Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.99 8 0.0163 0.32 6 10.4 0.30 1 1.1946 7.54 2 4.00 9 0.0170 0.33 5 9.5 0.30 3 1.3262 9.25 3 4.19 10 0.0167 0.34 7 10.8 0.31 0 1.0515 4.27 4 4.22 11 0.0176 0.42 7 9.5 0.29 1 1.0613 5.65 5 4.28 12 0.0175 0.33 6 10.4 0.29 1 1.2345 7.72 6 4.30 11 0.0174 0.39 7 10.3 0.30 1 0.9821 5.35 7 4.37 5 0.0171 0.49 5 11.8 0.29 0 1.0397 4.03 8 4.45 8 0.0169 0.30 9 11.3 0.29 2 1.1440 6.09 9 4.47 8 0.0170 0.42 8 10.8 0.30 1 1.2009 5.04 10 4.55 12 0.0181 0.42 4 11.3 0.29 1 1.0903 5.42 11 4.68 13 0.0175 0.32 7 11.7 0.29 1 1.0491 5.28 12 4.77 8 0.0181 0.42 7 11.8 0.30 1 1.0927 5.46 13 4.84 11 0.0175 0.49 8 11.6 0.34 0 1.0170 4.53 14 4.93 10 0.0184 0.48 6 12.8 0.31 1 0.9877 5.06 15 4.99 11 0.0176 0.36 11 11.7 0.30 2 1.1449 5.48 16 5.01 8 0.0184 0.41 9 12.2 0.30 0 1.0640 4.81 17 5.03 11 0.0179 0.34 10 12.8 0.33 2 1.1443 7.22 18 5.06 13 0.0188 0.47 6 12.6 0.30 0 1.1120 4.84 19 5.07 8 0.0171 0.33 8 13.6 0.29 1 1.1795 7.11 20 5.17 15 0.0197 0.41 6 11.6 0.30 0 1.1930 4.84 Ave 4.62 10 0.0176 0.39 7 11.4 0.30 1 1.1155 5.75 +/- 0.37 2 0.0008 0.06 2 1.1 0.01 1 0.0865 1.31 Min 3.99 5 0.0163 0.30 4 9.5 0.29 0 0.9821 4.03 Max 5.17 15 0.0197 0.49 11 13.6 0.34 3 1.3262 9.25 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 - HB2 LEU 15 3.14 1 0.02 0.49 * peak 74 Upper HA LEU 15 - HG LEU 15 4.01 1 0.01 0.26 * peak 3524 Upper HA LEU 15 - QD2 LEU 15 3.14 1 0.08 0.24 * peak 50 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 0.27 0.33 +*++++++++++++++++++ peak 163 Upper HD2 HIS 18 - QG2 VAL 79 4.51 1 0.01 0.21 * peak 498 Upper HA ASN 19 - HB VAL 20 4.68 1 0.03 0.31 * peak 112 Upper HA ASN 19 - QQG VAL 75 4.02 1 0.02 0.33 * peak 2784 Upper QD2 ASN 19 - QB MET 77 4.20 1 0.02 0.22 * peak 2132 Upper H VAL 20 - QQG VAL 75 3.16 1 0.01 0.27 * peak 795 Upper H VAL 20 - QG2 VAL 75 4.27 1 0.05 0.22 * peak 802 Upper H VAL 20 - QB LEU 76 3.69 1 0.02 0.48 * peak 797 Upper QQG VAL 20 - H LYS 114 3.42 1 0.03 0.22 * peak 1204 Upper QG1 VAL 20 - H LYS 114 3.96 4 0.08 0.42 + *+ + peak 2804 Upper H PHE 21 - HB3 LYS 114 5.13 1 0.08 0.20 * peak 1916 Upper H PHE 21 - H TYR 116 5.12 3 0.05 0.26 * + + peak 151 Upper H VAL 22 - QG2 VAL 22 3.71 1 0.05 0.23 * peak 1497 Upper QD1 ILE 32 - H ASN 33 4.50 1 0.17 0.21 * peak 2229 Upper QE MET 35 - HB2 ASN 86 4.62 1 0.07 0.20 * peak 1864 Upper H ARG 38 - QG ARG 38 3.80 1 0.01 0.26 * peak 599 Upper H ARG 38 - HG3 ARG 38 4.41 1 0.01 0.23 * peak 599 Upper QB ARG 38 - H THR 39 3.11 1 0.01 0.21 * peak 559 Upper QG PRO 40 - H GLU 41 4.21 3 0.19 0.21 *+ + peak 233 Upper HA ILE 42 - QQD LEU 76 4.18 1 0.02 0.37 * peak 4647 Upper H VAL 43 - HB VAL 75 4.32 1 0.01 0.30 * peak 2781 Upper H THR 46 - QG2 THR 46 3.60 1 0.19 0.21 * peak 500 Upper QB ARG 54 - H TRP 130 4.75 1 0.02 0.20 * peak 679 Upper QD ARG 54 - QA GLY 128 4.42 1 0.02 0.32 * peak 4522 Upper H ILE 63 - HG12 ILE 63 4.51 2 0.04 0.25 * + peak 979 Upper H VAL 75 - QD1 ILE 102 5.16 1 0.09 0.20 * peak 2350 Upper QQD LEU 76 - H MET 77 3.58 1 0.10 0.23 * peak 87 Upper HG2 MET 77 - H GLY 78 4.93 3 0.14 0.22 + * + peak 4697 Upper HG3 MET 77 - H GLY 78 4.93 1 0.03 0.21 * peak 4696 Upper QQG VAL 79 - H LEU 87 4.22 8 0.19 0.38 +++ + * + + + peak 2965 Upper HA GLU 83 - QD2 ASN 86 3.93 7 0.09 0.26 * +++ + ++ peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 10 0.16 0.39 + *+++++ + ++ peak 2212 Upper H LEU 84 - HG LEU 84 4.33 13 0.18 0.26 + ++ + + + +++ +++* peak 202 Upper H ASN 86 - HG LEU 87 4.06 7 0.17 0.24 + ++ +* ++ peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 2 0.04 0.26 + * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 1 0.07 0.31 * peak 2125 Upper H THR 99 - HB THR 99 3.10 5 0.10 0.42 + *+ + + peak 2201 Upper QG ARG 104 - H ASN 107 4.58 1 0.02 0.31 * peak 433 Upper H SER 108 - QG GLU 109 4.22 3 0.04 0.21 + * + peak 606 Upper QB SER 108 - H GLU 109 3.80 3 0.06 0.21 +* + peak 248 Upper H GLU 109 - HB2 GLU 109 3.33 3 0.05 0.28 +* + peak 2100 Upper H GLU 109 - HB3 GLU 109 3.33 12 0.20 0.32 +++*++ +++ ++ + peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 1 0.06 0.29 * peak 2031 Upper HG3 MET 111 - H ALA 112 4.42 20 0.33 0.45 +++++++++++++*++++++ peak 28 Upper QG2 THR 115 - QD TYR 116 4.75 4 0.17 0.28 + *+ + peak 2933 Upper HA TYR 116 - QE TYR 116 4.38 12 0.21 0.30 + + + + + +++ ++*+ peak 661 Upper HG2 MET 117 - H TRP 118 4.68 1 0.01 0.25 * peak 1078 Upper QE MET 117 - QG2 ILE 119 4.49 1 0.11 0.30 * peak 4311 Upper QG2 ILE 119 - H LYS 121 4.89 2 0.06 0.24 + * peak 1956 Upper QB LYS 121 - H ASP 123 5.04 4 0.09 0.36 ++ *+ peak 747 Upper HD1 TRP 130 - H ASN 131 4.69 2 0.05 0.33 * + peak 321 Upper QD PHE 132 - H GLU 133 4.23 1 0.04 0.21 * peak 1304 Upper HB3 GLU 133 - H GLU 134 3.61 2 0.03 0.26 +* peak 2008 Upper QB ARG 137 - H HIS 139 4.67 2 0.03 0.23 + * peak 540 Upper QG ARG 137 - H HIS 139 4.29 5 0.14 0.24 + + * + + peak 1999 Upper QB PHE 143 - H GLU 145 4.63 2 0.03 0.25 * + peak 1960 Upper QG2 ILE 144 - QG GLU 145 4.49 2 0.06 0.49 * + peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.77 2 0.08 0.28 + * peak 1121 Upper H LYS 155 - H LYS 156 3.35 1 0.02 0.25 * peak 373 Upper H VAL 168 - H LEU 169 3.85 1 0.05 0.47 * peak 1899 VdW CG2 VAL 20 - C VAL 20 2.90 1 0.04 0.27 * VdW CG1 VAL 22 - C VAL 22 2.90 1 0.02 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 0.24 0.26 +++++++++*++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++++*+++ VdW CG ARG 54 - C ARG 54 2.90 1 0.02 0.21 * VdW HD2 ARG 54 - HH11 ARG 54 1.95 1 0.01 0.21 * VdW N VAL 71 - CG2 VAL 71 2.85 2 0.02 0.25 * + VdW CG1 VAL 75 - C VAL 75 2.90 17 0.21 0.26 +++++++*+ + +++++++ VdW CG1 VAL 90 - C VAL 90 2.90 1 0.05 0.25 * 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 0.33 * VdW HG2 GLU 91 - O GLU 91 2.30 1 0.01 0.23 * VdW HD2 ARG 97 - HH11 ARG 97 1.95 1 0.01 0.22 * VdW CG1 VAL 103 - C VAL 103 2.90 7 0.11 0.28 +* + + ++ + VdW CG ASN 107 - O ASN 107 2.80 1 0.01 0.21 * VdW CG ASN 107 - N SER 108 2.95 1 0.01 0.25 * VdW O ASN 107 - CB SER 108 2.90 5 0.11 0.34 + +* + + VdW H SER 108 - H GLU 109 1.90 2 0.04 0.28 * + VdW CG MET 117 - C MET 117 2.90 2 0.10 0.23 * + VdW O ASN 120 - C LYS 121 2.80 7 0.09 0.26 + ++ + ++ * VdW HA ASP 123 - CD PRO 124 2.60 17 0.25 0.31 ++*++++ +++ +++++ ++ VdW CG PHE 132 - C PHE 132 2.90 2 0.02 0.25 + * VdW CG ARG 137 - C ARG 137 2.90 3 0.14 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 1 0.01 0.22 * VdW HA LYS 156 - CD PRO 157 2.60 4 0.08 0.29 + + * + VdW CB LYS 156 - CD PRO 157 3.20 1 0.01 0.25 * Angle PHI VAL 20 -132.00 -112.00 2 1.99 5.42 + * Angle PSI LEU 47 94.00 144.00 1 2.77 5.94 * Angle PHI ASN 93 -85.00 -59.00 4 3.42 5.76 * + + + Angle PHI TYR 95 -138.00 -108.00 4 3.30 7.22 + + * + Angle PSI MET 117 116.00 154.00 3 2.14 9.25 * + + Angle PHI TRP 118 -129.00 -69.00 3 2.38 6.31 * + + Angle PHI PHE 143 -76.00 -56.00 2 1.66 7.72 + * 64 violated distance constraints. 7 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.48 +/- 0.09 A (0.35..0.61 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.08 A (0.77..1.08 A; 20 structures)