Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 15.61 50 0.0434 0.75 14 17.4 0.43 11 2.2006 16.07 2 15.76 58 0.0451 0.69 9 17.0 0.33 11 1.9792 16.33 3 15.85 47 0.0421 0.91 19 17.9 0.45 10 2.1955 16.73 4 15.95 47 0.0450 1.65 15 15.7 0.46 9 2.0379 16.13 5 16.07 58 0.0449 0.93 14 17.9 0.40 11 2.0212 16.15 6 16.53 52 0.0434 0.89 18 16.7 0.45 12 2.3201 16.36 7 16.59 52 0.0476 1.73 12 15.8 0.37 10 1.9146 16.09 8 16.59 52 0.0475 1.82 13 14.8 0.46 7 1.9278 16.13 9 16.74 57 0.0465 0.78 10 17.4 0.30 9 2.1784 16.31 10 17.20 49 0.0482 1.73 10 16.0 0.41 11 2.0785 16.89 11 17.36 56 0.0473 1.69 18 16.8 0.41 12 2.0937 16.18 12 17.61 52 0.0483 1.53 13 16.7 0.35 11 2.2366 16.19 13 17.67 48 0.0475 1.96 17 15.8 0.46 8 2.1641 16.16 14 17.76 53 0.0442 0.84 22 20.3 0.44 13 2.1723 16.21 15 17.80 55 0.0490 1.88 12 17.1 0.42 9 1.9338 16.56 16 17.93 50 0.0448 1.05 19 18.9 0.46 13 2.3430 16.82 17 18.42 55 0.0494 1.90 15 17.4 0.35 9 1.9107 16.17 18 18.48 57 0.0490 1.69 16 16.9 0.41 12 2.1983 16.80 19 18.69 60 0.0505 1.90 13 17.4 0.38 11 2.0130 16.29 20 18.92 60 0.0500 1.76 12 16.6 0.53 7 2.1427 16.91 Ave 17.18 53 0.0467 1.40 15 17.0 0.41 10 2.1031 16.37 +/- 1.02 4 0.0024 0.46 3 1.2 0.05 2 0.1289 0.29 Min 15.61 47 0.0421 0.69 9 14.8 0.30 7 1.9107 16.07 Max 18.92 60 0.0505 1.96 22 20.3 0.53 13 2.3430 16.91 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 11 0.13 0.25 +++ + ++ * + +++ peak 736 Upper HB3 PHE 47 - QD2 LEU 68 5.24 11 0.22 0.45 * +++ +++ ++ ++ peak 2508 Upper QD PHE 47 - H ARG 70 4.91 18 0.26 0.38 ++ +++++*+++++++ +++ peak 97 Upper QE PHE 47 - HG LEU 68 5.50 8 0.16 0.27 + ++ + + *++ peak 2527 Upper QE PHE 50 - QD TYR 52 3.63 15 0.24 0.36 +++++ + ++++++* + + peak 60 Upper QE PHE 50 - H LEU 62 4.88 8 0.16 0.38 + + + + ++* + peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.34 0.45 +++++++++++++++*++++ peak 245 Upper QE TYR 52 - QB ALA 61 3.54 13 0.22 0.42 +++++ + ++ ++ *++ peak 1664 Upper HA THR 56 - HB THR 56 2.40 13 0.22 0.32 ++ ++++ + *+ ++++ peak 110 Upper H GLY 57 - H GLU 60 5.28 11 0.21 0.29 + *+++ + ++ +++ peak 398 Upper H GLY 57 - QG GLU 60 4.87 17 0.23 0.33 ++++++ +++*++++++ + peak 824 Upper QB GLN 59 - H LEU 62 4.22 20 0.50 0.71 *+++++++++++++++++++ peak 881 Upper H GLU 60 - QB ALA 63 4.66 8 0.17 0.45 +++ + + +*+ peak 863 Upper H LEU 62 - HG LEU 62 3.31 16 0.44 0.59 +++++ + ++* +++++++ peak 884 Upper QB ALA 63 - H LEU 65 4.20 10 0.18 0.26 * +++ + ++ +++ peak 1698 Upper QQD LEU 65 - H LEU 68 4.58 14 0.18 0.25 +++++* +++ +++ + + peak 979 Upper H LEU 68 - HG LEU 68 4.23 8 0.11 0.23 + + +++ *+ + peak 2528 Upper H LEU 68 - QD1 LEU 68 3.92 7 0.11 0.23 +*+ + ++ + peak 971 Upper H TRP 72 - HA ARG 74 4.99 20 0.44 0.84 +++++++++++++*++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.54 0.59 +++++++++++++++++++* peak 212 Upper H ARG 74 - QQD LEU 84 4.40 17 0.37 0.78 ++ +++++*++ ++++++ + peak 3026 Upper H VAL 77 - QG1 VAL 77 3.25 7 0.14 0.53 * + +++ + + peak 1028 Upper HA LYS 80 - QQD LEU 84 3.08 7 0.21 0.69 +*+ + + + + peak 816 Upper QD LYS 80 - QQD LEU 84 4.75 8 0.15 0.46 + + * + ++++ peak 2853 Upper HA GLN 82 - H LEU 86 4.92 6 0.14 0.45 + + +*++ peak 381 Upper H MET 83 - QG MET 83 3.45 11 0.29 0.54 ++ + * ++ + + ++ + peak 1068 Upper H MET 83 - QE MET 83 3.48 9 0.18 0.57 + + + *+++++ peak 1070 Upper H LEU 84 - HG LEU 84 3.74 11 0.29 0.68 + ++ *+ + + ++++ peak 3022 Upper QB LEU 84 - H LEU 86 4.06 18 0.33 0.56 ++++++++*++ +++++++ peak 3009 Upper QB LEU 84 - H LEU 87 4.55 10 0.22 0.45 + ++ *+ + ++++ peak 3011 Upper QB LEU 84 - HA VAL 88 4.65 7 0.16 0.79 + ++ * ++ + peak 3138 Upper QQD LEU 84 - QB LEU 89 3.86 20 1.38 1.96 ++++++++++++*+++++++ peak 3169 Upper H GLU 85 - HB VAL 88 3.32 20 0.48 0.56 +*++++++++++++++++++ peak 1084 Upper HA GLU 85 - QG2 VAL 88 3.95 12 0.26 0.62 + ++ ++*+ + ++++ peak 3151 Upper H LEU 86 - HB VAL 88 3.96 20 0.48 0.60 +++++++*++++++++++++ peak 1092 Upper HA LEU 86 - HB2 LEU 89 4.73 7 0.13 0.42 ++ ++ + + * peak 1888 Upper H LEU 87 - QD1 LEU 87 3.77 7 0.16 0.59 + * +++ ++ peak 1104 Upper QQD LEU 87 - H LEU 89 3.87 16 0.26 0.53 ++++++++++* ++ +++ peak 1132 Upper QQD LEU 87 - H GLN 91 4.23 7 0.16 0.62 + *+ + ++ + peak 1154 Upper H GLU 90 - QD PRO 112 4.99 20 0.41 0.65 ++++++++*+++++++++++ peak 411 Upper HA LEU 93 - QB ALA 95 4.52 20 0.36 0.42 ++++++++++++++++++*+ peak 3274 Upper H LEU 96 - HA GLN 101 5.10 7 0.18 0.25 * ++ + + ++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 10 0.21 0.28 ++ ++ + * ++++ peak 1220 Upper QB PRO 97 - QD1 ILE 100 4.29 9 0.14 0.35 + ++ + + * ++ + peak 3396 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.34 ++++++++++++++++++*+ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.66 0.67 ++++++++++++++++*+++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.42 0.46 ++++++++++++*+++++++ peak 469 Upper H GLN 101 - HG2 GLN 101 4.27 20 0.24 0.24 +++++++++++++++++*++ peak 4109 Upper H GLN 101 - QG GLN 101 3.67 20 0.28 0.28 *+++++++++++++++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 11 0.21 0.30 + ++ + ++* +++ + peak 3938 Upper H GLN 105 - QG GLN 105 3.51 15 0.18 0.24 +++++ ++ ++ ++ ++*+ peak 1215 Upper HA GLU 113 - H ALA 115 4.27 20 0.40 0.45 *+++++++++++++++++++ peak 567 Upper HA GLU 113 - QB ALA 117 4.46 20 0.45 0.55 *+++++++++++++++++++ peak 1696 Upper HA GLU 114 - H ALA 116 3.79 20 0.38 0.41 +++*++++++++++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.31 0.37 ++++++++++++++++*+++ peak 1292 Upper H ALA 115 - QD2 LEU 118 4.29 17 0.23 0.30 ++ ++ ++++++++*++++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.53 0.55 ++*+++++++++++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.33 0.36 +++++++++++++++*++++ peak 974 Upper HA ALA 116 - QG1 VAL 119 4.19 12 0.16 0.30 ++++++ + +++ * + peak 3959 Upper H ALA 117 - QB ASP 120 4.80 9 0.19 0.27 ++ + + +++ + * peak 1289 Upper QQD LEU 118 - H GLY 121 4.36 20 0.53 0.60 +++++*++++++++++++++ peak 1322 Upper H LEU 122 - HB3 LEU 122 3.37 19 0.25 0.28 ++++++++++ ++++++*++ peak 1327 Upper HA ARG 123 - HG2 ARG 123 3.53 11 0.22 0.35 ++ + + + ++ +*+ + peak 1231 VdW CG GLU 67 - C GLU 67 2.90 17 0.21 0.23 ++++++*+++++++ +++ VdW CG TRP 72 - C TRP 72 2.90 20 0.23 0.25 +++++++++++++*++++++ VdW HA ARG 74 - CD PRO 75 2.60 14 0.19 0.30 ++++ +++* +++ ++ + VdW O LYS 80 - HB2 LEU 84 2.30 9 0.14 0.32 + ++ * ++ + ++ VdW O LEU 84 - N LEU 86 2.75 8 0.15 0.26 + + ++ * + + + VdW O LEU 84 - N VAL 88 2.75 19 0.34 0.53 ++++++++ ++++++++++* VdW O LEU 84 - H VAL 88 1.80 18 0.27 0.40 ++++++++ ++ +++++++* VdW CG1 VAL 88 - C VAL 88 2.90 12 0.24 0.33 ++ *+ ++ +++ +++ VdW O PRO 97 - CB GLN 101 2.90 20 0.29 0.30 *+++++++++++++++++++ Angle PHI GLU 76 -78.00 -58.00 13 4.93 7.91 ++++*+ ++++ +++ Angle PSI GLU 76 -40.00 -6.00 6 3.55 9.23 + + + + *+ Angle PSI SER 79 155.00 175.00 7 3.51 8.82 + *+ + + + + Angle PHI GLU 85 -75.00 -55.00 20 12.00 16.49 +++++++++++++++++++* Angle PSI GLU 85 -54.00 -34.00 17 6.71 12.64 +++++++ +++*+++ +++ Angle PSI LEU 86 -51.00 -31.00 14 6.21 10.11 *+++++ + ++++ ++ + Angle PHI LEU 87 -77.00 -57.00 18 10.59 16.73 ++*++++ +++++++++++ Angle PHI VAL 88 -78.00 -58.00 8 3.94 12.37 + ++ ++ + + * Angle PSI PRO 97 132.20 154.90 20 16.36 16.91 +++++++++++++++++++* Angle PSI PRO 98 -46.00 -28.00 20 7.73 9.12 ++++++++++++*+++++++ Angle PHI GLU 99 -76.00 -56.00 20 10.61 11.46 ++++++*+++++++++++++ Angle PHI ILE 100 -73.00 -53.00 16 5.62 6.96 +++ ++++ +++ + *++++ 63 violated distance constraints. 12 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 4.42 +/- 2.09 A (2.38..10.82 A; 20 structures) Average heavy atom RMSD to mean : 4.89 +/- 2.28 A (2.70..11.66 A; 20 structures)