Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.02 106 0.0447 1.00 12 27.7 0.32 6 1.3855 6.81 2 26.90 113 0.0459 1.02 13 27.4 0.31 7 1.4612 8.45 3 27.05 113 0.0465 0.98 14 26.8 0.36 4 1.3488 6.02 4 27.38 110 0.0464 1.03 14 26.7 0.34 7 1.4627 8.20 5 27.46 103 0.0456 1.02 14 27.0 0.36 7 1.3560 7.03 6 27.72 119 0.0480 0.99 11 26.7 0.37 6 1.4230 8.06 7 27.83 109 0.0465 1.00 14 27.8 0.47 7 1.4762 10.08 8 27.85 116 0.0463 1.02 13 27.1 0.35 3 1.3085 6.14 9 27.89 122 0.0463 0.99 20 28.9 0.38 7 1.4902 6.75 10 27.99 116 0.0468 1.03 15 27.6 0.34 6 1.3449 6.31 11 28.15 112 0.0460 1.01 12 28.9 0.33 7 1.4145 6.36 12 28.18 106 0.0447 0.92 18 31.2 0.38 10 1.6591 8.26 13 28.48 105 0.0460 0.93 20 30.4 0.34 9 1.5875 10.04 14 28.69 122 0.0485 0.96 17 27.5 0.34 5 1.3780 7.13 15 28.76 119 0.0467 1.00 19 29.4 0.36 6 1.3500 6.60 16 28.84 109 0.0458 0.92 19 29.5 0.47 8 1.5058 8.73 17 28.94 107 0.0465 0.98 17 31.8 0.34 7 1.5482 9.02 18 29.00 117 0.0470 0.98 19 31.5 0.43 4 1.2792 5.71 19 29.03 113 0.0460 0.87 27 32.1 0.41 9 1.6836 12.42 20 29.06 118 0.0466 1.00 15 30.9 0.44 6 1.3900 6.16 Ave 28.06 113 0.0463 0.98 16 28.8 0.37 7 1.4426 7.71 +/- 0.80 6 0.0009 0.04 4 1.8 0.05 2 0.1086 1.68 Min 26.02 103 0.0447 0.87 11 26.7 0.31 3 1.2792 5.71 Max 29.06 122 0.0485 1.03 27 32.1 0.47 10 1.6836 12.42 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 6 0.18 0.29 ++ + ++ * peak 1627 Upper QB ALA 43 - QQD LEU 68 3.59 19 0.25 0.34 +++++++ +++++*++++++ peak 2504 Upper QB ALA 43 - HD1 TRP 72 3.33 20 0.27 0.42 +++++++++++++*++++++ peak 223 Upper QG ARG 44 - HZ2 TRP 72 4.42 7 0.13 0.32 + + * + + ++ peak 199 Upper H LEU 45 - QD1 LEU 45 4.03 14 0.16 0.22 +++ +* +++++ ++++ peak 688 Upper HA LEU 45 - QD2 LEU 45 3.89 10 0.15 0.23 * + ++ +++ + ++ peak 764 Upper HA ARG 46 - QD ARG 46 3.55 20 0.28 0.36 +++++++++++++*++++++ peak 1170 Upper QD PHE 47 - QD1 LEU 65 4.38 20 0.36 0.49 +++++++++++++*++++++ peak 2398 Upper QD PHE 47 - H GLN 391 4.91 20 0.68 0.88 +++++++++*++++++++++ peak 97 Upper HZ PHE 47 - H CYS 69 4.90 17 0.27 0.38 ++++++ + ++++*++++ + peak 86 Upper HZ PHE 47 - HA GLN 391 4.64 18 0.28 0.48 +++++++++++++ ++ +*+ peak 87 Upper QG ARG 48 - H CYS 49 4.28 7 0.14 0.47 + + + ++*+ peak 763 Upper H PHE 50 - H HIS 51 4.37 15 0.22 0.25 ++ + ++ +++*++++++ peak 140 Upper H PHE 50 - QQD LEU 65 4.47 14 0.23 0.36 +++ ++++++ *++ + + peak 779 Upper HA PHE 50 - HB2 HIS 51 4.87 14 0.35 0.59 +++ +++ ++ ++*+++ peak 2041 Upper QD PHE 50 - QG GLU 53 4.40 20 0.47 0.59 ++++++++++++++++++*+ peak 4125 Upper QE PHE 50 - H LEU 62 4.87 20 0.39 0.52 +++++++++++++++++*++ peak 78 Upper QE PHE 50 - HA PHE 392 4.67 6 0.18 0.26 ++* + + + peak 84 Upper H TYR 52 - QD TYR 52 3.89 20 0.29 0.30 +++++++*++++++++++++ peak 62 Upper QD TYR 52 - QG PRO 397 3.20 17 0.21 0.27 ++++++ ++++++++ +* + peak 243 Upper QD TYR 52 - HG2 PRO 397 3.73 20 0.46 0.54 +++++++++++++++++*++ peak 243 Upper QE TYR 52 - QB ALA 61 3.07 20 0.34 0.40 +++++++++++*++++++++ peak 233 Upper QE TYR 52 - QG PRO 397 3.33 20 0.43 0.57 ++++++++++++++++++*+ peak 231 Upper QB GLU 53 - QB ALA 61 4.27 20 0.51 0.59 +++++++++*++++++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 3.68 20 0.61 0.69 ++++++++++++++++++*+ peak 1710 Upper HA THR 56 - QG2 THR 56 2.98 20 0.23 0.23 +++++++++++++++++*++ peak 704 Upper HA THR 56 - H GLY 57 3.20 20 0.24 0.26 ++++++*+++++++++++++ peak 819 Upper HB THR 56 - HG3 GLU 60 4.55 20 0.46 0.52 ++++++++++++++++++*+ peak 2105 Upper H GLY 57 - QG GLU 60 4.88 18 0.29 0.33 ++ ++*+ ++++++++++++ peak 824 Upper HA GLN 59 - HB3 LEU 62 4.21 20 0.29 0.40 ++++++*+++++++++++++ peak 1873 Upper H GLU 60 - HG2 GLU 60 4.26 17 0.22 0.29 ++ ++++ +++++++*++ + peak 860 Upper H GLU 60 - QG GLU 60 3.49 20 0.45 0.49 +++++++++++++++*++++ peak 860 Upper H GLU 60 - QB ALA 63 4.68 8 0.20 0.30 + +*++ +++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.54 20 0.26 0.27 ++*+++++++++++++++++ peak 2227 Upper HA GLU 60 - H GLN 64 4.39 6 0.11 0.33 +++* + + peak 2247 Upper HG2 GLU 60 - H GLN 64 5.41 17 0.25 0.36 ++ *+++ ++++++++++ + peak 2244 Upper HA ALA 61 - QB GLN 64 3.61 12 0.26 0.47 ++ ++++ *++++ + peak 4210 Upper HA ALA 61 - HB2 GLN 64 4.38 12 0.14 0.27 ++ ++++ +*+++ + peak 2330 Upper HA ALA 61 - HB3 GLN 64 4.38 7 0.15 0.31 +++*++ + peak 4210 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.42 0.61 +++*++++++++++++++++ peak 4222 Upper H LEU 62 - QD2 LEU 65 5.37 10 0.19 0.35 ++ ++* ++++ + peak 2407 Upper H LEU 62 - QQG VAL 388 4.97 20 0.31 0.49 +++++++++++++*++++++ peak 886 Upper HA LEU 62 - QD1 LEU 62 3.55 18 0.25 0.27 + +++++++*+ ++++++++ peak 8304 Upper HG LEU 62 - H ALA 63 3.86 20 0.52 0.61 ++*+++++++++++++++++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 20 0.77 0.81 +++++++++++++*++++++ peak 2306 Upper QQD LEU 62 - HG LEU 65 4.67 20 0.32 0.36 ++++++*+++++++++++++ peak 2375 Upper HA ALA 63 - H GLU 67 3.90 20 0.57 0.67 +++++++++++++++++++* peak 214 Upper HA GLN 64 - HG3 GLN 64 3.73 12 0.14 0.28 ++ ++++ *++++ + peak 1339 Upper HA GLN 64 - HE22 GLN 64 5.20 18 0.38 0.60 ++ ++++ ++++++++++*+ peak 394 Upper HB3 GLN 64 - H LEU 65 3.82 12 0.24 0.39 ++ ++*+ +++++ + peak 4218 Upper HG2 GLN 64 - H LEU 65 4.68 8 0.24 0.61 +++*++ + + peak 939 Upper H LEU 65 - QD2 LEU 65 4.14 15 0.25 0.29 ++ + + ++*+++++++ + peak 937 Upper HA ARG 66 - QQD LEU 387 4.16 20 0.34 0.45 ++++++++++++++++*+++ peak 2431 Upper H GLU 67 - QD1 LEU 68 4.79 19 0.34 0.45 ++++*++++++++ ++++++ peak 1410 Upper H GLU 67 - QQD LEU 68 4.22 10 0.20 0.34 *+ + +++ + +++ peak 1410 Upper H GLU 67 - H ARG 70 4.52 20 0.37 0.46 +*++++++++++++++++++ peak 195 Upper HA GLU 67 - HD3 ARG 70 4.82 17 0.29 0.43 +++++ +++++++ *+++ + peak 2591 Upper QQD LEU 68 - H CYS 69 3.67 15 0.21 0.30 +++++++++++ + +*+ peak 2535 Upper QD2 LEU 68 - H CYS 69 4.25 16 0.30 0.43 ++++ +++++ + ++++*+ peak 2535 Upper HA CYS 69 - H ARG 74 5.50 11 0.23 0.42 ++ + +*+ ++ +++ peak 4237 Upper HA CYS 69 - QQG VAL 388 4.10 18 0.35 0.49 +++++++++ ++++++++ * peak 2555 Upper HA CYS 69 - QG1 VAL 388 5.50 17 0.25 0.42 +++++ +++++++*+ +++ peak 2555 Upper QB ARG 70 - H ARG 74 4.22 10 0.21 0.33 + ++ +++ ++ * + peak 995 Upper QG ARG 70 - H ARG 74 3.39 18 0.29 0.36 *++++++++++++ ++++ + peak 997 Upper HD2 ARG 70 - H ARG 74 5.50 6 0.14 0.44 + + + + + * peak 2606 Upper HA GLN 71 - HE22 GLN 71 5.17 17 0.49 0.69 ++++*++++++++ +++ + peak 1377 Upper HD1 TRP 72 - QD1 LEU 73 4.46 20 0.98 1.03 +++*++++++++++++++++ peak 226 Upper HD1 TRP 72 - QD1 LEU 86 4.29 15 0.25 0.42 +++++ ++ ++ *++++ + peak 3080 Upper HZ2 TRP 72 - HG LEU 86 4.15 19 0.49 0.58 +++*+++++++++ ++++++ peak 3564 Upper HZ2 TRP 72 - QQD LEU 387 4.02 6 0.12 0.28 + ++ *+ + peak 192 Upper QD1 LEU 73 - H MET 83 5.37 20 0.46 0.77 +++++*++++++++++++++ peak 1421 Upper QD1 LEU 73 - H LEU 86 5.45 6 0.12 0.40 + * + + ++ peak 1100 Upper QQD LEU 73 - QB LEU 384 3.45 10 0.22 0.61 ++ ++ + ++ *+ + peak 1921 Upper QD2 LEU 73 - HG LEU 387 4.31 8 0.13 0.36 + +* ++ + ++ peak 8184 Upper HD2 PRO 75 - HG LEU 384 4.01 6 0.21 0.47 + * + ++ + peak 2684 Upper H GLU 76 - QE MET 83 4.08 19 0.32 0.54 ++++*+++++++ +++++++ peak 1012 Upper H GLU 76 - QB LYS 380 4.00 7 0.18 0.31 + + + +* + + peak 1014 Upper H ARG 78 - QG MET 83 4.82 14 0.33 0.72 +++ * +++ +++++ ++ peak 1022 Upper HA MET 83 - QE MET 83 3.97 15 0.34 0.57 ++++ +++ +* +++++ + peak 8130 Upper HA MET 83 - QD2 LEU 86 4.27 16 0.33 0.47 ++*++ ++ ++++ ++++ + peak 2975 Upper HA LEU 84 - QD1 LEU 87 4.26 9 0.17 0.40 + + + + +* ++ + peak 3123 Upper HA GLU 85 - QG1 VAL 88 3.94 13 0.21 0.30 ++++ * +++++ + ++ peak 3032 Upper QG GLU 85 - QQD LEU 86 4.42 8 0.17 0.35 + + + + + + *+ peak 3031 Upper H LEU 86 - HB2 LEU 87 5.21 20 0.47 0.63 ++++++++++++++++++*+ peak 3105 Upper HA LEU 86 - H GLU 90 4.58 12 0.21 0.31 +++++ +++ ++ *+ peak 3087 Upper H LEU 87 - HG LEU 87 3.24 14 0.30 0.49 ++++ * ++++ +++++ peak 1109 Upper H LEU 87 - QD1 LEU 87 3.77 20 0.47 0.50 +++++++++++++*++++++ peak 1104 Upper H LEU 87 - QQD LEU 87 3.31 13 0.24 0.32 *+++ + ++++ ++ ++ peak 1104 Upper QQD LEU 87 - HA ARG 366 4.51 17 0.33 0.46 ++++++++*++++++++ peak 8273 Upper QQD LEU 87 - HZ2 TRP 372 3.85 14 0.23 0.42 ++ + + + ++ ++++ ++* peak 8227 Upper QD2 LEU 87 - HZ2 TRP 372 4.55 10 0.19 0.29 + + + ++ + +++* peak 8227 Upper HA VAL 88 - QQD LEU 362 5.31 6 0.09 0.31 +* +++ + peak 3141 Upper HB VAL 88 - HA ARG 366 3.94 10 0.21 0.44 ++ *+ ++ + ++ + peak 586 Upper QQG VAL 88 - QD PHE 92 3.89 18 0.25 0.38 ++++++++++++ ++ *+++ peak 150 Upper QQG VAL 88 - HA CYS 369 4.19 13 0.27 0.43 + + ++ ++++* + +++ peak 3150 Upper HG LEU 89 - H GLU 90 4.14 14 0.20 0.31 ++ ++ ++* + ++++ ++ peak 1145 Upper H PHE 92 - QB PRO 112 4.42 8 0.18 0.27 + +* ++++ + peak 1166 Upper QE PHE 92 - HA PRO 112 3.61 10 0.20 0.33 + + +++ ++++ * peak 111 Upper QE PHE 92 - H VAL 119 4.79 16 0.23 0.28 +++ +++++++* ++ +++ peak 131 Upper H LEU 93 - HG LEU 93 3.90 6 0.13 0.49 + * ++++ peak 2718 Upper QB ALA 95 - QB HIS 351 3.90 9 0.21 0.31 + + ++ + +* + + peak 8174 Upper QB ALA 95 - QE TYR 352 4.57 18 0.27 0.37 +++ ++*+++++++++ +++ peak 8176 Upper H LEU 96 - QG2 ILE 100 4.86 16 0.21 0.23 +++++*++++ + + ++ ++ peak 1673 Upper H LEU 96 - HA GLN 101 5.12 18 0.27 0.33 +++ + +++++++++++++* peak 462 Upper QQD LEU 96 - H ILE 100 4.40 20 0.32 0.34 +++*++++++++++++++++ peak 234 Upper QD1 LEU 96 - H ILE 100 5.12 20 0.33 0.39 +++++++++++++++*++++ peak 234 Upper QQD LEU 96 - H GLN 105 4.92 14 0.22 0.32 ++ *++ +++ ++++ ++ peak 1220 Upper H ILE 100 - QD1 ILE 100 3.10 9 0.19 0.24 ++ ++ *++ + + peak 232 Upper H GLN 101 - HG2 GLN 101 4.26 20 0.29 0.30 ++*+++++++++++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.66 20 0.29 0.30 +++*++++++++++++++++ peak 4109 Upper H GLN 101 - QB ALA 102 4.05 20 0.37 0.40 +++++++++*++++++++++ peak 4140 Upper HB2 GLN 101 - H ALA 102 3.62 18 0.24 0.29 +++++++++ +++++++*+ peak 1213 Upper H ARG 103 - QD ARG 103 3.59 17 0.21 0.31 +++* ++++ +++++++++ peak 240 Upper QB GLN 107 - H LEU 118 4.90 20 0.37 0.54 +++++++++*++++++++++ peak 3622 Upper HA PRO 109 - H GLY 110 3.23 20 0.35 0.35 +++*++++++++++++++++ peak 560 Upper H GLY 110 - HG2 GLU 114 4.85 20 0.27 0.30 ++++++++++++++*+++++ peak 3871 Upper H GLY 110 - HG3 GLU 114 4.85 17 0.21 0.22 +++++++++++ +++++* peak 1253 Upper HA PRO 112 - HG LEU 362 3.73 7 0.22 0.51 *+ ++++ + peak 3742 Upper HG3 PRO 112 - QD2 LEU 362 5.33 13 0.21 0.35 +++++ +++++ +*+ peak 8268 Upper HA GLU 113 - H ALA 117 4.48 7 0.19 0.35 + ++ + + +* peak 575 Upper HA GLU 113 - QD1 LEU 362 4.39 13 0.19 0.33 ++*++ +++++ +++ peak 3837 Upper HG2 GLU 113 - H GLU 114 4.61 20 0.35 0.41 +++++++++++++++*++++ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.50 17 0.23 0.31 ++++++++ ++*++++++ peak 502 Upper QB GLU 114 - H ALA 117 4.28 20 0.37 0.43 +++++++++*++++++++++ peak 1292 Upper H ALA 117 - QG PRO 358 4.54 10 0.19 0.24 + +++ *+ ++ + + peak 1291 Upper HA LEU 118 - QD1 LEU 118 3.79 9 0.18 0.31 ++ +++++ + * peak 886 Upper HA LEU 118 - QQD LEU 118 3.00 18 0.33 0.43 +++*+++++ +++++++++ peak 530 Upper H VAL 119 - QG1 VAL 119 3.51 7 0.17 0.26 + +++* + + peak 3969 Upper H LEU 122 - HB3 LEU 122 3.38 9 0.20 0.24 ++++ + *++ + peak 1327 Upper HA LEU 122 - HG LEU 122 3.34 13 0.21 0.26 + + + * +++ +++++ + peak 563 Upper HA LEU 122 - QD1 LEU 122 2.98 18 0.37 0.59 ++++++ *++++++++ +++ peak 565 VdW CG HIS 51 - C HIS 51 2.90 13 0.21 0.25 +*+ +++ ++ ++ +++ VdW HD1 TYR 52 - HD3 PRO 397 2.00 12 0.14 0.26 *+++++ + ++ +++ VdW HD2 TYR 52 - HD3 PRO 397 2.00 8 0.10 0.29 ++ ++ + *++ VdW OG1 THR 56 - CG GLU 60 2.90 17 0.19 0.24 ++ ++++ ++++++++++ * VdW H GLN 64 - HG2 GLN 64 1.95 12 0.18 0.33 ++ ++++ *++++ + VdW O GLN 64 - HG LEU 68 2.30 12 0.22 0.30 ++++*+++ + + ++ VdW CG GLU 67 - C GLU 67 2.90 11 0.19 0.24 +++ ++++++ +* VdW SG CYS 69 - N ARG 70 3.25 6 0.12 0.25 *+ + + ++ VdW O ARG 70 - N ARG 74 2.75 8 0.23 0.33 * ++ +++ + + VdW CD1 TRP 72 - C TRP 72 3.10 19 0.29 0.37 +++++*++++++++++++ + VdW HA PRO 75 - CE MET 83 2.60 7 0.16 0.32 + + + +* + + VdW HB3 PRO 75 - SD MET 83 2.80 6 0.12 0.25 +*+ + + + VdW CG1 VAL 88 - C VAL 88 2.90 9 0.19 0.23 ++ ++ + ++ *+ VdW CA LEU 122 - CD2 LEU 122 3.00 19 0.24 0.27 ++++++* ++++++++++++ VdW HA LEU 122 - CD2 LEU 122 2.60 9 0.18 0.22 *+ + + + +++ + VdW HA LEU 362 - CD1 LEU 362 2.60 6 0.13 0.23 * ++ + + + VdW CG GLU 367 - C GLU 367 2.90 9 0.11 0.22 ++ +*++ ++ + VdW SG CYS 369 - N ARG 370 3.25 12 0.22 0.33 + ++ + + ++ *++++ VdW CD1 TRP 372 - C TRP 372 3.10 20 0.36 0.44 +++++++++++++++++++* VdW CD1 LEU 387 - C LEU 387 3.10 12 0.16 0.31 +* ++ + +++ +++ + Angle PHI TYR 52 -106.00 -68.00 7 4.38 6.32 * +++ + + + Angle PSI THR 56 -15.00 15.00 14 5.74 10.08 + +++* +++++ + +++ Angle PHI GLN 59 -77.00 -57.00 8 4.64 6.07 +* + ++ ++ + Angle PHI ALA 63 -76.00 -56.00 10 5.07 5.97 ++++ + *++ ++ Angle PSI GLN 64 -51.00 -31.00 10 3.52 5.86 ++ ++++ +++ * Angle PHI GLU 90 -73.00 -53.00 7 4.18 6.44 + ++ + + * + Angle PSI PRO 98 -46.00 -28.00 20 5.87 6.83 +++*++++++++++++++++ Angle PHI GLU 99 -76.00 -56.00 20 6.47 8.20 +++*++++++++++++++++ Angle PHI ILE 400 -73.00 -53.00 7 4.86 5.96 + + * + + ++ 132 violated distance constraints. 9 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.33 +/- 0.16 A (0.17..0.96 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.13 A (0.65..1.25 A; 20 structures)