Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.03 33 0.0218 0.53 4 14.3 0.25 0 0.7750 3.85 2 8.12 27 0.0213 0.46 1 13.1 0.22 0 0.8807 4.89 3 8.14 27 0.0203 0.48 3 14.2 0.24 0 0.7965 4.53 4 8.40 23 0.0209 0.64 4 14.4 0.25 0 0.8729 4.04 5 8.48 28 0.0213 0.53 4 15.0 0.28 0 0.7420 4.75 6 8.55 29 0.0207 0.49 0 13.7 0.20 1 0.9724 6.69 7 8.57 29 0.0210 0.46 4 15.0 0.24 1 1.0011 6.00 8 8.68 30 0.0211 0.43 4 15.1 0.30 0 0.6979 3.99 9 8.73 29 0.0210 0.49 8 15.6 0.28 1 0.9800 7.16 10 8.77 30 0.0217 0.49 7 15.8 0.29 1 0.9072 5.51 11 8.82 28 0.0203 0.38 4 14.8 0.24 1 0.7870 5.48 12 8.85 29 0.0228 0.60 0 14.0 0.20 0 0.8159 4.73 13 8.88 35 0.0214 0.46 1 16.4 0.20 1 0.9840 5.94 14 8.97 30 0.0213 0.58 3 15.6 0.26 2 0.9684 5.67 15 9.00 29 0.0225 0.59 4 15.6 0.26 0 0.7603 3.29 16 9.03 27 0.0213 0.43 1 14.4 0.21 0 0.8951 4.91 17 9.06 36 0.0230 0.56 3 15.2 0.49 0 0.7032 3.54 18 9.07 38 0.0231 0.47 1 15.4 0.22 1 0.9290 6.75 19 9.09 24 0.0218 0.51 3 15.6 0.28 1 0.8979 6.09 20 9.13 27 0.0222 0.52 6 14.2 0.28 0 0.8774 4.67 Ave 8.72 29 0.0215 0.51 3 14.9 0.26 1 0.8622 5.12 +/- 0.33 4 0.0008 0.06 2 0.8 0.06 1 0.0943 1.08 Min 8.03 23 0.0203 0.38 0 13.1 0.20 0 0.6979 3.29 Max 9.13 38 0.0231 0.64 8 16.4 0.49 2 1.0011 7.16 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 16 0.20 0.29 +++ +++++ +*+ +++ ++ peak 686 Upper QD PHE 47 - HG LEU 65 4.18 14 0.23 0.30 *+ ++++ + + ++++++ peak 305 Upper QD PHE 47 - H GLN 391 5.20 20 0.33 0.41 +++*++++++++++++++++ peak 97 Upper HA PHE 50 - HB2 HIS 51 5.28 15 0.23 0.33 ++ ++* +++++ ++++ + peak 2041 Upper QD PHE 50 - QG GLU 53 4.78 11 0.21 0.28 + ++ + + +++++* peak 4125 Upper HB3 HIS 51 - HD2 HIS 51 3.72 15 0.16 0.22 ++ +++ ++++* ++++ + peak 334 Upper HA TYR 52 - QE TYR 52 3.88 20 0.36 0.39 ++++++++++++++++*+++ peak 48 Upper QE TYR 52 - QB ALA 395 4.70 14 0.21 0.27 + ++ +++ + ++++*+ + peak 234 Upper QB GLU 53 - QB ALA 61 4.54 15 0.23 0.31 ++ +++ + *++++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 20 0.26 0.35 +++++++++++++*++++++ peak 1710 Upper HB THR 56 - HG3 GLU 60 4.93 16 0.22 0.25 ++ +++*+++++++ ++ + peak 2105 Upper H GLU 60 - QG GLU 60 3.73 12 0.20 0.22 + + + + ++++++*+ peak 860 Upper HG LEU 62 - H ALA 63 4.10 20 0.36 0.46 ++++++++++++++++++*+ peak 1399 Upper HA ALA 63 - H GLU 67 4.15 19 0.28 0.34 ++++++++++++++*++++ peak 214 Upper HA GLN 71 - HE22 GLN 71 5.49 11 0.19 0.29 ++ +*+ + ++++ + peak 1377 Upper H TRP 72 - QD1 LEU 73 5.50 11 0.21 0.34 +* ++ + + +++++ peak 283 Upper H GLU 76 - QE MET 83 4.34 9 0.19 0.29 ++ + *+++ ++ peak 1012 Upper H MET 83 - HG2 MET 83 3.73 6 0.12 0.54 + + ++ * + peak 1068 Upper HA MET 83 - QD1 LEU 373 5.25 9 0.17 0.38 + +*+++ +++ peak 4113 Upper HA LEU 84 - QD1 LEU 87 4.63 6 0.16 0.46 ++ + * + + peak 3123 Upper QB LEU 84 - QD1 LEU 373 4.97 10 0.16 0.38 + +++ + * ++ + + peak 2939 Upper QQD LEU 84 - H LEU 87 4.86 11 0.23 0.46 +*+ +++ + ++ + + peak 8320 Upper QQD LEU 84 - HG LEU 373 2.88 18 0.37 0.64 +++*+++++ +++++ ++++ peak 8349 Upper QQD LEU 84 - HA PRO 375 4.46 13 0.20 0.33 +*+ ++++ + ++ + + + peak 3007 Upper H LEU 87 - HG LEU 87 3.44 11 0.26 0.56 ++ +++ * + ++ ++ peak 1109 Upper H LEU 87 - QD1 LEU 87 4.08 7 0.17 0.21 + ++ +* + + peak 1104 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 8 0.20 0.23 * ++ ++ + + + peak 482 Upper HA ARG 103 - QQG VAL 104 4.43 19 0.36 0.59 ++ +++++++++++*+++++ peak 3578 Upper HB VAL 104 - H GLN 105 3.66 10 0.16 0.36 *+ ++ ++++ + + peak 1444 Upper QQG VAL 104 - QG ARG 108 4.39 8 0.17 0.37 + ++ + + * + + peak 4452 Upper QQG VAL 104 - QD ARG 108 3.43 6 0.14 0.33 + +* + + + peak 4457 Upper QB GLN 107 - H LEU 118 5.31 19 0.32 0.49 ++++ +++*+++++++++++ peak 3622 Upper QB PRO 109 - QB ALA 115 3.89 6 0.09 0.24 + + * ++ + peak 1683 Upper H GLY 110 - QG GLU 114 4.72 10 0.19 0.26 ++ ++ +*++++ peak 1253 Upper HA LEU 118 - QQD LEU 118 3.04 8 0.12 0.30 + + + + + ++ * peak 4488 Upper HA LEU 122 - QD1 LEU 122 3.23 20 0.31 0.43 ++++++++*+++++++++++ peak 565 VdW CA LEU 122 - CD2 LEU 122 3.00 10 0.17 0.21 + ++ ++ + + *+ + VdW SG CYS 369 - C CYS 369 3.10 9 0.16 0.30 + +*+++ ++ + VdW CD1 TRP 372 - C TRP 372 3.10 7 0.14 0.25 +*+ ++ + + Angle PHI ALA 102 -72.00 -52.00 6 3.14 7.16 ++ * ++ + 37 violated distance constraints. 3 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.46 +/- 0.11 A (0.24..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.84 +/- 0.07 A (0.72..0.94 A; 20 structures)