Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 126.74 2 0.0796 1.78 120 92.8 0.64 64 7.1657 29.63 2 129.76 2 0.0803 1.74 117 85.9 0.66 67 8.2675 36.25 3 160.42 5 0.0827 2.15 154 92.3 0.63 6611.9927 68.01 4 162.54 5 0.0929 3.46 128 93.0 0.57 68 8.6455 38.06 5 164.89 9 0.0963 2.59 122 92.1 0.70 62 7.7482 39.88 6 178.91 5 0.0918 3.41 147 98.4 0.58 7511.6331 65.73 7 196.50 8 0.0988 2.28 184 119.2 1.18 77 8.5566 38.57 8 197.46 7 0.1003 2.45 135 100.8 0.73 7611.1341 62.17 9 198.03 3 0.0891 2.38 174 115.1 0.75 9313.8247 50.61 10 200.02 7 0.0964 2.86 166 107.7 0.58 8912.3824 48.61 11 207.23 8 0.1017 2.23 174 111.1 0.72 8710.6828 47.33 12 210.56 8 0.1013 2.16 189 122.6 0.74 8410.5915 49.19 13 217.07 6 0.0973 3.34 186 118.4 0.65 8113.8772 89.21 14 219.91 9 0.1012 2.26 198 124.1 0.88 9112.2099 46.85 15 230.82 9 0.1082 3.19 204 123.7 0.72 8511.4755 55.01 16 232.62 7 0.1037 2.21 205 126.2 0.67 10312.8252 46.99 17 233.39 8 0.1023 3.03 215 128.1 0.67 8513.1796 76.76 18 234.43 11 0.1060 3.05 214 129.7 0.62 8411.5865 48.09 19 236.15 9 0.1076 4.17 228 138.0 0.87 8510.1809 41.25 20 236.15 7 0.1021 4.54 211 132.0 1.04 8612.8280 61.57 Ave 198.68 7 0.0970 2.76 174 112.5 0.73 8011.0394 51.99 +/- 33.70 2 0.0083 0.74 35 15.6 0.15 11 1.9773 14.39 Min 126.74 2 0.0796 1.74 117 85.9 0.57 62 7.1657 29.63 Max 236.15 11 0.1082 4.54 228 138.0 1.18 10313.8772 89.21 Cut 1.50 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG LEU 17 - H ALA 112 3.98 8 1.51 2.03 + + + +++ +* peak 33 HG2 ARG 38 - H ALA 112 HB2 LEU 47 - H ALA 112 H GLY 78 - H ALA 112 H THR 99 - H ALA 112 H GLY 101 - H ALA 112 Upper HA VAL 31 - HB ILE 32 3.83 16 1.65 2.28 +++++++ +++ +*+ +++ peak 2148 HA VAL 31 - HG3 PRO 157 Upper HA MET 35 - HZ PHE 147 3.46 15 1.87 2.45 +++++*+++++ ++ ++ peak 257 HA PHE 147 - HZ PHE 147 Upper QD PHE 50 - HB2 ASN 86 3.84 6 0.93 2.34 ++ + ++ * peak 1636 HB2 ASN 86 - HD21 ASN 162 QG1 VAL 31 - H ARG 38 H ARG 38 - HB2 LEU 138 H ARG 38 - QD1 ILE 150 Upper QD PHE 50 - HB3 ASN 86 3.70 12 2.01 4.54 +++ + ++ + + +++* peak 2180 HB3 ASN 86 - HD21 ASN 162 QD PHE 50 - QD1 LEU 87 Upper HB3 GLN 51 - HA ASN 86 3.99 8 1.29 2.26 + ++ + +*+ + peak 229 HA ASP 37 - HG LEU 87 HA ASN 86 - HG LEU 87 VdW N HIS 18 - CD2 HIS 18 3.05 16 0.32 0.45 +++++++ +*+ ++++++ VdW HA VAL 20 - O LYS 114 2.30 6 0.11 0.40 + + + + + * VdW HA ASP 28 - CD PRO 29 2.60 10 0.14 0.30 +++ + * + +++ + VdW CG2 ILE 32 - C ILE 32 2.90 11 0.19 0.33 ++ ++ + ++* + ++ VdW CA ASN 33 - HA ASP 37 2.60 8 0.14 0.41 +++ ++ + * + VdW HA ASN 33 - CA ASP 37 2.60 9 0.18 0.62 +++ ++ ++ * + VdW HA ASN 33 - HA ASP 37 2.00 9 0.21 0.62 +++ +* ++ + + VdW O LEU 36 - CB ASP 37 2.90 13 0.27 0.58 + ++++ +*++ +++ + VdW O LEU 36 - HB2 ASP 37 2.30 6 0.10 0.32 + ++* + + VdW HA THR 39 - CD PRO 40 2.60 11 0.18 0.30 +*++ + + + ++ ++ VdW CG1 ILE 42 - C ILE 42 2.90 8 0.16 0.33 *+ + + +++ + VdW N VAL 43 - CG2 VAL 43 2.85 7 0.09 0.24 +*+ ++ + + VdW CG1 VAL 43 - C VAL 43 2.90 8 0.13 0.33 +++ ++ * ++ VdW O VAL 43 - HA LYS 74 2.30 8 0.15 0.54 +++ ++ + +* VdW O VAL 43 - N VAL 75 2.75 8 0.20 0.62 ++ + + *+ + + VdW O ALA 45 - HA HIS 72 2.30 6 0.13 0.42 + ++ + + * VdW HA LEU 47 - CD PRO 48 2.60 10 0.19 0.31 +++++ +* ++ + VdW CG LEU 47 - O LEU 47 2.90 6 0.10 0.32 + + + *++ VdW CD1 LEU 47 - C LEU 47 3.10 12 0.23 0.47 * +++++ ++ + + ++ VdW CD1 LEU 47 - O LEU 47 2.90 6 0.17 0.67 + ++ +* + VdW O LEU 47 - HA GLU 70 2.30 6 0.11 0.56 ++ ++ + * VdW O GLY 49 - HA PRO 65 2.30 7 0.12 0.37 +* + ++ + + VdW O GLY 49 - N SER 66 2.75 9 0.13 0.36 +* ++++ + ++ VdW HA PHE 50 - H SER 66 1.95 6 0.11 0.43 * + + + + + VdW O PHE 50 - N GLU 70 2.75 9 0.22 0.74 + ++ +* + +++ VdW HG3 GLN 51 - C GLN 51 2.50 6 0.13 0.41 + + + +* + VdW HB2 PHE 53 - CG1 VAL 64 2.60 6 0.12 0.32 +*+ ++ + VdW N TYR 60 - HD2 PRO 61 2.45 7 0.17 0.65 + ++ +* + + VdW CB TYR 60 - CD PRO 61 3.20 14 0.22 0.34 +++++ ++ *++++++ VdW N VAL 64 - CG1 VAL 64 2.85 9 0.16 0.24 + *+++ ++ + + VdW CG2 VAL 64 - C VAL 64 2.90 15 0.23 0.33 + + +*++++++++ ++ + VdW CG1 VAL 75 - C VAL 75 2.90 10 0.16 0.33 + ++ + + ++*+ + VdW CG1 VAL 79 - C VAL 79 2.90 10 0.14 0.33 + + *+++ + + + + VdW CG1 VAL 79 - O VAL 79 2.90 10 0.20 0.76 + + +*+ + + + + + VdW C THR 80 - H ASP 82 2.45 6 0.13 0.31 *+ + + ++ VdW O SER 81 - CB GLU 85 2.90 12 0.22 0.46 ++ ++ ++ + + +*+ + VdW O VAL 98 - HA LYS 114 2.30 12 0.25 0.65 + +++ +++ + +*++ VdW HA THR 99 - O VAL 113 2.30 9 0.16 0.51 ++ ++* + ++ + VdW CG2 THR 99 - C THR 99 2.90 16 0.25 0.31 ++ ++++++*+ +++ +++ VdW HA2 GLY 101 - C MET 111 2.50 8 0.13 0.32 ++++ ++ * + VdW N ILE 102 - CG2 ILE 102 2.85 8 0.17 0.25 ++ * + +++ + VdW N ILE 102 - O MET 111 2.75 7 0.14 0.25 +++ * + + + VdW CG1 ILE 102 - C ILE 102 2.90 16 0.24 0.33 +++++*+ ++++++ ++ + VdW HG12 ILE 102 - C ILE 102 2.50 8 0.15 0.41 +++++ +* + VdW CD1 ILE 102 - O ILE 102 2.90 8 0.12 0.38 ++++ + * ++ VdW CG1 VAL 103 - C VAL 103 2.90 8 0.14 0.31 + + + ++ +* + VdW CG1 VAL 103 - N ARG 104 3.05 9 0.15 0.39 +++++ +* ++ VdW O VAL 103 - C ARG 104 2.80 9 0.18 0.44 + * ++ + ++++ VdW O VAL 103 - O ARG 104 2.60 6 0.17 0.63 +++*+ + VdW CG2 ILE 119 - C ILE 119 2.90 7 0.13 0.33 + ++++ * + VdW CG1 ILE 119 - C ILE 119 2.90 6 0.08 0.33 + ++ *+ + VdW O ASN 120 - C LYS 121 2.80 7 0.12 0.46 ++ +* + + + VdW O LYS 141 - N GLU 145 2.75 15 0.30 0.66 *++++++ + +++++++ VdW O LYS 141 - CA GLU 145 2.90 6 0.16 0.44 + + + +*+ VdW CG2 ILE 144 - C ILE 144 2.90 19 0.28 0.33 +*+++++++++++ ++++++ VdW CG2 ILE 144 - O ILE 144 2.90 10 0.22 0.37 ++++ + + ++ *+ VdW O ILE 144 - C GLU 145 2.80 15 0.25 0.36 +++++ +++++++* ++ VdW O ILE 144 - N THR 146 2.75 6 0.12 0.39 + +*++ + VdW O ILE 144 - N PHE 147 2.75 17 0.36 0.58 ++++++++++++++ * ++ VdW O ILE 144 - H PHE 147 1.80 13 0.22 0.60 +++++++++ + * ++ VdW CG GLU 145 - C GLU 145 2.90 8 0.11 0.24 + + *+ + + ++ VdW HG3 GLU 145 - C GLU 145 2.50 6 0.12 0.39 + * + + ++ VdW O GLU 145 - N LYS 149 2.75 16 0.30 0.46 +++++++++* + + ++++ VdW O GLU 145 - CB LYS 149 2.90 8 0.16 0.38 + +++ ++*+ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.30 0.33 +++++++++++*++++++++ Angle PHI HIS 18 -140.00 -116.00 6 3.17 12.22 + * + +++ Angle PSI HIS 18 139.00 159.00 17 10.56 21.36 + ++++++++ +++ +*+++ Angle PHI ASN 19 -143.00 -93.00 9 5.73 25.95 ++ ++ + +++ * Angle PHI VAL 20 -132.00 -112.00 11 6.32 18.24 ++ + ++ + + + + *+ Angle PSI VAL 20 124.00 144.00 13 8.01 23.66 ++ ++++ +++* + ++ Angle PHI PHE 21 -129.00 -95.00 11 10.40 46.99 ++ + + ++ + *+ ++ Angle PSI PHE 21 124.00 148.00 8 4.99 25.06 + + + +++ +* Angle PHI VAL 22 -139.00 -103.00 7 4.89 24.98 + + *+ + + + Angle PSI SER 25 -36.00 -8.00 6 3.90 30.15 * + + + + + Angle PSI PRO 29 -37.00 -25.00 9 4.46 13.66 + *+++ + +++ Angle PHI ILE 32 -73.00 -53.00 10 6.48 19.22 ++ + ++++++ * Angle PSI ILE 32 -54.00 -34.00 12 9.91 34.89 +++ + +++ + +*+ + Angle PHI ASN 33 -74.00 -54.00 9 5.44 27.51 +++ ++++ *+ Angle PSI ASN 33 -52.00 -32.00 13 15.99 67.99 +* + ++ +++++ +++ Angle PHI VAL 34 -81.00 -61.00 13 16.37 68.01 + * ++ +++++++ + + Angle PSI VAL 34 -51.00 -31.00 8 7.35 33.75 ++ + + ++* + Angle PHI MET 35 -78.00 -58.00 16 14.38 47.55 + ++ ++ +++*+++++++ Angle PSI MET 35 -35.00 -15.00 13 9.88 25.56 +++++++* ++++ + Angle PHI LEU 36 -115.00 -83.00 14 9.09 27.48 ++ ++++++++ +++ * Angle PSI LEU 36 -34.00 10.00 11 7.34 22.76 ++ + ++ + ++* ++ Angle PSI THR 39 120.00 150.00 16 18.74 49.19 + ++++++++* +++ +++ Angle PSI PRO 40 116.00 150.00 19 13.38 30.11 ++ ++++++++++++++*++ Angle PSI GLU 41 100.00 140.00 7 4.60 16.69 ++* + ++ + Angle PSI ILE 42 123.00 143.00 12 6.54 20.51 +++++ + ++* ++ + Angle PSI VAL 43 120.00 146.00 17 11.96 32.57 ++++ *++++++++++++ Angle PHI SER 44 -115.00 -77.00 16 12.78 27.13 + *+++ +++++++++++ Angle PSI SER 44 123.00 143.00 6 4.46 31.82 ++ +* + + Angle PHI ALA 45 -145.00 -125.00 13 7.60 35.39 + ++ ++++ + *++++ Angle PSI ALA 45 131.00 157.00 14 9.10 33.52 + + +++ ++++*++++ Angle PHI THR 46 -134.00 -92.00 7 4.60 15.65 + + + ++ *+ Angle PSI THR 46 118.00 138.00 8 5.59 22.80 ++ + +*++ + Angle PSI LEU 47 94.00 144.00 7 4.87 18.73 ++ + ++ +* Angle PSI PRO 48 133.00 151.00 15 12.97 38.39 ++ +++ +++++++* ++ Angle PSI PHE 50 145.00 175.00 7 5.79 30.65 + + +*++ + Angle PSI GLN 51 141.00 167.00 10 4.61 18.73 * +++ + ++++ + Angle PHI ARG 52 -138.00 -98.00 18 14.77 26.60 ++++++++ +++++* ++++ Angle PSI ARG 52 114.00 144.00 18 12.74 26.15 +*++++++ +++++++++ + Angle PHI CYS 62 -151.00 -119.00 6 3.40 14.98 * + +++ + Angle PSI CYS 62 148.00 170.00 12 9.04 27.06 + + + ++ + + *++++ Angle PHI ILE 63 -151.00 -129.00 9 11.07 55.01 + ++ + *++ ++ Angle PHI VAL 64 -148.00 -124.00 6 4.23 20.99 + + ++* + Angle PSI GLU 67 -36.00 -14.00 8 4.92 21.17 ++ ++ + ++* Angle PHI LYS 68 -104.00 -84.00 9 4.60 21.83 + ++ ++ + + + * Angle PSI LYS 68 -4.00 20.00 11 5.42 13.10 +++ + +* ++ + + + Angle PHI VAL 71 -144.00 -114.00 15 13.73 38.97 ++ + ++++ *++++++ + Angle PSI VAL 71 120.00 142.00 6 5.14 22.76 * + + + + + Angle PHI HIS 72 -126.00 -76.00 10 8.50 61.57 + ++ ++ ++ + +* Angle PSI HIS 72 117.00 165.00 7 4.31 12.91 +* +++ ++ Angle PHI LYS 74 -145.00 -123.00 6 5.64 30.23 + + ++* + Angle PSI LYS 74 142.00 168.00 10 6.42 24.34 ++ + +++ +++* Angle PHI VAL 75 -136.00 -112.00 10 8.35 48.09 + + + + +++++* Angle PSI VAL 75 117.00 149.00 10 5.98 19.78 + *++ +++++ + Angle PHI LEU 76 -116.00 -96.00 9 4.86 17.30 + + ++ ++ +* + Angle PSI LEU 76 104.00 128.00 11 5.56 12.61 + + * ++ + +++ ++ Angle PHI THR 80 -117.00 -71.00 6 3.16 12.09 * +++ + + Angle PSI THR 80 159.00 179.00 10 7.14 21.43 ++++ + ++ * ++ Angle PSI SER 81 -48.00 -28.00 11 9.07 22.04 ++ + *++ + ++ + + Angle PHI ASP 82 -77.00 -57.00 18 14.85 50.42 +++++++ *+++ +++++++ Angle PSI ASP 82 -52.00 -32.00 6 3.55 11.74 * ++ + + + Angle PHI GLU 83 -78.00 -58.00 13 9.29 29.62 ++++ + + *+ +++ + + Angle PSI GLU 83 -49.00 -29.00 14 8.59 19.47 + ++ +++*+++ ++ ++ Angle PSI LEU 84 -51.00 -31.00 10 7.22 21.70 + + ++ + + + ++* Angle PHI GLU 85 -74.00 -54.00 8 6.10 38.39 + + *+ + ++ + Angle PSI GLU 85 -50.00 -30.00 6 5.55 50.61 + +* + + + Angle PHI ASN 86 -75.00 -55.00 6 5.04 41.41 + +* + + + Angle PSI ASN 86 -49.00 -29.00 12 10.72 35.76 + + +++++* +++ + Angle PHI LEU 87 -71.00 -51.00 13 9.41 27.06 ++ +++ ++ +* +++ + Angle PSI LEU 87 -52.00 -32.00 6 2.56 12.07 + ++ + + * Angle PHI ASP 88 -73.00 -53.00 9 9.28 36.97 + *+ +++ ++ + Angle PHI ALA 89 -77.00 -57.00 7 4.86 24.51 + + +++ + * Angle PSI ALA 89 -47.00 -27.00 6 4.32 16.30 + +*+ + + Angle PSI VAL 90 -57.00 -37.00 10 5.92 27.19 ++ ++ ++* ++ + Angle PHI GLU 91 -77.00 -57.00 9 5.28 19.65 + + +++ *++ + Angle PHI TYR 95 -144.00 -114.00 6 4.50 24.31 + + + + * + Angle PSI TYR 95 142.00 162.00 11 10.84 29.47 ++++ ++ + *+ ++ Angle PHI GLU 96 -157.00 -125.00 18 12.77 31.33 +++++++++ +++++++*+ Angle PSI GLU 96 129.00 163.00 7 4.44 26.40 + + +++ + * Angle PHI VAL 98 -133.00 -111.00 7 3.23 15.98 + ++ ++ * + Angle PSI VAL 98 130.00 160.00 8 6.25 23.60 + + + + ++ *+ Angle PHI THR 99 -111.00 -87.00 11 8.00 33.68 + ++++ * ++ +++ Angle PHI VAL 100 -145.00 -125.00 12 5.77 15.52 + +*+ + +++ + +++ Angle PSI VAL 100 151.00 171.00 18 13.47 34.29 +++++++++++ +++*++ + Angle PHI ILE 102 -142.00 -112.00 7 4.22 14.85 *+ ++ + ++ Angle PHI VAL 103 -130.00 -84.00 16 10.99 25.79 +++++ ++++ + ++*+++ Angle PSI VAL 103 108.00 152.00 17 9.27 26.53 +++ +++++*+++ + ++++ Angle PSI GLU 105 -55.00 -35.00 7 4.54 19.80 + ++ + + *+ Angle PHI LYS 110 -109.00 -67.00 11 6.88 17.62 +++*++ +++++ Angle PHI ALA 112 -119.00 -87.00 16 15.85 29.16 ++++++ ++++*+++++ Angle PHI VAL 113 -146.00 -126.00 6 3.76 13.62 + + + *++ Angle PSI VAL 113 147.00 173.00 10 7.05 24.87 +++ + + + ++*+ Angle PHI LYS 114 -141.00 -95.00 6 3.28 23.06 + + ++ * + Angle PSI LYS 114 134.00 164.00 14 9.50 27.41 ++ + +++++*++ ++ + Angle PHI TYR 116 -125.00 -97.00 10 7.18 29.89 ++* + + + + ++ + Angle PHI MET 117 -141.00 -103.00 9 8.77 36.38 ++++++ + * + Angle PSI MET 117 113.00 151.00 13 9.74 33.47 ++++ +++* ++ +++ Angle PHI TRP 118 -103.00 -65.00 13 8.25 30.21 ++++ +++ ++ ++ *+ Angle PSI TRP 118 113.00 153.00 10 6.32 21.97 +++ ++++ *+ + Angle PHI ILE 119 -78.00 -50.00 17 14.20 31.97 + ++++++++++*++ +++ Angle PHI ASN 120 -107.00 -79.00 9 4.19 17.78 +++++ +* ++ Angle PSI ASN 120 -9.00 11.00 7 3.15 11.74 + ++ *+ + + Angle PSI PHE 132 -54.00 -34.00 6 8.88 44.71 *+ + +++ Angle PHI GLU 133 -73.00 -53.00 8 9.42 42.92 + *+ +++ ++ Angle PSI GLU 133 -49.00 -29.00 14 11.61 34.33 +*++ + +++++++ + + Angle PHI GLU 134 -77.00 -57.00 12 9.09 33.98 +* +++ ++++ ++ + Angle PSI GLU 134 -50.00 -30.00 11 9.29 39.96 ++ *+++ +++ ++ Angle PHI TRP 135 -74.00 -54.00 11 7.25 31.81 ++ + ++* + ++++ Angle PSI TRP 135 -52.00 -32.00 13 10.06 30.73 +++ + ++ +*+++++ Angle PHI LYS 136 -72.00 -52.00 13 8.96 23.57 * ++ ++ ++++ + ++ + Angle PSI LYS 136 -49.00 -29.00 15 17.89 89.21 + + ++++ +*+++++++ Angle PHI ARG 137 -74.00 -54.00 13 15.04 47.14 +++ + ++ +++++ *+ Angle PSI ARG 137 -51.00 -31.00 7 8.25 50.10 + +*+ ++ + Angle PHI LEU 138 -91.00 -71.00 11 10.16 42.97 + +*++++++ + + Angle PSI LEU 138 -45.00 -15.00 17 23.43 76.76 +++ +++++++ +++*+++ Angle PHI HIS 139 -115.00 -77.00 11 15.11 48.24 + ++++* + +++ + Angle PSI HIS 139 -37.00 5.00 13 16.09 65.73 +++ * + ++ ++ ++++ Angle PHI LYS 140 -70.00 -50.00 14 14.24 61.05 ++ + * + ++++++ ++ + Angle PSI LYS 140 -53.00 -33.00 13 13.17 64.17 + +++++*+++++ + Angle PHI LYS 141 -75.00 -55.00 8 9.62 33.30 * + ++ ++ + + Angle PSI LYS 141 -50.00 -30.00 14 12.29 49.50 +++ ++++++++ + +* Angle PHI LYS 142 -75.00 -55.00 12 7.16 22.45 +++ ++* +++ + + + Angle PSI LYS 142 -49.00 -29.00 14 10.58 19.58 + +++ ++++++ +*++ Angle PHI PHE 143 -76.00 -56.00 13 8.46 22.74 + ++ + ++ +* ++ + ++ Angle PHI ILE 144 -73.00 -53.00 11 8.65 44.09 + + ++ +*++++ + Angle PSI ILE 144 -54.00 -34.00 19 33.08 45.83 ++++++++++++++*++++ Angle PHI GLU 145 -72.00 -52.00 20 17.98 27.97 +++++++++++++++*++++ Angle PSI GLU 145 -51.00 -31.00 8 4.75 18.37 ++ + ++ ++* Angle PHI THR 146 -81.00 -61.00 16 8.09 14.51 ++ +++ ++++ +++*+++ Angle PHI PHE 147 -76.00 -56.00 18 14.22 30.69 ++++++++++ +*++++++ Angle PHI LYS 148 -74.00 -54.00 12 9.60 20.52 +*++ ++++ + + ++ Angle PSI LYS 148 -49.00 -29.00 11 5.89 21.39 + + ++++ +*++ + Angle PSI LYS 149 -49.00 -29.00 14 6.94 22.66 ++ +++*+++ +++++ 6 violated distance constraints. 65 violated van der Waals constraints. 131 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 8.51 +/- 1.82 A (5.56..12.28 A; 20 structures) Average heavy atom RMSD to mean : 8.89 +/- 1.80 A (6.25..13.05 A; 20 structures)