Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.82 24 0.0216 0.68 7 14.8 0.32 0 0.8318 4.16 2 8.01 28 0.0227 0.62 5 14.8 0.25 0 0.8365 4.46 3 8.12 28 0.0237 0.70 5 14.9 0.33 2 0.9523 5.16 4 8.21 23 0.0222 0.72 9 15.2 0.25 2 0.9358 5.80 5 8.38 25 0.0227 0.67 7 15.3 0.30 1 0.8922 6.00 6 8.38 24 0.0219 0.62 4 14.5 0.25 0 0.8374 4.11 7 8.40 27 0.0215 0.55 4 16.1 0.27 2 0.9663 5.70 8 8.49 30 0.0224 0.58 4 14.8 0.30 0 0.8439 4.30 9 8.52 24 0.0214 0.67 6 15.0 0.31 0 0.8405 3.74 10 8.66 24 0.0218 0.57 5 13.8 0.27 0 0.8541 4.66 11 8.78 27 0.0238 0.73 2 15.9 0.24 1 0.8483 5.71 12 8.92 30 0.0234 0.63 7 14.9 0.30 2 0.9459 6.07 13 8.93 30 0.0228 0.55 4 16.0 0.23 0 0.8086 4.95 14 8.98 26 0.0218 0.59 4 14.9 0.23 2 0.9210 5.59 15 9.16 25 0.0239 0.76 6 13.7 0.34 2 1.0236 7.27 16 9.23 26 0.0238 0.67 5 16.0 0.31 0 0.8381 4.30 17 9.30 29 0.0235 0.60 5 14.5 0.25 1 1.0116 5.37 18 9.33 28 0.0251 0.74 5 16.0 0.30 1 1.0162 6.00 19 9.35 20 0.0219 0.69 9 16.1 0.32 0 0.8111 4.38 20 9.41 27 0.0252 0.99 7 15.2 0.30 0 0.8609 4.29 Ave 8.72 26 0.0229 0.67 6 15.1 0.28 1 0.8938 5.10 +/- 0.48 3 0.0011 0.10 2 0.7 0.03 1 0.0697 0.88 Min 7.82 20 0.0214 0.55 2 13.7 0.23 0 0.8086 3.74 Max 9.41 30 0.0252 0.99 9 16.1 0.34 2 1.0236 7.27 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 8 0.15 0.29 ++ + * + +++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.34 0.42 ++++++++++++++++*+++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 18 0.31 0.36 +++++++++++++++*+ + peak 2041 Upper QE PHE 50 - H LEU 62 5.17 13 0.21 0.30 ++ ++ ++ *+++++ + peak 78 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.36 0.41 +++++++++++++++*++++ peak 243 Upper QE TYR 52 - QG PRO 397 3.52 17 0.23 0.31 +++++++++++*++ + ++ peak 231 Upper QB GLU 53 - QB ALA 61 4.54 17 0.22 0.27 ++++++++ +++++ *+++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 18 0.24 0.28 ++++++++++++++ ++*+ 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 0.23 0.27 ++++++++++++++ *++++ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.28 0.35 ++++++++*+++++++++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 14 0.21 0.29 +++ +++++ * + ++ + + peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.56 0.74 +++++++++++++++++*++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 15 0.26 0.47 + ++ +++ +++ ++* +++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 15 0.25 0.34 +++ ++ + +* + ++++++ peak 939 Upper H GLU 67 - H ARG 70 4.80 9 0.18 0.33 + +++ *+ ++ + peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 6 0.10 0.28 + + + ++ * peak 2591 Upper HA CYS 69 - QG1 VAL 388 5.50 8 0.19 0.27 + + + ++++ * peak 2555 Upper HD1 TRP 72 - QD1 LEU 73 4.73 19 0.60 0.76 ++++++++++++++*++++ peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 12 0.21 0.42 ++++ +++++*+ + peak 3564 Upper QD1 LEU 73 - H MET 83 5.50 14 0.26 0.46 ++++ +++ ++++ +*+ peak 1421 Upper HA MET 83 - QE MET 83 4.23 13 0.20 0.29 + +++ +++*+ + +++ peak 8130 Upper H LEU 87 - HG LEU 87 3.44 18 0.31 0.45 +++++++++ ++++++ *++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 13 0.21 0.32 +*+++ + +++ +++ + peak 8273 Upper QQD LEU 87 - HZ2 TRP 372 4.12 11 0.17 0.26 +++ +++ ++ + +* peak 8227 Upper HA LEU 122 - QD1 LEU 122 3.23 10 0.14 0.31 ++ ++ + * + +++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 8 0.11 0.24 +* ++ ++ ++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.10 0.23 +++ + + *+ + VdW CA LEU 62 - CD2 LEU 62 3.00 17 0.20 0.23 ++++++++*+ +++++ ++ VdW SG CYS 69 - C CYS 69 3.10 6 0.14 0.30 + + + + + * VdW CD1 TRP 72 - C TRP 72 3.10 15 0.25 0.34 +++++ ++ + +*+++++ VdW CA LEU 122 - CD2 LEU 122 3.00 16 0.21 0.23 ++++++ *+++ ++ ++ ++ VdW SG CYS 369 - C CYS 369 3.10 9 0.17 0.30 ++ ++++ * ++ VdW CD1 TRP 372 - C TRP 372 3.10 7 0.18 0.24 * + + + +++ Angle PHI ALA 63 -76.00 -56.00 7 4.72 6.07 ++ +* + ++ 26 violated distance constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.48 +/- 0.22 A (0.20..0.93 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.14 A (0.74..1.23 A; 20 structures)