Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.09 34 0.0225 0.57 2 13.8 0.22 0 0.7537 4.86 2 8.12 27 0.0213 0.45 3 14.3 0.24 0 0.7907 4.62 3 8.22 30 0.0210 0.54 4 14.2 0.21 0 0.7310 3.76 4 8.42 35 0.0218 0.51 2 13.3 0.22 0 0.8570 4.81 5 8.57 28 0.0213 0.50 2 14.9 0.37 0 0.8562 4.55 6 8.60 28 0.0230 0.59 3 14.6 0.25 0 0.8269 4.52 7 8.68 31 0.0210 0.43 4 14.7 0.24 1 0.9713 6.11 8 8.79 32 0.0230 0.47 1 13.5 0.24 0 0.8288 3.99 9 8.80 31 0.0221 0.50 5 15.1 0.28 0 0.7270 3.77 10 8.91 31 0.0219 0.53 4 15.5 0.28 0 0.8388 4.38 11 9.00 34 0.0224 0.50 4 15.5 0.22 0 0.8087 3.91 12 9.04 33 0.0222 0.53 4 15.9 0.24 2 1.1605 8.85 13 9.06 28 0.0235 0.62 2 15.9 0.28 0 0.7278 4.48 14 9.09 34 0.0229 0.60 1 14.5 0.23 0 0.7894 4.61 15 9.13 31 0.0224 0.55 6 15.3 0.28 0 0.7757 3.94 16 9.17 27 0.0222 0.52 2 14.9 0.24 2 1.0649 7.12 17 9.24 31 0.0218 0.55 2 15.8 0.27 2 0.9114 5.32 18 9.40 33 0.0234 0.59 5 16.8 0.23 1 0.7962 5.49 19 9.48 29 0.0222 0.52 4 15.5 0.32 0 0.7964 4.58 20 9.49 25 0.0226 0.68 4 15.5 0.24 0 0.8867 3.69 Ave 8.87 31 0.0222 0.54 3 15.0 0.26 0 0.8450 4.87 +/- 0.42 3 0.0007 0.06 1 0.9 0.04 1 0.1088 1.23 Min 8.09 25 0.0210 0.43 1 13.3 0.21 0 0.7270 3.69 Max 9.49 35 0.0235 0.68 6 16.8 0.37 2 1.1605 8.85 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 0.19 0.29 *++++++ ++++ + + ++ peak 686 Upper QD PHE 47 - HG LEU 65 4.18 15 0.22 0.34 +*+ + ++++++ ++ +++ peak 305 Upper QD PHE 47 - H GLN 391 5.20 20 0.33 0.43 +++++++++++++++++*++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 10 0.19 0.31 + *++ ++ + + ++ peak 2041 Upper QD PHE 50 - QG GLU 53 4.78 8 0.19 0.22 + + +* ++++ peak 4125 Upper HB2 HIS 51 - HD2 HIS 51 3.72 10 0.11 0.24 + +++* + + + ++ peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.72 10 0.11 0.21 + +++ ++ * + ++ peak 334 Upper HD2 HIS 51 - HB2 GLU 53 4.98 7 0.12 0.23 + ++ + + *+ peak 347 Upper HA TYR 52 - QE TYR 52 3.88 20 0.37 0.38 ++++++++++++++++++*+ peak 48 Upper QE TYR 52 - QB ALA 395 4.70 12 0.20 0.24 + +++++ ++ ++ *+ peak 234 Upper QB GLU 53 - QB ALA 61 4.54 17 0.25 0.33 +++ ++++++++*+ ++ ++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 19 0.27 0.36 ++++++++*++++++++ ++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 19 0.22 0.25 + +++*++++++++++++++ peak 2105 Upper H GLU 60 - QG GLU 60 3.73 11 0.20 0.23 + +++ +* + ++ + + peak 860 Upper HG LEU 62 - H ALA 63 4.10 20 0.36 0.43 ++++++*+++++++++++++ peak 1399 Upper HA ALA 63 - H GLU 67 4.15 20 0.29 0.36 ++++++++++++++++++*+ peak 214 Upper HA GLN 71 - HE22 GLN 71 5.49 11 0.19 0.31 ++++* + ++ + ++ peak 1377 Upper H TRP 72 - QD1 LEU 73 5.50 11 0.20 0.35 + ++ +*++ + + ++ peak 283 Upper H GLU 76 - QE MET 83 4.34 6 0.17 0.26 + + *+ ++ peak 1012 Upper HA MET 83 - QD1 LEU 373 5.25 9 0.16 0.33 + + + ++ +*+ + peak 4113 Upper HA LEU 84 - QD1 LEU 87 4.63 10 0.21 0.50 ++ + + *++ + + + peak 3123 Upper QB LEU 84 - QD1 LEU 373 4.97 9 0.15 0.40 ++ + ++ ++ +* peak 2939 Upper QQD LEU 84 - H LEU 87 4.86 12 0.20 0.46 ++++++*+ + + ++ peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 19 0.40 0.57 *+++++++++++++++++ + peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 7 0.17 0.34 + ++++* + peak 3007 Upper H LEU 87 - HG LEU 87 3.44 18 0.45 0.68 ++++++++ +++++++++ * peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 7 0.18 0.24 + + ++ + * + peak 1104 Upper QQD LEU 87 - HZ2 TRP 372 3.64 9 0.20 0.42 + + + +++ + + * peak 3090 Upper QD2 LEU 96 - HB3 GLN 101 5.50 6 0.18 0.24 + * + + + + peak 4418 Upper HA GLU 99 - H ALA 102 3.58 20 0.32 0.37 +++++++++*++++++++++ peak 484 Upper H GLN 101 - HE22 GLN 101 5.50 12 0.20 0.23 ++++ + + ++ + ++* peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 18 0.35 0.59 +++++*+++++++ + ++++ peak 3578 Upper HB VAL 104 - H GLN 105 3.66 10 0.16 0.36 ++ + +* + + ++ + peak 1444 Upper QB GLN 107 - H LEU 118 5.31 19 0.36 0.50 +++++ ++++++++++*+++ peak 3622 Upper QB PRO 109 - QB ALA 115 3.89 10 0.13 0.24 ++ ++ + ++ + + * peak 1683 Upper H GLY 110 - QG GLU 114 4.72 10 0.20 0.23 ++ ++*+ + + ++ peak 1253 Upper HA LEU 118 - QQD LEU 118 3.04 6 0.09 0.28 *+ ++ + + peak 4488 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.30 0.48 ++++++++++++*+++++++ peak 565 VdW CG HIS 51 - C HIS 51 2.90 10 0.19 0.24 + ++++ + + * ++ VdW CA LEU 122 - CD2 LEU 122 3.00 7 0.18 0.22 +++ *+ + + VdW CD1 TRP 372 - C TRP 372 3.10 7 0.18 0.32 + +++ + + * 38 violated distance constraints. 3 violated van der Waals constraints. 0 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.43 +/- 0.08 A (0.33..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.83 +/- 0.07 A (0.74..1.01 A; 20 structures)