Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 17.79 64 0.0413 0.76 13 26.8 0.45 10 2.6688 17.47 2 19.09 67 0.0433 0.71 18 27.2 0.42 15 2.6839 13.75 3 19.31 70 0.0425 0.75 17 27.2 0.43 16 3.1007 22.11 4 19.80 80 0.0431 0.69 20 29.3 0.46 8 2.7271 22.87 5 19.83 71 0.0440 0.71 22 27.4 0.34 20 2.7818 11.27 6 19.89 66 0.0462 0.85 18 26.6 0.30 21 2.7629 14.20 7 20.49 76 0.0458 0.76 18 29.6 0.40 16 2.8000 13.81 8 20.75 72 0.0449 0.90 22 30.5 0.44 10 2.6267 17.70 9 20.97 80 0.0479 0.80 16 29.6 0.45 8 2.4064 15.36 10 21.13 67 0.0426 0.79 25 31.9 0.47 14 3.2589 24.95 11 21.25 70 0.0460 0.89 20 30.2 0.48 15 2.8058 18.57 12 21.36 67 0.0444 0.88 20 31.0 0.46 16 2.7120 14.50 13 21.38 64 0.0428 0.70 26 32.3 0.50 16 3.1372 23.26 14 21.73 65 0.0440 0.75 23 32.6 0.45 13 3.0673 19.16 15 22.24 81 0.0456 0.88 22 32.4 0.42 16 3.0866 19.71 16 22.26 70 0.0454 0.87 28 35.5 0.40 13 2.6035 12.46 17 22.65 77 0.0481 0.85 20 31.5 0.47 14 2.6889 17.00 18 22.73 71 0.0465 1.05 23 31.2 0.45 16 2.9160 18.66 19 22.79 74 0.0466 0.87 27 33.8 0.43 15 2.5983 15.03 20 23.33 76 0.0454 0.79 28 35.4 0.45 15 2.9897 17.06 Ave 21.04 71 0.0448 0.81 21 30.6 0.43 14 2.8211 17.44 +/- 1.41 5 0.0018 0.09 4 2.6 0.04 3 0.2157 3.69 Min 17.79 64 0.0413 0.69 13 26.6 0.30 8 2.4064 11.27 Max 23.33 81 0.0481 1.05 28 35.5 0.50 21 3.2589 24.95 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.65 16 0.42 0.61 +++ + ++*+ ++++++++ peak 160 Upper H LEU 17 - H HIS 18 4.25 7 0.18 0.39 + ++ * + + + peak 163 Upper QQD LEU 17 - H SER 81 3.94 7 0.14 0.28 + + ++ *+ + peak 2788 Upper QB HIS 18 - H VAL 79 4.35 7 0.15 0.68 + ++* + + + peak 1486 Upper QB HIS 18 - QQG VAL 79 3.94 7 0.11 0.49 + ++* + + + peak 102 Upper HD2 HIS 18 - QG2 VAL 79 4.54 15 0.39 0.57 ++++++ + +++ * ++++ peak 498 Upper HD2 HIS 18 - H SER 81 4.13 7 0.16 0.44 + +++ + + * peak 495 Upper HE1 HIS 18 - QE LYS 114 3.42 16 0.24 0.40 ++ +++++ ++++*+++ + peak 14 Upper HB VAL 20 - QB LEU 76 4.19 9 0.18 0.44 + + ++++ + +* peak 1401 Upper HB2 PHE 21 - QG2 THR 115 4.08 20 0.40 0.52 ++++++++++++++*+++++ peak 2644 Upper QD PHE 21 - H GLY 73 4.17 17 0.30 0.48 ++++++ +++++++*+++ peak 1907 Upper H VAL 22 - QG2 VAL 22 3.68 6 0.09 0.32 + + + * + + peak 1497 Upper QD PHE 26 - QB MET 35 4.06 12 0.20 0.37 +++ + ++ + + ++ *+ peak 757 Upper QD PHE 26 - QE MET 35 4.02 9 0.20 0.36 ++ + * + ++ ++ peak 789 Upper HA ASP 28 - QD PHE 132 4.26 6 0.16 0.47 + + * + + + peak 1588 Upper HA PRO 29 - QD1 ILE 32 3.76 14 0.24 0.42 +++ ++ +++ *++ +++ peak 2993 Upper H ASN 33 - HB3 ASN 33 3.30 11 0.19 0.29 + +++++*+ ++ + peak 340 Upper H ASN 33 - QQD LEU 36 4.22 18 0.33 0.68 +*++++ +++++++ +++++ peak 351 Upper QB ASN 33 - H ARG 38 3.62 13 0.25 0.51 + + ++ *+ + ++ ++++ peak 594 Upper HA MET 35 - QG1 VAL 79 4.52 20 0.52 0.72 ++++++*+++++++++++++ peak 4264 Upper QE MET 35 - H ALA 89 4.94 12 0.22 0.38 *+ +++++ + ++++ peak 4330 Upper H ILE 42 - QG2 ILE 42 3.48 20 0.30 0.32 +++++++++++++++*++++ peak 55 Upper H ILE 42 - QG1 VAL 43 4.50 14 0.22 0.29 ++++ ++++ + ++ ++* peak 2047 Upper HA ILE 42 - QQG VAL 75 3.99 16 0.27 0.41 + * + ++++++++ +++++ peak 2793 Upper HA ILE 42 - QB LEU 76 4.12 7 0.17 0.39 + * ++ +++ peak 2839 Upper QG2 ILE 42 - H LYS 74 4.31 16 0.26 0.37 +++++ +++*+ ++++ ++ peak 2011 Upper QG2 ILE 42 - HA LEU 76 4.08 8 0.17 0.30 + + + + ++ *+ peak 3754 Upper HG12 ILE 42 - H VAL 43 4.79 6 0.13 0.35 + ++ * + + peak 1403 Upper QD1 ILE 42 - H VAL 43 4.54 20 0.57 0.71 ++*+++++++++++++++++ peak 3258 Upper QG1 VAL 43 - H VAL 75 4.53 20 0.46 0.58 ++++++++++++++*+++++ peak 2946 Upper QQG VAL 43 - H ASP 106 4.21 17 0.31 0.56 ++ ++++++ ++*++++++ peak 455 Upper H ALA 45 - H THR 46 3.96 20 0.25 0.29 ++++++++++*+++++++++ peak 507 Upper HA ALA 45 - H ARG 104 4.14 20 0.34 0.47 ++++*+++++++++++++++ peak 9 Upper H THR 46 - QB GLU 105 5.05 20 0.44 0.53 +++++++++++++++++++* peak 2072 Upper QG2 THR 46 - HG2 PRO 48 3.85 20 0.37 0.42 +++*++++++++++++++++ peak 2479 Upper QQD LEU 47 - HA VAL 100 4.11 19 0.29 0.36 +++ ++*+++++++++++++ peak 2171 Upper QE PHE 50 - H VAL 98 4.85 17 0.29 0.43 ++++++ + ++++ ++*+++ peak 1873 Upper H GLN 51 - QG GLN 51 3.86 13 0.20 0.29 + +++++*+++++ + peak 1170 Upper QB ARG 52 - H CYS 62 5.34 8 0.17 0.28 ++ *+ + + ++ peak 930 Upper HA ARG 54 - HD1 TRP 130 3.88 8 0.17 0.50 ++ + + + *+ + peak 312 Upper H LEU 59 - HG LEU 59 3.67 10 0.21 0.58 +*+ + + +++ ++ peak 113 Upper QD1 LEU 59 - QD TYR 95 4.86 6 0.14 0.46 ++ * + ++ peak 2219 Upper QD2 LEU 59 - QD TYR 95 4.86 7 0.16 0.56 + *++ +++ peak 2198 Upper HA CYS 62 - QE TYR 95 3.63 6 0.13 0.40 * + + + + + peak 506 Upper H ILE 63 - QG2 THR 115 5.23 20 0.33 0.43 +++++++++++*++++++++ peak 990 Upper H ILE 63 - H TYR 116 4.83 7 0.18 0.40 + * + + +++ peak 154 Upper QG2 ILE 63 - H TYR 116 4.62 17 0.30 0.49 ++++++++++ * ++ ++++ peak 147 Upper H GLY 69 - H GLU 70 3.99 8 0.16 0.44 +++ * + + ++ peak 638 Upper HB3 LEU 76 - H MET 77 3.98 8 0.15 0.46 + + * ++ + ++ peak 91 Upper QQD LEU 76 - H MET 77 3.56 12 0.20 0.48 ++ + ++++ ++ + *+ peak 87 Upper QQG VAL 79 - HG LEU 87 3.21 12 0.26 0.77 +++ ++* + +++++ peak 1818 Upper QG2 VAL 79 - H THR 80 3.90 9 0.15 0.29 + *+ + + + + ++ peak 870 Upper QG2 VAL 79 - HA GLU 83 4.52 20 0.50 0.71 ++++++++++*+++++++++ peak 4171 Upper HA THR 80 - H ASP 82 3.87 15 0.27 0.39 ++++++ * +++++ ++ + peak 189 Upper H ASN 86 - QB ALA 89 4.03 7 0.17 0.33 + + ++ * + + peak 310 Upper H LEU 87 - HG LEU 87 4.30 13 0.18 0.30 ++ ++++* + +++ ++ peak 1819 Upper QQD LEU 87 - H TYR 95 4.89 20 0.54 1.05 +++++++++++++++++*++ peak 2182 Upper QD2 LEU 87 - QE TYR 116 4.14 8 0.13 0.32 + + ++ + *++ peak 527 Upper HA ASP 88 - QD TYR 116 4.13 11 0.21 0.35 +++++ + +*+ + + peak 785 Upper HB2 ASP 88 - H ALA 89 3.92 6 0.10 0.34 + * +++ + peak 1128 Upper HB VAL 98 - H THR 115 4.85 9 0.20 0.30 + + + ++ + +* + peak 1919 Upper HA THR 99 - H THR 115 3.97 7 0.14 0.33 +++ +* + + peak 551 Upper H ILE 102 - HB ILE 102 3.57 19 0.29 0.32 ++++++++++++ +++++*+ peak 579 Upper QD1 ILE 102 - HA ALA 112 4.68 8 0.19 0.31 ++++ +++ * peak 853 Upper QQG VAL 103 - H ASP 106 4.85 20 0.34 0.39 ++++++++++++*+++++++ peak 1988 Upper H ARG 104 - H GLU 109 4.10 20 0.59 0.70 +++++++++++*++++++++ peak 251 Upper H ASP 106 - H SER 108 4.15 20 0.79 0.90 +++++++*++++++++++++ peak 2020 Upper H ASN 107 - HD22 ASN 107 4.83 11 0.27 0.74 ++ ++ ++*+ +++ peak 1770 Upper H ASN 107 - H SER 108 3.00 20 0.46 0.61 ++++++++++++++*+++++ peak 424 Upper QG MET 117 - H TRP 118 3.44 9 0.18 0.61 + + ++ ++ * ++ peak 1072 Upper HZ2 TRP 118 - QE MET 126 3.68 10 0.18 0.36 +++ + + * +++ + peak 4371 Upper HA LYS 121 - QE MET 126 3.44 7 0.19 0.38 + ++ + + +* peak 4393 Upper QD PHE 132 - H GLU 134 4.38 15 0.24 0.38 +++++ *+++ ++++ ++ peak 182 Upper HA TRP 135 - HA LEU 138 4.40 20 0.37 0.48 ++++++++*+++++++++++ peak 4163 Upper H LEU 138 - QD1 LEU 138 3.83 20 0.34 0.44 ++*+++++++++++++++++ peak 3154 Upper H LEU 138 - QD2 LEU 138 3.83 20 0.33 0.40 ++++++++++++++++*+++ peak 998 Upper QE LYS 141 - HA ILE 144 4.19 16 0.23 0.60 + ++ *++ +++++++ +++ peak 2844 Upper QD1 ILE 144 - H GLU 145 4.31 20 0.37 0.57 +++++*++++++++++++++ peak 2091 Upper QE PHE 147 - HB ILE 150 4.18 9 0.18 0.22 * + ++ ++ ++ + peak 783 Upper H ASP 172 - H GLN 173 4.10 7 0.07 0.21 + + ++* + + peak 42 VdW CG1 VAL 20 - C VAL 20 2.90 6 0.09 0.26 * ++ + + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 +*++++++++++++++++++ VdW CG2 ILE 32 - HG3 PRO 40 2.60 6 0.10 0.28 ++ *+ + + VdW O ASN 33 - CA ASP 37 2.90 9 0.20 0.29 ++ + + + * +++ VdW O LEU 36 - CB ASP 37 2.90 10 0.17 0.45 ++ ++ + + ++ +* VdW HA THR 39 - CD PRO 40 2.60 20 0.27 0.30 +++++++++++++++*++++ VdW CB TYR 60 - CD PRO 61 3.20 9 0.21 0.48 + + +* +++ ++ VdW N LEU 76 - CD1 LEU 76 3.05 6 0.11 0.43 + + + + *+ VdW CG1 VAL 103 - C VAL 103 2.90 18 0.24 0.29 + +*++++++++ +++++++ VdW C ASN 107 - N GLU 109 2.95 20 0.22 0.26 ++++++++++++++*+++++ VdW O ASN 107 - N GLU 109 2.75 20 0.25 0.30 ++++++++++++++*+++++ VdW O SER 108 - C GLU 109 2.80 7 0.16 0.26 +++ ++ + * VdW O ASN 120 - C LYS 121 2.80 15 0.29 0.45 +++++ ++* ++ + ++++ VdW HA ASP 123 - CD PRO 124 2.60 12 0.21 0.30 + + + +++ +* + +++ VdW CG TRP 135 - C TRP 135 2.90 10 0.17 0.25 ++ ++++ +*+ + VdW CG2 ILE 144 - C ILE 144 2.90 20 0.27 0.28 +++++++*++++++++++++ Angle PSI ASN 33 -52.00 -32.00 7 3.83 9.50 ++ + + *+ + Angle PHI VAL 34 -81.00 -61.00 8 5.51 10.71 *+ ++ + + ++ Angle PHI LEU 36 -115.00 -83.00 14 5.27 8.98 + +++ + +++*+++++ Angle PSI THR 39 120.00 150.00 20 15.00 24.95 +++++++++*++++++++++ Angle PSI PRO 40 116.00 150.00 16 5.99 8.65 ++++ ++++++ +++ +* + Angle PHI ILE 42 -128.00 -98.00 14 6.28 10.85 ++ ++* ++ +++ ++++ Angle PHI VAL 43 -130.00 -110.00 12 5.61 8.01 +++*+ +++++ + + Angle PSI LEU 47 94.00 144.00 20 12.24 15.08 +++++++++++++++++++* Angle PHI ILE 63 -151.00 -129.00 10 4.92 8.39 +++ +++ + + + * Angle PSI HIS 72 117.00 165.00 6 4.02 7.99 ++ +*+ + Angle PSI TYR 95 142.00 162.00 6 3.57 12.55 +* ++ + + Angle PHI GLU 96 -157.00 -125.00 11 5.95 13.38 +* ++ ++ + + ++ + Angle PHI ASP 106 -81.00 -55.00 13 6.37 10.73 +++ ++ +++*+ +++ Angle PHI SER 108 -88.00 -50.00 20 8.52 9.70 +++++++++++++++++++* Angle PSI ASN 120 -9.00 11.00 8 4.59 10.22 ++++ + * + + Angle PHI LEU 138 -91.00 -71.00 14 5.28 7.13 + + +++ ++++* + +++ 80 violated distance constraints. 16 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.78 +/- 0.24 A (0.50..1.60 A; 20 structures) Average heavy atom RMSD to mean : 1.37 +/- 0.22 A (1.06..2.09 A; 20 structures)