Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.78 0 0.0076 0.18 5 7.1 0.31 0 0.6420 3.50 2 1.99 2 0.0094 0.27 3 7.6 0.30 0 0.7964 3.66 3 2.01 2 0.0102 0.34 3 7.6 0.30 0 0.6480 4.32 4 2.11 2 0.0094 0.24 4 8.1 0.28 2 1.0281 7.73 5 2.17 1 0.0091 0.21 4 7.8 0.31 0 0.7681 4.90 6 2.23 2 0.0096 0.26 5 7.7 0.30 0 0.7424 4.88 7 2.26 3 0.0104 0.35 4 8.6 0.29 0 0.7612 4.69 8 2.31 2 0.0102 0.39 5 8.1 0.30 0 0.7783 4.12 9 2.33 1 0.0083 0.30 5 8.2 0.30 1 0.9317 5.96 10 2.33 0 0.0078 0.15 4 9.5 0.29 0 0.8666 4.79 11 2.34 3 0.0102 0.34 4 8.8 0.30 0 0.6992 3.59 12 2.37 0 0.0100 0.20 5 8.7 0.30 0 0.8469 3.63 13 2.44 0 0.0092 0.20 5 9.5 0.28 0 0.8897 4.78 14 2.45 2 0.0105 0.27 5 8.6 0.29 0 0.7335 3.68 15 2.49 3 0.0113 0.27 4 8.0 0.30 0 0.8667 4.78 16 2.51 4 0.0115 0.27 3 9.0 0.30 0 0.6560 3.57 17 2.55 4 0.0104 0.28 2 9.1 0.29 0 0.9668 4.80 18 2.58 3 0.0107 0.35 5 8.9 0.30 0 0.8423 4.85 19 2.60 1 0.0101 0.21 6 9.7 0.30 1 0.8729 5.09 20 2.60 2 0.0116 0.27 3 8.9 0.29 1 0.8076 5.03 Ave 2.32 2 0.0099 0.27 4 8.5 0.30 0 0.8072 4.62 +/- 0.22 1 0.0011 0.06 1 0.7 0.01 1 0.1030 0.97 Min 1.78 0 0.0076 0.15 2 7.1 0.28 0 0.6420 3.50 Max 2.60 4 0.0116 0.39 6 9.7 0.31 2 1.0281 7.73 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.97 2 0.02 0.21 * + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 2 0.04 0.35 + * peak 527 Upper QG1 VAL 20 - H LYS 114 4.08 1 0.01 0.27 * peak 2804 Upper QG2 THR 39 - HD3 PRO 40 3.79 1 0.03 0.20 * peak 3172 Upper HA ILE 42 - QQG VAL 75 3.99 1 0.12 0.20 * peak 2793 Upper HB2 SER 44 - HB2 GLU 105 4.14 3 0.04 0.27 *+ + peak 4587 Upper HB2 PHE 50 - HB ILE 63 5.47 3 0.08 0.22 * + + peak 1566 Upper H ARG 58 - QQD LEU 59 5.44 2 0.03 0.23 *+ peak 2174 Upper QQD LEU 59 - QE TYR 95 4.77 1 0.02 0.27 * peak 516 Upper QQD LEU 59 - QB ASP 125 4.34 1 0.02 0.27 * peak 2188 Upper HA LEU 76 - QQD LEU 76 3.00 1 0.02 0.34 * peak 4017 Upper QQD LEU 76 - H MET 77 3.90 1 0.06 0.25 * peak 87 Upper H MET 77 - QE MET 77 4.15 2 0.02 0.21 * + peak 4340 Upper HA GLU 83 - QD2 ASN 86 4.28 1 0.02 0.25 * peak 2212 Upper HA GLU 83 - HD22 ASN 86 5.05 1 0.10 0.30 * peak 2212 Upper H GLU 85 - HG3 GLU 85 4.15 1 0.01 0.26 * peak 4305 Upper H GLU 85 - HB2 ASN 86 5.20 2 0.04 0.39 * + peak 1889 Upper QQG VAL 103 - H SER 108 4.29 2 0.12 0.20 + * peak 609 Upper HA MET 111 - QQG VAL 113 4.42 2 0.17 0.21 * + peak 2803 Upper HG2 MET 117 - H TRP 118 4.67 1 0.01 0.24 * peak 913 Upper H LYS 121 - QB ALA 122 4.77 1 0.02 0.34 * peak 3292 Upper HA ASP 123 - H ASP 125 3.97 2 0.03 0.27 +* peak 1087 Upper QD PRO 124 - H MET 126 5.35 1 0.02 0.21 * peak 739 Upper HA PHE 132 - QD PHE 132 3.50 1 0.02 0.21 * peak 155 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.07 0.28 * peak 1121 VdW HA ASP 28 - CD PRO 29 2.60 19 0.23 0.25 +++++++++++++++ +++* VdW CG2 ILE 32 - C ILE 32 2.90 4 0.16 0.22 + * + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW CG1 VAL 75 - C VAL 75 2.90 13 0.20 0.22 ++ + + *+ ++++ + ++ VdW HD3 ARG 97 - HH11 ARG 97 1.95 1 0.01 0.25 * VdW O ARG 104 - O ASN 107 2.60 2 0.07 0.30 +* VdW CG MET 117 - C MET 117 2.90 3 0.12 0.24 ++ * VdW O ASN 120 - C LYS 121 2.80 4 0.07 0.22 + ++ * VdW HA ASP 123 - CD PRO 124 2.60 12 0.21 0.31 + ++* + +++++ ++ VdW C ASP 123 - H ASP 125 2.45 1 0.04 0.29 * VdW CG PHE 132 - C PHE 132 2.90 4 0.05 0.22 + * ++ VdW HA LYS 156 - CD PRO 157 2.60 1 0.04 0.25 * Angle PSI LEU 47 94.00 144.00 2 3.56 5.09 *+ Angle PSI GLU 85 -50.00 -30.00 1 1.37 5.96 * Angle PHI ASN 93 -85.00 -59.00 1 3.34 5.45 * Angle PSI MET 117 116.00 154.00 1 3.29 7.73 * 25 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.49 +/- 0.10 A (0.35..0.84 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.09 A (0.86..1.27 A; 20 structures)