Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 95.43 49 0.1092 1.56 57 59.4 0.86 40 4.5971 19.66 2 95.86 42 0.1099 1.44 76 62.9 0.63 36 4.0623 19.97 3 97.00 47 0.1112 1.52 58 61.6 0.64 37 4.5579 23.36 4 97.89 50 0.1115 1.43 69 61.2 0.56 35 4.4526 20.73 5 99.41 49 0.1097 1.82 67 63.8 0.89 49 4.8764 24.42 6 100.66 60 0.1140 1.68 73 62.5 0.62 33 4.0654 18.60 7 101.07 50 0.1155 2.46 58 58.3 0.58 43 4.3560 16.58 8 102.29 52 0.1117 1.36 77 64.0 0.71 36 4.7643 20.73 9 102.53 69 0.1147 1.52 64 60.0 0.51 39 4.9937 22.36 10 102.63 56 0.1159 1.50 66 63.4 0.53 32 4.3321 21.48 11 103.07 62 0.1169 1.61 63 57.7 0.52 40 4.4181 18.92 12 103.54 59 0.1139 1.84 76 66.9 0.53 39 5.2105 24.72 13 103.65 62 0.1180 1.58 69 62.1 0.54 33 3.6640 14.83 14 103.67 60 0.1159 1.40 76 63.7 0.60 37 4.2810 20.59 15 103.82 58 0.1160 1.40 72 62.2 0.65 33 4.0894 15.62 16 104.77 58 0.1166 1.79 67 59.6 0.68 43 4.7016 18.66 17 105.11 55 0.1149 1.78 87 65.9 0.64 38 4.5049 18.71 18 105.47 51 0.1100 1.38 56 60.5 0.58 42 7.6536 49.72 19 106.30 64 0.1168 1.98 71 63.1 0.58 41 4.6770 23.77 20 107.24 63 0.1171 1.71 73 69.1 0.68 37 4.3624 23.14 Ave 102.07 56 0.1140 1.64 69 62.4 0.63 38 4.6310 21.83 +/- 3.32 7 0.0028 0.26 8 2.8 0.10 4 0.7752 6.95 Min 95.43 42 0.1092 1.36 56 57.7 0.51 32 3.6640 14.83 Max 107.24 69 0.1180 2.46 87 69.1 0.89 49 7.6536 49.72 Cut 0.60 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 3.44 15 0.71 0.94 + +++++*++ + ++++ + peak 222 Upper HB3 LEU 17 - HD2 HIS 18 4.28 20 0.96 1.14 +++++++++++*++++++++ peak 689 Upper HB3 HIS 18 - H SER 81 5.11 7 0.64 0.97 +++ + * + + peak 490 Upper H PHE 21 - HB3 LYS 114 4.60 6 0.44 0.77 + * + + + + peak 1916 Upper QD PHE 21 - QG2 VAL 71 4.03 7 0.54 0.85 * + + ++ + + peak 4287 Upper QD PHE 26 - HG3 MET 35 4.18 6 0.40 0.86 +++ * ++ peak 758 Upper H VAL 31 - HB ILE 32 3.85 19 0.77 0.85 *+++++ +++++++++++++ peak 1443 Upper HA ILE 32 - QD1 ILE 32 3.21 11 0.58 0.64 ++ +++++ ++* + peak 3771 Upper H VAL 34 - QE MET 35 4.72 18 0.78 1.13 +++ +++++++++ +++*++ peak 4330 Upper H MET 35 - HG3 MET 35 3.73 11 0.51 0.91 ++* ++ ++ + ++ + peak 202 Upper H LEU 36 - H ASP 37 3.15 14 0.84 1.20 +*+ + ++++++++++ peak 2198 Upper QG2 THR 39 - HD2 PRO 40 3.51 20 0.80 0.90 +++++*++++++++++++++ peak 1491 Upper HA ILE 42 - QG1 VAL 43 4.33 20 1.05 1.08 *+++++++++++++++++++ peak 2943 Upper HA ILE 42 - HB VAL 75 4.27 10 0.74 1.52 +* ++ + +++ + + peak 2836 Upper HA ILE 42 - QG2 VAL 75 4.01 16 1.02 1.48 + ++ ++ ++++ +++++*+ peak 2839 Upper HB ILE 42 - HA LYS 74 4.17 8 0.41 0.95 + + ++ +*+ + peak 2377 Upper HG13 ILE 42 - H VAL 43 4.23 6 0.56 0.84 + + + + + * peak 2140 Upper H VAL 43 - HB VAL 75 4.12 10 0.36 0.85 ++ ++ + +++ * + peak 2781 Upper HB THR 46 - HA LEU 47 4.13 19 0.69 0.75 ++*++++++++++ ++++++ peak 3543 Upper QD2 LEU 47 - QE PHE 50 3.68 10 0.55 0.84 ++ + ++ + + * + + peak 248 Upper QD PHE 50 - QG1 VAL 71 3.80 14 0.68 1.03 ++++ +++++ ++ * + + peak 788 Upper H PHE 53 - QG1 VAL 64 4.04 6 0.44 1.27 + + + * + + peak 1478 Upper QD PHE 53 - H CYS 62 4.68 6 0.53 1.17 + ++ +* + peak 927 Upper HB2 ARG 54 - H ASN 131 4.40 9 0.59 1.20 ++ ++ + + *++ peak 3574 Upper H ARG 58 - QD1 LEU 59 4.74 16 0.89 1.36 +++++ ++++++++ ++* peak 2174 Upper H LEU 59 - HG LEU 59 3.24 11 0.67 1.34 ++ ++ ++ + *++ + peak 113 Upper H LEU 59 - HD1 TRP 130 4.69 17 1.10 2.46 ++++++*+ ++++ ++++ + peak 1873 Upper HA LEU 59 - HB3 TYR 60 3.98 17 0.92 1.39 +++++++ +++ ++++* ++ peak 3435 Upper HG LEU 59 - QE TYR 95 4.24 7 0.44 0.95 +* + + ++ + peak 512 Upper QD1 LEU 59 - HB2 TRP 118 4.95 7 0.49 0.90 + ++ + * ++ peak 2216 Upper HB VAL 64 - HD3 PRO 65 3.97 6 0.26 0.95 + * + + + + peak 3851 Upper QG1 VAL 64 - HG2 PRO 65 3.84 14 1.04 1.44 +++++ + ++ + +*++ + peak 4550 Upper QG2 VAL 64 - HB3 PRO 65 3.34 20 0.81 1.00 ++++++++++++++++*+++ peak 1753 Upper H GLU 70 - H VAL 71 3.82 9 0.59 0.63 ++ + + * ++ ++ peak 442 Upper HA GLU 70 - HA VAL 71 3.74 20 0.65 0.66 ++++++++*+++++++++++ peak 1765 Upper HB2 LEU 76 - H MET 77 3.88 9 0.34 0.73 ++* ++ ++ + + peak 89 Upper HB3 LEU 76 - HA MET 77 4.07 11 0.61 0.87 + ++ + ++ * +++ + peak 529 Upper QG2 VAL 79 - HB2 GLU 83 3.55 8 0.47 0.75 + + ++ + +* + peak 3868 Upper H LEU 84 - HG LEU 84 3.90 6 0.52 0.67 ++ + + + * peak 202 Upper HA ASN 86 - HG LEU 87 4.31 20 1.04 1.15 ++++++++*+++++++++++ peak 3077 Upper HA LEU 87 - QD2 LEU 87 3.19 20 0.72 0.74 +++++++++++++++*++++ peak 4040 Upper QD TYR 95 - HA TYR 116 4.44 7 0.48 0.77 + ++ * + + + peak 82 Upper HA VAL 98 - QG2 THR 99 3.83 20 0.73 0.79 ++++++++++++++++*+++ peak 2605 Upper HB VAL 98 - HB THR 99 4.23 14 0.62 0.69 ++ ++*+ + + ++++ ++ peak 2505 Upper QG1 VAL 98 - HG3 MET 117 4.00 12 0.44 0.69 +++ + ++++++* + peak 2503 Upper QG2 VAL 103 - H ARG 104 3.07 20 0.78 0.95 +++++++++++++*++++++ peak 2210 Upper H ASN 107 - H SER 108 3.24 20 1.08 1.22 ++*+++++++++++++++++ peak 603 Upper HB3 GLU 109 - HA LYS 110 3.74 18 0.84 1.00 ++ +++++ *++++++++++ peak 801 Upper HG3 GLU 109 - H LYS 110 3.60 8 0.59 0.85 + +* ++ + ++ peak 96 Upper QE MET 117 - QG2 ILE 119 4.28 9 0.49 0.79 + ++ +* + ++ + peak 4311 Upper HB3 TRP 118 - HZ3 TRP 118 5.34 14 0.82 1.06 ++ ++++++ *++++ + peak 3686 Upper HZ2 TRP 118 - HB3 MET 126 4.58 8 0.53 1.39 + +++ * +++ peak 540 Upper H ASN 120 - QB ALA 122 4.63 11 0.59 1.04 *++ + + + ++++ + peak 3294 Upper H LYS 121 - QB ALA 122 3.90 16 0.65 0.85 ++++*+ ++++++++++ peak 1227 Upper HA MET 126 - QE MET 126 4.13 6 0.47 0.94 + +*+ ++ peak 4391 Upper HB3 PHE 127 - H GLY 128 3.38 8 0.49 1.27 +* + + + + + + peak 952 Upper HD1 TRP 135 - H LYS 136 3.96 18 0.76 1.03 ++++++++++ * +++++++ peak 1517 Upper HA ARG 137 - QD2 LEU 138 3.66 13 0.59 0.66 + ++++ +++ +++ *+ peak 4171 Upper H LYS 149 - HB ILE 150 3.34 20 0.84 0.88 +++++++++++*++++++++ peak 1845 Upper H CYS 153 - HB3 LYS 154 4.25 16 0.64 0.70 *+++ +++++++ + ++ ++ peak 481 Upper HA LYS 154 - HD3 LYS 154 3.62 7 0.32 1.05 ++ + + + *+ peak 4379 Upper H VAL 168 - H LEU 169 3.67 6 0.47 0.98 + + *+ + + peak 1899 VdW HA ASN 19 - O LEU 76 2.30 13 0.25 0.40 ++ ++ ++ + ++++*+ VdW O VAL 20 - N LEU 76 2.75 9 0.19 0.32 ++ ++ * +++ + VdW N PHE 21 - O LYS 114 2.75 13 0.22 0.32 + + ++ + +++*+++ + VdW H PHE 21 - O LYS 114 1.80 11 0.20 0.28 + ++++*++++ + VdW O VAL 31 - CG2 VAL 34 2.90 11 0.23 0.44 ++ +++ +*+ ++ + VdW N ILE 42 - CG1 ILE 42 2.85 11 0.18 0.23 ++ +++ + + *++ + VdW H ILE 42 - CG1 ILE 42 2.55 6 0.08 0.29 + + + +*+ VdW HA ILE 42 - O VAL 75 2.30 20 0.55 0.65 +++++++*++++++++++++ VdW O VAL 43 - HA LYS 74 2.30 7 0.18 0.32 ++ ++ + * + VdW HB THR 46 - CG2 VAL 103 2.60 8 0.14 0.36 + + + + ++* + VdW HA LEU 47 - CD PRO 48 2.60 17 0.22 0.25 ++*++++++++++ ++++ VdW HG LEU 47 - HB2 PHE 50 2.00 6 0.16 0.38 + +* ++ + VdW HA PHE 50 - CD1 PHE 50 2.60 6 0.12 0.32 + + + * ++ VdW HA PHE 50 - HD1 PHE 50 2.00 6 0.13 0.44 + + + * ++ VdW HA PHE 50 - O VAL 64 2.30 13 0.20 0.31 +++++ * ++ + ++ + + VdW HB3 PHE 50 - CG2 ILE 63 2.60 8 0.16 0.31 + + +++ * + + VdW O PHE 50 - HA GLU 70 2.30 7 0.15 0.33 + + + * + + + VdW H ARG 58 - H LEU 59 1.90 7 0.13 0.37 ++ + *+++ VdW HG LEU 59 - C LEU 59 2.50 7 0.13 0.39 * + + + + + + VdW H TYR 60 - CD2 TYR 60 2.55 6 0.11 0.40 + ++ + + * VdW CB TYR 60 - CD PRO 61 3.20 7 0.17 0.35 +* + + +++ VdW CB TYR 60 - HD2 PRO 61 2.60 10 0.22 0.42 + + +++ + + *++ VdW HB3 TYR 60 - HD2 PRO 61 2.00 15 0.33 0.62 + + +*+ +++ +++++ ++ VdW O ILE 63 - HB2 MET 117 2.30 10 0.17 0.29 +++ * + + + ++ + VdW N VAL 64 - CG1 VAL 64 2.85 6 0.14 0.22 + ++ + * + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.33 + + + + * + VdW CG2 VAL 64 - C VAL 64 2.90 14 0.20 0.30 +++++ + ++ + *+++ + VdW N VAL 75 - CG1 VAL 75 2.85 7 0.11 0.24 ++ ++ *+ + VdW CG2 VAL 75 - C VAL 75 2.90 10 0.15 0.33 ++ ++ + *++ + + VdW CG2 VAL 79 - N LEU 84 3.05 14 0.18 0.31 +++++ * + ++++ ++ + VdW O GLU 83 - OD1 ASN 86 2.60 12 0.19 0.41 ++ +++++ +++ * + VdW ND2 ASN 86 - C ASN 86 2.95 12 0.18 0.32 ++ +++++ +++ * + VdW O ASN 86 - CG1 VAL 90 2.90 6 0.10 0.35 + + + ++ * VdW O ASP 88 - HA3 GLY 92 2.30 13 0.22 0.38 + + ++++ +* + ++ ++ VdW CG1 VAL 90 - C VAL 90 2.90 10 0.14 0.30 + + + + +*++++ VdW CG1 VAL 90 - H GLU 91 2.55 7 0.13 0.42 + +++ + + * VdW CG1 VAL 98 - CE MET 117 3.20 9 0.13 0.25 + + + *+++ ++ VdW CG1 VAL 100 - C VAL 100 2.90 6 0.08 0.30 + + +* + + VdW O VAL 100 - O VAL 113 2.60 7 0.14 0.26 + + + + +* + VdW N ILE 102 - O MET 111 2.75 7 0.18 0.25 + + + + +* + VdW O ILE 102 - N MET 111 2.75 8 0.19 0.28 ++ ++*+ ++ VdW O ARG 104 - O ASN 107 2.60 6 0.15 0.29 + + * + + + VdW CG2 THR 115 - C THR 115 2.90 7 0.16 0.21 + + + +* ++ VdW HA TRP 118 - CE3 TRP 118 2.60 20 0.41 0.54 +++++++*++++++++++++ VdW HA TRP 118 - HE3 TRP 118 2.00 20 0.50 0.71 +++++++*++++++++++++ VdW O ASN 120 - C LYS 121 2.80 9 0.19 0.32 * + + ++++++ VdW HA ASP 123 - CD PRO 124 2.60 16 0.23 0.31 +++++++*++++ ++++ VdW C ASP 123 - H ASP 125 2.45 7 0.18 0.38 * + ++ + + + VdW CG PHE 127 - O PHE 127 2.90 7 0.12 0.32 + ++ + + +* VdW O TRP 135 - N HIS 139 2.75 6 0.14 0.29 + + * + + + VdW CA ILE 144 - CD1 ILE 144 3.00 10 0.15 0.32 ++ ++ *+++ + + VdW CG2 ILE 144 - C ILE 144 2.90 9 0.17 0.23 + +++ + ++ *+ VdW CG2 THR 146 - C THR 146 2.90 20 0.27 0.30 +++++++++++++*++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.30 0.32 ++++*+++++++++++++++ Angle PSI LEU 17 123.00 153.00 20 11.87 20.04 +++*++++++++++++++++ Angle PSI HIS 18 139.00 159.00 18 10.23 15.05 ++++++ *++++++++++ + Angle PHI VAL 31 -77.00 -57.00 20 8.91 11.34 ++++++++*+++++++++++ Angle PSI VAL 31 -54.00 -30.00 18 7.68 12.25 ++++ +++++++++*++++ Angle PHI ILE 32 -73.00 -53.00 7 4.32 9.76 + ++ + + + * Angle PHI VAL 34 -81.00 -61.00 6 4.27 20.25 + +++ * + Angle PSI MET 35 -35.00 -15.00 7 3.52 9.90 *+ ++ +++ Angle PSI PRO 40 116.00 150.00 6 4.07 10.16 + + + *+ + Angle PSI VAL 43 120.00 146.00 6 4.04 8.97 + *+ + ++ Angle PHI SER 44 -115.00 -77.00 10 5.08 7.01 ++ *+ ++ + +++ Angle PSI SER 44 123.00 143.00 10 5.13 8.50 ++ +++* + +++ Angle PSI ALA 45 133.00 159.00 19 8.02 12.91 +++ ++++++++++++++*+ Angle PSI THR 46 118.00 138.00 10 4.59 9.23 + ++ * +++++ + Angle PSI PRO 48 133.00 151.00 6 4.53 12.65 * + ++ + + Angle PSI PHE 50 144.00 174.00 6 4.27 8.67 + + + + +* Angle PHI ARG 54 -158.00 -90.00 9 6.35 24.72 ++ + +++ * + + Angle PSI ARG 54 127.00 165.00 6 4.23 20.73 *+ + ++ + Angle PHI CYS 62 -151.00 -119.00 8 5.28 14.05 + + * +++ + + Angle PSI CYS 62 148.00 170.00 10 5.69 14.33 + +++ ++ * +++ Angle PHI VAL 71 -144.00 -114.00 14 6.35 11.77 +++ *+ + ++ +++ +++ Angle PHI VAL 75 -136.00 -112.00 6 3.50 7.18 + + +++ * Angle PHI LEU 76 -116.00 -96.00 18 10.11 14.83 + + ++++++++*+++++++ Angle PSI LEU 76 104.00 128.00 9 6.31 12.17 * + + ++++ + + Angle PHI THR 80 -106.00 -74.00 17 8.69 11.56 +*+ ++++ +++++++++ + Angle PHI SER 81 -69.00 -49.00 15 6.39 10.96 +++++++ + ++ +++ *+ Angle PHI GLU 85 -74.00 -54.00 9 3.77 9.36 ++++ + * + + + Angle PHI ALA 89 -75.00 -55.00 19 10.07 13.69 +++++*+++++++++++ ++ Angle PSI VAL 90 -56.00 -34.00 13 6.47 12.77 +++ + ++++ ++++* Angle PHI GLU 91 -77.00 -57.00 20 16.13 23.14 +++++++++++++++++++* Angle PHI ASN 93 -85.00 -59.00 19 9.14 41.69 +++ +++++++++++++*++ Angle PHI GLU 96 -157.00 -125.00 9 3.68 8.07 ++ ++ ++ ++ * Angle PHI ARG 97 -112.00 -88.00 11 5.16 13.82 * + +++ + + + + + + Angle PSI VAL 98 130.00 160.00 13 5.53 9.08 + + ++* ++ ++++++ Angle PHI ILE 102 -140.00 -112.00 7 4.68 12.85 + ++ + +* + Angle PSI ILE 102 143.00 165.00 18 9.03 14.38 ++++++++++ *+++ ++++ Angle PHI SER 108 -88.00 -50.00 11 6.22 11.37 + *++ ++++ + + + Angle PHI LYS 110 -109.00 -67.00 20 9.11 12.43 ++++++++*+++++++++++ Angle PHI LYS 114 -141.00 -95.00 6 4.00 10.14 ++ +++ * Angle PSI LYS 114 134.00 164.00 6 4.18 8.81 + + + ++ * Angle PHI THR 115 -156.00 -112.00 11 5.63 11.07 + +++ + ++++ +* Angle PSI MET 117 116.00 154.00 20 10.18 18.92 ++++++++++*+++++++++ Angle PHI TRP 118 -129.00 -69.00 20 12.41 20.10 ++++++++++++++++++*+ Angle PSI ILE 119 -41.00 -21.00 16 7.35 10.64 ++ ++++ ++++ +*++++ Angle PSI TRP 130 124.00 156.00 13 10.44 23.77 ++ ++++ ++++ +*+ Angle PSI PHE 132 -53.00 -33.00 7 4.78 14.59 + *++ + + + Angle PHI GLU 133 -74.00 -54.00 8 4.47 10.32 + +* ++++ + Angle PHI LYS 136 -73.00 -53.00 12 5.17 6.89 ++++*+ + ++ + ++ Angle PSI LYS 142 -49.00 -29.00 6 3.02 7.45 + + + +*+ Angle PSI ILE 144 -54.00 -34.00 16 6.30 10.68 +++ ++++ +*+ ++++++ Angle PHI LYS 149 -74.00 -54.00 20 11.78 13.27 ++++++++++++++*+++++ Angle PHI CYS 153 -71.00 -51.00 15 5.85 9.19 + + ++ +++*++ +++++ 62 violated distance constraints. 54 violated van der Waals constraints. 51 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.83 +/- 0.30 A (0.52..1.69 A; 20 structures) Average heavy atom RMSD to mean : 1.35 +/- 0.27 A (1.09..2.20 A; 20 structures)