Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.07 44 0.0344 0.87 10 19.3 0.44 3 1.6422 10.20 2 12.48 49 0.0347 0.86 14 20.4 0.32 8 1.9463 10.78 3 12.55 49 0.0346 0.81 14 20.4 0.38 5 1.9137 12.68 4 12.67 49 0.0330 0.86 13 22.4 0.42 5 1.8296 10.81 5 12.86 51 0.0356 0.89 15 20.3 0.38 6 1.7059 9.54 6 12.87 49 0.0338 0.85 16 22.8 0.36 5 1.7572 12.17 7 12.97 45 0.0348 1.02 7 21.8 0.35 9 1.9804 9.79 8 13.03 51 0.0349 0.87 10 22.4 0.33 9 1.9713 9.69 9 13.07 47 0.0363 0.81 8 20.1 0.34 9 1.8737 11.34 10 13.21 51 0.0367 0.88 8 20.4 0.26 10 2.0131 10.29 11 13.29 49 0.0346 0.86 13 23.0 0.35 8 1.9598 9.54 12 13.34 48 0.0359 0.89 11 20.5 0.38 9 1.9917 10.08 13 13.40 45 0.0356 0.97 12 21.8 0.38 7 1.9464 11.03 14 13.48 52 0.0358 0.97 8 22.1 0.34 11 2.2154 10.72 15 13.49 49 0.0352 0.87 11 23.1 0.33 7 1.9397 9.85 16 13.65 44 0.0366 0.92 11 21.0 0.32 9 2.1342 11.68 17 13.68 49 0.0379 0.89 8 20.2 0.30 10 2.0583 9.57 18 13.72 52 0.0371 0.96 7 20.4 0.38 12 2.1391 12.16 19 13.78 46 0.0350 0.86 13 23.7 0.41 8 2.0169 11.21 20 13.83 51 0.0364 0.89 10 23.0 0.32 8 1.9858 10.31 Ave 13.17 49 0.0354 0.89 11 21.5 0.35 8 1.9510 10.67 +/- 0.47 2 0.0012 0.05 3 1.3 0.04 2 0.1375 0.93 Min 12.07 44 0.0330 0.81 7 19.3 0.26 3 1.6422 9.54 Max 13.83 52 0.0379 1.02 16 23.7 0.44 12 2.2154 12.68 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HD2 HIS 18 4.10 9 0.19 0.25 ++ ++ + *+ ++ peak 493 Upper HD2 HIS 18 - H VAL 79 4.10 20 0.28 0.30 +++++++++*++++++++++ peak 495 Upper HD2 HIS 18 - HA SER 81 3.48 15 0.21 0.26 +++++* + +++ ++ +++ peak 489 Upper QB ASN 19 - HB VAL 75 3.94 19 0.30 0.46 ++ ++++++++++++++*++ peak 125 Upper QB ASN 19 - QE MET 77 3.27 6 0.14 0.39 + + ++ + * peak 4334 Upper H VAL 20 - H GLY 78 5.06 16 0.27 0.37 ++ +++*+++ + ++++++ peak 951 Upper QD PHE 21 - QG2 ILE 63 4.06 6 0.15 0.25 + + + + * + peak 760 Upper QD PHE 21 - H GLY 73 4.19 6 0.18 0.28 + * + + ++ peak 1907 Upper QE PHE 21 - QB ALA 45 3.83 6 0.18 0.26 + + * + + + peak 717 Upper QD PRO 29 - HB ILE 42 4.23 8 0.18 0.28 + ++ +* + + + peak 271 Upper QG2 THR 39 - HD3 PRO 40 3.79 20 0.41 0.56 +++++++++++++*++++++ peak 3172 Upper H ILE 42 - QG2 ILE 42 3.49 19 0.30 0.40 ++++++*+++++++++++ + peak 55 Upper H ILE 42 - QG2 VAL 43 4.48 20 0.45 0.95 +++++++++++++++++*++ peak 2160 Upper HA ILE 42 - QQG VAL 75 3.99 19 0.34 0.50 ++ ++++++++++++++*++ peak 2793 Upper HB VAL 43 - H VAL 75 4.85 8 0.20 0.41 ++ + +* + + + peak 2552 Upper QQG VAL 43 - H ALA 45 4.08 15 0.33 0.48 ++++++ +++*+ + + ++ peak 4594 Upper QG1 VAL 43 - QB ALA 45 4.24 15 0.65 0.89 ++++++ ++++* + + ++ peak 3762 Upper QQG VAL 43 - H ASP 106 4.02 15 0.27 0.46 ++++*+ +++++ + + ++ peak 455 Upper QG2 VAL 43 - H ASP 106 4.91 13 0.19 0.30 ++++++ +*+++ + + peak 1988 Upper QB ALA 45 - H MET 111 4.72 20 0.30 0.38 ++++++++++++*+++++++ peak 3761 Upper H THR 46 - QB GLU 105 5.07 11 0.18 0.27 ++++ +++ + * ++ peak 2072 Upper H PHE 50 - H GLU 70 4.21 9 0.22 0.39 +++ *++ + ++ peak 359 Upper HB2 PHE 50 - HB ILE 63 5.47 6 0.18 0.28 +* ++ + + peak 1566 Upper QE PHE 50 - H VAL 98 4.87 16 0.24 0.33 +++++ +++++++ *++ + peak 1873 Upper H LEU 59 - HG LEU 59 3.69 9 0.20 0.45 + ++ ++ + *++ peak 113 Upper H ILE 63 - QG MET 117 4.21 7 0.19 0.35 ++ + *++ + peak 984 Upper QG2 ILE 63 - H TYR 116 4.64 19 0.29 0.42 +++++++++++++++ ++*+ peak 2193 Upper H GLU 70 - HB2 GLU 70 3.78 6 0.17 0.25 + + *+ ++ peak 2153 Upper H GLU 70 - H VAL 71 3.95 13 0.22 0.30 ++ + +++++ * ++++ peak 442 Upper QB LEU 76 - H MET 77 3.28 20 0.30 0.34 ++*+++++++++++++++++ peak 91 Upper HB2 LEU 76 - H MET 77 4.00 10 0.17 0.25 *+ ++ + + +++ + peak 89 Upper QQD LEU 76 - H MET 77 3.57 19 0.34 0.56 ++++*++++++++++++ ++ peak 87 Upper H MET 77 - QE MET 77 4.16 17 0.31 0.50 ++ ++++++++++* ++++ peak 4340 Upper QG MET 77 - H GLY 78 4.10 12 0.20 0.27 ++ + + +*+ + ++++ peak 950 Upper HG3 MET 77 - H GLY 78 4.73 15 0.30 0.45 ++ + ++++++ ++* +++ peak 950 Upper HA VAL 79 - QQD LEU 84 4.48 10 0.21 0.32 ++ + +++++ *+ peak 3884 Upper HA GLU 83 - QD2 ASN 86 3.92 8 0.09 0.29 + + ++ + *+ + peak 1644 Upper HA GLU 83 - HD22 ASN 86 4.62 12 0.18 0.34 ++ + ++ +++ ++ +* peak 1644 Upper QQD LEU 84 - QB LYS 114 3.53 15 0.23 0.33 +*+ ++++++ + +++++ peak 4494 Upper H ASN 86 - QB ALA 89 4.05 8 0.19 0.27 + + + + + +*+ peak 310 Upper HA LEU 87 - QD1 LEU 87 3.39 20 0.39 0.41 ++++++++*+++++++++++ peak 2178 Upper HA LEU 87 - HB VAL 90 4.04 7 0.11 0.27 + + + ++* + peak 2548 Upper H GLU 96 - QG2 ILE 119 4.92 19 0.25 0.31 +++++*+++++++++ ++++ peak 886 Upper QG1 VAL 98 - H THR 115 4.18 20 0.49 0.60 +++++++*++++++++++++ peak 552 Upper QG2 VAL 98 - HG2 MET 117 4.31 8 0.17 0.30 *++ +++ + + peak 3399 Upper H THR 99 - QE MET 117 5.09 18 0.28 0.35 ++++++++++*++ + ++++ peak 4351 Upper QQG VAL 100 - QB MET 117 4.20 10 0.17 0.30 +++ +++* + ++ peak 4543 Upper H ILE 102 - HB ILE 102 3.58 19 0.29 0.33 ++++++++*++++++++ ++ peak 579 Upper QG1 ILE 102 - H ALA 112 4.10 13 0.31 0.54 + +++ +++*++ +++ peak 31 Upper HB VAL 103 - HA LYS 110 4.61 10 0.18 0.28 ++ +* + ++ + ++ peak 3050 Upper QQG VAL 103 - H SER 108 3.93 6 0.23 0.56 + + + * ++ peak 609 Upper H ARG 104 - H GLU 109 4.11 19 0.40 0.53 ++++++++*++++++ ++++ peak 251 Upper HB2 GLU 109 - H LYS 110 4.11 10 0.26 0.51 *++ + ++ + + ++ peak 4151 Upper H LYS 110 - HB2 LYS 110 3.40 11 0.18 0.23 + + + * ++++ +++ peak 95 Upper H ASN 120 - QB ALA 122 4.85 16 0.32 0.56 +++++ ++*++ +++ ++ + peak 3294 Upper QD PHE 132 - H GLU 134 4.39 15 0.39 0.79 ++ + + +++ ++ +*++++ peak 182 Upper HA LYS 140 - QG1 ILE 144 4.31 8 0.11 0.26 + + * + + +++ peak 2394 Upper QG1 ILE 144 - H PHE 147 4.34 20 0.35 0.39 ++++++*+++++++++++++ peak 812 Upper HA PHE 147 - QE PHE 147 3.84 20 0.26 0.30 +++++++++++++*++++++ peak 214 VdW HA ASP 28 - CD PRO 29 2.60 12 0.18 0.28 + *++ + +++ +++ + VdW H TYR 60 - CG TYR 60 2.55 14 0.22 0.39 * +++++ + ++++ +++ VdW HA VAL 64 - CD PRO 65 2.60 6 0.18 0.23 ++ + *+ + VdW N LEU 76 - CD1 LEU 76 3.05 10 0.17 0.42 ++ * + + + ++ ++ VdW CG1 VAL 90 - C VAL 90 2.90 8 0.10 0.25 ++ ++ + * ++ VdW O ARG 104 - O ASN 107 2.60 7 0.20 0.31 ++ + + * ++ VdW C ASN 107 - H GLU 109 2.45 9 0.16 0.23 +* + ++ + + ++ VdW HB3 MET 117 - CE MET 117 2.60 6 0.10 0.26 *+++ + + VdW HA TRP 118 - CE3 TRP 118 2.60 8 0.16 0.24 ++ + ++ + +* VdW O ASN 120 - C LYS 121 2.80 19 0.26 0.34 ++++++++*++++++ ++++ VdW O ALA 122 - C ASP 123 2.80 14 0.25 0.44 *+++++++ +++ + ++ VdW CG PHE 132 - C PHE 132 2.90 9 0.11 0.25 +++++ * + + + VdW CG2 ILE 144 - C ILE 144 2.90 18 0.23 0.26 ++++++ ++*+++++++++ Angle PSI ASN 33 -52.00 -32.00 9 3.87 10.29 +++* +++++ Angle PSI PRO 40 116.00 150.00 11 5.38 9.07 ++ +++ +++ + + * Angle PSI SER 44 123.00 143.00 15 7.87 12.68 ++*+++ +++++ + + ++ Angle PSI CYS 62 148.00 170.00 14 5.45 8.76 *+++ +++++ ++ ++ + Angle PHI ILE 63 -151.00 -129.00 9 4.16 8.52 * + ++++ + ++ Angle PHI GLU 91 -77.00 -57.00 6 4.05 6.92 ++ +* + + Angle PSI GLU 91 -45.00 -23.00 12 5.40 8.37 + ++ ++ *+ +++++ Angle PHI ASN 93 -85.00 -59.00 10 5.04 6.61 + + ++ +*++ + + Angle PHI TRP 118 -129.00 -69.00 6 4.36 11.68 + + + *+ + Angle PSI ASN 120 -9.00 11.00 11 5.40 8.13 + ++*++++ + + + Angle PSI GLU 133 -49.00 -29.00 6 2.29 6.29 + + + + +* 59 violated distance constraints. 11 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.52 +/- 0.10 A (0.38..0.76 A; 20 structures) Average heavy atom RMSD to mean : 1.02 +/- 0.12 A (0.86..1.27 A; 20 structures)