Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 201.30 136 0.0904 1.59 0 0.0296 0.17 122 82.5 0.63 14 2.6241 14.46 2 203.65 144 0.0906 1.56 0 0.0381 0.19 110 86.5 0.59 17 2.7444 14.24 3 205.78 140 0.0907 1.57 0 0.0272 0.16 121 88.0 0.59 22 3.4053 19.86 4 205.94 153 0.0918 1.89 0 0.0246 0.19 108 82.6 0.67 10 2.2956 14.82 5 206.86 147 0.0914 1.58 0 0.0286 0.18 122 89.0 0.59 14 2.7715 16.65 6 207.14 144 0.0914 2.03 0 0.0211 0.15 115 87.2 0.68 18 3.2275 17.50 7 207.57 144 0.0913 1.57 0 0.0245 0.12 116 86.0 0.62 18 2.9479 16.55 8 207.66 141 0.0913 1.45 0 0.0305 0.19 129 88.6 0.71 13 2.7285 17.54 9 208.07 149 0.0912 1.58 0 0.0241 0.11 122 88.5 0.59 18 3.0682 19.32 10 208.32 144 0.0913 1.53 0 0.0257 0.13 130 88.2 0.59 16 2.9295 16.80 11 208.64 140 0.0922 2.07 2 0.0355 0.21 111 84.7 0.70 11 2.8858 17.10 12 208.83 151 0.0915 1.56 0 0.0309 0.19 132 90.4 0.60 15 2.7771 16.23 13 208.92 150 0.0911 1.57 2 0.0365 0.20 123 92.3 0.70 14 2.6572 12.74 14 209.20 145 0.0915 1.71 0 0.0269 0.17 125 87.8 0.66 17 2.7257 13.06 15 209.73 151 0.0922 1.54 0 0.0329 0.18 118 86.6 0.59 15 2.6989 14.51 16 209.80 150 0.0918 1.61 2 0.0382 0.24 126 88.2 0.58 16 2.7875 16.56 17 210.41 145 0.0925 2.01 0 0.0338 0.20 120 85.8 0.70 12 2.3471 12.88 18 210.70 148 0.0925 1.54 0 0.0281 0.13 114 86.6 0.60 15 2.7337 15.90 19 210.90 148 0.0923 1.63 4 0.0423 0.21 118 87.7 0.59 15 2.6625 13.07 20 211.08 147 0.0933 2.06 0 0.0261 0.16 108 81.0 0.64 12 2.5698 15.34 Ave 208.03 146 0.0916 1.68 1 0.0303 0.18 120 86.9 0.63 15 2.7794 15.76 +/- 2.41 4 0.0007 0.20 1 0.0055 0.03 7 2.6 0.04 3 0.2521 1.99 Min 201.30 136 0.0904 1.45 0 0.0211 0.11 108 81.0 0.58 10 2.2956 12.74 Max 211.08 153 0.0933 2.07 4 0.0423 0.24 132 92.3 0.71 22 3.4053 19.86 Cut 0.60 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PRO 12 - H ASP 13 3.79 14 0.56 0.71 ++ +++ * ++ ++ ++++ peak 6004 Upper HB3 HIS 14 - HD2 HIS 14 3.06 20 0.82 0.89 +++++++++++*++++++++ peak 139 Upper HB2 GLN 25 - QG2 VAL 63 3.31 6 0.42 1.18 + + * ++ + peak 9830 Upper HB3 GLN 25 - QG2 VAL 63 3.07 6 0.26 0.91 ++ + + + * peak 9829 Upper HG LEU 26 - QG1 VAL 63 3.57 19 0.74 0.94 +++++++*+++++++++ ++ peak 9870 Upper QD1 LEU 26 - QD2 LEU 29 3.30 15 0.65 0.80 +++ +++ ++ +++*+ ++ peak 8074 Upper QD1 LEU 26 - HA ASP 65 3.41 14 0.61 0.84 ++++* ++ ++ +++ ++ peak 10902 Upper QD2 LEU 26 - QE PHE 43 3.91 20 0.89 1.01 ++++++++++++++*+++++ peak 10881 Upper HA GLU 28 - QD2 LEU 29 4.50 13 0.63 0.78 +++ + + ++*+ ++++ peak 8058 Upper H ASP 32 - QE PHE 67 5.19 7 0.35 1.01 + + + ++ +* peak 10815 Upper HA ASP 32 - HB2 PRO 33 4.08 20 0.76 0.78 +++++++++++*++++++++ peak 10799 Upper H ARG 35 - HB3 LYS 36 5.00 19 0.92 1.08 +++++*+++++ ++++++++ peak 10784 Upper H LYS 36 - HB2 GLU 37 3.96 12 0.66 1.09 +++ + +++ + *+++ peak 11711 Upper HA LYS 36 - HE2 LYS 36 4.93 10 0.62 0.90 ++ ++++ *+ + + peak 739 Upper QD PHE 38 - QG2 VAL 71 3.70 20 0.98 1.05 +++++++++++++++++*++ peak 8525 Upper QD2 LEU 39 - QD1 LEU 42 3.75 18 0.68 0.85 +++* +++++ +++++++++ peak 11439 Upper HA ASP 40 - HZ PHE 43 4.64 10 0.61 0.81 + ++ ++ + + + + * peak 8138 Upper QD2 LEU 42 - HB3 LEU 116 3.65 16 0.73 0.87 ++++ ++ ++++++++* + peak 8156 Upper QE MET 46 - HE3 LYS 114 4.75 9 0.57 0.83 + + *+ ++ +++ peak 10697 Upper HB2 GLN 47 - HB3 LYS 48 5.23 10 0.66 1.07 + ++ + *++++ + peak 10474 Upper HB3 GLN 47 - HB3 LYS 48 4.60 13 0.67 0.96 + ++ ++ +++++++ * peak 11664 Upper HG2 GLN 47 - HG3 LYS 48 4.14 6 0.37 0.97 ++ + + *+ peak 10304 HG3 GLN 47 - HG3 LYS 48 Upper HA2 GLY 50 - HB THR 51 4.22 10 0.53 0.65 * ++ + +++++ + peak 10652 Upper QG2 ILE 56 - HB ILE 58 5.08 8 0.51 0.97 + + ++ + * ++ peak 8271 Upper HA ILE 58 - QB ALA 60 5.37 20 0.80 0.87 +++++++++++++++++*++ peak 10418 Upper QG2 ILE 58 - HA ALA 60 4.64 6 0.54 0.76 + * +++ + peak 8318 Upper HG2 MET 59 - QD2 LEU 64 4.07 7 0.33 0.96 ++ + +* + + peak 8374 Upper QB ALA 60 - HA LYS 61 4.20 20 0.83 0.85 +++++++++++++*++++++ peak 10527 Upper HB2 GLN 62 - QG1 VAL 63 4.25 6 0.58 0.68 + + +*+ + peak 8342 Upper QG1 VAL 63 - HA LEU 64 4.26 19 0.80 0.95 +++*++++++++ +++++++ peak 9875 Upper QG2 VAL 63 - HG LEU 64 3.50 9 0.58 0.91 +++ ++ +* ++ peak 8353 Upper HA LEU 64 - QD2 LEU 95 4.63 13 0.65 0.87 ++++ + ++ ++* +++ peak 9838 Upper H PHE 67 - HB3 MET 68 4.22 18 0.66 0.75 ++++*+++ ++++++ ++++ peak 11234 Upper H PHE 67 - QD2 LEU 95 4.78 20 0.72 0.85 +++++++++++++++++++* peak 11231 Upper HB2 MET 68 - QD1 LEU 69 3.39 20 0.69 0.77 +++*++++++++++++++++ peak 9893 Upper HG3 MET 68 - QD1 LEU 69 5.06 13 0.65 0.76 ++ + ++ ++++ +*+ + peak 9914 Upper QE MET 68 - QD1 LEU 95 3.78 20 1.24 1.32 ++++++++++++++++++*+ peak 9072 Upper QD1 LEU 69 - HB VAL 73 4.37 20 0.73 0.82 +++++++++++++*++++++ peak 9892 Upper QD1 LEU 69 - HA TYR 112 4.40 20 0.90 1.14 ++*+++++++++++++++++ peak 10993 Upper HB2 TYR 70 - HA VAL 71 3.48 15 0.72 0.85 +++ *++++++ ++ +++ peak 8501 Upper H VAL 71 - HB3 LEU 72 3.84 20 0.75 0.78 ++++++++++++++*+++++ peak 8495 Upper HB VAL 71 - HB2 LEU 72 4.78 20 0.71 0.77 ++++++++++++++++*+++ peak 8262 Upper QG1 VAL 71 - HB3 LEU 72 3.67 20 0.72 0.78 +++++*++++++++++++++ peak 9901 Upper QG2 VAL 71 - H THR 74 4.65 20 0.77 0.81 ++++++++++++*+++++++ peak 8602 Upper QG2 VAL 71 - HG3 GLU 75 5.30 20 1.01 1.07 ++++++++++++++++++*+ peak 9971 Upper QD1 LEU 72 - HA GLU 75 4.48 20 0.91 1.02 +++++++++++++++++++* peak 9968 Upper QD1 LEU 72 - H LYS 76 3.85 8 0.58 0.76 + + ++ ++ +* peak 8648 Upper HA VAL 73 - QG2 THR 74 3.95 20 0.91 0.96 ++++++++++++++++++*+ peak 9956 Upper HA VAL 73 - HB2 LYS 76 4.35 6 0.54 0.74 ++ ++* + peak 2164 Upper QG1 VAL 73 - HG2 LYS 76 4.30 17 0.75 0.98 ++++++++++*+ + ++++ peak 8589 Upper QG2 VAL 73 - HA3 GLY 78 4.64 16 0.68 0.78 ++ +++++ ++ +*++++ + peak 8574 Upper QG2 THR 74 - H GLU 75 3.35 8 0.59 0.63 + + + ++* + + peak 6793 Upper H GLU 75 - HB3 GLU 75 2.91 20 0.64 0.65 +++++++++++++*++++++ peak 6796 Upper HA GLU 75 - HG3 GLU 75 3.07 20 1.05 1.12 +++++++++++*++++++++ peak 2232 Upper HB3 GLU 75 - H LYS 76 3.47 20 0.66 0.72 +++++*++++++++++++++ peak 6808 Upper HB3 GLU 75 - HG2 LYS 76 4.37 19 0.77 0.92 ++++++++++*++ ++++++ peak 8636 Upper HD3 LYS 76 - QD1 LEU 87 3.34 8 0.28 0.67 +++ + ++ *+ peak 8665 HD3 LYS 76 - QD2 LEU 87 Upper HA2 GLY 77 - HG3 GLU 81 4.19 20 0.90 1.00 +++*++++++++++++++++ peak 8771 Upper H GLY 78 - HG LEU 126 5.31 9 0.58 0.75 + +++* ++ ++ peak 8698 Upper HA3 GLY 78 - QG2 VAL 80 5.29 6 0.52 0.68 + + +* + + peak 8762 Upper H LEU 79 - QD TYR 117 5.07 20 0.99 1.26 +++++++++++++++++*++ peak 9929 Upper HG LEU 79 - QG1 VAL 80 4.42 10 0.57 0.76 + ++ + ++*+ ++ peak 8760 Upper QD1 LEU 79 - H VAL 82 3.66 20 0.91 1.02 ++*+++++++++++++++++ peak 8792 Upper QD1 LEU 79 - H TYR 112 4.01 16 0.73 1.02 ++ + +++ ++ ++*+++++ peak 9298 Upper QD1 LEU 79 - QD TYR 117 4.66 6 0.48 0.77 + * + + ++ peak 11416 Upper QD2 LEU 79 - H TYR 117 4.51 6 0.45 0.85 ++ + + *+ peak 10300 Upper HA VAL 80 - HA ILE 83 4.88 8 0.58 0.69 + +* ++ + + + peak 10035 Upper QG1 VAL 80 - HG2 GLU 81 5.27 20 1.08 1.16 *+++++++++++++++++++ peak 9968 Upper QG2 VAL 80 - HB2 GLU 131 3.83 6 0.40 0.65 *+++ ++ peak 8752 Upper H GLU 81 - HG2 GLU 81 3.71 20 0.86 0.91 +++++*++++++++++++++ peak 2455 Upper HB3 GLU 81 - HB3 LEU 87 6.80 15 0.78 1.11 +++ + +++* +++++ ++ peak 10730 Upper HG3 GLU 81 - QG2 VAL 82 4.86 8 0.60 0.70 + ++ + + + * + peak 8790 Upper HB VAL 82 - H LEU 87 3.73 20 1.31 1.47 +++++++++++++++*++++ peak 6994 Upper HB VAL 82 - H TRP 88 4.27 20 1.03 1.20 ++++++++++++++++++*+ peak 11674 Upper QG1 VAL 82 - HB3 LEU 87 3.45 15 0.96 1.28 +++ + ++++ *++++ ++ peak 8808 Upper QG1 VAL 82 - HG2 ARG 109 4.20 16 0.73 1.27 ++ ++* +++ ++ ++++++ peak 8807 Upper QG2 VAL 82 - HB2 LEU 87 4.31 7 0.46 0.75 + + + *+ ++ peak 8880 Upper QG2 VAL 82 - HB3 LEU 87 3.75 15 0.87 1.20 +++ + ++++ *++++ ++ peak 11009 Upper H ILE 83 - QD1 ILE 136 4.89 18 0.68 0.83 +++++ ++++*++ ++++++ peak 10454 Upper QG2 ILE 83 - HB2 ARG 109 3.50 18 0.87 1.27 + +++ ++++*+++++++++ peak 10660 Upper QG2 ILE 83 - HA ASN 139 4.52 8 0.58 0.67 ++ +*+ + + + peak 10363 Upper QD1 ILE 83 - H ASN 84 3.77 11 0.64 0.84 * ++ +++ ++ + ++ peak 6928 Upper HA LYS 85 - HB3 LYS 86 5.18 9 0.50 0.63 +++ + + + * ++ peak 8861 Upper HA LYS 85 - QD2 LEU 87 3.80 15 0.96 1.71 +++ + ++++ ++*++ ++ peak 8860 Upper H LYS 86 - HB2 LEU 87 4.27 17 0.71 1.04 ++ *++++++++++ +++ + peak 11672 Upper HB2 LYS 86 - HD2 LYS 86 2.98 19 0.75 0.82 +++++++++++++ +*++++ peak 2727 Upper H LEU 87 - HG LEU 87 3.27 14 0.46 0.66 ++* + ++++ ++ ++ ++ peak 7003 Upper HA LEU 87 - QD2 LEU 87 2.59 15 0.47 0.65 ++* + ++++ +++++ ++ peak 2802 Upper QD2 LEU 87 - HA GLU 90 5.30 6 0.58 0.67 * + + + + + peak 10074 Upper HA TRP 88 - QG2 ILE 91 3.75 13 0.56 0.69 +++ + ++ + ++ ++ +* peak 8976 Upper HH2 TRP 88 - HD3 ARG 109 5.88 6 0.39 0.71 + + *+ + + peak 10739 Upper HA ARG 89 - HB THR 92 3.94 7 0.61 0.83 * + + + + + + peak 2999 Upper H ILE 91 - QD1 LEU 108 3.57 7 0.59 0.75 + + ++ +* + peak 9913 Upper HG12 ILE 91 - QG2 THR 92 3.67 20 0.93 1.12 +++*++++++++++++++++ peak 10100 Upper HG13 ILE 91 - H THR 92 3.94 17 0.64 0.72 ++*+++ ++++ +++++++ peak 7072 Upper H THR 92 - HB2 LYS 93 4.58 20 0.76 0.88 *+++++++++++++++++++ peak 10092 Upper HA THR 92 - HA LEU 95 4.69 20 0.86 0.94 +++++++*++++++++++++ peak 9061 Upper QG2 THR 92 - H GLY 94 4.81 20 0.68 0.77 *+++++++++++++++++++ peak 10087 Upper QG2 THR 92 - H LEU 97 3.69 18 0.81 0.94 *+++++ ++ ++++++++++ peak 11420 Upper QG2 THR 92 - HA LEU 97 4.15 18 0.80 0.93 ++++++ ++ +++*++++++ peak 9033 Upper QG2 THR 92 - HB THR 107 3.91 20 1.00 1.22 +++++++++++++*++++++ peak 10085 Upper H LYS 93 - HG2 LYS 93 3.42 19 0.82 0.95 ++*++++++++++++++++ peak 7090 Upper H LYS 93 - HG3 LYS 93 3.65 20 1.01 1.02 +++++++++++++++++++* peak 3056 Upper H LYS 93 - QD2 LEU 95 4.23 17 0.65 0.77 ++++++++ +++ ++++ +* peak 9035 Upper HA LYS 93 - QD2 LEU 97 4.76 20 0.76 0.89 +++++++++++*++++++++ peak 9122 Upper HA3 GLY 94 - H ASN 96 4.13 20 0.82 0.95 +++++++*++++++++++++ peak 9087 Upper QD1 LEU 95 - HA ASN 96 4.41 20 1.57 1.63 ++++++++++++++++++*+ peak 9083 Upper QD2 LEU 95 - HB2 ASN 96 5.43 15 0.61 0.69 ++++++ +++++++ +* peak 10121 Upper QD2 LEU 95 - H LEU 97 4.09 20 0.70 0.76 ++++++++++++++++++*+ peak 11419 Upper HB2 ASN 96 - H LEU 97 3.54 19 0.77 0.86 +++++++ +++++*++++++ peak 3180 Upper HB3 ASN 96 - HD21 ASN 96 3.25 18 0.77 0.83 +++++ +++++*+++++ ++ peak 7140 Upper H LEU 97 - HD3 PRO 98 4.14 20 0.82 0.89 +*++++++++++++++++++ peak 9100 Upper HA LEU 97 - HB ILE 101 5.39 13 0.65 0.95 *++ ++ ++ + ++ +++ peak 10184 HA PRO 98 - HB ILE 101 Upper QD1 LEU 97 - HD3 PRO 98 4.40 6 0.59 1.12 + + + ++ * peak 9115 Upper QD1 LEU 97 - HB ILE 101 4.03 6 0.40 1.14 + + + *+ + peak 10132 Upper QD2 LEU 97 - HD3 PRO 98 3.24 6 0.54 0.91 + + + ++ * peak 9137 Upper HA PRO 98 - HA THR 99 4.22 14 0.74 0.98 +*++++ ++ + ++ +++ peak 9158 Upper HG2 PRO 98 - QG2 ILE 101 3.55 20 0.93 1.13 +++++++++++++*++++++ peak 10535 Upper HA THR 99 - QG2 THR 99 2.53 20 0.65 0.67 +++++++++++*++++++++ peak 3301 Upper HA SER 100 - QD1 ILE 101 4.51 12 0.73 1.12 ++ *+++ + +++ + + peak 9162 Upper HA THR 102 - HA SER 103 3.92 16 0.59 0.65 +++ *+++ ++++ +++++ peak 10186 Upper HA ALA 105 - QD2 LEU 108 4.09 10 0.55 0.70 ++ ++ ++ +* + + peak 9263 Upper HA THR 107 - QG2 THR 110 3.62 15 0.74 1.05 ++++ + + ++++++* ++ peak 10177 Upper HG2 ARG 109 - QE MET 113 3.28 6 0.36 0.79 * + + + + + peak 9336 HG3 ARG 109 - QE MET 113 Upper HD2 ARG 109 - H LYS 114 6.80 9 0.50 0.88 + +* ++++ + + peak 10738 Upper QG2 THR 110 - QE MET 113 3.14 13 0.68 1.00 ++ +++ ++ * +++++ peak 9333 Upper HB2 TYR 112 - HB2 TYR 115 6.80 15 0.82 1.22 ++++ ++ +++++++* + peak 10727 Upper HA MET 113 - QE MET 113 3.23 20 0.90 1.15 +++++*++++++++++++++ peak 3723 Upper QE MET 113 - H LYS 114 3.88 8 0.52 1.05 * + +++ + + + peak 3729 Upper QE MET 113 - QG2 ILE 136 3.01 8 0.53 0.95 + * + + ++ ++ peak 9332 Upper H LYS 114 - HD3 LYS 114 4.06 15 0.68 1.06 ++++ +*++++ ++ ++ + peak 7409 Upper HA LYS 114 - HD2 LYS 114 3.98 9 0.57 1.06 +++ ++* + + + peak 3736 Upper HA LYS 114 - HD3 LYS 114 3.84 14 0.78 1.15 +++*++ ++++ + +++ peak 3737 Upper HA LYS 114 - HE2 LYS 114 3.93 8 0.45 0.92 + ++ +++ +* peak 3738 Upper HB3 TYR 115 - H TYR 117 4.71 11 0.51 0.91 * + + ++++++ ++ peak 9386 Upper HG LEU 116 - QD TYR 117 6.80 19 0.98 1.21 +++++ ++++++++*+++++ peak 10720 Upper QD2 LEU 116 - H TYR 119 4.51 8 0.58 0.81 + + + +++ *+ peak 9419 Upper QE TYR 117 - HG3 PRO 129 4.71 17 0.72 1.02 ++++++++++*+ +++++ peak 9532 Upper H ASN 128 - HB2 GLU 131 3.75 15 0.76 1.10 ++ +++ ++ ++++*+++ peak 9500 Upper HB2 ASN 128 - HD22 ASN 128 3.12 17 0.73 0.84 ++* ++++++ ++++++++ peak 7612 Upper HA ASN 130 - H ALA 134 4.57 16 0.67 0.81 ++ ++++ *+ ++++++++ peak 7710 Upper HB2 ASN 130 - HB2 GLU 131 4.73 10 0.70 1.23 ++* + +++ + + + peak 9541 Upper H GLU 131 - HG2 GLU 131 3.40 8 0.63 1.25 +++ +++ * + peak 7652 Upper H GLU 131 - H GLN 133 4.05 20 0.72 0.80 +++++++++++++++++*++ peak 7655 Upper HG3 GLU 131 - QB ALA 134 3.60 16 1.16 1.53 ++ ++++ +* ++++++++ peak 9640 Upper H LEU 132 - HG LEU 132 3.67 13 0.63 0.73 ++ + ++ ++ + ++*++ peak 7668 Upper H LEU 132 - QD1 LEU 132 3.55 18 0.65 0.76 +++++++++++*++ + +++ peak 7670 Upper H LEU 132 - QD2 LEU 132 3.43 19 0.74 0.82 +++++++++++ ++*+++++ peak 7669 Upper HB2 LEU 132 - QB ALA 135 3.52 20 1.13 1.25 +++++++++++++++++*++ peak 9626 Upper HG LEU 132 - HG3 GLN 133 4.75 7 0.36 1.03 + *+ + + + + peak 10312 Upper QD1 LEU 132 - HG3 GLN 133 5.16 7 0.66 1.17 + ++ * + + + peak 10309 Upper QD1 LEU 132 - QG2 ILE 136 3.62 20 0.96 1.06 ++++++++++++++++*+++ peak 9683 Upper H GLN 133 - HA ALA 134 4.52 20 0.89 0.95 ++*+++++++++++++++++ peak 10447 Upper HA GLN 133 - QB ALA 134 4.36 20 0.64 0.65 +++*++++++++++++++++ peak 11045 Upper HG2 GLN 133 - HA ALA 134 4.52 7 0.39 0.65 ++ ++ + + * peak 9648 HG3 GLN 133 - HA ALA 134 Upper QB ALA 134 - HB2 ASP 137 3.93 20 0.93 1.07 +++++++++++++++++++* peak 10323 Upper QB ALA 134 - HB3 ASP 137 3.62 20 0.71 0.77 ++++*+++++++++++++++ peak 9641 Upper HA ALA 135 - H ASP 137 3.89 20 0.66 0.69 +++++++++++++++++++* peak 7758 Upper H ILE 136 - HG13 ILE 136 3.15 20 0.74 0.78 +++++++++*++++++++++ peak 7750 Upper QG2 ILE 136 - QD1 ILE 136 2.50 20 0.64 0.67 ++++++++++*+++++++++ peak 4617 Upper QG2 ILE 136 - H SER 138 4.00 20 0.81 0.87 ++++++++*+++++++++++ peak 9702 Upper HG13 ILE 136 - H ASP 137 4.43 20 0.68 0.72 +++++++++*++++++++++ peak 4634 Upper QD1 ILE 136 - HA ASP 137 4.99 19 0.64 0.69 ++++++++ *++++++++++ peak 10326 Upper H ASP 137 - HA SER 138 4.59 20 0.67 0.71 +++++++*++++++++++++ peak 10480 Upper HA ASP 137 - HA ARG 140 4.11 20 1.09 1.29 +++++++++++++++++++* peak 10369 Upper HB2 ASP 137 - HA SER 138 4.91 19 0.63 0.71 ++++++++++++++*++++ peak 9716 Upper HA SER 138 - HB2 ARG 141 3.86 13 0.56 0.86 ++ + +++ +++ + ++* peak 10344 Upper HA ASN 139 - HB2 ARG 140 5.07 20 0.76 0.81 +++++++++++++++++++* peak 10374 Upper H ARG 140 - HB3 ARG 140 2.88 20 0.72 0.74 +++++++*++++++++++++ peak 7825 Upper HA GLU 142 - HA2 GLY 143 3.68 20 0.70 0.83 +++++++*++++++++++++ peak 10518 VdW HA MET 11 - CD PRO 12 2.60 16 0.23 0.30 +*++ +++++ + ++ ++++ VdW CA LEU 26 - CD2 LEU 26 3.00 17 0.22 0.26 ++++ ++*+ +++++++++ VdW HA LEU 26 - CD2 LEU 26 2.60 19 0.31 0.39 ++++++*+ +++++++++++ VdW HA LEU 26 - CD2 LEU 29 2.60 17 0.29 0.36 +++++++* ++++++ ++ + VdW O LEU 26 - HG LEU 29 2.30 17 0.26 0.43 + ++++++++*++ + ++++ VdW O LEU 26 - CD1 LEU 39 2.90 13 0.20 0.33 + ++++ +*+ + ++++ VdW CD1 LEU 29 - HB3 ASP 65 2.60 13 0.20 0.34 ++ +++ +++*+ ++ + VdW CD1 LEU 29 - HB3 PHE 67 2.60 12 0.17 0.30 ++++ + +++++ * + VdW C ASP 32 - H LYS 34 2.45 9 0.19 0.37 +* ++ + + ++ + VdW N LYS 34 - CG LYS 34 2.85 8 0.20 0.20 + + + +++ +* VdW N LYS 34 - HG2 LYS 34 2.45 20 0.40 0.43 +*++++++++++++++++++ VdW HA ARG 35 - CD1 PHE 67 2.60 10 0.15 0.40 +*+ ++++ + + + VdW HA ARG 35 - CD2 PHE 67 2.60 7 0.11 0.32 + +* ++ + + VdW HG2 LYS 36 - C LYS 36 2.50 10 0.19 0.36 +++ + +++ + * + VdW CD1 PHE 38 - C PHE 38 3.10 9 0.14 0.35 + + ++ + ++ *+ VdW HD1 PHE 38 - N LEU 39 2.45 6 0.10 0.26 + + + * ++ VdW CE1 PHE 38 - HA PHE 67 2.60 9 0.15 0.41 + + ++ + +* ++ VdW HZ PHE 38 - CB TYR 70 2.60 12 0.21 0.29 +++++ ++ ++ ++ * VdW CE2 PHE 38 - HA PHE 67 2.60 11 0.16 0.33 + + ++*+++ + + + VdW CD2 PHE 38 - C PHE 38 3.10 11 0.16 0.35 + + +++*++ + + + VdW O PHE 43 - HB3 GLN 47 2.30 7 0.19 0.27 ++ * + ++ + VdW CG PHE 45 - C PHE 45 2.90 7 0.18 0.23 + ++ +*+ + VdW HB2 MET 46 - CG2 THR 51 2.60 8 0.15 0.33 +* + + + ++ + VdW SD MET 46 - CG2 VAL 53 3.40 12 0.21 0.30 + ++ + +++++ +*+ VdW CE MET 46 - HA TYR 115 2.60 19 0.29 0.33 ++*+ +++++++++++++++ VdW HE1 MET 46 - O THR 51 2.30 6 0.10 0.34 + + + + +* VdW HE3 MET 46 - O THR 51 2.30 7 0.10 0.34 + * +++ ++ VdW CG GLN 47 - C GLN 47 2.90 14 0.20 0.24 + +++++ *++++ +++ VdW N ARG 49 - HG2 ARG 49 2.45 11 0.18 0.42 + *+ + ++++++ + VdW H ARG 49 - CG ARG 49 2.55 9 0.17 0.38 + *+ + + +++ + VdW H ARG 49 - HG2 ARG 49 1.95 10 0.19 0.68 + *+ + +++++ + VdW CG ARG 49 - C ARG 49 2.90 9 0.10 0.24 *+ ++ + + ++ + VdW HG2 ARG 49 - CG2 THR 51 2.60 9 0.11 0.27 ++ ++ + + +* + VdW CG1 VAL 53 - C VAL 53 2.90 13 0.17 0.28 + ++ +++ +++++ + * VdW HA ILE 56 - CD PRO 57 2.60 20 0.25 0.27 ++++*+++++++++++++++ VdW CG2 ILE 56 - CD1 ILE 56 3.00 6 0.12 0.23 + + * + + + VdW N MET 59 - HG2 MET 59 2.45 6 0.09 0.44 * + +++ + VdW N VAL 63 - CG1 VAL 63 2.85 11 0.20 0.23 + *+ + ++ + ++ ++ VdW H VAL 63 - CG1 VAL 63 2.55 20 0.34 0.42 +++++++++++*++++++++ VdW CG2 VAL 63 - C VAL 63 2.90 20 0.29 0.32 +++*++++++++++++++++ VdW O LEU 66 - CD1 LEU 116 2.90 6 0.12 0.25 + + + + * + VdW CB MET 68 - CD2 LEU 95 3.20 12 0.20 0.24 ++++++ * + + ++ + VdW HB3 MET 68 - HD22 LEU 95 2.00 7 0.09 0.25 +* + ++ + + VdW CE MET 68 - CD2 LEU 72 3.20 20 0.34 0.39 ++++++++++++++++++*+ VdW HB3 LEU 69 - CD1 LEU 116 2.60 13 0.19 0.28 +++ + +++*++ + + + VdW HA TYR 70 - HE1 TYR 112 2.00 8 0.12 0.30 ++++ +*+ + VdW HA TYR 70 - HE2 TYR 112 2.00 7 0.10 0.29 +++ + *++ VdW O TYR 70 - CG2 THR 74 2.90 18 0.30 0.41 +++ ++++*+++++++ +++ VdW CA LEU 72 - HG2 GLU 75 2.60 7 0.14 0.29 + + ++ + + * VdW HA LEU 72 - CD1 LEU 72 2.60 9 0.17 0.24 ++* ++ ++ ++ VdW HA LEU 72 - HG2 GLU 75 2.00 20 0.46 0.53 +++++++++++++++++++* VdW CB LEU 72 - HA ILE 91 2.60 8 0.15 0.24 +++ ++ * + + VdW HB3 LEU 72 - CD1 ILE 91 2.60 19 0.25 0.37 +++ +++++++++*++++++ VdW O LEU 72 - HG2 LYS 76 2.30 17 0.32 0.45 +++* + ++ ++++++++++ VdW HG3 GLU 75 - C GLU 75 2.50 11 0.22 0.33 *+ + +++ + ++++ VdW HG3 GLU 75 - N LYS 76 2.45 17 0.27 0.32 +++ *+++++ +++++ +++ VdW HB3 LYS 76 - CD1 LEU 87 2.60 7 0.21 0.47 + * + + + + + VdW HA3 GLY 77 - CG GLU 81 2.60 6 0.18 0.25 + + + *+ + VdW CD2 LEU 79 - CG MET 113 3.20 6 0.11 0.30 + + + + + * VdW CD2 LEU 79 - HG3 MET 113 2.60 6 0.12 0.34 + *++ + + VdW CG2 VAL 80 - HA LEU 132 2.60 20 0.29 0.35 +++++++++++++*++++++ VdW O GLU 81 - CG LYS 85 2.90 6 0.18 0.28 + * + ++ + VdW O GLU 81 - HG3 LYS 85 2.30 9 0.18 0.24 ++ *+++ ++ + VdW HA VAL 82 - CD2 LEU 87 2.60 15 0.27 0.38 +++ + +*++ +++++ ++ VdW CG1 VAL 82 - CD2 LEU 87 3.20 15 0.21 0.38 +++ + ++++ ++*++ ++ VdW CG1 VAL 82 - CD2 TRP 88 3.20 14 0.20 0.32 +++ * ++++ ++ ++ ++ VdW HG11 VAL 82 - CD2 LEU 87 2.60 6 0.11 0.46 +* + + + + VdW HG12 VAL 82 - CD2 LEU 87 2.60 6 0.12 0.42 * ++ + ++ VdW CG2 VAL 82 - CD2 LEU 87 3.20 10 0.15 0.22 +++ + + * ++ + + VdW CG2 VAL 82 - HD22 LEU 87 2.60 7 0.18 0.57 + ++ + * + + VdW O VAL 82 - N LYS 86 2.75 17 0.30 0.38 ++ *++++ ++++++++++ VdW HG12 ILE 83 - CG ARG 109 2.60 6 0.16 0.45 +* ++ ++ VdW CD1 ILE 83 - CD1 LEU 132 3.20 12 0.20 0.32 +*+ + ++ ++++++ VdW H LYS 85 - CG LYS 85 2.55 10 0.19 0.30 ++ + * + ++ ++ + VdW C LYS 85 - HG2 LYS 86 2.50 10 0.15 0.26 +++ + + + + * ++ VdW N LYS 86 - HG2 LYS 86 2.45 10 0.17 0.30 ++ + + + ++ ++ * VdW N LEU 87 - HD21 LEU 87 2.45 7 0.10 0.31 + ++ + + + * VdW H LEU 87 - HD21 LEU 87 1.95 7 0.18 0.58 + +* + + + + VdW CA LEU 87 - CD2 LEU 87 3.00 15 0.18 0.25 +++ + *+++ +++++ ++ VdW CD2 LEU 87 - C LEU 87 3.10 15 0.31 0.44 +++ + *+++ +++++ ++ VdW HD23 LEU 87 - C LEU 87 2.50 7 0.16 0.50 + ++ + * + + VdW CZ2 TRP 88 - HA ARG 109 2.60 20 0.35 0.49 ++++++++*+++++++++++ VdW HZ2 TRP 88 - HA ARG 109 2.00 18 0.29 0.56 ++++ +++*+ +++++++++ VdW H ILE 91 - CG1 ILE 91 2.55 13 0.20 0.22 +++ + ++++ +* ++ + VdW H ILE 91 - HG12 ILE 91 1.95 20 0.23 0.30 +++++++++++++*++++++ VdW O ILE 91 - CD2 LEU 95 2.90 9 0.20 0.27 +++ + +* ++ + VdW CB THR 92 - HB2 LEU 97 2.60 8 0.18 0.24 ++ ++*+ + + VdW HB THR 92 - CB LEU 97 2.60 13 0.23 0.34 ++++++ * + ++ +++ VdW HB THR 92 - HB2 LEU 97 2.00 20 0.59 0.71 +++++++*++++++++++++ VdW O LEU 95 - CB ASN 96 2.90 20 0.58 0.60 +++++++++++*++++++++ VdW O LEU 95 - HB2 ASN 96 2.30 20 0.39 0.47 +++++*++++++++++++++ VdW N LEU 97 - CD2 LEU 97 3.05 13 0.22 0.30 + ++++ + + +*+ +++ VdW HA LEU 97 - CD PRO 98 2.60 6 0.16 0.27 + * + ++ + VdW HD2 PRO 98 - CD1 ILE 101 2.60 16 0.32 0.47 ++++++ +* ++++ ++++ VdW C PRO 98 - N SER 100 2.95 6 0.20 0.31 + + * ++ + VdW C PRO 98 - H SER 100 2.45 16 0.29 0.52 +++++ * ++++ +++ +++ VdW O PRO 98 - CG2 THR 99 2.90 14 0.20 0.31 +++*++ ++ + ++ +++ VdW O PRO 98 - N SER 100 2.75 6 0.17 0.38 + + + +* + VdW HG22 THR 99 - C THR 99 2.50 8 0.12 0.31 +* + ++ +++ VdW HB ILE 101 - CB ALA 104 2.60 18 0.33 0.39 +++ *++++++++ ++++++ VdW O ILE 101 - C THR 102 2.80 11 0.19 0.33 + + ++ ++* +++ + VdW O SER 103 - N THR 107 2.75 10 0.19 0.26 ++ + + +++ ++ * VdW O LEU 108 - N TYR 112 2.75 12 0.19 0.29 ++ + + + +++*+ ++ VdW O LEU 108 - CB TYR 112 2.90 11 0.21 0.39 * + +++++++ ++ VdW O LEU 108 - HB3 TYR 112 2.30 7 0.12 0.34 + + + * ++ + VdW HD2 ARG 109 - C ARG 109 2.50 8 0.16 0.39 * + ++ + ++ + VdW CE1 TYR 112 - O LEU 116 2.90 9 0.21 0.54 +++ * + ++++ VdW CE2 TYR 112 - O LEU 116 2.90 10 0.24 0.54 ++ +*+ ++++ + VdW CD2 TYR 112 - O LEU 116 2.90 7 0.15 0.51 + * ++++ + VdW O TYR 112 - N LEU 116 2.75 14 0.31 0.63 ++ + ++ ++++++* ++ VdW O TYR 112 - CA LEU 116 2.90 6 0.11 0.34 + *+ ++ + VdW HA MET 113 - HB2 TYR 117 2.00 11 0.22 0.37 ++ ++ + *++++ + VdW C MET 113 - HB2 TYR 117 2.50 7 0.13 0.41 + +* +++ + VdW O MET 113 - CB TYR 117 2.90 17 0.25 0.41 + +++*+++++++++ +++ VdW O MET 113 - HB2 TYR 117 2.30 10 0.24 0.45 + + ++*+++ ++ VdW CB LYS 114 - CE LYS 114 3.00 13 0.21 0.36 + +++ *++++ + +++ VdW N TYR 115 - CD1 TYR 115 3.05 10 0.16 0.40 ++ ++++ *+ ++ VdW N TYR 115 - HD1 TYR 115 2.45 7 0.15 0.47 ++ ++ + + * VdW N TYR 115 - CD2 TYR 115 3.05 9 0.16 0.41 + + + ++++ *+ VdW N TYR 115 - HD2 TYR 115 2.45 8 0.12 0.37 + + ++++ +* VdW N TYR 117 - HD2 PRO 118 2.45 16 0.23 0.28 + ++++++++ ++ ++*+ + VdW H TYR 117 - CD PRO 118 2.55 6 0.18 0.29 + *+ ++ + VdW H TYR 117 - HD2 PRO 118 1.95 19 0.44 0.58 +++++ +++++*++++++++ VdW CB TYR 117 - CD PRO 118 3.20 19 0.25 0.33 ++++++++++++++++ +*+ VdW HB3 TYR 117 - CD PRO 118 2.60 20 0.35 0.43 +*++++++++++++++++++ VdW HB3 TYR 117 - HD3 PRO 118 2.00 20 0.39 0.48 +*++++++++++++++++++ VdW O GLU 120 - N ARG 124 2.75 19 0.34 0.46 *+++ +++++++++++++++ VdW O GLU 120 - O ARG 124 2.60 9 0.12 0.32 + + * +++ +++ VdW O GLU 120 - N GLY 125 2.75 7 0.10 0.30 ++ + + *+ + VdW HB3 GLU 122 - HE2 LYS 123 2.00 7 0.09 0.25 + + + * ++ + VdW CD1 LEU 132 - CD1 ILE 136 3.20 18 0.25 0.32 +++ ++++*+++++++ +++ VdW O LEU 132 - CD1 ILE 136 2.90 20 0.31 0.41 +++*++++++++++++++++ Angle PSI TYR 27 -54.00 -30.00 20 12.27 19.86 ++*+++++++++++++++++ Angle PHI ASP 30 -117.00 -69.00 8 4.10 8.24 + ++ ++ ++* Angle PHI ASP 40 -72.80 -52.80 15 5.83 8.56 ++++++ *++++++ ++ Angle PSI LYS 48 -42.20 -13.50 6 1.92 7.02 + +* +++ Angle PSI THR 51 70.00 202.00 19 9.22 15.42 ++++++++++*++++++ ++ Angle PHI ILE 58 -158.20 -69.60 12 6.34 11.60 +++ +*+ + +++ ++ Angle PSI ILE 58 106.80 169.80 13 5.94 9.08 +++ ++ ++ +*+ +++ Angle PSI VAL 71 -56.00 -36.00 9 5.06 7.21 ++ *+ ++ + ++ Angle PHI THR 74 -70.60 -50.60 9 5.06 7.47 *+++ + + +++ Angle PHI VAL 80 -76.10 -56.10 18 6.88 8.82 +++++++++++ *+++ +++ Angle PSI GLU 81 -54.70 -30.70 12 5.37 10.30 ++* + +++ ++ ++ + Angle PHI VAL 82 -77.50 -57.50 17 7.40 11.40 ++* + ++++ +++++++++ Angle PHI ARG 89 -75.80 -52.80 7 3.98 8.63 + + ++ * ++ Angle PSI THR 110 -57.60 -23.40 12 5.15 8.38 ++ ++ + + *+++ ++ Angle PSI MET 113 -64.60 -22.30 7 3.04 9.52 + ++ ++* + Angle PSI TYR 115 -49.80 2.80 19 13.23 17.54 +++++ +*++++++++++++ Angle PSI GLU 120 -57.00 -35.90 18 9.75 14.91 ++++ ++*++ +++++++++ Angle PSI LYS 123 -35.70 15.40 20 12.14 17.10 ++++++++++*+++++++++ Angle PSI LEU 132 -52.40 -31.80 12 5.51 9.52 ++++ +* +++ + + + 170 violated distance restraints. 132 violated van der Waals restraints. 19 violated angle restraints. RMSDs for residues 25..141: Average backbone RMSD to mean : 0.35 +/- 0.06 A (0.27..0.50 A; 20 structures) Average heavy atom RMSD to mean : 0.83 +/- 0.07 A (0.69..1.01 A; 20 structures)