Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.73 31 0.0370 1.14 8 13.8 0.31 5 1.4960 8.09 2 10.13 29 0.0372 1.16 8 15.3 0.31 5 1.5682 9.40 3 10.15 27 0.0374 1.16 9 15.3 0.31 4 1.4849 7.96 4 10.20 30 0.0374 1.09 9 15.0 0.31 4 1.5090 8.11 5 10.38 34 0.0375 1.12 12 15.3 0.31 4 1.5010 7.30 6 10.48 28 0.0379 1.13 10 15.2 0.30 5 1.5061 8.54 7 10.76 32 0.0371 1.08 15 15.9 0.31 4 1.4489 7.34 8 10.82 29 0.0369 1.10 12 16.9 0.34 5 1.4814 8.02 9 10.89 31 0.0390 1.14 9 14.9 0.31 6 1.6559 7.64 10 10.91 29 0.0382 1.13 10 16.2 0.31 4 1.5278 8.53 11 10.96 34 0.0376 1.14 13 16.7 0.31 3 1.5642 8.00 12 11.00 27 0.0377 1.14 12 17.1 0.31 4 1.5418 8.29 13 11.06 33 0.0387 1.14 12 15.3 0.31 3 1.4397 7.85 14 11.19 24 0.0369 1.15 15 17.5 0.33 5 1.5972 8.05 15 11.26 28 0.0392 1.19 8 15.0 0.35 6 1.9196 15.64 16 11.32 36 0.0383 1.13 13 16.5 0.31 9 1.8237 7.28 17 11.32 37 0.0398 1.11 8 16.4 0.31 7 1.7640 8.63 18 11.39 29 0.0371 1.12 15 17.7 0.35 5 1.5867 7.85 19 11.49 32 0.0400 1.19 9 15.6 0.35 6 1.6544 10.70 20 11.51 28 0.0382 1.14 12 18.5 0.31 5 1.6885 8.65 Ave 10.85 30 0.0380 1.14 11 16.0 0.32 5 1.5879 8.59 +/- 0.50 3 0.0009 0.03 2 1.1 0.02 1 0.1254 1.79 Min 9.73 24 0.0369 1.08 8 13.8 0.30 3 1.4397 7.28 Max 11.51 37 0.0400 1.19 15 18.5 0.35 9 1.9196 15.64 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PHE 21 - QG2 THR 115 4.16 20 0.32 0.36 *+++++++++++++++++++ peak 2644 Upper QD PHE 21 - H VAL 75 4.53 8 0.19 0.32 + + * + + + ++ peak 677 Upper H ASN 33 - QQD LEU 36 4.25 6 0.18 0.36 + + + * + + peak 351 Upper H VAL 34 - HB VAL 34 3.42 8 0.08 0.21 ++ + + + * ++ peak 393 Upper QG PRO 40 - H GLU 41 4.21 8 0.19 0.21 ++ ++* + + + peak 233 Upper H ILE 42 - QG2 ILE 42 3.50 16 0.23 0.29 +++++++++++ + ++*+ peak 55 Upper HA ILE 42 - QQG VAL 75 4.06 20 0.25 0.35 +++++*++++++++++++++ peak 2793 Upper QG2 ILE 42 - H LYS 74 4.34 20 0.30 0.41 ++++++++++++++++*+++ peak 2011 Upper QD1 ILE 42 - H VAL 43 4.62 18 0.29 0.43 +++++*+++++++ + ++++ peak 3258 Upper QQG VAL 43 - H VAL 75 3.59 16 0.23 0.36 ++++++++ ++++++ *+ peak 831 Upper H ALA 45 - H THR 46 3.99 19 0.29 0.41 ++++++++++++++*+++ + peak 507 Upper H ALA 45 - QQG VAL 103 4.39 20 1.01 1.19 ++++++++++++++++++*+ peak 2029 Upper HA ALA 45 - H ARG 104 4.17 18 0.29 0.48 ++++++++++++++ +*+ + peak 9 Upper QB ALA 45 - H ARG 104 3.87 11 0.19 0.31 +++++++ + ++ * peak 2028 Upper H THR 46 - QQG VAL 75 4.83 10 0.21 0.36 + +++++ + + + * peak 508 Upper H THR 46 - QG GLU 105 4.14 19 0.28 0.32 +++++++++++++++*++ + peak 501 Upper HA THR 46 - HG LEU 47 5.13 20 1.12 1.16 +*++++++++++++++++++ peak 3794 Upper QG2 THR 46 - HG2 PRO 48 3.92 20 0.44 0.46 ++++++++++++++++*+++ peak 2479 Upper QG2 THR 46 - H GLY 49 4.82 20 0.35 0.43 ++++++++++++++*+++++ peak 1181 Upper QG2 ILE 63 - H TYR 116 4.65 17 0.26 0.35 ++ ++++ ++++++*+++ + peak 147 Upper HA VAL 79 - QB LEU 84 4.34 13 0.20 0.28 ++ + ++++*+++++ peak 576 Upper HB VAL 100 - H GLY 101 3.46 10 0.21 0.43 + + +++++ + * + peak 968 Upper H ILE 102 - HB ILE 102 3.59 7 0.18 0.24 + *++ + + + peak 579 Upper HA ILE 102 - QQG VAL 103 4.03 18 0.28 0.32 +*++++++++++++ +++ + peak 3733 Upper QQG VAL 103 - H SER 108 3.94 19 0.27 0.73 ++++++++++++++ +++*+ peak 609 Upper QQG VAL 103 - QG LYS 110 3.35 16 0.23 0.34 +*++++++ +++ + +++ + peak 3734 Upper QQG VAL 103 - H MET 111 3.42 20 0.33 0.39 ++++++++++++*+++++++ peak 2030 Upper H ARG 104 - H GLU 109 4.13 19 0.42 0.51 ++++++++++++++ +*+++ peak 251 Upper H ASP 106 - H SER 108 4.18 19 0.76 0.85 +*++++++++++++ +++++ peak 2020 Upper H ASN 107 - H SER 108 3.02 19 0.24 0.31 +*++++++++++++ +++++ peak 424 Upper QD PHE 132 - H GLU 134 4.41 9 0.19 0.24 + * + +++ ++ + peak 182 Upper QD1 ILE 144 - H GLU 145 4.39 6 0.11 0.33 + + + *+ + peak 2091 VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW CA ALA 45 - O VAL 103 2.90 17 0.21 0.24 ++++++++++++++ + * + VdW CB ALA 45 - O VAL 103 2.90 18 0.21 0.26 ++++++++++++++ +++ * VdW HG LEU 47 - O LEU 47 2.30 20 0.24 0.35 ++++++++++++++++++*+ VdW CG1 VAL 103 - C VAL 103 2.90 18 0.29 0.31 ++++++++++++++ +*+ + VdW C ASN 107 - N GLU 109 2.95 18 0.20 0.21 ++++++++++++++ +*+ + VdW O ASN 107 - N GLU 109 2.75 18 0.20 0.23 +*++++++++++++ +++ + VdW O ASN 120 - C LYS 121 2.80 6 0.09 0.25 + + * + + + VdW CG2 ILE 144 - C ILE 144 2.90 10 0.19 0.33 + +*+ +++ +++ Angle PSI LEU 47 94.00 144.00 20 8.06 9.48 ++++++++++++++*+++++ Angle PHI SER 108 -88.00 -50.00 19 6.99 9.40 +*++++++++++++ +++++ Angle PHI LYS 110 -109.00 -67.00 17 5.87 10.70 + ++++++++ +++ +++*+ Angle PSI LYS 110 125.00 147.00 8 5.22 7.66 +++ ++ * + + Angle PSI ASN 120 -9.00 11.00 8 3.48 7.85 ++ +* + + + + 32 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.96 +/- 0.20 A (0.57..1.38 A; 20 structures) Average heavy atom RMSD to mean : 1.56 +/- 0.16 A (1.24..1.91 A; 20 structures)