Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.24 86 0.0218 0.82 10 27.5 0.42 10 2.1796 14.42 2 12.54 91 0.0228 0.51 14 28.3 0.26 8 2.1170 14.50 3 12.55 84 0.0222 0.59 11 29.0 0.29 12 2.1558 14.09 4 13.22 100 0.0247 0.91 10 27.4 0.25 11 2.0402 14.92 5 13.32 91 0.0238 0.81 9 28.6 0.33 13 2.1844 14.39 6 13.35 86 0.0240 0.90 12 27.9 0.33 12 2.2158 14.91 7 14.47 94 0.0237 0.89 11 30.6 0.42 13 2.3189 15.24 8 14.63 91 0.0265 0.90 13 28.6 0.35 11 2.2576 14.52 9 14.67 100 0.0240 0.73 19 31.5 0.32 10 2.2872 14.68 10 14.73 92 0.0259 0.90 13 28.1 0.34 12 2.3729 14.69 11 15.47 93 0.0269 0.92 15 29.0 0.35 10 2.2098 14.96 12 15.49 88 0.0272 0.93 12 28.4 0.34 14 2.3848 14.35 13 15.51 109 0.0270 0.94 18 29.3 0.37 10 2.1489 14.71 14 15.76 101 0.0262 0.93 14 30.7 0.33 17 2.6165 13.89 15 15.92 99 0.0249 0.73 18 32.2 0.44 14 2.4024 14.88 16 16.28 102 0.0276 0.92 12 30.8 0.37 13 2.3197 14.43 17 16.46 85 0.0256 0.93 16 32.8 0.35 18 2.6601 14.58 18 17.02 97 0.0288 0.99 14 31.3 0.33 9 2.1518 13.84 19 17.79 99 0.0273 0.82 18 34.0 0.36 14 2.5965 15.01 20 17.83 108 0.0260 0.72 15 37.1 0.35 21 2.7325 15.34 Ave 14.96 95 0.0253 0.84 14 30.2 0.35 13 2.3176 14.62 +/- 1.65 7 0.0019 0.12 3 2.4 0.05 3 0.1916 0.39 Min 12.24 84 0.0218 0.51 9 27.4 0.25 8 2.0402 13.84 Max 17.83 109 0.0288 0.99 19 37.1 0.44 21 2.7325 15.34 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASP 37 - HD3 PRO 40 5.50 6 0.07 0.19 + + + ++* peak 1550 Upper HA ALA 43 - QD2 LEU 68 4.29 6 0.08 0.14 ++ + + + * peak 1582 Upper H ARG 44 - HD2 ARG 44 5.50 20 0.32 0.43 ++++++++++++++++*+++ peak 705 Upper HA ARG 44 - HD1 TRP 72 5.50 8 0.08 0.19 * ++ ++ + ++ peak 1842 Upper HD3 ARG 44 - HH2 TRP 72 4.23 9 0.11 0.19 + * +++ +++ + peak 200 Upper H ARG 46 - QD2 LEU 68 5.30 10 0.08 0.17 ++ ++ ++ + + + * peak 2532 Upper H PHE 47 - QD1 LEU 68 4.95 8 0.05 0.15 + ++ *+ + + + peak 2512 Upper QD PHE 47 - H ARG 70 5.50 9 0.12 0.68 * + + + ++++ + peak 97 Upper QE PHE 47 - HG LEU 65 3.76 10 0.16 0.41 +* + ++ ++++ + peak 317 Upper HZ PHE 47 - QD1 LEU 65 5.45 10 0.11 0.31 +++ *+ ++ + ++ peak 292 Upper HZ PHE 47 - HG LEU 87 4.76 7 0.08 0.19 * ++ + + + + peak 296 Upper H GLN 59 - HB2 LEU 62 5.50 16 0.18 0.31 + +++++*+ ++ +++ +++ peak 2295 Upper H GLN 59 - QD1 LEU 62 4.64 8 0.07 0.18 * + +++ + + + peak 2305 Upper H LEU 62 - HG LEU 65 5.50 10 0.11 0.31 +++ *+ ++ + ++ peak 2392 Upper H LEU 62 - QG1 VAL 88 5.50 11 0.16 0.36 ++ ++ ++ + + +*+ peak 886 Upper HG LEU 62 - H ALA 63 4.90 10 0.08 0.19 ++++ + + + + * + peak 2299 Upper HG LEU 62 - H GLU 113 5.50 9 0.20 0.49 + + *++ + + ++ peak 1270 Upper QD1 LEU 62 - H LEU 65 5.50 11 0.42 0.99 ++++ +++ + + *+ peak 2306 Upper QD1 LEU 62 - HG2 PRO 112 5.50 11 0.19 0.37 ++++ +* + + + + + peak 3750 Upper QD2 LEU 62 - H GLN 91 5.50 9 0.10 0.25 +++ ++ * +++ peak 2312 Upper QD2 LEU 62 - HA GLU 113 4.24 8 0.06 0.17 +*++ + + + + peak 3836 Upper QD2 LEU 62 - H ALA 115 5.50 6 0.07 0.29 + + + * + + peak 2312 Upper H GLN 64 - HE22 GLN 64 5.50 17 0.14 0.22 ++++ +++ +*+ +++++++ peak 388 Upper H GLN 64 - HG LEU 65 5.50 10 0.25 0.61 +++ ++ *+ + ++ peak 2392 Upper H GLN 64 - QD2 LEU 65 5.50 10 0.15 0.41 ++ + ++ +*++ + peak 2407 Upper H GLN 64 - QD1 LEU 68 5.50 11 0.08 0.18 + ++ ++ ++ + + +* peak 2513 Upper HG2 GLN 64 - QD1 LEU 68 5.50 11 0.10 0.24 *+ ++ ++ ++ + ++ peak 2497 Upper QD1 LEU 65 - H GLU 67 5.50 10 0.15 0.43 ++ + ++ ++++ * peak 957 Upper HA ARG 66 - HA CYS 69 5.50 15 0.23 0.45 ++ ++ ++++ ++*+ +++ peak 184 Upper H GLU 67 - HG LEU 68 5.50 8 0.22 0.64 + ++ +* + + + peak 2527 Upper H GLU 67 - QD2 LEU 68 4.55 13 0.25 0.47 ++ ++ *++ ++ + + ++ peak 956 Upper HA GLU 67 - HD3 ARG 70 5.50 10 0.10 0.21 + ++ +++ + ++ * peak 2591 Upper QB GLU 67 - QD2 LEU 68 4.06 6 0.06 0.24 * + ++ ++ peak 2463 Upper QD1 LEU 68 - HG2 GLN 71 5.50 16 0.21 0.45 ++*++ ++++ ++ +++ ++ peak 2497 Upper HB3 CYS 69 - HB3 LEU 73 4.87 19 0.31 0.63 +++++++++++*+++++++ peak 2562 Upper H ARG 70 - HE3 TRP 72 5.50 7 0.07 0.24 *+ ++ + + + peak 136 Upper HG3 ARG 70 - H ARG 74 5.50 18 0.16 0.26 + + +++++++++*++++++ peak 2604 Upper HD2 ARG 70 - H ARG 74 5.50 8 0.09 0.16 +* ++ + ++ + peak 2606 Upper HD3 ARG 70 - QD1 LEU 84 5.50 15 0.13 0.21 ++ ++++*++++++++ peak 2567 Upper HZ2 TRP 72 - HG LEU 87 4.42 17 0.17 0.39 ++ +* +++++++++++++ peak 190 Upper HB3 LEU 73 - HG3 MET 83 5.50 15 0.13 0.21 +++ *+ + +++++++ ++ peak 1898 Upper QD2 LEU 73 - HB3 LEU 86 4.58 9 0.10 0.25 ++ ++ +++ +* peak 3065 Upper H GLU 76 - QG1 VAL 77 5.50 9 0.07 0.17 + ++ +++ +*+ peak 2770 Upper H GLU 76 - QG2 VAL 77 4.24 9 0.08 0.21 + ++ ++* +++ peak 1741 Upper QB GLU 76 - QG1 VAL 77 4.70 9 0.13 0.29 + ++ *++ +++ peak 3146 Upper HG2 GLU 76 - QG2 VAL 77 4.35 9 0.08 0.20 + ++ +++ *++ peak 2754 Upper HG3 GLU 76 - QG1 VAL 77 3.77 9 0.14 0.32 + ++ ++* +++ peak 2753 Upper HA LEU 84 - HG LEU 87 5.10 8 0.07 0.26 ++* ++ + + + peak 3128 Upper QB LEU 84 - HA VAL 88 5.50 6 0.07 0.19 + ++ ++ * peak 3138 Upper H LEU 86 - HG LEU 86 4.18 11 0.09 0.19 +++ +++ *++ ++ peak 3075 Upper H LEU 86 - QD2 LEU 87 5.13 16 0.18 0.31 ++++++ +++++* + +++ peak 1097 Upper H LEU 87 - QG1 VAL 88 5.50 9 0.08 0.23 +++ ++ + + * + peak 1105 Upper H GLU 90 - HD3 PRO 112 5.50 9 0.10 0.17 + * + ++ ++ ++ peak 411 Upper QD1 LEU 96 - HG13 ILE 100 5.50 15 0.12 0.15 +++++++++ +++*++ peak 3470 Upper QD1 LEU 96 - H GLN 105 5.50 6 0.09 0.14 + ++ + * + peak 3359 Upper QD2 LEU 96 - H VAL 119 5.50 13 0.12 0.19 + ++++*++++ + ++ peak 3351 Upper HD3 PRO 97 - QD1 ILE 100 4.23 6 0.07 0.13 + + +* + + peak 2728 Upper HB3 PRO 109 - HB2 SER 111 5.00 7 0.07 0.27 + +* + + ++ peak 3740 Upper H GLY 110 - HG2 GLU 114 5.50 6 0.08 0.22 +* + + ++ peak 3871 Upper QG2 VAL 119 - QB ARG 123 4.67 6 0.07 0.25 * + + + + + peak 3955 Upper HG2 ARG 123 - H ARG 124 4.27 7 0.08 0.30 + *+++ ++ peak 1338 Upper HA ALA 343 - QD2 LEU 368 4.29 10 0.10 0.17 + * +++++++ + peak 1582 Upper H ARG 344 - HD2 ARG 344 5.50 20 0.33 0.43 ++++++*+++++++++++++ peak 705 Upper HA ARG 344 - H TRP 372 5.50 6 0.07 0.17 + + + + + * peak 1843 Upper HA ARG 344 - HD1 TRP 372 5.50 10 0.08 0.16 + + ++ + + +*+ + peak 1842 Upper HD3 ARG 344 - HH2 TRP 372 4.23 8 0.10 0.21 ++ + * ++ ++ peak 200 Upper H PHE 347 - QD1 LEU 368 4.95 8 0.07 0.25 ++ + ++ + *+ peak 2512 Upper QD PHE 347 - H ARG 370 5.50 8 0.10 0.59 +++ * + + ++ peak 97 Upper QE PHE 347 - HG LEU 365 3.76 7 0.12 0.50 *++ + + + + peak 317 Upper HZ PHE 347 - QD1 LEU 365 5.45 13 0.15 0.35 + + ++ + ++++*+ ++ peak 292 Upper HZ PHE 347 - HG LEU 387 4.76 8 0.07 0.17 ++ + + + +* + peak 296 Upper HB2 PRO 358 - H VAL 419 5.50 6 0.06 0.18 + + + + + * peak 2171 Upper H GLN 359 - HB2 LEU 362 5.50 16 0.17 0.29 ++ +++++++ ++++ + +* peak 2295 Upper H GLN 359 - QD1 LEU 362 4.64 8 0.07 0.19 + + + +* + ++ peak 2305 Upper H LEU 362 - HG LEU 365 5.50 12 0.13 0.31 + + ++ + +++++ +* peak 2392 Upper H LEU 362 - QG1 VAL 388 5.50 16 0.21 0.35 *+++++ +++ ++++ + ++ peak 886 Upper HG LEU 362 - H ALA 363 4.90 10 0.09 0.20 *++ + ++ + + + + peak 2299 Upper HG LEU 362 - H GLU 413 5.50 8 0.17 0.46 + + + ++ + +* peak 1270 Upper QD1 LEU 362 - H LEU 365 5.50 8 0.34 0.93 + + + ++ + +* peak 2306 Upper QD1 LEU 362 - QG1 VAL 388 4.07 10 0.11 0.27 ++++ ++ * + ++ peak 2270 Upper QD1 LEU 362 - HG2 PRO 412 5.50 12 0.21 0.41 ++++ + ++ + + *++ peak 3750 Upper QD2 LEU 362 - H GLN 391 5.50 7 0.08 0.22 ++ + + + + * peak 2312 Upper QD2 LEU 362 - HA GLU 413 4.24 9 0.07 0.21 * ++ + ++ + ++ peak 3836 Upper QD2 LEU 362 - H ALA 415 5.50 10 0.11 0.22 ++++ *+ + +++ peak 2312 Upper QD2 LEU 362 - HA ALA 416 5.50 7 0.08 0.24 *+ + + + ++ peak 3886 Upper H GLN 364 - HE22 GLN 364 5.50 17 0.13 0.18 ++ ++++ +++*+++++++ peak 388 Upper H GLN 364 - HG LEU 365 5.50 13 0.35 0.65 + + ++ + ++++++ *+ peak 2392 Upper H GLN 364 - QD2 LEU 365 5.50 8 0.10 0.30 +++ + * ++ + peak 2407 Upper H GLN 364 - QD1 LEU 368 5.50 10 0.07 0.17 + ++ +++++ +* peak 2513 Upper HG2 GLN 364 - QD1 LEU 368 5.50 9 0.09 0.23 + ++ *+++ ++ peak 2497 Upper QD1 LEU 365 - H GLU 367 5.50 7 0.13 0.44 +++ + + * + peak 957 Upper QD1 LEU 365 - H PHE 392 4.40 8 0.06 0.17 * + + + ++ + + peak 2401 Upper HA ARG 366 - HA CYS 369 5.50 15 0.24 0.44 ++* + + ++++++++++ peak 184 Upper H GLU 367 - HG LEU 368 5.50 9 0.25 0.66 ++ + *+ ++ ++ peak 2527 Upper H GLU 367 - QD2 LEU 368 4.55 13 0.23 0.47 +++++ +++++ *+ + peak 956 Upper HA GLU 367 - HD3 ARG 370 5.50 7 0.08 0.19 + ++++ + * peak 2591 Upper QD1 LEU 368 - HG2 GLN 371 5.50 12 0.16 0.32 + ++++++++ +*+ peak 2497 Upper HB3 CYS 369 - HB3 LEU 373 4.87 19 0.38 0.76 +++++ ++++++++++++*+ peak 2562 Upper HG3 ARG 370 - H ARG 374 5.50 16 0.16 0.39 ++ +++++++++++ +* + peak 2604 Upper HD2 ARG 370 - H ARG 374 5.50 11 0.09 0.17 *++++ + + ++ + + peak 2606 Upper HD3 ARG 370 - QD1 LEU 384 5.50 15 0.13 0.23 + +++++++++++ + +* peak 2567 Upper HZ2 TRP 372 - HG LEU 387 4.42 19 0.18 0.25 *++++++++++++++++ ++ peak 190 Upper HB3 LEU 373 - HG3 MET 383 5.50 15 0.12 0.18 ++ ++ *++++++++ ++ peak 1898 Upper QD2 LEU 373 - HB3 LEU 386 4.58 13 0.13 0.26 *+ + ++++++++ ++ peak 3065 Upper HA PRO 375 - QG2 VAL 377 4.45 6 0.05 0.12 + * + ++ + peak 2694 Upper H GLU 376 - QG1 VAL 377 5.50 8 0.06 0.16 * + + ++ ++ + peak 2770 Upper H GLU 376 - QG2 VAL 377 4.24 8 0.07 0.20 * + + ++ ++ + peak 1741 Upper QB GLU 376 - QG1 VAL 377 4.70 8 0.11 0.29 + + + +* ++ + peak 3146 Upper HG2 GLU 376 - QG2 VAL 377 4.35 8 0.07 0.19 + + + +* ++ + peak 2754 Upper HG3 GLU 376 - QG1 VAL 377 3.77 8 0.12 0.32 + + + ++ ++ * peak 2753 Upper H ARG 378 - HG2 MET 383 5.50 6 0.07 0.25 + + + + * + peak 1022 Upper HE2 LYS 380 - H GLN 382 5.50 10 0.10 0.39 + *++ + + ++ + + peak 1054 Upper QB LEU 384 - HA VAL 388 5.50 12 0.10 0.26 *+ ++ +++++ ++ + peak 3138 Upper H GLU 385 - QD2 LEU 386 5.50 6 0.05 0.20 + * + ++ + peak 1090 Upper H LEU 386 - HG LEU 386 4.18 12 0.10 0.19 +* +++++++++ + peak 3075 Upper H LEU 386 - QD2 LEU 387 5.13 14 0.20 0.32 ++ + ++++++++++ * peak 1097 Upper H GLU 390 - HD3 PRO 412 5.50 14 0.13 0.23 *++ ++++ + ++++++ peak 411 Upper QD1 LEU 396 - HG13 ILE 400 5.50 17 0.11 0.14 +++++++++ + +*+++++ peak 3470 Upper QD2 LEU 396 - H VAL 419 5.50 13 0.12 0.18 + ++++ ++++ + + +* peak 3351 Upper QD1 ILE 400 - HG2 ARG 423 3.88 7 0.07 0.29 +++ ++ + * peak 631 Upper HG3 ARG 403 - QD1 LEU 422 3.28 8 0.08 0.18 + + + ++ ++* peak 4036 Upper QB GLN 407 - QD1 LEU 418 3.38 7 0.22 0.81 + ++ +*++ peak 3935 Upper HG2 ARG 423 - H ARG 424 4.27 6 0.08 0.34 ++ + + * + peak 1338 VdW HA ARG 66 - SG CYS 69 2.80 6 0.11 0.34 + *+ ++ + VdW CG GLU 67 - C GLU 67 2.90 17 0.21 0.24 +* + ++++++++++++++ VdW O CYS 69 - N LEU 73 2.75 7 0.19 0.25 + + * ++ + + VdW CG1 VAL 77 - C VAL 77 2.90 9 0.12 0.27 + ++ ++* +++ VdW CB MET 83 - CE MET 83 3.00 8 0.19 0.24 + + + ++ + +* VdW CG2 ILE 100 - CD1 ILE 100 3.00 11 0.22 0.29 + + ++++ + *+ + + VdW H LEU 118 - CG LEU 118 2.55 8 0.16 0.28 ++ + + + + *+ VdW HA ARG 366 - SG CYS 369 2.80 10 0.16 0.35 ++ + +++ + * ++ VdW CG GLU 367 - C GLU 367 2.90 17 0.21 0.24 ++++++ *++++++ ++++ VdW O CYS 369 - N LEU 373 2.75 10 0.21 0.27 ++ + +* + ++++ VdW CG1 VAL 377 - C VAL 377 2.90 8 0.10 0.26 * + + ++ ++ + VdW O LYS 380 - N LEU 384 2.75 6 0.08 0.24 +* ++ + + VdW CB MET 383 - CE MET 383 3.00 9 0.19 0.24 + ++ +++ + *+ VdW CG2 ILE 400 - CD1 ILE 400 3.00 12 0.22 0.28 ++++ +++ *+ +++ VdW H LEU 418 - CG LEU 418 2.55 6 0.15 0.29 + + + * + + VdW HA GLU 425 - CD PRO 426 2.60 6 0.11 0.25 + +* + ++ Angle PHI GLN 64 -78.00 -58.00 13 5.05 9.36 +++ ++ +*+ + ++ ++ Angle PSI ARG 66 -50.00 -30.00 7 3.60 9.77 ++ ++ * + + Angle PHI GLN 82 -76.00 -56.00 8 4.41 13.72 + + + ++* + + Angle PSI GLU 85 -54.00 -34.00 12 4.91 8.95 + ++ +* ++ ++ +++ Angle PHI VAL 88 -78.00 -58.00 18 6.28 7.44 ++++ ++++++++++++*+ Angle PSI PRO 97 132.20 154.90 20 14.25 15.24 ++++++*+++++++++++++ Angle PHI GLN 364 -78.00 -58.00 13 5.69 11.79 + + ++ + ++++*+ ++ Angle PSI ARG 366 -50.00 -30.00 9 3.82 8.75 ++ + ++ ++ *+ Angle PHI GLN 382 -76.00 -56.00 7 4.46 15.34 ++ ++ + +* Angle PSI GLU 385 -54.00 -34.00 15 5.67 7.73 *+++++ +++ +++++ + Angle PHI VAL 388 -78.00 -58.00 19 6.54 7.46 *+++++ +++++++++++++ Angle PSI VAL 388 -55.00 -35.00 9 4.29 8.82 +* ++ + + + + + Angle PSI PRO 397 132.20 154.90 20 14.25 14.96 ++++++++++*+++++++++ 123 violated distance constraints. 16 violated van der Waals constraints. 13 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.35 +/- 0.09 A (0.24..0.60 A) Average heavy atom RMSD to mean : 0.77 +/- 0.08 A (0.65..0.93 A)