Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 50.89 53 0.0760 0.92 33 39.8 0.49 5710.8425 65.34 2 51.97 61 0.0928 1.05 30 40.9 0.40 4710.7168 54.16 3 52.25 72 0.1329 1.45 43 46.8 0.41 58 8.3687 41.48 4 53.79 70 0.1213 1.70 41 46.1 0.49 56 9.2816 43.68 5 55.21 68 0.1145 1.66 46 49.2 0.61 53 9.5743 40.63 6 55.39 75 0.1187 1.49 62 54.5 0.55 64 8.9070 42.79 7 56.75 65 0.0928 0.96 45 51.1 0.44 6710.7422 61.00 8 57.76 64 0.1192 1.63 57 50.5 0.56 64 9.7273 57.62 9 57.77 64 0.0867 0.85 36 44.7 0.39 6611.6216 61.24 10 57.84 61 0.1063 1.72 43 42.3 0.46 6110.8894 58.03 11 61.07 70 0.1390 1.63 49 50.1 0.60 57 9.3930 48.86 12 62.56 65 0.1015 1.43 47 45.9 0.59 5811.5120 59.96 13 62.65 55 0.1062 1.48 46 43.4 0.48 5711.4831 58.48 14 63.06 72 0.1087 1.26 37 40.9 0.40 5911.7942 56.39 15 63.07 71 0.1464 1.37 58 50.2 0.57 50 8.9743 47.13 16 63.12 71 0.1089 1.19 45 45.6 0.39 5911.4913 57.91 17 63.65 68 0.1065 1.52 35 45.1 0.54 5511.7379 66.51 18 64.89 60 0.1342 1.74 53 45.4 0.55 5710.5458 60.82 19 65.31 51 0.0898 1.65 36 42.7 0.48 5812.5085 66.38 20 65.47 56 0.1067 1.64 50 47.0 0.60 5911.6074 61.76 Ave 59.22 65 0.1104 1.42 45 46.1 0.50 5810.5859 55.51 +/- 4.70 7 0.0179 0.28 8 3.8 0.08 5 1.1511 8.21 Min 50.89 51 0.0760 0.85 30 39.8 0.39 47 8.3687 40.63 Max 65.47 75 0.1464 1.74 62 54.5 0.61 6712.5085 66.51 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 15 - QD PHE 50 5.35 6 0.07 0.49 + + + + + * peak 17 Upper QD1 LEU 15 - H GLY 49 5.50 12 0.24 0.73 * ++++++ + + + ++ peak 1181 Upper HB3 LEU 17 - HB3 HIS 18 5.50 15 0.41 0.96 + ++ *+++++++ +++ + peak 105 Upper QD1 LEU 17 - HD2 PRO 48 4.79 13 0.27 0.84 + ++ +++* ++ + + ++ peak 1554 QD1 LEU 17 - HD3 PRO 48 Upper QD2 LEU 17 - HD2 HIS 18 4.30 7 0.07 0.21 ++* + ++ + peak 498 Upper H HIS 18 - HD2 HIS 18 3.91 6 0.08 0.49 + * ++ ++ peak 854 Upper HD2 HIS 18 - HB3 ARG 97 5.50 13 0.18 0.60 +++++ + + ++ ++* + peak 689 Upper H ASN 19 - HB3 ARG 97 5.17 9 0.17 0.85 + + + *+++ ++ peak 216 Upper H ASN 19 - HD3 ARG 97 4.92 10 0.14 0.48 + ++ + +*++ ++ peak 211 Upper HA ASN 19 - HB3 LEU 76 4.93 6 0.11 1.05 ++ + + * + peak 112 Upper H VAL 20 - HB3 LEU 76 5.32 8 0.16 0.76 + + ++ * ++ + peak 520 Upper H VAL 20 - HB VAL 113 5.50 8 0.09 0.34 + + + + +* + + peak 808 Upper HA VAL 20 - H VAL 113 3.76 8 0.20 1.05 + + + ++ *+ + peak 891 Upper QG1 VAL 20 - QD PHE 21 3.88 14 0.20 0.68 ++++++++ *+ + + ++ peak 134 Upper QD PHE 26 - QG1 VAL 31 4.67 10 0.18 1.42 ++ ++ +* ++ ++ peak 1422 Upper HB2 ASP 30 - HB VAL 31 3.62 15 0.68 1.70 ++*++++ ++++ ++++ peak 44 Upper HB2 ASP 30 - H ILE 32 4.01 20 0.72 1.63 +++++++*++++++++++++ peak 1296 Upper HB2 ASP 30 - H VAL 34 4.44 9 0.25 1.41 + ++ *+ + + + + peak 397 Upper HB3 ASP 30 - H VAL 34 4.93 8 0.18 0.97 + * + ++ +++ peak 398 Upper HB VAL 31 - H ASN 33 3.43 15 0.55 1.74 + +++++ +++++ + +*+ peak 348 Upper HB VAL 31 - H VAL 34 4.31 9 0.46 1.27 ++++ + + * + + peak 404 Upper HB VAL 31 - HD3 PRO 124 4.87 7 0.35 1.63 ++++ * + + peak 1235 Upper H ILE 32 - HD3 PRO 124 3.52 11 0.19 0.64 +++++ ++ + *+ + peak 376 Upper HA ILE 32 - QG1 VAL 34 4.34 6 0.10 0.67 + + + + +* peak 1466 Upper H ASN 33 - HA ASP 123 3.46 10 0.19 0.66 +* ++++ ++ ++ peak 342 Upper HB2 ASN 33 - H ASP 123 4.88 10 0.18 0.63 +*+ ++ ++ +++ peak 233 Upper HB2 ASN 33 - H ASP 125 3.53 9 0.16 0.92 + ++++ *++ + peak 1093 Upper H VAL 34 - H ASP 125 5.50 8 0.22 1.29 +++ + + * + + peak 1099 Upper H ILE 42 - HG13 ILE 42 3.33 17 0.39 0.95 +*+++++ ++++++++++ peak 55 Upper QG2 ILE 42 - H VAL 75 5.50 6 0.09 0.66 +*+++ + peak 837 Upper HG12 ILE 42 - H VAL 75 5.08 6 0.08 0.35 + + ++* + peak 832 Upper HG13 ILE 42 - H VAL 75 4.62 8 0.14 0.56 + ++ + +*++ peak 829 Upper H VAL 43 - H VAL 75 4.01 6 0.20 0.91 + * ++ + + peak 830 Upper HB VAL 43 - H VAL 75 4.44 7 0.15 0.65 ++ + + *+ + peak 824 Upper QG2 VAL 43 - H VAL 75 4.23 8 0.08 0.28 ++ + ++ + *+ peak 831 Upper HA ALA 45 - HG2 MET 77 4.31 10 0.14 0.41 + + +++*++ ++ peak 1794 Upper H LEU 47 - HB2 MET 77 4.05 12 0.21 0.80 +++ + + + +++ ++* peak 663 Upper HB2 LEU 47 - H VAL 79 5.50 11 0.16 0.60 + + ++ +++ +*+ + peak 1511 Upper HG LEU 47 - H PHE 50 4.18 7 0.06 0.25 +++ +* + + peak 1734 Upper HG LEU 47 - QD PHE 50 3.47 14 0.31 0.86 ++++++ +++++++ * peak 176 Upper QD1 LEU 47 - H GLN 51 5.50 6 0.09 0.49 + + *+ + + peak 1173 Upper HA3 GLY 49 - HG3 GLU 85 4.42 6 0.17 1.47 + + + +* + peak 623 Upper H PHE 50 - H SER 66 4.76 15 0.18 0.41 +++++ + +* +++++++ peak 1258 Upper H PHE 50 - HG3 GLU 85 4.43 12 0.17 0.50 + ++++ *+ ++ + + + peak 353 Upper H PHE 50 - QD1 LEU 87 5.50 20 0.46 1.11 ++++++++++++++*+++++ peak 1735 Upper HB2 PHE 50 - QD1 LEU 87 5.04 8 0.14 0.56 + + + + + *++ peak 1570 HB3 PHE 50 - QD1 LEU 87 Upper QD PHE 50 - HB3 GLU 85 4.45 10 0.14 0.39 ++ +++ *+ + + + peak 175 Upper QD PHE 50 - HG3 GLU 85 3.29 6 0.10 0.64 + ++ + +* peak 174 Upper H LYS 68 - H GLY 69 4.43 7 0.06 0.22 + ++ + + *+ peak 521 Upper HB3 HIS 72 - HD21 ASN 107 4.46 7 0.09 0.30 + + ++ * + + peak 1550 Upper QD2 LEU 76 - HB2 ARG 97 3.14 12 0.32 1.19 +++ +++ + ++++ * peak 507 Upper QD2 LEU 76 - H THR 99 3.67 13 0.22 0.74 ++ +++ ++++ +* ++ peak 329 Upper H THR 80 - H GLU 83 4.32 10 0.19 0.72 +++ + + + + + *+ peak 873 Upper H GLU 85 - QG1 VAL 90 4.47 20 1.04 1.72 +++++++++*++++++++++ peak 1736 Upper HB2 LEU 87 - HA THR 115 5.50 6 0.29 1.52 + + + + * + peak 2308 Upper QD1 LEU 87 - QE TYR 116 4.96 8 0.17 0.80 + *+ ++ ++ + peak 526 Upper H ASP 88 - HA THR 115 4.69 6 0.06 0.24 + *+ + ++ peak 1110 Upper HA ASP 88 - H THR 115 4.15 10 0.29 1.48 ++ + + +* + +++ peak 549 Upper HA ASP 88 - QG2 THR 115 3.58 9 0.11 0.46 + ++ + +++ *+ peak 1979 Upper H ALA 89 - HA THR 115 5.00 15 0.34 0.84 ++++++*++ ++ + + ++ peak 1134 Upper QB ALA 89 - QG2 VAL 90 3.96 11 0.31 1.15 ++++ *+ ++ + ++ peak 1844 Upper H GLU 96 - HB VAL 113 5.50 16 0.36 1.43 + +++ +++ *++++++++ peak 440 Upper H GLU 96 - H ILE 119 5.50 13 0.23 0.68 + *+++ ++ ++ ++ ++ peak 889 Upper HA GLU 96 - HB ILE 119 5.50 11 0.21 0.57 + ++ + ++*++ ++ peak 1996 Upper HA GLU 96 - H ASN 120 5.50 7 0.09 0.50 + + + + + + * peak 1371 Upper HG2 ARG 97 - HE3 TRP 118 4.79 6 0.08 0.30 + + + + *+ peak 456 Upper H GLY 101 - H ILE 102 3.55 8 0.13 0.53 + ++ + ++*+ peak 578 Upper H ARG 104 - H SER 108 5.08 8 0.13 0.47 ++* + + + + + peak 615 Upper HA ASP 106 - H SER 108 3.55 6 0.10 0.47 ++ + + * + peak 604 Upper HD21 ASN 107 - H GLU 109 5.50 9 0.12 0.40 + + +++* +++ peak 1556 Upper HB3 MET 111 - H VAL 113 5.46 7 0.11 0.38 + + ++ * ++ peak 904 Upper HA TYR 116 - QE TYR 116 5.50 7 0.05 0.15 + * + + + + + peak 661 Upper H LYS 121 - HG3 LYS 121 3.98 6 0.13 0.61 ++ + + + * peak 1411 Upper H LYS 121 - H ALA 122 3.78 6 0.06 0.24 + +* + ++ peak 1222 Upper HD3 LYS 121 - H ASP 123 3.63 12 0.16 0.51 + + + *+ +++ ++++ peak 728 Upper HA ASP 123 - H ASP 125 3.89 9 0.11 0.48 + ++ + *+ + ++ peak 1087 Upper H ASP 125 - H MET 126 4.34 6 0.07 0.31 ++ + * ++ peak 1089 Upper H GLY 128 - H GLU 134 5.50 6 0.08 0.46 * ++ + + + peak 960 Upper HB2 PHE 132 - HG2 GLU 145 5.10 9 0.09 0.20 ++ ++ + ++ * + peak 1166 Upper H GLU 133 - H TRP 135 4.37 10 0.18 0.64 * ++++++ + ++ peak 1305 Upper HA GLU 133 - HA ILE 150 3.51 16 0.37 0.77 + +++++++*+++ ++ + + peak 962 Upper HB2 GLU 133 - H ILE 150 3.87 11 0.17 0.47 +++++++ *+ + + peak 1340 Upper HG3 GLU 133 - HA ILE 150 4.55 7 0.08 0.31 + ++ + ++ * peak 986 Upper H GLU 134 - HG2 GLU 134 3.92 6 0.07 0.44 * + ++ ++ peak 175 Upper HA GLU 134 - H ARG 137 3.89 6 0.08 0.49 * +++ + + peak 2111 Upper HB3 LYS 136 - H HIS 139 5.11 11 0.12 0.32 *++ +++++++ + peak 535 Upper H ARG 137 - HD3 LYS 141 4.40 10 0.14 0.41 ++ * +++++ + + peak 1374 Upper HB3 ARG 137 - H LYS 154 5.26 20 0.29 0.50 +++++++++*++++++++++ peak 258 Upper HG2 ARG 137 - H LYS 154 3.49 19 0.24 0.50 +++++++++*+++++++++ peak 256 Upper H ILE 144 - HA GLU 145 4.58 9 0.08 0.16 + *++ + + + + + peak 1086 Upper QD1 ILE 144 - HG2 GLU 145 4.47 7 0.08 0.40 + + + +++ * peak 388 VdW CD2 HIS 18 - C HIS 18 3.10 6 0.12 0.36 ++ + +* + VdW CG PHE 21 - C PHE 21 2.90 6 0.14 0.25 ++ * + + + VdW CB ASP 30 - H VAL 31 2.55 6 0.13 0.33 + + + * + + VdW CB VAL 31 - H ILE 32 2.55 8 0.13 0.29 ++ ++ + + * + VdW HA THR 39 - CD PRO 40 2.60 10 0.21 0.30 ++ +++ + ++ +* VdW CG1 ILE 42 - C ILE 42 2.90 12 0.21 0.33 + ++++ + + *+++ + VdW HA LEU 47 - CD PRO 48 2.60 14 0.25 0.31 + + * ++ + ++++ ++++ VdW O GLU 83 - N LEU 87 2.75 7 0.12 0.41 +++ *+++ VdW O ASN 86 - C LEU 87 2.80 11 0.18 0.34 ++ + ++++ +*++ VdW O ASN 86 - N ASP 88 2.75 7 0.16 0.54 + + + +++ * VdW O ASN 86 - N ALA 89 2.75 9 0.18 0.39 + ++++ + ++* VdW O ASN 86 - N VAL 90 2.75 11 0.18 0.40 ++++++ + + * + + VdW O ASN 86 - H VAL 90 1.80 6 0.11 0.42 ++*+ + + VdW O ASN 120 - CB LYS 121 2.90 6 0.17 0.60 + * + + ++ VdW HA ASP 123 - CD PRO 124 2.60 9 0.16 0.30 + + ++ +++* + VdW O GLU 133 - HB2 ARG 137 2.30 11 0.22 0.44 + ++*+ ++++ + + VdW C LYS 136 - H LEU 138 2.45 14 0.22 0.34 +++ *++ ++++++ + + VdW O HIS 139 - CB LYS 142 2.90 11 0.16 0.28 ++ + +++ + +++* VdW CB PHE 143 - H ILE 144 2.55 19 0.25 0.31 ++++ +++++*+++++++++ VdW CG2 ILE 144 - CD1 ILE 144 3.00 19 0.26 0.33 +++++++*++++++++ +++ VdW CG2 ILE 150 - C ILE 150 2.90 17 0.26 0.33 ++++ +++*+++ ++ ++++ Angle PSI HIS 18 138.00 158.00 6 4.89 17.26 + +*+ + + Angle PHI ASN 19 -138.00 -88.00 8 5.29 21.04 + + *+++ + + Angle PHI VAL 20 -133.00 -113.00 8 5.66 20.24 + ++++ * + + Angle PSI VAL 20 118.00 144.00 6 3.15 12.96 + +++ +* Angle PSI PRO 29 -39.00 -29.00 13 9.29 25.71 ++ +++++++* + ++ Angle PHI ASP 30 -76.00 -56.00 16 10.38 24.72 ++ + +++++++++++ +* Angle PSI ASP 30 -48.00 -28.00 13 27.11 56.39 ++ + ++ ++* +++++ Angle PHI VAL 31 -76.00 -56.00 20 33.75 61.76 +++++++++++++++++++* Angle PSI VAL 31 -53.00 -31.00 14 24.55 44.44 ++ + ++++ +++ *+ ++ Angle PHI ILE 32 -73.00 -53.00 17 41.00 66.51 ++ +++++++ +++ +*+++ Angle PSI ILE 32 -55.00 -35.00 10 4.90 19.21 + + + *++ + + + + Angle PHI ASN 33 -74.00 -54.00 9 5.70 24.11 ++ + + *+ + + + Angle PSI ASN 33 -52.00 -32.00 6 2.63 9.59 *++ + + + Angle PHI VAL 34 -81.00 -61.00 12 6.58 12.73 ++ ++++ +* ++ ++ Angle PSI VAL 34 -51.00 -31.00 8 5.02 26.24 + +* + +++ + Angle PSI ILE 42 124.00 144.00 10 5.75 17.15 +++++ ++*++ Angle PHI VAL 43 -132.00 -112.00 10 5.82 15.57 ++ +* ++ +++ + Angle PHI SER 44 -113.00 -77.00 7 3.08 8.65 ++ ++ ++ * Angle PHI ALA 45 -145.00 -125.00 6 3.70 17.38 + + *+ + + Angle PSI ALA 45 131.00 157.00 7 3.65 17.87 + ++ + + * + Angle PSI THR 46 118.00 138.00 10 4.74 11.02 + +++ + + + * ++ Angle PHI LEU 47 -131.00 -99.00 9 5.02 12.54 + * + + + ++++ Angle PSI PRO 48 133.00 147.00 7 4.21 10.69 +++ + + + * Angle PSI LYS 74 148.00 172.00 16 14.32 33.93 +++++++++ *+ + ++++ Angle PHI VAL 75 -138.00 -108.00 19 16.92 31.37 *++++++++++++ ++++++ Angle PSI VAL 75 116.00 146.00 12 7.30 17.92 + +++++ + * ++ ++ Angle PHI LEU 76 -116.00 -96.00 12 8.50 20.13 + +*+ + + ++ ++ ++ Angle PSI LEU 76 104.00 128.00 6 3.26 11.46 * + + + + + Angle PSI THR 80 159.00 179.00 8 5.21 23.10 + ++ + + * + + Angle PHI SER 81 -70.00 -50.00 6 3.00 11.87 + + + + +* Angle PHI ASP 82 -77.00 -57.00 6 3.93 23.12 + * + + ++ Angle PSI GLU 83 -49.00 -29.00 16 14.12 44.36 +++++ +++ ++++++ *+ Angle PHI LEU 84 -74.00 -54.00 12 10.96 66.38 ++ +++ +++++ *+ Angle PSI LEU 84 -52.00 -32.00 7 4.32 13.65 + ++ *+ ++ Angle PHI GLU 85 -75.00 -55.00 14 9.13 20.58 +++ ++++ +*++++ + Angle PSI GLU 85 -51.00 -31.00 7 9.28 49.70 + + + +++* Angle PHI ASN 86 -76.00 -56.00 6 3.79 14.71 + + + ++* Angle PSI ASN 86 -52.00 -32.00 19 23.53 58.95 ++++++++++++++++*++ Angle PHI LEU 87 -72.00 -52.00 16 16.06 60.82 +++++++++++ ++++* Angle PHI ASP 88 -72.00 -52.00 12 8.93 26.04 + ++ + + +++ ++ *+ Angle PHI ALA 89 -73.00 -53.00 12 7.33 18.66 + + +*+++ +++++ Angle PHI VAL 90 -76.00 -56.00 13 6.87 13.33 ++++++ ++ + * ++ + Angle PSI TYR 95 143.00 163.00 10 6.85 20.81 + + ++ + *++ ++ Angle PHI GLU 96 -153.00 -121.00 6 4.36 19.09 * + ++ + + Angle PHI VAL 98 -133.00 -111.00 8 4.03 17.27 + ++ *++++ Angle PSI VAL 113 147.00 173.00 7 5.97 20.16 + * ++ + + + Angle PHI LYS 114 -141.00 -95.00 6 5.87 24.71 + +++ * + Angle PSI LYS 114 134.00 164.00 19 21.11 36.71 +++++++++++ +*++++++ Angle PHI THR 115 -163.00 -113.00 20 24.59 39.10 ++++++++*+++++++++++ Angle PHI TYR 116 -124.00 -96.00 7 4.75 18.06 + + * + + + + Angle PSI TYR 116 108.00 138.00 19 15.46 30.84 +++ +++++++*++++++++ Angle PHI MET 117 -145.00 -107.00 20 14.86 31.76 +++++++++++*++++++++ Angle PSI TRP 118 117.00 157.00 19 10.23 15.80 +++++++++++*+++++ ++ Angle PHI ILE 119 -72.00 -52.00 14 7.77 18.17 +++ +++++++ ++ +* Angle PSI ILE 119 -41.00 -21.00 6 2.97 16.54 + +*+ + + Angle PHI ASN 120 -104.00 -78.00 7 3.86 13.16 *+ + ++ + + Angle PSI GLU 133 -50.00 -30.00 8 4.44 16.26 * +++ +++ + Angle PHI GLU 134 -78.00 -58.00 6 3.21 10.98 + *+ ++ + Angle PSI LYS 136 -52.00 -32.00 10 6.54 16.53 ++++++ + + * + Angle PSI ARG 137 -51.00 -31.00 20 15.24 21.07 ++*+++++++++++++++++ Angle PHI LEU 138 -91.00 -71.00 8 4.85 15.44 * ++++ + + + Angle PSI LEU 138 -45.00 -15.00 20 24.49 32.09 +++++++++*++++++++++ Angle PHI HIS 139 -107.00 -71.00 20 29.13 36.44 +++++++++*++++++++++ Angle PSI LYS 141 -51.00 -31.00 11 5.34 17.25 + ++ * + + +++++ Angle PHI LYS 142 -75.00 -55.00 20 8.37 12.23 +++++*++++++++++++++ Angle PSI LYS 142 -49.00 -29.00 6 3.73 7.39 +* + + + + Angle PSI PHE 143 -54.00 -34.00 20 40.15 46.75 ++++++++++*+++++++++ Angle PHI ILE 144 -73.00 -53.00 20 42.27 48.86 ++++++++++*+++++++++ Angle PSI GLU 145 -51.00 -31.00 10 5.05 15.05 + ++ +++ + * ++ Angle PHI THR 146 -79.00 -59.00 10 6.09 16.29 ++ + + *++ ++ + Angle PSI THR 146 -48.00 -28.00 15 8.72 16.10 ++++*++ +++ ++ +++ Angle PHI PHE 147 -77.00 -57.00 13 13.76 39.92 ++ + ++ +*++ ++++ Angle PSI PHE 147 -50.00 -30.00 19 15.88 31.40 +++++++++++ ++*+++++ Angle PHI LYS 148 -74.00 -54.00 10 9.42 28.06 + *++ +++ + + + Angle PSI LYS 148 -48.00 -28.00 18 15.82 38.15 ++++ +++++++++ *++++ Angle PHI LYS 149 -74.00 -54.00 19 14.33 36.73 +++++++++++ +++*++++ Angle PSI LYS 149 -48.00 -28.00 16 7.18 13.35 +++++*+++++ ++ +++ Angle PHI ILE 150 -74.00 -54.00 10 4.28 10.04 ++ + * +++ ++ + Angle PHI MET 151 -76.00 -56.00 10 3.96 9.25 ++ ++ + ++ *+ + Angle PHI GLU 152 -76.00 -56.00 6 3.72 7.75 *+ + + ++ Angle PSI CYS 153 -50.00 -30.00 18 9.47 15.35 ++++ ++++++*+++ ++++ 91 violated distance constraints. 81 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.72 +/- 1.62 A (4.84..11.48 A) Average heavy atom RMSD to mean : 7.30 +/- 1.64 A (5.57..12.32 A)