Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.24 102 0.0440 1.03 9 24.5 0.28 4 1.2817 6.27 2 26.51 116 0.0437 0.65 13 26.4 0.31 3 1.3149 6.32 3 26.52 116 0.0455 0.99 11 26.4 0.25 4 1.2186 5.72 4 26.58 104 0.0434 0.82 15 27.6 0.51 2 1.2856 5.53 5 26.68 110 0.0440 0.88 16 26.5 0.52 2 1.1809 8.14 6 26.81 107 0.0442 0.76 17 28.4 0.38 4 1.3159 7.31 7 26.97 105 0.0439 0.84 14 26.1 0.52 3 1.3065 8.78 8 27.37 108 0.0444 0.72 16 27.2 0.52 5 1.4083 8.25 9 27.41 102 0.0433 0.90 13 26.4 0.52 3 1.3862 6.46 10 27.43 113 0.0442 0.97 17 27.6 0.51 4 1.2939 6.12 11 27.56 107 0.0454 1.14 13 27.5 0.28 2 1.2219 7.78 12 27.88 122 0.0454 0.76 16 27.8 0.40 5 1.3648 8.18 13 27.91 112 0.0439 0.84 17 29.3 0.52 4 1.5278 9.35 14 27.95 110 0.0444 0.98 18 27.9 0.52 4 1.3104 7.97 15 28.04 115 0.0442 0.83 18 31.0 0.52 4 1.4171 7.93 16 28.06 106 0.0445 0.82 19 29.3 0.39 5 1.5591 10.94 17 28.12 111 0.0436 0.84 14 30.8 0.52 3 1.4553 8.91 18 28.14 110 0.0441 0.82 21 29.2 0.48 5 1.4283 7.84 19 28.40 112 0.0446 0.69 15 28.9 0.32 4 1.4573 8.99 20 28.42 110 0.0443 1.16 24 29.5 0.51 6 1.3531 6.23 Ave 27.45 110 0.0443 0.87 16 27.9 0.44 4 1.3544 7.65 +/- 0.68 5 0.0006 0.13 3 1.6 0.10 1 0.0983 1.36 Min 26.24 102 0.0433 0.65 9 24.5 0.25 2 1.1809 5.53 Max 28.42 122 0.0455 1.16 24 31.0 0.52 6 1.5591 10.94 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 7 0.09 0.25 * + + ++ ++ peak 736 Upper QB ALA 43 - QB ARG 46 3.94 9 0.19 0.27 + + + ++ *+ ++ peak 1627 Upper QB ALA 43 - QQD LEU 68 3.59 16 0.26 0.39 *++++++++++++ ++ + peak 2504 Upper QB ALA 43 - HD1 TRP 72 3.34 19 0.29 0.41 +++++++++++++*+ ++++ peak 223 Upper H ARG 44 - HD2 ARG 44 5.50 11 0.20 0.42 * + + +++++ +++ peak 4152 Upper H LEU 45 - QD1 LEU 45 4.03 11 0.15 0.21 ++ *++ + +++ + + peak 688 Upper HA LEU 45 - QD2 LEU 45 3.90 9 0.15 0.22 ++ + +++ +*+ peak 764 Upper HA ARG 46 - QD ARG 46 3.55 20 0.29 0.34 +++++++++++*++++++++ peak 1170 Upper QD PHE 47 - HG LEU 65 3.96 20 0.31 0.36 +++++++++++++*++++++ peak 305 Upper HZ PHE 47 - QD1 LEU 65 4.39 16 0.22 0.28 +++++++++ ++ *++++ peak 292 Upper HZ PHE 47 - H CYS 69 4.92 19 0.27 0.34 +++++++++* +++++++++ peak 86 Upper HZ PHE 47 - HG LEU 387 4.01 6 0.16 0.34 +*+ + ++ peak 296 Upper H PHE 50 - H HIS 51 4.38 20 0.24 0.24 ++++++++*+++++++++++ peak 140 Upper HA PHE 50 - HB2 HIS 51 4.87 20 0.50 0.65 ++++++++++++++++*+++ peak 2041 Upper QD PHE 50 - QG GLU 53 4.41 20 0.65 0.71 +++++++++++++++++++* peak 4125 Upper H HIS 51 - HD2 HIS 51 4.61 9 0.10 0.22 ++ ++ *+ ++ + peak 320 Upper HB2 HIS 51 - HD2 HIS 51 3.52 11 0.20 0.38 ++ +++ + +* +++ peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.52 9 0.19 0.43 ++ ++ *+ ++ + peak 334 Upper HD2 HIS 51 - HB2 GLU 53 4.71 20 0.36 0.48 ++++++*+++++++++++++ peak 347 Upper HE1 HIS 51 - HB2 GLU 53 4.70 9 0.16 0.29 ++ ++ *+ ++ + peak 259 Upper HE1 HIS 51 - QG GLU 53 4.07 11 0.25 0.40 +* +++ + ++ +++ peak 258 Upper H TYR 52 - QD TYR 52 3.90 20 0.29 0.30 +++++++++++++++++++* peak 62 Upper QD TYR 52 - QG GLU 54 3.49 6 0.18 0.24 ++ + * ++ peak 243 Upper QD TYR 52 - QG2 VAL 419 4.66 15 0.24 0.33 * +++++ + ++++++++ peak 350 Upper QE TYR 52 - HG LEU 396 4.45 16 0.24 0.34 * + ++++++ ++++++++ peak 234 Upper QG GLU 53 - QB ALA 55 3.68 20 0.48 0.50 +++++++*++++++++++++ peak 1710 Upper QB ALA 55 - H GLY 57 4.06 8 0.19 0.22 + + + ++*+ + peak 826 Upper HA THR 56 - QG2 THR 56 2.98 20 0.22 0.22 +++++++++*++++++++++ peak 704 Upper HA THR 56 - H GLY 57 3.21 20 0.22 0.22 +++++++*++++++++++++ peak 819 Upper HB THR 56 - HG3 GLU 60 4.55 20 0.54 0.58 +++*++++++++++++++++ peak 2105 Upper QG2 THR 56 - QE2 GLN 64 3.69 6 0.11 0.47 ++ * + + + peak 1772 Upper H GLY 57 - QG GLU 60 4.89 20 0.26 0.29 *+++++++++++++++++++ peak 824 Upper H GLN 59 - QQD LEU 62 4.32 20 0.36 0.44 +++++++++*++++++++++ peak 2305 Upper HA GLN 59 - HB3 LEU 62 4.21 9 0.20 0.24 + * +++ + +++ peak 1873 Upper H GLU 60 - QG GLU 60 3.49 20 0.45 0.46 ++++++++++++++++++*+ peak 860 Upper H GLU 60 - HG2 GLU 60 4.26 8 0.20 0.22 ++ + + + + + * peak 860 Upper H GLU 60 - QB ALA 63 4.69 18 0.24 0.31 ++++*+++++ +++ +++++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.54 20 0.26 0.28 +++++++++++*++++++++ peak 2227 Upper HA GLU 60 - H GLN 64 4.40 13 0.27 0.44 +++++++*++ + + + peak 2247 Upper QB GLU 60 - QE2 GLN 64 3.68 9 0.15 0.26 + +++ *+ ++ + peak 915 Upper HG2 GLU 60 - H GLN 64 5.42 14 0.21 0.26 + ++++*++ ++ ++++ peak 2244 Upper HA ALA 61 - HB3 GLN 64 4.39 20 0.35 0.45 ++++++++*+++++++++++ peak 4210 Upper HA ALA 61 - HE22 GLN 64 4.62 12 0.14 0.28 + + *++++ ++ ++ + peak 1407 Upper HA LEU 62 - QD2 LEU 65 4.31 20 0.36 0.42 +++++++++++++++*++++ peak 2369 Upper QD1 LEU 62 - H LEU 389 4.53 20 0.70 0.76 +++++*++++++++++++++ peak 8308 Upper HA ALA 63 - H GLU 67 3.91 20 0.56 0.64 ++++++++++++++++++*+ peak 214 Upper QB ALA 63 - HE22 GLN 64 5.09 9 0.11 0.27 + +*+ ++ ++ + peak 926 Upper H GLN 64 - HG2 GLN 64 3.71 8 0.09 0.25 +++ + + + + * peak 2339 Upper HA GLN 64 - HE22 GLN 64 5.21 13 0.20 0.43 *++ + ++++++ ++ + peak 394 Upper HA GLN 64 - HG3 GLU 67 4.62 8 0.19 0.26 + * ++ ++ + + peak 2453 Upper HB3 GLN 64 - H LEU 65 3.82 7 0.12 0.28 + + + + ++ * peak 4218 Upper QG GLN 64 - H LEU 65 4.06 8 0.13 0.38 +++ + + + + * peak 2352 Upper HG2 GLN 64 - H LEU 65 4.69 8 0.17 0.50 +*+ + + + + + peak 939 Upper QG GLN 64 - QQD LEU 68 4.44 7 0.12 0.35 + *+ ++ ++ peak 2497 Upper QQD LEU 65 - HZ PHE 392 4.53 16 0.24 0.37 * + ++++++ +++++++ + peak 8408 Upper H ARG 66 - QD ARG 66 4.05 14 0.18 0.27 *+ + ++++ + + +++++ peak 940 Upper H GLU 67 - HG3 GLU 67 4.30 10 0.14 0.29 ++ +++* +++ + peak 2468 Upper H GLU 67 - QQD LEU 68 4.23 19 0.29 0.33 +++++++*+++++++++++ peak 1410 Upper H GLU 67 - QD1 LEU 68 4.80 11 0.22 0.33 +++ + ++ ++ + +* peak 1410 Upper H GLU 67 - QD2 LEU 68 4.80 16 0.33 0.47 + +++++++*+++++ ++ peak 956 Upper H GLU 67 - H ARG 70 4.52 18 0.23 0.29 +++++++ +++++++ +++* peak 195 Upper HA GLU 67 - HD3 ARG 70 4.82 6 0.15 0.31 ++ + + + * peak 2591 Upper QQD LEU 68 - H CYS 69 3.67 6 0.20 0.22 + + + * + + peak 2535 Upper QD2 LEU 68 - H CYS 69 4.25 19 0.34 0.39 +++++++++*+++++++++ peak 2535 Upper H ARG 70 - HG3 ARG 70 4.23 19 0.38 0.43 +++++++++++++++*+++ peak 1412 Upper QB ARG 70 - H ARG 74 4.23 17 0.26 0.40 ++++++++ ++++ +*+++ peak 995 Upper QG ARG 70 - H ARG 74 3.39 9 0.17 0.29 ++ + +++ ++ * peak 997 Upper HD2 ARG 70 - H ARG 74 5.50 10 0.17 0.28 +++ ++ * +++ + peak 2606 Upper HA GLN 71 - HE22 GLN 71 5.18 9 0.32 0.63 ++ + *+ + +++ peak 1377 Upper HG2 GLN 71 - H TRP 72 4.88 7 0.11 0.36 ++ + ++ *+ peak 2622 Upper HE3 TRP 72 - QD1 LEU 387 4.42 8 0.13 0.35 ++ + ++ * ++ peak 209 Upper HE1 TRP 72 - QD1 LEU 73 5.31 15 0.23 0.35 ++ + ++* + ++++++++ peak 261 Upper QB LEU 73 - QG MET 83 4.74 6 0.10 0.35 + + +++* peak 2961 Upper QQD LEU 73 - QE MET 83 3.11 17 0.29 0.45 + ++ +++++++++++++* peak 4258 Upper H GLU 76 - QE MET 83 4.09 20 0.43 0.50 +++++++++++*++++++++ peak 1012 Upper H GLU 76 - QB LYS 380 4.00 16 0.41 0.73 ++*++++ ++++++ ++ + peak 1014 Upper QG1 VAL 77 - H ARG 78 3.61 9 0.19 0.25 + + + *+ + ++ + peak 1027 Upper H ARG 78 - QE MET 83 3.76 10 0.20 0.45 + ++ + ++++*+ peak 1647 Upper QB ARG 78 - QG MET 83 3.91 6 0.09 0.35 + + *+++ peak 2946 Upper HA LYS 80 - QD LYS 80 3.88 8 0.16 0.33 + *+ + ++ ++ peak 284 Upper HA LYS 80 - HB2 MET 83 4.76 6 0.09 0.37 + + *+++ peak 2991 Upper H GLU 81 - QE MET 83 4.93 8 0.16 0.35 + ++*+ + + + peak 1649 Upper HA GLU 81 - QB LEU 84 3.38 8 0.13 0.42 + + +++ + *+ peak 4323 Upper HA MET 83 - QE MET 83 3.65 13 0.25 0.43 ++ *+++ ++ + ++ ++ peak 4334 Upper HA MET 83 - QD2 LEU 86 4.27 20 0.48 0.73 +++++++++++++++++++* peak 2975 Upper HA MET 83 - QD1 LEU 373 4.84 14 0.29 0.55 +++ +++ ++++ ++*+ peak 4113 Upper HA MET 83 - QQD LEU 373 3.95 16 0.43 0.63 + +++ +++++ ++++*++ peak 2973 Upper QE MET 83 - HA LYS 380 3.28 7 0.18 0.35 *+ + + ++ + peak 8127 Upper HA LEU 84 - QD1 LEU 87 4.27 18 0.61 0.84 +++++++ ++++++++*+ + peak 3123 Upper QB LEU 84 - H ARG 370 4.76 7 0.16 0.27 * + +++ + + peak 8249 Upper QB LEU 84 - QD1 LEU 373 4.59 6 0.11 0.51 + + + * ++ peak 2939 Upper QQD LEU 84 - HA PRO 375 3.56 18 0.34 0.72 ++++++*+++ ++++++++ peak 8351 Upper HA GLU 85 - QG1 VAL 88 3.94 7 0.19 0.30 * + + + + + + peak 3032 Upper H LEU 86 - HB2 LEU 87 5.21 6 0.19 0.58 + + * + ++ peak 3105 Upper HA LEU 86 - H GLU 90 4.58 6 0.14 0.25 + + ++* + peak 3087 Upper H LEU 87 - HG LEU 87 3.24 18 0.73 1.03 *++++++ ++++++++++ + peak 1109 Upper H LEU 87 - QD1 LEU 87 3.77 20 0.41 0.46 +++++*++++++++++++++ peak 1104 Upper H LEU 87 - QD2 LEU 87 3.77 17 0.35 0.49 *++++++ ++++++++++ peak 3091 Upper QD1 LEU 87 - QD2 LEU 373 3.95 6 0.25 0.65 + + + * ++ peak 3133 Upper QD2 LEU 87 - QD1 LEU 387 3.59 9 0.27 0.69 + + + ++ + + *+ peak 8416 Upper QQD LEU 89 - QG PRO 112 3.44 20 0.43 0.59 ++++++++++++++++++*+ peak 4472 Upper QB GLU 90 - HH2 TRP 372 5.20 20 0.31 0.43 +*++++++++++++++++++ peak 3205 Upper H PHE 92 - QB PRO 112 4.43 17 0.24 0.36 +++++ +++*+ ++++++ + peak 1166 Upper QE PHE 92 - QB ALA 95 4.44 11 0.22 0.32 ++ +* ++ ++++ + peak 160 Upper QE PHE 92 - QQG VAL 104 3.82 16 0.26 0.36 +++++++ ++ *+++ + ++ peak 348 Upper QE PHE 92 - QQD LEU 365 3.52 20 0.30 0.61 +++++*++++++++++++++ peak 164 Upper HZ PHE 92 - QB ALA 361 4.38 9 0.19 0.25 ++++ +*++ + peak 171 Upper H LEU 93 - HG LEU 93 3.90 8 0.15 0.41 ++ + + + *++ peak 3285 Upper QQD LEU 93 - QG GLN 101 3.57 7 0.14 0.27 ++ + + * ++ peak 3273 Upper QD1 LEU 93 - H ALA 115 5.27 12 0.18 0.36 +* ++ +++ +++ ++ peak 3299 Upper QD2 LEU 93 - H ALA 115 5.27 8 0.12 0.35 ++ + + + *++ peak 3293 Upper QB ALA 95 - QE TYR 352 4.62 7 0.17 0.27 *+ +++++ peak 8176 Upper H LEU 96 - QG2 ILE 100 4.86 20 0.42 0.48 +++++++++*++++++++++ peak 1673 Upper HG LEU 96 - QG1 VAL 119 4.01 6 0.11 0.27 +* + + + + peak 3952 Upper QD2 LEU 96 - HB3 GLN 101 5.50 20 0.28 0.30 *+++++++++++++++++++ peak 4418 Upper HD3 PRO 97 - QG2 ILE 100 3.85 20 0.28 0.30 +++*++++++++++++++++ peak 4395 Upper HA PRO 98 - HB2 GLN 101 4.06 18 0.26 0.30 +++++++ ++++*++ ++++ peak 4416 Upper QB PRO 98 - QB ALA 102 4.31 19 0.24 0.31 +++ +++++++++++++*++ peak 1796 Upper HA GLU 99 - H ALA 102 3.37 20 0.44 0.48 +++++++++++*++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.11 20 0.34 0.41 +++++++*++++++++++++ peak 232 Upper H GLN 101 - HG2 GLN 101 4.27 19 0.23 0.25 +++++++++ *+++++++++ peak 4109 Upper H GLN 101 - QG GLN 101 3.66 20 0.31 0.32 ++++++++++*+++++++++ peak 4109 Upper HB2 GLN 101 - H ALA 102 3.63 20 0.30 0.33 ++++*+++++++++++++++ peak 1213 Upper HA ARG 103 - QQG VAL 104 4.08 20 0.56 0.58 ++++++++*+++++++++++ peak 3578 Upper QD ARG 103 - H VAL 104 4.48 19 0.22 0.24 +++++++++ +++++*++++ peak 3561 Upper HB VAL 104 - H GLN 105 3.45 20 0.50 0.53 +++++++++++++++++*++ peak 1444 Upper QQG VAL 104 - QG ARG 108 4.05 11 0.25 0.48 ++++ + ++ * + ++ peak 4452 Upper H ARG 108 - QQD LEU 118 5.06 6 0.08 0.31 + * + + + + peak 1251 Upper HA PRO 109 - H GLY 110 3.23 20 0.33 0.33 +++++++*++++++++++++ peak 560 Upper HA PRO 109 - H SER 111 4.08 17 0.25 0.34 *+++++++ + ++++++++ peak 553 Upper QB PRO 109 - QB ALA 115 3.60 17 0.26 0.33 *++++++ ++ ++++++ ++ peak 1683 Upper H GLY 110 - QG GLU 114 4.49 20 0.29 0.33 +++++++++++++++*++++ peak 1253 Upper H SER 111 - H GLU 114 4.14 14 0.21 0.26 ++ ++ + ++*+++++ + peak 563 Upper HG2 GLU 113 - H GLU 114 4.61 19 0.33 0.39 +++ ++++++++++++++*+ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.50 19 0.24 0.28 +++ +++*++++++++++++ peak 502 Upper QB GLU 114 - H ALA 117 4.29 20 0.32 0.45 +++*++++++++++++++++ peak 1292 Upper QG GLU 114 - QQD LEU 118 3.95 6 0.19 0.27 *++ + + + peak 4477 Upper QB ALA 117 - H GLY 121 5.02 7 0.15 0.25 * +++ + + + peak 1320 Upper HA LEU 118 - QQD LEU 118 2.80 15 0.46 0.62 + +*+++ + ++++++++ peak 4488 Upper H LEU 122 - HB3 LEU 122 3.38 6 0.18 0.21 +* + + + + peak 1327 Upper HA LEU 122 - HG LEU 122 3.34 9 0.20 0.29 + +* +++ +++ peak 563 Upper HA LEU 122 - QD1 LEU 122 2.98 19 0.39 0.57 ++*+++++++++ +++++++ peak 565 VdW HE1 PHE 47 - HB3 LEU 65 2.00 9 0.12 0.26 * + + + ++ + ++ VdW HE2 PHE 47 - HB3 LEU 65 2.00 6 0.11 0.25 ++ ++ * + VdW CG HIS 51 - C HIS 51 2.90 11 0.21 0.25 ++ +++ * ++ +++ VdW H GLN 64 - CG GLN 64 2.55 9 0.13 0.22 + + + + +* ++ + VdW O GLN 64 - HG LEU 68 2.30 13 0.20 0.25 + + + +++++ *++++ VdW CG GLU 67 - C GLU 67 2.90 12 0.21 0.24 ++ ++++ ++++ * + VdW HG2 GLU 67 - C GLU 67 2.50 11 0.28 0.52 ++ ++++ +++ * + VdW N MET 83 - HG2 MET 83 2.45 8 0.15 0.27 + + + + ++* + VdW H MET 83 - CG MET 83 2.55 11 0.17 0.31 +* + + ++ + + ++ + VdW H MET 83 - HG2 MET 83 1.95 6 0.18 0.48 + * ++++ VdW CB GLN 101 - HE21 GLN 101 2.55 13 0.18 0.26 +++++ + ++ + +*++ VdW HA ARG 108 - CD PRO 109 2.60 6 0.15 0.26 + * + + + + VdW CB PRO 109 - HB2 GLU 114 2.60 18 0.23 0.28 +++ +++++++++++*++ + VdW HB2 PRO 109 - HB2 GLU 114 2.00 12 0.22 0.29 ++ + + ++++ + *++ VdW CA LEU 122 - CD2 LEU 122 3.00 18 0.22 0.27 ++ +++++++ +*+++++++ VdW SG CYS 369 - C CYS 369 3.10 12 0.20 0.30 +*+ +++ +++ + + + VdW N VAL 377 - CG2 VAL 377 2.85 8 0.11 0.24 + + ++ + * ++ VdW HG2 MET 383 - C MET 383 2.50 6 0.08 0.33 + + * +++ VdW CA LEU 387 - CD1 LEU 387 3.00 20 0.24 0.26 +++++++++++*++++++++ VdW HA LEU 387 - CD1 LEU 387 2.60 15 0.25 0.32 ++++++*+ +++++ ++ VdW HA ARG 408 - CD PRO 409 2.60 7 0.14 0.28 + + + * + + + Angle PHI GLU 81 -73.00 -53.00 6 3.48 8.99 + + +++* Angle PHI GLY 110 58.00 92.00 20 7.09 10.94 +++++++++++++++*++++ Angle PHI ALA 115 -76.00 -56.00 18 5.52 6.42 +++ +++++++++++* +++ Angle PHI GLU 381 -73.00 -53.00 8 4.42 8.91 ++ + + ++ + * 142 violated distance constraints. 4 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.32 +/- 0.10 A (0.20..0.67 A; 20 structures) Average heavy atom RMSD to mean : 0.75 +/- 0.07 A (0.66..0.96 A; 20 structures)