Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.02 40 0.0266 0.77 7 19.8 0.34 1 1.0596 6.07 2 12.39 36 0.0271 0.71 9 18.4 0.36 2 1.1776 5.64 3 12.63 36 0.0274 0.67 9 17.1 0.32 1 1.0489 5.20 4 12.73 40 0.0288 0.86 7 18.7 0.35 1 0.9999 7.56 5 12.82 35 0.0271 0.72 6 18.1 0.35 2 1.0973 6.49 6 12.99 42 0.0274 0.63 9 19.6 0.33 4 1.2374 7.47 7 13.03 37 0.0267 0.67 12 19.7 0.35 4 1.1656 6.58 8 13.14 37 0.0301 0.85 4 17.9 0.33 2 1.1329 7.54 9 13.33 34 0.0278 0.65 7 19.3 0.30 2 1.1550 5.55 10 13.42 38 0.0276 0.69 7 19.1 0.37 1 1.0304 5.03 11 13.69 38 0.0276 0.77 15 21.5 0.37 0 0.9856 4.61 12 13.73 41 0.0276 0.78 12 19.8 0.38 1 0.9619 5.42 13 13.86 35 0.0274 0.79 7 19.7 0.36 3 1.2659 7.36 14 13.97 45 0.0302 0.97 8 18.6 0.39 3 1.1574 6.97 15 13.97 45 0.0285 0.72 8 19.4 0.38 0 1.0871 4.99 16 13.99 38 0.0274 0.81 13 22.2 0.38 5 1.3035 7.43 17 13.99 40 0.0299 0.75 9 18.9 0.34 2 1.1269 5.99 18 14.06 40 0.0279 0.84 8 21.6 0.33 2 1.1978 8.25 19 14.13 41 0.0280 0.65 13 20.8 0.34 3 1.1523 6.31 20 14.14 41 0.0297 0.77 6 19.5 0.31 0 1.0020 4.83 Ave 13.40 39 0.0280 0.75 9 19.5 0.35 2 1.1173 6.26 +/- 0.63 3 0.0011 0.08 3 1.3 0.02 1 0.0932 1.07 Min 12.02 34 0.0266 0.63 4 17.1 0.30 0 0.9619 4.61 Max 14.14 45 0.0302 0.97 15 22.2 0.39 5 1.3035 8.25 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ARG 44 - HE1 TRP 72 5.50 6 0.15 0.24 + + + ++ * peak 4144 Upper QD ARG 44 - QQD LEU 384 5.01 20 0.64 0.86 +++*++++++++++++++++ peak 4284 Upper QD PHE 47 - H GLN 391 5.20 20 0.30 0.40 ++++++++++++++*+++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 20 0.33 0.36 ++++++++++++++*+++++ peak 2041 Upper QE PHE 50 - H LEU 62 5.17 11 0.19 0.29 ++ + + ++ + +++ * 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 12 0.22 0.31 ++ ++ + ++ ++++ * peak 231 Upper QB GLU 53 - QB ALA 61 4.54 16 0.21 0.32 +++++++ ++ + +++* ++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 18 0.25 0.42 +++++++ ++++ ++++*++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 14 0.20 0.28 + ++++ ++++ ++ +*+ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 17 0.22 0.31 +++++++ ++++ +*++ ++ peak 860 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.31 0.46 ++++++++++++++*+++++ peak 4222 Upper HG LEU 62 - H ALA 63 4.10 14 0.25 0.64 +++++++ +++ *+ ++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 19 0.52 0.62 ++++++++++++++ +*+++ peak 2306 Upper HA ALA 63 - H GLU 67 4.15 18 0.30 0.51 ++++++++*+++++ ++++ peak 214 Upper HG2 GLN 64 - H LEU 65 4.98 11 0.19 0.34 + ++++* ++ + + + peak 939 Upper HA GLU 67 - HD3 ARG 70 5.23 11 0.15 0.33 + * + ++++++ + + peak 2591 Upper HA CYS 69 - H ARG 74 5.50 11 0.19 0.33 ++++ + +* + + ++ peak 4237 Upper QG ARG 70 - H ARG 74 3.60 11 0.20 0.27 + +* ++ +++ +++ peak 997 Upper H TRP 72 - QD1 LEU 73 5.50 10 0.21 0.39 +++*++ ++ + + peak 283 Upper HD1 TRP 72 - QD1 LEU 73 4.67 20 0.74 0.97 +++++++++++++*++++++ peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 14 0.25 0.40 ++ ++++++++++* + peak 3564 Upper H LEU 73 - HD2 PRO 75 5.50 7 0.18 0.36 ++ + +* + + peak 2707 Upper QD1 LEU 73 - H MET 83 5.50 9 0.17 0.28 *+++ ++++ + peak 1421 Upper H GLU 76 - QE MET 83 4.34 20 0.42 0.49 +++++++*++++++++++++ peak 1012 Upper H ARG 78 - QG MET 83 5.11 8 0.13 0.43 +* +++ +++ peak 1022 Upper H ARG 78 - QE MET 83 4.08 20 0.35 0.51 ++++++++*+++++++++++ peak 1647 Upper QD ARG 78 - QE MET 83 4.35 6 0.12 0.27 * + ++ ++ peak 1642 Upper HA SER 79 - H GLU 81 4.32 6 0.13 0.32 ++ ++ +* peak 344 Upper H MET 83 - HG2 MET 83 3.73 9 0.18 0.34 + +* +++ +++ peak 1068 Upper QE MET 83 - QQD LEU 373 3.37 7 0.22 0.58 *++ + + + + peak 4258 Upper QE MET 83 - QD1 LEU 373 4.25 15 0.43 0.72 ++++ +++* ++++++ + peak 4258 Upper QQD LEU 84 - HA PRO 375 4.46 10 0.21 0.33 + +++ + +++ +* peak 3007 Upper H LEU 87 - HG LEU 87 3.44 16 0.30 0.53 +++ *++ + +++++ ++++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 14 0.20 0.22 ++++ +*+++++++ + peak 1104 Upper H LEU 87 - QD2 LEU 373 5.37 6 0.10 0.33 +++ ++ * peak 1102 Upper QQD LEU 87 - HG LEU 373 3.48 13 0.22 0.43 ++ + + *+ ++++++ + peak 8229 Upper QD2 LEU 87 - HZ2 TRP 372 4.94 6 0.18 0.47 + * ++ + + peak 8227 Upper H PHE 92 - HA LEU 93 4.84 20 0.36 0.49 +++++++++*++++++++++ peak 428 Upper H LEU 96 - HA GLN 101 5.44 6 0.18 0.23 *+ ++ + + peak 462 Upper HA GLU 99 - H ALA 102 3.58 20 0.33 0.36 +++++++++++++++++++* peak 484 Upper H ILE 100 - QD1 ILE 100 3.30 11 0.20 0.23 + + ++ * +++ +++ peak 232 Upper H VAL 104 - HB VAL 104 3.22 7 0.14 0.39 ++ + + * ++ peak 728 Upper HB VAL 104 - H GLN 105 3.66 12 0.17 0.27 + ++++++ + +* ++ peak 1444 Upper HA LEU 122 - QD1 LEU 122 3.23 16 0.23 0.32 ++++ +*+ +++ ++++ ++ peak 565 VdW HD1 TYR 52 - HD3 PRO 397 2.00 6 0.08 0.24 + + + + + * VdW HD2 TYR 52 - HD3 PRO 397 2.00 9 0.12 0.22 + + + + + ++*+ VdW CA LEU 62 - CD2 LEU 62 3.00 19 0.22 0.24 +++++*++++++++ +++++ VdW CD1 TRP 72 - C TRP 72 3.10 20 0.34 0.39 +++++++++++++*++++++ VdW CA LEU 122 - CD2 LEU 122 3.00 18 0.21 0.25 ++++++ +* ++++++++++ VdW CD1 TRP 372 - C TRP 372 3.10 6 0.17 0.28 + * + +++ VdW O LEU 373 - C ARG 374 2.80 11 0.19 0.30 ++ + + ++ + +++* VdW CD1 LEU 387 - C LEU 387 3.10 12 0.18 0.29 +++ +++ ++++ + * Angle PHI GLU 381 -73.00 -53.00 6 2.95 8.25 + + ++ + * 45 violated distance constraints. 8 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.47 +/- 0.14 A (0.22..0.73 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.08 A (0.74..1.05 A; 20 structures)