Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.10 21 0.0211 0.38 8 13.5 0.30 2 1.2875 5.60 2 6.13 25 0.0216 0.37 4 14.2 0.29 1 1.1510 5.04 3 6.18 20 0.0211 0.46 6 14.5 0.30 1 1.2166 6.12 4 6.19 18 0.0208 0.42 8 13.4 0.36 4 1.3427 6.35 5 6.25 19 0.0204 0.38 12 14.1 0.30 2 1.2070 5.47 6 6.25 19 0.0209 0.38 9 13.9 0.33 1 1.2683 5.53 7 6.31 20 0.0210 0.37 8 14.8 0.30 1 1.2260 6.28 8 6.35 16 0.0208 0.41 7 14.2 0.33 2 1.2719 5.66 9 6.35 25 0.0213 0.37 7 14.5 0.30 1 1.2270 5.63 10 6.39 20 0.0215 0.38 7 14.3 0.30 3 1.4163 8.09 11 6.42 20 0.0219 0.41 6 13.4 0.36 3 1.3837 6.36 12 6.43 23 0.0218 0.41 8 14.2 0.30 1 1.2231 5.25 13 6.46 21 0.0223 0.57 9 13.5 0.30 2 1.2371 5.95 14 6.53 22 0.0221 0.49 5 14.6 0.38 2 1.1559 5.57 15 6.55 21 0.0219 0.48 8 14.4 0.31 3 1.4060 8.41 16 6.57 23 0.0212 0.40 9 14.6 0.36 4 1.3842 6.13 17 6.58 21 0.0216 0.42 6 14.2 0.40 5 1.4375 7.10 18 6.63 18 0.0224 0.53 8 14.1 0.30 4 1.3980 6.24 19 6.66 18 0.0218 0.39 8 14.5 0.30 4 1.4188 7.77 20 6.75 28 0.0221 0.41 8 14.9 0.36 3 1.3115 7.40 Ave 6.40 21 0.0215 0.42 8 14.2 0.32 2 1.2985 6.30 +/- 0.18 3 0.0005 0.05 2 0.4 0.03 1 0.0907 0.94 Min 6.10 16 0.0204 0.37 4 13.4 0.29 1 1.1510 5.04 Max 6.75 28 0.0224 0.57 12 14.9 0.40 5 1.4375 8.41 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper HA SER 14 - H LEU 15 3.15 1 0.02 0.34 * peak 75 Upper H LEU 15 - HB2 LEU 15 3.14 1 0.02 0.49 * peak 74 Upper H LEU 15 - HG LEU 15 4.10 2 0.07 0.25 * + peak 3602 Upper H LEU 15 - QB GLN 16 4.98 1 0.04 0.34 * peak 85 Upper HA LEU 15 - HG LEU 15 4.00 1 0.01 0.27 * peak 3524 Upper HA LEU 15 - QD2 LEU 15 3.14 1 0.08 0.24 * peak 50 Upper H LEU 17 - H HIS 18 4.27 20 0.28 0.34 +*++++++++++++++++++ peak 163 Upper QG1 VAL 20 - H LYS 114 3.96 1 0.02 0.39 * peak 2804 Upper H PHE 21 - HB3 LYS 114 5.13 1 0.09 0.24 * peak 1916 Upper HA ASP 30 - HD22 ASN 33 4.22 1 0.13 0.22 * peak 1631 Upper H VAL 31 - HB ILE 32 4.31 4 0.15 0.28 + +* + peak 1443 Upper H ILE 32 - QG2 ILE 32 3.49 1 0.14 0.22 * peak 377 Upper QD1 ILE 32 - H ASN 33 4.50 10 0.21 0.24 * + +++ +++ + + peak 2229 Upper H VAL 34 - QQD LEU 36 4.91 2 0.13 0.21 + * peak 1947 Upper H MET 35 - QE MET 35 4.63 1 0.10 0.20 * peak 2897 Upper QE MET 35 - HB2 ASN 86 4.62 2 0.09 0.23 + * peak 1864 Upper QB LEU 36 - H ASP 37 3.73 20 0.25 0.29 +++++++++++++++++++* peak 1433 Upper QB LEU 36 - H ARG 38 3.75 2 0.07 0.22 + * peak 2090 Upper HB3 LEU 36 - H ASP 37 4.26 20 0.38 0.39 ++++++++++++++++++*+ peak 1433 Upper QG PRO 40 - H GLU 41 4.21 5 0.19 0.21 ++ + + * peak 233 Upper H ILE 42 - QG2 ILE 42 3.50 20 0.35 0.38 ++++++++++++++++*+++ peak 55 Upper HA ILE 42 - QQG VAL 75 3.99 2 0.14 0.21 + * peak 2793 Upper QG2 ILE 42 - H LYS 74 4.34 20 0.27 0.36 ++++*+++++++++++++++ peak 2011 Upper HA ALA 45 - H VAL 103 4.20 10 0.17 0.24 +++ + ++ * + + + peak 4628 Upper QB ALA 45 - H MET 111 4.72 16 0.28 0.34 ++++ + ++ ++++++++* peak 3761 Upper H TYR 60 - QB MET 126 4.75 3 0.12 0.57 + * + peak 789 Upper H ILE 63 - HG12 ILE 63 4.51 1 0.02 0.22 * peak 979 Upper HB3 LYS 68 - H GLY 69 4.25 1 0.05 0.21 * peak 630 Upper H LYS 74 - QQG VAL 75 4.36 1 0.13 0.20 * peak 2010 Upper HA VAL 75 - HG LEU 76 4.89 3 0.07 0.48 + +* peak 4648 Upper QQD LEU 76 - H MET 77 3.58 4 0.12 0.29 + ++* peak 87 Upper H MET 77 - QE MET 77 4.16 1 0.05 0.20 * peak 4340 Upper HG2 MET 77 - H GLY 78 4.93 8 0.14 0.24 + ++ +*+ + + peak 4697 Upper HG3 MET 77 - H GLY 78 4.93 4 0.05 0.27 * + + + peak 4696 Upper QQG VAL 79 - H LEU 87 4.22 8 0.19 0.30 + ++ *+ + + + peak 2965 Upper QG2 VAL 79 - H LEU 84 4.35 1 0.01 0.24 * peak 201 Upper HA SER 81 - QD2 LEU 84 4.72 1 0.02 0.24 * peak 3885 Upper HA GLU 83 - QD2 ASN 86 3.93 7 0.09 0.33 ++ + + ++ * peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 7 0.16 0.34 ++ ++ + + * peak 2212 Upper H LEU 84 - HG LEU 84 4.33 7 0.14 0.27 + + + + +* + peak 202 Upper QB GLU 85 - QB ASN 86 4.31 1 0.02 0.40 * peak 2522 Upper H ASN 86 - HG LEU 87 4.06 4 0.16 0.25 * ++ + peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 2 0.03 0.26 * + peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 6 0.15 0.33 + + + + +* peak 2125 Upper HA ASP 88 - QD TYR 116 4.10 1 0.07 0.24 * peak 785 Upper HA ARG 97 - H MET 117 4.11 3 0.11 0.23 + + * peak 2019 Upper H THR 99 - HB THR 99 3.10 4 0.08 0.42 * ++ + peak 2201 Upper H GLY 101 - HA ALA 112 4.95 1 0.07 0.24 * peak 974 Upper H ILE 102 - HB ILE 102 3.59 3 0.19 0.22 * + + peak 579 Upper QQG VAL 103 - H SER 108 3.94 20 0.28 0.41 +++++++*++++++++++++ peak 609 Upper H ARG 104 - H GLU 109 4.13 17 0.25 0.29 +++++ + ++ ++++++++* peak 251 Upper H GLU 109 - HB3 GLU 109 3.33 20 0.25 0.27 +++++++++++++*++++++ peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 20 0.28 0.31 ++++*+++++++++++++++ peak 2031 Upper HG3 MET 111 - H ALA 112 4.42 20 0.30 0.32 ++++*+++++++++++++++ peak 28 Upper QG2 THR 115 - QD TYR 116 4.75 2 0.17 0.28 + * peak 2933 Upper HA TYR 116 - QE TYR 116 4.38 9 0.19 0.30 + + +++ ++ *+ peak 661 Upper QE MET 117 - QG2 ILE 119 4.49 6 0.16 0.28 + + + + +* peak 4311 Upper QG2 ILE 119 - HB3 ASN 120 5.30 2 0.04 0.24 + * peak 2878 Upper QG2 ILE 119 - H LYS 121 4.89 6 0.12 0.31 + + + ++ * peak 1956 Upper QB LYS 121 - H ASP 123 5.04 7 0.15 0.35 * + + ++ ++ peak 747 Upper HA ASP 123 - H ASP 125 3.64 1 0.02 0.20 * peak 1087 Upper QD PRO 124 - H MET 126 5.22 1 0.01 0.20 * peak 739 Upper QB PHE 127 - H GLY 128 3.75 3 0.07 0.24 ++* peak 952 Upper HD1 TRP 130 - H ASN 131 4.69 3 0.05 0.36 *+ + peak 321 Upper HB3 GLU 133 - H GLU 134 3.61 2 0.03 0.27 * + peak 2008 Upper QB ARG 137 - H HIS 139 4.67 1 0.02 0.23 * peak 540 Upper QG ARG 137 - H HIS 139 4.29 3 0.15 0.25 + + * peak 1999 Upper QQD LEU 138 - H HIS 139 3.89 1 0.05 0.21 * peak 533 Upper QG LYS 140 - QG2 ILE 144 4.05 1 0.09 0.34 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.45 1 0.03 0.23 * peak 2852 Upper QB PHE 143 - H GLU 145 4.63 1 0.02 0.24 * peak 1960 Upper QG2 ILE 144 - QG GLU 145 4.49 2 0.05 0.53 +* peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.07 0.27 * peak 1121 Upper HA PHE 147 - QE PHE 147 3.83 20 0.26 0.28 +++++++++*++++++++++ peak 214 Upper H VAL 168 - H LEU 169 3.85 1 0.06 0.47 * peak 1899 VdW CG1 VAL 22 - C VAL 22 2.90 1 0.02 0.20 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.30 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 16 0.22 0.27 + *++++ ++++++++++ VdW O ASN 33 - CA ASP 37 2.90 8 0.20 0.22 ++++ * + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 *+++++++++++++++++++ VdW HA LEU 47 - CD PRO 48 2.60 2 0.19 0.20 * + VdW N VAL 71 - CG2 VAL 71 2.85 1 0.01 0.24 * VdW CG1 VAL 75 - C VAL 75 2.90 5 0.19 0.23 + *+ + + VdW CG1 VAL 79 - C VAL 79 2.90 1 0.06 0.21 * VdW CG1 VAL 90 - C VAL 90 2.90 8 0.14 0.32 + +* + ++ ++ VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.24 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.02 0.36 * VdW HG2 GLU 91 - O GLU 91 2.30 1 0.01 0.21 * VdW HD2 ARG 97 - HH11 ARG 97 1.95 1 0.01 0.20 * VdW O ARG 104 - O ASN 107 2.60 20 0.31 0.40 ++++++++++++++++*+++ VdW CG MET 117 - C MET 117 2.90 4 0.15 0.24 + + * + VdW O ASN 120 - C LYS 121 2.80 8 0.14 0.36 + * + ++ ++ + VdW HA ASP 123 - CD PRO 124 2.60 15 0.26 0.31 +++++++ +++ ++ ++* VdW H MET 126 - CG MET 126 2.55 1 0.02 0.21 * VdW CG PHE 132 - C PHE 132 2.90 7 0.09 0.25 +++*+ + + VdW CG ARG 137 - C ARG 137 2.90 4 0.15 0.23 + * + + VdW O LYS 154 - CB LYS 155 2.90 1 0.01 0.20 * VdW N LYS 156 - HD2 PRO 157 2.45 1 0.01 0.21 * VdW HA LYS 156 - CD PRO 157 2.60 1 0.03 0.24 * VdW CB LYS 156 - CD PRO 157 3.20 1 0.01 0.26 * VdW CG LYS 156 - C LYS 156 2.90 1 0.01 0.23 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * Angle PSI HIS 18 139.00 159.00 2 2.26 5.46 + * Angle PHI VAL 34 -81.00 -61.00 13 5.23 7.10 +++++ ++ ++++*+ Angle PSI ASP 37 30.00 58.00 2 3.95 5.05 + * Angle PSI SER 44 123.00 143.00 1 4.36 5.27 * Angle PSI LEU 59 127.00 163.00 1 1.22 5.47 * Angle PHI GLU 91 -77.00 -57.00 1 1.85 5.11 * Angle PHI ASN 93 -85.00 -59.00 8 4.39 6.13 + + + + *+++ Angle PHI TYR 95 -138.00 -108.00 2 2.59 7.40 + * Angle PSI ILE 102 143.00 165.00 1 1.55 5.25 * Angle PHI SER 108 -88.00 -50.00 1 4.36 5.15 * Angle PSI MET 117 116.00 154.00 7 2.94 7.64 + ++ *++ + Angle PHI TRP 118 -129.00 -69.00 7 3.57 8.41 + + + *++ + Angle PSI LYS 140 -55.00 -35.00 1 0.64 5.51 * Angle PHI PHE 143 -76.00 -56.00 2 1.50 8.09 * + 75 violated distance constraints. 14 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.43 +/- 0.09 A (0.28..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.93 +/- 0.07 A (0.80..1.10 A; 20 structures)