Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.28 26 0.0231 0.67 3 12.7 0.24 1 0.8853 5.34 2 8.35 33 0.0230 0.46 4 14.1 0.25 1 0.8657 5.21 3 9.05 36 0.0237 0.55 2 14.9 0.27 1 0.8839 5.02 4 9.23 33 0.0220 0.46 4 14.5 0.28 1 0.9200 5.02 5 9.34 32 0.0230 0.50 4 16.7 0.28 2 0.9304 5.96 6 9.37 35 0.0223 0.47 3 14.7 0.24 1 0.9192 5.31 7 9.43 30 0.0217 0.50 5 15.9 0.24 1 0.9377 5.34 8 9.47 35 0.0224 0.43 3 14.7 0.26 1 0.9061 5.32 9 9.59 38 0.0237 0.45 6 17.2 0.28 0 0.8855 4.98 10 9.70 39 0.0246 0.54 2 15.3 0.25 1 0.9503 5.30 11 9.86 33 0.0241 0.69 5 17.0 0.28 1 0.8693 5.37 12 9.87 31 0.0228 0.49 2 14.6 0.24 1 1.0263 5.95 13 9.94 30 0.0227 0.48 5 17.1 0.27 0 0.8248 4.83 14 9.99 38 0.0239 0.42 2 16.7 0.22 2 0.9639 5.47 15 10.07 36 0.0232 0.47 9 16.8 0.36 1 0.9484 5.50 16 10.09 37 0.0245 0.61 4 16.4 0.26 0 0.7922 4.32 17 10.18 33 0.0222 0.45 8 18.8 0.30 2 1.0087 5.99 18 10.19 37 0.0244 0.67 4 15.8 0.26 0 0.9740 4.25 19 10.30 39 0.0249 0.52 5 17.3 0.25 4 1.1643 7.18 20 10.34 36 0.0241 0.59 5 17.5 0.28 3 1.1458 7.18 Ave 9.63 34 0.0233 0.52 4 15.9 0.27 1 0.9401 5.44 +/- 0.57 3 0.0009 0.08 2 1.4 0.03 1 0.0904 0.73 Min 8.28 26 0.0217 0.42 2 12.7 0.22 0 0.7922 4.25 Max 10.34 39 0.0249 0.69 9 18.8 0.36 4 1.1643 7.18 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 9 0.13 0.45 +* ++ + +++ + peak 4152 Upper H LEU 45 - HG LEU 45 3.62 10 0.18 0.29 + +++++ + +* + peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.29 0.36 ++*+++++++++++++++++ peak 97 Upper QE PHE 50 - H LEU 62 5.17 10 0.20 0.33 ++ +*++++ ++ peak 78 Upper HB2 HIS 51 - HD2 HIS 51 3.72 15 0.18 0.24 ++*+ ++ ++ ++ +++++ peak 335 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.35 0.42 +++++++++*++++++++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 15 0.23 0.34 +++ + +++ ++ +*++++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 18 0.24 0.34 +++++++++++ +++*+++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 17 0.23 0.27 +++ +++++++ ++++++* peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 17 0.21 0.27 ++ ++++++++ ++++ ++* peak 2105 Upper H GLU 60 - QG GLU 60 3.73 19 0.22 0.27 ++++++*++++++++++++ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.30 0.40 +++++++++++++++*++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 20 0.31 0.38 ++++++++++++++++*+++ peak 1399 Upper HA ALA 63 - H GLU 67 4.15 20 0.32 0.44 +++++++++*++++++++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 10 0.14 0.33 + +++* + + +++ peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 7 0.15 0.28 + ++ +* + + peak 2591 Upper HA CYS 69 - H ARG 74 5.50 10 0.20 0.38 + ++ +++ ++ *+ peak 4237 Upper H TRP 72 - QD1 LEU 73 5.50 17 0.25 0.32 ++ + + +++++++*+++++ peak 283 Upper H GLU 76 - QE MET 83 4.34 8 0.19 0.26 + ++ ++* ++ peak 1012 Upper H GLU 76 - QB LYS 380 4.23 8 0.17 0.28 ++ * +++ + + peak 1014 Upper HA MET 83 - QD2 LEU 373 5.25 9 0.15 0.50 + *+ ++ + ++ + peak 2973 Upper HA LEU 84 - QD1 LEU 87 4.63 8 0.18 0.48 + + ++*+ + + peak 3123 Upper QB LEU 84 - QD2 LEU 373 4.97 6 0.13 0.69 ++ + * ++ peak 4255 Upper QQD LEU 84 - H LEU 87 4.86 13 0.25 0.45 + +++++++ + ++ + * peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 17 0.33 0.61 ++++++++ + ++ +*++++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 12 0.19 0.35 + + +++++ * ++ + + peak 3007 Upper H LEU 87 - HG LEU 87 3.44 14 0.29 0.52 ++ +++ ++++ ++ +*+ peak 1109 Upper H PHE 92 - HA LEU 93 4.84 20 0.41 0.52 +++++++++*++++++++++ peak 428 Upper QD2 LEU 96 - HB3 GLN 101 5.50 20 0.28 0.36 ++++++++*+++++++++++ peak 4418 Upper HA GLU 99 - H ALA 102 3.58 20 0.36 0.38 +++++++++++++++*++++ peak 484 Upper HA ARG 103 - QQG VAL 104 4.43 7 0.20 0.40 ++++ + * + peak 3578 Upper HB VAL 104 - H GLN 105 3.66 18 0.28 0.36 +++ +++++++*+++ ++++ peak 1444 Upper QQG VAL 104 - QG ARG 108 4.39 8 0.13 0.30 + * ++ + ++ + peak 4452 Upper QB GLN 107 - H LEU 118 5.31 20 0.41 0.67 +++++++++++++++++*++ peak 3622 Upper QB PRO 109 - QB ALA 115 3.89 11 0.15 0.30 ++++ + + * + + + + peak 1683 Upper H GLY 110 - QG GLU 114 4.72 14 0.21 0.25 +++ ++++++ +* ++ + peak 1253 Upper QG GLU 114 - QQD LEU 118 4.28 8 0.20 0.33 + +* + ++ + + peak 4477 Upper HA LEU 118 - QQD LEU 118 3.04 7 0.09 0.27 +*+ + + + + peak 4488 Upper QD2 LEU 118 - H VAL 119 4.63 6 0.10 0.26 ++++ +* peak 4487 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.30 0.45 ++++++++++++++*+++++ peak 565 VdW CG HIS 51 - C HIS 51 2.90 15 0.19 0.24 ++++ ++ ++ +* +++++ VdW HD1 TYR 52 - HD3 PRO 397 2.00 7 0.11 0.23 + + + + *+ + VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.11 0.25 + + +* ++ ++ VdW CA LEU 122 - CD2 LEU 122 3.00 11 0.18 0.22 ++ ++*+ + + +++ VdW SG CYS 369 - C CYS 369 3.10 9 0.18 0.30 + + +++ + + *+ Angle PHI GLU 99 -76.00 -56.00 16 5.26 5.99 ++++++++ +++ ++ * ++ 40 violated distance constraints. 5 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.40 +/- 0.11 A (0.22..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.83 +/- 0.08 A (0.70..0.97 A; 20 structures)