Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.81 0 0.0081 0.20 4 7.0 0.30 0 0.8803 4.78 2 2.33 1 0.0092 0.22 4 8.4 0.29 0 0.9177 4.02 3 2.36 3 0.0105 0.24 4 8.1 0.31 1 0.9547 5.03 4 2.39 4 0.0107 0.33 4 7.9 0.30 1 0.9678 6.47 5 2.40 0 0.0088 0.20 4 8.6 0.29 1 0.9832 5.41 6 2.44 3 0.0102 0.27 4 8.4 0.30 0 0.8968 4.29 7 2.54 3 0.0119 0.45 3 8.2 0.30 1 1.0327 5.06 8 2.55 4 0.0102 0.31 5 8.8 0.29 0 0.9170 4.27 9 2.62 3 0.0111 0.26 5 9.3 0.30 1 0.9278 6.18 10 2.74 1 0.0110 0.32 5 10.0 0.30 0 0.9826 4.37 11 2.75 2 0.0109 0.35 5 8.9 0.31 1 0.9707 5.19 12 2.76 2 0.0109 0.36 5 8.5 0.30 2 0.9714 6.49 13 2.81 3 0.0115 0.28 3 9.4 0.28 1 1.1265 5.58 14 2.83 5 0.0110 0.27 6 9.1 0.30 0 0.8890 4.96 15 2.85 2 0.0120 0.31 5 9.8 0.30 0 0.9038 4.57 16 2.87 4 0.0112 0.28 4 9.1 0.30 0 1.0517 4.94 17 2.92 2 0.0108 0.30 3 9.2 0.35 1 0.9383 5.13 18 2.93 2 0.0111 0.23 5 9.4 0.28 1 1.0459 5.36 19 2.97 2 0.0114 0.45 5 9.2 0.30 1 0.9857 5.15 20 3.03 4 0.0127 0.33 3 9.3 0.31 2 1.0832 5.66 Ave 2.65 3 0.0108 0.30 4 8.8 0.30 1 0.9713 5.15 +/- 0.29 1 0.0011 0.07 1 0.7 0.01 1 0.0660 0.68 Min 1.81 0 0.0081 0.20 3 7.0 0.28 0 0.8803 4.02 Max 3.03 5 0.0127 0.45 6 10.0 0.35 2 1.1265 6.49 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 3.38 1 0.01 0.27 * peak 74 Upper HA LEU 15 - HG LEU 15 4.00 1 0.01 0.26 * peak 3524 Upper HA LEU 15 - QQD LEU 15 2.75 1 0.09 0.20 * peak 50 Upper HA LEU 15 - QD2 LEU 15 3.14 1 0.08 0.25 * peak 50 Upper HA LEU 15 - H GLN 16 3.24 4 0.07 0.32 *+ + + peak 220 Upper QG GLN 16 - H LEU 17 3.97 1 0.01 0.21 * peak 3168 Upper H VAL 20 - QB LEU 76 3.92 1 0.02 0.22 * peak 797 Upper H THR 39 - HB THR 39 3.54 5 0.07 0.30 * ++ + + peak 560 Upper QG2 THR 39 - HD3 PRO 40 3.79 5 0.10 0.36 + +* + + peak 3172 Upper HA ILE 42 - QQG VAL 75 3.99 2 0.13 0.24 + * peak 2793 Upper HA ILE 42 - QQD LEU 76 4.17 2 0.03 0.28 + * peak 4647 Upper HB2 SER 44 - HB2 GLU 105 4.14 1 0.01 0.27 * peak 4587 Upper H THR 46 - QQG VAL 75 4.78 1 0.03 0.21 * peak 3944 Upper HB2 PHE 50 - HB ILE 63 5.47 6 0.11 0.26 + * ++ ++ peak 1566 Upper H ARG 58 - QQD LEU 59 5.44 2 0.02 0.20 * + peak 2174 Upper HA CYS 62 - QD TYR 95 5.02 1 0.03 0.22 * peak 81 Upper QQG VAL 79 - H LEU 87 4.21 1 0.10 0.30 * peak 2965 Upper H GLU 85 - HG2 GLU 85 4.13 1 0.02 0.31 * peak 465 Upper H GLU 85 - HG3 GLU 85 4.13 1 0.01 0.27 * peak 466 Upper QB ASN 86 - QQG VAL 90 4.20 1 0.02 0.22 * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.91 1 0.04 0.21 * peak 2125 Upper H THR 99 - HB THR 99 3.34 1 0.06 0.20 * peak 2201 Upper QQG VAL 103 - H SER 108 4.23 1 0.14 0.25 * peak 609 Upper HA MET 111 - QQG VAL 113 4.42 2 0.17 0.22 * + peak 2803 Upper HA PHE 132 - QD PHE 132 3.50 1 0.01 0.21 * peak 155 Upper QG LYS 140 - QG2 ILE 144 4.04 1 0.09 0.32 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.44 1 0.04 0.25 * peak 2852 Upper QG2 ILE 144 - QG GLU 145 4.48 2 0.05 0.45 + * peak 4236 Upper QG2 ILE 144 - HA LYS 148 3.77 1 0.08 0.28 * peak 1121 VdW N LEU 15 - CD1 LEU 15 3.05 1 0.01 0.25 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++++++++++*+++++++++ VdW O ASN 33 - CA ASP 37 2.90 2 0.16 0.21 * + VdW H LEU 36 - H ASP 37 1.90 3 0.05 0.25 + * + VdW HA THR 39 - CD PRO 40 2.60 17 0.27 0.30 ++++++++++ ++++*++ VdW N TYR 60 - CG TYR 60 2.85 1 0.07 0.20 * VdW CB TYR 60 - HD2 PRO 61 2.60 1 0.02 0.21 * VdW CG TYR 60 - C TYR 60 2.90 1 0.01 0.23 * VdW CG1 VAL 75 - C VAL 75 2.90 17 0.22 0.26 ++++ +++++++*+++ ++ VdW CG GLU 91 - C GLU 91 2.90 1 0.02 0.22 * VdW HG2 GLU 91 - C GLU 91 2.50 1 0.02 0.35 * VdW O ARG 104 - O ASN 107 2.60 1 0.08 0.21 * VdW CG MET 117 - C MET 117 2.90 2 0.12 0.24 + * VdW O ASN 120 - C LYS 121 2.80 4 0.11 0.24 + +* + VdW HA ASP 123 - CD PRO 124 2.60 8 0.19 0.29 ++ + + ++ * + VdW C ASP 123 - H ASP 125 2.45 2 0.03 0.23 + * VdW CG PHE 132 - C PHE 132 2.90 4 0.04 0.22 * + + + Angle PHI VAL 34 -81.00 -61.00 2 3.37 5.66 + * Angle PSI VAL 34 -51.00 -31.00 7 4.77 6.49 ++ + +* + + Angle PSI LEU 47 94.00 144.00 2 3.97 6.18 * + Angle PHI ASN 93 -85.00 -59.00 1 3.41 5.03 * Angle PHI TYR 95 -138.00 -108.00 1 2.05 5.15 * Angle PHI PHE 143 -76.00 -56.00 1 1.24 5.58 * 29 violated distance constraints. 6 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.49 +/- 0.08 A (0.35..0.62 A; 20 structures) Average heavy atom RMSD to mean : 0.97 +/- 0.07 A (0.82..1.09 A; 20 structures)