Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 167.48 7 0.0872 3.19 148 100.7 0.66 72 9.5306 48.16 2 174.27 7 0.0916 3.18 154 100.7 0.50 66 8.8822 39.03 3 175.54 8 0.0881 2.39 153 98.8 0.61 7610.7669 46.17 4 185.66 3 0.0914 1.89 166 108.5 0.60 8610.7651 48.71 5 189.59 6 0.0906 2.14 162 113.1 0.64 8511.2101 49.82 6 191.75 5 0.0899 1.97 134 100.1 0.73 8612.9619 66.94 7 195.56 7 0.0934 2.38 161 104.6 0.73 8011.2507 60.33 8 201.76 1 0.0844 2.09 151 103.2 0.68 8315.1322 76.68 9 202.29 4 0.0860 1.94 181 111.7 0.92 10014.1997 71.96 10 203.58 4 0.0897 2.32 218 132.7 0.83 8811.4612 45.61 11 204.70 6 0.0936 2.19 181 110.5 0.63 7912.2789 53.47 12 204.97 7 0.0938 1.98 180 116.6 0.72 7811.1616 61.75 13 205.19 7 0.0958 2.42 171 105.4 0.87 8211.4037 52.57 14 206.69 7 0.0938 2.03 162 109.5 0.71 7712.8510102.93 15 208.92 10 0.0996 2.44 173 112.0 0.74 68 9.9457 41.30 16 211.03 8 0.0946 2.42 186 120.8 0.94 8411.2260 40.98 17 214.45 9 0.1001 2.48 177 115.7 0.67 8010.6677 44.49 18 221.02 9 0.1004 2.42 183 116.5 0.64 7611.6316 55.61 19 221.58 7 0.0905 2.16 199 129.8 0.91 8913.6890 88.11 20 221.65 6 0.0931 2.62 234 138.0 0.76 8812.3837 59.56 Ave 200.38 6 0.0924 2.33 174 112.4 0.72 8111.6700 57.71 +/- 15.24 2 0.0043 0.35 23 10.8 0.12 8 1.5054 16.25 Min 167.48 1 0.0844 1.89 134 98.8 0.50 66 8.8822 39.03 Max 221.65 10 0.1004 3.19 234 138.0 0.94 10015.1322102.93 Cut 1.50 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA VAL 31 - HB ILE 32 3.83 17 1.57 2.01 +++++++ +++++*+ ++ + peak 2148 HA VAL 31 - HG3 PRO 157 Upper QG1 VAL 34 - H LEU 84 3.66 6 0.96 1.83 + * + + ++ peak 357 QG1 VAL 34 - H ASP 106 QG1 VAL 34 - H LYS 148 H PHE 50 - QD PHE 53 H PHE 50 - QE PHE 53 Upper HA MET 35 - HZ PHE 147 3.46 12 1.49 2.42 ++ + + ++ + +++*+ peak 257 HA PHE 147 - HZ PHE 147 Upper H PHE 50 - HB2 PHE 53 4.10 6 1.06 2.48 + + + + *+ peak 667 HB2 PHE 53 - HZ2 TRP 118 HB2 PHE 53 - H ASN 120 H GLU 83 - HA GLU 94 H GLU 85 - HA GLU 94 H VAL 90 - HA GLU 94 Upper QD1 LEU 87 - HB VAL 100 3.21 11 1.41 2.44 ++ ++++ + +*+ + peak 285 QD1 LEU 87 - HB ILE 150 QD1 LEU 87 - HB2 PRO 157 HG2 GLN 51 - H LYS 148 HG LEU 76 - H LYS 148 HB3 ARG 137 - H LYS 148 VdW CA LEU 15 - CD1 LEU 15 3.00 7 0.12 0.27 + ++ + * + + VdW CB LEU 17 - HA2 GLY 78 2.60 6 0.14 0.44 + ++ ++ * VdW N HIS 18 - CD2 HIS 18 3.05 13 0.22 0.44 +++++ ++ +++*+ + VdW HA ASN 19 - O LEU 76 2.30 7 0.17 0.55 + + *+ + ++ VdW N VAL 20 - CG2 VAL 20 2.85 7 0.08 0.25 *+ ++ +++ VdW O VAL 20 - N LEU 76 2.75 11 0.26 0.70 ++++ + ++++ +* VdW HA ASP 28 - CD PRO 29 2.60 11 0.18 0.31 ++* ++ + + ++++ VdW CG2 ILE 32 - C ILE 32 2.90 9 0.17 0.31 + +*++ + + + + VdW O ILE 32 - N LEU 36 2.75 6 0.12 0.40 * ++ + + + VdW O ILE 32 - H LEU 36 1.80 6 0.10 0.32 + +* + + + VdW N VAL 34 - CG2 VAL 34 2.85 8 0.10 0.24 ++ + + + * ++ VdW H VAL 34 - CG2 VAL 34 2.55 6 0.12 0.34 ++ + + + * VdW O LEU 36 - CB ASP 37 2.90 6 0.15 0.40 ++ + * + + VdW HA THR 39 - CD PRO 40 2.60 16 0.23 0.30 ++++++++*++ + +++ + VdW CG2 ILE 42 - HB VAL 75 2.60 7 0.16 0.65 + + + *+ ++ VdW N VAL 43 - CG1 VAL 43 2.85 7 0.11 0.24 + + ++* ++ VdW CG2 VAL 43 - C VAL 43 2.90 11 0.16 0.33 + + + ++* + ++++ VdW N LEU 47 - O VAL 71 2.75 7 0.12 0.42 +++ + + + * VdW HA LEU 47 - CD PRO 48 2.60 12 0.20 0.31 + +++++ + ++* + + VdW CD1 LEU 47 - C LEU 47 3.10 7 0.17 0.53 + + + + * + + VdW CD1 LEU 47 - O LEU 47 2.90 7 0.17 0.67 + ++* + ++ VdW CD2 LEU 47 - C LEU 47 3.10 6 0.15 0.54 + + ++ * + VdW HA2 GLY 49 - O SER 66 2.30 6 0.08 0.28 + ++ ++* VdW HA3 GLY 49 - HA PRO 65 2.00 7 0.11 0.52 + *+ ++ ++ VdW O GLN 51 - CD1 ILE 63 2.90 6 0.10 0.44 * +++++ VdW N TYR 60 - HD2 PRO 61 2.45 10 0.16 0.30 +++ +++ + * ++ VdW H TYR 60 - HD2 PRO 61 1.95 7 0.14 0.46 + *+ ++++ VdW CB TYR 60 - CD PRO 61 3.20 16 0.28 0.56 ++ ++*++++++++ +++ VdW CG2 ILE 63 - C ILE 63 2.90 10 0.18 0.33 ++ ++ ++ * +++ VdW CB VAL 64 - HD2 PRO 65 2.60 10 0.18 0.42 * + ++ ++ + + ++ VdW HB VAL 64 - HD2 PRO 65 2.00 12 0.24 0.66 *+ + ++ ++ + + ++ + VdW CG2 VAL 64 - C VAL 64 2.90 13 0.19 0.32 + ++++ ++ ++ *+++ VdW O GLY 78 - C VAL 79 2.80 6 0.13 0.43 + +* + + + VdW O GLY 78 - O VAL 79 2.60 8 0.14 0.51 ++ + +++ *+ VdW CG1 VAL 79 - C VAL 79 2.90 12 0.20 0.33 ++ + *++ ++++++ VdW CG1 VAL 79 - HG LEU 84 2.60 6 0.12 0.43 * + +++ + VdW C THR 80 - H ASP 82 2.45 6 0.15 0.44 +* + ++ + VdW O SER 81 - CB GLU 85 2.90 7 0.14 0.37 + + ++ + *+ VdW O SER 81 - HB2 GLU 85 2.30 8 0.16 0.35 + ++ ++ + + * VdW C GLU 85 - H LEU 87 2.45 6 0.09 0.39 + + + + +* VdW CG1 VAL 90 - C VAL 90 2.90 6 0.10 0.31 + + * + + + VdW N VAL 98 - O THR 115 2.75 7 0.15 0.65 + ++ ++ * + VdW CG2 THR 99 - C THR 99 2.90 8 0.19 0.29 +++ + +++ * VdW CG2 THR 99 - O THR 99 2.90 7 0.14 0.37 + ++ * + + + VdW O ILE 102 - N MET 111 2.75 9 0.18 0.61 ++ ++ *+ + ++ VdW C LYS 114 - CG2 THR 115 3.10 7 0.13 0.30 +* + ++ + + VdW N THR 115 - CG2 THR 115 2.85 6 0.12 0.24 + + + * + + VdW CG TRP 118 - O TRP 118 2.90 7 0.13 0.51 +++ + +*+ VdW CG2 ILE 119 - C ILE 119 2.90 7 0.12 0.32 * ++ + + ++ VdW CG1 ILE 119 - C ILE 119 2.90 6 0.09 0.31 + *+ + + + VdW CE2 TRP 130 - HB2 PHE 132 2.60 8 0.13 0.36 * + ++ +++ + VdW CG PHE 132 - C PHE 132 2.90 9 0.18 0.25 + ++ ++ + * ++ VdW CD1 PHE 132 - C PHE 132 3.10 8 0.14 0.44 + +* + +++ + VdW O LYS 141 - CB GLU 145 2.90 6 0.15 0.45 + ++ *++ VdW HA ILE 144 - CD1 ILE 144 2.60 6 0.16 0.53 +++ + * + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.23 0.33 +++++ + +++ * +++++ VdW CG2 ILE 144 - O ILE 144 2.90 8 0.15 0.41 + + ++ + +*+ VdW O ILE 144 - C GLU 145 2.80 12 0.20 0.32 +++ + ++ + *++++ VdW O ILE 144 - N PHE 147 2.75 16 0.30 0.51 +++++ + +*+++ +++++ VdW O ILE 144 - H PHE 147 1.80 9 0.19 0.49 ++ + + +* + + + VdW CG2 ILE 150 - C ILE 150 2.90 14 0.23 0.33 ++ + * ++++++ + +++ Angle PHI HIS 18 -140.00 -116.00 6 4.59 17.59 + + + + + * Angle PSI HIS 18 139.00 159.00 7 3.86 13.06 ++ +*+ + + Angle PHI ASN 19 -143.00 -93.00 11 6.22 18.09 +++ + + ++++ +* Angle PSI ASN 19 126.00 156.00 10 5.84 25.32 +++++ ++ * ++ Angle PHI VAL 20 -132.00 -112.00 9 5.50 18.76 +++ ++ * ++ + Angle PSI VAL 20 124.00 144.00 16 17.62 43.70 + ++ ++ +++ +++++*++ Angle PHI PHE 21 -129.00 -95.00 18 28.68 55.61 + +++++++++++++++*+ Angle PHI VAL 31 -76.00 -56.00 6 3.33 8.65 * ++ + + + Angle PSI VAL 31 -53.00 -31.00 6 3.24 12.90 + + + * + + Angle PHI VAL 34 -81.00 -61.00 16 9.69 18.05 + ++ +++++*++++ +++ Angle PSI VAL 34 -51.00 -31.00 6 3.93 10.32 + * + +++ Angle PHI MET 35 -78.00 -58.00 6 2.80 11.46 + * ++ ++ Angle PSI MET 35 -35.00 -15.00 13 7.36 20.77 + ++++++++ *++ + Angle PHI LEU 36 -115.00 -83.00 6 4.29 24.93 + +++ + * Angle PSI LEU 36 -34.00 10.00 7 4.15 20.74 ++ ++ * + + Angle PSI THR 39 120.00 150.00 11 7.43 29.34 +++ ++++ + * + + Angle PSI PRO 40 116.00 150.00 19 9.59 19.25 +++*++++++++++++ +++ Angle PSI GLU 41 100.00 140.00 8 7.41 50.68 ++ ++ ++* + Angle PHI ILE 42 -128.00 -98.00 11 9.80 62.14 ++ + + ++ +* +++ Angle PSI ILE 42 123.00 143.00 7 5.66 37.51 +* + +++ + Angle PHI VAL 43 -130.00 -110.00 12 7.47 23.50 *+ + +++++++++ Angle PSI VAL 43 120.00 146.00 12 10.16 37.48 + ++ ++ ++ ++*+ + Angle PHI SER 44 -115.00 -77.00 18 13.78 28.75 ++++++ +++++*++++ ++ Angle PSI SER 44 123.00 143.00 19 15.61 26.36 +++++++++++++ ++*+++ Angle PHI ALA 45 -145.00 -125.00 10 4.57 16.95 + +++ ++*+ + + Angle PSI ALA 45 131.00 157.00 15 10.42 25.73 ++++ ++ +++ +++* ++ Angle PHI THR 46 -134.00 -92.00 10 5.54 27.19 ++ ++ *++++ + Angle PSI THR 46 118.00 138.00 10 6.95 24.13 + * +++++ + + + Angle PSI LEU 47 94.00 144.00 6 5.85 39.41 + +++ * + Angle PSI PRO 48 133.00 151.00 18 16.11 41.48 ++ ++++++ +++++++++* Angle PHI PHE 50 -149.00 -103.00 13 10.14 30.71 +++ + + + +*++ ++ + Angle PSI PHE 50 145.00 175.00 18 25.33 88.11 +++++++++++++++++* Angle PHI GLN 51 -165.00 -141.00 14 15.30 102.93 + + ++ ++ + *++++++ Angle PSI GLN 51 141.00 167.00 10 7.67 26.65 + ++++ +* + + + Angle PHI ARG 52 -138.00 -98.00 19 21.50 48.17 +++++++++++++++++*+ Angle PSI ARG 52 114.00 144.00 18 15.25 25.58 +++ +++++++*++++++ + Angle PHI CYS 62 -151.00 -119.00 7 3.87 15.07 * + + + + ++ Angle PSI CYS 62 148.00 170.00 14 12.17 42.53 + ++ ++ ++*++++ ++ Angle PHI ILE 63 -151.00 -129.00 13 15.47 56.83 + +++++++ ++++* Angle PSI ILE 63 146.00 170.00 9 5.79 21.03 + ++ ++ * +++ Angle PHI GLU 67 -73.00 -53.00 8 5.52 24.30 + + + +++ +* Angle PSI GLU 67 -36.00 -14.00 6 3.59 11.41 + * + +++ Angle PHI LYS 68 -104.00 -84.00 8 4.08 10.19 + + + + * +++ Angle PSI LYS 68 -4.00 20.00 9 5.90 19.69 ++ + ++ +* + + Angle PHI VAL 71 -144.00 -114.00 10 6.77 24.45 + ++ ++ *++ + + Angle PSI VAL 71 120.00 142.00 12 10.50 33.29 + + +++++++ +* + Angle PHI HIS 72 -126.00 -76.00 10 9.24 26.07 + ++ + *+ ++ ++ Angle PSI HIS 72 117.00 165.00 7 4.73 22.48 + + ++++ * Angle PHI LYS 74 -145.00 -123.00 7 4.42 18.41 + + ++ + * + Angle PSI LYS 74 142.00 168.00 9 8.87 39.50 + ++ +* + + ++ Angle PHI VAL 75 -136.00 -112.00 17 25.26 60.33 ++++ +*+++ ++++++ ++ Angle PSI VAL 75 117.00 149.00 8 3.98 14.22 + * + + ++ + + Angle PHI LEU 76 -116.00 -96.00 13 9.22 34.27 ++ +*++ ++ + + +++ Angle PHI THR 80 -117.00 -71.00 10 6.26 18.13 + + * +++ ++ + + Angle PSI THR 80 159.00 179.00 14 9.38 23.83 ++++++ * + + +++++ Angle PSI SER 81 -48.00 -28.00 18 15.77 27.35 + +++++++++++ +++*++ Angle PHI ASP 82 -77.00 -57.00 13 8.51 26.79 + ++ +++++++ + * + Angle PSI ASP 82 -52.00 -32.00 6 4.35 12.55 *+++ + + Angle PHI GLU 83 -78.00 -58.00 15 10.05 19.52 + +++++++++ +++*+ Angle PSI GLU 83 -49.00 -29.00 15 11.41 30.82 ++ +++++++++ ++* + Angle PHI LEU 84 -73.00 -53.00 12 6.16 27.41 ++ ++*+ ++ +++ + Angle PSI LEU 84 -51.00 -31.00 8 4.73 14.16 *+++ + + + + Angle PSI GLU 85 -50.00 -30.00 6 4.98 27.63 * + + + ++ Angle PSI ASN 86 -49.00 -29.00 9 8.66 52.98 + ++ *+ + + ++ Angle PHI LEU 87 -71.00 -51.00 15 11.96 26.14 ++++*++++++ + +++ Angle PSI LEU 87 -52.00 -32.00 6 8.47 76.68 + *++ + + Angle PHI ASP 88 -73.00 -53.00 13 11.82 39.03 *+ ++ +++ ++ ++++ Angle PSI ASP 88 -48.00 -28.00 10 5.97 26.60 + ++ *+ + +++ + Angle PHI ALA 89 -77.00 -57.00 11 6.71 24.12 +++ ++* ++ ++ + Angle PSI ALA 89 -47.00 -27.00 8 5.90 37.05 + ++ + * + + + Angle PHI VAL 90 -71.00 -51.00 15 9.46 35.79 ++++ ++* + ++ +++ ++ Angle PHI GLU 91 -77.00 -57.00 12 11.46 46.97 ++++ + *+ + ++++ Angle PSI GLU 91 -44.00 -22.00 6 3.32 12.92 + +*+ ++ Angle PSI TYR 95 142.00 162.00 17 18.88 39.87 *++++++++ +++ +++++ Angle PHI GLU 96 -157.00 -125.00 14 16.34 48.16 *++++ +++ + + + +++ Angle PSI GLU 96 129.00 163.00 9 6.41 28.50 + + + +*++++ Angle PHI ARG 97 -112.00 -88.00 16 10.95 39.41 + +++++* ++++++ +++ Angle PSI ARG 97 115.00 135.00 7 5.27 27.97 ++ +*+ ++ Angle PHI VAL 98 -133.00 -111.00 8 4.73 17.47 ++ * ++ ++ + Angle PSI VAL 98 130.00 160.00 17 12.51 25.71 +++ ++++++++++++* + Angle PHI THR 99 -111.00 -87.00 9 7.65 30.65 + ++++ + + +* Angle PHI VAL 100 -145.00 -125.00 12 7.92 25.18 +++ + + +++ + +*+ Angle PSI VAL 100 151.00 171.00 9 6.24 18.88 + ++ *+++ ++ Angle PSI ILE 102 141.00 165.00 16 12.02 37.98 +++++++++*+ +++++ Angle PHI VAL 103 -130.00 -84.00 13 7.63 20.46 ++ +++ + ++ +++ * + Angle PHI SER 108 -88.00 -50.00 7 5.54 21.03 +* + + + + + Angle PSI LYS 110 125.00 147.00 7 3.86 10.33 ++ + + * ++ Angle PSI MET 111 134.00 160.00 9 4.14 12.46 ++ *+ + + + ++ Angle PHI ALA 112 -119.00 -87.00 9 6.01 19.93 ++ *++ + + ++ Angle PSI ALA 112 118.00 144.00 6 4.55 18.46 ++ + + *+ Angle PHI VAL 113 -146.00 -126.00 9 5.08 13.53 +++ ++ * + ++ Angle PSI VAL 113 147.00 173.00 11 8.87 31.70 + + ++++ +* + ++ Angle PSI LYS 114 134.00 164.00 10 7.92 40.37 ++++++ + ++ * Angle PHI THR 115 -156.00 -112.00 6 4.27 18.43 + + *+ + + Angle PSI THR 115 123.00 171.00 10 8.34 30.70 ++ + ++ ++ * ++ Angle PHI TYR 116 -125.00 -97.00 14 8.09 19.23 +++*+ ++++ +++ ++ Angle PSI TYR 116 109.00 139.00 9 7.20 38.82 +*+ + +++ ++ Angle PHI MET 117 -141.00 -103.00 7 6.82 46.17 *+ + + ++ + Angle PSI MET 117 113.00 151.00 15 15.59 53.47 + ++++++*++++ ++ + Angle PHI TRP 118 -103.00 -65.00 13 13.40 37.36 *+ ++++++++++ + Angle PSI TRP 118 113.00 153.00 13 12.30 44.49 +++++ + + +++++* Angle PHI ILE 119 -78.00 -50.00 18 19.26 37.96 +*+++++++ ++++ +++++ Angle PSI ILE 119 -43.00 -21.00 9 5.42 18.85 * ++ + + + ++ + Angle PHI ASN 120 -107.00 -79.00 9 6.33 20.57 +++* + + + + + Angle PHI GLU 133 -73.00 -53.00 6 4.60 33.97 + *+ + + + Angle PSI GLU 133 -49.00 -29.00 8 7.15 30.42 + + ++ + * ++ Angle PHI GLU 134 -77.00 -57.00 9 6.29 35.91 + +++++ * ++ Angle PHI TRP 135 -74.00 -54.00 7 4.64 29.78 + + ++ + + * Angle PSI TRP 135 -52.00 -32.00 6 4.42 16.23 + + + *++ Angle PHI LYS 136 -72.00 -52.00 7 4.99 16.59 ++ + + ++ * Angle PSI LYS 136 -49.00 -29.00 10 8.02 31.82 + +++ + + + ++* Angle PHI ARG 137 -74.00 -54.00 8 6.15 33.00 +++ ++ + + * Angle PSI ARG 137 -51.00 -31.00 11 8.60 49.82 + +* +++ + + +++ Angle PHI LEU 138 -91.00 -71.00 10 9.27 48.77 + * + +++++ ++ Angle PSI LEU 138 -45.00 -15.00 12 17.03 51.04 +++ +++ ++ ++ *+ Angle PHI HIS 139 -115.00 -77.00 9 13.63 52.57 ++ ++ * + +++ Angle PSI HIS 139 -37.00 5.00 14 17.71 64.81 ++++ +*+ +++ ++++ Angle PHI LYS 140 -70.00 -50.00 9 12.20 71.96 ++ +*+ + + + + Angle PSI LYS 140 -53.00 -33.00 10 10.85 66.94 + + * + +++ + ++ Angle PHI LYS 141 -75.00 -55.00 9 7.88 57.51 + + * + +++ + + Angle PSI LYS 141 -50.00 -30.00 9 4.40 11.43 + * + + +++ + + Angle PSI LYS 142 -49.00 -29.00 14 8.30 15.34 ++++++ +++ ++ +*+ Angle PHI PHE 143 -76.00 -56.00 12 8.16 18.38 +++ ++++ + ++ +* Angle PSI ILE 144 -54.00 -34.00 18 29.36 44.43 +++++ +++*+++++++++ Angle PHI GLU 145 -72.00 -52.00 17 13.72 23.54 +++++ + ++++++*++++ Angle PHI THR 146 -81.00 -61.00 10 5.48 12.07 ++* + ++ + ++ + Angle PSI THR 146 -49.00 -29.00 6 3.36 11.42 + + + * + + Angle PHI PHE 147 -76.00 -56.00 14 11.39 22.46 +++ + +++++* + +++ Angle PSI PHE 147 -51.00 -31.00 12 6.05 13.77 + ++ + +++++ * ++ Angle PHI LYS 148 -74.00 -54.00 13 7.53 23.36 +++ + +++ + +* +++ Angle PSI LYS 148 -49.00 -29.00 15 9.27 20.65 ++ + +*++++++ + +++ Angle PHI LYS 149 -74.00 -54.00 11 4.94 10.76 ++ + +*++ + + + + Angle PSI LYS 149 -49.00 -29.00 12 5.80 14.23 + + + +++++ +++* Angle PHI ILE 150 -74.00 -54.00 7 4.42 13.69 + +++ +*+ 5 violated distance constraints. 61 violated van der Waals constraints. 134 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 9.27 +/- 1.56 A (6.69..12.93 A; 20 structures) Average heavy atom RMSD to mean : 9.76 +/- 1.51 A (7.18..13.17 A; 20 structures)