Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.43 49 0.0330 0.71 4 16.3 0.28 5 1.6787 18.86 2 12.88 58 0.0337 0.71 4 16.9 0.26 5 1.6751 18.74 3 12.92 59 0.0333 0.70 3 17.8 0.28 5 1.6744 18.85 4 12.95 55 0.0332 0.69 6 18.0 0.25 6 1.7211 18.22 5 12.98 60 0.0333 0.70 6 18.1 0.26 4 1.6004 17.86 6 13.06 57 0.0337 0.68 4 17.7 0.23 3 1.6385 18.20 7 13.11 59 0.0332 0.69 6 18.6 0.26 5 1.5725 17.61 8 13.12 63 0.0341 0.69 6 17.5 0.23 5 1.6202 18.15 9 13.17 60 0.0335 0.69 4 18.7 0.24 5 1.6310 18.26 10 13.30 61 0.0336 0.72 9 18.1 0.25 6 1.6046 18.87 11 13.33 68 0.0340 0.71 5 18.6 0.25 5 1.6453 18.07 12 13.51 57 0.0342 0.72 6 18.1 0.28 5 1.6568 17.78 13 13.63 66 0.0344 0.72 6 18.5 0.30 7 1.6456 17.88 14 13.70 62 0.0340 0.68 9 19.4 0.26 5 1.6180 17.68 15 13.82 66 0.0346 0.70 5 19.0 0.26 5 1.6709 17.92 16 13.96 61 0.0355 0.72 6 17.4 0.31 5 1.5978 18.64 17 14.02 63 0.0351 0.70 8 18.1 0.27 6 1.6757 18.19 18 14.14 61 0.0341 0.70 11 21.0 0.26 4 1.6775 17.90 19 14.17 55 0.0339 0.70 12 19.8 0.37 5 1.5698 17.74 20 14.20 66 0.0347 0.68 10 19.4 0.25 4 1.6065 18.05 Ave 13.42 60 0.0340 0.70 7 18.3 0.27 5 1.6390 18.17 +/- 0.50 4 0.0006 0.01 2 1.0 0.03 1 0.0391 0.40 Min 12.43 49 0.0330 0.68 3 16.3 0.23 3 1.5698 17.61 Max 14.20 68 0.0355 0.72 12 21.0 0.37 7 1.7211 18.87 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 15 0.18 0.25 +* ++ ++ +++++++++ peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 7 0.09 0.28 +++++ + * peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.40 0.49 ++++++++++++++++++*+ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.39 0.46 +++++++++*++++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 8 0.19 0.26 + + + ++ +*+ peak 86 Upper QE PHE 50 - H LEU 62 4.88 6 0.15 0.24 ++ ++ *+ peak 78 Upper QB HIS 51 - QB ALA 395 3.91 20 0.26 0.34 ++++++++++++*+++++++ peak 8174 Upper H TYR 52 - QD TYR 52 3.89 20 0.29 0.30 ++++++*+++++++++++++ peak 62 Upper QE TYR 52 - QB ALA 395 4.44 20 0.52 0.66 ++++++++++++++++++*+ peak 234 Upper QB GLU 53 - HB THR 56 4.18 12 0.21 0.25 + ++++*+ +++ + + peak 2102 Upper QB GLU 53 - QB ALA 61 4.28 20 0.37 0.41 ++++++++++++++++++*+ peak 8142 Upper QG GLU 53 - QB ALA 55 3.69 20 0.38 0.44 ++++*+++++++++++++++ peak 1710 Upper HA THR 56 - QG2 THR 56 2.99 20 0.21 0.22 +++++*++++++++++++++ peak 704 Upper HB THR 56 - QB GLU 60 3.95 7 0.14 0.28 + ++++ + * peak 2332 Upper QG2 THR 56 - QE2 GLN 64 3.69 10 0.17 0.28 ++ + *++ ++ + + peak 1772 Upper H GLY 57 - QG GLU 60 4.87 20 0.28 0.35 ++++++++++++++*+++++ peak 824 Upper H GLN 59 - HG LEU 62 5.16 20 0.57 0.65 +++*++++++++++++++++ peak 839 Upper HA GLN 59 - QB ALA 61 4.64 20 0.34 0.38 ++++++++++++++*+++++ peak 1604 Upper QB GLN 59 - QB ALA 416 3.31 9 0.19 0.32 +++ + ++ *+ + peak 8137 Upper H GLU 60 - QG GLU 60 3.48 13 0.32 0.49 + *++++++++ ++ + peak 860 Upper H GLU 60 - HG2 GLU 60 4.27 7 0.13 0.25 + * + + ++ + peak 860 Upper H GLU 60 - QB ALA 63 4.66 20 0.34 0.44 ++++++++++++*+++++++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.55 13 0.16 0.25 + +++++++++ *+ + peak 2227 Upper QG GLU 60 - H LEU 62 5.28 7 0.19 0.71 *+ ++ + ++ peak 2244 Upper H LEU 62 - HG LEU 62 3.31 20 0.64 0.70 *+++++++++++++++++++ peak 884 Upper HA LEU 62 - QD2 LEU 65 4.32 6 0.18 0.29 +*++ + + peak 2369 Upper QD1 LEU 62 - HA GLU 413 4.41 17 0.23 0.26 +++++++ +++++++*+ + peak 3837 Upper QD2 LEU 62 - HG3 PRO 412 5.35 20 0.37 0.44 +*++++++++++++++++++ peak 3747 Upper H ARG 66 - QD ARG 66 4.04 15 0.21 0.29 +++++ ++ ++++++* + peak 940 Upper H GLU 67 - H ARG 70 4.50 16 0.23 0.30 ++ *++++++ ++++++ + peak 195 Upper HA CYS 69 - QQG VAL 388 4.20 9 0.18 0.26 +++ +* +++ + peak 3150 Upper H ARG 70 - HE3 TRP 72 4.82 20 0.31 0.42 +++*++++++++++++++++ peak 136 Upper H GLN 71 - QG ARG 74 4.38 15 0.21 0.31 +++ + +++++++ ++ + * peak 286 Upper H TRP 72 - HA ARG 74 5.00 20 0.40 0.43 +++++++++++*++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.42 *+++++++++++++++++++ peak 214 Upper HA SER 79 - H GLU 81 4.05 20 0.28 0.39 +++++++++++++++++*++ peak 344 Upper HA LYS 80 - QD LYS 80 3.89 6 0.09 0.32 + ++ * + + peak 284 Upper QB LYS 80 - H GLN 82 4.34 6 0.18 0.23 + +++ + * peak 1060 Upper QD LYS 80 - QQD LEU 84 4.75 8 0.16 0.34 +++ ++++ * peak 2853 Upper HA LEU 84 - HG LEU 87 4.76 9 0.14 0.34 ++ * + ++ + ++ peak 3128 Upper QQD LEU 84 - H LEU 86 4.76 6 0.17 0.53 ++ + + + * peak 3023 Upper HA GLU 85 - HG2 GLU 85 3.45 6 0.08 0.28 + ++ * + + peak 326 Upper HA GLU 85 - QG1 VAL 88 3.95 20 0.29 0.38 ++++++++++++++*+++++ peak 3032 Upper H LEU 86 - HB2 LEU 87 5.22 8 0.26 0.59 +* + ++ + + + peak 3105 Upper HA LEU 86 - H GLU 90 4.59 9 0.16 0.26 + ++ + +* + ++ peak 3087 Upper H LEU 87 - HG LEU 87 4.00 12 0.27 0.47 +++++ + ++ + ++ * peak 3100 Upper H LEU 87 - QD1 LEU 87 3.78 20 0.50 0.58 ++++++++++++++++*+++ peak 1104 Upper H PHE 92 - QB PRO 112 4.41 14 0.22 0.30 +++ ++++ ++++ +*+ peak 1166 Upper H LEU 93 - HG LEU 93 3.91 7 0.13 0.40 + + * ++ ++ peak 2718 Upper QD1 LEU 93 - H ALA 115 5.29 9 0.14 0.27 *+++ + + + ++ peak 3299 Upper QB ALA 95 - QE TYR 352 4.59 17 0.22 0.27 + ++++* ++++++++++ + peak 8176 Upper H LEU 96 - QG2 ILE 100 4.88 13 0.21 0.27 + ++ + + +++++ +*+ peak 1673 Upper H LEU 96 - HA GLN 101 5.10 18 0.27 0.34 ++++++ ++++ +++*++++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 18 0.27 0.42 +*+ ++++ +++++++++++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.70 0.72 +++++++++*++++++++++ peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.27 0.30 +++++++*++++++++++++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 7 0.19 0.25 +++ * + + + peak 232 Upper HB ILE 100 - QD TYR 352 4.46 19 0.24 0.34 ++++++++++++* ++++++ peak 8342 Upper H GLN 101 - QG GLN 101 3.67 20 0.30 0.30 ++++++++++++*+++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.24 0.26 ++++++++++++++++*+++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 12 0.17 0.31 ++ +++ +++++ *+ peak 3938 Upper QB GLN 107 - H LEU 118 4.91 19 0.27 0.33 + +*++++++++++++++++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 20 0.25 0.27 +++++*++++++++++++++ peak 1253 Upper HA GLU 113 - H ALA 115 4.27 20 0.42 0.49 *+++++++++++++++++++ peak 567 Upper HA GLU 113 - H ALA 117 4.46 20 0.41 0.48 +++++*++++++++++++++ peak 575 Upper H GLU 114 - QQD LEU 118 4.80 11 0.17 0.25 ++ ++ + +++* ++ peak 1278 Upper HA GLU 114 - H ALA 116 3.79 20 0.26 0.29 ++++++++++*+++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.36 0.43 +++++++++*++++++++++ peak 1292 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 0.29 0.37 +++++++++*++++++++++ peak 974 Upper HA LEU 118 - QD1 LEU 118 3.80 7 0.23 0.33 +*+ + + + + peak 886 Upper H VAL 119 - HB VAL 119 3.35 13 0.17 0.26 *+ ++ +++ ++ ++ ++ peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 18 0.24 0.27 +++++ + ++++++*+++++ peak 1327 VdW O PRO 58 - CD2 LEU 62 2.90 7 0.18 0.22 * + +++ + + VdW CD1 LEU 62 - HB2 PRO 412 2.60 7 0.19 0.26 * + ++ +++ VdW SG CYS 69 - C CYS 69 3.10 6 0.18 0.29 + + + +*+ VdW CG TRP 72 - C TRP 72 2.90 12 0.20 0.22 + + ++*+ ++++++ VdW CA LEU 84 - CD1 LEU 84 3.00 9 0.13 0.26 + * ++ + + +++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 13 0.21 0.24 ++ + +*+ +++ ++++ VdW O PRO 97 - CB GLN 101 2.90 7 0.21 0.28 + + +*+ ++ VdW CG2 ILE 100 - C ILE 100 2.90 10 0.20 0.21 +++* + + +++ + VdW H LEU 118 - CG LEU 118 2.55 8 0.20 0.27 +++ + + +* + VdW CG TRP 372 - C TRP 372 2.90 6 0.14 0.25 ++ + *++ Angle PSI PRO 58 -41.00 -31.00 20 7.76 9.75 +++++++++++++++++*++ Angle PHI GLN 59 -77.00 -57.00 18 6.36 8.09 +++++ +++++*+++++ ++ Angle PSI PRO 97 132.20 154.90 20 18.17 18.87 +++++++++*++++++++++ Angle PSI PRO 98 -46.00 -28.00 11 5.12 6.08 ++ ++ + +*+ + ++ Angle PHI ILE 100 -73.00 -53.00 20 7.57 8.20 ++++++++++++++++++*+ Angle PSI PRO 397 132.20 154.90 7 4.09 7.77 + + +++ * + 73 violated distance constraints. 6 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.39 +/- 0.15 A (0.19..0.75 A; 20 structures) Average heavy atom RMSD to mean : 0.81 +/- 0.08 A (0.71..1.01 A; 20 structures)