Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.51 1 0.0114 0.20 5 8.7 0.30 1 0.8831 5.14 2 2.56 1 0.0115 0.22 2 8.6 0.30 0 0.9778 4.21 3 2.65 3 0.0122 0.25 3 8.2 0.30 2 1.0263 5.88 4 2.70 4 0.0112 0.25 5 8.8 0.30 1 0.9044 5.03 5 2.76 5 0.0124 0.36 3 9.0 0.30 0 0.9388 4.04 6 2.92 4 0.0135 0.42 3 8.7 0.30 0 0.9597 4.23 7 2.96 4 0.0121 0.25 6 9.6 0.30 0 0.8565 4.18 8 2.98 3 0.0134 0.48 4 8.7 0.30 0 0.9577 4.43 9 2.98 3 0.0115 0.28 4 9.7 0.30 1 1.0880 7.73 10 2.99 2 0.0116 0.27 3 9.7 0.30 0 1.0435 4.87 11 3.05 3 0.0124 0.29 4 9.9 0.29 1 1.1820 8.40 12 3.07 5 0.0122 0.27 3 10.0 0.30 2 1.2097 7.46 13 3.08 4 0.0131 0.53 3 8.9 0.30 1 1.0677 5.80 14 3.11 3 0.0139 0.52 3 9.3 0.30 1 1.0635 5.06 15 3.15 5 0.0134 0.33 5 8.7 0.30 4 1.1785 7.18 16 3.16 3 0.0127 0.42 4 10.6 0.30 0 1.0387 4.46 17 3.25 5 0.0138 0.38 4 9.7 0.31 0 0.9572 4.30 18 3.26 4 0.0128 0.25 4 10.9 0.30 0 0.9983 4.23 19 3.28 3 0.0121 0.29 7 9.9 0.30 0 1.0585 4.44 20 3.28 5 0.0133 0.32 4 9.6 0.30 1 1.0072 5.30 Ave 2.98 4 0.0125 0.33 4 9.4 0.30 1 1.0199 5.32 +/- 0.23 1 0.0008 0.10 1 0.7 0.00 1 0.0943 1.31 Min 2.51 1 0.0112 0.20 2 8.2 0.29 0 0.8565 4.04 Max 3.28 5 0.0139 0.53 7 10.9 0.31 4 1.2097 8.40 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 4.05 1 0.05 0.36 * peak 3602 Upper HA LEU 15 - QD2 LEU 15 3.11 1 0.06 0.48 * peak 50 Upper QD2 LEU 17 - H HIS 18 4.59 2 0.05 0.22 * + peak 93 Upper QG1 VAL 20 - H LYS 114 3.97 1 0.02 0.38 * peak 2804 Upper H MET 35 - QE MET 35 4.58 1 0.11 0.23 * peak 2897 Upper HA ARG 38 - H THR 39 3.29 1 0.01 0.22 * peak 561 Upper H THR 39 - HB THR 39 3.49 1 0.02 0.33 * peak 560 Upper QG2 THR 39 - HD3 PRO 40 3.75 1 0.02 0.32 * peak 3172 Upper HA GLN 51 - QE PHE 53 5.12 1 0.03 0.25 * peak 679 Upper HA VAL 75 - HG LEU 76 4.84 2 0.04 0.42 + * peak 4648 Upper HG2 MET 77 - H GLY 78 4.87 3 0.14 0.22 + *+ peak 4697 Upper QQG VAL 79 - H LEU 87 4.18 1 0.14 0.27 * peak 2965 Upper HA GLU 83 - HD21 ASN 86 4.93 1 0.03 0.26 * peak 2213 Upper HA GLU 83 - QD2 ASN 86 4.18 3 0.07 0.23 + +* peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.93 1 0.05 0.20 * peak 2212 Upper H GLU 85 - QG GLU 85 3.56 1 0.02 0.22 * peak 466 Upper H GLU 85 - HG3 GLU 85 4.08 3 0.05 0.32 + +* peak 466 Upper QB ASN 86 - QQG VAL 90 4.18 1 0.02 0.25 * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.84 1 0.05 0.22 * peak 2125 Upper H THR 99 - HB THR 99 3.30 9 0.11 0.25 +*+++ + +++ peak 2201 Upper QQG VAL 103 - H SER 108 4.18 5 0.19 0.22 + * + ++ peak 609 Upper HA MET 111 - QQG VAL 113 4.38 12 0.20 0.23 + ++ +++ * + +++ + peak 2803 Upper HG2 MET 117 - H TRP 118 4.63 2 0.03 0.28 * + peak 913 Upper QG PRO 124 - H ASP 125 4.03 1 0.01 0.24 * peak 1092 Upper HD1 TRP 135 - H LYS 136 4.68 2 0.05 0.53 *+ peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.54 2 0.03 0.26 +* peak 369 Upper QG LYS 140 - QG2 ILE 144 4.02 1 0.11 0.36 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.41 1 0.03 0.29 * peak 2852 Upper QG2 ILE 144 - HA LYS 148 3.73 2 0.09 0.29 + * peak 1121 Upper H VAL 168 - H LEU 169 4.09 6 0.10 0.25 ++++* + peak 1899 VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++++++++++++++++*+++ VdW O ASN 33 - CA ASP 37 2.90 1 0.16 0.21 * VdW O LEU 36 - CB ASP 37 2.90 1 0.01 0.20 * VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +*++++++++++++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 17 0.22 0.25 + ++++*++ +++++++++ VdW CG GLU 85 - C GLU 85 2.90 1 0.03 0.20 * VdW ND2 ASN 86 - C ASN 86 2.95 1 0.05 0.22 * VdW CG1 VAL 90 - C VAL 90 2.90 2 0.05 0.23 + * VdW CG MET 117 - C MET 117 2.90 3 0.13 0.23 * + + VdW O ASN 120 - C LYS 121 2.80 2 0.05 0.22 + * VdW HA ASP 123 - CD PRO 124 2.60 7 0.18 0.30 + + +* + ++ VdW C ASP 123 - H ASP 125 2.45 1 0.02 0.22 * VdW CG PHE 132 - C PHE 132 2.90 3 0.04 0.24 + * + Angle PHI VAL 34 -81.00 -61.00 1 3.31 5.42 * Angle PSI VAL 34 -51.00 -31.00 4 4.29 7.18 + ++ * Angle PHI ASP 37 51.00 71.00 1 1.85 5.17 * Angle PHI ASN 93 -85.00 -59.00 2 3.45 5.88 * + Angle PHI TYR 95 -138.00 -108.00 2 2.43 6.37 *+ Angle PSI MET 117 116.00 154.00 2 3.32 7.73 * + Angle PHI LYS 136 -73.00 -53.00 1 0.59 5.06 * Angle PHI PHE 143 -76.00 -56.00 2 1.56 8.40 * + 30 violated distance constraints. 8 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.48 +/- 0.08 A (0.31..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.09 A (0.83..1.25 A; 20 structures)