Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.70 81 0.0372 0.67 21 27.0 0.44 16 2.4871 16.67 2 23.26 107 0.0395 0.73 16 24.1 0.33 17 2.4643 16.25 3 23.93 103 0.0391 0.68 19 26.9 0.34 16 2.4677 16.07 4 23.97 90 0.0372 0.73 23 28.0 0.49 16 2.7502 16.15 5 24.59 87 0.0370 0.68 29 29.0 0.50 18 2.8088 15.94 6 24.65 88 0.0390 0.69 23 28.3 0.45 19 2.5566 16.31 7 24.76 89 0.0399 1.14 14 26.6 0.52 17 2.5319 16.11 8 24.76 87 0.0376 0.82 28 30.2 0.45 19 2.6862 16.36 9 24.80 89 0.0383 0.90 24 27.1 0.48 20 2.8590 15.92 10 25.10 101 0.0397 0.74 19 28.6 0.39 19 2.6166 15.97 11 25.80 105 0.0404 0.67 21 28.8 0.36 19 2.5855 16.78 12 25.94 98 0.0385 0.67 26 31.4 0.45 21 2.7211 16.22 13 26.26 102 0.0391 0.73 27 30.1 0.49 21 2.8747 16.47 14 26.35 99 0.0414 1.01 22 27.0 0.33 18 2.5673 16.27 15 26.59 97 0.0393 0.73 26 30.8 0.45 22 2.7693 16.89 16 26.97 86 0.0392 0.95 29 30.7 0.48 17 2.8372 16.79 17 27.03 115 0.0413 0.73 27 29.9 0.39 19 2.5337 16.70 18 27.03 109 0.0419 1.16 19 30.0 0.32 18 2.5589 16.40 19 27.09 103 0.0400 1.16 24 31.4 0.50 20 2.7590 16.07 20 27.33 88 0.0392 0.77 26 32.0 0.59 22 2.6081 16.67 Ave 25.45 96 0.0392 0.82 23 28.9 0.44 19 2.6522 16.35 +/- 1.35 9 0.0014 0.17 4 2.0 0.07 2 0.1322 0.30 Min 22.70 81 0.0370 0.67 14 24.1 0.32 16 2.4643 15.92 Max 27.33 115 0.0419 1.16 29 32.0 0.59 22 2.8747 16.89 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 16 0.20 0.27 +++ +++++ +++++*++ peak 736 Upper HB3 PHE 47 - QD2 LEU 68 5.24 9 0.17 0.47 + ++++ ++ * + peak 2508 Upper QD PHE 47 - H ARG 70 4.91 14 0.24 0.35 + ++*+ + +++ +++++ peak 97 Upper QE PHE 47 - HG LEU 68 5.50 11 0.19 0.35 + + ++* +++ ++ + peak 2527 Upper QE PHE 50 - QD TYR 52 3.63 14 0.24 0.38 ++++ ++*+++++ ++ peak 60 Upper QE PHE 50 - H LEU 62 4.88 6 0.16 0.34 * + + + ++ peak 78 Upper QD TYR 52 - QB PRO 58 3.68 20 0.34 0.46 +++++++++++*++++++++ peak 245 Upper QE TYR 52 - QB ALA 61 3.54 12 0.21 0.42 * + + + + ++ +++++ peak 1664 Upper HA THR 56 - HB THR 56 2.40 10 0.21 0.32 ++++ ++ + * ++ peak 110 Upper H GLY 57 - H GLU 60 5.28 9 0.20 0.30 +++ ++ + * ++ peak 398 Upper H GLY 57 - QG GLU 60 4.87 17 0.24 0.33 +++ +*++++++ + +++++ peak 824 Upper QB GLN 59 - H LEU 62 4.22 20 0.46 0.57 *+++++++++++++++++++ peak 881 Upper H GLU 60 - QB ALA 63 4.66 10 0.16 0.28 ++++ ++ * + ++ peak 863 Upper H LEU 62 - HG LEU 62 3.31 16 0.45 0.60 + + ++++ +++++ *++++ peak 884 Upper QB ALA 63 - H LEU 65 4.20 6 0.16 0.24 + + * + + + peak 1698 Upper QQD LEU 65 - H LEU 68 4.58 18 0.22 0.34 ++++*+++++++++ ++++ peak 979 Upper H TRP 72 - HA ARG 74 4.99 18 0.50 1.16 ++++++++++++ +++ *++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.56 0.62 ++++++++++++++++*+++ peak 212 Upper H ARG 74 - QQD LEU 84 4.40 12 0.30 0.72 ++ + + ++++++*+ peak 3026 Upper H VAL 77 - QG1 VAL 77 3.25 7 0.12 0.52 +++ + +* + peak 1028 Upper HA MET 83 - QE MET 83 3.74 7 0.15 0.36 ++ ++ + *+ peak 1640 Upper H LEU 84 - HG LEU 84 3.74 6 0.11 0.29 + + + + + * peak 3022 Upper HA LEU 84 - HG LEU 84 3.46 9 0.12 0.27 + +++ + * +++ peak 317 Upper QB LEU 84 - H LEU 86 4.06 20 0.36 0.44 +++++++++++++*++++++ peak 3009 Upper QB LEU 84 - H LEU 87 4.55 10 0.21 0.38 ++ ++ + ++++* peak 3011 Upper H GLU 85 - HB VAL 88 3.32 20 0.50 0.65 ++++++++++*+++++++++ peak 1084 Upper H LEU 86 - HB VAL 88 3.96 13 0.24 0.37 ++++ +++ +* + ++ + peak 1092 Upper QQD LEU 87 - H LEU 89 3.87 13 0.22 0.35 +++* +++ ++ + ++ + peak 1132 Upper H GLU 90 - QD PRO 112 4.99 13 0.22 0.31 ++*++ ++ + + ++++ peak 411 Upper HA LEU 93 - QB ALA 95 4.52 20 0.37 0.42 +*++++++++++++++++++ peak 3274 Upper QQD LEU 96 - H GLN 105 4.90 11 0.20 0.30 + *++ + +++ ++ + peak 1220 Upper QD2 LEU 96 - HB3 GLN 101 5.50 13 0.21 0.24 ++ ++ * +++++++ + peak 4064 Upper QB PRO 97 - QD1 ILE 100 4.29 8 0.12 0.34 ++ + ++ ++* peak 3396 Upper QD PRO 97 - H ILE 100 3.39 20 0.32 0.35 ++++++*+++++++++++++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.66 0.68 +*++++++++++++++++++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.42 0.47 +++++++*++++++++++++ peak 469 Upper H GLN 101 - QG GLN 101 3.67 20 0.28 0.29 ++++++++++++++++++*+ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.27 20 0.24 0.26 +++++++*++++++++++++ peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 11 0.21 0.35 ++++ +++ + *++ peak 3938 Upper H GLN 105 - QG GLN 105 3.51 12 0.19 0.38 +* + + + +++++ + + peak 1215 Upper HA GLU 113 - H ALA 115 4.27 20 0.40 0.45 ++++++++++++++++*+++ peak 567 Upper HA GLU 113 - QB ALA 117 4.46 20 0.43 0.53 ++++++++++++++++++*+ peak 1696 Upper HA GLU 114 - H ALA 116 3.79 20 0.38 0.44 ++++++++++++++++++*+ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.31 0.44 ++++*+++++++++++++++ peak 1292 Upper H ALA 115 - QD2 LEU 118 4.29 17 0.22 0.35 ++++*+++ ++++++++ + peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.53 0.57 ++++*+++++++++++++++ peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.34 0.41 ++++++++++++++++*+++ peak 974 Upper HA ALA 116 - QG1 VAL 119 4.19 13 0.19 0.32 +++ ++* ++ +++ ++ peak 3959 Upper H ALA 117 - QB ASP 120 4.80 11 0.19 0.25 +++ +* + +++ ++ peak 1289 Upper QQD LEU 118 - H GLY 121 4.36 20 0.54 0.60 *+++++++++++++++++++ peak 1322 Upper H LEU 122 - HB3 LEU 122 3.37 18 0.24 0.29 +++++++*+++++++++ + peak 1327 Upper HA ARG 123 - HG2 ARG 123 3.53 13 0.23 0.35 ++ ++++ ++++*+ + peak 1231 Upper H GLU 341 - HB2 GLU 341 3.33 13 0.17 0.26 ++*++ + ++ ++++ + peak 10736 Upper HB3 PHE 347 - QD2 LEU 368 5.24 15 0.32 0.51 *+++ ++ ++++ + ++++ peak 12508 Upper QD PHE 347 - H ARG 370 4.91 17 0.28 0.50 ++++ +++++++*+ ++++ peak 10097 Upper QE PHE 350 - QD TYR 352 3.63 14 0.24 0.38 +*+ +++++++ + +++ peak 10060 Upper QE PHE 350 - H LEU 362 4.88 13 0.20 0.37 + + +++ + ++*+++ + peak 10078 Upper QD TYR 352 - QB PRO 358 3.68 20 0.35 0.45 ++*+++++++++++++++++ peak 10245 Upper QE TYR 352 - QB ALA 361 3.54 14 0.24 0.42 + + +++++++++* ++ peak 11664 Upper HA THR 356 - HB THR 356 2.40 11 0.22 0.37 * ++ + +++++++ peak 10110 Upper H GLY 357 - H GLU 360 5.28 9 0.19 0.29 + ++ + ++ +*+ peak 10398 Upper H GLY 357 - QG GLU 360 4.87 17 0.24 0.42 +*+++++++ ++++++ + + peak 10824 Upper QB GLN 359 - H LEU 362 4.22 20 0.48 0.56 +++++++++++++++*++++ peak 10881 Upper H GLU 360 - QB ALA 363 4.66 9 0.18 0.29 * + +++++++ peak 10863 Upper H LEU 362 - HG LEU 362 3.31 18 0.48 0.66 +*+ ++++++++++++ +++ peak 10884 Upper QB ALA 363 - H LEU 365 4.20 7 0.16 0.25 *+ + ++ + + peak 11698 Upper QQD LEU 365 - H LEU 368 4.58 13 0.17 0.25 ++* +++++++ + ++ peak 10979 Upper H LEU 368 - QD1 LEU 368 3.92 6 0.15 0.25 *+ + + + + peak 10971 Upper H TRP 372 - HA ARG 374 4.99 18 0.39 0.90 ++++++++*++++ ++ +++ peak 12671 Upper QB TRP 372 - HZ3 TRP 372 4.12 20 0.56 0.62 +++++++++++++++*++++ peak 10212 Upper H ARG 374 - QQD LEU 384 4.40 10 0.28 0.77 ++ + ++ + ++* + peak 13026 Upper H SER 379 - H GLN 382 4.18 7 0.12 0.35 + * +++ + + peak 10340 Upper H MET 383 - QE MET 383 3.48 6 0.14 0.60 + * + + ++ peak 11070 Upper H LEU 384 - HG LEU 384 3.74 6 0.12 0.30 + + ++ +* peak 13022 Upper HA LEU 384 - HG LEU 384 3.46 8 0.10 0.25 * + +++ + ++ peak 10317 Upper QB LEU 384 - H LEU 386 4.06 20 0.35 0.43 +++++++++++++++++*++ peak 13009 Upper QB LEU 384 - H LEU 387 4.55 11 0.24 0.41 + ++++++ *+ + + peak 13011 Upper H GLU 385 - HB VAL 388 3.32 20 0.51 0.56 +++++++++++++*++++++ peak 11084 Upper H LEU 386 - HB VAL 388 3.96 13 0.23 0.30 +* + ++++++ ++++ peak 11092 Upper QQD LEU 387 - H LEU 389 3.87 12 0.20 0.35 ++ + +++ +* ++++ peak 11132 Upper H GLU 390 - QD PRO 412 4.99 11 0.23 0.37 + ++ + +* ++ +++ peak 10411 Upper HA LEU 393 - QB ALA 395 4.52 20 0.36 0.39 ++++++*+++++++++++++ peak 13274 Upper QQD LEU 396 - H GLN 405 4.90 11 0.21 0.28 +++ ++ + + ++ *+ peak 11220 Upper QD2 LEU 396 - HB3 GLN 401 5.50 11 0.19 0.24 ++ +++ + ++ +* + peak 14064 Upper QB PRO 397 - QD1 ILE 400 4.29 6 0.09 0.32 ++ * + ++ peak 13396 Upper QD PRO 397 - H ILE 400 3.39 20 0.32 0.35 +++*++++++++++++++++ peak 10240 Upper HD3 PRO 397 - H ILE 400 4.21 20 0.66 0.68 +++++++*++++++++++++ peak 10240 Upper HA PRO 398 - H GLN 401 3.71 20 0.42 0.46 *+++++++++++++++++++ peak 10469 Upper HA GLU 399 - H GLN 401 4.71 8 0.19 0.24 + +* + ++ ++ peak 12032 Upper H GLN 401 - HG2 GLN 401 4.27 20 0.24 0.26 +++++++*++++++++++++ peak 14109 Upper H GLN 401 - QG GLN 401 3.67 20 0.28 0.28 ++++++*+++++++++++++ peak 14109 Upper HA VAL 404 - QD2 LEU 418 4.16 10 0.21 0.32 *+ +++++ ++ + peak 13938 Upper H GLN 405 - QG GLN 405 3.51 12 0.16 0.25 ++*++ + + ++ ++ + peak 11215 Upper HA GLU 413 - H ALA 415 4.27 20 0.38 0.41 +++++++++++++++++*++ peak 10567 Upper HA GLU 413 - QB ALA 417 4.46 20 0.44 0.50 ++++++++*+++++++++++ peak 11696 Upper HA GLU 414 - H ALA 416 3.79 20 0.38 0.39 +++++++++++*++++++++ peak 13874 Upper QB GLU 414 - H ALA 417 4.27 20 0.31 0.38 ++++++++*+++++++++++ peak 11292 Upper H ALA 415 - QD2 LEU 418 4.29 18 0.22 0.31 ++++++++*++ ++++++ + peak 13917 Upper QB ALA 415 - H ALA 417 3.90 20 0.53 0.55 ++++++++*+++++++++++ peak 11295 Upper H ALA 416 - HG LEU 418 3.97 20 0.33 0.35 +++++++++++++*++++++ peak 10974 Upper HA ALA 416 - QG1 VAL 419 4.19 12 0.17 0.30 ++ +++ ++* +++ + peak 13959 Upper H ALA 417 - QB ASP 420 4.80 11 0.20 0.24 ++ +++ +++ +* + peak 11289 Upper QQD LEU 418 - H GLY 421 4.36 20 0.54 0.59 +++++*++++++++++++++ peak 11322 Upper HA ASP 420 - QB ARG 423 4.36 6 0.16 0.25 + + + ++ * peak 14031 Upper H LEU 422 - HB3 LEU 422 3.37 19 0.25 0.28 +++++++++++ ++++*+++ peak 11327 Upper HA ARG 423 - HG2 ARG 423 3.53 10 0.20 0.34 +++ ++ + + * ++ peak 11231 VdW CG GLU 67 - C GLU 67 2.90 17 0.21 0.22 *+++++ +++++++++++ VdW CG TRP 72 - C TRP 72 2.90 20 0.23 0.24 ++++++++++++*+++++++ VdW HA ARG 74 - CD PRO 75 2.60 9 0.14 0.31 + ++ + ++ *+ + VdW CG1 VAL 77 - C VAL 77 2.90 6 0.08 0.28 +*+ + + + VdW O LEU 84 - N VAL 88 2.75 6 0.18 0.29 + * + +++ VdW O LEU 84 - H VAL 88 1.80 6 0.16 0.25 + * + +++ VdW CD2 LEU 87 - C LEU 87 3.10 7 0.14 0.45 + + ++ *+ + VdW CG1 VAL 88 - C VAL 88 2.90 20 0.30 0.33 ++++++++*+++++++++++ VdW O PRO 97 - CB GLN 101 2.90 20 0.29 0.30 ++*+++++++++++++++++ VdW CG GLU 367 - C GLU 367 2.90 16 0.20 0.22 ++++++++++++ *++ + VdW C ARG 370 - H TRP 372 2.45 6 0.13 0.28 + ++ + +* VdW CG TRP 372 - C TRP 372 2.90 20 0.24 0.25 ++++++++++++++*+++++ VdW N ARG 374 - HD2 PRO 375 2.45 6 0.11 0.40 + *+ ++ + VdW HA ARG 374 - CD PRO 375 2.60 12 0.17 0.30 +++++ * +++ +++ VdW O LEU 384 - CD1 LEU 387 2.90 6 0.07 0.25 + + + + * + VdW O LEU 384 - N VAL 388 2.75 8 0.19 0.32 + ++ + *+ + + VdW O LEU 384 - H VAL 388 1.80 7 0.18 0.30 + + + *+ + + VdW CD2 LEU 387 - C LEU 387 3.10 8 0.17 0.45 + ++* + + + + VdW CG1 VAL 388 - C VAL 388 2.90 20 0.29 0.33 ++++++++*+++++++++++ VdW O PRO 397 - CB GLN 401 2.90 20 0.28 0.31 ++++++++++++++++++*+ Angle PSI GLN 71 -47.00 -17.00 7 4.99 11.67 + ++ + + +* Angle PSI SER 79 155.00 175.00 6 3.90 10.22 + +* ++ + Angle PHI GLU 85 -75.00 -55.00 19 7.16 9.09 +++++++*++ +++++++++ Angle PSI GLU 85 -54.00 -34.00 11 5.84 8.57 + * + + ++ +++++ Angle PSI LEU 86 -51.00 -31.00 17 6.53 10.34 +++ *++ ++ +++++++++ Angle PHI LEU 87 -77.00 -57.00 20 8.18 15.20 ++++++++*+++++++++++ Angle PSI LEU 87 -51.00 -31.00 9 6.57 15.59 + ++ ++* ++ + Angle PSI PRO 97 132.20 154.90 20 16.19 16.89 ++++++++++++++*+++++ Angle PSI PRO 98 -46.00 -28.00 20 7.75 8.47 +*++++++++++++++++++ Angle PHI GLU 99 -76.00 -56.00 20 10.38 11.69 ++*+++++++++++++++++ Angle PHI ILE 100 -73.00 -53.00 19 5.93 6.82 ++++*+ +++++++++++++ Angle PSI GLN 371 -47.00 -17.00 6 4.12 11.19 + +* + ++ Angle PHI GLU 376 -78.00 -58.00 8 4.03 6.51 + + ++ *+ ++ Angle PSI SER 379 155.00 175.00 6 3.34 8.98 + * ++ + + Angle PHI GLU 385 -75.00 -55.00 20 7.11 7.84 +++*++++++++++++++++ Angle PSI GLU 385 -54.00 -34.00 13 6.30 8.91 + +++++ +++++* + Angle PSI LEU 386 -51.00 -31.00 18 6.87 9.82 ++ ++++++++++ *+++++ Angle PHI LEU 387 -77.00 -57.00 20 7.64 13.44 +++*++++++++++++++++ Angle PSI LEU 387 -51.00 -31.00 9 6.08 15.93 + +*+ + + + ++ Angle PSI PRO 397 132.20 154.90 20 16.15 16.70 ++++++++++++++++*+++ Angle PSI PRO 398 -46.00 -28.00 20 8.01 9.20 ++++++++++++++++++*+ Angle PHI GLU 399 -76.00 -56.00 20 10.43 11.58 ++++++++++++++*+++++ Angle PHI ILE 400 -73.00 -53.00 18 5.97 7.08 ++++ ++++++++++ ++*+ 106 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 5.34 +/- 1.48 A (3.46..8.59 A; 20 structures) Average heavy atom RMSD to mean : 5.90 +/- 1.58 A (3.90..9.39 A; 20 structures)