Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.60 48 0.0310 0.75 3 17.3 0.26 1 0.8882 6.58 2 12.08 39 0.0302 0.74 7 17.1 0.27 1 0.8490 5.53 3 12.14 48 0.0312 0.70 6 17.6 0.24 2 0.9414 6.89 4 12.40 44 0.0312 0.71 4 17.3 0.26 3 0.9880 7.79 5 12.41 49 0.0320 0.73 5 16.7 0.24 1 0.8393 5.23 6 12.70 40 0.0299 0.69 7 17.6 0.27 3 0.9645 8.44 7 12.74 50 0.0314 0.70 6 18.5 0.27 3 1.0426 7.96 8 12.77 43 0.0308 0.72 4 18.0 0.28 4 1.1298 9.49 9 12.81 39 0.0300 0.74 6 17.7 0.37 1 0.8295 6.12 10 12.91 43 0.0305 0.72 4 16.7 0.27 1 0.8474 5.95 11 12.94 42 0.0298 0.72 8 18.4 0.27 2 0.8804 6.05 12 12.94 44 0.0315 0.70 8 19.0 0.26 2 0.8702 6.49 13 13.02 45 0.0308 0.73 4 18.0 0.28 1 0.8473 6.28 14 13.05 52 0.0322 0.73 4 16.9 0.25 2 0.8593 6.51 15 13.09 45 0.0312 0.72 3 16.9 0.30 2 0.9121 7.60 16 13.13 50 0.0325 0.72 4 17.4 0.25 3 1.1227 8.31 17 13.13 45 0.0312 0.69 5 19.5 0.25 3 1.0334 8.36 18 13.15 48 0.0317 0.70 4 17.6 0.34 1 0.9346 6.82 19 13.19 49 0.0317 0.72 5 18.1 0.29 1 0.8479 5.43 20 13.25 41 0.0308 0.72 7 18.9 0.28 3 1.2060 8.26 Ave 12.77 45 0.0311 0.72 5 17.8 0.28 2 0.9417 7.01 +/- 0.43 4 0.0007 0.02 2 0.8 0.03 1 0.1089 1.16 Min 11.60 39 0.0298 0.69 3 16.7 0.24 1 0.8295 5.23 Max 13.25 52 0.0325 0.75 8 19.5 0.37 4 1.2060 9.49 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 13 0.16 0.25 + ++++++*+++ + + peak 736 Upper HA LEU 45 - QQD LEU 45 2.94 6 0.09 0.28 +* + +++ peak 764 Upper QD PHE 47 - QD1 LEU 65 4.39 20 0.44 0.56 ++++++++++++++*+++++ peak 2398 Upper QD PHE 47 - H ARG 70 4.91 20 0.43 0.57 +++++++++++++++++*++ peak 97 Upper HZ PHE 47 - H CYS 69 4.91 17 0.26 0.33 ++ +++++++*+++ + +++ peak 86 Upper H TYR 52 - QD TYR 52 3.89 20 0.28 0.29 +++++++++++++++++++* peak 62 Upper QD TYR 52 - QD1 LEU 396 4.54 8 0.19 0.23 * ++ + + + + + peak 251 Upper QD TYR 52 - HB ILE 400 4.46 15 0.22 0.28 +++++ ++ + +*+++++ peak 8342 Upper QE TYR 52 - QB ALA 395 4.44 20 0.52 0.57 +++++++++++++++++++* peak 234 Upper QB GLU 53 - QB ALA 61 4.28 16 0.26 0.41 ++++++++ +*++ + +++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.80 13 0.19 0.30 ++++ +*+ ++ + +++ peak 2077 Upper H GLN 59 - HG LEU 62 5.16 9 0.22 0.53 ++ ++* +++ + peak 839 Upper QG GLN 59 - QQD LEU 62 4.17 9 0.16 0.31 ++++++ +* + peak 2276 Upper H GLU 60 - QB ALA 63 4.66 15 0.31 0.48 ++*+ +++ ++ ++++ ++ peak 863 Upper HA ALA 61 - QG GLN 64 3.84 6 0.14 0.45 ++ +++ * peak 2349 Upper H LEU 62 - HG LEU 62 3.31 11 0.30 0.64 ++ +*+ ++ +++ + peak 884 Upper H LEU 62 - QQG VAL 388 4.96 6 0.17 0.28 + + + + + * peak 886 Upper HA LEU 62 - QD1 LEU 62 3.57 9 0.12 0.28 ++ + *+ ++ ++ peak 8304 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.33 0.75 *+ + ++ ++ ++ peak 2306 Upper QD2 LEU 62 - H GLU 413 5.09 11 0.21 0.47 ++ +++ +* +++ + peak 2316 Upper H GLN 64 - HG2 GLN 64 3.69 7 0.16 0.42 +*+ +++ + peak 907 Upper HA ARG 66 - QQD LEU 387 4.17 6 0.18 0.27 + + ++ + * peak 2431 Upper QB ARG 66 - H VAL 388 5.12 7 0.19 0.28 * + + ++ + + peak 2448 Upper QB TRP 72 - HZ3 TRP 72 4.23 20 0.41 0.41 +++++++++++++++*++++ peak 214 Upper HD2 PRO 75 - HG LEU 384 4.02 8 0.18 0.30 + + ++ +* ++ peak 2684 Upper HA MET 83 - QE MET 83 3.98 9 0.21 0.42 + ++ ++ + +* + peak 8130 Upper HA LEU 84 - HG LEU 87 4.76 7 0.15 0.28 + + ++ *+ + peak 3128 Upper HA LEU 86 - H GLU 90 4.59 9 0.20 0.30 + + + + +*++ + peak 3087 Upper H LEU 87 - HG LEU 87 4.00 18 0.44 0.60 ++++++++ ++++++++*+ peak 3100 Upper H LEU 87 - QQD LEU 87 3.31 12 0.21 0.34 ++ +++ +*+ ++ + + peak 1104 Upper H LEU 87 - QD1 LEU 87 3.78 19 0.49 0.56 ++++++*+++++++++++ + peak 1104 Upper QQG VAL 88 - HA CYS 369 4.20 16 0.23 0.33 *++++++++ ++ ++++ + peak 3150 Upper H PHE 92 - QB PRO 112 4.41 13 0.22 0.34 ++++* + ++ + + +++ peak 1166 Upper QE PHE 92 - HA PRO 112 3.62 20 0.26 0.35 ++++*+++++++++++++++ peak 111 Upper QE PHE 92 - QG PRO 358 4.18 18 0.24 0.35 + ++*++ ++++++++++++ peak 157 Upper QB ALA 95 - QB HIS 351 3.91 17 0.24 0.30 ++++ ++++++++*++++ peak 8174 Upper H LEU 96 - HA GLN 101 5.10 19 0.28 0.35 ++++++++++++++*++ ++ peak 462 Upper QQD LEU 96 - H GLN 105 4.90 20 0.29 0.42 ++++++++++*+++++++++ peak 1220 Upper HA PRO 98 - HA GLN 101 4.79 20 0.71 0.72 +++++++++++++++++++* peak 3433 Upper H ILE 100 - HG12 ILE 100 3.94 20 0.25 0.27 +++++*++++++++++++++ peak 3492 Upper H ILE 100 - QD1 ILE 100 3.09 7 0.19 0.27 + + ++ + * + peak 232 Upper H GLN 101 - QG GLN 101 3.67 20 0.29 0.30 ++++++*+++++++++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.28 20 0.25 0.27 +++++++++++++*++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 6 0.15 0.28 + * + + + + peak 3938 Upper QB GLN 107 - H LEU 118 4.91 20 0.38 0.54 +++++++++++++++++*++ peak 3622 Upper H GLY 110 - QG GLU 114 4.46 20 0.23 0.27 +++++++++++++++++++* peak 1253 Upper HG3 PRO 112 - QD2 LEU 362 5.35 17 0.28 0.38 +++ ++++++*+++++ ++ peak 8268 Upper HA GLU 113 - H ALA 117 4.46 20 0.32 0.39 +++++++++++++++++++* peak 575 Upper HA GLU 113 - QD1 LEU 362 4.41 7 0.17 0.28 + + ++ ++ * peak 3837 Upper H GLU 114 - QQD LEU 118 4.80 17 0.31 0.39 + ++++++*+ ++++++++ peak 1278 Upper QB GLU 114 - H ALA 117 4.27 20 0.43 0.48 +++++++++++++*++++++ peak 1292 Upper QB ALA 116 - QD1 LEU 362 3.61 6 0.16 0.23 ++* + + + peak 1619 Upper H VAL 119 - HB VAL 119 3.35 7 0.09 0.27 + + + + + * + peak 1309 Upper H LEU 122 - HB3 LEU 122 3.37 12 0.21 0.23 + ++ + + +++++*+ peak 1327 VdW CG ARG 66 - C ARG 66 2.90 6 0.09 0.24 ++* + + + VdW CG GLU 67 - C GLU 67 2.90 7 0.20 0.24 +* + ++ ++ VdW SG CYS 69 - C CYS 69 3.10 12 0.20 0.29 ++ + +++ ++ ++ + * VdW CG1 VAL 88 - C VAL 88 2.90 14 0.21 0.23 ++ + ++ +* + +++ +++ VdW O PRO 97 - CB GLN 101 2.90 6 0.20 0.27 + *+ + + + VdW CG2 ILE 100 - C ILE 100 2.90 6 0.20 0.21 +* ++ + + VdW HA LEU 362 - CD1 LEU 362 2.60 16 0.20 0.30 +++ +++++++++*++ + Angle PSI PRO 58 -41.00 -31.00 11 5.52 9.49 ++ ++* ++ +++ + Angle PHI GLN 59 -77.00 -57.00 7 2.96 8.31 + +++ *+ + Angle PHI ILE 100 -73.00 -53.00 20 6.01 6.82 +++++++++++++++++*++ 54 violated distance constraints. 3 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.38 +/- 0.12 A (0.18..0.63 A; 20 structures) Average heavy atom RMSD to mean : 0.81 +/- 0.08 A (0.66..0.97 A; 20 structures)