Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n009.bw03.cabm.rutgers.edu 2.6.23.1-21.fc7 #1 SMP Thu Nov 1 20:28:15 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University ]2;n009.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR4394/cyana/calc25aali4abs.peaks d2oc_sw-final.prot nnoe.peaks aliabs-cycle7.peaks d2oc_sw.prot noeall.prot aliabs-cycle7-ref.peaks d2o.prot noec.prot aliabs.peaks demo.ovw noec_sw-final.prot alimod.peaks demo.pdb noec_sw.prot ali.peaks final.aco noefold.prot aromod.peaks final.ovw noe.prot aronoe.peaks final.pdb noe.seq aro.peaks finalstereo.cya noe_sw.prot atomsw.cya* final.upl overint.peaks AUTO.cya* FindTensor.cya* pegrdc autorun.cya* getfil pred1.tab CALC.cya* hb1.cya ramaplot.ps cleanlogali hb.awk rama.ps cleanlogaro hr4394rdc1 rdc1 cleanlogC hr43hb1.upl rdc2 cleanlogN hr43.rdc rdc3 cleanlogsim hy2.cya rdc.awk cnoe1.peaks init.cya* runcleanAli* cnoe2.peaks modali runcleanAro* cnoe4abs.peaks modali1 runcleansim* cnoeabs-cycle7.peaks modaro simc.peaks cnoeabs-cycle7-ref.peaks modaro1 simnoemod.peaks cnoeabs.peaks modC simnoe.peaks cnoe.peaks modC1 sr115c.pdb cyanalog modN ssa.cya cyana-mpi-software.e2173250 modN1 submit_cyana* cyana-mpi-software.e2173251 modpk talos2.aco cyana-mpi-software.o2173250 modsim talos.aco cyana-mpi-software.o2173251 modsim1 tensor cycle0.upl nnoe1.peaks test.ovw cycle1.noa nnoe2.peaks unc.peaks cycle1.ovw nnoe4abs.peaks unn.peaks cycle1.pdb nnoeabs-cycle7.peaks upl_c2d.cya* cycle1.upl nnoeabs-cycle7-ref.peaks upl_d2c.cya* d2oc.prot nnoeabs.peaks ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 H ASP 13 H HIS 14 H HE1 GLY 15 H ASP 16 H TRP 17 H HD1 HE3 THR 18 H TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE GLN 25 H LEU 26 H TYR 27 H GLU 28 H LEU 29 H GLY 31 H ASP 32 H LYS 34 H ARG 35 H QD PHE 43 H SER 44 H LYS 48 H ARG 49 H GLY 50 H THR 51 H VAL 53 H ASN 54 H ARG 55 H HB2 ILE 56 H ILE 58 H MET 59 H ALA 60 H LYS 61 H GLN 62 H VAL 63 H LEU 64 H ASP 65 H TYR 70 QE LEU 79 H ASN 84 H LYS 85 H LYS 86 H TRP 88 H ARG 89 H GLU 90 H ILE 91 H THR 92 H LYS 93 H GLY 94 H LEU 95 H ASN 96 H THR 99 H SER 100 H ILE 101 H THR 102 H SER 103 H ALA 104 H ALA 105 H PHE 106 H THR 107 H LEU 108 H ARG 109 H THR 110 H GLN 111 H TYR 117 HB2 CYS 121 H HG GLU 122 H LYS 123 H ARG 124 H GLY 125 H LEU 126 H SER 127 H ASN 128 H ASN 130 H GLU 131 H LEU 132 H GLN 133 H ALA 134 H ALA 135 H ILE 136 H ASP 137 H SER 138 H ASN 139 H ARG 140 H ARG 141 H GLU 142 H GLY 143 H ARG 144 H ARG 145 H 155 missing chemical shifts, completeness 81.9%. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4795 0.000 0.000 0.022 0.001 0 0.030 2 7471 0.000 0.000 0.017 0.001 0 0.020 3 7471 0.000 0.000 0.262 0.015 0 0.600 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1697 0.000 0.000 0.026 0.002 0 0.030 2 2339 0.000 0.000 0.003 0.000 0 0.020 3 2339 -2.000 -2.000 2.000 2.000 2339 0.600 Atom Residue Shift Median Deviation Peaks N MET 11 122.929 120.929 2.000 12 N ASP 13 119.984 117.984 2.000 14 N HIS 14 120.178 118.178 2.000 7 N GLY 15 108.795 106.795 2.000 3 N ASP 16 119.935 117.935 2.000 8 N TRP 17 121.558 119.558 2.000 11 NE1 TRP 17 128.553 126.553 2.000 10 N THR 18 113.544 111.544 2.000 5 NE2 GLN 22 109.643 107.643 2.000 14 N GLN 25 115.701 113.701 2.000 7 NE2 GLN 25 111.588 109.588 2.000 20 N LEU 26 117.765 115.765 2.000 20 N TYR 27 117.342 115.342 2.000 16 N GLU 28 113.846 111.846 2.000 15 N LEU 29 119.946 117.946 2.000 19 N ASP 30 109.037 107.037 2.000 19 N GLY 31 104.721 102.721 2.000 8 N ASP 32 125.077 123.077 2.000 19 N LYS 34 117.433 115.433 2.000 27 N ARG 35 121.111 119.111 2.000 22 N LYS 36 118.113 116.113 2.000 26 N GLU 37 115.428 113.428 2.000 20 N PHE 38 118.840 116.840 2.000 21 N LEU 39 119.507 117.507 2.000 17 N ASP 40 116.811 114.811 2.000 20 N ASP 41 121.079 119.079 2.000 13 N LEU 42 121.362 119.362 2.000 19 N PHE 43 116.674 114.674 2.000 18 N SER 44 115.843 113.843 2.000 18 N PHE 45 124.735 122.735 2.000 14 N MET 46 117.250 115.250 2.000 19 N GLN 47 119.786 117.786 2.000 24 NE2 GLN 47 112.074 110.074 2.000 15 N LYS 48 121.413 119.413 2.000 19 N ARG 49 115.669 113.669 2.000 18 NE ARG 49 83.514 81.514 2.000 9 N GLY 50 106.817 104.817 2.000 17 N THR 51 109.395 107.395 2.000 18 N VAL 53 121.529 119.529 2.000 12 ND2 ASN 54 112.074 110.074 2.000 12 N ARG 55 119.005 117.005 2.000 11 N ILE 56 123.654 121.654 2.000 10 N ILE 58 120.656 118.656 2.000 9 N MET 59 125.886 123.886 2.000 18 N ALA 60 129.846 127.846 2.000 8 N LYS 61 109.222 107.222 2.000 18 N GLN 62 119.014 117.014 2.000 17 NE2 GLN 62 111.721 109.721 2.000 14 N LEU 64 127.595 125.595 2.000 14 N ASP 65 124.986 122.986 2.000 14 N LEU 66 123.684 121.684 2.000 17 N PHE 67 113.066 111.066 2.000 26 N MET 68 117.963 115.963 2.000 20 N LEU 69 118.022 116.022 2.000 22 N TYR 70 118.241 116.241 2.000 25 N VAL 71 122.717 120.717 2.000 22 N LEU 72 117.309 115.309 2.000 20 N VAL 73 116.529 114.529 2.000 26 N THR 74 110.826 108.826 2.000 21 N GLU 75 125.137 123.137 2.000 23 N LYS 76 115.557 113.557 2.000 24 N GLY 77 102.808 100.808 2.000 20 N GLY 78 110.555 108.555 2.000 18 N LEU 79 121.541 119.541 2.000 15 N VAL 80 116.108 114.108 2.000 13 N GLU 81 120.339 118.339 2.000 18 N VAL 82 118.656 116.656 2.000 20 N ILE 83 117.547 115.547 2.000 19 N ASN 84 119.409 117.409 2.000 20 ND2 ASN 84 110.661 108.661 2.000 23 N LYS 85 116.659 114.659 2.000 20 N LYS 86 117.498 115.498 2.000 28 N LEU 87 116.878 114.878 2.000 25 N TRP 88 118.447 116.447 2.000 20 NE1 TRP 88 127.995 125.995 2.000 20 N GLU 90 117.838 115.838 2.000 23 N ILE 91 120.511 118.511 2.000 23 N THR 92 113.408 111.408 2.000 23 N LYS 93 120.755 118.755 2.000 23 N GLY 94 108.313 106.313 2.000 17 N LEU 95 118.968 116.968 2.000 15 N ASN 96 116.125 114.125 2.000 20 ND2 ASN 96 113.111 111.111 2.000 14 N LEU 97 117.929 115.929 2.000 22 N THR 99 113.663 111.663 2.000 10 N SER 100 114.049 112.049 2.000 13 N ILE 101 121.943 119.943 2.000 14 N THR 102 120.143 118.143 2.000 9 N SER 103 115.872 113.872 2.000 8 N ALA 104 124.100 122.100 2.000 10 N ALA 105 118.379 116.379 2.000 15 N PHE 106 117.433 115.433 2.000 17 N THR 107 118.333 116.333 2.000 18 N LEU 108 120.862 118.862 2.000 14 N ARG 109 118.507 116.507 2.000 25 N THR 110 114.504 112.504 2.000 19 N GLN 111 119.530 117.530 2.000 12 NE2 GLN 111 109.685 107.685 2.000 11 N TYR 112 121.481 119.481 2.000 22 N MET 113 118.991 116.991 2.000 21 N LYS 114 115.727 113.727 2.000 21 N TYR 115 110.383 108.383 2.000 21 N LEU 116 115.589 113.589 2.000 21 N TYR 117 120.321 118.321 2.000 21 N TYR 119 120.997 118.997 2.000 20 N GLU 120 120.420 118.420 2.000 18 N CYS 121 116.133 114.133 2.000 19 N GLU 122 119.500 117.500 2.000 15 N LYS 123 114.874 112.874 2.000 20 N ARG 124 115.495 113.495 2.000 19 N GLY 125 109.395 107.395 2.000 13 N LEU 126 120.202 118.202 2.000 15 N SER 127 114.175 112.175 2.000 14 N ASN 128 115.994 113.994 2.000 16 ND2 ASN 128 115.377 113.377 2.000 21 N ASN 130 117.410 115.410 2.000 20 ND2 ASN 130 113.376 111.376 2.000 13 N GLU 131 122.133 120.133 2.000 19 N LEU 132 121.566 119.566 2.000 25 N GLN 133 118.254 116.254 2.000 21 NE2 GLN 133 114.467 112.467 2.000 25 N ALA 134 119.758 117.758 2.000 20 N ALA 135 122.129 120.129 2.000 19 N ILE 136 118.962 116.962 2.000 20 N ASP 137 121.142 119.142 2.000 23 N SER 138 115.126 113.126 2.000 25 N ASN 139 119.911 117.911 2.000 17 ND2 ASN 139 114.430 112.430 2.000 27 N ARG 140 120.421 118.421 2.000 20 N ARG 141 121.171 119.171 2.000 16 N GLU 142 120.421 118.421 2.000 14 N GLY 143 109.135 107.135 2.000 12 N ARG 144 120.800 118.800 2.000 12 N ARG 145 127.412 125.412 2.000 16 134 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 6002 3 -2.000 N ASP 13 6003 3 -2.000 N ASP 13 6004 3 -2.000 N ASP 13 6005 3 -2.000 N ASP 13 6006 3 -2.000 N ASP 13 6007 3 -2.000 N ASP 13 6008 3 -2.000 N ASP 13 6009 3 -2.000 N ASP 13 6010 3 -2.000 N ASP 13 6011 3 -2.000 N ASP 13 6012 3 -2.000 N ASP 13 6014 3 -2.000 N HIS 14 6016 3 -2.000 N HIS 14 6017 3 -2.000 N HIS 14 6018 3 -2.000 N HIS 14 6019 3 -2.000 N HIS 14 6020 3 -2.000 N HIS 14 6021 3 -2.000 N HIS 14 6024 3 -2.000 N GLY 15 6030 3 -2.000 N GLY 15 6031 3 -2.000 N GLY 15 6033 3 -2.000 N ASP 16 6034 3 -2.000 N ASP 16 6035 3 -2.000 N ASP 16 6036 3 -2.000 N ASP 16 6037 3 -2.000 N ASP 16 6038 3 -2.000 N ASP 16 6039 3 -2.000 N ASP 16 6040 3 -2.000 N ASP 16 6041 3 -2.000 N TRP 17 6042 3 -2.000 N TRP 17 6043 3 -2.000 N TRP 17 6044 3 -2.000 N TRP 17 6045 3 -2.000 N TRP 17 6046 3 -2.000 N TRP 17 6047 3 -2.000 N TRP 17 6048 3 -2.000 N TRP 17 6049 3 -2.000 N TRP 17 6055 3 -2.000 NE1 TRP 17 6056 3 -2.000 NE1 TRP 17 6057 3 -2.000 NE1 TRP 17 6058 3 -2.000 NE2 GLN 25 6059 3 -2.000 NE2 GLN 25 6060 3 -2.000 NE2 GLN 25 6061 3 -2.000 NE2 GLN 25 6062 3 -2.000 NE2 GLN 25 6063 3 -2.000 NE2 GLN 25 6064 3 -2.000 NE2 GLN 25 6065 3 -2.000 NE2 GLN 25 6066 3 -2.000 NE2 GLN 25 6067 3 -2.000 NE2 GLN 25 6068 3 -2.000 NE2 GLN 25 6069 3 -2.000 NE2 GLN 25 6070 3 -2.000 NE2 GLN 25 6071 3 -2.000 NE2 GLN 25 6072 3 -2.000 N LEU 26 6073 3 -2.000 N LEU 26 6074 3 -2.000 N LEU 26 6075 3 -2.000 N LEU 26 6076 3 -2.000 N LEU 26 6077 3 -2.000 N LEU 26 6078 3 -2.000 N LEU 26 6080 3 -2.000 N LEU 26 6081 3 -2.000 N LEU 26 6082 3 -2.000 N LEU 26 6083 3 -2.000 N LEU 26 6084 3 -2.000 N LEU 26 6085 3 -2.000 N LEU 26 6086 3 -2.000 N LEU 26 6087 3 -2.000 N TYR 27 6088 3 -2.000 N TYR 27 6089 3 -2.000 N TYR 27 6090 3 -2.000 N TYR 27 6091 3 -2.000 N TYR 27 6092 3 -2.000 N TYR 27 6093 3 -2.000 N TYR 27 6094 3 -2.000 N TYR 27 6095 3 -2.000 N TYR 27 6096 3 -2.000 N TYR 27 6097 3 -2.000 N TYR 27 6098 3 -2.000 N TYR 27 6100 3 -2.000 N TYR 27 6101 3 -2.000 N GLU 28 6102 3 -2.000 N GLU 28 6103 3 -2.000 N GLU 28 6104 3 -2.000 N GLU 28 6105 3 -2.000 N GLU 28 6108 3 -2.000 N GLU 28 6109 3 -2.000 N GLU 28 6110 3 -2.000 N GLU 28 6111 3 -2.000 N GLU 28 6112 3 -2.000 N GLU 28 6113 3 -2.000 N GLU 28 6114 3 -2.000 N LEU 29 6115 3 -2.000 N LEU 29 6116 3 -2.000 N LEU 29 6117 3 -2.000 N LEU 29 6118 3 -2.000 N LEU 29 6119 3 -2.000 N LEU 29 6120 3 -2.000 N LEU 29 6121 3 -2.000 N LEU 29 6122 3 -2.000 N LEU 29 6123 3 -2.000 N LEU 29 6124 3 -2.000 N LEU 29 6125 3 -2.000 N LEU 29 6126 3 -2.000 N LEU 29 6127 3 -2.000 N LEU 29 6128 3 -2.000 N ASP 30 6129 3 -2.000 N ASP 30 6130 3 -2.000 N ASP 30 6131 3 -2.000 N ASP 30 6132 3 -2.000 N ASP 30 6133 3 -2.000 N ASP 30 6134 3 -2.000 N ASP 30 6135 3 -2.000 N ASP 30 6136 3 -2.000 N ASP 30 6137 3 -2.000 N ASP 30 6138 3 -2.000 N ASP 30 6139 3 -2.000 N ASP 30 6140 3 -2.000 N GLY 31 6142 3 -2.000 N GLY 31 6143 3 -2.000 N GLY 31 6144 3 -2.000 N GLY 31 6145 3 -2.000 N GLY 31 6146 3 -2.000 N GLY 31 6147 3 -2.000 N GLY 31 6148 3 -2.000 N ASP 32 6149 3 -2.000 N ASP 32 6150 3 -2.000 N ASP 32 6151 3 -2.000 N ASP 32 6152 3 -2.000 N ASP 32 6153 3 -2.000 N ASP 32 6154 3 -2.000 N ASP 32 6155 3 -2.000 N LYS 34 6156 3 -2.000 N LYS 34 6157 3 -2.000 N LYS 34 6158 3 -2.000 N LYS 34 6159 3 -2.000 N LYS 34 6160 3 -2.000 N LYS 34 6161 3 -2.000 N LYS 34 6162 3 -2.000 N LYS 34 6163 3 -2.000 N LYS 34 6164 3 -2.000 N LYS 34 6165 3 -2.000 N LYS 34 6166 3 -2.000 N LYS 34 6167 3 -2.000 N LYS 34 6168 3 -2.000 N LYS 34 6169 3 -2.000 N LYS 34 6170 3 -2.000 N LYS 34 6171 3 -2.000 N LYS 34 6172 3 -2.000 N LYS 34 6173 3 -2.000 N ARG 35 6174 3 -2.000 N ARG 35 6175 3 -2.000 N ARG 35 6176 3 -2.000 N ARG 35 6177 3 -2.000 N ARG 35 6178 3 -2.000 N ARG 35 6179 3 -2.000 N ARG 35 6180 3 -2.000 N ARG 35 6181 3 -2.000 N ARG 35 6184 3 -2.000 N ARG 35 6185 3 -2.000 N ARG 35 6186 3 -2.000 N ARG 35 6187 3 -2.000 N ARG 35 6188 3 -2.000 N ARG 35 6191 3 -2.000 N ARG 35 6192 3 -2.000 N ARG 35 6193 3 -2.000 N LYS 36 6194 3 -2.000 N LYS 36 6195 3 -2.000 N LYS 36 6196 3 -2.000 N LYS 36 6197 3 -2.000 N LYS 36 6198 3 -2.000 N LYS 36 6199 3 -2.000 N LYS 36 6202 3 -2.000 N LYS 36 6203 3 -2.000 N LYS 36 6204 3 -2.000 N LYS 36 6205 3 -2.000 N LYS 36 6206 3 -2.000 N LYS 36 6207 3 -2.000 N LYS 36 6208 3 -2.000 N LYS 36 6209 3 -2.000 N LYS 36 6210 3 -2.000 N LYS 36 6213 3 -2.000 N GLU 37 6214 3 -2.000 N GLU 37 6215 3 -2.000 N GLU 37 6217 3 -2.000 N GLU 37 6218 3 -2.000 N GLU 37 6219 3 -2.000 N GLU 37 6220 3 -2.000 N GLU 37 6221 3 -2.000 N GLU 37 6222 3 -2.000 N GLU 37 6223 3 -2.000 N GLU 37 6226 3 -2.000 N GLU 37 6227 3 -2.000 N GLU 37 6228 3 -2.000 N GLU 37 6229 3 -2.000 N GLU 37 6230 3 -2.000 N GLU 37 6231 3 -2.000 N GLU 37 6232 3 -2.000 N GLU 37 6233 3 -2.000 N PHE 38 6234 3 -2.000 N PHE 38 6235 3 -2.000 N PHE 38 6236 3 -2.000 N PHE 38 6237 3 -2.000 N PHE 38 6238 3 -2.000 N PHE 38 6239 3 -2.000 N PHE 38 6240 3 -2.000 N PHE 38 6241 3 -2.000 N PHE 38 6242 3 -2.000 N PHE 38 6243 3 -2.000 N PHE 38 6244 3 -2.000 N PHE 38 6245 3 -2.000 N PHE 38 6246 3 -2.000 N PHE 38 6247 3 -2.000 N PHE 38 6249 3 -2.000 N PHE 38 6250 3 -2.000 N PHE 38 6251 3 -2.000 N LEU 39 6252 3 -2.000 N LEU 39 6253 3 -2.000 N LEU 39 6254 3 -2.000 N LEU 39 6256 3 -2.000 N LEU 39 6257 3 -2.000 N LEU 39 6258 3 -2.000 N LEU 39 6259 3 -2.000 N LEU 39 6260 3 -2.000 N LEU 39 6263 3 -2.000 N LEU 39 6264 3 -2.000 N LEU 39 6265 3 -2.000 N LEU 39 6266 3 -2.000 N LEU 39 6267 3 -2.000 N LEU 39 6268 3 -2.000 N LEU 39 6269 3 -2.000 N LEU 39 6271 3 -2.000 N ASP 40 6272 3 -2.000 N ASP 40 6273 3 -2.000 N ASP 40 6274 3 -2.000 N ASP 40 6275 3 -2.000 N ASP 40 6276 3 -2.000 N ASP 40 6277 3 -2.000 N ASP 40 6278 3 -2.000 N ASP 40 6279 3 -2.000 N ASP 40 6280 3 -2.000 N ASP 40 6281 3 -2.000 N ASP 40 6282 3 -2.000 N ASP 40 6283 3 -2.000 N ASP 40 6284 3 -2.000 N ASP 40 6285 3 -2.000 N ASP 40 6286 3 -2.000 N ASP 40 6287 3 -2.000 N ASP 40 6288 3 -2.000 N ASP 41 6289 3 -2.000 N ASP 41 6290 3 -2.000 N ASP 41 6292 3 -2.000 N ASP 41 6293 3 -2.000 N ASP 41 6294 3 -2.000 N ASP 41 6295 3 -2.000 N ASP 41 6296 3 -2.000 N ASP 41 6297 3 -2.000 N ASP 41 6298 3 -2.000 N ASP 41 6299 3 -2.000 N ASP 41 6300 3 -2.000 N ASP 41 6301 3 -2.000 N ASP 41 6302 3 -2.000 N LEU 42 6303 3 -2.000 N LEU 42 6304 3 -2.000 N LEU 42 6305 3 -2.000 N LEU 42 6306 3 -2.000 N LEU 42 6307 3 -2.000 N LEU 42 6308 3 -2.000 N LEU 42 6309 3 -2.000 N LEU 42 6310 3 -2.000 N LEU 42 6311 3 -2.000 N LEU 42 6312 3 -2.000 N LEU 42 6313 3 -2.000 N LEU 42 6314 3 -2.000 N LEU 42 6315 3 -2.000 N LEU 42 6316 3 -2.000 N LEU 42 6317 3 -2.000 N LEU 42 6319 3 -2.000 N PHE 43 6320 3 -2.000 N PHE 43 6322 3 -2.000 N PHE 43 6323 3 -2.000 N PHE 43 6324 3 -2.000 N PHE 43 6325 3 -2.000 N PHE 43 6326 3 -2.000 N PHE 43 6327 3 -2.000 N PHE 43 6328 3 -2.000 N PHE 43 6329 3 -2.000 N PHE 43 6330 3 -2.000 N PHE 43 6331 3 -2.000 N PHE 43 6332 3 -2.000 N PHE 43 6333 3 -2.000 N PHE 43 6334 3 -2.000 N PHE 43 6337 3 -2.000 N PHE 43 6338 3 -2.000 N PHE 43 6339 3 -2.000 N SER 44 6340 3 -2.000 N SER 44 6341 3 -2.000 N SER 44 6342 3 -2.000 N SER 44 6343 3 -2.000 N SER 44 6344 3 -2.000 N SER 44 6345 3 -2.000 N SER 44 6346 3 -2.000 N SER 44 6347 3 -2.000 N SER 44 6348 3 -2.000 N SER 44 6351 3 -2.000 N SER 44 6352 3 -2.000 N SER 44 6353 3 -2.000 N SER 44 6354 3 -2.000 N SER 44 6355 3 -2.000 N SER 44 6356 3 -2.000 N PHE 45 6357 3 -2.000 N PHE 45 6358 3 -2.000 N PHE 45 6359 3 -2.000 N PHE 45 6360 3 -2.000 N PHE 45 6361 3 -2.000 N PHE 45 6362 3 -2.000 N PHE 45 6363 3 -2.000 N PHE 45 6364 3 -2.000 N PHE 45 6365 3 -2.000 N PHE 45 6366 3 -2.000 N PHE 45 6367 3 -2.000 N PHE 45 6368 3 -2.000 N PHE 45 6371 3 -2.000 N PHE 45 6373 3 -2.000 N MET 46 6374 3 -2.000 N MET 46 6375 3 -2.000 N MET 46 6377 3 -2.000 N MET 46 6378 3 -2.000 N MET 46 6379 3 -2.000 N MET 46 6380 3 -2.000 N MET 46 6381 3 -2.000 N MET 46 6382 3 -2.000 N MET 46 6385 3 -2.000 N MET 46 6386 3 -2.000 N MET 46 6387 3 -2.000 N MET 46 6388 3 -2.000 N MET 46 6390 3 -2.000 N MET 46 6391 3 -2.000 N MET 46 6392 3 -2.000 N MET 46 6393 3 -2.000 N GLN 47 6394 3 -2.000 N GLN 47 6395 3 -2.000 N GLN 47 6396 3 -2.000 N GLN 47 6397 3 -2.000 N GLN 47 6398 3 -2.000 N GLN 47 6399 3 -2.000 N GLN 47 6400 3 -2.000 N GLN 47 6401 3 -2.000 N GLN 47 6402 3 -2.000 N GLN 47 6403 3 -2.000 N GLN 47 6404 3 -2.000 N GLN 47 6405 3 -2.000 N GLN 47 6406 3 -2.000 N GLN 47 6407 3 -2.000 N GLN 47 6408 3 -2.000 N GLN 47 6409 3 -2.000 N GLN 47 6412 3 -2.000 N GLN 47 6413 3 -2.000 NE2 GLN 47 6415 3 -2.000 NE2 GLN 47 6416 3 -2.000 NE2 GLN 47 6417 3 -2.000 NE2 GLN 47 6418 3 -2.000 NE2 GLN 47 6419 3 -2.000 NE2 GLN 47 6421 3 -2.000 NE2 GLN 47 6424 3 -2.000 NE2 GLN 47 6426 3 -2.000 NE2 GLN 47 6427 3 -2.000 NE2 GLN 47 6428 3 -2.000 NE2 GLN 47 6429 3 -2.000 N LYS 48 6430 3 -2.000 N LYS 48 6431 3 -2.000 N LYS 48 6432 3 -2.000 N LYS 48 6433 3 -2.000 N LYS 48 6434 3 -2.000 N LYS 48 6435 3 -2.000 N LYS 48 6436 3 -2.000 N LYS 48 6437 3 -2.000 N LYS 48 6438 3 -2.000 N LYS 48 6439 3 -2.000 N LYS 48 6442 3 -2.000 N LYS 48 6443 3 -2.000 N LYS 48 6444 3 -2.000 N LYS 48 6445 3 -2.000 N LYS 48 6446 3 -2.000 N LYS 48 6447 3 -2.000 N LYS 48 6448 3 -2.000 N LYS 48 6451 3 -2.000 N LYS 48 6452 3 -2.000 N ARG 49 6453 3 -2.000 N ARG 49 6454 3 -2.000 N ARG 49 6455 3 -2.000 N ARG 49 6456 3 -2.000 N ARG 49 6457 3 -2.000 N ARG 49 6458 3 -2.000 N ARG 49 6463 3 -2.000 N ARG 49 6464 3 -2.000 N ARG 49 6465 3 -2.000 N ARG 49 6466 3 -2.000 N ARG 49 6467 3 -2.000 N ARG 49 6468 3 -2.000 N ARG 49 6469 3 -2.000 N ARG 49 6470 3 -2.000 N ARG 49 6471 3 -2.000 N GLY 50 6472 3 -2.000 N GLY 50 6473 3 -2.000 N GLY 50 6474 3 -2.000 N GLY 50 6475 3 -2.000 N GLY 50 6476 3 -2.000 N GLY 50 6477 3 -2.000 N GLY 50 6480 3 -2.000 N GLY 50 6481 3 -2.000 N GLY 50 6482 3 -2.000 N GLY 50 6483 3 -2.000 N THR 51 6484 3 -2.000 N THR 51 6485 3 -2.000 N THR 51 6486 3 -2.000 N THR 51 6487 3 -2.000 N THR 51 6488 3 -2.000 N THR 51 6489 3 -2.000 N THR 51 6490 3 -2.000 N VAL 53 6491 3 -2.000 N VAL 53 6492 3 -2.000 N VAL 53 6493 3 -2.000 N VAL 53 6494 3 -2.000 N VAL 53 6498 3 -2.000 N VAL 53 6499 3 -2.000 N VAL 53 6500 3 -2.000 N VAL 53 6501 3 -2.000 N VAL 53 6506 3 -2.000 N ILE 56 6507 3 -2.000 N ILE 56 6508 3 -2.000 N ILE 56 6514 3 -2.000 N ILE 56 6515 3 -2.000 N ILE 56 6516 3 -2.000 N ILE 56 6517 3 -2.000 N ILE 56 6518 3 -2.000 N ILE 56 6519 3 -2.000 N ILE 58 6520 3 -2.000 N ILE 58 6521 3 -2.000 N ILE 58 6527 3 -2.000 N ILE 58 6528 3 -2.000 N ILE 58 6529 3 -2.000 N ILE 58 6530 3 -2.000 N ILE 58 6531 3 -2.000 N ILE 58 6532 3 -2.000 N ILE 58 6534 3 -2.000 N MET 59 6536 3 -2.000 N MET 59 6537 3 -2.000 N MET 59 6538 3 -2.000 N MET 59 6539 3 -2.000 N MET 59 6540 3 -2.000 N MET 59 6541 3 -2.000 N MET 59 6542 3 -2.000 N MET 59 6543 3 -2.000 N MET 59 6544 3 -2.000 N MET 59 6547 3 -2.000 N MET 59 6549 3 -2.000 N ALA 60 6551 3 -2.000 N ALA 60 6554 3 -2.000 N ALA 60 6555 3 -2.000 N ALA 60 6557 3 -2.000 N ALA 60 6558 3 -2.000 N ALA 60 6559 3 -2.000 N ALA 60 6560 3 -2.000 N LYS 61 6561 3 -2.000 N LYS 61 6562 3 -2.000 N LYS 61 6563 3 -2.000 N LYS 61 6564 3 -2.000 N LYS 61 6565 3 -2.000 N LYS 61 6566 3 -2.000 N LYS 61 6567 3 -2.000 N LYS 61 6568 3 -2.000 N LYS 61 6569 3 -2.000 N LYS 61 6570 3 -2.000 N LYS 61 6573 3 -2.000 N LYS 61 6574 3 -2.000 N GLN 62 6575 3 -2.000 N GLN 62 6576 3 -2.000 N GLN 62 6577 3 -2.000 N GLN 62 6578 3 -2.000 N GLN 62 6579 3 -2.000 N GLN 62 6580 3 -2.000 N GLN 62 6585 3 -2.000 N GLN 62 6586 3 -2.000 N GLN 62 6587 3 -2.000 N GLN 62 6588 3 -2.000 N GLN 62 6589 3 -2.000 N GLN 62 6592 3 -2.000 NE2 GLN 62 6595 3 -2.000 NE2 GLN 62 6596 3 -2.000 NE2 GLN 62 6597 3 -2.000 NE2 GLN 62 6598 3 -2.000 NE2 GLN 62 6599 3 -2.000 NE2 GLN 62 6600 3 -2.000 NE2 GLN 62 6603 3 -2.000 NE2 GLN 62 6604 3 -2.000 NE2 GLN 62 6605 3 -2.000 NE2 GLN 62 6606 3 -2.000 NE2 GLN 62 6607 3 -2.000 NE2 GLN 62 6608 3 -2.000 N LEU 64 6609 3 -2.000 N LEU 64 6610 3 -2.000 N LEU 64 6611 3 -2.000 N LEU 64 6612 3 -2.000 N LEU 64 6613 3 -2.000 N LEU 64 6614 3 -2.000 N LEU 64 6615 3 -2.000 N LEU 64 6616 3 -2.000 N LEU 64 6617 3 -2.000 N LEU 64 6618 3 -2.000 N LEU 64 6620 3 -2.000 N ASP 65 6622 3 -2.000 N ASP 65 6623 3 -2.000 N ASP 65 6624 3 -2.000 N ASP 65 6625 3 -2.000 N ASP 65 6626 3 -2.000 N ASP 65 6627 3 -2.000 N ASP 65 6628 3 -2.000 N ASP 65 6629 3 -2.000 N ASP 65 6630 3 -2.000 N ASP 65 6631 3 -2.000 N ASP 65 6632 3 -2.000 N LEU 66 6634 3 -2.000 N LEU 66 6635 3 -2.000 N LEU 66 6636 3 -2.000 N LEU 66 6637 3 -2.000 N LEU 66 6638 3 -2.000 N LEU 66 6639 3 -2.000 N LEU 66 6640 3 -2.000 N LEU 66 6641 3 -2.000 N LEU 66 6642 3 -2.000 N LEU 66 6643 3 -2.000 N LEU 66 6644 3 -2.000 N LEU 66 6645 3 -2.000 N PHE 67 6646 3 -2.000 N PHE 67 6647 3 -2.000 N PHE 67 6648 3 -2.000 N PHE 67 6649 3 -2.000 N PHE 67 6650 3 -2.000 N PHE 67 6651 3 -2.000 N PHE 67 6652 3 -2.000 N PHE 67 6653 3 -2.000 N PHE 67 6654 3 -2.000 N PHE 67 6655 3 -2.000 N PHE 67 6656 3 -2.000 N PHE 67 6659 3 -2.000 N PHE 67 6660 3 -2.000 N PHE 67 6661 3 -2.000 N MET 68 6662 3 -2.000 N MET 68 6663 3 -2.000 N MET 68 6664 3 -2.000 N MET 68 6665 3 -2.000 N MET 68 6666 3 -2.000 N MET 68 6667 3 -2.000 N MET 68 6668 3 -2.000 N MET 68 6671 3 -2.000 N MET 68 6672 3 -2.000 N MET 68 6673 3 -2.000 N MET 68 6674 3 -2.000 N MET 68 6675 3 -2.000 N MET 68 6676 3 -2.000 N MET 68 6677 3 -2.000 N MET 68 6678 3 -2.000 N MET 68 6679 3 -2.000 N LEU 69 6680 3 -2.000 N LEU 69 6681 3 -2.000 N LEU 69 6682 3 -2.000 N LEU 69 6683 3 -2.000 N LEU 69 6684 3 -2.000 N LEU 69 6685 3 -2.000 N LEU 69 6686 3 -2.000 N LEU 69 6687 3 -2.000 N LEU 69 6688 3 -2.000 N LEU 69 6689 3 -2.000 N LEU 69 6690 3 -2.000 N LEU 69 6691 3 -2.000 N LEU 69 6692 3 -2.000 N LEU 69 6693 3 -2.000 N LEU 69 6694 3 -2.000 N LEU 69 6695 3 -2.000 N LEU 69 6696 3 -2.000 N LEU 69 6697 3 -2.000 N LEU 69 6698 3 -2.000 N TYR 70 6699 3 -2.000 N TYR 70 6700 3 -2.000 N TYR 70 6701 3 -2.000 N TYR 70 6702 3 -2.000 N TYR 70 6703 3 -2.000 N TYR 70 6704 3 -2.000 N TYR 70 6705 3 -2.000 N TYR 70 6706 3 -2.000 N TYR 70 6707 3 -2.000 N TYR 70 6708 3 -2.000 N TYR 70 6709 3 -2.000 N TYR 70 6710 3 -2.000 N TYR 70 6711 3 -2.000 N TYR 70 6712 3 -2.000 N TYR 70 6715 3 -2.000 N TYR 70 6716 3 -2.000 N TYR 70 6717 3 -2.000 N VAL 71 6718 3 -2.000 N VAL 71 6719 3 -2.000 N VAL 71 6720 3 -2.000 N VAL 71 6721 3 -2.000 N VAL 71 6722 3 -2.000 N VAL 71 6723 3 -2.000 N VAL 71 6724 3 -2.000 N VAL 71 6725 3 -2.000 N VAL 71 6726 3 -2.000 N VAL 71 6728 3 -2.000 N VAL 71 6729 3 -2.000 N VAL 71 6730 3 -2.000 N VAL 71 6731 3 -2.000 N VAL 71 6732 3 -2.000 N VAL 71 6733 3 -2.000 N VAL 71 6734 3 -2.000 N LEU 72 6735 3 -2.000 N LEU 72 6736 3 -2.000 N LEU 72 6739 3 -2.000 N LEU 72 6740 3 -2.000 N LEU 72 6741 3 -2.000 N LEU 72 6742 3 -2.000 N LEU 72 6743 3 -2.000 N LEU 72 6744 3 -2.000 N LEU 72 6745 3 -2.000 N LEU 72 6746 3 -2.000 N LEU 72 6747 3 -2.000 N LEU 72 6748 3 -2.000 N LEU 72 6749 3 -2.000 N LEU 72 6750 3 -2.000 N LEU 72 6751 3 -2.000 N LEU 72 6752 3 -2.000 N VAL 73 6753 3 -2.000 N VAL 73 6754 3 -2.000 N VAL 73 6755 3 -2.000 N VAL 73 6757 3 -2.000 N VAL 73 6758 3 -2.000 N VAL 73 6759 3 -2.000 N VAL 73 6760 3 -2.000 N VAL 73 6761 3 -2.000 N VAL 73 6762 3 -2.000 N VAL 73 6763 3 -2.000 N VAL 73 6764 3 -2.000 N VAL 73 6765 3 -2.000 N VAL 73 6766 3 -2.000 N VAL 73 6767 3 -2.000 N VAL 73 6768 3 -2.000 N VAL 73 6769 3 -2.000 N VAL 73 6770 3 -2.000 N THR 74 6771 3 -2.000 N THR 74 6772 3 -2.000 N THR 74 6773 3 -2.000 N THR 74 6774 3 -2.000 N THR 74 6775 3 -2.000 N THR 74 6776 3 -2.000 N THR 74 6777 3 -2.000 N THR 74 6778 3 -2.000 N THR 74 6779 3 -2.000 N THR 74 6780 3 -2.000 N THR 74 6781 3 -2.000 N THR 74 6782 3 -2.000 N THR 74 6783 3 -2.000 N THR 74 6784 3 -2.000 N THR 74 6785 3 -2.000 N GLU 75 6786 3 -2.000 N GLU 75 6787 3 -2.000 N GLU 75 6788 3 -2.000 N GLU 75 6789 3 -2.000 N GLU 75 6790 3 -2.000 N GLU 75 6791 3 -2.000 N GLU 75 6792 3 -2.000 N GLU 75 6793 3 -2.000 N GLU 75 6794 3 -2.000 N GLU 75 6795 3 -2.000 N GLU 75 6796 3 -2.000 N GLU 75 6797 3 -2.000 N GLU 75 6798 3 -2.000 N GLU 75 6799 3 -2.000 N GLU 75 6800 3 -2.000 N LYS 76 6801 3 -2.000 N LYS 76 6802 3 -2.000 N LYS 76 6803 3 -2.000 N LYS 76 6804 3 -2.000 N LYS 76 6805 3 -2.000 N LYS 76 6806 3 -2.000 N LYS 76 6807 3 -2.000 N LYS 76 6808 3 -2.000 N LYS 76 6809 3 -2.000 N LYS 76 6810 3 -2.000 N LYS 76 6811 3 -2.000 N LYS 76 6812 3 -2.000 N LYS 76 6813 3 -2.000 N LYS 76 6814 3 -2.000 N LYS 76 6815 3 -2.000 N LYS 76 6816 3 -2.000 N LYS 76 6817 3 -2.000 N LYS 76 6820 3 -2.000 N LYS 76 6821 3 -2.000 N GLY 77 6822 3 -2.000 N GLY 77 6823 3 -2.000 N GLY 77 6824 3 -2.000 N GLY 77 6825 3 -2.000 N GLY 77 6827 3 -2.000 N GLY 77 6832 3 -2.000 N GLY 77 6833 3 -2.000 N GLY 77 6834 3 -2.000 N GLY 77 6835 3 -2.000 N GLY 78 6836 3 -2.000 N GLY 78 6837 3 -2.000 N GLY 78 6838 3 -2.000 N GLY 78 6839 3 -2.000 N GLY 78 6840 3 -2.000 N GLY 78 6841 3 -2.000 N GLY 78 6842 3 -2.000 N LEU 79 6843 3 -2.000 N LEU 79 6844 3 -2.000 N LEU 79 6845 3 -2.000 N LEU 79 6846 3 -2.000 N LEU 79 6847 3 -2.000 N LEU 79 6848 3 -2.000 N LEU 79 6849 3 -2.000 N LEU 79 6850 3 -2.000 N LEU 79 6851 3 -2.000 N LEU 79 6852 3 -2.000 N LEU 79 6854 3 -2.000 N VAL 80 6855 3 -2.000 N VAL 80 6856 3 -2.000 N VAL 80 6857 3 -2.000 N VAL 80 6858 3 -2.000 N VAL 80 6859 3 -2.000 N VAL 80 6860 3 -2.000 N VAL 80 6861 3 -2.000 N VAL 80 6862 3 -2.000 N VAL 80 6863 3 -2.000 N VAL 80 6864 3 -2.000 N VAL 80 6865 3 -2.000 N VAL 80 6866 3 -2.000 N VAL 80 6868 3 -2.000 N GLU 81 6870 3 -2.000 N GLU 81 6871 3 -2.000 N GLU 81 6872 3 -2.000 N GLU 81 6873 3 -2.000 N GLU 81 6874 3 -2.000 N GLU 81 6875 3 -2.000 N GLU 81 6876 3 -2.000 N GLU 81 6877 3 -2.000 N GLU 81 6878 3 -2.000 N GLU 81 6879 3 -2.000 N GLU 81 6880 3 -2.000 N GLU 81 6881 3 -2.000 N GLU 81 6882 3 -2.000 N GLU 81 6883 3 -2.000 N VAL 82 6884 3 -2.000 N VAL 82 6885 3 -2.000 N VAL 82 6886 3 -2.000 N VAL 82 6887 3 -2.000 N VAL 82 6888 3 -2.000 N VAL 82 6889 3 -2.000 N VAL 82 6890 3 -2.000 N VAL 82 6891 3 -2.000 N VAL 82 6892 3 -2.000 N VAL 82 6893 3 -2.000 N VAL 82 6894 3 -2.000 N VAL 82 6895 3 -2.000 N VAL 82 6896 3 -2.000 N VAL 82 6897 3 -2.000 N VAL 82 6898 3 -2.000 N VAL 82 6899 3 -2.000 N ILE 83 6900 3 -2.000 N ILE 83 6901 3 -2.000 N ILE 83 6902 3 -2.000 N ILE 83 6903 3 -2.000 N ILE 83 6904 3 -2.000 N ILE 83 6905 3 -2.000 N ILE 83 6906 3 -2.000 N ILE 83 6907 3 -2.000 N ILE 83 6908 3 -2.000 N ILE 83 6909 3 -2.000 N ILE 83 6910 3 -2.000 N ILE 83 6911 3 -2.000 N ILE 83 6912 3 -2.000 N ILE 83 6913 3 -2.000 N ILE 83 6914 3 -2.000 N ILE 83 6915 3 -2.000 N ILE 83 6917 3 -2.000 N ASN 84 6918 3 -2.000 N ASN 84 6919 3 -2.000 N ASN 84 6920 3 -2.000 N ASN 84 6921 3 -2.000 N ASN 84 6922 3 -2.000 N ASN 84 6923 3 -2.000 N ASN 84 6924 3 -2.000 N ASN 84 6925 3 -2.000 N ASN 84 6926 3 -2.000 N ASN 84 6927 3 -2.000 N ASN 84 6928 3 -2.000 N ASN 84 6929 3 -2.000 N ASN 84 6930 3 -2.000 N ASN 84 6931 3 -2.000 N ASN 84 6932 3 -2.000 N ASN 84 6933 3 -2.000 N ASN 84 6934 3 -2.000 N ASN 84 6935 3 -2.000 ND2 ASN 84 6936 3 -2.000 ND2 ASN 84 6937 3 -2.000 ND2 ASN 84 6938 3 -2.000 ND2 ASN 84 6939 3 -2.000 ND2 ASN 84 6940 3 -2.000 ND2 ASN 84 6941 3 -2.000 ND2 ASN 84 6942 3 -2.000 ND2 ASN 84 6943 3 -2.000 ND2 ASN 84 6944 3 -2.000 ND2 ASN 84 6945 3 -2.000 ND2 ASN 84 6946 3 -2.000 ND2 ASN 84 6947 3 -2.000 N LYS 85 6948 3 -2.000 N LYS 85 6949 3 -2.000 N LYS 85 6950 3 -2.000 N LYS 85 6952 3 -2.000 N LYS 85 6953 3 -2.000 N LYS 85 6954 3 -2.000 N LYS 85 6955 3 -2.000 N LYS 85 6958 3 -2.000 N LYS 85 6959 3 -2.000 N LYS 85 6960 3 -2.000 N LYS 85 6961 3 -2.000 N LYS 85 6962 3 -2.000 N LYS 85 6963 3 -2.000 N LYS 85 6964 3 -2.000 N LYS 85 6967 3 -2.000 N LYS 85 6968 3 -2.000 N LYS 86 6969 3 -2.000 N LYS 86 6970 3 -2.000 N LYS 86 6971 3 -2.000 N LYS 86 6972 3 -2.000 N LYS 86 6973 3 -2.000 N LYS 86 6974 3 -2.000 N LYS 86 6977 3 -2.000 N LYS 86 6978 3 -2.000 N LYS 86 6979 3 -2.000 N LYS 86 6980 3 -2.000 N LYS 86 6981 3 -2.000 N LYS 86 6982 3 -2.000 N LYS 86 6983 3 -2.000 N LYS 86 6984 3 -2.000 N LYS 86 6985 3 -2.000 N LYS 86 6986 3 -2.000 N LYS 86 6987 3 -2.000 N LYS 86 6988 3 -2.000 N LYS 86 6989 3 -2.000 N LEU 87 6990 3 -2.000 N LEU 87 6991 3 -2.000 N LEU 87 6992 3 -2.000 N LEU 87 6993 3 -2.000 N LEU 87 6994 3 -2.000 N LEU 87 6995 3 -2.000 N LEU 87 6996 3 -2.000 N LEU 87 6998 3 -2.000 N LEU 87 6999 3 -2.000 N LEU 87 7000 3 -2.000 N LEU 87 7001 3 -2.000 N LEU 87 7002 3 -2.000 N LEU 87 7003 3 -2.000 N LEU 87 7004 3 -2.000 N LEU 87 7005 3 -2.000 N LEU 87 7006 3 -2.000 N LEU 87 7007 3 -2.000 N TRP 88 7008 3 -2.000 N TRP 88 7009 3 -2.000 N TRP 88 7010 3 -2.000 N TRP 88 7011 3 -2.000 N TRP 88 7012 3 -2.000 N TRP 88 7013 3 -2.000 N TRP 88 7014 3 -2.000 N TRP 88 7015 3 -2.000 N TRP 88 7016 3 -2.000 N TRP 88 7017 3 -2.000 N TRP 88 7019 3 -2.000 N TRP 88 7024 3 -2.000 N TRP 88 7025 3 -2.000 NE1 TRP 88 7026 3 -2.000 NE1 TRP 88 7027 3 -2.000 NE1 TRP 88 7028 3 -2.000 N GLU 90 7029 3 -2.000 N GLU 90 7030 3 -2.000 N GLU 90 7031 3 -2.000 N GLU 90 7032 3 -2.000 N GLU 90 7033 3 -2.000 N GLU 90 7034 3 -2.000 N GLU 90 7035 3 -2.000 N GLU 90 7038 3 -2.000 N GLU 90 7039 3 -2.000 N GLU 90 7040 3 -2.000 N GLU 90 7041 3 -2.000 N GLU 90 7042 3 -2.000 N GLU 90 7043 3 -2.000 N GLU 90 7044 3 -2.000 N GLU 90 7045 3 -2.000 N ILE 91 7046 3 -2.000 N ILE 91 7047 3 -2.000 N ILE 91 7048 3 -2.000 N ILE 91 7049 3 -2.000 N ILE 91 7050 3 -2.000 N ILE 91 7051 3 -2.000 N ILE 91 7052 3 -2.000 N ILE 91 7053 3 -2.000 N ILE 91 7054 3 -2.000 N ILE 91 7055 3 -2.000 N ILE 91 7056 3 -2.000 N ILE 91 7057 3 -2.000 N ILE 91 7058 3 -2.000 N ILE 91 7059 3 -2.000 N ILE 91 7060 3 -2.000 N ILE 91 7061 3 -2.000 N ILE 91 7062 3 -2.000 N THR 92 7063 3 -2.000 N THR 92 7064 3 -2.000 N THR 92 7065 3 -2.000 N THR 92 7066 3 -2.000 N THR 92 7067 3 -2.000 N THR 92 7068 3 -2.000 N THR 92 7069 3 -2.000 N THR 92 7070 3 -2.000 N THR 92 7071 3 -2.000 N THR 92 7072 3 -2.000 N THR 92 7073 3 -2.000 N THR 92 7074 3 -2.000 N THR 92 7075 3 -2.000 N THR 92 7076 3 -2.000 N THR 92 7077 3 -2.000 N THR 92 7078 3 -2.000 N LYS 93 7079 3 -2.000 N LYS 93 7080 3 -2.000 N LYS 93 7081 3 -2.000 N LYS 93 7082 3 -2.000 N LYS 93 7083 3 -2.000 N LYS 93 7084 3 -2.000 N LYS 93 7085 3 -2.000 N LYS 93 7086 3 -2.000 N LYS 93 7087 3 -2.000 N LYS 93 7088 3 -2.000 N LYS 93 7089 3 -2.000 N LYS 93 7090 3 -2.000 N LYS 93 7091 3 -2.000 N LYS 93 7092 3 -2.000 N LYS 93 7093 3 -2.000 N LYS 93 7096 3 -2.000 N LYS 93 7097 3 -2.000 N GLY 94 7098 3 -2.000 N GLY 94 7099 3 -2.000 N GLY 94 7100 3 -2.000 N GLY 94 7101 3 -2.000 N GLY 94 7102 3 -2.000 N GLY 94 7103 3 -2.000 N GLY 94 7104 3 -2.000 N GLY 94 7105 3 -2.000 N GLY 94 7108 3 -2.000 N GLY 94 7109 3 -2.000 N GLY 94 7110 3 -2.000 N GLY 94 7111 3 -2.000 N LEU 95 7112 3 -2.000 N LEU 95 7113 3 -2.000 N LEU 95 7114 3 -2.000 N LEU 95 7115 3 -2.000 N LEU 95 7116 3 -2.000 N LEU 95 7117 3 -2.000 N LEU 95 7118 3 -2.000 N LEU 95 7119 3 -2.000 N LEU 95 7120 3 -2.000 N LEU 95 7121 3 -2.000 N LEU 95 7122 3 -2.000 N ASN 96 7123 3 -2.000 N ASN 96 7124 3 -2.000 N ASN 96 7125 3 -2.000 N ASN 96 7126 3 -2.000 N ASN 96 7127 3 -2.000 N ASN 96 7128 3 -2.000 N ASN 96 7129 3 -2.000 N ASN 96 7130 3 -2.000 N ASN 96 7131 3 -2.000 N ASN 96 7132 3 -2.000 N ASN 96 7134 3 -2.000 N ASN 96 7135 3 -2.000 N ASN 96 7136 3 -2.000 ND2 ASN 96 7138 3 -2.000 ND2 ASN 96 7139 3 -2.000 ND2 ASN 96 7140 3 -2.000 ND2 ASN 96 7141 3 -2.000 ND2 ASN 96 7142 3 -2.000 ND2 ASN 96 7144 3 -2.000 ND2 ASN 96 7145 3 -2.000 ND2 ASN 96 7146 3 -2.000 ND2 ASN 96 7147 3 -2.000 ND2 ASN 96 7148 3 -2.000 N LEU 97 7149 3 -2.000 N LEU 97 7150 3 -2.000 N LEU 97 7151 3 -2.000 N LEU 97 7152 3 -2.000 N LEU 97 7155 3 -2.000 N LEU 97 7156 3 -2.000 N LEU 97 7157 3 -2.000 N LEU 97 7158 3 -2.000 N LEU 97 7159 3 -2.000 N LEU 97 7160 3 -2.000 N LEU 97 7161 3 -2.000 N THR 99 7162 3 -2.000 N THR 99 7163 3 -2.000 N THR 99 7164 3 -2.000 N THR 99 7165 3 -2.000 N THR 99 7166 3 -2.000 N THR 99 7169 3 -2.000 N THR 99 7170 3 -2.000 N THR 99 7171 3 -2.000 N THR 99 7173 3 -2.000 N SER 100 7175 3 -2.000 N SER 100 7176 3 -2.000 N SER 100 7177 3 -2.000 N SER 100 7178 3 -2.000 N SER 100 7179 3 -2.000 N SER 100 7180 3 -2.000 N SER 100 7181 3 -2.000 N SER 100 7182 3 -2.000 N ILE 101 7183 3 -2.000 N ILE 101 7184 3 -2.000 N ILE 101 7185 3 -2.000 N ILE 101 7186 3 -2.000 N ILE 101 7187 3 -2.000 N ILE 101 7188 3 -2.000 N ILE 101 7189 3 -2.000 N ILE 101 7190 3 -2.000 N ILE 101 7191 3 -2.000 N ILE 101 7192 3 -2.000 N ILE 101 7194 3 -2.000 N THR 102 7196 3 -2.000 N THR 102 7197 3 -2.000 N THR 102 7198 3 -2.000 N THR 102 7199 3 -2.000 N THR 102 7201 3 -2.000 N THR 102 7202 3 -2.000 N THR 102 7203 3 -2.000 N THR 102 7204 3 -2.000 N THR 102 7206 3 -2.000 N SER 103 7208 3 -2.000 N SER 103 7209 3 -2.000 N SER 103 7210 3 -2.000 N SER 103 7211 3 -2.000 N SER 103 7212 3 -2.000 N SER 103 7213 3 -2.000 N SER 103 7215 3 -2.000 N ALA 104 7217 3 -2.000 N ALA 104 7218 3 -2.000 N ALA 104 7219 3 -2.000 N ALA 104 7220 3 -2.000 N ALA 104 7221 3 -2.000 N ALA 104 7222 3 -2.000 N ALA 104 7224 3 -2.000 N ALA 105 7225 3 -2.000 N ALA 105 7226 3 -2.000 N ALA 105 7227 3 -2.000 N ALA 105 7228 3 -2.000 N ALA 105 7229 3 -2.000 N ALA 105 7230 3 -2.000 N ALA 105 7231 3 -2.000 N ALA 105 7232 3 -2.000 N PHE 106 7234 3 -2.000 N PHE 106 7235 3 -2.000 N PHE 106 7236 3 -2.000 N PHE 106 7237 3 -2.000 N PHE 106 7238 3 -2.000 N PHE 106 7239 3 -2.000 N PHE 106 7240 3 -2.000 N PHE 106 7241 3 -2.000 N PHE 106 7244 3 -2.000 N PHE 106 7246 3 -2.000 N THR 107 7247 3 -2.000 N THR 107 7248 3 -2.000 N THR 107 7249 3 -2.000 N THR 107 7250 3 -2.000 N THR 107 7251 3 -2.000 N THR 107 7252 3 -2.000 N THR 107 7253 3 -2.000 N THR 107 7254 3 -2.000 N THR 107 7257 3 -2.000 N THR 107 7258 3 -2.000 N THR 107 7259 3 -2.000 N THR 107 7260 3 -2.000 N THR 107 7262 3 -2.000 N LEU 108 7263 3 -2.000 N LEU 108 7266 3 -2.000 N LEU 108 7267 3 -2.000 N LEU 108 7268 3 -2.000 N LEU 108 7269 3 -2.000 N LEU 108 7270 3 -2.000 N LEU 108 7271 3 -2.000 N LEU 108 7272 3 -2.000 N LEU 108 7273 3 -2.000 N LEU 108 7274 3 -2.000 N LEU 108 7275 3 -2.000 N LEU 108 7276 3 -2.000 N LEU 108 7277 3 -2.000 N LEU 108 7279 3 -2.000 N ARG 109 7280 3 -2.000 N ARG 109 7281 3 -2.000 N ARG 109 7282 3 -2.000 N ARG 109 7283 3 -2.000 N ARG 109 7284 3 -2.000 N ARG 109 7285 3 -2.000 N ARG 109 7286 3 -2.000 N ARG 109 7287 3 -2.000 N ARG 109 7288 3 -2.000 N ARG 109 7289 3 -2.000 N ARG 109 7290 3 -2.000 N ARG 109 7291 3 -2.000 N ARG 109 7292 3 -2.000 N ARG 109 7293 3 -2.000 N ARG 109 7294 3 -2.000 N ARG 109 7295 3 -2.000 N ARG 109 7296 3 -2.000 N ARG 109 7297 3 -2.000 N ARG 109 7298 3 -2.000 N ARG 109 7299 3 -2.000 N ARG 109 7300 3 -2.000 N THR 110 7301 3 -2.000 N THR 110 7302 3 -2.000 N THR 110 7303 3 -2.000 N THR 110 7304 3 -2.000 N THR 110 7305 3 -2.000 N THR 110 7306 3 -2.000 N THR 110 7307 3 -2.000 N THR 110 7308 3 -2.000 N THR 110 7309 3 -2.000 N THR 110 7310 3 -2.000 N THR 110 7313 3 -2.000 N THR 110 7314 3 -2.000 N THR 110 7315 3 -2.000 N THR 110 7316 3 -2.000 N THR 110 7317 3 -2.000 N THR 110 7318 3 -2.000 N GLN 111 7319 3 -2.000 N GLN 111 7320 3 -2.000 N GLN 111 7323 3 -2.000 N GLN 111 7325 3 -2.000 N GLN 111 7326 3 -2.000 N GLN 111 7327 3 -2.000 N GLN 111 7328 3 -2.000 N GLN 111 7329 3 -2.000 N GLN 111 7330 3 -2.000 N GLN 111 7331 3 -2.000 N GLN 111 7334 3 -2.000 N GLN 111 7336 3 -2.000 NE2 GLN 111 7343 3 -2.000 NE2 GLN 111 7344 3 -2.000 NE2 GLN 111 7345 3 -2.000 NE2 GLN 111 7346 3 -2.000 NE2 GLN 111 7347 3 -2.000 NE2 GLN 111 7349 3 -2.000 NE2 GLN 111 7350 3 -2.000 NE2 GLN 111 7351 3 -2.000 NE2 GLN 111 7352 3 -2.000 N TYR 112 7353 3 -2.000 N TYR 112 7354 3 -2.000 N TYR 112 7356 3 -2.000 N TYR 112 7357 3 -2.000 N TYR 112 7358 3 -2.000 N TYR 112 7359 3 -2.000 N TYR 112 7360 3 -2.000 N TYR 112 7361 3 -2.000 N TYR 112 7362 3 -2.000 N TYR 112 7365 3 -2.000 N TYR 112 7366 3 -2.000 N TYR 112 7367 3 -2.000 N TYR 112 7368 3 -2.000 N TYR 112 7370 3 -2.000 N TYR 112 7371 3 -2.000 N TYR 112 7372 3 -2.000 N MET 113 7373 3 -2.000 N MET 113 7374 3 -2.000 N MET 113 7377 3 -2.000 N MET 113 7378 3 -2.000 N MET 113 7379 3 -2.000 N MET 113 7380 3 -2.000 N MET 113 7381 3 -2.000 N MET 113 7383 3 -2.000 N MET 113 7384 3 -2.000 N MET 113 7385 3 -2.000 N MET 113 7386 3 -2.000 N MET 113 7387 3 -2.000 N MET 113 7388 3 -2.000 N MET 113 7389 3 -2.000 N MET 113 7391 3 -2.000 N LYS 114 7392 3 -2.000 N LYS 114 7393 3 -2.000 N LYS 114 7395 3 -2.000 N LYS 114 7396 3 -2.000 N LYS 114 7397 3 -2.000 N LYS 114 7398 3 -2.000 N LYS 114 7399 3 -2.000 N LYS 114 7400 3 -2.000 N LYS 114 7401 3 -2.000 N LYS 114 7402 3 -2.000 N LYS 114 7403 3 -2.000 N LYS 114 7404 3 -2.000 N LYS 114 7405 3 -2.000 N LYS 114 7406 3 -2.000 N LYS 114 7407 3 -2.000 N LYS 114 7409 3 -2.000 N LYS 114 7410 3 -2.000 N LYS 114 7412 3 -2.000 N LYS 114 7413 3 -2.000 N TYR 115 7414 3 -2.000 N TYR 115 7415 3 -2.000 N TYR 115 7417 3 -2.000 N TYR 115 7418 3 -2.000 N TYR 115 7419 3 -2.000 N TYR 115 7420 3 -2.000 N TYR 115 7421 3 -2.000 N TYR 115 7422 3 -2.000 N TYR 115 7423 3 -2.000 N TYR 115 7428 3 -2.000 N TYR 115 7429 3 -2.000 N TYR 115 7430 3 -2.000 N TYR 115 7431 3 -2.000 N TYR 115 7432 3 -2.000 N TYR 115 7433 3 -2.000 N TYR 115 7434 3 -2.000 N LEU 116 7435 3 -2.000 N LEU 116 7436 3 -2.000 N LEU 116 7437 3 -2.000 N LEU 116 7438 3 -2.000 N LEU 116 7439 3 -2.000 N LEU 116 7441 3 -2.000 N LEU 116 7442 3 -2.000 N LEU 116 7443 3 -2.000 N LEU 116 7444 3 -2.000 N LEU 116 7445 3 -2.000 N LEU 116 7446 3 -2.000 N LEU 116 7448 3 -2.000 N TYR 117 7450 3 -2.000 N TYR 117 7451 3 -2.000 N TYR 117 7452 3 -2.000 N TYR 117 7453 3 -2.000 N TYR 117 7454 3 -2.000 N TYR 117 7455 3 -2.000 N TYR 117 7456 3 -2.000 N TYR 117 7457 3 -2.000 N TYR 117 7458 3 -2.000 N TYR 117 7459 3 -2.000 N TYR 117 7461 3 -2.000 N TYR 119 7462 3 -2.000 N TYR 119 7463 3 -2.000 N TYR 119 7464 3 -2.000 N TYR 119 7465 3 -2.000 N TYR 119 7466 3 -2.000 N TYR 119 7467 3 -2.000 N TYR 119 7468 3 -2.000 N TYR 119 7469 3 -2.000 N TYR 119 7470 3 -2.000 N TYR 119 7471 3 -2.000 N TYR 119 7472 3 -2.000 N TYR 119 7474 3 -2.000 N TYR 119 7476 3 -2.000 N GLU 120 7477 3 -2.000 N GLU 120 7478 3 -2.000 N GLU 120 7479 3 -2.000 N GLU 120 7480 3 -2.000 N GLU 120 7481 3 -2.000 N GLU 120 7483 3 -2.000 N GLU 120 7484 3 -2.000 N GLU 120 7485 3 -2.000 N GLU 120 7486 3 -2.000 N GLU 120 7487 3 -2.000 N GLU 120 7488 3 -2.000 N GLU 120 7490 3 -2.000 N CYS 121 7492 3 -2.000 N CYS 121 7493 3 -2.000 N CYS 121 7494 3 -2.000 N CYS 121 7495 3 -2.000 N CYS 121 7496 3 -2.000 N CYS 121 7497 3 -2.000 N CYS 121 7498 3 -2.000 N CYS 121 7499 3 -2.000 N CYS 121 7500 3 -2.000 N CYS 121 7501 3 -2.000 N CYS 121 7502 3 -2.000 N CYS 121 7503 3 -2.000 N CYS 121 7504 3 -2.000 N GLU 122 7505 3 -2.000 N GLU 122 7507 3 -2.000 N GLU 122 7508 3 -2.000 N GLU 122 7509 3 -2.000 N GLU 122 7510 3 -2.000 N GLU 122 7511 3 -2.000 N GLU 122 7512 3 -2.000 N GLU 122 7513 3 -2.000 N GLU 122 7514 3 -2.000 N GLU 122 7515 3 -2.000 N GLU 122 7516 3 -2.000 N GLU 122 7517 3 -2.000 N GLU 122 7518 3 -2.000 N LYS 123 7519 3 -2.000 N LYS 123 7520 3 -2.000 N LYS 123 7521 3 -2.000 N LYS 123 7522 3 -2.000 N LYS 123 7523 3 -2.000 N LYS 123 7524 3 -2.000 N LYS 123 7525 3 -2.000 N LYS 123 7526 3 -2.000 N LYS 123 7527 3 -2.000 N LYS 123 7528 3 -2.000 N LYS 123 7529 3 -2.000 N LYS 123 7530 3 -2.000 N LYS 123 7531 3 -2.000 N LYS 123 7532 3 -2.000 N LYS 123 7533 3 -2.000 N LYS 123 7534 3 -2.000 N LYS 123 7535 3 -2.000 N LYS 123 7537 3 -2.000 N LYS 123 7538 3 -2.000 N LYS 123 7539 3 -2.000 N ARG 124 7540 3 -2.000 N ARG 124 7541 3 -2.000 N ARG 124 7542 3 -2.000 N ARG 124 7543 3 -2.000 N ARG 124 7544 3 -2.000 N ARG 124 7545 3 -2.000 N ARG 124 7550 3 -2.000 N ARG 124 7551 3 -2.000 N ARG 124 7552 3 -2.000 N ARG 124 7553 3 -2.000 N ARG 124 7554 3 -2.000 N ARG 124 7555 3 -2.000 N ARG 124 7557 3 -2.000 N ARG 124 7558 3 -2.000 N GLY 125 7559 3 -2.000 N GLY 125 7560 3 -2.000 N GLY 125 7561 3 -2.000 N GLY 125 7562 3 -2.000 N GLY 125 7563 3 -2.000 N GLY 125 7564 3 -2.000 N GLY 125 7567 3 -2.000 N GLY 125 7568 3 -2.000 N GLY 125 7569 3 -2.000 N GLY 125 7570 3 -2.000 N LEU 126 7571 3 -2.000 N LEU 126 7572 3 -2.000 N LEU 126 7573 3 -2.000 N LEU 126 7574 3 -2.000 N LEU 126 7575 3 -2.000 N LEU 126 7576 3 -2.000 N LEU 126 7577 3 -2.000 N LEU 126 7578 3 -2.000 N LEU 126 7579 3 -2.000 N LEU 126 7580 3 -2.000 N LEU 126 7581 3 -2.000 N SER 127 7582 3 -2.000 N SER 127 7583 3 -2.000 N SER 127 7584 3 -2.000 N SER 127 7585 3 -2.000 N SER 127 7586 3 -2.000 N SER 127 7587 3 -2.000 N SER 127 7588 3 -2.000 N SER 127 7589 3 -2.000 N SER 127 7590 3 -2.000 N SER 127 7591 3 -2.000 N SER 127 7592 3 -2.000 N SER 127 7593 3 -2.000 N ASN 128 7595 3 -2.000 N ASN 128 7596 3 -2.000 N ASN 128 7597 3 -2.000 N ASN 128 7598 3 -2.000 N ASN 128 7599 3 -2.000 N ASN 128 7600 3 -2.000 N ASN 128 7601 3 -2.000 N ASN 128 7602 3 -2.000 N ASN 128 7603 3 -2.000 ND2 ASN 128 7604 3 -2.000 ND2 ASN 128 7605 3 -2.000 ND2 ASN 128 7606 3 -2.000 ND2 ASN 128 7607 3 -2.000 ND2 ASN 128 7608 3 -2.000 ND2 ASN 128 7609 3 -2.000 ND2 ASN 128 7610 3 -2.000 ND2 ASN 128 7611 3 -2.000 ND2 ASN 128 7612 3 -2.000 ND2 ASN 128 7613 3 -2.000 ND2 ASN 128 7614 3 -2.000 ND2 ASN 128 7615 3 -2.000 N ASN 130 7616 3 -2.000 N ASN 130 7617 3 -2.000 N ASN 130 7618 3 -2.000 N ASN 130 7619 3 -2.000 N ASN 130 7620 3 -2.000 N ASN 130 7621 3 -2.000 N ASN 130 7622 3 -2.000 N ASN 130 7623 3 -2.000 N ASN 130 7624 3 -2.000 N ASN 130 7625 3 -2.000 N ASN 130 7626 3 -2.000 N ASN 130 7627 3 -2.000 N ASN 130 7628 3 -2.000 N ASN 130 7629 3 -2.000 N ASN 130 7630 3 -2.000 ND2 ASN 130 7632 3 -2.000 ND2 ASN 130 7633 3 -2.000 ND2 ASN 130 7634 3 -2.000 ND2 ASN 130 7635 3 -2.000 ND2 ASN 130 7636 3 -2.000 ND2 ASN 130 7638 3 -2.000 ND2 ASN 130 7639 3 -2.000 ND2 ASN 130 7640 3 -2.000 ND2 ASN 130 7641 3 -2.000 ND2 ASN 130 7642 3 -2.000 N GLU 131 7643 3 -2.000 N GLU 131 7644 3 -2.000 N GLU 131 7645 3 -2.000 N GLU 131 7646 3 -2.000 N GLU 131 7649 3 -2.000 N GLU 131 7650 3 -2.000 N GLU 131 7651 3 -2.000 N GLU 131 7652 3 -2.000 N GLU 131 7653 3 -2.000 N GLU 131 7654 3 -2.000 N GLU 131 7655 3 -2.000 N GLU 131 7656 3 -2.000 N LEU 132 7657 3 -2.000 N LEU 132 7658 3 -2.000 N LEU 132 7659 3 -2.000 N LEU 132 7660 3 -2.000 N LEU 132 7661 3 -2.000 N LEU 132 7662 3 -2.000 N LEU 132 7663 3 -2.000 N LEU 132 7664 3 -2.000 N LEU 132 7665 3 -2.000 N LEU 132 7666 3 -2.000 N LEU 132 7667 3 -2.000 N LEU 132 7668 3 -2.000 N LEU 132 7669 3 -2.000 N LEU 132 7670 3 -2.000 N LEU 132 7671 3 -2.000 N LEU 132 7672 3 -2.000 N LEU 132 7673 3 -2.000 N GLN 133 7674 3 -2.000 N GLN 133 7675 3 -2.000 N GLN 133 7676 3 -2.000 N GLN 133 7677 3 -2.000 N GLN 133 7678 3 -2.000 N GLN 133 7679 3 -2.000 N GLN 133 7680 3 -2.000 N GLN 133 7681 3 -2.000 N GLN 133 7682 3 -2.000 N GLN 133 7683 3 -2.000 N GLN 133 7684 3 -2.000 N GLN 133 7685 3 -2.000 N GLN 133 7686 3 -2.000 N GLN 133 7687 3 -2.000 N GLN 133 7688 3 -2.000 N GLN 133 7691 3 -2.000 N GLN 133 7692 3 -2.000 N GLN 133 7693 3 -2.000 NE2 GLN 133 7695 3 -2.000 NE2 GLN 133 7696 3 -2.000 NE2 GLN 133 7697 3 -2.000 NE2 GLN 133 7698 3 -2.000 NE2 GLN 133 7699 3 -2.000 NE2 GLN 133 7700 3 -2.000 NE2 GLN 133 7701 3 -2.000 NE2 GLN 133 7703 3 -2.000 NE2 GLN 133 7704 3 -2.000 NE2 GLN 133 7705 3 -2.000 NE2 GLN 133 7706 3 -2.000 NE2 GLN 133 7707 3 -2.000 NE2 GLN 133 7708 3 -2.000 NE2 GLN 133 7709 3 -2.000 N ALA 134 7710 3 -2.000 N ALA 134 7711 3 -2.000 N ALA 134 7712 3 -2.000 N ALA 134 7713 3 -2.000 N ALA 134 7714 3 -2.000 N ALA 134 7715 3 -2.000 N ALA 134 7716 3 -2.000 N ALA 134 7717 3 -2.000 N ALA 134 7718 3 -2.000 N ALA 134 7719 3 -2.000 N ALA 134 7722 3 -2.000 N ALA 134 7723 3 -2.000 N ALA 134 7724 3 -2.000 N ALA 134 7725 3 -2.000 N ALA 134 7726 3 -2.000 N ALA 135 7727 3 -2.000 N ALA 135 7728 3 -2.000 N ALA 135 7729 3 -2.000 N ALA 135 7730 3 -2.000 N ALA 135 7731 3 -2.000 N ALA 135 7732 3 -2.000 N ALA 135 7733 3 -2.000 N ALA 135 7734 3 -2.000 N ALA 135 7735 3 -2.000 N ALA 135 7736 3 -2.000 N ALA 135 7737 3 -2.000 N ALA 135 7738 3 -2.000 N ILE 136 7739 3 -2.000 N ILE 136 7740 3 -2.000 N ILE 136 7741 3 -2.000 N ILE 136 7742 3 -2.000 N ILE 136 7743 3 -2.000 N ILE 136 7744 3 -2.000 N ILE 136 7745 3 -2.000 N ILE 136 7746 3 -2.000 N ILE 136 7747 3 -2.000 N ILE 136 7748 3 -2.000 N ILE 136 7749 3 -2.000 N ILE 136 7750 3 -2.000 N ILE 136 7751 3 -2.000 N ILE 136 7752 3 -2.000 N ILE 136 7753 3 -2.000 N ILE 136 7754 3 -2.000 N ASP 137 7755 3 -2.000 N ASP 137 7756 3 -2.000 N ASP 137 7757 3 -2.000 N ASP 137 7758 3 -2.000 N ASP 137 7759 3 -2.000 N ASP 137 7760 3 -2.000 N ASP 137 7761 3 -2.000 N ASP 137 7762 3 -2.000 N ASP 137 7763 3 -2.000 N ASP 137 7764 3 -2.000 N ASP 137 7765 3 -2.000 N ASP 137 7766 3 -2.000 N ASP 137 7767 3 -2.000 N ASP 137 7768 3 -2.000 N ASP 137 7769 3 -2.000 N ASP 137 7770 3 -2.000 N ASP 137 7771 3 -2.000 N SER 138 7772 3 -2.000 N SER 138 7773 3 -2.000 N SER 138 7774 3 -2.000 N SER 138 7775 3 -2.000 N SER 138 7776 3 -2.000 N SER 138 7777 3 -2.000 N SER 138 7778 3 -2.000 N SER 138 7779 3 -2.000 N SER 138 7780 3 -2.000 N SER 138 7781 3 -2.000 N SER 138 7782 3 -2.000 N SER 138 7783 3 -2.000 N SER 138 7785 3 -2.000 N ASN 139 7786 3 -2.000 N ASN 139 7787 3 -2.000 N ASN 139 7788 3 -2.000 N ASN 139 7789 3 -2.000 N ASN 139 7790 3 -2.000 N ASN 139 7791 3 -2.000 N ASN 139 7792 3 -2.000 N ASN 139 7793 3 -2.000 N ASN 139 7794 3 -2.000 N ASN 139 7795 3 -2.000 N ASN 139 7796 3 -2.000 N ASN 139 7799 3 -2.000 N ASN 139 7800 3 -2.000 ND2 ASN 139 7802 3 -2.000 ND2 ASN 139 7803 3 -2.000 ND2 ASN 139 7804 3 -2.000 ND2 ASN 139 7805 3 -2.000 ND2 ASN 139 7806 3 -2.000 ND2 ASN 139 7808 3 -2.000 ND2 ASN 139 7809 3 -2.000 ND2 ASN 139 7810 3 -2.000 ND2 ASN 139 7811 3 -2.000 ND2 ASN 139 7812 3 -2.000 N ARG 140 7813 3 -2.000 N ARG 140 7814 3 -2.000 N ARG 140 7815 3 -2.000 N ARG 140 7816 3 -2.000 N ARG 140 7817 3 -2.000 N ARG 140 7818 3 -2.000 N ARG 140 7819 3 -2.000 N ARG 140 7820 3 -2.000 N ARG 140 7822 3 -2.000 N ARG 140 7823 3 -2.000 N ARG 140 7824 3 -2.000 N ARG 140 7825 3 -2.000 N ARG 140 7826 3 -2.000 N ARG 140 7827 3 -2.000 N ARG 140 7828 3 -2.000 N ARG 140 7829 3 -2.000 N ARG 140 7830 3 -2.000 N ARG 140 7831 3 -2.000 N ARG 141 7832 3 -2.000 N ARG 141 7833 3 -2.000 N ARG 141 7834 3 -2.000 N ARG 141 7835 3 -2.000 N ARG 141 7836 3 -2.000 N ARG 141 7837 3 -2.000 N ARG 141 7840 3 -2.000 N ARG 141 7841 3 -2.000 N ARG 141 7842 3 -2.000 N ARG 141 7843 3 -2.000 N ARG 141 7844 3 -2.000 N ARG 141 7845 3 -2.000 N ARG 141 7846 3 -2.000 N ARG 141 7847 3 -2.000 N ARG 141 7848 3 -2.000 N GLU 142 7849 3 -2.000 N GLU 142 7850 3 -2.000 N GLU 142 7851 3 -2.000 N GLU 142 7852 3 -2.000 N GLU 142 7853 3 -2.000 N GLU 142 7854 3 -2.000 N GLU 142 7857 3 -2.000 N GLU 142 7858 3 -2.000 N GLU 142 7859 3 -2.000 N GLU 142 7860 3 -2.000 N GLU 142 7861 3 -2.000 N GLU 142 7862 3 -2.000 N GLU 142 7863 3 -2.000 N GLY 143 7864 3 -2.000 N GLY 143 7865 3 -2.000 N GLY 143 7866 3 -2.000 N GLY 143 7867 3 -2.000 N GLY 143 7868 3 -2.000 N GLY 143 7869 3 -2.000 N GLY 143 7870 3 -2.000 N GLY 143 7871 3 -2.000 N GLY 143 7872 3 -2.000 N GLY 143 7873 3 -2.000 N ARG 144 7874 3 -2.000 N ARG 144 7875 3 -2.000 N ARG 144 7876 3 -2.000 N ARG 144 7877 3 -2.000 N ARG 144 7878 3 -2.000 N ARG 144 7879 3 -2.000 N ARG 144 7880 3 -2.000 N ARG 144 7881 3 -2.000 N ARG 144 7882 3 -2.000 N ARG 144 7883 3 -2.000 N ARG 144 7884 3 -2.000 N ARG 144 7885 3 -2.000 N ARG 145 7886 3 -2.000 N ARG 145 7887 3 -2.000 N ARG 145 7888 3 -2.000 N ARG 145 7889 3 -2.000 N ARG 145 7890 3 -2.000 N ARG 145 7891 3 -2.000 N ARG 145 7892 3 -2.000 N ARG 145 7893 3 -2.000 N ARG 145 7894 3 -2.000 N ARG 145 7895 3 -2.000 N ARG 145 7896 3 -2.000 N ARG 145 7897 3 -2.000 N ARG 145 7898 3 -2.000 N ARG 145 7899 3 -2.000 N ARG 145 7900 3 -2.000 N ARG 145 8033 3 -2.000 NE1 TRP 17 8034 3 -2.000 NE1 TRP 17 8038 3 -2.000 NE1 TRP 17 8039 3 -2.000 NE1 TRP 17 8040 3 -2.000 NE1 TRP 17 8047 3 -2.000 N TYR 27 8055 3 -2.000 N GLU 28 8056 3 -2.000 N GLU 28 8057 3 -2.000 N LEU 29 8078 3 -2.000 N ASP 30 8079 3 -2.000 N ASP 30 8080 3 -2.000 N ASP 30 8081 3 -2.000 N ASP 30 8082 3 -2.000 N ASP 32 8085 3 -2.000 N ASP 32 8086 3 -2.000 N ASP 32 8087 3 -2.000 N ASP 32 8088 3 -2.000 N ASP 32 8091 3 -2.000 N ASP 32 8092 3 -2.000 N LYS 34 8093 3 -2.000 N LYS 34 8094 3 -2.000 N LYS 34 8095 3 -2.000 N LYS 34 8105 3 -2.000 N GLU 37 8106 3 -2.000 N GLU 37 8107 3 -2.000 N PHE 38 8135 3 -2.000 N ASP 40 8136 3 -2.000 N ASP 40 8137 3 -2.000 N ASP 40 8166 3 -2.000 N LEU 42 8169 3 -2.000 N SER 44 8175 3 -2.000 N GLN 47 8176 3 -2.000 N GLN 47 8180 3 -2.000 NE2 GLN 47 8181 3 -2.000 NE2 GLN 47 8182 3 -2.000 NE2 GLN 47 8183 3 -2.000 N GLN 47 8184 3 -2.000 N GLN 47 8187 3 -2.000 N GLY 50 8188 3 -2.000 N GLY 50 8189 3 -2.000 N GLY 50 8190 3 -2.000 N GLY 50 8191 3 -2.000 N GLY 50 8192 3 -2.000 N GLY 50 8197 3 -2.000 N ARG 49 8199 3 -2.000 N ARG 49 8205 3 -2.000 N THR 51 8206 3 -2.000 N THR 51 8207 3 -2.000 N THR 51 8208 3 -2.000 N THR 51 8217 3 -2.000 N THR 51 8218 3 -2.000 N THR 51 8219 3 -2.000 N THR 51 8220 3 -2.000 N THR 51 8221 3 -2.000 N THR 51 8222 3 -2.000 N THR 51 8244 3 -2.000 N VAL 53 8296 3 -2.000 N MET 59 8297 3 -2.000 N MET 59 8298 3 -2.000 N MET 59 8314 3 -2.000 N LYS 61 8321 3 -2.000 N LYS 61 8322 3 -2.000 N LYS 61 8329 3 -2.000 N LYS 61 8337 3 -2.000 N GLN 62 8338 3 -2.000 N GLN 62 8339 3 -2.000 NE2 GLN 62 8340 3 -2.000 NE2 GLN 62 8341 3 -2.000 N GLN 62 8365 3 -2.000 N LEU 64 8379 3 -2.000 N LEU 66 8380 3 -2.000 N LEU 66 8389 3 -2.000 N ASP 65 8397 3 -2.000 N PHE 67 8398 3 -2.000 N PHE 67 8401 3 -2.000 N PHE 67 8406 3 -2.000 N PHE 67 8407 3 -2.000 N PHE 67 8408 3 -2.000 N PHE 67 8409 3 -2.000 N PHE 67 8440 3 -2.000 N MET 68 8441 3 -2.000 N MET 68 8442 3 -2.000 N MET 68 8443 3 -2.000 N MET 68 8448 3 -2.000 N LEU 69 8466 3 -2.000 N LEU 69 8467 3 -2.000 N LEU 69 8481 3 -2.000 N TYR 70 8482 3 -2.000 N TYR 70 8483 3 -2.000 N TYR 70 8488 3 -2.000 N TYR 70 8489 3 -2.000 N TYR 70 8490 3 -2.000 N TYR 70 8493 3 -2.000 N VAL 71 8494 3 -2.000 N VAL 71 8495 3 -2.000 N VAL 71 8526 3 -2.000 N VAL 71 8530 3 -2.000 N LEU 72 8531 3 -2.000 N LEU 72 8533 3 -2.000 N LEU 72 8547 3 -2.000 N VAL 73 8548 3 -2.000 N VAL 73 8572 3 -2.000 N VAL 73 8577 3 -2.000 N VAL 73 8578 3 -2.000 N VAL 73 8579 3 -2.000 N VAL 73 8580 3 -2.000 N VAL 73 8581 3 -2.000 N VAL 73 8601 3 -2.000 N THR 74 8602 3 -2.000 N THR 74 8610 3 -2.000 N THR 74 8622 3 -2.000 N GLU 75 8623 3 -2.000 N GLU 75 8625 3 -2.000 N GLU 75 8626 3 -2.000 N GLU 75 8627 3 -2.000 N GLU 75 8628 3 -2.000 N GLU 75 8648 3 -2.000 N LYS 76 8649 3 -2.000 N LYS 76 8650 3 -2.000 N LYS 76 8651 3 -2.000 N LYS 76 8669 3 -2.000 N GLY 78 8670 3 -2.000 N LEU 79 8671 3 -2.000 N LEU 79 8672 3 -2.000 N GLY 77 8673 3 -2.000 N GLY 77 8674 3 -2.000 N GLY 77 8675 3 -2.000 N GLY 77 8676 3 -2.000 N GLY 77 8677 3 -2.000 N GLY 77 8678 3 -2.000 N GLY 77 8679 3 -2.000 N GLY 77 8681 3 -2.000 N GLY 77 8682 3 -2.000 N GLY 77 8683 3 -2.000 N GLY 77 8691 3 -2.000 N GLY 78 8692 3 -2.000 N GLY 78 8693 3 -2.000 N GLY 78 8694 3 -2.000 N GLY 78 8697 3 -2.000 N GLY 78 8698 3 -2.000 N GLY 78 8700 3 -2.000 N GLY 78 8701 3 -2.000 N GLY 78 8702 3 -2.000 N GLY 78 8703 3 -2.000 N GLY 78 8713 3 -2.000 N LEU 79 8775 3 -2.000 N GLU 81 8776 3 -2.000 N GLU 81 8777 3 -2.000 N GLU 81 8778 3 -2.000 N GLU 81 8792 3 -2.000 N VAL 82 8793 3 -2.000 N VAL 82 8817 3 -2.000 N VAL 82 8841 3 -2.000 ND2 ASN 84 8842 3 -2.000 ND2 ASN 84 8843 3 -2.000 ND2 ASN 84 8844 3 -2.000 ND2 ASN 84 8845 3 -2.000 ND2 ASN 84 8846 3 -2.000 ND2 ASN 84 8847 3 -2.000 ND2 ASN 84 8848 3 -2.000 ND2 ASN 84 8849 3 -2.000 ND2 ASN 84 8856 3 -2.000 N ASN 84 8857 3 -2.000 N ASN 84 8859 3 -2.000 ND2 ASN 84 8863 3 -2.000 N LYS 85 8865 3 -2.000 N LYS 85 8866 3 -2.000 N LYS 86 8868 3 -2.000 N LYS 86 8869 3 -2.000 N LYS 86 8870 3 -2.000 N LYS 86 8871 3 -2.000 N LYS 86 8872 3 -2.000 N LYS 86 8876 3 -2.000 N LEU 87 8877 3 -2.000 N LEU 87 8884 3 -2.000 N TRP 88 8885 3 -2.000 N TRP 88 8887 3 -2.000 N LEU 87 8905 3 -2.000 N LEU 87 8908 3 -2.000 N LEU 87 8912 3 -2.000 NE1 TRP 88 8913 3 -2.000 NE1 TRP 88 8914 3 -2.000 NE1 TRP 88 8915 3 -2.000 NE1 TRP 88 8916 3 -2.000 NE1 TRP 88 8917 3 -2.000 NE1 TRP 88 8918 3 -2.000 NE1 TRP 88 8919 3 -2.000 NE1 TRP 88 8920 3 -2.000 NE1 TRP 88 8921 3 -2.000 NE1 TRP 88 8922 3 -2.000 NE1 TRP 88 8923 3 -2.000 NE1 TRP 88 8924 3 -2.000 NE1 TRP 88 8925 3 -2.000 NE1 TRP 88 8934 3 -2.000 N TRP 88 8953 3 -2.000 N GLU 90 8954 3 -2.000 N GLU 90 8955 3 -2.000 N GLU 90 8956 3 -2.000 N GLU 90 8959 3 -2.000 N ILE 91 8960 3 -2.000 N ILE 91 9000 3 -2.000 N ILE 91 9004 3 -2.000 N THR 92 9007 3 -2.000 N THR 92 9010 3 -2.000 N LYS 93 9012 3 -2.000 N THR 92 9013 3 -2.000 N THR 92 9014 3 -2.000 N THR 92 9034 3 -2.000 N LYS 93 9035 3 -2.000 N LYS 93 9038 3 -2.000 N LYS 93 9044 3 -2.000 N GLY 94 9045 3 -2.000 N GLY 94 9047 3 -2.000 N GLY 94 9048 3 -2.000 N GLY 94 9049 3 -2.000 N GLY 94 9057 3 -2.000 N LEU 95 9058 3 -2.000 N LEU 95 9060 3 -2.000 N LEU 95 9086 3 -2.000 N ASN 96 9087 3 -2.000 N ASN 96 9088 3 -2.000 N ASN 96 9089 3 -2.000 N ASN 96 9094 3 -2.000 ND2 ASN 96 9097 3 -2.000 N ASN 96 9098 3 -2.000 N LEU 97 9099 3 -2.000 N LEU 97 9100 3 -2.000 N LEU 97 9101 3 -2.000 N LEU 97 9102 3 -2.000 N LEU 97 9166 3 -2.000 N SER 100 9167 3 -2.000 N SER 100 9192 3 -2.000 N ALA 104 9193 3 -2.000 N ALA 104 9206 3 -2.000 N ALA 104 9207 3 -2.000 N ALA 105 9208 3 -2.000 N ALA 105 9209 3 -2.000 N ALA 105 9216 3 -2.000 N PHE 106 9217 3 -2.000 N ALA 105 9218 3 -2.000 N ALA 105 9224 3 -2.000 N ALA 105 9225 3 -2.000 N PHE 106 9226 3 -2.000 N PHE 106 9229 3 -2.000 N ALA 105 9237 3 -2.000 N THR 107 9238 3 -2.000 N THR 107 9239 3 -2.000 N THR 107 9240 3 -2.000 N THR 107 9269 3 -2.000 N ARG 109 9282 3 -2.000 N THR 110 9296 3 -2.000 N TYR 112 9297 3 -2.000 N TYR 112 9298 3 -2.000 N TYR 112 9299 3 -2.000 N TYR 112 9311 3 -2.000 N LYS 114 9312 3 -2.000 N LYS 114 9313 3 -2.000 N MET 113 9315 3 -2.000 N MET 113 9316 3 -2.000 N MET 113 9317 3 -2.000 N MET 113 9368 3 -2.000 N TYR 115 9369 3 -2.000 N TYR 115 9370 3 -2.000 N TYR 115 9379 3 -2.000 N LEU 116 9380 3 -2.000 N LEU 116 9381 3 -2.000 N LEU 116 9382 3 -2.000 N LEU 116 9384 3 -2.000 N TYR 117 9385 3 -2.000 N TYR 117 9386 3 -2.000 N TYR 117 9387 3 -2.000 N TYR 117 9389 3 -2.000 N TYR 117 9390 3 -2.000 N TYR 117 9404 3 -2.000 N LEU 116 9405 3 -2.000 N TYR 117 9406 3 -2.000 N TYR 117 9419 3 -2.000 N TYR 119 9420 3 -2.000 N TYR 119 9424 3 -2.000 N TYR 119 9427 3 -2.000 N TYR 119 9436 3 -2.000 N GLU 120 9437 3 -2.000 N GLU 120 9438 3 -2.000 N GLU 120 9439 3 -2.000 N GLU 120 9440 3 -2.000 N GLU 120 9441 3 -2.000 N GLU 120 9443 3 -2.000 N CYS 121 9447 3 -2.000 N CYS 121 9448 3 -2.000 N CYS 121 9449 3 -2.000 N CYS 121 9450 3 -2.000 N CYS 121 9451 3 -2.000 N CYS 121 9452 3 -2.000 N GLU 122 9460 3 -2.000 N GLU 122 9475 3 -2.000 N ARG 124 9476 3 -2.000 N ARG 124 9487 3 -2.000 N ARG 124 9488 3 -2.000 N ARG 124 9489 3 -2.000 N GLY 125 9490 3 -2.000 N GLY 125 9491 3 -2.000 N GLY 125 9498 3 -2.000 N ASN 128 9499 3 -2.000 N ASN 128 9500 3 -2.000 N ASN 128 9508 3 -2.000 ND2 ASN 128 9509 3 -2.000 ND2 ASN 128 9510 3 -2.000 ND2 ASN 128 9511 3 -2.000 ND2 ASN 128 9512 3 -2.000 ND2 ASN 128 9513 3 -2.000 ND2 ASN 128 9514 3 -2.000 ND2 ASN 128 9523 3 -2.000 N ASN 128 9545 3 -2.000 N ASN 130 9546 3 -2.000 N ASN 130 9547 3 -2.000 N LEU 132 9548 3 -2.000 N LEU 132 9549 3 -2.000 N GLU 131 9550 3 -2.000 N GLU 131 9551 3 -2.000 N GLU 131 9552 3 -2.000 N GLU 131 9553 3 -2.000 N GLU 131 9564 3 -2.000 N LEU 132 9588 3 -2.000 N LEU 132 9589 3 -2.000 N LEU 132 9590 3 -2.000 N LEU 132 9603 3 -2.000 NE2 GLN 133 9604 3 -2.000 N ALA 134 9606 3 -2.000 NE2 GLN 133 9607 3 -2.000 NE2 GLN 133 9608 3 -2.000 NE2 GLN 133 9609 3 -2.000 NE2 GLN 133 9610 3 -2.000 NE2 GLN 133 9611 3 -2.000 N ALA 134 9612 3 -2.000 N ALA 134 9621 3 -2.000 N GLN 133 9622 3 -2.000 N GLN 133 9623 3 -2.000 N GLN 133 9629 3 -2.000 N ALA 135 9630 3 -2.000 N ALA 135 9631 3 -2.000 N ALA 135 9633 3 -2.000 N ALA 135 9634 3 -2.000 N ALA 135 9635 3 -2.000 N ALA 135 9647 3 -2.000 N ALA 134 9652 3 -2.000 N ILE 136 9656 3 -2.000 N ALA 135 9680 3 -2.000 N ILE 136 9694 3 -2.000 N ASP 137 9697 3 -2.000 N SER 138 9698 3 -2.000 N SER 138 9699 3 -2.000 N SER 138 9700 3 -2.000 N SER 138 9701 3 -2.000 N SER 138 9702 3 -2.000 N SER 138 9712 3 -2.000 N SER 138 9714 3 -2.000 N SER 138 9725 3 -2.000 N ASN 139 9726 3 -2.000 N ASN 139 9727 3 -2.000 N ASN 139 9730 3 -2.000 ND2 ASN 139 9731 3 -2.000 ND2 ASN 139 9732 3 -2.000 ND2 ASN 139 9733 3 -2.000 ND2 ASN 139 9734 3 -2.000 ND2 ASN 139 9735 3 -2.000 ND2 ASN 139 9736 3 -2.000 ND2 ASN 139 9737 3 -2.000 ND2 ASN 139 9738 3 -2.000 N ARG 140 9743 3 -2.000 ND2 ASN 139 9744 3 -2.000 ND2 ASN 139 9745 3 -2.000 ND2 ASN 139 9746 3 -2.000 ND2 ASN 139 9747 3 -2.000 ND2 ASN 139 9748 3 -2.000 ND2 ASN 139 9749 3 -2.000 ND2 ASN 139 9750 3 -2.000 ND2 ASN 139 9751 3 -2.000 N ARG 140 9752 3 -2.000 N GLY 143 9753 3 -2.000 N GLY 143 9785 3 -2.000 N PHE 38 9786 3 -2.000 N PHE 38 9788 3 -2.000 N PHE 38 9793 3 -2.000 N SER 44 9795 3 -2.000 N MET 46 9805 3 -2.000 N GLY 50 9811 3 -2.000 N VAL 53 9819 3 -2.000 N GLN 62 9837 3 -2.000 N LEU 64 9853 3 -2.000 N ASP 65 9867 3 -2.000 N PHE 67 9902 3 -2.000 N VAL 71 9929 3 -2.000 N LEU 79 9983 3 -2.000 N VAL 82 9995 3 -2.000 N ILE 83 10025 3 -2.000 N ILE 83 10030 3 -2.000 ND2 ASN 84 10036 3 -2.000 N LYS 85 10037 3 -2.000 N LYS 85 10048 3 -2.000 N LYS 86 10049 3 -2.000 N LYS 86 10057 3 -2.000 N TRP 88 10064 3 -2.000 NE1 TRP 88 10066 3 -2.000 NE1 TRP 88 10074 3 -2.000 N GLU 90 10075 3 -2.000 N GLU 90 10078 3 -2.000 N GLU 90 10085 3 -2.000 N ILE 91 10091 3 -2.000 N LYS 93 10094 3 -2.000 N THR 92 10103 3 -2.000 N LYS 93 10104 3 -2.000 N THR 92 10113 3 -2.000 N LEU 95 10124 3 -2.000 ND2 ASN 96 10125 3 -2.000 N LEU 97 10126 3 -2.000 N ASN 96 10127 3 -2.000 N LEU 97 10155 3 -2.000 N SER 100 10165 3 -2.000 N SER 100 10168 3 -2.000 N ILE 101 10175 3 -2.000 N ILE 101 10188 3 -2.000 N SER 103 10212 3 -2.000 N PHE 106 10213 3 -2.000 N PHE 106 10214 3 -2.000 N PHE 106 10217 3 -2.000 N PHE 106 10222 3 -2.000 N THR 107 10236 3 -2.000 N ARG 109 10239 3 -2.000 N THR 110 10247 3 -2.000 N MET 113 10254 3 -2.000 N MET 113 10287 3 -2.000 N LEU 116 10288 3 -2.000 N LEU 116 10294 3 -2.000 N LEU 116 10300 3 -2.000 N TYR 117 10304 3 -2.000 N TYR 119 10305 3 -2.000 N TYR 119 10306 3 -2.000 N TYR 119 10336 3 -2.000 N ARG 124 10340 3 -2.000 N LEU 126 10351 3 -2.000 N SER 127 10354 3 -2.000 N ASN 128 10355 3 -2.000 N ASN 128 10365 3 -2.000 N SER 127 10366 3 -2.000 N ASN 128 10373 3 -2.000 ND2 ASN 128 10374 3 -2.000 ND2 ASN 128 10384 3 -2.000 ND2 ASN 130 10386 3 -2.000 ND2 ASN 130 10387 3 -2.000 ND2 ASN 130 10388 3 -2.000 N ASN 130 10390 3 -2.000 N ASN 130 10393 3 -2.000 N GLU 131 10399 3 -2.000 N GLU 131 10403 3 -2.000 N LEU 132 10425 3 -2.000 N LEU 132 10435 3 -2.000 NE2 GLN 133 10436 3 -2.000 NE2 GLN 133 10437 3 -2.000 NE2 GLN 133 10440 3 -2.000 NE2 GLN 133 10441 3 -2.000 NE2 GLN 133 10449 3 -2.000 N ALA 134 10460 3 -2.000 N ILE 136 10464 3 -2.000 N ILE 136 10471 3 -2.000 N ASP 137 10474 3 -2.000 N SER 138 10475 3 -2.000 N ASP 137 10477 3 -2.000 N SER 138 10478 3 -2.000 N ASP 137 10483 3 -2.000 N SER 138 10484 3 -2.000 N SER 138 10491 3 -2.000 N ASN 139 10492 3 -2.000 ND2 ASN 139 10501 3 -2.000 N ARG 141 10509 3 -2.000 N GLU 142 10530 3 -2.000 N ALA 60 10531 3 -2.000 NE1 TRP 88 10532 3 -2.000 N SER 100 10533 3 -2.000 N ILE 101 10538 3 -2.000 N TYR 117 10539 3 -2.000 N ASN 130 10557 3 -2.000 N ARG 109 10558 3 -2.000 N ARG 109 10559 3 -2.000 N TYR 112 10562 3 -2.000 N MET 59 10612 3 -2.000 N ARG 55 10613 3 -2.000 N ARG 55 10614 3 -2.000 N ARG 55 10615 3 -2.000 N ARG 55 10616 3 -2.000 N ARG 55 10617 3 -2.000 N ARG 55 10618 3 -2.000 N ARG 55 10619 3 -2.000 N ARG 55 10620 3 -2.000 N ARG 55 10621 3 -2.000 N ARG 55 10653 3 -2.000 N THR 51 10670 3 -2.000 N ARG 49 10676 3 -2.000 N GLN 47 10679 3 -2.000 N GLN 47 10713 3 -2.000 N MET 46 10714 3 -2.000 N MET 46 10733 3 -2.000 N LEU 42 10734 3 -2.000 N LEU 42 10759 3 -2.000 N LEU 39 10764 3 -2.000 N GLU 37 10773 3 -2.000 N LYS 36 10774 3 -2.000 N LYS 36 10775 3 -2.000 N LYS 36 10776 3 -2.000 N LYS 36 10785 3 -2.000 N LYS 36 10786 3 -2.000 N LYS 36 10787 3 -2.000 N LYS 36 10788 3 -2.000 N LYS 36 10795 3 -2.000 N ARG 35 10796 3 -2.000 N ARG 35 10797 3 -2.000 N LYS 34 10798 3 -2.000 N LYS 34 10803 3 -2.000 N LYS 34 10804 3 -2.000 N LYS 34 10806 3 -2.000 N LYS 34 10811 3 -2.000 N ASP 32 10812 3 -2.000 N ASP 32 10814 3 -2.000 N ASP 32 10815 3 -2.000 N ASP 32 10821 3 -2.000 N ASP 32 10823 3 -2.000 N GLY 31 10824 3 -2.000 N ASP 32 10827 3 -2.000 N ASP 30 10849 3 -2.000 N LEU 29 10850 3 -2.000 N LEU 29 10853 3 -2.000 N GLU 28 10856 3 -2.000 N LEU 29 10859 3 -2.000 N GLU 28 10866 3 -2.000 N LEU 26 10867 3 -2.000 N LEU 26 10868 3 -2.000 N LEU 26 10869 3 -2.000 N LEU 26 10895 3 -2.000 N LEU 26 10916 3 -2.000 N LEU 26 10920 3 -2.000 N GLN 25 10921 3 -2.000 N GLN 25 10922 3 -2.000 N GLN 25 10923 3 -2.000 N GLN 25 10924 3 -2.000 N GLN 25 10933 3 -2.000 NE2 GLN 25 10934 3 -2.000 NE2 GLN 25 10935 3 -2.000 NE2 GLN 25 10936 3 -2.000 NE2 GLN 25 10941 3 -2.000 N GLN 25 10942 3 -2.000 NE2 GLN 22 10954 3 -2.000 N ASP 13 10955 3 -2.000 N ASP 13 10965 3 -2.000 N MET 11 10968 3 -2.000 N MET 11 10969 3 -2.000 N MET 11 10970 3 -2.000 N MET 11 10971 3 -2.000 N MET 11 10972 3 -2.000 N MET 11 10973 3 -2.000 N MET 11 10974 3 -2.000 N MET 11 10975 3 -2.000 N MET 11 10976 3 -2.000 N MET 11 10977 3 -2.000 N MET 11 10982 3 -2.000 NE2 GLN 22 10983 3 -2.000 NE2 GLN 22 10984 3 -2.000 NE2 GLN 22 10985 3 -2.000 NE2 GLN 22 10987 3 -2.000 NE2 GLN 111 10988 3 -2.000 NE2 GLN 111 11022 3 -2.000 N MET 59 11024 3 -2.000 N ILE 91 11053 3 -2.000 N ASP 13 11082 3 -2.000 N LEU 126 11083 3 -2.000 N LEU 126 11084 3 -2.000 N LEU 126 11111 3 -2.000 N TYR 115 11112 3 -2.000 N TYR 115 11186 3 -2.000 N TYR 27 11187 3 -2.000 N TYR 27 11210 3 -2.000 N SER 44 11213 3 -2.000 N PHE 43 11231 3 -2.000 N PHE 67 11232 3 -2.000 N PHE 67 11233 3 -2.000 N PHE 67 11234 3 -2.000 N PHE 67 11235 3 -2.000 N ARG 35 11242 3 -2.000 N LYS 36 11245 3 -2.000 N MET 11 11250 3 -2.000 NE1 TRP 17 11251 3 -2.000 NE1 TRP 17 11255 3 -2.000 N ASP 65 11256 3 -2.000 N TYR 70 11257 3 -2.000 N VAL 73 11259 3 -2.000 N THR 110 11274 3 -2.000 N TRP 17 11275 3 -2.000 N TRP 17 11276 3 -2.000 N THR 18 11278 3 -2.000 N THR 18 11279 3 -2.000 N THR 18 11281 3 -2.000 N THR 18 11282 3 -2.000 N THR 18 11283 3 -2.000 NE2 GLN 22 11284 3 -2.000 NE2 GLN 22 11285 3 -2.000 NE2 GLN 22 11286 3 -2.000 NE2 GLN 22 11287 3 -2.000 N THR 74 11288 3 -2.000 N THR 74 11290 3 -2.000 NE2 GLN 22 11292 3 -2.000 NE2 GLN 22 11293 3 -2.000 NE2 GLN 22 11294 3 -2.000 NE2 GLN 22 11295 3 -2.000 NE2 GLN 22 11297 3 -2.000 N ASP 30 11301 3 -2.000 NE2 GLN 25 11302 3 -2.000 NE2 GLN 25 11369 3 -2.000 N GLN 25 11381 3 -2.000 N LEU 29 11383 3 -2.000 N ASP 30 11387 3 -2.000 N VAL 71 11388 3 -2.000 N TYR 70 11394 3 -2.000 N LYS 61 11396 3 -2.000 N LYS 61 11398 3 -2.000 N GLN 62 11409 3 -2.000 N LEU 87 11412 3 -2.000 N LEU 87 11418 3 -2.000 ND2 ASN 96 11419 3 -2.000 N LEU 97 11420 3 -2.000 N LEU 97 11421 3 -2.000 N LEU 97 11422 3 -2.000 N LEU 97 11423 3 -2.000 ND2 ASN 96 11428 3 -2.000 N ASP 137 11429 3 -2.000 N ASP 137 11435 3 -2.000 N LEU 116 11441 3 -2.000 N LEU 66 11442 3 -2.000 N LEU 66 11443 3 -2.000 N LEU 66 11449 3 -2.000 N LEU 64 11456 3 -2.000 N ARG 55 11613 3 -2.000 N ILE 56 11625 3 -2.000 N ARG 35 11626 3 -2.000 N ARG 35 11649 3 -2.000 ND2 ASN 54 11650 3 -2.000 ND2 ASN 54 11651 3 -2.000 NE2 GLN 47 11652 3 -2.000 ND2 ASN 54 11653 3 -2.000 ND2 ASN 54 11654 3 -2.000 ND2 ASN 54 11655 3 -2.000 ND2 ASN 54 11656 3 -2.000 ND2 ASN 54 11657 3 -2.000 ND2 ASN 54 11658 3 -2.000 ND2 ASN 54 11659 3 -2.000 ND2 ASN 54 11660 3 -2.000 ND2 ASN 54 11661 3 -2.000 ND2 ASN 54 11671 3 -2.000 N ARG 35 11672 3 -2.000 N LYS 86 11673 3 -2.000 N LEU 87 11674 3 -2.000 N TRP 88 11675 3 -2.000 N TRP 88 11676 3 -2.000 N THR 99 11678 3 -2.000 N THR 74 11679 3 -2.000 N GLU 75 11680 3 -2.000 N GLU 75 11681 3 -2.000 NE ARG 49 11682 3 -2.000 NE ARG 49 11683 3 -2.000 NE ARG 49 11684 3 -2.000 NE ARG 49 11685 3 -2.000 NE ARG 49 11686 3 -2.000 NE ARG 49 11687 3 -2.000 NE ARG 49 11688 3 -2.000 NE ARG 49 11689 3 -2.000 NE ARG 49 11690 3 -2.000 N GLU 90 11692 3 -2.000 N ASN 96 11693 3 -2.000 N TYR 112 11694 3 -2.000 N ILE 56 11695 3 -2.000 N MET 59 11696 3 -2.000 N MET 59 11697 3 -2.000 N LEU 72 11698 3 -2.000 N TRP 88 11699 3 -2.000 N ILE 91 11711 3 -2.000 N LYS 36 11712 3 -2.000 N VAL 53 11722 3 -2.000 N LYS 76 2339 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG1 VAL 82 -1.114 7.40 0.81 0.26 -0.27 1.54 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3804 0.000 0.000 0.019 0.001 0 0.030 2 5987 0.000 0.000 0.021 0.000 1 0.020 3 5987 0.000 0.000 0.148 0.002 0 0.600 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 10740 2 -0.021 HD3 ARG 109 1 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. CB CG CB-CG Ptrans Pcis Result PRO 12: 31.89 27.30 4.59 1.000 0.000 trans PRO 33: 32.01 27.30 4.71 0.999 0.001 trans PRO 52: 32.05 27.30 4.75 0.999 0.001 trans PRO 57: 31.87 27.60 4.27 1.000 0.000 trans PRO 98: 32.00 27.30 4.70 1.000 0.000 trans PRO 118: 30.04 28.90 1.14 1.000 0.000 trans PRO 129: 31.98 27.79 4.19 1.000 0.000 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle1.upl" read, 7544 upper limits, 33474 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 11624 upper limits added, 167/840 at lower/upper bound, average 4.37 A. 4686 duplicate distance restraints deleted. 2393 of 6938 distance restraints, 4528 of 14597 assignments selected. 2383 restraints: 3 unchanged, 2380 combined, 0 deleted. 6928 of 6928 distance restraints, 19079 of 19079 assignments selected. 2114 distance restraints deleted. Distance restraint file "cycle2.upl" written, 4814 upper limits, 14460 assignments. Distance bounds: All : 4814 100.0% Intraresidue, |i-j|=0 : 854 17.7% Sequential, |i-j|=1 : 965 20.0% Short-range, |i-j|<=1 : 1819 37.8% Medium-range, 1<|i-j|<5: 1161 24.1% Long-range, |i-j|>=5 : 1834 38.1% Limit -2.99 A : 301 6.3% Limit 3.00-3.99 A : 2118 44.0% Limit 4.00-4.99 A : 1600 33.2% Limit 5.00-5.99 A : 551 11.4% Limit 6.00- A : 244 5.1% Ramachandran angle restraints for 122 residues added. Rotamer angle restraints for 222 residues added. Angle restraint file "cycle.aco" written, 2374 restraints for 466 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle2.upl" read, 4814 upper limits, 14460 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 65 s, f = 105.155. Structure annealed in 64 s, f = 86.7270. Structure annealed in 64 s, f = 80.3898. Structure annealed in 58 s, f = 81.1114. Structure annealed in 64 s, f = 77.8771. Structure annealed in 65 s, f = 83.3234. Structure annealed in 64 s, f = 81.8101. Structure annealed in 65 s, f = 73.3098. Structure annealed in 66 s, f = 77.7023. Structure annealed in 66 s, f = 77.9758. Structure annealed in 65 s, f = 86.1612. Structure annealed in 66 s, f = 82.4611. Structure annealed in 65 s, f = 90.7514. Structure annealed in 65 s, f = 90.3679. Structure annealed in 66 s, f = 100.075. Structure annealed in 66 s, f = 104.173. Structure annealed in 65 s, f = 73.8050. Structure annealed in 67 s, f = 116.371. Structure annealed in 65 s, f = 86.0075. Structure annealed in 65 s, f = 87.0536. Structure annealed in 66 s, f = 78.8652. Structure annealed in 65 s, f = 88.9884. Structure annealed in 66 s, f = 80.3255. Structure annealed in 66 s, f = 77.5659. Structure annealed in 65 s, f = 79.4027. Structure annealed in 67 s, f = 127.895. Structure annealed in 65 s, f = 75.1115. Structure annealed in 66 s, f = 89.6352. Structure annealed in 65 s, f = 92.4103. Structure annealed in 66 s, f = 83.3377. Structure annealed in 65 s, f = 77.3708. Structure annealed in 66 s, f = 80.9855. Structure annealed in 66 s, f = 79.1575. Structure annealed in 67 s, f = 122.991. Structure annealed in 66 s, f = 73.7583. Structure annealed in 66 s, f = 90.5621. Structure annealed in 65 s, f = 77.8783. Structure annealed in 66 s, f = 88.8828. Structure annealed in 66 s, f = 80.2390. Structure annealed in 65 s, f = 83.2006. Structure annealed in 65 s, f = 78.0362. Structure annealed in 66 s, f = 79.3563. Structure annealed in 66 s, f = 76.8133. Structure annealed in 65 s, f = 72.5936. Structure annealed in 65 s, f = 88.1752. Structure annealed in 66 s, f = 79.6351. Structure annealed in 65 s, f = 79.6799. Structure annealed in 65 s, f = 71.0421. Structure annealed in 64 s, f = 75.5655. Structure annealed in 65 s, f = 97.4755. Structure annealed in 64 s, f = 77.8969. Structure annealed in 65 s, f = 74.9673. Structure annealed in 65 s, f = 77.3999. Structure annealed in 65 s, f = 80.0967. Structure annealed in 65 s, f = 80.3479. Structure annealed in 58 s, f = 79.5058. Structure annealed in 63 s, f = 72.6405. Structure annealed in 65 s, f = 82.8140. Structure annealed in 64 s, f = 84.8371. Structure annealed in 64 s, f = 75.4573. Structure annealed in 65 s, f = 86.6488. Structure annealed in 63 s, f = 93.4418. Structure annealed in 64 s, f = 94.0543. Structure annealed in 63 s, f = 92.3804. Structure annealed in 66 s, f = 129.920. Structure annealed in 57 s, f = 76.9366. Structure annealed in 66 s, f = 81.5594. Structure annealed in 66 s, f = 86.8180. Structure annealed in 66 s, f = 79.2417. Structure annealed in 66 s, f = 91.9500. Structure annealed in 65 s, f = 72.9340. Structure annealed in 66 s, f = 88.8765. Structure annealed in 66 s, f = 91.0981. Structure annealed in 65 s, f = 101.130. Structure annealed in 58 s, f = 77.0016. Structure annealed in 65 s, f = 76.5936. Structure annealed in 57 s, f = 80.6691. Structure annealed in 66 s, f = 79.8999. Structure annealed in 66 s, f = 79.1918. Structure annealed in 57 s, f = 71.1749. Structure annealed in 63 s, f = 69.7773. Structure annealed in 65 s, f = 76.8161. Structure annealed in 66 s, f = 85.4826. Structure annealed in 64 s, f = 92.5034. Structure annealed in 64 s, f = 75.0752. Structure annealed in 65 s, f = 97.7091. Structure annealed in 63 s, f = 140.572. Structure annealed in 65 s, f = 70.8486. Structure annealed in 65 s, f = 86.9381. Structure annealed in 64 s, f = 80.2237. Structure annealed in 57 s, f = 75.4570. Structure annealed in 61 s, f = 82.3905. Structure annealed in 64 s, f = 82.4683. Structure annealed in 64 s, f = 77.4183. Structure annealed in 64 s, f = 83.1772. Structure annealed in 64 s, f = 89.3122. Structure annealed in 65 s, f = 82.6080. Structure annealed in 57 s, f = 76.0632. Structure annealed in 59 s, f = 117.294. Structure annealed in 58 s, f = 80.1762. 100 structures finished in 141 s (1 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 69.78 8 0.0386 1.25 0 0.0291 0.19 39 42.5 0.45 7 2.0957 15.08 2 70.85 8 0.0391 1.34 0 0.0364 0.19 34 43.1 0.44 10 2.1090 11.72 3 71.04 9 0.0388 1.21 0 0.0351 0.20 35 44.3 0.45 11 2.3805 14.55 4 71.17 6 0.0390 1.24 0 0.0376 0.19 46 45.0 0.39 9 1.9803 12.09 5 72.59 10 0.0389 1.30 0 0.0347 0.18 47 48.1 0.45 13 2.2110 14.29 6 72.64 7 0.0395 1.15 2 0.0348 0.23 39 45.5 0.42 6 1.7827 9.68 7 72.93 10 0.0395 1.17 0 0.0264 0.17 48 44.0 0.39 7 1.9535 14.97 8 73.31 6 0.0396 1.23 0 0.0186 0.10 38 46.8 0.48 7 1.7805 8.26 9 73.76 8 0.0393 1.32 0 0.0208 0.13 49 49.4 0.39 5 1.9292 11.56 10 73.81 7 0.0397 1.13 0 0.0239 0.12 40 45.9 0.43 5 1.9389 12.71 11 74.97 8 0.0402 1.17 0 0.0259 0.12 42 45.1 0.48 7 2.2765 18.19 12 75.07 9 0.0397 1.24 2 0.0420 0.24 46 48.3 0.43 8 1.9810 11.55 13 75.11 9 0.0403 1.13 0 0.0287 0.14 39 44.3 0.47 7 1.9419 12.96 14 75.46 11 0.0403 1.19 0 0.0217 0.16 41 45.8 0.43 7 1.9796 14.14 15 75.46 8 0.0400 1.09 0 0.0246 0.11 45 44.8 0.50 10 2.2959 18.17 16 75.57 9 0.0407 1.22 0 0.0305 0.19 41 44.0 0.40 6 1.7586 8.58 17 76.06 9 0.0408 1.35 0 0.0288 0.12 34 43.9 0.40 10 2.1103 11.12 18 76.59 6 0.0401 1.33 2 0.0382 0.23 42 50.0 0.36 12 2.3733 12.09 19 76.81 8 0.0400 1.11 0 0.0268 0.20 52 51.2 0.45 11 2.0075 11.50 20 76.82 10 0.0405 1.33 0 0.0371 0.19 45 46.1 0.40 8 2.1481 15.46 Ave 73.99 8 0.0397 1.23 0 0.0301 0.17 42 45.9 0.43 8 2.0517 12.93 +/- 2.08 1 0.0006 0.08 1 0.0064 0.04 5 2.3 0.04 2 0.1821 2.64 Min 69.78 6 0.0386 1.09 0 0.0186 0.10 34 42.5 0.36 5 1.7586 8.26 Max 76.82 11 0.0408 1.35 2 0.0420 0.24 52 51.2 0.50 13 2.3805 18.19 Cut 0.90 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 198 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle2.upl" read, 4814 upper limits, 14460 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 11443 upper limits added, 167/824 at lower/upper bound, average 4.37 A. 5287 duplicate distance restraints deleted. 1837 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4319 upper limits, 7268 assignments. Distance bounds: All : 4319 100.0% Intraresidue, |i-j|=0 : 889 20.6% Sequential, |i-j|=1 : 920 21.3% Short-range, |i-j|<=1 : 1809 41.9% Medium-range, 1<|i-j|<5: 1092 25.3% Long-range, |i-j|>=5 : 1418 32.8% Limit -2.99 A : 204 4.7% Limit 3.00-3.99 A : 1307 30.3% Limit 4.00-4.99 A : 1482 34.3% Limit 5.00-5.99 A : 760 17.6% Limit 6.00- A : 566 13.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle3.upl" read, 4319 upper limits, 7268 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 45 s, f = 139.387. Structure annealed in 44 s, f = 117.110. Structure annealed in 45 s, f = 136.919. Structure annealed in 45 s, f = 121.160. Structure annealed in 44 s, f = 136.363. Structure annealed in 45 s, f = 135.187. Structure annealed in 45 s, f = 136.026. Structure annealed in 46 s, f = 130.734. Structure annealed in 45 s, f = 126.765. Structure annealed in 45 s, f = 145.264. Structure annealed in 45 s, f = 137.497. Structure annealed in 46 s, f = 132.581. Structure annealed in 45 s, f = 135.856. Structure annealed in 45 s, f = 135.502. Structure annealed in 45 s, f = 138.840. Structure annealed in 45 s, f = 115.281. Structure annealed in 45 s, f = 139.814. Structure annealed in 46 s, f = 137.180. Structure annealed in 45 s, f = 138.445. Structure annealed in 45 s, f = 140.517. Structure annealed in 45 s, f = 127.215. Structure annealed in 45 s, f = 124.761. Structure annealed in 46 s, f = 134.705. Structure annealed in 45 s, f = 129.139. Structure annealed in 45 s, f = 139.009. Structure annealed in 45 s, f = 135.843. Structure annealed in 45 s, f = 123.970. Structure annealed in 45 s, f = 128.696. Structure annealed in 45 s, f = 134.800. Structure annealed in 45 s, f = 130.337. Structure annealed in 44 s, f = 133.710. Structure annealed in 45 s, f = 128.851. Structure annealed in 45 s, f = 130.232. Structure annealed in 45 s, f = 123.964. Structure annealed in 45 s, f = 126.082. Structure annealed in 45 s, f = 122.941. Structure annealed in 45 s, f = 131.008. Structure annealed in 45 s, f = 124.550. Structure annealed in 45 s, f = 134.836. Structure annealed in 45 s, f = 141.959. Structure annealed in 45 s, f = 119.385. Structure annealed in 45 s, f = 134.310. Structure annealed in 45 s, f = 120.675. Structure annealed in 46 s, f = 134.117. Structure annealed in 45 s, f = 150.614. Structure annealed in 45 s, f = 153.894. Structure annealed in 45 s, f = 126.348. Structure annealed in 44 s, f = 146.422. Structure annealed in 45 s, f = 141.110. Structure annealed in 45 s, f = 118.202. Structure annealed in 44 s, f = 126.943. Structure annealed in 45 s, f = 122.792. Structure annealed in 45 s, f = 147.853. Structure annealed in 45 s, f = 122.107. Structure annealed in 45 s, f = 148.979. Structure annealed in 44 s, f = 126.364. Structure annealed in 45 s, f = 126.539. Structure annealed in 46 s, f = 146.007. Structure annealed in 45 s, f = 124.582. Structure annealed in 45 s, f = 139.023. Structure annealed in 45 s, f = 133.585. Structure annealed in 45 s, f = 129.122. Structure annealed in 45 s, f = 136.349. Structure annealed in 45 s, f = 123.902. Structure annealed in 45 s, f = 120.799. Structure annealed in 45 s, f = 131.637. Structure annealed in 45 s, f = 137.597. Structure annealed in 45 s, f = 138.587. Structure annealed in 46 s, f = 130.835. Structure annealed in 45 s, f = 258.094. Structure annealed in 45 s, f = 123.262. Structure annealed in 45 s, f = 119.490. Structure annealed in 44 s, f = 128.955. Structure annealed in 45 s, f = 125.255. Structure annealed in 45 s, f = 124.032. Structure annealed in 44 s, f = 140.289. Structure annealed in 45 s, f = 128.805. Structure annealed in 45 s, f = 130.193. Structure annealed in 45 s, f = 138.115. Structure annealed in 44 s, f = 141.645. Structure annealed in 43 s, f = 138.585. Structure annealed in 45 s, f = 138.464. Structure annealed in 45 s, f = 132.123. Structure annealed in 43 s, f = 132.328. Structure annealed in 45 s, f = 130.222. Structure annealed in 45 s, f = 136.444. Structure annealed in 44 s, f = 137.762. Structure annealed in 44 s, f = 132.380. Structure annealed in 44 s, f = 123.334. Structure annealed in 45 s, f = 134.208. Structure annealed in 45 s, f = 117.162. Structure annealed in 45 s, f = 121.475. Structure annealed in 45 s, f = 125.856. Structure annealed in 44 s, f = 137.019. Structure annealed in 45 s, f = 128.667. Structure annealed in 45 s, f = 157.606. Structure annealed in 44 s, f = 131.869. Structure annealed in 45 s, f = 136.589. Structure annealed in 44 s, f = 133.559. Structure annealed in 44 s, f = 135.749. 100 structures finished in 98 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 115.28 72 0.0736 1.09 4 0.0439 0.23 81 61.7 0.53 11 2.3152 12.88 2 117.11 75 0.0742 1.50 2 0.0382 0.27 70 62.8 0.46 11 2.4852 12.51 3 117.16 77 0.0739 1.14 2 0.0423 0.28 74 64.6 0.52 11 2.3988 13.60 4 118.20 72 0.0733 1.14 0 0.0327 0.20 96 71.0 0.54 18 2.6124 11.05 5 119.39 72 0.0738 1.16 4 0.0428 0.22 93 69.0 0.48 15 2.8711 13.91 6 119.49 79 0.0738 1.18 2 0.0395 0.26 86 69.6 0.53 13 2.4192 12.79 7 120.67 83 0.0753 1.15 2 0.0387 0.21 86 64.4 0.51 9 2.4389 15.48 8 120.80 75 0.0747 1.49 2 0.0351 0.21 76 65.9 0.54 12 2.5204 14.58 9 121.16 81 0.0741 1.17 4 0.0394 0.26 88 72.4 0.60 13 2.3256 9.93 10 121.48 72 0.0757 2.23 2 0.0388 0.21 84 64.1 0.48 10 2.1539 11.22 11 122.11 69 0.0750 1.56 0 0.0317 0.19 95 70.5 0.50 12 2.2232 10.30 12 122.79 76 0.0759 1.50 2 0.0351 0.22 65 67.4 0.50 12 2.5258 13.84 13 122.94 78 0.0744 1.47 2 0.0375 0.22 86 71.9 0.58 12 2.8299 13.70 14 123.26 80 0.0744 1.22 2 0.0482 0.30 94 73.1 0.58 12 2.4517 14.93 15 123.33 73 0.0758 1.84 2 0.0354 0.25 72 66.9 0.56 9 2.2915 11.34 16 123.90 77 0.0753 1.10 4 0.0437 0.21 84 70.8 0.49 13 2.5146 14.41 17 123.96 79 0.0757 1.47 4 0.0396 0.24 86 68.8 0.53 15 2.5328 12.27 18 123.97 78 0.0763 1.51 2 0.0381 0.23 80 66.3 0.50 10 2.1540 10.74 19 124.03 69 0.0755 1.89 2 0.0417 0.26 87 69.4 0.51 11 2.4164 13.98 20 124.55 76 0.0766 1.92 2 0.0393 0.29 74 66.2 0.48 8 2.1875 15.20 Ave 121.28 76 0.0749 1.44 2 0.0391 0.24 83 67.8 0.52 12 2.4334 12.93 +/- 2.65 4 0.0010 0.32 1 0.0039 0.03 9 3.2 0.04 2 0.1904 1.66 Min 115.28 69 0.0733 1.09 0 0.0317 0.19 65 61.7 0.46 8 2.1539 9.93 Max 124.55 83 0.0766 2.23 4 0.0482 0.30 96 73.1 0.60 18 2.8711 15.48 Cut 0.60 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 149 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle3.upl" read, 4319 upper limits, 7268 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 11471 upper limits added, 158/837 at lower/upper bound, average 4.43 A. 5450 duplicate distance restraints deleted. 1784 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4237 upper limits, 6944 assignments. Distance bounds: All : 4237 100.0% Intraresidue, |i-j|=0 : 868 20.5% Sequential, |i-j|=1 : 894 21.1% Short-range, |i-j|<=1 : 1762 41.6% Medium-range, 1<|i-j|<5: 1055 24.9% Long-range, |i-j|>=5 : 1420 33.5% Limit -2.99 A : 164 3.9% Limit 3.00-3.99 A : 1090 25.7% Limit 4.00-4.99 A : 1456 34.4% Limit 5.00-5.99 A : 892 21.1% Limit 6.00- A : 635 15.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle4.upl" read, 4237 upper limits, 6944 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 42 s, f = 12.2445. Structure annealed in 42 s, f = 10.5955. Structure annealed in 42 s, f = 21.7990. Structure annealed in 42 s, f = 11.5117. Structure annealed in 41 s, f = 17.1394. Structure annealed in 42 s, f = 13.8949. Structure annealed in 42 s, f = 15.2771. Structure annealed in 42 s, f = 12.3558. Structure annealed in 43 s, f = 23.8980. Structure annealed in 42 s, f = 19.0438. Structure annealed in 42 s, f = 20.9453. Structure annealed in 42 s, f = 19.7747. Structure annealed in 42 s, f = 21.8030. Structure annealed in 42 s, f = 15.2697. Structure annealed in 42 s, f = 18.6617. Structure annealed in 42 s, f = 13.1268. Structure annealed in 42 s, f = 16.9238. Structure annealed in 42 s, f = 15.5872. Structure annealed in 42 s, f = 16.6395. Structure annealed in 42 s, f = 12.7000. Structure annealed in 42 s, f = 13.6994. Structure annealed in 43 s, f = 27.2387. Structure annealed in 42 s, f = 21.5140. Structure annealed in 42 s, f = 19.5504. Structure annealed in 43 s, f = 13.6233. Structure annealed in 42 s, f = 13.1791. Structure annealed in 42 s, f = 12.6675. Structure annealed in 42 s, f = 19.9763. Structure annealed in 42 s, f = 14.1928. Structure annealed in 42 s, f = 15.9145. Structure annealed in 42 s, f = 25.2270. Structure annealed in 42 s, f = 17.9021. Structure annealed in 42 s, f = 18.6521. Structure annealed in 42 s, f = 13.6846. Structure annealed in 42 s, f = 23.5156. Structure annealed in 42 s, f = 17.4304. Structure annealed in 43 s, f = 15.2235. Structure annealed in 42 s, f = 17.4592. Structure annealed in 42 s, f = 13.6127. Structure annealed in 42 s, f = 18.3293. Structure annealed in 42 s, f = 16.4016. Structure annealed in 42 s, f = 22.5700. Structure annealed in 42 s, f = 16.4341. Structure annealed in 42 s, f = 16.5134. Structure annealed in 42 s, f = 21.0901. Structure annealed in 42 s, f = 21.1885. Structure annealed in 42 s, f = 12.2823. Structure annealed in 43 s, f = 16.4398. Structure annealed in 42 s, f = 18.0941. Structure annealed in 42 s, f = 23.1366. Structure annealed in 43 s, f = 22.4573. Structure annealed in 43 s, f = 17.6292. Structure annealed in 42 s, f = 15.8913. Structure annealed in 43 s, f = 13.9803. Structure annealed in 42 s, f = 21.7639. Structure annealed in 42 s, f = 16.6603. Structure annealed in 42 s, f = 21.1044. Structure annealed in 42 s, f = 20.9942. Structure annealed in 42 s, f = 15.2157. Structure annealed in 42 s, f = 23.3503. Structure annealed in 42 s, f = 23.8238. Structure annealed in 42 s, f = 17.5833. Structure annealed in 42 s, f = 16.2722. Structure annealed in 42 s, f = 14.7695. Structure annealed in 42 s, f = 19.6076. Structure annealed in 42 s, f = 13.3573. Structure annealed in 42 s, f = 16.5061. Structure annealed in 42 s, f = 13.1398. Structure annealed in 42 s, f = 17.7381. Structure annealed in 42 s, f = 15.7269. Structure annealed in 43 s, f = 54.6106. Structure annealed in 42 s, f = 18.5625. Structure annealed in 43 s, f = 123.244. Structure annealed in 42 s, f = 12.9104. Structure annealed in 42 s, f = 16.6147. Structure annealed in 42 s, f = 20.5083. Structure annealed in 42 s, f = 15.8426. Structure annealed in 42 s, f = 13.5842. Structure annealed in 43 s, f = 22.5066. Structure annealed in 42 s, f = 15.5438. Structure annealed in 42 s, f = 12.9348. Structure annealed in 42 s, f = 19.0526. Structure annealed in 42 s, f = 14.7189. Structure annealed in 42 s, f = 26.5096. Structure annealed in 42 s, f = 11.7817. Structure annealed in 42 s, f = 24.4781. Structure annealed in 41 s, f = 12.9923. Structure annealed in 42 s, f = 18.3018. Structure annealed in 42 s, f = 20.7411. Structure annealed in 42 s, f = 25.9588. Structure annealed in 41 s, f = 13.7633. Structure annealed in 42 s, f = 23.7063. Structure annealed in 41 s, f = 13.6888. Structure annealed in 41 s, f = 12.0041. Structure annealed in 42 s, f = 15.0933. Structure annealed in 42 s, f = 12.9005. Structure annealed in 41 s, f = 14.3298. Structure annealed in 42 s, f = 23.9467. Structure annealed in 42 s, f = 16.3109. Structure annealed in 42 s, f = 13.6637. 100 structures finished in 92 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 10.60 13 0.0167 0.61 0 0.0113 0.09 15 25.0 0.33 3 1.2941 8.85 2 11.51 17 0.0176 0.63 0 0.0126 0.10 17 26.2 0.33 4 1.3429 8.15 3 11.78 11 0.0184 0.67 0 0.0162 0.10 17 25.7 0.36 1 1.2157 8.42 4 12.00 16 0.0181 0.65 0 0.0105 0.07 16 26.4 0.33 4 1.5326 10.24 5 12.24 19 0.0194 0.65 0 0.0096 0.05 16 26.4 0.30 4 1.4050 8.84 6 12.28 15 0.0187 0.60 0 0.0102 0.07 22 27.4 0.31 1 1.1557 8.45 7 12.36 15 0.0199 0.85 0 0.0049 0.03 18 24.2 0.35 1 1.3119 10.41 8 12.67 16 0.0183 0.62 0 0.0114 0.08 25 27.1 0.34 4 1.5419 9.32 9 12.70 15 0.0189 0.69 0 0.0057 0.03 19 28.3 0.34 1 1.1899 8.02 10 12.90 16 0.0194 0.66 0 0.0171 0.11 20 27.1 0.35 1 1.1756 9.48 11 12.91 13 0.0180 0.71 0 0.0092 0.07 22 27.9 0.43 7 1.6384 9.42 12 12.93 14 0.0183 0.68 0 0.0054 0.03 21 28.4 0.46 5 1.3520 8.59 13 12.99 10 0.0204 1.37 0 0.0050 0.03 17 25.7 0.37 2 1.1774 7.48 14 13.13 14 0.0210 1.46 0 0.0096 0.08 20 23.9 0.33 4 1.3267 9.04 15 13.14 12 0.0200 1.33 0 0.0097 0.08 17 27.5 0.34 1 1.2712 8.65 16 13.18 15 0.0193 0.60 0 0.0125 0.08 15 28.2 0.38 8 1.6363 7.97 17 13.36 13 0.0197 1.32 0 0.0133 0.08 19 27.3 0.37 5 1.4340 7.78 18 13.58 12 0.0208 1.37 0 0.0093 0.06 16 26.4 0.30 7 1.6188 8.48 19 13.61 10 0.0206 1.47 0 0.0038 0.03 17 26.0 0.43 6 1.4316 7.19 20 13.62 19 0.0200 0.68 0 0.0110 0.08 22 29.0 0.29 2 1.3901 7.76 Ave 12.68 14 0.0192 0.88 0 0.0099 0.07 19 26.7 0.35 4 1.3721 8.63 +/- 0.75 3 0.0011 0.34 0 0.0035 0.03 3 1.3 0.04 2 0.1532 0.83 Min 10.60 10 0.0167 0.60 0 0.0038 0.03 15 23.9 0.29 1 1.1557 7.19 Max 13.62 19 0.0210 1.47 0 0.0171 0.11 25 29.0 0.46 8 1.6384 10.41 Cut 0.30 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 142 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle4.upl" read, 4237 upper limits, 6944 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 11435 upper limits added, 157/845 at lower/upper bound, average 4.44 A. 5674 duplicate distance restraints deleted. 1673 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4088 upper limits, 6178 assignments. Distance bounds: All : 4088 100.0% Intraresidue, |i-j|=0 : 880 21.5% Sequential, |i-j|=1 : 857 21.0% Short-range, |i-j|<=1 : 1737 42.5% Medium-range, 1<|i-j|<5: 1017 24.9% Long-range, |i-j|>=5 : 1334 32.6% Limit -2.99 A : 160 3.9% Limit 3.00-3.99 A : 1029 25.2% Limit 4.00-4.99 A : 1408 34.4% Limit 5.00-5.99 A : 872 21.3% Limit 6.00- A : 619 15.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle5.upl" read, 4088 upper limits, 6178 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 40 s, f = 11.0024. Structure annealed in 40 s, f = 9.61918. Structure annealed in 40 s, f = 10.9294. Structure annealed in 40 s, f = 6.29744. Structure annealed in 40 s, f = 11.3263. Structure annealed in 40 s, f = 3.45243. Structure annealed in 40 s, f = 6.36437. Structure annealed in 41 s, f = 7.02931. Structure annealed in 40 s, f = 6.52444. Structure annealed in 40 s, f = 4.58236. Structure annealed in 40 s, f = 13.5364. Structure annealed in 40 s, f = 9.52419. Structure annealed in 40 s, f = 12.1181. Structure annealed in 40 s, f = 13.6834. Structure annealed in 40 s, f = 12.0885. Structure annealed in 40 s, f = 11.9791. Structure annealed in 40 s, f = 7.73942. Structure annealed in 40 s, f = 6.94559. Structure annealed in 40 s, f = 7.23510. Structure annealed in 40 s, f = 16.2338. Structure annealed in 41 s, f = 17.1384. Structure annealed in 40 s, f = 11.7590. Structure annealed in 40 s, f = 5.65486. Structure annealed in 40 s, f = 9.00257. Structure annealed in 40 s, f = 18.0049. Structure annealed in 40 s, f = 9.81819. Structure annealed in 40 s, f = 9.40090. Structure annealed in 40 s, f = 9.92822. Structure annealed in 40 s, f = 9.62681. Structure annealed in 40 s, f = 8.80324. Structure annealed in 40 s, f = 10.3168. Structure annealed in 40 s, f = 8.84427. Structure annealed in 40 s, f = 11.0319. Structure annealed in 40 s, f = 6.15367. Structure annealed in 40 s, f = 14.8111. Structure annealed in 40 s, f = 13.9944. Structure annealed in 40 s, f = 4.17856. Structure annealed in 40 s, f = 11.5469. Structure annealed in 40 s, f = 13.9376. Structure annealed in 40 s, f = 7.48810. Structure annealed in 40 s, f = 17.6045. Structure annealed in 40 s, f = 6.12268. Structure annealed in 40 s, f = 7.76899. Structure annealed in 40 s, f = 7.43949. Structure annealed in 40 s, f = 11.8003. Structure annealed in 40 s, f = 8.94770. Structure annealed in 40 s, f = 9.12355. Structure annealed in 39 s, f = 8.87732. Structure annealed in 40 s, f = 10.8062. Structure annealed in 40 s, f = 9.05556. Structure annealed in 40 s, f = 8.15250. Structure annealed in 40 s, f = 134.954. Structure annealed in 40 s, f = 7.10063. Structure annealed in 40 s, f = 18.7381. Structure annealed in 40 s, f = 11.3036. Structure annealed in 40 s, f = 9.71577. Structure annealed in 39 s, f = 16.5599. Structure annealed in 40 s, f = 8.35636. Structure annealed in 39 s, f = 6.61701. Structure annealed in 40 s, f = 4.28608. Structure annealed in 40 s, f = 8.23935. Structure annealed in 40 s, f = 8.54884. Structure annealed in 40 s, f = 12.0223. Structure annealed in 40 s, f = 16.8162. Structure annealed in 40 s, f = 10.5199. Structure annealed in 40 s, f = 7.58728. Structure annealed in 40 s, f = 9.76171. Structure annealed in 40 s, f = 7.21072. Structure annealed in 40 s, f = 13.9275. Structure annealed in 39 s, f = 7.20967. Structure annealed in 40 s, f = 6.25914. Structure annealed in 40 s, f = 7.44923. Structure annealed in 40 s, f = 8.39086. Structure annealed in 40 s, f = 7.13448. Structure annealed in 40 s, f = 7.30940. Structure annealed in 40 s, f = 8.00484. Structure annealed in 40 s, f = 5.86420. Structure annealed in 40 s, f = 15.6007. Structure annealed in 40 s, f = 13.0004. Structure annealed in 40 s, f = 8.32178. Structure annealed in 40 s, f = 4.77407. Structure annealed in 40 s, f = 7.27745. Structure annealed in 40 s, f = 10.7910. Structure annealed in 39 s, f = 7.16289. Structure annealed in 40 s, f = 12.7856. Structure annealed in 40 s, f = 15.6288. Structure annealed in 40 s, f = 13.5741. Structure annealed in 39 s, f = 6.67156. Structure annealed in 39 s, f = 7.21665. Structure annealed in 40 s, f = 8.38616. Structure annealed in 40 s, f = 6.00821. Structure annealed in 40 s, f = 9.02027. Structure annealed in 40 s, f = 5.47920. Structure annealed in 40 s, f = 8.17393. Structure annealed in 39 s, f = 4.35223. Structure annealed in 39 s, f = 10.5914. Structure annealed in 39 s, f = 11.0233. Structure annealed in 40 s, f = 7.38382. Structure annealed in 40 s, f = 6.84378. Structure annealed in 39 s, f = 9.83586. 100 structures finished in 90 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 3.45 16 0.0073 0.36 0 0.0028 0.02 8 13.4 0.30 0 0.8344 3.83 2 4.18 21 0.0098 0.74 0 0.0033 0.02 10 13.5 0.30 0 0.7530 3.93 3 4.29 25 0.0084 0.31 0 0.0039 0.02 14 15.4 0.33 0 0.7373 3.94 4 4.35 29 0.0097 0.36 0 0.0026 0.02 9 14.9 0.29 0 0.7324 3.78 5 4.58 26 0.0081 0.23 0 0.0073 0.03 14 17.0 0.28 0 0.8925 4.31 6 4.77 30 0.0091 0.33 0 0.0021 0.01 11 16.7 0.29 0 0.7730 4.05 7 5.48 39 0.0109 0.46 0 0.0046 0.03 12 17.1 0.29 0 0.8686 4.01 8 5.65 30 0.0100 0.40 0 0.0109 0.07 10 18.4 0.31 0 0.8784 4.90 9 5.86 41 0.0105 0.41 0 0.0044 0.04 17 18.1 0.30 1 0.8821 5.25 10 6.01 36 0.0138 0.73 0 0.0029 0.02 9 16.4 0.28 0 0.8353 3.95 11 6.12 38 0.0112 0.43 0 0.0059 0.03 12 18.3 0.37 2 0.9971 5.43 12 6.15 37 0.0139 1.16 0 0.0031 0.02 12 15.3 0.34 0 0.7807 3.63 13 6.26 45 0.0114 0.36 0 0.0069 0.05 13 19.9 0.30 1 0.9934 5.31 14 6.30 45 0.0119 0.55 0 0.0027 0.01 13 19.8 0.29 1 1.0440 5.22 15 6.36 33 0.0139 1.25 0 0.0063 0.06 9 16.8 0.31 1 1.0086 5.82 16 6.52 41 0.0126 0.64 0 0.0029 0.02 16 18.2 0.33 2 1.0841 6.84 17 6.62 47 0.0115 0.50 0 0.0036 0.03 15 19.7 0.31 2 1.0201 5.95 18 6.67 48 0.0147 0.80 0 0.0037 0.02 11 17.9 0.30 0 0.9101 4.28 19 6.84 36 0.0144 1.15 0 0.0115 0.09 11 17.3 0.34 1 0.8013 6.53 20 6.95 41 0.0147 1.19 0 0.0020 0.01 12 17.3 0.33 0 0.8798 4.20 Ave 5.67 35 0.0114 0.62 0 0.0047 0.03 12 17.1 0.31 1 0.8853 4.76 +/- 1.01 9 0.0023 0.32 0 0.0027 0.02 2 1.8 0.02 1 0.1053 0.95 Min 3.45 16 0.0073 0.23 0 0.0020 0.01 8 13.4 0.28 0 0.7324 3.63 Max 6.95 48 0.0147 1.25 0 0.0115 0.09 17 19.9 0.37 2 1.0841 6.84 Cut 0.10 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 138 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle5.upl" read, 4088 upper limits, 6178 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 11409 upper limits added, 157/847 at lower/upper bound, average 4.44 A. 5799 duplicate distance restraints deleted. 1642 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3968 upper limits, 5736 assignments. Distance bounds: All : 3968 100.0% Intraresidue, |i-j|=0 : 867 21.8% Sequential, |i-j|=1 : 834 21.0% Short-range, |i-j|<=1 : 1701 42.9% Medium-range, 1<|i-j|<5: 994 25.1% Long-range, |i-j|>=5 : 1273 32.1% Limit -2.99 A : 151 3.8% Limit 3.00-3.99 A : 975 24.6% Limit 4.00-4.99 A : 1351 34.0% Limit 5.00-5.99 A : 884 22.3% Limit 6.00- A : 607 15.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle6.upl" read, 3968 upper limits, 5736 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 38 s, f = 4.83891. Structure annealed in 39 s, f = 4.37148. Structure annealed in 39 s, f = 6.52291. Structure annealed in 38 s, f = 7.28177. Structure annealed in 39 s, f = 10.8154. Structure annealed in 39 s, f = 4.99349. Structure annealed in 39 s, f = 5.10652. Structure annealed in 39 s, f = 10.7929. Structure annealed in 40 s, f = 9.56467. Structure annealed in 39 s, f = 10.4939. Structure annealed in 39 s, f = 10.9335. Structure annealed in 39 s, f = 6.43909. Structure annealed in 39 s, f = 3.47285. Structure annealed in 39 s, f = 6.01006. Structure annealed in 38 s, f = 3.84034. Structure annealed in 39 s, f = 3.27886. Structure annealed in 39 s, f = 4.87007. Structure annealed in 39 s, f = 10.6378. Structure annealed in 39 s, f = 4.11500. Structure annealed in 39 s, f = 6.35138. Structure annealed in 38 s, f = 4.44781. Structure annealed in 39 s, f = 4.93908. Structure annealed in 39 s, f = 12.1761. Structure annealed in 38 s, f = 11.8479. Structure annealed in 39 s, f = 6.17200. Structure annealed in 39 s, f = 9.11959. Structure annealed in 38 s, f = 3.30499. Structure annealed in 39 s, f = 3.17654. Structure annealed in 39 s, f = 3.59316. Structure annealed in 39 s, f = 7.69773. Structure annealed in 39 s, f = 7.14133. Structure annealed in 39 s, f = 5.41283. Structure annealed in 39 s, f = 8.62087. Structure annealed in 39 s, f = 8.20714. Structure annealed in 39 s, f = 9.37503. Structure annealed in 38 s, f = 2.31914. Structure annealed in 39 s, f = 2.79566. Structure annealed in 39 s, f = 4.62291. Structure annealed in 39 s, f = 4.92757. Structure annealed in 39 s, f = 10.4184. Structure annealed in 39 s, f = 8.27395. Structure annealed in 38 s, f = 3.37957. Structure annealed in 39 s, f = 9.27756. Structure annealed in 39 s, f = 9.46821. Structure annealed in 39 s, f = 4.97520. Structure annealed in 39 s, f = 7.68730. Structure annealed in 39 s, f = 8.25997. Structure annealed in 39 s, f = 6.76339. Structure annealed in 39 s, f = 10.8920. Structure annealed in 38 s, f = 4.56038. Structure annealed in 39 s, f = 7.08619. Structure annealed in 38 s, f = 5.17115. Structure annealed in 39 s, f = 7.07768. Structure annealed in 38 s, f = 6.12708. Structure annealed in 39 s, f = 10.0987. Structure annealed in 39 s, f = 5.01087. Structure annealed in 39 s, f = 8.35568. Structure annealed in 38 s, f = 6.17883. Structure annealed in 39 s, f = 8.73876. Structure annealed in 38 s, f = 4.74963. Structure annealed in 39 s, f = 3.14484. Structure annealed in 38 s, f = 8.54282. Structure annealed in 39 s, f = 4.31944. Structure annealed in 39 s, f = 7.39677. Structure annealed in 39 s, f = 9.83238. Structure annealed in 39 s, f = 132.502. Structure annealed in 39 s, f = 8.48645. Structure annealed in 39 s, f = 6.26325. Structure annealed in 38 s, f = 9.22814. Structure annealed in 38 s, f = 3.17037. Structure annealed in 39 s, f = 8.16343. Structure annealed in 39 s, f = 6.34001. Structure annealed in 39 s, f = 9.18027. Structure annealed in 38 s, f = 6.88294. Structure annealed in 39 s, f = 9.82850. Structure annealed in 38 s, f = 5.78007. Structure annealed in 39 s, f = 8.18879. Structure annealed in 39 s, f = 10.2729. Structure annealed in 38 s, f = 7.62327. Structure annealed in 38 s, f = 6.72423. Structure annealed in 38 s, f = 5.85157. Structure annealed in 38 s, f = 8.66591. Structure annealed in 39 s, f = 6.61479. Structure annealed in 39 s, f = 9.55442. Structure annealed in 38 s, f = 3.24306. Structure annealed in 38 s, f = 3.95338. Structure annealed in 38 s, f = 5.68257. Structure annealed in 38 s, f = 6.18933. Structure annealed in 39 s, f = 7.36965. Structure annealed in 39 s, f = 8.64563. Structure annealed in 39 s, f = 5.99800. Structure annealed in 38 s, f = 6.11630. Structure annealed in 39 s, f = 3.33645. Structure annealed in 39 s, f = 10.7305. Structure annealed in 39 s, f = 3.68627. Structure annealed in 39 s, f = 5.17252. Structure annealed in 38 s, f = 4.12683. Structure annealed in 39 s, f = 12.8995. Structure annealed in 38 s, f = 5.21310. Structure annealed in 39 s, f = 6.28086. 100 structures finished in 87 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.32 7 0.0049 0.19 0 0.0020 0.01 6 9.9 0.29 0 0.5786 3.64 2 2.80 2 0.0043 0.29 0 0.0008 0.01 9 11.9 0.30 0 0.6187 4.10 3 3.14 8 0.0074 0.53 0 0.0030 0.02 8 11.0 0.32 0 0.5594 2.61 4 3.17 18 0.0084 0.30 0 0.0023 0.02 5 11.8 0.30 0 0.6218 3.30 5 3.18 10 0.0073 0.54 0 0.0015 0.01 8 12.0 0.29 0 0.6847 3.80 6 3.24 15 0.0068 0.31 0 0.0030 0.01 6 13.2 0.30 2 0.8216 6.10 7 3.28 7 0.0066 0.42 0 0.0013 0.01 7 13.4 0.30 0 0.6325 3.66 8 3.31 12 0.0093 0.52 0 0.0014 0.01 5 10.6 0.31 1 0.7389 6.51 9 3.34 7 0.0068 0.54 0 0.0014 0.01 6 12.1 0.35 1 0.8445 7.49 10 3.38 13 0.0079 0.47 0 0.0032 0.03 8 13.0 0.29 0 0.7383 4.74 11 3.47 20 0.0088 0.41 0 0.0017 0.01 7 12.7 0.29 0 0.6104 3.90 12 3.59 21 0.0076 0.27 0 0.0088 0.06 8 13.3 0.37 1 0.7494 6.35 13 3.69 15 0.0087 0.53 0 0.0043 0.03 7 13.2 0.28 0 0.7346 4.49 14 3.84 21 0.0091 0.39 0 0.0024 0.02 7 13.1 0.31 1 0.8458 5.50 15 3.95 21 0.0089 0.33 0 0.0070 0.04 11 13.9 0.29 0 0.6533 3.58 16 4.11 23 0.0087 0.34 0 0.0008 0.01 8 14.6 0.29 0 0.5676 3.85 17 4.13 21 0.0106 0.54 0 0.0018 0.01 8 11.9 0.31 1 0.7688 6.40 18 4.32 18 0.0110 0.56 0 0.0089 0.07 7 12.7 0.30 0 0.7323 3.77 19 4.37 28 0.0107 0.55 0 0.0061 0.04 7 14.3 0.30 1 0.7866 5.76 20 4.45 19 0.0114 0.61 0 0.0026 0.02 7 13.4 0.35 1 0.8806 7.40 Ave 3.55 15 0.0083 0.43 0 0.0032 0.02 7 12.6 0.31 0 0.7084 4.85 +/- 0.54 7 0.0018 0.12 0 0.0025 0.02 1 1.2 0.02 1 0.0969 1.42 Min 2.32 2 0.0043 0.19 0 0.0008 0.01 5 9.9 0.28 0 0.5594 2.61 Max 4.45 28 0.0114 0.61 0 0.0089 0.07 11 14.6 0.37 2 0.8806 7.49 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 135 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle6.upl" read, 3968 upper limits, 5736 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11335 of 23168 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11074 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2365 of 23168 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 162 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9468 of 23168 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9166 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 11393 upper limits added, 157/849 at lower/upper bound, average 4.44 A. 5820 duplicate distance restraints deleted. 1822 ambiguous distance restraints replaced by 2790 unambiguous ones. 2782 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3759 upper limits, 3759 assignments. Distance bounds: All : 3759 100.0% Intraresidue, |i-j|=0 : 779 20.7% Sequential, |i-j|=1 : 840 22.3% Short-range, |i-j|<=1 : 1619 43.1% Medium-range, 1<|i-j|<5: 958 25.5% Long-range, |i-j|>=5 : 1182 31.4% Limit -2.99 A : 115 3.1% Limit 3.00-3.99 A : 835 22.2% Limit 4.00-4.99 A : 1220 32.5% Limit 5.00-5.99 A : 900 23.9% Limit 6.00- A : 689 18.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Distance restraint file "cycle7.upl" read, 3759 upper limits, 3759 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 34 s, f = 2.52891. Structure annealed in 34 s, f = 3.40957. Structure annealed in 34 s, f = 8.72743. Structure annealed in 34 s, f = 8.99229. Structure annealed in 34 s, f = 2.76528. Structure annealed in 34 s, f = 8.61861. Structure annealed in 34 s, f = 7.12064. Structure annealed in 34 s, f = 15.9733. Structure annealed in 34 s, f = 10.0264. Structure annealed in 35 s, f = 7.06693. Structure annealed in 34 s, f = 2.71791. Structure annealed in 34 s, f = 4.17268. Structure annealed in 34 s, f = 3.10652. Structure annealed in 34 s, f = 5.81957. Structure annealed in 34 s, f = 10.1330. Structure annealed in 34 s, f = 3.06781. Structure annealed in 34 s, f = 6.98805. Structure annealed in 35 s, f = 12.2408. Structure annealed in 34 s, f = 8.35540. Structure annealed in 34 s, f = 3.96298. Structure annealed in 35 s, f = 12.0398. Structure annealed in 35 s, f = 3.63571. Structure annealed in 34 s, f = 7.93327. Structure annealed in 34 s, f = 11.0710. Structure annealed in 34 s, f = 2.70892. Structure annealed in 34 s, f = 8.15557. Structure annealed in 35 s, f = 5.67690. Structure annealed in 34 s, f = 8.01087. Structure annealed in 34 s, f = 14.9538. Structure annealed in 34 s, f = 12.4777. Structure annealed in 34 s, f = 4.71286. Structure annealed in 35 s, f = 9.52745. Structure annealed in 34 s, f = 13.6570. Structure annealed in 34 s, f = 10.3919. Structure annealed in 34 s, f = 3.11295. Structure annealed in 34 s, f = 7.06006. Structure annealed in 34 s, f = 5.72775. Structure annealed in 34 s, f = 5.69423. Structure annealed in 34 s, f = 4.31024. Structure annealed in 34 s, f = 7.14602. Structure annealed in 35 s, f = 13.0015. Structure annealed in 34 s, f = 3.16417. Structure annealed in 34 s, f = 8.35572. Structure annealed in 34 s, f = 9.95645. Structure annealed in 34 s, f = 3.98325. Structure annealed in 34 s, f = 14.4322. Structure annealed in 34 s, f = 5.99076. Structure annealed in 34 s, f = 3.20101. Structure annealed in 34 s, f = 4.32993. Structure annealed in 34 s, f = 12.2174. Structure annealed in 34 s, f = 4.22922. Structure annealed in 34 s, f = 7.18497. Structure annealed in 34 s, f = 6.21162. Structure annealed in 34 s, f = 2.65642. Structure annealed in 34 s, f = 4.11901. Structure annealed in 34 s, f = 6.66499. Structure annealed in 34 s, f = 6.23794. Structure annealed in 34 s, f = 3.79733. Structure annealed in 34 s, f = 12.9100. Structure annealed in 34 s, f = 4.09627. Structure annealed in 34 s, f = 7.78683. Structure annealed in 34 s, f = 11.9198. Structure annealed in 34 s, f = 3.54100. Structure annealed in 34 s, f = 2.79902. Structure annealed in 34 s, f = 7.58636. Structure annealed in 34 s, f = 3.74903. Structure annealed in 34 s, f = 4.03782. Structure annealed in 34 s, f = 9.16724. Structure annealed in 34 s, f = 7.12080. Structure annealed in 34 s, f = 6.63707. Structure annealed in 34 s, f = 12.9800. Structure annealed in 34 s, f = 3.35473. Structure annealed in 34 s, f = 6.82396. Structure annealed in 34 s, f = 2.64156. Structure annealed in 34 s, f = 7.62147. Structure annealed in 34 s, f = 8.52825. Structure annealed in 34 s, f = 9.65139. Structure annealed in 34 s, f = 11.1152. Structure annealed in 34 s, f = 3.34750. Structure annealed in 34 s, f = 3.77322. Structure annealed in 34 s, f = 10.0628. Structure annealed in 34 s, f = 4.28212. Structure annealed in 34 s, f = 7.59275. Structure annealed in 34 s, f = 4.00877. Structure annealed in 34 s, f = 7.17644. Structure annealed in 34 s, f = 2.68361. Structure annealed in 35 s, f = 10.3831. Structure annealed in 34 s, f = 4.80928. Structure annealed in 34 s, f = 11.5032. Structure annealed in 34 s, f = 2.95218. Structure annealed in 34 s, f = 2.16182. Structure annealed in 35 s, f = 8.93202. Structure annealed in 34 s, f = 7.37758. Structure annealed in 33 s, f = 4.05627. Structure annealed in 33 s, f = 5.79061. Structure annealed in 34 s, f = 11.7343. Structure annealed in 34 s, f = 7.98060. Structure annealed in 34 s, f = 8.63590. Structure annealed in 34 s, f = 10.3461. Structure annealed in 34 s, f = 4.23838. 100 structures finished in 75 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.16 7 0.0067 0.25 0 0.0006 0.01 7 8.9 0.29 0 0.4201 2.70 2 2.53 13 0.0088 0.31 0 0.0018 0.01 5 9.8 0.32 0 0.4741 2.55 3 2.64 9 0.0072 0.27 0 0.0016 0.01 7 9.9 0.32 0 0.4734 3.28 4 2.66 11 0.0083 0.26 0 0.0018 0.02 8 9.8 0.30 0 0.3991 3.31 5 2.68 17 0.0088 0.27 0 0.0016 0.01 6 10.2 0.31 0 0.5094 2.94 6 2.71 12 0.0096 0.46 0 0.0008 0.01 7 9.2 0.31 0 0.4421 2.90 7 2.72 8 0.0070 0.25 0 0.0029 0.02 7 10.6 0.37 0 0.4747 2.60 8 2.77 8 0.0066 0.25 0 0.0020 0.01 7 10.6 0.40 0 0.6285 4.47 9 2.80 8 0.0067 0.25 0 0.0027 0.02 7 10.8 0.38 0 0.5342 3.34 10 2.95 16 0.0112 0.50 0 0.0013 0.01 6 9.1 0.28 1 0.7054 7.44 11 3.07 17 0.0098 0.48 0 0.0026 0.02 7 11.2 0.30 0 0.5317 2.72 12 3.11 14 0.0093 0.35 0 0.0011 0.01 9 10.3 0.30 1 0.8291 7.33 13 3.11 26 0.0103 0.30 0 0.0015 0.01 7 10.9 0.29 0 0.6175 4.82 14 3.16 15 0.0111 0.45 0 0.0017 0.01 8 10.3 0.28 0 0.4836 3.27 15 3.20 19 0.0092 0.25 0 0.0019 0.02 7 11.5 0.37 1 0.7388 6.71 16 3.35 11 0.0078 0.36 0 0.0022 0.01 10 11.4 0.37 0 0.6804 4.76 17 3.35 20 0.0103 0.41 0 0.0000 0.00 8 11.9 0.31 0 0.5967 4.67 18 3.41 11 0.0076 0.24 0 0.0016 0.01 11 11.9 0.30 1 0.8736 6.75 19 3.54 12 0.0100 0.45 0 0.0029 0.02 10 11.3 0.31 0 0.6867 4.35 20 3.64 19 0.0126 0.46 0 0.0037 0.02 5 12.1 0.29 0 0.6840 3.48 Ave 2.98 14 0.0089 0.34 0 0.0018 0.01 7 10.6 0.32 0 0.5891 4.22 +/- 0.37 5 0.0017 0.09 0 0.0008 0.01 2 0.9 0.04 0 0.1329 1.59 Min 2.16 7 0.0066 0.24 0 0.0000 0.00 5 8.9 0.28 0 0.3991 2.55 Max 3.64 26 0.0126 0.50 0 0.0037 0.02 11 12.1 0.40 1 0.8736 7.44 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 128 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3759 upper limits, 3759 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 PRO HG2 HG3 0.5505 20 -------------------- as input 12 PRO HD2 HD3 0.5331 20 -------------------- as input 26 LEU HB2 HB3 0.3848 20 ******************** swapped 27 TYR HB2 HB3 0.3201 20 ******************** swapped 28 GLU HG2 HG3 2.3623 20 -------------------- as input 29 LEU HB2 HB3 1.0409 20 -------------------- as input 32 ASP HB2 HB3 0.3884 20 ******************** swapped 33 PRO HB2 HB3 1.1572 20 ******************** swapped 33 PRO HD2 HD3 0.7597 20 -------------------- as input 42 LEU HB2 HB3 0.2768 20 -------------------- as input 46 MET HB2 HB3 0.5291 20 ******************** swapped 46 MET HG2 HG3 2.3314 20 ******************** swapped 47 GLN HB2 HB3 1.0379 20 -------------------- as input 48 LYS HB2 HB3 4.9375 20 -------------------- as input 48 LYS HG2 HG3 0.9361 20 ******************** swapped 48 LYS HD2 HD3 3.0405 20 -------------------- as input 52 PRO HB2 HB3 2.1935 20 ******************** swapped 52 PRO HD2 HD3 0.2204 20 ******************** swapped 56 ILE HG12 HG13 0.7678 20 ******************** swapped 57 PRO HG2 HG3 0.3634 20 -------------------- as input 59 MET HG2 HG3 2.3515 20 -------------------- as input 64 LEU HB2 HB3 0.3197 20 -------------------- as input 65 ASP HB2 HB3 0.3921 20 ******************** swapped 66 LEU HB2 HB3 1.3166 20 -------------------- as input 66 LEU QD1 QD2 17.3827 20 ******************** swapped 67 PHE HB2 HB3 0.2802 20 -------------------- as input 68 MET HB2 HB3 1.8179 20 ******************** swapped 68 MET HG2 HG3 1.9265 20 -------------------- as input 69 LEU HB2 HB3 1.9481 20 -------------------- as input 70 TYR HB2 HB3 2.3015 20 ******************** swapped 72 LEU HB2 HB3 4.5958 20 -------------------- as input 75 GLU HB2 HB3 2.8456 20 -------------------- as input 75 GLU HG2 HG3 1.4078 20 ******************** swapped 76 LYS HB2 HB3 1.6741 20 ******************** swapped 76 LYS HG2 HG3 4.6034 20 -------------------- as input 76 LYS HD2 HD3 0.4728 20 ******************** swapped 77 GLY HA2 HA3 1.2745 20 -------------------- as input 78 GLY HA2 HA3 1.1143 20 -------------------- as input 79 LEU HB2 HB3 1.6367 20 -------------------- as input 81 GLU HB2 HB3 3.5315 20 -------------------- as input 81 GLU HG2 HG3 3.1670 20 -------------------- as input 83 ILE HG12 HG13 3.0500 20 -------------------- as input 84 ASN HB2 HB3 0.3932 20 ******************** swapped 85 LYS HB2 HB3 2.2899 20 -------------------- as input 85 LYS HG2 HG3 0.8468 20 -------------------- as input 86 LYS HB2 HB3 1.2097 20 ******************** swapped 86 LYS HG2 HG3 1.1410 20 ******************** swapped 86 LYS HD2 HD3 0.9156 20 ******************** swapped 87 LEU HB2 HB3 1.2160 20 ******************** swapped 88 TRP HB2 HB3 1.6557 20 -------------------- as input 90 GLU HB2 HB3 0.3166 20 -------------------- as input 90 GLU HG2 HG3 2.1029 20 -------------------- as input 91 ILE HG12 HG13 1.3390 20 -------------------- as input 93 LYS HB2 HB3 1.3127 20 ******************** swapped 93 LYS HG2 HG3 0.2340 20 -------------------- as input 94 GLY HA2 HA3 0.7394 20 -------------------- as input 95 LEU HB2 HB3 1.6843 20 -------------------- as input 96 ASN HB2 HB3 0.6578 20 -------------------- as input 96 ASN HD21 HD22 0.4757 20 ******************** swapped 97 LEU HB2 HB3 5.2930 20 -------------------- as input 98 PRO HB2 HB3 0.7305 20 -------------------- as input 98 PRO HG2 HG3 3.1612 20 -------------------- as input 98 PRO HD2 HD3 2.8142 20 ******************** swapped 100 SER HB2 HB3 0.7931 20 ******************** swapped 101 ILE HG12 HG13 1.6695 20 -------------------- as input 106 PHE HB2 HB3 0.2294 20 -------------------- as input 108 LEU HB2 HB3 0.7442 20 -------------------- as input 109 ARG HB2 HB3 1.4145 20 -------------------- as input 112 TYR HB2 HB3 0.4657 20 -------------------- as input 113 MET HB2 HB3 0.2257 20 ******************** swapped 113 MET HG2 HG3 0.6274 20 ******************** swapped 114 LYS HB2 HB3 1.0466 20 ******************** swapped 114 LYS HG2 HG3 0.2811 20 ******************** swapped 114 LYS HD2 HD3 1.3264 20 ******************** swapped 115 TYR HB2 HB3 1.2576 20 ******************** swapped 118 PRO HB2 HB3 0.3079 20 -------------------- as input 119 TYR HB2 HB3 1.0014 20 ******************** swapped 122 GLU HB2 HB3 1.7507 20 -------------------- as input 122 GLU HG2 HG3 0.2991 20 -------------------- as input 123 LYS HB2 HB3 0.2024 20 -------------------- as input 123 LYS HG2 HG3 0.4932 20 ******************** swapped 123 LYS HD2 HD3 0.2374 20 ******************** swapped 124 ARG HB2 HB3 0.3019 20 -------------------- as input 129 PRO HB2 HB3 1.1100 20 -------------------- as input 129 PRO HG2 HG3 0.2394 20 ******************** swapped 129 PRO HD2 HD3 0.3024 20 ******************** swapped 130 ASN HD21 HD22 0.3960 20 ******************** swapped 131 GLU HB2 HB3 2.5442 20 -------------------- as input 131 GLU HG2 HG3 1.3801 20 ******************** swapped 133 GLN HB2 HB3 1.7568 20 -------------------- as input 136 ILE HG12 HG13 1.6218 20 ******************** swapped 137 ASP HB2 HB3 1.5208 20 -------------------- as input 139 ASN HB2 HB3 2.3781 20 -------------------- as input 140 ARG HB2 HB3 4.1017 20 -------------------- as input 140 ARG HG2 HG3 1.0317 20 ******************** swapped 141 ARG HB2 HB3 1.5114 20 ******************** swapped 142 GLU HB2 HB3 0.2854 20 -------------------- as input 97 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 118 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 3818 Distance restraint file "final.upl" written, 3738 upper limits, 3738 assignments. Distance bounds: All : 3818 100.0% Intraresidue, |i-j|=0 : 790 20.7% Sequential, |i-j|=1 : 819 21.5% Short-range, |i-j|<=1 : 1609 42.1% Medium-range, 1<|i-j|<5: 1038 27.2% Long-range, |i-j|>=5 : 1171 30.7% Limit -2.99 A : 195 5.1% Limit 3.00-3.99 A : 887 23.2% Limit 4.00-4.99 A : 1263 33.1% Limit 5.00-5.99 A : 898 23.5% Limit 6.00- A : 575 15.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. 118 stereospecific assignments defined. Distance restraint file "final.upl" read, 3738 upper limits, 3738 assignments. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Angle restraint file "final.aco" read, 1398 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 34 s, f = 2.55310. Structure annealed in 34 s, f = 2.06724. Structure annealed in 35 s, f = 5.13625. Structure annealed in 34 s, f = 6.72177. Structure annealed in 34 s, f = 5.96833. Structure annealed in 35 s, f = 5.89089. Structure annealed in 34 s, f = 2.53250. Structure annealed in 36 s, f = 6.58962. Structure annealed in 35 s, f = 4.62133. Structure annealed in 35 s, f = 2.43433. Structure annealed in 35 s, f = 2.25401. Structure annealed in 36 s, f = 242.964. Structure annealed in 34 s, f = 4.82296. Structure annealed in 35 s, f = 3.11901. Structure annealed in 35 s, f = 4.91821. Structure annealed in 35 s, f = 5.65510. Structure annealed in 34 s, f = 3.05852. Structure annealed in 35 s, f = 8.50681. Structure annealed in 35 s, f = 3.42248. Structure annealed in 34 s, f = 6.68792. Structure annealed in 34 s, f = 2.31757. Structure annealed in 35 s, f = 5.54783. Structure annealed in 36 s, f = 240.075. Structure annealed in 35 s, f = 2.40253. Structure annealed in 35 s, f = 4.34571. Structure annealed in 35 s, f = 6.25999. Structure annealed in 35 s, f = 2.84542. Structure annealed in 35 s, f = 5.91706. Structure annealed in 34 s, f = 2.33958. Structure annealed in 35 s, f = 2.19312. Structure annealed in 34 s, f = 2.51761. Structure annealed in 34 s, f = 6.17733. Structure annealed in 35 s, f = 2.70371. Structure annealed in 35 s, f = 2.46040. Structure annealed in 35 s, f = 2.13942. Structure annealed in 34 s, f = 5.15125. Structure annealed in 34 s, f = 2.54244. Structure annealed in 35 s, f = 2.11641. Structure annealed in 35 s, f = 6.50628. Structure annealed in 35 s, f = 3.79101. Structure annealed in 35 s, f = 6.72808. Structure annealed in 35 s, f = 4.20182. Structure annealed in 35 s, f = 2.43999. Structure annealed in 34 s, f = 2.79232. Structure annealed in 35 s, f = 4.02586. Structure annealed in 35 s, f = 8.39835. Structure annealed in 35 s, f = 1.95830. Structure annealed in 35 s, f = 3.27872. Structure annealed in 35 s, f = 2.74071. Structure annealed in 35 s, f = 2.33335. Structure annealed in 35 s, f = 2.38109. Structure annealed in 34 s, f = 3.34778. Structure annealed in 35 s, f = 2.23312. Structure annealed in 34 s, f = 2.43147. Structure annealed in 35 s, f = 5.76348. Structure annealed in 35 s, f = 6.03144. Structure annealed in 34 s, f = 2.00514. Structure annealed in 34 s, f = 5.09724. Structure annealed in 34 s, f = 2.13435. Structure annealed in 35 s, f = 2.44166. Structure annealed in 35 s, f = 6.29167. Structure annealed in 35 s, f = 7.77568. Structure annealed in 34 s, f = 3.47956. Structure annealed in 34 s, f = 3.54469. Structure annealed in 35 s, f = 4.95210. Structure annealed in 34 s, f = 2.76208. Structure annealed in 34 s, f = 2.06905. Structure annealed in 34 s, f = 3.14273. Structure annealed in 34 s, f = 2.55338. Structure annealed in 34 s, f = 2.54395. Structure annealed in 34 s, f = 2.15036. Structure annealed in 34 s, f = 5.04298. Structure annealed in 34 s, f = 6.57874. Structure annealed in 34 s, f = 2.39661. Structure annealed in 34 s, f = 2.18254. Structure annealed in 34 s, f = 5.19731. Structure annealed in 34 s, f = 3.13107. Structure annealed in 34 s, f = 2.43480. Structure annealed in 35 s, f = 6.35383. Structure annealed in 35 s, f = 5.71205. Structure annealed in 34 s, f = 3.18449. Structure annealed in 35 s, f = 4.40729. Structure annealed in 34 s, f = 7.17218. Structure annealed in 35 s, f = 2.94533. Structure annealed in 35 s, f = 7.25088. Structure annealed in 34 s, f = 5.84532. Structure annealed in 34 s, f = 2.06514. Structure annealed in 34 s, f = 2.41325. Structure annealed in 34 s, f = 4.88196. Structure annealed in 34 s, f = 1.96854. Structure annealed in 35 s, f = 4.82439. Structure annealed in 34 s, f = 2.59629. Structure annealed in 34 s, f = 6.44435. Structure annealed in 34 s, f = 3.36640. Structure annealed in 34 s, f = 5.28829. Structure annealed in 34 s, f = 5.06026. Structure annealed in 35 s, f = 2.58332. Structure annealed in 34 s, f = 2.43007. Structure annealed in 35 s, f = 2.37687. Structure annealed in 34 s, f = 3.28676. 100 structures finished in 77 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.96 2 0.0046 0.25 0 0.0020 0.01 5 8.8 0.29 0 0.4543 2.86 2 1.97 5 0.0056 0.23 0 0.0016 0.01 5 8.6 0.32 0 0.4476 2.73 3 2.01 5 0.0058 0.25 0 0.0016 0.01 5 8.6 0.27 0 0.4824 3.05 4 2.07 10 0.0066 0.24 0 0.0010 0.01 5 8.7 0.27 0 0.5207 2.90 5 2.07 6 0.0055 0.25 0 0.0006 0.00 5 8.7 0.32 0 0.4422 2.42 6 2.07 4 0.0057 0.25 0 0.0027 0.02 5 8.9 0.30 0 0.5756 2.89 7 2.12 8 0.0069 0.27 0 0.0017 0.01 5 8.6 0.30 0 0.4246 2.25 8 2.13 6 0.0056 0.23 0 0.0016 0.01 6 9.0 0.27 0 0.5052 3.33 9 2.14 7 0.0061 0.25 0 0.0014 0.01 6 9.0 0.29 0 0.5358 3.59 10 2.15 7 0.0062 0.29 0 0.0014 0.01 5 9.1 0.29 0 0.4301 2.31 11 2.18 6 0.0061 0.26 0 0.0017 0.01 6 8.7 0.28 0 0.4295 2.51 12 2.19 8 0.0062 0.25 0 0.0019 0.01 5 9.6 0.29 0 0.4813 3.01 13 2.23 6 0.0060 0.24 0 0.0009 0.01 5 9.9 0.30 0 0.5026 2.80 14 2.25 11 0.0080 0.35 0 0.0018 0.02 4 9.4 0.29 0 0.5067 2.97 15 2.32 6 0.0059 0.25 0 0.0021 0.02 5 8.9 0.29 0 0.6027 4.25 16 2.33 10 0.0068 0.26 0 0.0015 0.01 6 9.1 0.28 0 0.4717 2.43 17 2.34 9 0.0065 0.26 0 0.0027 0.02 7 9.8 0.27 0 0.5731 3.23 18 2.38 7 0.0062 0.24 0 0.0012 0.01 5 10.4 0.28 0 0.4844 2.99 19 2.38 6 0.0069 0.24 0 0.0014 0.01 4 9.8 0.27 1 0.6748 5.72 20 2.40 5 0.0060 0.28 0 0.0029 0.02 7 9.6 0.32 1 0.6275 5.21 Ave 2.18 7 0.0062 0.26 0 0.0017 0.01 5 9.2 0.29 0 0.5087 3.17 +/- 0.14 2 0.0007 0.03 0 0.0006 0.00 1 0.5 0.02 0 0.0686 0.89 Min 1.96 2 0.0046 0.23 0 0.0006 0.00 4 8.6 0.27 0 0.4246 2.25 Max 2.40 11 0.0080 0.35 0 0.0029 0.02 7 10.4 0.32 1 0.6748 5.72 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 104 21 1 1 (MET 11) 2 106 20 1 0 3 98 28 1 0 4 104 22 1 0 5 100 26 1 0 6 103 23 1 0 7 105 21 1 0 8 101 25 1 0 9 100 26 1 0 10 103 23 1 0 11 101 25 1 0 12 103 23 1 0 13 103 23 1 0 14 101 25 1 0 15 98 28 1 0 16 102 23 1 1 (MET 11) 17 99 27 1 0 18 101 25 1 0 19 106 20 1 0 20 101 25 1 0 all 80.3% 18.9% 0.8% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 104 s Total computation time: 996 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University