Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.29 28 0.0215 0.49 3 14.3 0.24 1 0.8956 5.32 2 8.38 31 0.0212 0.46 2 12.9 0.22 0 0.9041 4.76 3 8.89 33 0.0232 0.53 3 14.9 0.23 3 1.0159 5.97 4 8.94 31 0.0220 0.51 2 14.4 0.23 1 0.9666 6.08 5 9.14 27 0.0228 0.64 2 14.0 0.24 1 0.9117 6.13 6 9.17 29 0.0217 0.47 6 15.9 0.29 1 0.9259 5.70 7 9.24 29 0.0219 0.54 4 14.9 0.24 1 0.8340 5.31 8 9.44 34 0.0241 0.54 7 15.6 0.29 2 0.8115 5.65 9 9.49 36 0.0221 0.50 3 16.5 0.24 1 0.9731 5.30 10 9.51 34 0.0235 0.51 2 15.5 0.30 4 1.1506 6.32 11 9.51 33 0.0224 0.51 6 15.9 0.29 2 0.9907 6.44 12 9.61 36 0.0224 0.46 3 15.8 0.26 2 0.9272 5.96 13 9.62 35 0.0236 0.54 5 15.9 0.29 1 0.9300 6.29 14 9.63 30 0.0247 1.13 5 14.3 0.28 1 0.8938 5.72 15 9.67 27 0.0217 0.42 4 15.7 0.37 1 0.9487 5.30 16 9.68 36 0.0232 0.53 1 15.2 0.22 1 0.9481 5.20 17 9.77 36 0.0239 0.50 5 16.2 0.26 2 0.9969 5.45 18 9.78 38 0.0234 0.44 9 16.5 0.28 1 0.8395 6.26 19 9.83 32 0.0236 0.54 4 16.8 0.27 1 0.8311 5.75 20 9.91 33 0.0221 0.54 5 15.8 0.28 1 0.9321 6.46 Ave 9.38 32 0.0227 0.54 4 15.4 0.27 1 0.9313 5.77 +/- 0.44 3 0.0010 0.14 2 1.0 0.03 1 0.0751 0.47 Min 8.29 27 0.0212 0.42 1 12.9 0.22 0 0.8115 4.76 Max 9.91 38 0.0247 1.13 9 16.8 0.37 4 1.1506 6.46 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 15 0.20 0.32 ++++ ++ + +++ *++++ peak 686 Upper QD PHE 47 - HG LEU 65 4.18 18 0.24 0.32 ++++++ ++ +++++*++++ peak 305 Upper QD PHE 47 - H GLN 391 5.20 20 0.35 0.42 +++++++*++++++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 12 0.21 0.30 +* + ++ + +++ +++ peak 2041 Upper QD PHE 50 - QG GLU 53 4.78 8 0.19 0.23 ++ *+ ++ + + peak 4125 Upper HB2 HIS 51 - HD2 HIS 51 3.72 8 0.09 0.24 + +++ + * + + peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.72 12 0.13 0.22 ++ + ++ + +++ +*+ peak 334 Upper HA TYR 52 - QE TYR 52 3.88 20 0.37 0.40 ++++++++++++*+++++++ peak 48 Upper QE TYR 52 - QB ALA 395 4.70 20 0.25 0.31 ++++++++++++*+++++++ peak 234 Upper QB GLU 53 - QB ALA 61 4.54 14 0.24 0.35 + +++++ ++++ + +*+ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 19 0.26 0.35 ++++++++++*+++ +++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 16 0.21 0.23 +++++++++++ ++ *++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 10 0.20 0.23 + ++ +++ + *++ peak 860 Upper HG LEU 62 - H ALA 63 4.10 20 0.37 0.47 +++++*++++++++++++++ peak 1399 Upper HA ALA 63 - H GLU 67 4.15 19 0.29 0.36 ++*+++++++++ +++++++ peak 214 Upper HA GLN 71 - HE22 GLN 71 5.49 9 0.15 0.29 + + *++ ++ + + peak 1377 Upper H TRP 72 - QD1 LEU 73 5.50 10 0.21 0.38 + + + +++* +++ peak 283 Upper QQD LEU 73 - QE MET 83 3.37 7 0.15 0.26 ++ + * +++ peak 4258 Upper H GLU 76 - QE MET 83 4.34 9 0.19 0.26 ++*+ + ++ + + peak 1012 Upper HA MET 83 - QD2 LEU 86 4.63 6 0.15 0.37 + * + + + + peak 2975 Upper HA MET 83 - QD1 LEU 373 5.25 11 0.18 0.28 +* +++ ++ + + ++ peak 4113 Upper HA LEU 84 - QD1 LEU 87 4.63 10 0.20 0.49 + ++++ *+++ + peak 3123 Upper QB LEU 84 - QD1 LEU 373 4.97 13 0.19 0.40 ++ + ++ + *++ ++ + + peak 2939 Upper QQD LEU 84 - H LEU 87 4.86 13 0.20 0.42 +++ ++ +++ + ++*+ peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 20 0.44 0.54 ++++++++++++++++++*+ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 11 0.19 0.30 +++ + + +++ +*+ peak 3007 Upper H LEU 87 - HG LEU 87 3.44 19 0.44 1.13 ++ ++++++++++*++++++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 7 0.17 0.23 + + + ++ +* peak 1104 Upper QQD LEU 87 - HZ2 TRP 372 3.64 10 0.17 0.28 + + + +* +++++ peak 3090 Upper QQD LEU 96 - H GLN 105 5.22 6 0.15 0.32 *+ + + ++ peak 1220 Upper QD2 LEU 96 - HB3 GLN 101 5.50 20 0.29 0.38 +++++++++++++++++*++ 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 14 0.27 0.48 ++++ * +++++++ ++ peak 3578 Upper HB VAL 104 - H GLN 105 3.66 15 0.26 0.37 +++*+++ ++ + +++++ peak 1444 Upper QQG VAL 104 - QG ARG 108 4.39 6 0.16 0.32 + +* + + + peak 4452 Upper QB GLN 107 - H LEU 118 5.31 19 0.37 0.51 ++*+++++ +++++++++++ peak 3622 Upper QB PRO 109 - QB ALA 115 3.89 8 0.13 0.28 ++ ++ * + ++ peak 1683 Upper H GLY 110 - QG GLU 114 4.72 13 0.20 0.25 ++ ++ + +++++ ++* peak 1253 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.29 0.38 +++++++++++++++++*++ peak 565 VdW CG HIS 51 - C HIS 51 2.90 8 0.18 0.24 + +*+ + + + + VdW HA ARG 108 - CD PRO 109 2.60 6 0.10 0.29 + * + + + + VdW CA LEU 122 - CD2 LEU 122 3.00 11 0.19 0.22 + +++*+ + + + ++ VdW SG CYS 369 - C CYS 369 3.10 8 0.16 0.30 + ++ +* + ++ VdW CD1 TRP 372 - C TRP 372 3.10 7 0.17 0.27 + + + ++ +* VdW HA ARG 408 - CD PRO 409 2.60 6 0.10 0.29 + * + + + + Angle PHI GLU 99 -76.00 -56.00 19 5.69 6.46 + +++++++++++++++++* 39 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.46 +/- 0.19 A (0.25..1.05 A; 20 structures) Average heavy atom RMSD to mean : 0.88 +/- 0.16 A (0.66..1.35 A; 20 structures)