Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 15.40 77 0.0346 0.57 5 18.5 0.32 1 0.9319 6.23 2 15.63 74 0.0339 0.51 5 18.0 0.32 1 0.9151 5.93 3 15.83 65 0.0332 0.50 10 19.7 0.50 1 0.8739 6.71 4 16.15 70 0.0337 0.58 8 19.1 0.50 2 0.9625 6.06 5 16.31 73 0.0348 0.59 8 18.8 0.45 2 0.9108 6.57 6 16.37 79 0.0345 0.50 5 19.3 0.49 2 0.9710 6.65 7 16.37 77 0.0343 0.50 5 19.4 0.50 2 1.0575 5.74 8 16.76 71 0.0350 0.54 8 18.6 0.32 1 0.8123 5.52 9 16.78 78 0.0340 0.54 13 21.2 0.46 2 0.8731 5.40 10 16.94 75 0.0347 0.59 8 20.8 0.32 1 0.9039 6.68 11 16.99 77 0.0344 0.50 7 19.6 0.31 1 0.9222 5.95 12 17.26 81 0.0358 0.61 9 21.2 0.50 1 0.9999 6.71 13 17.38 72 0.0345 0.60 11 21.5 0.40 1 1.0047 6.83 14 17.48 74 0.0358 0.62 7 20.3 0.23 1 0.9534 7.09 15 17.50 84 0.0359 0.59 6 20.0 0.24 2 1.1787 9.56 16 17.50 75 0.0349 0.61 8 20.9 0.51 1 0.9910 6.34 17 17.54 83 0.0354 0.61 12 22.7 0.48 0 0.8681 4.77 18 17.78 82 0.0356 0.55 9 20.8 0.28 1 0.9830 5.32 19 17.79 80 0.0350 0.61 5 21.5 0.25 1 1.0005 6.32 20 17.81 82 0.0371 0.69 9 21.3 0.33 1 1.0823 6.38 Ave 16.88 76 0.0348 0.57 8 20.2 0.39 1 0.9598 6.34 +/- 0.73 5 0.0009 0.05 2 1.2 0.10 1 0.0819 0.94 Min 15.40 65 0.0332 0.50 5 18.0 0.23 0 0.8123 4.77 Max 17.81 84 0.0371 0.69 13 22.7 0.51 2 1.1787 9.56 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 3.34 6 0.07 0.25 + + *+ ++ peak 736 Upper QB ALA 43 - QB ARG 46 3.94 15 0.24 0.31 ++ +++ * ++ +++++++ peak 1627 Upper QB ALA 43 - HD1 TRP 72 3.34 20 0.29 0.36 ++++++++++++++++++*+ peak 223 Upper H ARG 44 - HD2 ARG 44 5.50 6 0.15 0.38 *++ + + + peak 4152 Upper H LEU 45 - QD1 LEU 45 4.03 9 0.13 0.22 + + + +++ * ++ peak 688 Upper HA LEU 45 - QD2 LEU 45 3.89 12 0.15 0.23 +*++ + ++ +++ ++ peak 764 Upper HA ARG 46 - QD ARG 46 3.55 8 0.19 0.34 ++ ++ * + ++ peak 1170 Upper QD PHE 47 - HG LEU 65 3.96 20 0.41 0.45 ++++++++++++++++++*+ peak 305 Upper QD PHE 47 - QD1 LEU 65 4.16 15 0.23 0.35 +++ +++ +++++++ + * peak 304 Upper HZ PHE 47 - H CYS 69 4.92 19 0.32 0.42 ++++++++++++++++*++ peak 86 Upper H PHE 50 - H HIS 51 4.38 15 0.21 0.23 ++ ++++++++ + +*+ + peak 140 Upper H HIS 51 - HD2 HIS 51 4.61 15 0.20 0.29 ++ +++++++ *+ ++++ peak 320 Upper HB3 HIS 51 - HD2 HIS 51 3.52 15 0.32 0.43 ++ +*+++++ ++ ++++ peak 334 Upper HE1 HIS 51 - HB2 GLU 53 4.70 15 0.26 0.36 ++ +++++++ ++ *+++ peak 259 Upper H TYR 52 - QD TYR 52 3.90 20 0.30 0.31 ++++++*+++++++++++++ peak 62 Upper QD TYR 52 - QG GLU 54 3.49 15 0.22 0.28 ++ +++ + +++ ++++*+ peak 243 Upper QD TYR 52 - QG2 VAL 419 4.66 12 0.20 0.27 +++ + +*+ +++++ peak 350 Upper QG GLU 53 - QB ALA 55 3.68 20 0.30 0.38 ++++++++++++*+++++++ peak 1710 Upper HA THR 56 - QG2 THR 56 2.98 20 0.22 0.22 ++++++++++++*+++++++ peak 704 Upper H GLU 60 - QG GLU 60 3.49 20 0.47 0.50 +*++++++++++++++++++ peak 860 Upper H GLU 60 - HG2 GLU 60 4.26 13 0.30 0.40 ++++++ ++ ++ ++* peak 860 Upper H GLU 60 - QB ALA 63 4.69 20 0.28 0.32 ++++++++++++++++++*+ peak 863 Upper HA GLU 60 - H GLN 64 4.40 19 0.30 0.42 ++++++ +++++++++++*+ peak 2247 Upper HA ALA 61 - HB3 GLN 64 4.39 20 0.29 0.33 +++++++++++++++++++* peak 4210 Upper HA ALA 61 - HE22 GLN 64 4.62 7 0.09 0.25 ++* + ++ + peak 1407 Upper HA LEU 62 - QD2 LEU 65 4.31 20 0.39 0.49 ++++*+++++++++++++++ peak 2369 Upper HA ALA 63 - H GLU 67 3.91 20 0.31 0.38 +++++++++*++++++++++ peak 214 Upper H GLN 64 - HG2 GLN 64 3.71 7 0.13 0.25 + *++ + + + peak 2339 Upper HA GLN 64 - HE22 GLN 64 5.21 13 0.21 0.44 + ++++++ *+ +++ + peak 394 Upper HA GLN 64 - HG3 GLU 67 4.62 7 0.19 0.40 ++ + + + +* peak 2453 Upper HB3 GLN 64 - H LEU 65 3.83 7 0.09 0.25 +++ + ++ * peak 4218 Upper QG GLN 64 - H LEU 65 4.06 12 0.16 0.37 + ++++ + ++*+ + + peak 2352 Upper HG2 GLN 64 - H LEU 65 4.69 12 0.29 0.52 + ++++ * ++++ + + peak 939 Upper H ARG 66 - QD ARG 66 4.05 16 0.22 0.27 *++++++ + +++++++ + peak 940 Upper H GLU 67 - HG3 GLU 67 4.30 7 0.13 0.32 ++ *+ + ++ peak 2468 Upper H GLU 67 - H ARG 70 4.53 12 0.22 0.32 + + ++* ++++++ + peak 195 Upper HG LEU 68 - H CYS 69 4.08 19 0.37 0.54 ++++++++*++++++++++ peak 2529 Upper QQD LEU 68 - H CYS 69 3.67 19 0.24 0.28 ++++ ++*++++++++++++ peak 2535 Upper QD2 LEU 68 - H CYS 69 4.25 19 0.28 0.34 ++++ ++++++++++++++* peak 2535 Upper H ARG 70 - HG3 ARG 70 4.24 17 0.33 0.41 +++ *++++++++++ +++ peak 1412 Upper QB ARG 70 - H ARG 74 4.23 16 0.26 0.35 +++ +++++++++++ + * peak 995 Upper HA GLN 71 - HE22 GLN 71 5.18 6 0.20 0.59 + + *+ + + peak 1377 Upper HZ2 TRP 72 - QD1 LEU 73 4.61 6 0.17 0.42 ++ + + +* peak 1926 Upper HG LEU 73 - QE MET 83 4.31 20 0.49 0.59 +++++++++*++++++++++ peak 4249 Upper H GLU 76 - QE MET 83 4.09 20 0.38 0.47 +++++++++++++++++*++ peak 1012 Upper H ARG 78 - QE MET 83 3.76 11 0.21 0.26 + ++++++ + + *+ peak 1647 Upper HA LYS 80 - HG3 LYS 80 3.93 8 0.13 0.30 ++ ++ + + *+ peak 730 Upper HA LYS 80 - QD LYS 80 3.87 10 0.16 0.40 ++++++ ++ * + peak 284 Upper HA LYS 80 - QE MET 83 3.14 8 0.19 0.36 ++ * + ++ ++ peak 1639 Upper QB LYS 80 - H GLU 81 3.14 11 0.20 0.39 + + ++ +* ++ + ++ peak 1049 Upper QD LYS 80 - QQD LEU 84 4.74 8 0.13 0.34 ++ ++* + + + peak 2853 Upper H GLU 81 - QE MET 83 4.93 20 0.35 0.44 ++++++++++++++++++*+ peak 1649 Upper HA GLU 81 - QB LEU 84 3.38 6 0.14 0.35 + + + +* + peak 4323 Upper H MET 83 - QE MET 83 3.45 10 0.20 0.28 + *++ + + ++++ peak 1070 Upper HA MET 83 - QE MET 83 3.65 14 0.27 0.44 +++ ++ ++++++ ++ * peak 4334 Upper HA MET 83 - QD2 LEU 86 4.27 7 0.19 0.36 * + ++ + ++ peak 2975 Upper QE MET 83 - HA LYS 380 3.27 18 0.25 0.41 +++ +++++++* +++++++ peak 8127 Upper H LEU 84 - QQD LEU 87 4.87 11 0.19 0.28 + +++*+ +++++ peak 3097 Upper HA GLU 85 - QG1 VAL 88 3.94 17 0.24 0.31 + +++++++ ++++++*++ peak 3032 Upper H LEU 87 - QD2 LEU 87 3.77 19 0.26 0.34 +++ +++++++++++++++* peak 3091 Upper HG LEU 89 - H GLU 90 4.15 9 0.14 0.37 *+++ + ++++ peak 1145 Upper QQD LEU 89 - QG PRO 112 3.44 20 0.33 0.45 +++++++*++++++++++++ peak 4472 Upper H GLU 90 - QD PRO 112 5.02 12 0.21 0.25 + + ++ + + ++++* + peak 411 Upper QB GLU 90 - HH2 TRP 372 5.20 18 0.29 0.43 ++++ +++++++++*+++ + peak 3205 Upper QE PHE 92 - QB ALA 95 4.44 7 0.18 0.30 + + + ++ * + peak 160 Upper QE PHE 92 - QQD LEU 365 3.52 17 0.26 0.48 +*+++++ ++++++ + +++ peak 164 Upper H LEU 93 - HG LEU 93 3.90 9 0.18 0.44 +++ + + +*+ + peak 3285 Upper QQD LEU 93 - QG GLN 101 3.57 7 0.16 0.31 + + ++* ++ peak 3273 Upper QD1 LEU 93 - H ALA 115 5.27 11 0.15 0.36 ++ + ++ +++*++ peak 3299 Upper QD2 LEU 93 - H ALA 115 5.27 7 0.11 0.34 ++ + +*+ + peak 3293 Upper H LEU 96 - QG2 ILE 100 4.86 20 0.39 0.43 *+++++++++++++++++++ peak 1673 Upper HG LEU 96 - QG1 VAL 119 4.01 14 0.21 0.29 +++++++*+++ + + + peak 3952 Upper QQD LEU 96 - H GLN 105 4.93 12 0.23 0.34 + + ++ + + ++*+++ peak 1220 Upper HD3 PRO 97 - QG2 ILE 100 3.85 20 0.30 0.32 +*++++++++++++++++++ peak 4395 Upper HA PRO 98 - QG GLN 101 4.51 15 0.31 0.44 ++++++++++*+ ++ + peak 4094 Upper QB PRO 98 - QB ALA 102 4.31 14 0.24 0.34 ++++++* +++++++ peak 1796 Upper HA GLU 99 - H ALA 102 3.38 20 0.48 0.58 +++++++++++++*++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.11 20 0.32 0.44 +++++++++++++*++++++ peak 232 Upper H GLN 101 - QG GLN 101 3.66 20 0.30 0.32 ++++++++++++*+++++++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.26 20 0.27 0.29 +++++*++++++++++++++ peak 4109 Upper QD ARG 103 - H VAL 104 4.48 7 0.20 0.26 +++ *+ + + peak 3561 Upper QQG VAL 104 - QG ARG 108 4.05 11 0.23 0.39 + ++ + *+ ++ +++ peak 4452 Upper HA PRO 109 - H GLY 110 3.23 20 0.33 0.34 +++++*++++++++++++++ peak 560 Upper QB PRO 109 - QB ALA 115 3.60 10 0.18 0.32 ++ ++ + + ++ +* peak 1683 Upper H GLY 110 - QG GLU 114 4.49 20 0.27 0.31 ++++++++++++++++*+++ peak 1253 Upper HG2 GLU 113 - H GLU 114 4.61 20 0.32 0.41 +++++++++++++++*++++ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.50 15 0.23 0.31 + ++++ ++++++*+++ peak 502 Upper QG GLU 114 - QQD LEU 118 3.95 13 0.22 0.31 + +++++ ++ ++++* peak 4477 Upper HA ALA 115 - QD2 LEU 118 4.01 14 0.20 0.37 +++++*+++++ + + + peak 3937 Upper QB ALA 116 - QB GLN 359 3.33 8 0.21 0.34 ++ ++ + +* + peak 8137 Upper H LEU 118 - QD2 LEU 118 3.85 10 0.14 0.27 *++++ +++ + + peak 1305 Upper HA LEU 118 - QQD LEU 118 2.80 6 0.20 0.62 ++* ++ + peak 4488 Upper QD2 LEU 118 - H VAL 119 4.27 14 0.33 0.50 +++++++++++ * + + peak 4487 Upper H VAL 119 - QG1 VAL 119 3.52 14 0.22 0.24 +++++++++*+ + + + peak 3969 VdW CG GLU 67 - C GLU 67 2.90 14 0.20 0.24 ++ +++++ + ++*++ + VdW HG2 GLU 67 - C GLU 67 2.50 9 0.22 0.51 +++++ + + *+ VdW N MET 83 - HG2 MET 83 2.45 11 0.18 0.26 +++++*+ + + + + VdW CA LEU 87 - CD1 LEU 87 3.00 7 0.18 0.26 * ++ + ++ + VdW HA LEU 87 - CD1 LEU 87 2.60 19 0.23 0.27 +++++*+++++++++++++ VdW CG1 VAL 104 - C VAL 104 2.90 19 0.29 0.33 ++++++++++++ ++++++* Angle PHI GLY 110 58.00 92.00 17 5.22 7.09 +++++++ +++ +*++ +++ 94 violated distance constraints. 6 violated van der Waals constraints. 1 violated angle constraint. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.42 +/- 0.20 A (0.18..0.84 A; 20 structures) Average heavy atom RMSD to mean : 0.81 +/- 0.15 A (0.60..1.12 A; 20 structures)