Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 63.81 46 0.1614 2.01 73 56.0 0.47 65 8.6562 56.45 2 66.11 40 0.1379 1.35 44 46.4 0.45 7011.1405 53.48 3 66.31 37 0.1621 1.81 56 52.0 0.40 64 9.5446 54.59 4 67.30 35 0.1623 2.15 61 54.7 0.44 74 9.4267 49.18 5 68.96 53 0.1539 1.34 62 52.7 0.60 7110.1077 49.37 6 69.13 52 0.1654 1.43 78 61.8 0.53 58 8.5628 52.06 7 70.67 48 0.1436 1.38 62 54.6 0.48 7110.9804 51.99 8 71.02 45 0.1550 1.27 58 52.6 0.55 6110.5574 49.47 9 71.42 36 0.1394 1.75 68 51.5 0.52 6311.1724 54.43 10 72.37 43 0.1578 1.37 86 61.4 0.47 69 9.7818 46.89 11 72.61 47 0.1468 1.32 60 56.3 0.56 7111.1555 68.58 12 72.78 51 0.1624 1.68 78 59.7 0.56 69 9.7380 50.77 13 74.26 37 0.1532 1.54 66 59.3 0.49 7310.7920 42.81 14 74.78 54 0.1553 1.22 70 58.7 0.50 7310.9073 73.65 15 77.78 41 0.1423 1.54 68 58.2 0.54 7811.8838 44.65 16 78.50 60 0.1632 1.38 56 58.5 0.58 8911.1853 45.91 17 79.83 50 0.1693 2.74 84 60.0 0.57 7410.4438 39.98 18 80.32 63 0.1792 1.33 83 67.6 0.62 69 9.5246 46.61 19 80.57 48 0.1481 1.19 77 62.0 0.55 7611.7007 64.63 20 81.01 55 0.1577 1.15 62 54.2 0.59 7711.8834 50.31 Ave 72.98 47 0.1558 1.55 68 56.9 0.53 7110.4573 52.29 +/- 5.16 8 0.0103 0.38 11 4.7 0.06 7 0.9722 8.18 Min 63.81 35 0.1379 1.15 44 46.4 0.40 58 8.5628 39.98 Max 81.01 63 0.1792 2.74 86 67.6 0.62 8911.8838 73.65 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ASN 19 - HB3 ARG 97 5.50 10 0.36 1.20 + + +++ + * + ++ peak 216 Upper H ASN 19 - HB3 MET 117 5.50 11 0.37 0.90 ++ +++ ++ + ++* peak 217 Upper H VAL 20 - HB3 TYR 116 5.11 6 0.16 0.59 + + ++ * + peak 800 Upper HB2 ASP 30 - QG1 VAL 31 3.87 6 0.22 0.79 + + + + +* peak 156 Upper QG1 VAL 31 - HB ILE 150 3.18 17 0.51 0.73 +++++++++++ ++ +++ * peak 1136 Upper QG1 VAL 31 - H MET 151 4.29 6 0.19 0.44 ++ + + *+ peak 1278 Upper H ILE 32 - HD3 PRO 124 4.40 13 0.37 0.78 ++*+ + +++ + +++ + peak 376 Upper QG2 ILE 32 - HA ASP 123 4.57 7 0.20 0.77 *+ + + + ++ peak 1441 Upper H ASN 33 - HA ALA 122 3.87 6 0.19 0.58 * + ++ ++ peak 342 H ASN 33 - HA ASP 123 Upper H ASN 33 - H ASP 123 3.95 11 0.43 1.07 ++++ +++ + +*+ peak 352 Upper HB2 ASN 33 - H ASP 125 3.53 13 0.47 1.33 ++ + ++ + + ++++*+ peak 1093 Upper HB3 ASN 33 - H ASP 125 3.35 8 0.32 1.22 ++ + + ++* + peak 1091 Upper HA VAL 34 - H ASP 123 4.89 16 0.59 1.41 ++*+ + +++++++ ++ ++ peak 2156 Upper QG1 VAL 34 - HA GLU 133 4.49 13 0.47 2.01 * + + +++ ++++++ + peak 966 Upper HB3 PRO 40 - H THR 80 5.35 7 0.25 0.97 *+ + ++ + + peak 875 Upper HA GLU 41 - H VAL 79 4.87 8 0.25 0.81 + + *++ + + + peak 1483 Upper H ILE 42 - HG13 ILE 42 3.33 7 0.28 0.82 ++ ++* ++ peak 55 Upper H LEU 47 - QG2 VAL 71 3.35 9 0.42 1.75 + + ++ *+ ++ + peak 665 Upper H LEU 47 - H VAL 100 5.50 15 0.72 2.74 ++ +++++++ + ++*+ + peak 850 Upper HB2 LEU 47 - HA PHE 50 5.50 9 0.30 1.11 + + +* + +++ + peak 1512 Upper HB3 LEU 47 - QG2 ILE 63 5.50 6 0.20 0.90 + + ++ * + peak 1519 Upper HG LEU 47 - H PHE 50 4.18 11 0.41 1.53 + *+ + ++++ +++ peak 1734 Upper QD2 LEU 47 - HG2 PRO 48 4.89 8 0.23 0.69 ++ ++ * ++ + peak 1547 Upper QD2 LEU 47 - H PHE 50 4.06 10 0.36 1.19 * ++ +++ + +++ peak 1529 Upper HD2 PRO 48 - QG2 VAL 71 4.03 14 0.46 0.92 ++++ +* + + ++ ++++ peak 1554 HD3 PRO 48 - QG2 VAL 71 Upper H GLY 49 - H PHE 50 3.00 8 0.38 1.11 + ++ + +++ * peak 365 Upper HA3 GLY 49 - HG3 GLU 85 4.94 8 0.31 1.30 * + + +++++ peak 623 Upper H PHE 50 - H SER 66 5.02 8 0.24 1.11 ++ +*+++ + peak 359 Upper H GLN 51 - QG2 VAL 71 4.43 14 0.61 1.32 +++ ++ + ++++ *++ + peak 1169 Upper H LYS 68 - HA GLU 85 3.56 7 0.32 0.96 * ++ + ++ + peak 525 Upper H GLY 69 - HA LEU 84 4.20 10 0.35 2.15 * + + ++ +++++ peak 633 Upper H LEU 76 - HA VAL 100 4.13 14 0.47 1.09 ++ ++++ + +* +++ ++ peak 692 Upper QG2 VAL 79 - H SER 81 4.17 14 0.42 0.90 ++ ++++ *+++++ ++ peak 486 Upper H GLU 85 - QG1 VAL 90 5.31 7 0.26 0.84 + ++ ++ + * peak 1736 Upper H GLU 85 - QG2 VAL 90 3.90 15 0.67 1.21 + +++ +*+++++++ + + peak 470 Upper H TYR 95 - QG2 ILE 119 4.89 8 0.28 0.96 *++++ ++ + peak 1027 Upper H GLU 96 - H ILE 119 5.50 8 0.31 1.22 + ++ + + *+ + peak 889 Upper H GLU 96 - HG12 ILE 119 4.47 8 0.33 1.27 ++ + + *+ + + peak 885 Upper H GLU 96 - HA ASN 120 4.70 15 0.49 1.24 +++ *+++++ ++++++ peak 888 Upper HA ARG 97 - HB VAL 113 4.78 10 0.34 0.99 +++* + ++ +++ peak 437 Upper H ASP 106 - HG2 GLU 145 5.01 17 0.55 1.29 +++++* +++++ ++++++ peak 458 Upper HA ASP 106 - H SER 108 2.99 16 0.46 0.93 ++ +++ +++* +++++++ peak 604 Upper HA ASP 106 - HG2 GLU 145 4.85 7 0.23 0.70 * ++ + + + + peak 26 Upper H VAL 113 - HG13 ILE 119 3.79 9 0.46 1.15 ++ + ++++ +* peak 898 Upper HA LYS 114 - HG13 ILE 119 5.50 6 0.25 0.79 + * ++ ++ peak 2029 Upper H ILE 119 - HG12 ILE 119 4.08 6 0.13 0.61 + ++ + + * peak 766 Upper HA LYS 121 - H ASP 123 5.50 9 0.27 0.70 + +++ *++ + + peak 739 Upper HA PHE 132 - H TRP 135 3.60 6 0.25 0.94 ++ + *++ peak 715 Upper H GLU 133 - HB3 GLU 134 4.07 20 0.56 0.80 ++*+++++++++++++++++ peak 1308 Upper H GLU 133 - H LYS 149 4.03 12 0.47 1.27 + +++*++ + + ++ + peak 1304 Upper H GLU 133 - HA ILE 150 3.28 20 1.05 1.54 ++++++++++++*+++++++ peak 1299 Upper HA GLU 133 - H PHE 147 4.65 17 0.58 1.05 +++ ++++++++ +*++++ peak 819 Upper H GLU 134 - HG3 GLU 145 4.34 20 1.03 1.81 ++*+++++++++++++++++ peak 181 Upper H LEU 138 - HB3 LYS 142 5.38 8 0.30 1.05 + + ++ + + +* peak 1008 Upper QD1 ILE 144 - HG2 GLU 145 3.77 6 0.31 1.15 ++ + + + * peak 388 VdW N VAL 31 - CG2 VAL 31 2.85 10 0.15 0.25 + ++++++ * + + VdW H VAL 31 - CG2 VAL 31 2.55 13 0.25 0.41 ++++*++++ + + ++ VdW CG2 ILE 32 - C ILE 32 2.90 7 0.15 0.31 ++ + + + +* VdW HA THR 39 - CD PRO 40 2.60 8 0.19 0.30 ++ + * + + + + VdW CG1 ILE 42 - C ILE 42 2.90 8 0.17 0.32 + ++ * ++ ++ VdW HA LEU 47 - CD PRO 48 2.60 13 0.22 0.31 + ++ + *+++++++ + VdW CD1 LEU 47 - C LEU 47 3.10 7 0.15 0.43 * ++ + + ++ VdW CG1 VAL 79 - C VAL 79 2.90 7 0.11 0.30 *+ + + + + + VdW C GLU 85 - H LEU 87 2.45 9 0.15 0.28 + + *+ ++++ + VdW O ASN 86 - C LEU 87 2.80 15 0.20 0.31 + ++++ +++ +++++ + * VdW O ASN 86 - N ASP 88 2.75 13 0.19 0.44 + +++* +++ ++++ + VdW O ASN 86 - N ALA 89 2.75 12 0.18 0.36 + + +++ +*+++ + + VdW HA LEU 87 - CG2 VAL 90 2.60 8 0.13 0.34 + + + + *+ + + VdW HA ILE 119 - CD1 ILE 119 2.60 7 0.11 0.33 ++ + + *+ + VdW CG2 ILE 119 - C ILE 119 2.90 14 0.24 0.33 *+ ++ + + +++++ +++ VdW O ASN 120 - CB LYS 121 2.90 6 0.13 0.54 + + + ++ * VdW O ASN 120 - C LYS 121 2.80 7 0.15 0.46 + * + + ++ + VdW C PHE 132 - H GLU 134 2.45 8 0.14 0.41 + ++* ++ ++ VdW CG GLU 134 - C GLU 134 2.90 9 0.13 0.24 + + ++ + ++ +* VdW C GLU 134 - H LYS 136 2.45 7 0.11 0.36 +* +++ + + VdW C LEU 138 - H LYS 140 2.45 9 0.16 0.57 + + +++ + *++ VdW O HIS 139 - N LYS 142 2.75 7 0.15 0.56 + + ++ * ++ VdW O HIS 139 - H LYS 142 1.80 7 0.12 0.55 + + ++ * ++ VdW C LYS 141 - H PHE 143 2.45 6 0.16 0.36 +++ * ++ VdW H ILE 144 - CG2 ILE 144 2.55 8 0.14 0.28 +++* + + + + VdW CG2 ILE 144 - CD1 ILE 144 3.00 19 0.23 0.31 ++++++++*++++++ ++++ VdW CD1 ILE 144 - N GLU 145 3.05 7 0.12 0.40 *++ + + + + VdW CG2 THR 146 - C THR 146 2.90 6 0.12 0.32 * + ++ ++ VdW O THR 146 - HB ILE 150 2.30 10 0.17 0.36 + ++ +*+ ++++ VdW CG2 ILE 150 - C ILE 150 2.90 11 0.21 0.33 + +*+ +++ + ++ + Angle PHI ASN 19 -138.00 -88.00 8 5.65 19.29 + + + * ++++ Angle PSI VAL 20 118.00 144.00 6 3.82 7.47 + + + + *+ Angle PSI VAL 31 -53.00 -31.00 10 7.12 39.01 + ++ ++ + +* ++ Angle PHI ASN 33 -74.00 -54.00 6 3.95 30.25 + + +* ++ Angle PHI VAL 34 -81.00 -61.00 7 4.47 15.94 + + + + * + + Angle PSI VAL 34 -51.00 -31.00 16 8.65 17.63 ++ +* ++++++++++++ Angle PHI LEU 36 -115.00 -83.00 6 3.20 13.21 + ++ *+ + Angle PHI THR 39 -125.00 -97.00 7 3.78 10.47 + + ++ + + * Angle PSI THR 39 120.00 150.00 6 3.60 26.22 + + + + + * Angle PSI ILE 42 124.00 144.00 11 7.08 22.80 ++ * + + ++++++ Angle PHI VAL 43 -132.00 -112.00 14 10.97 21.58 ++ * + ++++ ++++++ Angle PSI VAL 43 115.00 145.00 9 6.49 27.87 + + + * + +++ + Angle PHI SER 44 -113.00 -77.00 9 7.85 31.38 + +++ * + ++ + Angle PSI SER 44 124.00 144.00 8 7.72 27.31 ++ * + + ++ + Angle PHI ALA 45 -145.00 -125.00 13 10.52 32.69 ++++ * ++ + +++++ Angle PSI ALA 45 131.00 157.00 12 8.24 24.43 + +* +++++++++ Angle PHI THR 46 -134.00 -92.00 10 5.99 22.49 ++ +* ++++ ++ Angle PSI THR 46 118.00 138.00 17 16.13 36.40 + +++ ++++++++++* ++ Angle PHI LEU 47 -131.00 -99.00 20 20.41 33.14 +++++++*++++++++++++ Angle PSI PRO 48 133.00 147.00 18 13.96 30.41 ++++++*++++++ ++ +++ Angle PHI PHE 50 -149.00 -103.00 13 7.56 27.69 +++++ ++ + ++ * ++ Angle PSI PHE 50 145.00 175.00 6 3.47 15.89 * + + + + + Angle PHI SER 66 -124.00 -76.00 11 5.51 16.59 + ++* +++ + + + + Angle PHI GLU 67 -72.00 -52.00 6 4.94 22.42 + + + + *+ Angle PSI VAL 71 120.00 142.00 8 3.71 13.26 ++ + ++ +*+ Angle PHI HIS 72 -116.00 -70.00 6 3.98 14.80 + + ++ *+ Angle PSI LYS 74 148.00 172.00 10 7.20 31.60 + ++ + ++++ * + Angle PHI VAL 75 -138.00 -108.00 9 5.44 25.94 +++ ++ + + * + Angle PSI VAL 75 116.00 146.00 8 4.03 15.62 ++ + + ++* + Angle PHI LEU 76 -116.00 -96.00 7 3.82 13.38 + + ++ *++ Angle PSI THR 80 159.00 179.00 13 7.20 22.81 ++ ++++ *+++ + ++ Angle PHI SER 81 -70.00 -50.00 8 5.51 17.63 + ++ *+++ + Angle PSI SER 81 -47.00 -27.00 6 5.14 19.72 + + + + *+ Angle PHI ASP 82 -77.00 -57.00 10 5.05 12.08 ++ +++ +++*+ Angle PSI ASP 82 -50.00 -30.00 8 4.55 12.80 +* ++ ++ + + Angle PHI GLU 83 -79.00 -59.00 6 3.51 9.58 + ++ + + * Angle PSI GLU 83 -49.00 -29.00 14 9.08 23.99 ++ +++*+ +++++ ++ Angle PHI LEU 84 -74.00 -54.00 9 4.54 14.88 +++ + * +++ + Angle PSI LEU 84 -52.00 -32.00 9 11.10 52.07 +++ + + + ++ * Angle PHI GLU 85 -75.00 -55.00 14 13.69 54.43 +++++ + * ++++ +++ Angle PSI GLU 85 -51.00 -31.00 7 7.49 32.31 ++ *+ + + + Angle PHI ASN 86 -76.00 -56.00 6 6.61 46.01 * ++ + + + Angle PSI ASN 86 -52.00 -32.00 18 30.08 68.58 +++++ ++++*+++++ +++ Angle PHI LEU 87 -72.00 -52.00 20 24.81 61.75 ++++++++++*+++++++++ Angle PSI LEU 87 -51.00 -31.00 6 7.52 64.63 + ++ + + * Angle PHI ASP 88 -72.00 -52.00 6 8.28 52.24 + ++ + + * Angle PSI ASP 88 -50.00 -30.00 9 7.56 37.70 + ++++ + * ++ Angle PHI ALA 89 -73.00 -53.00 17 11.27 31.74 ++ ++*+++ +++++++ ++ Angle PHI VAL 90 -76.00 -56.00 7 4.96 15.69 + + * + + + + Angle PSI VAL 90 -56.00 -36.00 14 7.73 18.33 + ++ + ++++ +*+++ + Angle PHI GLU 91 -94.00 -58.00 11 4.99 14.45 + ++ +++ +*++ + Angle PHI TYR 95 -139.00 -105.00 7 4.46 13.69 + * + + ++ + Angle PSI TYR 95 143.00 163.00 8 4.65 17.40 ++++ + + * + Angle PHI GLU 96 -153.00 -121.00 19 12.95 31.59 ++++++ ++++++*++++++ Angle PSI GLU 96 127.00 161.00 11 5.56 17.96 +++* + ++ + +++ Angle PHI ARG 97 -111.00 -87.00 9 6.61 16.24 + * ++ ++ + + + Angle PSI ARG 97 117.00 137.00 10 9.48 34.37 + + + +++*+ ++ Angle PHI VAL 98 -133.00 -111.00 10 9.66 27.86 + + + +++*+ ++ Angle PSI VAL 98 130.00 160.00 11 6.32 18.11 + + ++ ++ +++*+ Angle PSI THR 99 123.00 143.00 10 7.26 20.44 + +* + + + + + ++ Angle PHI VAL 100 -143.00 -123.00 10 6.65 20.24 ++* + + + + +++ Angle PSI GLU 105 -55.00 -35.00 6 4.93 25.80 ++* + + + Angle PHI MET 111 -155.00 -93.00 6 2.99 12.45 + * ++ + + Angle PSI MET 111 134.00 158.00 9 5.62 15.28 *+ + + + + + ++ Angle PHI ALA 112 -118.00 -86.00 12 6.58 12.94 *+ ++ ++++ + + ++ Angle PSI ALA 112 120.00 144.00 6 3.61 15.54 + +*++ + Angle PHI VAL 113 -146.00 -126.00 7 4.48 24.08 + + +*++ + Angle PSI LYS 114 134.00 164.00 20 19.53 32.90 ++++++++++++*+++++++ Angle PHI THR 115 -163.00 -113.00 17 13.10 25.26 +++++++++++ *+ +++ + Angle PSI THR 115 124.00 174.00 14 8.80 26.87 ++++ ++ + ++* +++ + Angle PHI TYR 116 -124.00 -96.00 15 9.87 36.73 +++ ++++++++ + ++* Angle PSI TYR 116 108.00 138.00 20 23.00 33.40 +++++++++++*++++++++ Angle PHI MET 117 -145.00 -107.00 20 20.70 40.13 +++++++++++++++++++* Angle PHI TRP 118 -127.00 -59.00 6 3.97 31.55 + + + ++* Angle PSI TRP 118 117.00 157.00 19 15.71 40.88 + +++++++++++++++++* Angle PHI ILE 119 -72.00 -52.00 14 9.25 22.22 + +++++ + +++ +++ * Angle PSI ILE 119 -41.00 -21.00 7 5.46 27.10 + + *+ + ++ Angle PHI ASN 120 -104.00 -78.00 15 11.09 31.23 +++ +*+++++++ +++ Angle PSI ASN 120 -11.00 9.00 12 6.90 17.11 + + *+++ + +++ ++ Angle PHI GLU 133 -76.00 -56.00 8 4.74 11.27 + + * ++++ + Angle PSI GLU 133 -50.00 -30.00 15 10.91 29.17 ++ + +++ ++* ++++++ Angle PHI GLU 134 -78.00 -58.00 8 6.03 29.71 + * + + + + ++ Angle PSI GLU 134 -54.00 -34.00 9 10.15 37.69 + ++ + ++*++ Angle PHI TRP 135 -73.00 -53.00 8 6.65 25.98 + ++ + + *++ Angle PSI TRP 135 -52.00 -32.00 14 11.48 35.49 +*++ +++ +++ +++ + Angle PHI LYS 136 -73.00 -53.00 11 9.52 34.55 ++* + + +++ ++ + Angle PSI LYS 136 -52.00 -32.00 9 8.31 39.61 +++ + +*+ + + Angle PHI ARG 137 -74.00 -54.00 11 8.24 35.44 ++ + +++*++++ Angle PSI ARG 137 -51.00 -31.00 14 19.36 50.31 + +++++++ ++ + ++* Angle PHI LEU 138 -91.00 -71.00 14 19.06 42.81 + +++++++ +* + +++ Angle PSI LEU 138 -45.00 -15.00 11 20.38 52.45 * + + ++ +++++ + Angle PHI HIS 139 -107.00 -71.00 12 20.10 73.65 + + ++++ +*+++ + Angle PSI HIS 139 -41.00 -1.00 13 25.91 56.45 * +++++++ + + +++ Angle PHI LYS 140 -70.00 -50.00 14 13.54 54.59 + *++++++ + + ++++ Angle PSI LYS 140 -53.00 -33.00 9 5.13 16.10 + + ++++ + * + Angle PHI LYS 141 -73.00 -53.00 7 9.13 31.20 + ++*+ + + Angle PSI LYS 141 -51.00 -31.00 10 5.89 16.12 + + ++ + ++ +* + Angle PSI LYS 142 -49.00 -29.00 19 15.95 28.98 ++++++++++++ +++++*+ Angle PHI PHE 143 -76.00 -56.00 18 11.36 21.49 +++++++ +++++ ++*+++ Angle PSI PHE 143 -54.00 -34.00 10 6.67 13.93 ++ + + + * + + ++ Angle PHI ILE 144 -73.00 -53.00 15 10.72 32.40 +++ + + +++++++* ++ Angle PSI GLU 145 -51.00 -31.00 11 7.01 18.36 + ++++*+ ++ ++ Angle PHI THR 146 -79.00 -59.00 13 5.85 11.44 + + ++ +*++ +++++ Angle PSI THR 146 -48.00 -28.00 6 4.12 20.83 +++ * ++ Angle PHI PHE 147 -77.00 -57.00 9 8.80 24.32 + + +++ ++* + Angle PSI PHE 147 -50.00 -30.00 13 8.57 21.24 +++++ +* ++ +++ + Angle PHI LYS 148 -74.00 -54.00 7 5.84 26.85 +++ ++* + Angle PSI LYS 148 -48.00 -28.00 12 8.14 22.24 + + + +*+ + ++++ + Angle PHI LYS 149 -74.00 -54.00 14 7.62 17.95 + ++ +++ *+++ + +++ Angle PSI LYS 149 -48.00 -28.00 11 7.67 25.65 * ++ ++ + ++++ + Angle PHI ILE 150 -74.00 -54.00 13 5.73 16.62 +++ ++ +++ +*+++ Angle PHI MET 151 -76.00 -56.00 7 4.23 10.62 + + + + +* + 55 violated distance constraints. 112 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 7.69 +/- 1.03 A (6.07..9.59 A) Average heavy atom RMSD to mean : 8.40 +/- 1.03 A (6.63..10.28 A)