Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.47 4 0.0151 0.49 6 9.0 0.31 0 0.8279 3.86 2 3.67 2 0.0136 0.24 8 10.6 0.30 0 0.9058 4.31 3 3.71 3 0.0146 0.30 8 10.3 0.29 0 0.9350 4.26 4 3.84 4 0.0154 0.41 7 9.9 0.30 3 1.2115 5.88 5 3.86 6 0.0157 0.32 6 11.1 0.29 0 0.9928 4.19 6 3.98 10 0.0162 0.41 6 10.3 0.31 0 0.8860 4.08 7 4.06 3 0.0153 0.26 7 12.2 0.30 0 0.9690 4.12 8 4.10 5 0.0166 0.41 6 10.5 0.29 1 1.0877 5.21 9 4.13 4 0.0158 0.41 6 11.7 0.29 1 1.0551 5.07 10 4.23 4 0.0159 0.44 8 11.6 0.30 0 1.0350 4.66 11 4.28 8 0.0165 0.33 6 11.9 0.29 3 1.2541 7.37 12 4.31 7 0.0163 0.41 7 10.9 0.30 0 1.0459 3.76 13 4.36 7 0.0158 0.41 8 12.1 0.31 0 0.9902 4.24 14 4.44 7 0.0174 0.46 6 11.7 0.29 2 1.1552 5.64 15 4.45 5 0.0164 0.40 8 12.1 0.29 0 1.1168 4.46 16 4.52 9 0.0174 0.46 7 11.4 0.30 0 1.0062 3.97 17 4.57 5 0.0163 0.31 8 12.2 0.31 0 1.0097 4.20 18 4.59 4 0.0169 0.49 7 12.5 0.30 0 1.0668 4.62 19 4.60 10 0.0167 0.42 7 12.3 0.30 2 1.1693 5.08 20 4.62 5 0.0178 0.64 6 11.9 0.29 2 1.0763 5.11 Ave 4.19 6 0.0161 0.40 7 11.3 0.30 1 1.0398 4.70 +/- 0.34 2 0.0010 0.09 1 0.9 0.01 1 0.1061 0.84 Min 3.47 2 0.0136 0.24 6 9.0 0.29 0 0.8279 3.76 Max 4.62 10 0.0178 0.64 8 12.5 0.31 3 1.2541 7.37 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 - HG LEU 15 4.10 1 0.06 0.29 * peak 3602 Upper H LEU 15 - QB GLN 16 4.98 1 0.04 0.64 * peak 85 Upper HD2 HIS 18 - QD1 LEU 84 4.64 3 0.06 0.25 + * + peak 494 Upper HA ASN 19 - QQG VAL 75 4.02 1 0.02 0.30 * peak 2784 Upper H VAL 20 - QQG VAL 75 3.16 1 0.02 0.24 * peak 795 Upper H VAL 20 - QG2 VAL 75 4.27 1 0.06 0.23 * peak 802 Upper H VAL 20 - QB LEU 76 3.69 2 0.03 0.36 * + peak 797 Upper QG1 VAL 20 - H LYS 114 3.96 2 0.04 0.40 + * peak 2804 Upper QD PHE 21 - QG2 ILE 63 4.05 1 0.08 0.22 * peak 760 Upper H VAL 22 - QG2 VAL 22 3.71 2 0.06 0.25 * + peak 1497 Upper QE PHE 26 - QE MET 35 3.76 1 0.01 0.20 * peak 798 Upper QG PRO 40 - H GLU 41 4.21 4 0.19 0.21 + * + + peak 233 Upper HA ILE 42 - QQD LEU 76 4.18 2 0.03 0.31 * + peak 4647 Upper H VAL 43 - HB VAL 75 4.32 1 0.02 0.33 * peak 2781 Upper H GLN 51 - QD PHE 53 4.83 1 0.04 0.25 * peak 1855 Upper HA GLN 51 - QE PHE 53 4.81 2 0.08 0.49 + * peak 679 Upper QB GLN 51 - QD PHE 53 3.81 1 0.02 0.38 * peak 124 Upper HG2 GLN 51 - H ARG 52 3.91 1 0.03 0.41 * peak 1853 Upper QD ARG 54 - QA GLY 128 4.42 1 0.02 0.22 * peak 4522 Upper QB LEU 59 - HZ2 TRP 118 4.79 1 0.06 0.31 * peak 543 Upper H TYR 60 - QB MET 126 4.75 1 0.08 0.21 * peak 789 Upper H ILE 63 - HG12 ILE 63 4.51 2 0.05 0.22 * + peak 979 Upper QQD LEU 76 - H MET 77 3.58 2 0.07 0.23 +* peak 87 Upper H MET 77 - QE MET 77 4.16 2 0.08 0.22 * + peak 4340 Upper HG2 MET 77 - H GLY 78 4.93 1 0.07 0.20 * peak 4697 Upper HG3 MET 77 - H GLY 78 4.93 1 0.07 0.21 * peak 4696 Upper HA GLU 83 - HD21 ASN 86 4.64 1 0.06 0.21 * peak 2213 Upper HA GLU 83 - QD2 ASN 86 3.93 7 0.12 0.26 + * ++ + ++ peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 3 0.09 0.27 + *+ peak 2212 Upper H LEU 84 - HG LEU 84 4.33 6 0.13 0.21 + *+ + + + peak 202 Upper QQD LEU 84 - H ASP 88 4.38 1 0.05 0.21 * peak 1112 Upper HA GLU 85 - HG2 GLU 85 3.98 3 0.04 0.25 * ++ peak 4303 Upper QB GLU 85 - QB ASN 86 4.31 5 0.11 0.49 * + ++ + peak 2522 Upper H ASN 86 - HG LEU 87 4.06 3 0.16 0.23 + * + peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 1 0.02 0.28 * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 1 0.08 0.24 * peak 2125 Upper H THR 99 - HB THR 99 3.10 4 0.08 0.41 + + *+ peak 2201 Upper QG ARG 104 - H ASN 107 4.58 1 0.02 0.25 * peak 433 Upper H SER 108 - QG GLU 109 4.22 1 0.02 0.21 * peak 606 Upper QB SER 108 - H GLU 109 3.80 2 0.04 0.21 + * peak 248 Upper H GLU 109 - HB3 GLU 109 3.33 12 0.25 0.35 + + ++ + + +++ * ++ peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 1 0.12 0.25 * peak 2031 Upper H MET 111 - HG2 MET 111 4.45 1 0.06 0.35 * peak 271 Upper QG2 THR 115 - QD TYR 116 4.75 1 0.08 0.23 * peak 2933 Upper QE MET 117 - QG2 ILE 119 4.49 2 0.09 0.21 + * peak 4311 Upper QG2 ILE 119 - H LYS 121 4.89 1 0.03 0.25 * peak 1956 Upper QB LYS 121 - H ASP 123 5.04 1 0.05 0.25 * peak 747 Upper HA ALA 122 - QE MET 126 3.91 1 0.05 0.21 * peak 4392 Upper HD1 TRP 130 - H ASN 131 4.69 2 0.04 0.33 + * peak 321 Upper HB3 GLU 133 - H GLU 134 3.61 1 0.01 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 3 0.14 0.23 +* + peak 1999 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 0.03 0.24 * 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 1 0.03 0.42 * peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.07 0.28 * peak 1121 Upper H VAL 168 - H LEU 169 3.85 1 0.04 0.46 * peak 1899 VdW O LEU 15 - C GLN 16 2.80 1 0.01 0.28 * VdW CG GLN 16 - C GLN 16 2.90 1 0.01 0.22 * VdW CG1 VAL 22 - C VAL 22 2.90 2 0.03 0.21 + * VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++++++++++++*+++++++ VdW CG1 VAL 31 - C VAL 31 2.90 1 0.04 0.21 * VdW CG2 ILE 32 - C ILE 32 2.90 20 0.24 0.26 ++++++++++++++++++*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++++++++++*+++++++ VdW CG GLN 51 - HE2 PHE 53 2.60 1 0.01 0.23 * VdW N TYR 60 - CG TYR 60 2.85 1 0.14 0.20 * VdW CB TYR 60 - HD2 PRO 61 2.60 1 0.06 0.27 * VdW CG2 VAL 64 - C VAL 64 2.90 1 0.02 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 0.22 0.29 +++++++++++*++ +++ VdW CG GLU 85 - C GLU 85 2.90 1 0.04 0.22 * VdW CG1 VAL 90 - C VAL 90 2.90 1 0.09 0.23 * VdW CG1 VAL 103 - C VAL 103 2.90 11 0.15 0.29 +++ +* ++ ++++ VdW CG ASN 107 - N SER 108 2.95 1 0.01 0.23 * VdW O ASN 107 - CB SER 108 2.90 1 0.08 0.28 * VdW CG MET 117 - C MET 117 2.90 3 0.16 0.24 + * + VdW O ASN 120 - C LYS 121 2.80 4 0.05 0.22 + +* + VdW HA ASP 123 - CD PRO 124 2.60 14 0.24 0.31 ++ + ++ +++++ ++* + VdW H MET 126 - CG MET 126 2.55 1 0.03 0.22 * VdW O MET 126 - CB PHE 127 2.90 1 0.02 0.22 * VdW CG PHE 132 - C PHE 132 2.90 2 0.02 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 CB PRO 157 - H GLN 158 2.55 1 0.01 0.22 * VdW HG2 PRO 157 - H GLN 158 1.95 1 0.01 0.21 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 2 0.02 0.24 * + VdW O HIS 167 - C VAL 168 2.80 1 0.01 0.23 * Angle PHI VAL 20 -132.00 -112.00 1 1.45 5.08 * Angle PSI PRO 40 116.00 150.00 2 3.68 5.64 + * Angle PSI LEU 47 94.00 144.00 1 2.83 5.50 * Angle PSI LEU 76 104.00 128.00 1 1.87 5.07 * Angle PHI ASN 93 -85.00 -59.00 3 3.87 5.61 * + + Angle PSI MET 117 116.00 154.00 3 2.73 5.88 * + + Angle PHI TRP 118 -129.00 -69.00 2 2.75 5.68 * + Angle PHI PHE 143 -76.00 -56.00 1 1.29 7.37 * 58 violated distance constraints. 8 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.46 +/- 0.11 A (0.31..0.70 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.11 A (0.79..1.16 A; 20 structures)