Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.61 65 0.0272 0.93 11 22.4 0.34 12 2.0948 16.66 2 18.78 75 0.0296 0.97 13 27.1 0.32 13 2.1891 16.65 3 20.77 83 0.0312 0.90 10 26.8 0.32 13 2.2226 16.69 4 21.04 96 0.0315 0.93 14 28.3 0.39 10 2.0673 16.75 5 23.02 96 0.0334 1.46 16 28.7 0.38 10 2.1343 16.40 6 23.84 98 0.0349 1.28 13 28.8 0.33 15 2.2370 16.66 7 24.52 92 0.0357 1.37 14 27.2 0.38 10 2.1145 16.35 8 24.86 103 0.0357 1.48 20 29.7 0.38 7 2.0971 16.76 9 25.00 122 0.0339 0.88 21 32.6 0.43 12 2.3039 16.80 10 25.80 108 0.0385 1.48 15 26.9 0.37 10 2.0030 16.57 11 25.82 91 0.0364 1.41 19 30.6 0.43 14 2.2551 16.26 12 25.89 90 0.0368 1.49 16 29.9 0.37 14 2.1876 16.35 13 26.01 98 0.0375 1.53 13 26.0 0.36 11 2.1641 16.32 14 26.10 100 0.0358 1.48 15 28.0 0.38 13 2.1317 16.55 15 26.50 106 0.0357 1.17 19 29.2 0.34 15 2.6651 24.64 16 26.76 116 0.0382 1.47 21 30.4 0.35 14 2.2135 16.93 17 26.89 114 0.0379 1.17 14 30.2 0.34 13 2.2002 16.41 18 26.93 98 0.0384 1.47 18 30.4 0.40 12 2.1947 16.55 19 26.95 122 0.0378 1.18 21 28.4 0.44 14 2.1965 16.44 20 27.12 124 0.0377 1.46 16 30.3 0.38 12 2.2159 16.86 Ave 24.46 100 0.0352 1.28 16 28.6 0.37 12 2.1944 16.98 +/- 2.89 15 0.0031 0.23 3 2.1 0.03 2 0.1280 1.77 Min 16.61 65 0.0272 0.88 10 22.4 0.32 7 2.0030 16.26 Max 27.12 124 0.0385 1.53 21 32.6 0.44 15 2.6651 24.64 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 47 - QG1 VAL 388 4.75 16 0.45 0.88 ++++ ++ ++++ *+++ ++ peak 4111 Upper HZ PHE 47 - H CYS 69 5.50 11 0.11 0.25 ++ + ++ * + ++ + + peak 86 Upper HZ PHE 47 - HG LEU 387 4.76 6 0.06 0.24 + * + +++ peak 296 Upper HZ PHE 47 - HB VAL 388 4.03 8 0.20 0.54 + + + ++ * + + peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.76 12 0.41 0.74 ++ + ++ + + *+ + ++ peak 293 Upper QD TYR 52 - H ALA 61 5.50 6 0.07 0.18 + ++ * + + peak 870 Upper QD TYR 52 - QD1 LEU 396 4.32 20 0.53 0.59 ++++++++*+++++++++++ peak 251 Upper QE TYR 52 - QB ALA 395 4.23 20 0.41 0.53 ++++++++++++++++*+++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 12 0.12 0.34 + ++ +++*+++++ peak 8330 Upper QG2 THR 56 - H LEU 62 5.50 8 0.09 0.26 ++ + + * +++ peak 1774 Upper HB3 PRO 58 - QD1 LEU 62 4.28 7 0.15 0.46 + ++ ++ *+ peak 8303 Upper H GLN 59 - HG LEU 62 5.50 11 0.25 0.52 ++++ +*++ +++ peak 839 Upper H GLN 59 - QD1 LEU 62 4.01 9 0.17 0.55 + ++*++ +++ peak 8308 Upper HG2 GLN 59 - HE22 GLN 59 3.53 7 0.05 0.17 ++* ++ ++ peak 828 Upper HG2 GLU 60 - H LEU 62 5.50 10 0.11 0.44 +++ ++++ ++* peak 2244 Upper H LEU 62 - HG LEU 62 3.15 11 0.44 0.89 ++++ ++++ +*+ peak 884 Upper H LEU 62 - QG1 VAL 388 5.50 11 0.21 0.46 ++ + ++ + *+ + ++ peak 886 Upper HG LEU 62 - QD2 LEU 389 5.50 9 0.19 0.52 + +*+++ +++ peak 2280 Upper HG LEU 62 - HG3 PRO 412 4.14 9 0.65 1.53 + +++*+ +++ peak 3779 Upper HG LEU 62 - H GLU 413 5.50 9 0.10 0.26 + +++*+ +++ peak 1270 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.37 0.96 + +++*+ +++ peak 2306 Upper QD1 LEU 62 - HZ PHE 392 3.73 8 0.07 0.31 + + +++ ++* peak 8306 Upper QD1 LEU 62 - HG2 PRO 412 5.50 11 0.14 0.33 ++++ ++++ ++* peak 3750 Upper QD1 LEU 62 - H ALA 415 5.50 9 0.07 0.18 +++ +++* ++ peak 1288 Upper QD2 LEU 62 - H ALA 415 5.50 12 0.18 0.48 + ++ +++++ + + +* peak 2312 Upper H GLN 64 - HG LEU 65 5.50 12 0.22 0.41 + +++ + ++ ++*+ + peak 2392 Upper H GLN 64 - QD2 LEU 65 5.50 11 0.15 0.40 ++ +++++ *+ + + peak 2407 Upper H LEU 65 - HG2 GLU 67 5.50 13 0.15 0.37 + + ++++ + +++* ++ peak 2478 Upper QD1 LEU 65 - QG1 VAL 388 4.13 6 0.06 0.35 + * + + + + peak 8282 Upper QD2 LEU 65 - H LEU 393 5.50 12 0.16 0.37 + +++ + ++ *+++ + peak 2407 Upper H GLU 67 - HG LEU 68 5.50 14 0.45 0.75 + + ++++ *+++++ ++ peak 2527 Upper HG3 ARG 70 - H ARG 74 3.49 8 0.08 0.18 ++* ++ ++ + peak 997 Upper H TRP 72 - QD2 LEU 73 5.50 8 0.09 0.23 *+ + ++ + ++ peak 1341 Upper HZ2 TRP 72 - HG LEU 86 4.43 12 0.15 0.32 +++ ++ +*+ + + + + peak 3564 Upper H LEU 73 - HD2 PRO 75 5.50 12 0.10 0.19 + *++++ ++ + +++ peak 2707 Upper HB2 LEU 73 - QB LEU 384 4.66 7 0.08 0.25 + +* + ++ + peak 1902 Upper HG LEU 73 - QD2 LEU 387 3.13 11 0.49 0.98 ++ *+++ + ++++ peak 8229 Upper QD1 LEU 73 - HG LEU 387 3.42 9 0.11 0.35 ++ ++* ++ ++ peak 8278 Upper QD2 LEU 73 - HG LEU 387 4.12 9 0.09 0.31 ++ +++ ++ +* peak 8184 Upper HA PRO 75 - QG2 VAL 77 4.70 8 0.08 0.24 ++ * + + + ++ peak 2694 Upper HD2 PRO 75 - HG LEU 384 4.55 13 0.12 0.26 + +++ + ++ + ++ + *+ peak 2684 Upper H GLU 76 - QG1 VAL 77 4.79 8 0.30 0.74 ++ + * + + ++ peak 1007 Upper H GLU 76 - QG2 VAL 77 4.24 8 0.10 0.28 ++ + * + + ++ peak 1741 Upper HA GLU 76 - QG2 VAL 77 5.39 8 0.09 0.24 ++ + + + + *+ peak 1736 Upper HG2 GLU 76 - QG1 VAL 77 3.10 8 0.18 0.48 +* + + + + ++ peak 2779 Upper HG2 GLU 76 - H ARG 78 4.91 8 0.07 0.21 ++ * + + + ++ peak 1023 Upper HG3 GLU 76 - QG1 VAL 77 3.89 8 0.10 0.26 *+ + + + + ++ peak 8200 Upper HG3 GLU 76 - QG2 VAL 77 3.99 8 0.10 0.26 ++ + + + * ++ peak 8159 Upper QB LEU 84 - HB2 LEU 373 4.66 11 0.11 0.23 + + +++++*+ + + peak 1902 Upper HG LEU 84 - HD2 PRO 375 4.55 10 0.10 0.31 + ++ ++* + +++ peak 2684 Upper H LEU 87 - QG1 VAL 88 5.30 9 0.12 0.30 * ++ + + +++ + peak 1105 Upper HG LEU 87 - HZ PHE 347 4.76 6 0.05 0.20 + + + * + + peak 296 Upper HG LEU 87 - QD1 LEU 373 3.42 11 0.15 0.39 + + + + + + +*+ ++ peak 8278 Upper HG LEU 87 - QD2 LEU 373 4.12 10 0.11 0.27 + + + + * +++ ++ peak 8184 Upper QD1 LEU 87 - HG3 GLN 91 5.50 8 0.07 0.20 + *++ + ++ + peak 3215 Upper QD2 LEU 87 - H GLU 90 5.50 11 0.21 0.47 + + + + + + *++ ++ peak 3092 Upper QD2 LEU 87 - HZ2 TRP 372 3.96 6 0.05 0.17 + + ++ *+ peak 8227 Upper QD2 LEU 87 - HG LEU 373 3.13 9 0.40 0.93 + * + + + +++ + peak 8229 Upper HA VAL 88 - HB3 PRO 112 5.50 16 0.23 0.49 ++ ++++++++++ +*++ peak 3139 Upper HB VAL 88 - H LEU 89 3.24 11 0.40 0.86 ++ *+ + +++ ++ + peak 1130 Upper HB VAL 88 - HZ PHE 347 4.03 9 0.22 0.59 + ++ + + ++* + peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 16 0.41 0.90 +* +++++++++ +++++ peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.76 11 0.38 0.79 +* ++ + +++ ++ + peak 293 Upper QG1 VAL 88 - H LEU 362 5.50 10 0.18 0.57 ++ + + *++ ++ + peak 886 Upper QG1 VAL 88 - QD1 LEU 365 4.13 6 0.05 0.24 * + ++ ++ peak 8282 Upper HB2 LEU 89 - H LEU 93 5.50 10 0.15 0.37 ++ + + +++ *+ + peak 1175 Upper HG LEU 89 - H GLU 90 4.67 8 0.09 0.31 + + * +++++ peak 1145 Upper QD1 LEU 89 - HA GLU 90 3.92 6 0.07 0.40 + + +*+ + peak 1948 Upper QD1 LEU 89 - HD2 PRO 112 5.50 7 0.07 0.20 ++ + + * + + peak 3775 Upper QD2 LEU 89 - HG LEU 362 5.50 7 0.13 0.47 +* ++ + ++ peak 2280 Upper H GLU 90 - HD3 PRO 112 5.50 8 0.08 0.21 +++ +++ + * peak 411 Upper HZ PHE 92 - QD1 LEU 362 3.73 6 0.05 0.23 *+ + + ++ peak 8306 Upper H LEU 93 - QD2 LEU 365 5.50 11 0.13 0.31 + ++ ++++ + *++ peak 2407 Upper QB ALA 95 - QE TYR 352 4.23 20 0.42 0.48 ++++++++++++*+++++++ peak 234 Upper HB3 LEU 96 - QE TYR 352 3.47 11 0.11 0.22 +++*++ + ++++ peak 8330 Upper QD1 LEU 96 - H ALA 102 5.50 20 0.15 0.18 ++++++++++++++*+++++ peak 1212 Upper QD1 LEU 96 - QD TYR 352 4.32 20 0.54 0.57 ++*+++++++++++++++++ peak 251 Upper QD2 LEU 96 - HG13 ILE 100 5.50 6 0.07 0.14 * ++ + ++ peak 3471 Upper H GLN 101 - HE22 GLN 101 5.50 20 0.14 0.16 +*++++++++++++++++++ peak 482 Upper QB GLN 107 - H LEU 118 5.50 10 0.12 0.20 + ++ *+ ++ + ++ peak 3622 Upper H GLY 110 - HG2 GLU 114 5.50 16 0.13 0.18 +*+++ + +++++++++ + peak 1252 Upper HG2 PRO 112 - QD1 LEU 362 5.50 13 0.16 0.32 ++++++ + ++++ * + peak 3750 Upper HG3 PRO 112 - HG LEU 362 4.14 7 0.50 1.48 +* ++ + ++ peak 3779 Upper H GLU 113 - HG LEU 362 5.50 7 0.07 0.26 ++ *+ + ++ peak 1270 Upper H ALA 115 - QD1 LEU 362 5.50 11 0.08 0.19 ++++++ * + ++ + peak 1288 Upper H ALA 115 - QD2 LEU 362 5.50 16 0.19 0.49 +++ ++++++++++ +*+ peak 2312 Upper QA GLY 121 - HB3 LEU 122 5.50 11 0.09 0.18 + + + * +++ +++ + peak 3608 Upper HA LEU 122 - QD2 LEU 122 2.76 7 0.21 0.67 ++ * + + + + peak 934 Upper HZ PHE 347 - H CYS 369 5.50 9 0.09 0.25 ++ * + +++ + + peak 86 Upper QD PHE 350 - HG LEU 365 4.36 8 0.07 0.20 ++ +++* + + peak 283 Upper QD TYR 352 - H ALA 361 5.50 7 0.07 0.15 ++ *+ + + + peak 870 Upper QG2 THR 356 - H LEU 362 5.50 9 0.10 0.29 +++ + + + * ++ peak 1774 Upper H GLN 359 - HG LEU 362 5.50 13 0.27 0.51 +++++* + ++++ + + peak 839 Upper H GLN 359 - QD1 LEU 362 4.01 7 0.15 0.59 *+ ++ + ++ peak 8308 Upper HG2 GLN 359 - HE22 GLN 359 3.53 6 0.04 0.16 + +* ++ + peak 828 Upper HG2 GLU 360 - H LEU 362 5.50 14 0.19 0.48 +++ ++ + ++++ *+++ peak 2244 Upper H LEU 362 - HG LEU 362 3.15 13 0.52 0.91 ++++*+ + ++++ + + peak 884 Upper QD1 LEU 362 - H LEU 365 5.50 7 0.28 0.90 ++ ++ * ++ peak 2306 Upper H GLN 364 - HG LEU 365 5.50 11 0.21 0.43 + ++ ++++ + *++ peak 2392 Upper H GLN 364 - QD2 LEU 365 5.50 12 0.15 0.37 +* ++ ++ + ++ ++ + peak 2407 Upper H LEU 365 - HG2 GLU 367 5.50 9 0.13 0.36 + * + +++ +++ peak 2478 Upper HA LEU 365 - QD1 LEU 365 3.70 6 0.05 0.18 + + +* + + peak 8287 Upper QD1 LEU 365 - H GLU 367 5.50 6 0.11 0.43 + + +* + + peak 957 Upper H GLU 367 - HG LEU 368 5.50 11 0.35 0.77 + + + +*++ ++++ peak 2527 Upper H TRP 372 - QD2 LEU 373 5.50 9 0.08 0.21 * ++ + + +++ + peak 1341 Upper HZ2 TRP 372 - HG LEU 386 4.43 11 0.15 0.41 + +* +++ +++ + + peak 3564 Upper H LEU 373 - HD2 PRO 375 5.50 8 0.09 0.23 +*+ ++ + ++ peak 2707 Upper H LEU 384 - QD1 LEU 387 5.50 8 0.08 0.23 ++ *+ + + ++ peak 3097 Upper QD1 LEU 384 - H LEU 386 5.50 7 0.06 0.17 * ++ + +++ peak 3023 Upper H LEU 387 - QG1 VAL 388 5.30 8 0.12 0.33 * + + ++ + + + peak 1105 Upper QD1 LEU 387 - HG3 GLN 391 5.50 6 0.07 0.28 +++ * ++ peak 3215 Upper QD2 LEU 387 - H GLU 390 5.50 9 0.14 0.41 ++ +++ ++ +* peak 3092 Upper HA VAL 388 - HB3 PRO 412 5.50 18 0.24 0.42 ++ +++++++++ +++++*+ peak 3139 Upper HB VAL 388 - H LEU 389 3.24 12 0.43 0.93 ++ + ++ + + ++ + *+ peak 1130 Upper HB2 LEU 389 - H LEU 393 5.50 11 0.14 0.33 ++ + ++ + + ++* + peak 1175 Upper HG LEU 389 - H GLU 390 4.67 9 0.10 0.28 + + ++* ++ ++ peak 1145 Upper QD1 LEU 389 - HD2 PRO 412 5.50 6 0.08 0.26 + + +*+ + peak 3775 Upper H GLU 390 - HD3 PRO 412 5.50 7 0.06 0.17 *+ + + + + + peak 411 Upper QD2 LEU 393 - HE21 GLN 401 5.50 9 0.07 0.34 + + + ++ *++ + peak 3291 Upper QD1 LEU 396 - H ALA 402 5.50 19 0.15 0.38 ++++++++++++ +*+++++ peak 1212 Upper QD2 LEU 396 - HG13 ILE 400 5.50 7 0.11 0.63 + +++* + + peak 3471 Upper H GLN 401 - HE22 GLN 401 5.50 19 0.13 0.16 +++++++*++++++ +++++ peak 482 Upper QB GLN 407 - H LEU 418 5.50 11 0.13 0.29 + + + +++*+ +++ peak 3622 Upper H GLY 410 - HG2 GLU 414 5.50 16 0.12 0.16 +++++++ *+ ++++++ + peak 1252 Upper QA GLY 421 - HB3 LEU 422 5.50 10 0.09 0.18 + + + + +++ *+ + peak 3608 Upper HA LEU 422 - QD2 LEU 422 2.76 6 0.18 0.62 + + + + + * peak 934 VdW HZ PHE 47 - HA VAL 388 2.00 20 0.32 0.38 +++++++++++++*++++++ VdW CD2 LEU 62 - HB2 PRO 412 2.60 9 0.17 0.44 + +++++ +*+ VdW CG GLU 67 - C GLU 67 2.90 20 0.24 0.24 ++++++*+++++++++++++ VdW CD1 LEU 73 - HG LEU 387 2.60 8 0.12 0.27 ++ + *+ + + + VdW CG1 VAL 77 - C VAL 77 2.90 8 0.11 0.27 ++ + + + + *+ VdW HG LEU 87 - CD1 LEU 373 2.60 8 0.11 0.28 + + + + +++ * VdW CD1 LEU 87 - C LEU 87 3.10 6 0.13 0.39 + * + + + + VdW HA VAL 88 - HZ PHE 347 2.00 20 0.31 0.39 +++++++++++++++++*++ VdW CG1 VAL 88 - C VAL 88 2.90 9 0.12 0.26 + ++ + + +*+ + VdW HB3 LEU 96 - HD2 PRO 97 2.00 20 0.27 0.31 +++++*++++++++++++++ VdW HB2 PRO 112 - CD2 LEU 362 2.60 7 0.13 0.43 ++ ++ + +* VdW CG GLU 367 - C GLU 367 2.90 20 0.23 0.24 ++++++++++++++++++*+ VdW CD1 LEU 387 - C LEU 387 3.10 10 0.15 0.39 ++ ++ + + +++* VdW CG1 VAL 388 - C VAL 388 2.90 8 0.10 0.27 + + + ++ + * + VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.27 0.29 +++++*++++++++++++++ VdW H LEU 418 - CG LEU 418 2.55 8 0.15 0.22 + + + +* +++ Angle PSI PRO 58 -41.00 -31.00 8 3.83 8.49 ++++ ++ + * Angle PHI GLN 59 -77.00 -57.00 15 6.71 9.31 ++++++*++ +++++ + Angle PHI GLN 64 -78.00 -58.00 11 5.55 7.86 + + +*++ +++++ Angle PSI ARG 66 -50.00 -30.00 11 3.82 7.18 + + ++ +*+++ ++ Angle PSI PRO 97 132.20 154.90 20 16.51 17.99 ++++++++++++++*+++++ Angle PSI PRO 98 -46.00 -28.00 18 5.36 6.36 ++ ++*++ +++++++++++ Angle PHI ILE 100 -73.00 -53.00 18 5.98 7.71 ++++ ++ ++++++*+++++ Angle PSI ALA 117 -50.00 -30.00 7 4.60 6.25 + ++ + * ++ Angle PSI PRO 358 -41.00 -31.00 10 4.37 11.35 ++++ + ++++ * Angle PHI GLN 359 -77.00 -57.00 16 6.89 9.25 ++++++ + ++*++ ++++ Angle PHI GLN 364 -78.00 -58.00 11 5.15 9.56 ++ +++ + ++++* Angle PSI PRO 397 132.20 154.90 20 16.93 24.64 ++++++++++++++*+++++ Angle PSI PRO 398 -46.00 -28.00 17 5.65 9.70 ++++++++++++ *++ ++ Angle PHI ILE 400 -73.00 -53.00 18 5.81 7.26 +++++++ ++++ +*+++++ Angle PSI ALA 417 -50.00 -30.00 6 4.30 6.61 ++ + * ++ 126 violated distance constraints. 15 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.36 +/- 0.13 A (0.19..0.74 A; 20 structures) Average heavy atom RMSD to mean : 0.72 +/- 0.10 A (0.60..1.06 A; 20 structures)