Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.05 11 0.0167 0.35 6 10.5 0.29 0 0.9797 4.76 2 4.76 14 0.0186 0.36 10 11.9 0.29 0 0.9348 4.51 3 4.92 14 0.0189 0.46 7 12.2 0.31 1 1.0255 5.11 4 4.92 15 0.0191 0.41 7 11.4 0.30 1 1.0825 5.11 5 5.15 12 0.0184 0.36 9 13.4 0.30 0 0.9385 4.45 6 5.19 14 0.0183 0.35 10 13.1 0.30 1 1.1552 5.40 7 5.21 11 0.0191 0.35 8 13.2 0.30 0 1.1373 4.97 8 5.25 14 0.0183 0.38 11 12.2 0.30 1 1.1615 6.17 9 5.27 15 0.0185 0.41 10 13.0 0.29 0 1.2236 4.45 10 5.31 19 0.0194 0.34 9 12.4 0.29 0 1.1549 4.97 11 5.43 16 0.0202 0.42 5 13.2 0.30 2 1.1668 5.20 12 5.44 18 0.0199 0.41 5 13.2 0.30 1 1.1573 5.04 13 5.53 21 0.0199 0.33 6 13.4 0.30 2 1.2825 7.69 14 5.55 15 0.0209 0.47 4 13.7 0.30 1 1.1359 5.40 15 5.58 15 0.0195 0.41 11 12.8 0.31 1 1.0982 5.09 16 5.62 14 0.0190 0.33 11 13.6 0.32 3 1.2924 6.23 17 5.65 16 0.0202 0.39 6 12.8 0.30 2 1.3830 5.13 18 5.68 19 0.0208 0.44 4 12.4 0.30 3 1.3553 8.24 19 5.69 14 0.0211 0.78 7 11.2 0.32 2 1.2079 7.65 20 5.69 20 0.0202 0.34 9 12.7 0.31 1 1.2359 5.23 Ave 5.29 15 0.0194 0.41 8 12.6 0.30 1 1.1554 5.54 +/- 0.39 3 0.0011 0.10 2 0.8 0.01 1 0.1212 1.08 Min 4.05 11 0.0167 0.33 4 10.5 0.29 0 0.9348 4.45 Max 5.69 21 0.0211 0.78 11 13.7 0.32 3 1.3830 8.24 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 15 - HB3 LEU 15 3.14 1 0.09 0.20 * peak 2007 Upper H LEU 15 - HG LEU 15 4.10 1 0.08 0.21 * peak 3602 Upper H LEU 15 - QB GLN 16 4.98 1 0.04 0.21 * peak 85 Upper QG GLN 16 - H LEU 17 3.98 1 0.02 0.30 * peak 3168 Upper H LEU 17 - H HIS 18 4.27 20 0.25 0.33 ++++++++++++++*+++++ peak 163 Upper QQD LEU 17 - H SER 81 3.95 1 0.08 0.30 * peak 2788 Upper QB HIS 18 - H VAL 79 4.38 1 0.09 0.21 * peak 1486 Upper HA ASN 19 - QQG VAL 75 4.02 2 0.03 0.33 * + peak 2784 Upper H VAL 20 - QQG VAL 75 3.16 1 0.02 0.28 * peak 795 Upper QG1 VAL 20 - H LYS 114 3.96 1 0.02 0.44 * peak 2804 Upper H PHE 21 - H TYR 116 5.12 1 0.04 0.21 * peak 151 Upper QD PHE 21 - H GLY 73 4.20 1 0.13 0.24 * peak 1907 Upper H VAL 22 - QG2 VAL 22 3.71 1 0.09 0.26 * peak 1497 Upper QD1 ILE 32 - H ASN 33 4.50 1 0.17 0.20 * peak 2229 Upper QB LEU 36 - H ASP 37 3.73 1 0.01 0.22 * peak 1433 Upper HB3 LEU 36 - H ASP 37 4.26 1 0.02 0.38 * peak 1433 Upper QG PRO 40 - H GLU 41 4.21 12 0.20 0.21 +++++ ++ + + * ++ peak 233 Upper H ILE 42 - QG2 ILE 42 3.50 20 0.34 0.36 ++++*+++++++++++++++ peak 55 Upper QG2 ILE 42 - H LYS 74 4.34 18 0.28 0.39 ++++++++++*+++++ ++ peak 2011 Upper H VAL 43 - HB VAL 75 4.32 2 0.03 0.28 + * peak 2781 Upper QQG VAL 43 - H ALA 45 3.78 1 0.15 0.21 * peak 4594 Upper QB ALA 45 - H MET 111 4.72 10 0.19 0.26 + + ++ ++ + +* + peak 3761 Upper H THR 46 - QG2 THR 46 3.60 1 0.19 0.20 * peak 500 Upper QD PHE 53 - QG MET 126 3.74 1 0.02 0.29 * peak 796 Upper QE PHE 53 - H GLY 128 4.62 1 0.02 0.22 * peak 695 Upper H TYR 60 - QB MET 126 4.75 4 0.12 0.47 + + * + peak 789 Upper HB ILE 63 - H VAL 64 4.01 1 0.05 0.23 * peak 908 Upper HA VAL 75 - HG LEU 76 4.89 1 0.02 0.44 * peak 4648 Upper QQD LEU 76 - H MET 77 3.58 2 0.11 0.24 * + peak 87 Upper H MET 77 - QE MET 77 4.16 4 0.05 0.23 + *++ peak 4340 Upper HG2 MET 77 - H GLY 78 4.93 6 0.15 0.25 *+ + +++ peak 4697 Upper HG3 MET 77 - H GLY 78 4.93 5 0.06 0.29 + +*+ + peak 4696 Upper QQG VAL 79 - H LEU 87 4.22 12 0.22 0.31 + + + + ++++++*+ peak 2965 Upper HA GLU 83 - QD2 ASN 86 3.93 12 0.15 0.29 + *++ +++ +++ ++ peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 6 0.12 0.38 + * + + ++ peak 2212 Upper H LEU 84 - HG LEU 84 4.33 8 0.14 0.26 * + ++ + ++ + peak 202 Upper QQD LEU 84 - QB LYS 114 3.53 2 0.12 0.23 * + peak 4494 Upper HA GLU 85 - HG2 GLU 85 3.98 1 0.01 0.25 * peak 4303 Upper QB GLU 85 - QB ASN 86 4.31 1 0.02 0.46 * peak 2522 Upper H ASN 86 - HG LEU 87 4.06 7 0.16 0.23 + ++ +*++ peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 5 0.06 0.28 + * + ++ peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 1 0.06 0.31 * peak 2125 Upper HA ARG 97 - H MET 117 4.11 3 0.12 0.28 + *+ peak 2019 Upper H THR 99 - HB THR 99 3.10 6 0.12 0.42 + + ++ + * peak 2201 Upper H THR 99 - QE MET 117 5.09 1 0.10 0.21 * peak 4351 Upper QQG VAL 103 - H SER 108 3.94 2 0.08 0.25 *+ peak 609 Upper H ARG 104 - H GLU 109 4.13 8 0.13 0.28 + ++ + *++ + peak 251 Upper H ASN 107 - HD22 ASN 107 4.86 1 0.01 0.25 * peak 1770 Upper H ASN 107 - H GLU 109 3.86 3 0.09 0.23 + + * peak 1771 Upper H GLU 109 - HB2 GLU 109 3.33 3 0.04 0.29 * ++ peak 2100 Upper H GLU 109 - HB3 GLU 109 3.33 17 0.22 0.31 ++++++*+++ ++ +++++ peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 1 0.07 0.21 * peak 2031 Upper HG3 MET 111 - H ALA 112 4.42 20 0.30 0.34 +++++++++++++++++++* peak 28 Upper HA TYR 116 - QE TYR 116 4.38 9 0.19 0.29 ++ + + +* + ++ peak 661 Upper HG2 MET 117 - H TRP 118 4.68 1 0.01 0.29 * peak 1078 Upper QE MET 117 - QG2 ILE 119 4.49 2 0.11 0.25 * + peak 4311 Upper HZ2 TRP 118 - QB ASP 123 4.44 1 0.03 0.23 * peak 539 Upper QG2 ILE 119 - H LYS 121 4.89 2 0.07 0.29 + * peak 1956 Upper QB LYS 121 - H ASP 123 5.04 6 0.11 0.35 ++ + * ++ peak 747 Upper HA ASP 123 - H ASP 125 3.64 2 0.05 0.40 + * peak 1087 Upper H ASP 125 - QG MET 126 4.41 1 0.01 0.27 * peak 1095 Upper HD1 TRP 130 - H ASN 131 4.69 1 0.02 0.21 * peak 321 Upper HB3 GLU 133 - H GLU 134 3.61 6 0.08 0.29 + +++ + * peak 2008 Upper HD1 TRP 135 - H LYS 136 4.41 1 0.06 0.78 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.27 1 0.04 0.39 * peak 369 Upper QG ARG 137 - H HIS 139 4.29 4 0.16 0.25 + * + + peak 1999 Upper QQD LEU 138 - H HIS 139 3.89 2 0.07 0.30 + * peak 533 Upper QG LYS 140 - QG2 ILE 144 4.05 1 0.09 0.32 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.45 1 0.02 0.24 * peak 2852 Upper QG2 THR 146 - H LYS 149 4.67 1 0.02 0.20 * peak 1996 Upper HA PHE 147 - QE PHE 147 3.83 20 0.26 0.27 +++++*++++++++++++++ peak 214 VdW CG1 VAL 22 - C VAL 22 2.90 5 0.06 0.21 + * ++ + VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 20 0.23 0.25 +++++++++++*++++++++ VdW O ASN 33 - CA ASP 37 2.90 1 0.01 0.21 * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW HB3 TYR 60 - HD2 PRO 61 2.00 1 0.09 0.23 * VdW CG1 VAL 75 - C VAL 75 2.90 12 0.18 0.24 ++++++*++ ++ + VdW CG1 VAL 79 - C VAL 79 2.90 1 0.09 0.32 * VdW CG1 VAL 90 - C VAL 90 2.90 1 0.06 0.25 * VdW CG GLU 91 - C GLU 91 2.90 1 0.01 0.23 * VdW O GLU 91 - N TYR 95 2.75 1 0.03 0.20 * VdW N GLU 94 - CG GLU 94 2.85 1 0.02 0.20 * VdW CG1 VAL 103 - C VAL 103 2.90 1 0.04 0.25 * VdW O ASN 107 - CB SER 108 2.90 11 0.15 0.29 + + +++ + *++ ++ VdW H SER 108 - H GLU 109 1.90 11 0.15 0.28 + + *++ + +++ ++ VdW CG MET 117 - C MET 117 2.90 6 0.13 0.24 + + ++ + * VdW O ASN 120 - C LYS 121 2.80 6 0.09 0.32 + ++ + + * VdW HA ASP 123 - CD PRO 124 2.60 15 0.23 0.31 ++ ++ ++++++ + +++* VdW O TRP 130 - N PHE 132 2.75 1 0.02 0.26 * VdW CB ASN 131 - H PHE 132 2.55 1 0.01 0.20 * VdW CG PHE 132 - C PHE 132 2.90 6 0.07 0.25 + +*+ + + VdW CG ARG 137 - C ARG 137 2.90 4 0.15 0.24 *+ ++ VdW O LYS 154 - CB LYS 155 2.90 1 0.01 0.20 * VdW N LYS 156 - HD2 PRO 157 2.45 2 0.02 0.25 +* VdW HA LYS 156 - CD PRO 157 2.60 3 0.08 0.29 + * + VdW CB LYS 156 - CD PRO 157 3.20 2 0.02 0.23 *+ VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.02 0.20 * Angle PSI LEU 17 123.00 153.00 1 2.88 5.38 * Angle PSI HIS 18 139.00 159.00 1 2.60 5.23 * Angle PHI VAL 20 -132.00 -112.00 2 1.97 5.40 +* Angle PHI VAL 34 -81.00 -61.00 1 1.21 6.17 * Angle PSI SER 44 123.00 143.00 1 4.34 5.11 * Angle PSI LEU 59 127.00 163.00 2 1.12 5.40 * + Angle PHI GLU 91 -77.00 -57.00 1 2.33 5.04 * Angle PSI GLU 91 -45.00 -23.00 1 1.64 6.23 * Angle PHI ASN 93 -85.00 -59.00 4 3.54 5.40 + * ++ Angle PHI TYR 95 -138.00 -108.00 1 2.46 5.12 * Angle PSI MET 117 116.00 154.00 2 2.84 8.24 + * Angle PHI TRP 118 -129.00 -69.00 3 3.42 7.69 * + + Angle PHI LYS 136 -73.00 -53.00 1 0.58 7.65 * Angle PHI ARG 137 -74.00 -54.00 1 0.65 5.79 * 71 violated distance constraints. 14 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.47 +/- 0.11 A (0.31..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.09 A (0.76..1.13 A; 20 structures)