Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 27.79 100 0.0550 1.91 15 21.3 0.32 13 2.8177 28.67 2 28.58 105 0.0556 1.92 16 22.9 0.31 12 2.7949 28.00 3 28.72 109 0.0563 1.92 17 21.9 0.32 12 2.7939 27.70 4 29.02 97 0.0556 1.90 20 22.5 0.45 14 2.7733 27.44 5 29.16 107 0.0559 1.88 20 23.0 0.31 12 2.7917 28.94 6 29.32 102 0.0563 1.93 19 23.0 0.45 12 2.7146 27.45 7 29.37 110 0.0570 1.91 17 21.6 0.31 12 2.8223 28.34 8 29.49 109 0.0569 1.91 17 22.7 0.33 14 2.7835 27.55 9 29.53 111 0.0558 1.92 20 23.9 0.34 14 2.8788 27.36 10 29.61 106 0.0544 1.07 22 24.2 0.44 15 3.1835 26.41 11 29.71 102 0.0550 1.43 24 23.8 0.45 13 2.9076 26.09 12 29.72 107 0.0537 1.27 24 24.2 0.50 17 3.2164 27.83 13 29.75 111 0.0568 1.90 20 22.4 0.37 13 2.7333 27.83 14 29.75 105 0.0567 1.89 17 22.7 0.34 15 2.8169 27.04 15 29.76 104 0.0555 1.87 23 24.6 0.42 14 2.8805 27.75 16 30.10 106 0.0540 1.00 25 25.5 0.44 15 3.2466 26.00 17 30.12 104 0.0545 1.21 22 23.3 0.46 18 3.2253 26.68 18 30.14 109 0.0567 1.89 24 25.1 0.33 12 2.7948 27.97 19 30.27 100 0.0535 1.22 23 25.5 0.51 15 3.2683 27.39 20 30.40 112 0.0584 1.99 15 22.2 0.32 15 2.6987 26.23 Ave 29.52 106 0.0557 1.70 20 23.3 0.39 14 2.9071 27.43 +/- 0.62 4 0.0012 0.33 3 1.2 0.07 2 0.1922 0.80 Min 27.79 97 0.0535 1.00 15 21.3 0.31 12 2.6987 26.00 Max 30.40 112 0.0584 1.99 25 25.5 0.51 18 3.2683 28.94 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 20 0.26 0.27 +++++++++*++++++++++ peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 9 0.14 0.31 + *++ + ++ + + peak 764 Upper QB LEU 45 - HA ARG 46 3.96 9 0.24 0.56 * +++ + ++ + + peak 2198 Upper HB3 PHE 47 - QD2 LEU 68 5.24 14 0.36 0.55 ++ ++ +++ +*+ ++++ peak 2508 Upper QD PHE 47 - HG LEU 65 3.95 8 0.18 0.26 + ++* ++ ++ peak 305 Upper QD PHE 47 - H ARG 70 4.91 20 0.28 0.36 ++++++++++*+++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 6 0.15 0.29 * + + ++ + peak 86 Upper H PHE 50 - H HIS 51 4.35 19 0.25 0.26 +++++++++++++++*+ ++ peak 140 Upper HA PHE 50 - HB2 HIS 51 4.88 20 0.32 0.36 +++++++++++*++++++++ peak 2041 Upper HA PHE 50 - HB3 HIS 51 4.88 20 0.53 0.62 +++++++++++++++++*++ peak 2038 Upper QE PHE 50 - QD TYR 52 3.63 20 0.32 0.37 ++++*+++++++++++++++ peak 60 Upper QE PHE 50 - H LEU 62 4.88 11 0.21 0.27 + * + +++ + ++++ peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.34 0.38 +++++++++++++++++*++ peak 245 Upper QG GLU 54 - H GLY 57 5.00 18 0.24 0.27 ++++*+ +++++ +++++++ peak 825 Upper HA THR 56 - H GLY 57 3.19 20 0.22 0.23 ++++++++++*+++++++++ peak 819 Upper H GLY 57 - QG GLU 60 4.87 20 0.28 0.38 ++++++++++++*+++++++ peak 824 Upper H GLN 59 - H LEU 62 5.00 6 0.19 0.23 + ++ + *+ peak 161 Upper QB GLN 59 - H LEU 62 4.22 20 0.53 0.56 +++++++++++++++++*++ peak 881 Upper QG GLN 59 - QQD LEU 62 4.17 9 0.17 0.24 + +++ +++ * + peak 2276 Upper H GLU 60 - HA ALA 61 4.77 20 0.55 0.59 +*++++++++++++++++++ peak 2256 Upper QG GLU 60 - H ALA 61 4.17 18 0.36 0.43 ++++++ ++*+ ++++++++ peak 890 Upper QB ALA 61 - HG LEU 62 4.71 20 0.32 0.38 +++++*++++++++++++++ peak 2282 Upper H LEU 62 - HG LEU 62 3.31 20 0.56 0.58 +++++++++++++++*++++ peak 884 Upper QB ALA 63 - H LEU 65 4.20 19 0.24 0.31 ++++ ++++++*++++++++ peak 1698 Upper QQD LEU 65 - QG ARG 66 5.44 9 0.17 0.24 +* + ++++ ++ peak 2413 Upper QQD LEU 65 - H LEU 68 4.58 20 0.27 0.36 +++++++++++++++++*++ peak 979 Upper QD2 LEU 68 - H CYS 69 4.26 6 0.18 0.25 + ++* ++ peak 2535 Upper H ARG 70 - HE3 TRP 72 4.82 11 0.25 0.51 + *+++ + +++++ peak 136 Upper HA ARG 70 - HD2 PRO 75 4.40 20 0.46 0.70 +++++++++*++++++++++ peak 2687 Upper QD ARG 70 - QQD LEU 84 4.19 20 0.31 0.44 +++++*++++++++++++++ peak 2570 Upper H GLN 71 - HG3 GLN 71 3.78 6 0.10 0.41 + ++ * + + peak 272 Upper H GLN 71 - QQD LEU 84 4.85 15 0.25 0.50 ++++ ++++++++*+ + peak 277 Upper QB GLN 71 - H LEU 73 4.81 8 0.26 0.56 ++ +* + + + + peak 751 Upper H TRP 72 - QQD LEU 73 4.32 17 0.25 0.40 +++ ++++ ++++++*+++ peak 1926 Upper H TRP 72 - HA ARG 74 5.00 20 0.36 0.43 +++*++++++++++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.54 0.56 ++++++++++*+++++++++ peak 212 Upper HE3 TRP 72 - QB LEU 73 4.23 12 0.22 0.30 ++ + ++++ +++ + * peak 208 Upper HZ2 TRP 72 - HG LEU 87 4.13 14 0.16 0.25 ++++*++++ +++ + + peak 190 Upper H LEU 73 - QD PRO 75 5.16 6 0.10 0.28 +++ *+ + peak 2703 Upper QB LEU 73 - H MET 83 5.03 17 0.25 0.36 ++++++++* ++++ ++++ peak 1076 Upper HG LEU 73 - QE MET 83 4.29 20 0.65 0.83 ++++++++++*+++++++++ peak 1912 Upper QQD LEU 73 - HG LEU 86 4.60 8 0.22 0.69 +++ ++++ * peak 3066 Upper QQD LEU 73 - HG LEU 87 3.39 6 0.11 0.40 ++* ++ + peak 1921 Upper H ARG 74 - QQG VAL 77 4.93 7 0.22 0.57 +++ *+++ peak 1739 Upper HA PRO 75 - QQD LEU 84 4.13 20 0.66 1.07 +++++++++*++++++++++ peak 3007 Upper H VAL 77 - QB ARG 78 4.14 20 0.54 0.66 +++++++++++++++*++++ peak 1019 Upper HA VAL 77 - QE MET 83 4.61 20 0.49 0.55 ++++++++++++++*+++++ peak 1644 Upper QD ARG 78 - QQD LEU 86 4.58 19 0.27 0.40 +++++++++++++++* +++ peak 2809 Upper H SER 79 - H GLN 82 4.18 19 0.30 0.42 ++++++++++ ++++*++++ peak 340 Upper HA SER 79 - H GLU 81 4.05 10 0.17 0.45 + + ++++ + * + + peak 344 Upper HA LYS 80 - QD LYS 80 3.89 9 0.15 0.29 + + ++ ++ +*+ peak 284 Upper QB LYS 80 - H GLU 81 3.12 6 0.15 0.45 + + + + + * peak 1049 Upper QD LYS 80 - QQD LEU 84 4.75 10 0.22 0.46 +++ + +++ + * + peak 2853 Upper H GLN 82 - QG GLN 82 3.38 8 0.22 0.60 ++ *++ + + + peak 1056 Upper H GLN 82 - QE MET 83 4.84 14 0.25 0.36 +++++++++ *++ + + peak 1646 Upper HA GLN 82 - H GLU 85 3.92 9 0.16 0.32 + + +++* + + + peak 385 Upper H MET 83 - QB LEU 84 4.91 6 0.12 0.59 +++ ++ * peak 3014 Upper HA MET 83 - QE MET 83 3.74 20 0.43 0.48 ++++++++++++++*+++++ peak 1640 Upper HA MET 83 - QD1 LEU 86 4.28 8 0.18 0.34 +++ ++++ * peak 3062 Upper HA LEU 84 - HG LEU 84 3.46 12 0.16 0.25 ++*++++++ + + + peak 317 Upper HA LEU 84 - HG LEU 87 4.76 10 0.18 0.30 ++++*+++ + + peak 3128 Upper QB LEU 84 - H LEU 86 4.07 6 0.18 0.43 +++ *+ + peak 3009 Upper QB LEU 84 - H LEU 87 4.55 20 0.46 0.55 ++*+++++++++++++++++ peak 3011 Upper QB LEU 84 - HA VAL 88 4.65 14 0.31 0.49 ++*++++++ +++ + + peak 3138 Upper HG LEU 84 - H GLU 85 4.35 13 0.20 0.48 +++++++++ ++* + peak 3021 Upper QQD LEU 84 - QB LEU 89 3.87 20 1.69 1.99 +++++++++++++++++++* peak 3169 Upper H GLU 85 - H LEU 87 4.77 20 0.23 0.24 ++++*+++++++++++++++ peak 357 Upper H GLU 85 - HB VAL 88 3.32 20 0.37 0.40 *+++++++++++++++++++ peak 1084 Upper HA GLU 85 - QG2 VAL 88 3.95 16 0.27 0.37 *++++++++ ++++ +++ peak 3151 Upper H LEU 86 - QQD LEU 86 3.43 18 0.22 0.25 +++++++ ++++++++++* peak 3077 Upper H LEU 86 - QD2 LEU 86 3.92 20 0.25 0.28 +++++++++++++++*++++ peak 3077 Upper H LEU 86 - HB VAL 88 3.96 20 0.43 0.47 ++*+++++++++++++++++ peak 1092 Upper HA LEU 86 - H LEU 89 4.62 20 0.38 0.41 ++++++++++++++*+++++ peak 3088 Upper HA LEU 86 - HB2 LEU 89 4.73 20 0.59 0.68 ++++++++++*+++++++++ peak 1888 Upper H LEU 87 - HA VAL 88 4.13 20 0.60 0.61 +++++++++++++++++++* peak 376 Upper HG LEU 87 - H VAL 88 3.97 20 0.30 0.33 ++++++++++*+++++++++ peak 1118 Upper QQD LEU 87 - H GLN 91 4.23 20 0.46 0.54 +++++++++++++++++*++ peak 1154 Upper QQG VAL 88 - QD PHE 92 3.89 6 0.18 0.38 + * ++ + + peak 150 Upper HG LEU 89 - H GLU 90 4.13 13 0.29 0.46 + ++++++ ++ ++ +* peak 1145 Upper H GLU 90 - QD PRO 112 4.99 20 0.42 0.61 ++++++++++*+++++++++ peak 411 Upper H PHE 92 - HA LEU 93 4.54 20 0.63 0.67 +++++++++++++++++*++ peak 428 Upper QD PHE 92 - QD2 LEU 96 3.89 13 0.17 0.26 +++ + + *+ ++ +++ + peak 3347 Upper HA LEU 93 - QB ALA 95 4.52 20 0.37 0.40 *+++++++++++++++++++ peak 3274 Upper QQD LEU 93 - H VAL 104 4.90 7 0.19 0.34 +* + ++++ peak 3293 Upper H LEU 96 - HA GLN 101 5.10 15 0.22 0.34 ++++ ++ +*+++ ++++ peak 462 Upper QB PRO 97 - QD1 ILE 100 4.29 15 0.23 0.34 +++ *+ +++++ +++ ++ peak 3396 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.33 ++++++++*+++++++++++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.66 0.69 +++++++++++++*++++++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.43 0.49 ++++++++*+++++++++++ peak 469 Upper HA GLU 99 - H GLN 101 4.71 10 0.21 0.27 + ++ ++ +++ * + peak 2032 Upper H ILE 100 - QB GLN 101 4.00 15 0.21 0.24 +++ ++ *++++ +++ ++ peak 3532 Upper QD1 ILE 100 - QB ARG 123 3.51 11 0.20 0.45 ++* ++ ++ ++++ peak 4039 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.23 0.24 +++++++*++++++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.27 0.28 +*++++++++++++++++++ peak 4109 Upper HB2 GLN 101 - H ALA 102 3.61 6 0.18 0.29 * ++ + ++ peak 1213 Upper QB ALA 102 - H GLN 105 4.69 6 0.19 0.29 +++ + * + peak 1218 Upper HA ARG 103 - QQG VAL 104 4.10 20 0.49 0.52 +++++++++*++++++++++ peak 3578 Upper H VAL 104 - HB3 LEU 118 4.98 16 0.23 0.40 ++++ +++++ +*++++ + peak 3909 Upper HA VAL 104 - QD2 LEU 118 4.16 20 0.27 0.37 ++*+++++++++++++++++ peak 3938 Upper HA PRO 109 - H GLY 110 3.21 20 0.36 0.37 +++++++++++++++*++++ peak 560 Upper H GLU 113 - HA GLU 114 4.61 20 0.55 0.58 +++++++++++++++++++* peak 3875 Upper HA GLU 113 - H ALA 115 4.27 20 0.31 0.36 +*++++++++++++++++++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 14 0.22 0.35 ++++ + + +++++++ * peak 575 Upper HA GLU 113 - QB ALA 117 4.47 20 0.52 0.63 +++++++++++++++++++* peak 1696 Upper HG2 GLU 113 - H GLU 114 4.63 15 0.24 0.37 +*++ ++ +++++ ++++ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.51 12 0.21 0.27 + + * ++++++ +++ peak 502 Upper HA GLU 114 - H ALA 116 3.79 20 0.35 0.38 +++++++++++++++++++* peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.44 0.53 +++++++++++++*++++++ peak 1292 Upper H ALA 115 - QB ALA 116 3.96 18 0.23 0.29 +*+ +++++++++ ++++++ peak 1285 Upper H ALA 115 - QD2 LEU 118 4.29 20 0.36 0.43 +++++++++++++*++++++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.57 0.59 ++++++++*+++++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.31 0.37 ++++++++++++*+++++++ peak 974 Upper HA ALA 116 - HB VAL 119 3.74 10 0.14 0.33 *+ ++ ++ + +++ peak 3960 Upper HA ALA 116 - QG1 VAL 119 4.20 7 0.12 0.36 ++ + * +++ peak 3959 Upper H ALA 117 - QB ASP 120 4.80 7 0.19 0.25 ++ + * + ++ peak 1289 Upper HB3 LEU 118 - H VAL 119 3.67 9 0.20 0.27 + ++ + ++ ++ * peak 1311 Upper QQD LEU 118 - H GLY 121 4.36 20 0.44 0.50 ++++*+++++++++++++++ peak 1322 Upper H VAL 119 - HA ASP 120 4.92 20 0.40 0.46 +++++++++++++*++++++ peak 626 Upper H GLY 121 - QB LEU 122 4.44 8 0.21 0.47 + + + + * + ++ peak 1319 Upper H LEU 122 - HB2 LEU 122 3.37 20 0.26 0.29 ++*+++++++++++++++++ peak 1326 Upper HA LEU 122 - HG LEU 122 3.35 20 0.32 0.37 +++++++++++++++++++* peak 563 Upper QG ARG 123 - H ARG 124 3.67 12 0.17 0.34 +++ +*+ ++ ++++ peak 1338 Upper H ARG 124 - H GLU 125 4.05 6 0.08 0.28 + + ++* + peak 589 VdW CG TRP 72 - C TRP 72 2.90 20 0.24 0.25 ++++++++++*+++++++++ VdW HA ARG 74 - CD PRO 75 2.60 20 0.27 0.30 ++++++++++++++++*+++ VdW C ARG 74 - H GLU 76 2.45 20 0.33 0.38 ++++++++++*+++++++++ VdW HA PRO 75 - CE MET 83 2.60 6 0.13 0.24 +++ *+ + VdW O LYS 80 - HB2 LEU 84 2.30 11 0.15 0.29 +++ + +++ +*+ + VdW O LYS 80 - CG LEU 84 2.90 6 0.16 0.42 ++* ++ + VdW O LYS 80 - CD2 LEU 84 2.90 6 0.14 0.51 +++ ++ * VdW O LEU 84 - N VAL 88 2.75 20 0.31 0.35 ++++++++++++++*+++++ VdW O LEU 84 - H VAL 88 1.80 20 0.25 0.29 ++++++++++++++*+++++ VdW O GLU 85 - HB3 LEU 89 2.30 20 0.28 0.31 +++++++*++++++++++++ VdW N LEU 87 - CD1 LEU 87 3.05 20 0.29 0.30 +++++*++++++++++++++ VdW H LEU 87 - CD1 LEU 87 2.55 20 0.28 0.30 +++++++++++++*++++++ VdW CD2 LEU 87 - N VAL 88 3.05 19 0.24 0.27 ++ +++++++++++*+++++ VdW HD21 LEU 87 - N VAL 88 2.45 7 0.08 0.25 * ++ + + + + VdW HD22 LEU 87 - N VAL 88 2.45 9 0.11 0.26 + +* ++ + ++ + VdW CA LEU 89 - CD2 LEU 89 3.00 12 0.14 0.23 + + ++++ *+ ++ ++ VdW O PRO 97 - CB GLN 101 2.90 20 0.29 0.32 ++*+++++++++++++++++ VdW O GLU 114 - HG LEU 118 2.30 6 0.19 0.26 ++ + + *+ Angle PSI SER 79 155.00 175.00 20 12.61 22.35 +++++++++++++++*++++ Angle PHI GLU 81 -73.00 -53.00 11 6.71 22.06 + ++ ++ ++ ++ + * Angle PSI GLU 81 -50.00 -30.00 17 8.18 15.21 ++ +++ ++*+++++++ ++ Angle PSI MET 83 -52.00 -32.00 6 4.39 16.72 +++ ++ * Angle PSI LEU 84 -52.00 -32.00 14 5.06 8.96 ++*++++++ +++ + + Angle PHI GLU 85 -75.00 -55.00 20 8.69 11.31 +++++++++++++*++++++ Angle PSI GLU 85 -54.00 -34.00 20 10.29 12.04 *+++++++++++++++++++ Angle PSI LEU 86 -51.00 -31.00 20 9.53 9.83 ++++*+++++++++++++++ Angle PHI LEU 87 -77.00 -57.00 20 27.43 28.94 ++++*+++++++++++++++ Angle PSI LEU 87 -51.00 -31.00 19 6.45 7.98 +++++ ++++*+++++++++ Angle PSI PRO 97 132.20 154.90 20 16.08 16.39 +++++++++*++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 7.74 9.77 +++++++++++++*++++++ Angle PHI GLU 99 -76.00 -56.00 20 10.79 11.81 ++++++++*+++++++++++ Angle PHI ILE 100 -73.00 -53.00 19 7.31 9.40 ++++++++ ++++*++++++ Angle PHI ASP 120 -69.00 -49.00 8 5.07 14.89 + +* + +++ + 123 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.74 +/- 0.23 A (0.41..1.29 A; 20 structures) Average heavy atom RMSD to mean : 1.04 +/- 0.19 A (0.81..1.54 A; 20 structures)