Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 129.95 18 0.1334 1.74 86 65.3 0.50 7011.2759 42.22 2 135.00 22 0.1396 1.67 110 81.1 0.64 74 9.4511 39.62 3 135.19 22 0.1372 2.03 109 74.7 0.67 7010.4166 49.88 4 136.82 22 0.1370 1.71 100 74.4 0.58 7511.0210 47.99 5 137.73 25 0.1431 1.73 113 83.4 0.75 74 9.1140 32.06 6 141.38 27 0.1506 2.29 114 77.3 0.49 73 8.9715 43.09 7 141.54 24 0.1336 1.69 97 68.6 0.62 8112.3885 62.75 8 143.50 26 0.1483 2.22 96 77.2 1.02 68 9.5762 33.53 9 143.52 25 0.1447 2.01 120 80.0 0.54 7910.3594 47.95 10 147.35 30 0.1449 2.41 104 75.4 0.68 7311.1435 55.45 11 148.28 25 0.1435 2.51 109 76.5 0.61 7511.3679 59.57 12 149.19 23 0.1490 1.91 141 93.1 0.69 77 9.4575 34.00 13 158.68 27 0.1544 2.12 100 80.8 0.71 8410.8752 35.71 14 158.79 32 0.1496 1.83 113 80.5 0.59 7111.7426 45.45 15 160.61 27 0.1524 2.10 139 92.3 0.61 8210.7633 43.69 16 161.08 24 0.1494 1.89 129 92.9 0.63 8411.3290 43.20 17 162.67 30 0.1519 1.87 134 89.6 0.64 8811.2017 53.00 18 163.42 27 0.1450 1.70 109 79.7 0.73 8212.9326 53.62 19 163.79 24 0.1491 1.97 106 71.3 0.60 8113.1226 52.46 20 164.67 25 0.1443 1.58 107 81.8 0.56 8414.0944109.36 Ave 149.16 25 0.1451 1.95 112 79.8 0.64 7711.0302 49.23 +/- 11.25 3 0.0060 0.26 14 7.5 0.11 6 1.3409 16.14 Min 129.95 18 0.1334 1.58 86 65.3 0.49 68 8.9715 32.06 Max 164.67 32 0.1544 2.51 141 93.1 1.02 8814.0944109.36 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HD21 ASN 19 - HB VAL 71 3.81 9 0.91 2.51 ++ + + *+ +++ peak 82 HB3 LEU 17 - HA GLU 83 Upper QG2 VAL 34 - HA LYS 148 3.63 6 0.53 1.26 ++* +++ peak 1407 H VAL 43 - QB ALA 45 Upper H THR 39 - HA PRO 40 4.10 6 0.79 0.98 + * + + ++ peak 569 Upper QB ALA 45 - QG2 THR 46 2.89 14 1.01 1.63 + ++++++*+ + ++ ++ peak 289 Upper HD2 PRO 48 - H ALA 112 3.74 8 0.83 1.76 + *+ + ++ ++ peak 85 QD1 LEU 17 - HA GLU 83 Upper H PHE 50 - HB2 GLN 51 4.38 8 0.83 1.35 + + * + ++ + + peak 1732 H PHE 50 - HB2 PRO 65 Upper HA ARG 54 - HB3 LYS 74 3.47 6 0.59 1.34 + * + ++ + peak 265 H ILE 102 - H MET 111 Upper HB VAL 64 - HA PRO 65 3.93 20 1.17 1.91 +++++++++++*++++++++ peak 1390 Upper QG2 VAL 79 - QG2 THR 80 2.95 7 0.72 1.53 * +++ + + + peak 1810 Upper H ASP 88 - HA ALA 89 3.83 19 1.16 1.53 ++++++++++++++++* ++ peak 1106 Upper H ILE 102 - QG2 VAL 103 3.42 7 0.78 1.21 + + ++ *+ + peak 573 Upper HB ILE 102 - H VAL 103 3.30 8 0.82 1.24 + ++ ++ + * + peak 1116 Upper HA VAL 103 - HA LYS 110 3.56 8 0.77 1.64 + *+ +++ + + peak 1730 QG2 ILE 63 - HB3 MET 117 Upper HB2 LYS 114 - HA TYR 116 4.12 16 1.09 1.92 +++++ + *+++ ++++++ peak 1647 QG1 VAL 90 - HD22 ASN 162 Upper H ILE 119 - HA ASN 120 3.81 20 1.16 1.32 +++++++++++*++++++++ peak 767 Upper HZ2 TRP 135 - H LYS 148 3.39 7 0.80 1.50 + +++ + +* peak 466 HB3 ASP 82 - H GLU 85 Upper HB2 LEU 138 - HA LYS 140 4.40 8 0.75 2.20 + +++* + + + peak 66 QD TYR 23 - QD1 LEU 47 Upper HB2 LEU 138 - HA LYS 140 4.44 8 0.91 2.41 +++*++ ++ peak 81 HA CYS 62 - QD TYR 95 Upper H HIS 139 - HA LYS 140 3.83 8 0.73 1.48 +++ ++ + + * peak 542 Upper H LYS 141 - HA LYS 142 4.08 11 0.92 1.22 +* +++ ++ + +++ peak 1294 VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.09 0.26 + + *+ ++ VdW CD2 HIS 18 - CG2 VAL 79 3.20 7 0.11 0.28 *++ + + ++ VdW CD2 HIS 18 - O VAL 79 2.90 8 0.14 0.42 ++ + + *++ + VdW O HIS 18 - CG2 VAL 79 2.90 7 0.13 0.52 + + + ++ * + VdW CB ASP 28 - CD PRO 29 3.20 6 0.11 0.31 + +* + ++ VdW O VAL 31 - CG1 VAL 34 2.90 7 0.13 0.37 + + * + +++ VdW O ASP 37 - CB ARG 38 2.90 13 0.23 0.57 + + ++*+ +++ ++++ VdW HA THR 39 - CD PRO 40 2.60 17 0.25 0.30 +++++++++++*++ +++ VdW CG2 THR 39 - C THR 39 2.90 8 0.14 0.32 + + ++ + + +* VdW CG LEU 47 - O LEU 47 2.90 13 0.29 0.53 + ++++++ ++ ++ +* VdW HG LEU 47 - O LEU 47 2.30 13 0.28 0.60 + + +++++ ++ ++ +* VdW O GLY 49 - HA PRO 65 2.30 13 0.23 0.42 + *+ + ++ +++++++ VdW O GLY 49 - N SER 66 2.75 6 0.11 0.37 + + + * ++ VdW CG PHE 50 - C PHE 50 2.90 6 0.12 0.25 + + + * ++ VdW O GLN 51 - HA ILE 63 2.30 9 0.17 0.56 + + ++ +++ + * VdW CA ILE 63 - CD1 ILE 63 3.00 9 0.16 0.31 + ++++ +* ++ VdW HA ILE 63 - CD1 ILE 63 2.60 6 0.14 0.40 * ++ + + + VdW N HIS 72 - CD2 HIS 72 3.05 6 0.14 0.39 + +++ * + VdW OG1 THR 80 - N SER 81 2.75 7 0.12 0.42 + + +* + + + VdW O ILE 102 - HA MET 111 2.30 6 0.16 0.68 ++ + *+ + VdW O ILE 102 - CB MET 111 2.90 8 0.14 0.44 + + + ++ +*+ VdW O ILE 102 - HB2 MET 111 2.30 9 0.18 0.56 + + * ++++++ VdW O ASP 106 - CB ASN 107 2.90 6 0.10 0.48 ++ * ++ + VdW C ASN 107 - N GLU 109 2.95 7 0.14 0.37 + + ++ *+ + VdW C ASN 107 - H GLU 109 2.45 8 0.23 0.63 + ++++ *+ + VdW O ASN 107 - N GLU 109 2.75 8 0.13 0.46 + ++ + + *+ + VdW CG2 VAL 113 - C VAL 113 2.90 6 0.10 0.33 ++ *++ + VdW C GLU 133 - N TRP 135 2.95 7 0.13 0.25 ++ + +* + + VdW C GLU 133 - H TRP 135 2.45 13 0.24 0.45 + +++++++ +* +++ VdW O GLU 134 - C TRP 135 2.80 6 0.14 0.44 + * + ++ + VdW O GLU 134 - N LYS 136 2.75 6 0.13 0.62 + ++* + + VdW O GLU 134 - N ARG 137 2.75 8 0.12 0.34 + +*+ ++ + + VdW CA TRP 135 - ND1 HIS 139 3.10 8 0.12 0.34 + ++ *+ +++ VdW HA TRP 135 - CG HIS 139 2.60 7 0.14 0.53 * ++ ++ ++ VdW HA TRP 135 - ND1 HIS 139 2.50 11 0.17 0.45 + ++ *++ ++ +++ VdW CD1 TRP 135 - C TRP 135 3.10 6 0.11 0.46 + ++ + + * VdW HA LEU 138 - CD1 LEU 138 2.60 8 0.16 0.45 + +++ * + ++ VdW C LEU 138 - H LYS 140 2.45 7 0.14 0.42 ++* ++ + + VdW N HIS 139 - CD2 HIS 139 3.05 9 0.17 0.39 + + *++ ++ ++ VdW H HIS 139 - CG HIS 139 2.55 7 0.12 0.33 ++* ++ + + VdW H HIS 139 - CD2 HIS 139 2.55 6 0.12 0.38 + + * ++ + VdW O HIS 139 - N LYS 142 2.75 6 0.09 0.23 + * +++ + VdW O PHE 143 - N PHE 147 2.75 7 0.15 0.57 ++*+ ++ + VdW H ILE 144 - HG12 ILE 144 1.95 6 0.11 0.38 + + *+ + + VdW CG2 ILE 144 - C ILE 144 2.90 8 0.13 0.33 * + + +++ + + VdW CG2 ILE 150 - C ILE 150 2.90 11 0.20 0.33 +*++ ++ + + ++ + Angle PSI HIS 18 138.00 158.00 19 14.90 27.01 ++ +++++*+++++++++++ Angle PSI ASN 19 124.00 156.00 6 3.63 17.71 +* + ++ + Angle PHI VAL 20 -133.00 -113.00 11 7.60 24.05 +++ + +++ +*++ Angle PSI VAL 20 118.00 144.00 13 8.27 26.79 +++ ++ + + ++ ++ +* Angle PHI PHE 21 -128.00 -94.00 12 9.82 43.20 ++ + + +++++ * + + Angle PHI VAL 22 -137.00 -101.00 7 5.07 27.84 + + + +*+ + Angle PSI PRO 29 -39.00 -29.00 12 7.39 22.90 + ++ + ++ ++ +*++ Angle PHI ASP 30 -76.00 -56.00 6 5.67 37.02 ++ + + *+ Angle PSI ASP 30 -48.00 -28.00 6 6.63 47.94 ++ + +*+ Angle PHI VAL 31 -76.00 -56.00 13 10.14 53.62 + + + +++++ + +*++ Angle PHI MET 35 -78.00 -58.00 15 8.22 21.50 +++++++ ++ ++* ++ + Angle PHI THR 39 -125.00 -97.00 14 7.51 20.60 ++ ++ + +++++ ++ +* Angle PSI THR 39 120.00 150.00 7 6.16 36.37 + + + + +*+ Angle PSI PRO 40 116.00 150.00 16 9.23 23.92 ++++++* +++++++++ Angle PSI ILE 42 124.00 144.00 7 3.69 11.46 + ++* + ++ Angle PHI VAL 43 -132.00 -112.00 9 5.13 16.64 + ++ +* + +++ Angle PHI SER 44 -113.00 -77.00 12 7.37 16.64 + ++++ ++ ++*++ Angle PSI SER 44 124.00 144.00 11 5.92 15.77 + +++*+ + ++++ Angle PSI ALA 45 131.00 157.00 10 6.35 22.10 ++++ + +* ++ + Angle PHI THR 46 -134.00 -92.00 14 9.19 24.91 +++ ++ ++ ++*+++ + Angle PSI LEU 47 93.00 143.00 14 14.97 36.27 ++ +++ + +*++++++ Angle PSI PRO 48 133.00 147.00 18 10.90 24.00 ++ +*+++++++++ +++++ Angle PHI PHE 50 -149.00 -103.00 10 7.54 25.99 ++ +++ ++ +* + Angle PSI GLN 51 141.00 167.00 8 5.24 19.85 ++ + +++* + Angle PSI ARG 52 113.00 141.00 15 14.41 34.22 +++ ++++ + *++++++ Angle PHI CYS 62 -150.00 -116.00 6 2.84 10.49 + ++ + + * Angle PSI CYS 62 149.00 169.00 17 8.97 15.33 ++ +++++ ++*+ ++++++ Angle PHI ILE 63 -151.00 -129.00 19 14.42 34.16 ++++++++++++++++ ++* Angle PSI ILE 63 146.00 170.00 8 5.24 14.96 + ++ + + ++* Angle PSI SER 66 99.00 147.00 11 7.75 26.28 ++ + + + *+ + ++ + Angle PHI GLU 67 -72.00 -52.00 6 3.03 11.92 ++ + + * + Angle PHI VAL 71 -140.00 -110.00 6 3.62 10.60 + + + * ++ Angle PHI HIS 72 -116.00 -70.00 9 4.19 14.71 *+ + + + + + ++ Angle PHI LYS 74 -150.00 -122.00 6 3.69 11.16 + +++ + * Angle PSI LYS 74 148.00 172.00 14 11.68 53.00 + + +++++++ ++++* Angle PHI VAL 75 -138.00 -108.00 8 7.07 26.72 + + + * ++++ Angle PSI VAL 75 116.00 146.00 6 4.56 31.38 + + + + + * Angle PHI LEU 76 -116.00 -96.00 9 7.26 25.15 + + + + ++* ++ Angle PSI LEU 76 104.00 128.00 8 6.61 25.03 + ++ + + ++ * Angle PHI THR 80 -117.00 -71.00 10 7.68 21.07 + + * +++ ++++ Angle PHI SER 81 -70.00 -50.00 7 4.08 11.40 + + ++ * + + Angle PHI ASP 82 -77.00 -57.00 17 12.96 30.80 *+++++++++ +++ ++ ++ Angle PSI ASP 82 -50.00 -30.00 7 5.95 24.96 * ++ + ++ + Angle PHI GLU 83 -79.00 -59.00 10 6.18 18.76 +*++++ + +++ Angle PHI LEU 84 -74.00 -54.00 6 3.05 11.65 ++ * +++ Angle PSI LEU 84 -52.00 -32.00 13 8.57 19.78 ++*++ + + ++ ++++ Angle PHI GLU 85 -75.00 -55.00 12 6.54 14.02 + + * +++ ++++++ Angle PSI GLU 85 -51.00 -31.00 10 8.74 42.61 +++ + +++*+ + Angle PHI ASN 86 -76.00 -56.00 12 9.73 43.69 + ++++ +*+++++ Angle PSI ASN 86 -52.00 -32.00 12 11.38 34.00 + * + + +++++ +++ Angle PHI LEU 87 -72.00 -52.00 13 9.71 28.85 + ++++++ *++ +++ Angle PSI LEU 87 -51.00 -31.00 12 11.40 48.04 ++ + ++ +++ + * ++ Angle PHI ASP 88 -72.00 -52.00 14 12.95 46.04 + + + *+++ +++ ++++ Angle PSI ASP 88 -50.00 -30.00 11 10.38 46.71 ++ +++ ++ + *++ Angle PHI ALA 89 -73.00 -53.00 11 7.50 37.86 +++*+ + + + +++ Angle PSI ALA 89 -52.00 -32.00 9 5.67 23.11 +++*+ + +++ Angle PHI VAL 90 -76.00 -56.00 9 6.20 28.70 ++++*+ + ++ Angle PSI TYR 95 143.00 163.00 6 4.88 16.14 +++ + + * Angle PHI GLU 96 -153.00 -121.00 8 5.51 22.35 + + + *++++ Angle PSI GLU 96 127.00 161.00 8 7.43 33.51 + + ++++ *+ Angle PHI ARG 97 -111.00 -87.00 13 8.72 25.79 +++ + + ++++ ++ *+ Angle PSI ARG 97 117.00 137.00 6 5.38 26.46 ++ + +* + Angle PHI VAL 98 -133.00 -111.00 10 8.02 35.93 ++ ++ + ++ *+ + Angle PSI VAL 98 130.00 160.00 7 5.09 19.67 ++ + + ++* Angle PHI THR 99 -111.00 -87.00 13 10.99 42.70 ++++ + +++++*+ + Angle PHI VAL 100 -143.00 -123.00 6 6.30 31.37 *+ + + + + Angle PSI VAL 100 147.00 167.00 17 11.43 21.55 +++++*+++ +++ +++++ Angle PHI ILE 102 -140.00 -120.00 8 6.76 41.99 + +++* +++ Angle PSI ILE 102 136.00 160.00 9 7.92 34.57 + ++ ++ ++* + Angle PHI VAL 103 -125.00 -77.00 8 9.20 34.00 + + * +++++ Angle PSI VAL 103 113.00 157.00 8 5.33 18.07 + +* + + + ++ Angle PHI ASP 106 -82.00 -58.00 10 4.25 10.65 +* ++++ + + ++ Angle PSI SER 108 -45.00 9.00 6 2.85 10.71 *++++ + Angle PHI LYS 110 -111.00 -69.00 11 7.73 22.66 + +++++ + + *++ Angle PSI LYS 110 126.00 148.00 13 9.01 24.61 ++ + + + +*++ ++++ Angle PSI MET 111 134.00 158.00 10 9.86 54.63 + + ++*+ +++ + Angle PHI ALA 112 -118.00 -86.00 18 17.55 31.95 + +++++*+++ ++++++++ Angle PSI ALA 112 120.00 144.00 20 23.44 38.43 +++++++++*++++++++++ Angle PHI VAL 113 -146.00 -126.00 11 8.46 31.52 *++ + ++ + +++ + Angle PSI VAL 113 147.00 173.00 8 6.71 37.82 + + *+ +++ + Angle PHI LYS 114 -141.00 -95.00 8 7.25 30.65 ++ + ++ *+ + Angle PSI LYS 114 134.00 164.00 10 7.67 26.83 + + + + + +++ *+ Angle PHI THR 115 -163.00 -113.00 7 4.87 21.98 ++ ++ + * + Angle PSI THR 115 124.00 174.00 10 6.73 17.98 + +++ ++++* + Angle PHI TYR 116 -124.00 -96.00 15 8.92 20.64 ++++++*+ ++++ +++ Angle PSI TYR 116 108.00 138.00 13 11.81 55.45 + + +++ * + ++++++ Angle PHI MET 117 -145.00 -107.00 12 10.34 39.93 ++ +++ * ++ ++++ Angle PSI MET 117 118.00 156.00 15 9.74 27.50 + +++++ * ++ ++++++ Angle PHI TRP 118 -127.00 -59.00 11 10.54 27.52 +*+ + ++ ++ ++ + Angle PSI TRP 118 117.00 157.00 7 5.04 24.53 *+ + ++ + + Angle PHI ILE 119 -72.00 -52.00 18 13.60 21.93 +++++ *++++++++++ ++ Angle PHI ASN 120 -104.00 -78.00 6 3.69 15.66 ++ *+ + + Angle PSI ASN 120 -11.00 9.00 6 3.77 18.59 + + ++* + Angle PSI PHE 132 -54.00 -34.00 12 6.72 13.21 + +++ *++ + +++ + Angle PSI GLU 133 -50.00 -30.00 14 7.87 20.51 + +*++ +++++ +++ + Angle PSI GLU 134 -54.00 -34.00 19 26.61 62.75 ++++++*++++++++++++ Angle PHI TRP 135 -73.00 -53.00 14 12.80 39.56 + +++*++++++ +++ Angle PSI TRP 135 -52.00 -32.00 13 15.09 52.28 ++++++ + + + + ++* Angle PHI LYS 136 -73.00 -53.00 17 18.40 47.93 + ++ ++++++++++ +++* Angle PSI LYS 136 -52.00 -32.00 16 20.09 51.03 +++++ + +*+++ +++++ Angle PHI ARG 137 -74.00 -54.00 19 28.50 59.57 +++++++++ *+++++++++ Angle PSI ARG 137 -51.00 -31.00 17 19.06 34.22 + ++ +*++++++++ ++++ Angle PHI LEU 138 -91.00 -71.00 17 16.59 42.54 ++++++*+++++ + + +++ Angle PSI LEU 138 -45.00 -15.00 19 24.18 49.88 ++*+++++++ +++++++++ Angle PHI HIS 139 -107.00 -71.00 8 21.13 109.36 + ++ + + ++* Angle PSI HIS 139 -41.00 -1.00 16 16.00 39.62 *+ ++++++ +++++++ + Angle PSI LYS 140 -53.00 -33.00 9 6.89 26.23 + ++ + +++ +* Angle PHI LYS 141 -73.00 -53.00 9 8.88 43.64 + + ++++ + +* Angle PSI LYS 141 -51.00 -31.00 12 8.09 24.14 *+ + ++++++ + ++ Angle PSI LYS 142 -49.00 -29.00 8 5.31 27.31 * +++ + + ++ Angle PHI PHE 143 -76.00 -56.00 6 4.44 20.49 *+ + + ++ Angle PSI PHE 143 -54.00 -34.00 11 6.76 22.68 + + + * ++ + + +++ Angle PSI ILE 144 -53.00 -33.00 13 11.22 36.39 + ++ +++++++++ * Angle PHI GLU 145 -71.00 -51.00 14 10.94 25.80 + +++ + ++++ +++*+ Angle PSI GLU 145 -51.00 -31.00 12 8.64 24.18 + +++ +++* + ++ + Angle PHI THR 146 -79.00 -59.00 13 8.97 28.38 ++ *++++++ +++ + Angle PSI THR 146 -48.00 -28.00 11 6.92 18.29 *+++ ++++ + + + Angle PHI PHE 147 -77.00 -57.00 8 5.60 22.24 + ++ *+++ + Angle PSI PHE 147 -50.00 -30.00 13 8.93 47.95 + + +*++++++++ + Angle PHI LYS 148 -74.00 -54.00 8 3.84 12.44 + + +* + ++ + Angle PSI LYS 148 -48.00 -28.00 6 3.98 19.22 +++ *+ + Angle PHI LYS 149 -74.00 -54.00 8 3.94 10.10 +++ + *+ + + Angle PHI LYS 154 -82.00 -60.00 19 7.99 9.83 + +++++++++*++++++++ 20 violated distance constraints. 123 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 10.10 +/- 2.08 A (6.81..13.41 A) Average heavy atom RMSD to mean : 10.62 +/- 2.03 A (7.55..13.79 A)