Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 179.95 6 0.0815 2.14 152 99.8 0.62 7211.5509 64.84 2 182.67 4 0.0860 2.46 138 99.3 0.72 7810.6189 64.42 3 188.13 5 0.0832 2.18 173 116.4 0.64 7711.2263 57.75 4 195.11 4 0.0871 2.21 154 104.5 0.57 7211.8138 50.91 5 204.16 6 0.0897 2.23 195 126.5 0.63 73 9.7274 40.00 6 208.55 2 0.0794 2.14 183 118.0 0.76 9114.6530 68.18 7 209.01 5 0.0841 2.23 220 123.8 0.66 7913.1024 77.17 8 220.24 7 0.0896 2.13 198 132.0 0.67 9512.2014 63.58 9 230.25 8 0.0916 2.64 186 123.3 0.92 8713.1423 55.59 10 239.82 9 0.0934 2.44 200 131.3 0.86 8113.0608 55.87 11 244.44 10 0.0963 2.20 188 124.8 0.72 7813.1144 59.72 12 245.83 10 0.1011 2.92 205 136.7 1.19 80 9.2977 42.73 13 246.47 6 0.0977 3.21 191 124.8 0.58 8513.2536 82.31 14 247.08 11 0.0954 2.61 228 141.4 0.96 8312.7997 61.22 15 254.70 9 0.0945 2.26 236 144.7 0.88 8413.5751 74.25 16 257.76 7 0.0947 3.64 257 149.4 0.81 8012.4962 47.47 17 258.66 8 0.0955 2.98 253 157.2 1.14 9011.9174 47.03 18 269.29 10 0.1041 4.10 242 147.5 0.72 7411.7478 57.27 19 269.55 10 0.1046 3.69 264 151.8 0.86 8310.1565 41.92 20 280.76 12 0.1027 3.68 248 153.9 1.29 8210.9534 61.15 Ave 231.62 7 0.0926 2.70 206 130.4 0.81 8112.0204 58.67 +/- 30.28 3 0.0073 0.62 36 17.1 0.20 6 1.3541 11.33 Min 179.95 2 0.0794 2.13 138 99.3 0.57 72 9.2977 40.00 Max 280.76 12 0.1046 4.10 264 157.2 1.29 9514.6530 82.31 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 3.80 14 1.44 1.97 ++ ++ ++++ ++ +*++ peak 2148 HA VAL 31 - HG3 PRO 157 Upper HA MET 35 - HZ PHE 147 3.47 18 2.03 2.46 +*++++++++++++ + +++ peak 257 HA PHE 147 - HZ PHE 147 Upper H GLN 51 - QD PHE 53 3.06 6 1.10 2.15 + ++ * + + peak 483 H GLN 51 - QE PHE 53 HA VAL 79 - H SER 81 H SER 81 - HA PHE 143 Upper QD1 LEU 87 - HB VAL 100 3.46 6 1.03 3.03 ++ ++* + peak 2570 QD1 LEU 87 - HB ILE 150 QD1 LEU 87 - HB2 PRO 157 HB2 GLN 27 - HA3 GLY 78 HB3 GLN 27 - HA3 GLY 78 VdW O VAL 20 - N LEU 76 2.75 8 0.15 0.45 * + ++ + + ++ VdW O VAL 20 - O LEU 76 2.60 6 0.12 0.70 ++ + + + * VdW N PHE 21 - O LYS 114 2.75 9 0.19 0.46 +++ *+ ++ + + VdW H PHE 21 - O LYS 114 1.80 8 0.13 0.38 *+ ++ ++ + + VdW HA ASP 28 - CD PRO 29 2.60 9 0.15 0.31 ++ * + +++++ VdW CG2 ILE 32 - C ILE 32 2.90 13 0.21 0.33 ++ + + + ++* ++ + ++ VdW O LEU 36 - CB ASP 37 2.90 13 0.32 0.57 ++*+ ++ + +++++ + VdW CB ARG 38 - H THR 39 2.55 9 0.15 0.40 ++++ + +* ++ VdW HA THR 39 - CD PRO 40 2.60 12 0.20 0.30 + + ++++ ++ ++*+ VdW CG2 ILE 42 - HB3 LYS 74 2.60 6 0.15 0.49 + + + + + * VdW N VAL 43 - CG1 VAL 43 2.85 6 0.08 0.24 +++ * + + VdW CG2 VAL 43 - C VAL 43 2.90 7 0.12 0.32 +++ * + ++ VdW O VAL 43 - N VAL 75 2.75 8 0.15 0.59 + + * ++ + ++ VdW N LEU 47 - O VAL 71 2.75 8 0.14 0.36 ++* ++ + ++ VdW CD1 LEU 47 - C LEU 47 3.10 8 0.14 0.41 +++++ +* + VdW CD2 LEU 47 - C LEU 47 3.10 6 0.12 0.54 + +* + + + VdW CG GLN 51 - C GLN 51 2.90 6 0.13 0.24 + +* +++ VdW HG3 GLN 51 - C GLN 51 2.50 6 0.10 0.39 + +* + ++ VdW O GLN 51 - CD1 ILE 63 2.90 7 0.12 0.45 + * + + ++ + VdW N TYR 60 - HD2 PRO 61 2.45 6 0.12 0.26 * +++ + + VdW CB TYR 60 - CD PRO 61 3.20 20 0.43 0.94 +++++++++++++++++++* VdW CB TYR 60 - HD3 PRO 61 2.60 6 0.15 0.55 + ++ + *+ VdW HB3 TYR 60 - CD PRO 61 2.60 6 0.14 0.65 + + *++ + VdW C TYR 60 - H CYS 62 2.45 6 0.10 0.38 ++ * +++ VdW CG2 ILE 63 - C ILE 63 2.90 9 0.16 0.33 ++ + + + ++* + VdW HB VAL 64 - HD2 PRO 65 2.00 6 0.13 0.53 ++ * + + + VdW CG1 VAL 71 - C VAL 71 2.90 6 0.11 0.33 ++ + *++ VdW N HIS 72 - CD2 HIS 72 3.05 10 0.20 0.39 + ++ * + + ++++ VdW CG1 VAL 79 - C VAL 79 2.90 7 0.11 0.33 ++ * + + ++ VdW O GLU 83 - N LEU 87 2.75 6 0.15 0.62 +++ + + * VdW HA LEU 84 - CD2 LEU 84 2.60 6 0.10 0.44 + + *+ ++ VdW CG1 VAL 90 - C VAL 90 2.90 6 0.10 0.31 + + + * + + VdW CB GLU 94 - H TYR 95 2.55 8 0.16 0.40 *++ ++++ + VdW CG2 THR 99 - C THR 99 2.90 14 0.20 0.32 +++++++ +*++ ++ + VdW CG2 THR 99 - O THR 99 2.90 10 0.23 0.49 ++ +*+ +++ ++ VdW CD1 ILE 102 - C ILE 102 3.10 11 0.19 0.66 +++ * + ++++ + + VdW O ILE 102 - O MET 111 2.60 8 0.19 0.55 + + + + +* + + VdW CG2 ILE 119 - C ILE 119 2.90 9 0.16 0.33 ++ + ++ + ++ * VdW C ILE 119 - H LYS 121 2.45 13 0.25 0.49 + +++ +++++*++ + VdW C LEU 138 - H LYS 140 2.45 6 0.12 0.42 ++ *+ + + VdW CG2 ILE 144 - C ILE 144 2.90 17 0.27 0.33 ++++++++ +++ +++ *++ VdW O ILE 144 - N PHE 147 2.75 8 0.13 0.32 ++++ + * + + VdW O ILE 144 - HB2 PHE 147 2.30 8 0.13 0.42 + ++ + * + + + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.32 0.33 ++++++++++*+++++++++ Angle PHI HIS 18 -140.00 -116.00 12 5.70 15.60 + + +++++++* + + Angle PSI HIS 18 139.00 159.00 9 6.38 22.81 ++ ++++* ++ Angle PHI ASN 19 -143.00 -93.00 14 7.10 19.81 *+ ++ ++ ++++++++ Angle PHI VAL 20 -132.00 -112.00 15 14.20 74.25 ++++++ ++ ++++*+ + Angle PSI VAL 20 124.00 144.00 18 16.58 33.31 +++ +++* +++++++++++ Angle PHI PHE 21 -129.00 -95.00 11 9.80 30.54 ++ + + ++ + + *++ Angle PSI PHE 21 124.00 148.00 13 10.40 23.59 +++++++ *+++++ Angle PHI VAL 22 -139.00 -103.00 7 6.79 32.66 +++ + + +* Angle PSI SER 25 -36.00 -8.00 7 4.22 16.87 + *++ + + + Angle PHI VAL 31 -76.00 -56.00 10 6.79 46.80 + * ++ ++ + ++ + Angle PSI VAL 31 -53.00 -31.00 9 5.59 29.38 + ++*+ + + + + Angle PHI ILE 32 -73.00 -53.00 8 4.00 15.38 + ++ + +*+ + Angle PSI ILE 32 -54.00 -34.00 6 6.06 24.93 *++ + + + Angle PHI ASN 33 -74.00 -54.00 10 8.21 32.46 + +*+ + +++ + + Angle PSI ASN 33 -52.00 -32.00 11 8.70 44.09 + ++ + +++* +++ Angle PHI VAL 34 -81.00 -61.00 12 10.39 45.16 + ++++ +++* + ++ Angle PSI VAL 34 -51.00 -31.00 7 3.07 9.59 * + +++ + + Angle PHI MET 35 -78.00 -58.00 9 9.81 32.48 + ++ ++ + ++* Angle PSI MET 35 -35.00 -15.00 16 15.79 45.11 ++++ + ++++++++*++ Angle PHI LEU 36 -115.00 -83.00 13 12.03 28.26 ++++ + *+++ + +++ Angle PSI LEU 36 -34.00 10.00 10 12.22 42.73 + +++++ *+ ++ Angle PHI THR 39 -125.00 -97.00 7 3.76 19.15 + * ++++ + Angle PSI THR 39 120.00 150.00 18 23.52 53.39 ++++++++*+++++++ ++ Angle PSI PRO 40 116.00 150.00 19 13.55 25.14 ++++++*++++++++++++ Angle PHI ILE 42 -128.00 -98.00 7 4.12 12.05 + ++ + *++ Angle PSI ILE 42 123.00 143.00 9 5.88 17.71 + *+ +++ + + + Angle PHI VAL 43 -130.00 -110.00 9 4.64 19.96 ++ * + ++ + ++ Angle PSI VAL 43 120.00 146.00 11 7.97 24.50 +++ + + ++++* + Angle PHI SER 44 -115.00 -77.00 16 11.10 23.08 ++* ++++++++++ +++ Angle PHI ALA 45 -145.00 -125.00 7 4.43 15.46 + ++ *+ + + Angle PSI ALA 45 131.00 157.00 17 10.51 29.89 ++++++ +++++++ +*++ Angle PSI LEU 47 94.00 144.00 18 13.69 33.49 +++*+++++ ++++ +++++ Angle PSI PRO 48 133.00 151.00 10 6.38 22.62 +++ + *++ +++ Angle PHI PHE 50 -149.00 -103.00 6 7.05 50.28 *+ ++ + + Angle PSI PHE 50 145.00 175.00 10 6.64 23.90 +++ ++++ * + + Angle PHI GLN 51 -165.00 -141.00 12 11.68 47.03 + +++ + ++++ +* + Angle PHI ARG 52 -138.00 -98.00 14 13.36 28.98 +++ +++ ++++ +*++ Angle PSI ARG 52 114.00 144.00 9 10.31 32.75 *+ + + ++ ++ + Angle PSI PHE 53 111.00 141.00 11 9.56 36.24 + ++* + + + ++++ Angle PHI CYS 62 -151.00 -119.00 10 10.41 31.88 + + + *+++ +++ Angle PSI CYS 62 148.00 170.00 14 13.97 39.58 ++ + +*++++ ++ + ++ Angle PHI ILE 63 -151.00 -129.00 14 15.86 56.31 ++ +++*+ ++ +++ + + Angle PSI LYS 68 -4.00 20.00 9 5.32 25.08 + + * + + + + ++ Angle PHI HIS 72 -126.00 -76.00 11 5.39 13.85 * ++ ++ + + +++ + Angle PSI HIS 72 117.00 165.00 6 3.34 14.38 + + +*++ Angle PHI LYS 74 -145.00 -123.00 6 3.70 14.68 ++ + *++ Angle PSI LYS 74 142.00 168.00 10 7.25 33.64 + + + ++ + +*+ + Angle PHI VAL 75 -136.00 -112.00 9 9.53 34.16 + + + + + ++ *+ Angle PHI LEU 76 -116.00 -96.00 10 9.27 64.84 * + +++ ++ +++ Angle PSI LEU 76 104.00 128.00 12 10.79 41.28 * + ++++ ++++ ++ Angle PHI MET 77 -128.00 -72.00 8 6.01 33.47 + + + ++*++ Angle PSI MET 77 120.00 178.00 8 7.93 38.80 + ++++ + + * Angle PHI THR 80 -117.00 -71.00 8 3.86 18.58 +* + ++ + + + Angle PSI THR 80 159.00 179.00 19 18.05 35.67 +++*+++++++ ++++++++ Angle PSI SER 81 -48.00 -28.00 16 11.51 38.68 +++*++++++ + +++++ Angle PHI ASP 82 -77.00 -57.00 6 5.12 33.10 ++ + + * + Angle PSI ASP 82 -52.00 -32.00 10 5.74 14.58 +++ + *+ ++ ++ Angle PHI GLU 83 -78.00 -58.00 17 12.62 39.87 ++++++++++*+ + ++ ++ Angle PSI GLU 83 -49.00 -29.00 13 15.25 50.83 ++*+ +++ ++++++ Angle PHI LEU 84 -73.00 -53.00 10 7.31 23.75 + ++++ + + *+ + Angle PSI LEU 84 -51.00 -31.00 13 13.39 82.31 ++ ++++ +*+++ ++ Angle PHI GLU 85 -74.00 -54.00 6 3.76 17.08 + + *+ + + Angle PSI GLU 85 -50.00 -30.00 6 5.34 31.82 + ++ +*+ Angle PHI ASN 86 -75.00 -55.00 7 3.75 22.42 ++ + + * + + Angle PSI ASN 86 -49.00 -29.00 12 13.24 57.27 ++++ + +++ + +* + Angle PHI LEU 87 -71.00 -51.00 7 7.93 39.99 + + + + * + + Angle PSI LEU 87 -52.00 -32.00 8 6.64 31.75 + ++ + * + ++ Angle PHI ASP 88 -73.00 -53.00 12 8.54 24.68 ++++ ++ *+ + + ++ Angle PSI ASP 88 -48.00 -28.00 10 5.30 19.15 * + +++++ + ++ Angle PHI ALA 89 -77.00 -57.00 9 7.60 23.55 *+ +++ + + ++ Angle PSI ALA 89 -47.00 -27.00 10 12.70 61.22 + + ++ + +* +++ Angle PHI VAL 90 -71.00 -51.00 14 12.84 56.56 + ++ ++ ++ +*++ +++ Angle PSI VAL 90 -57.00 -37.00 13 15.71 45.81 +++++++ * + ++++ Angle PHI GLU 91 -77.00 -57.00 16 16.95 44.98 ++*++ ++++++++ ++ + Angle PSI GLU 91 -44.00 -22.00 10 6.52 16.62 ++ ++ +++ *++ Angle PHI TYR 95 -144.00 -114.00 10 6.16 26.41 + +++++ * +++ Angle PSI TYR 95 142.00 162.00 14 17.71 40.80 + +* + ++ ++++ + +++ Angle PHI GLU 96 -157.00 -125.00 16 23.13 59.72 ++++ +++++*+++ + ++ Angle PSI GLU 96 129.00 163.00 13 17.10 77.17 ++ ++*+ +++ +++ + Angle PHI ARG 97 -112.00 -88.00 13 12.85 42.03 +*+ + ++++++++ + Angle PSI ARG 97 115.00 135.00 9 17.35 79.14 ++ + ++ * ++ + Angle PHI VAL 98 -133.00 -111.00 13 15.98 42.28 +++ ++*++ ++++ + Angle PSI VAL 98 130.00 160.00 9 5.93 17.79 ++ +++ +++ * Angle PHI THR 99 -111.00 -87.00 14 16.31 61.15 ++ + + +++ ++ ++++* Angle PHI VAL 100 -145.00 -125.00 10 7.13 25.67 + +*++ + + + + + Angle PSI VAL 100 151.00 171.00 10 5.74 17.10 + + +* ++ + ++ + Angle PHI ILE 102 -142.00 -112.00 7 3.63 11.31 + ++ *+ ++ Angle PSI ILE 102 141.00 165.00 12 8.70 30.79 ++ * ++ ++++ ++ + Angle PHI VAL 103 -130.00 -84.00 6 4.43 30.55 + + +* + + Angle PSI GLU 105 -55.00 -35.00 7 3.82 11.60 + + + * +++ Angle PHI LYS 110 -109.00 -67.00 8 4.01 13.35 + ++ * + + ++ Angle PSI LYS 110 125.00 147.00 6 2.76 8.95 + + *+ + + Angle PHI ALA 112 -119.00 -87.00 16 10.85 34.01 ++++*+++++ +++ ++ + Angle PSI ALA 112 118.00 144.00 12 8.34 18.40 ++ + + *++++++ + Angle PSI VAL 113 147.00 173.00 12 8.29 21.36 +++ ++*++ + + ++ Angle PHI LYS 114 -141.00 -95.00 10 6.85 20.93 + +++++* + + + Angle PSI LYS 114 134.00 164.00 8 6.94 52.38 ++++ ++* + Angle PSI THR 115 123.00 171.00 8 5.63 19.22 + + *++ ++ + Angle PHI TYR 116 -125.00 -97.00 11 9.70 35.64 ++++ + ++ * + ++ Angle PSI TYR 116 109.00 139.00 10 9.71 40.00 ++ +*+ + ++ + + Angle PHI MET 117 -141.00 -103.00 7 5.76 20.98 * + + + + + + Angle PSI MET 117 113.00 151.00 12 14.55 48.32 ++* ++ ++ + ++ ++ Angle PHI TRP 118 -103.00 -65.00 12 11.62 36.53 ++++++ + + ++* + Angle PSI TRP 118 113.00 153.00 7 4.79 26.68 ++ * ++ ++ Angle PHI ILE 119 -78.00 -50.00 14 12.71 47.15 ++++*++ ++ ++ + ++ Angle PSI ILE 119 -43.00 -21.00 11 12.31 68.18 + + * ++ +++ + + + Angle PHI ASN 120 -107.00 -79.00 15 8.82 24.07 +++ + ++++ +++ * +++ Angle PSI ASN 120 -9.00 11.00 8 7.13 39.65 * ++ + ++ + + Angle PHI PHE 132 -73.00 -53.00 8 3.76 8.83 + * + ++ ++ + Angle PSI GLU 134 -50.00 -30.00 10 7.08 33.38 + + +++ ++ +* + Angle PHI TRP 135 -74.00 -54.00 13 8.01 21.65 ++++ + ++ +++ +*+ Angle PSI TRP 135 -52.00 -32.00 9 7.88 48.32 + +*+++ + + + Angle PHI LYS 136 -72.00 -52.00 8 7.54 45.73 + ++ *++ ++ Angle PSI LYS 136 -49.00 -29.00 13 11.73 38.51 +++ ++*+ ++ ++++ Angle PHI ARG 137 -74.00 -54.00 10 9.64 40.56 + + ++++ ++*+ Angle PSI ARG 137 -51.00 -31.00 9 12.50 42.24 + *+ ++ ++++ Angle PHI LEU 138 -91.00 -71.00 16 13.45 42.00 +++ ++++++ +++*+++ Angle PSI LEU 138 -45.00 -15.00 10 9.46 33.77 ++++ + *++ ++ Angle PHI HIS 139 -115.00 -77.00 12 8.84 34.37 ++ + +++*+++ ++ Angle PSI HIS 139 -37.00 5.00 7 5.13 23.30 + ++ ++* + Angle PHI LYS 140 -70.00 -50.00 6 3.61 13.57 *+ + ++ + Angle PSI LYS 140 -53.00 -33.00 11 12.11 63.58 + + +*++ ++ +++ Angle PHI LYS 141 -75.00 -55.00 10 8.13 26.91 +++ *++ + +++ Angle PHI LYS 142 -75.00 -55.00 9 7.63 55.59 + + ++*+ ++ + Angle PSI ILE 144 -54.00 -34.00 17 11.95 21.01 ++++*+++ +++ +++ +++ Angle PHI GLU 145 -72.00 -52.00 18 7.35 12.29 +++++++ ++++ +++*+++ Angle PHI THR 146 -81.00 -61.00 10 5.12 14.27 + ++ + + * + + ++ Angle PSI THR 146 -49.00 -29.00 10 5.83 28.41 + ++++ + * + + + Angle PHI PHE 147 -76.00 -56.00 12 7.49 19.80 + ++ + ++ + *+ + ++ Angle PSI PHE 147 -51.00 -31.00 8 4.27 15.41 + ++ + ++ +* Angle PHI LYS 148 -74.00 -54.00 10 5.91 18.18 ++ + +++ * + + + Angle PHI LYS 149 -74.00 -54.00 14 7.39 15.62 +++ +++* + ++ + +++ 4 violated distance constraints. 132 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 4.60 +/- 1.19 A (3.13..8.54 A; 20 structures) Average heavy atom RMSD to mean : 5.15 +/- 1.12 A (3.78..8.80 A; 20 structures)