Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.92 82 0.0222 0.83 14 29.3 0.37 16 2.5654 15.39 2 15.17 86 0.0230 0.82 16 32.1 0.35 12 2.2584 15.69 3 15.47 89 0.0244 0.80 14 30.8 0.30 12 2.2698 15.85 4 16.00 79 0.0226 0.83 20 32.2 0.32 21 2.7466 15.68 5 16.05 93 0.0232 0.81 19 33.4 0.32 15 2.5158 16.04 6 17.69 94 0.0255 0.78 22 32.5 0.47 14 2.3733 17.23 7 17.90 88 0.0288 0.90 14 29.3 0.32 12 2.2733 15.65 8 18.06 78 0.0263 0.81 21 32.8 0.29 20 2.6679 15.48 9 18.10 96 0.0245 0.80 20 35.1 0.41 16 2.5103 15.70 10 19.31 104 0.0273 0.81 18 36.0 0.55 15 2.3704 15.87 11 19.45 114 0.0302 0.88 17 31.2 0.29 15 2.3575 15.64 12 19.98 113 0.0277 0.83 22 36.2 0.56 19 2.5161 15.91 13 20.11 114 0.0285 0.83 19 36.3 0.29 19 2.5630 15.50 14 20.61 104 0.0289 0.85 21 34.9 0.35 18 2.5820 15.58 15 20.68 106 0.0292 1.00 19 34.2 0.30 21 2.8834 15.87 16 20.70 109 0.0294 0.79 26 33.7 0.56 14 2.2712 15.95 17 21.44 99 0.0315 1.19 14 33.0 0.33 18 2.6162 18.96 18 21.62 117 0.0310 0.90 16 36.9 0.30 15 2.3896 15.45 19 21.65 102 0.0302 0.83 23 35.4 0.36 20 2.7092 15.82 20 21.84 119 0.0310 0.82 23 35.5 0.31 20 2.6425 15.87 Ave 18.84 99 0.0273 0.86 19 33.5 0.37 17 2.5041 15.96 +/- 2.28 13 0.0030 0.09 3 2.2 0.09 3 0.1745 0.78 Min 14.92 78 0.0222 0.78 14 29.3 0.29 12 2.2584 15.39 Max 21.84 119 0.0315 1.19 26 36.9 0.56 21 2.8834 18.96 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ARG 44 - HD2 ARG 44 5.50 13 0.14 0.40 ++ +*+++ ++ + +++ peak 705 Upper HA LEU 45 - QD PHE 47 5.30 10 0.11 0.34 + +* + + +++ + + peak 103 Upper H PHE 47 - QD1 LEU 68 4.66 10 0.14 0.42 + +++++*+ + + peak 2512 Upper HB2 PHE 47 - QD2 LEU 68 3.63 7 0.13 0.47 +++*+ + + peak 2483 Upper HB3 PHE 47 - QD1 LEU 68 4.99 6 0.11 0.70 + + ++ * + peak 2496 Upper HB3 PHE 47 - QD2 LEU 68 4.74 7 0.13 0.47 ++++* + + peak 2508 Upper QD PHE 47 - HB2 CYS 69 4.95 6 0.08 0.34 * + ++ + + peak 2547 Upper QE PHE 47 - QD2 LEU 62 5.50 15 0.14 0.36 *+++++ + ++++ ++++ peak 2310 Upper QE PHE 47 - HB2 CYS 69 4.54 9 0.15 0.47 + * + +++ + ++ peak 312 Upper QE PHE 47 - HB3 CYS 69 3.93 8 0.08 0.28 ++ * + + + + + peak 311 Upper HZ PHE 47 - QD1 LEU 87 4.53 10 0.12 0.33 + ++ +*++ +++ peak 292 Upper H GLN 59 - HB2 LEU 62 5.50 9 0.11 0.36 + ++++*+ + + peak 2295 Upper H GLN 59 - HG LEU 62 5.50 20 0.28 0.55 +++++++++++++++*++++ peak 839 Upper HG2 GLN 59 - QD1 LEU 62 5.50 6 0.07 0.25 + +++ + * peak 2208 Upper QB ALA 61 - QD1 LEU 62 3.65 9 0.19 0.55 + ++++++ * + peak 2274 Upper H LEU 62 - HG LEU 62 3.15 11 0.36 0.82 +* +++ ++ +++ + peak 884 Upper H LEU 62 - HG LEU 65 5.50 8 0.06 0.18 + *++ + ++ + peak 2392 H GLN 64 - HG LEU 65 Upper H LEU 62 - QG1 VAL 88 5.50 10 0.17 0.42 + ++ ++++ *++ peak 886 Upper HG LEU 62 - HG2 GLU 113 5.50 6 0.05 0.17 ++ * + + + peak 3840 Upper QD1 LEU 62 - H LEU 65 5.50 9 0.34 0.88 + ++++*+ + + peak 2306 Upper QD1 LEU 62 - QG1 VAL 88 3.83 10 0.08 0.22 + ++ *+++ +++ peak 2270 Upper QD1 LEU 62 - HG2 PRO 112 5.50 11 0.26 0.56 ++ +++ ++ +++ * peak 3750 Upper QD1 LEU 62 - H ALA 115 5.50 9 0.08 0.21 ++ ++* + + + + peak 1288 Upper QD2 LEU 62 - H ALA 63 4.64 9 0.07 0.18 + *+++++ + + peak 2311 Upper QD2 LEU 62 - H LEU 65 4.89 7 0.07 0.23 + ++ *++ + peak 2315 Upper QD2 LEU 62 - QE PHE 92 4.38 6 0.06 0.27 ++ ++ + * peak 166 Upper QD2 LEU 62 - H LEU 93 5.50 8 0.09 0.36 ++ + ++ *+ + peak 1173 Upper QD2 LEU 62 - HA ALA 116 5.50 8 0.08 0.20 + ++ +* + + + peak 3886 Upper H GLN 64 - HE22 GLN 64 5.50 16 0.12 0.17 + +++++ ++++*++++ + peak 388 Upper QD1 LEU 65 - HA GLN 91 5.50 13 0.12 0.28 + +++ + ++* + ++++ peak 3219 Upper QD1 LEU 65 - H PHE 92 4.14 7 0.07 0.23 + +++ * + + peak 2401 Upper H ARG 66 - QG1 VAL 88 4.26 9 0.10 0.32 ++ +*++ +++ peak 2767 Upper HA ARG 66 - HB3 CYS 69 4.92 7 0.09 0.47 ++ + + + *+ peak 2541 Upper HA ARG 66 - QG1 VAL 88 4.33 6 0.06 0.19 ++* + + + peak 3845 Upper H GLU 67 - HG LEU 68 5.32 10 0.41 1.00 + +++++*+ + + peak 2527 Upper HA GLU 67 - HD3 ARG 70 5.50 7 0.07 0.25 + *+++ ++ peak 2591 Upper HB2 CYS 69 - QD1 LEU 84 3.84 8 0.17 0.60 + + * + + +++ peak 3002 Upper HB3 CYS 69 - HB3 LEU 73 4.33 7 0.14 0.67 + +++ + +* peak 2562 Upper HG3 ARG 70 - H ARG 74 5.50 8 0.14 0.48 + + *++ + + + peak 2604 Upper HD2 ARG 70 - H ARG 74 5.50 8 0.07 0.18 +*+++ ++ + peak 2606 Upper HD3 ARG 70 - QD1 LEU 84 5.50 7 0.08 0.24 *++ ++++ peak 2567 Upper HB3 TRP 72 - HG LEU 73 5.50 6 0.05 0.17 + + *+ + + peak 2634 Upper HZ3 TRP 72 - QD2 LEU 73 4.27 7 0.06 0.20 + + ++++ * peak 218 Upper HZ2 TRP 72 - HG LEU 87 4.18 20 0.18 0.34 +++++++++++++++*++++ peak 190 Upper HZ2 TRP 72 - QD2 LEU 87 3.85 13 0.16 0.33 + +*+++ ++++ + ++ peak 192 Upper HB3 LEU 73 - HG3 MET 83 5.50 11 0.09 0.26 ++ ++ + * ++++ + peak 1898 Upper QD1 LEU 73 - H MET 83 5.50 7 0.09 0.28 ++ ++ + *+ peak 1073 Upper QD2 LEU 73 - HB3 LEU 86 4.07 16 0.22 0.42 ++ ++ * +++++++++++ peak 3065 Upper QD2 LEU 73 - H LEU 87 4.45 11 0.11 0.27 +++ ++ +*++ + + peak 1102 Upper HA PRO 75 - QD1 LEU 84 4.94 13 0.15 0.30 ++++ ++++ +++ *+ peak 3007 Upper H GLU 76 - QG1 VAL 77 5.50 7 0.08 0.26 ++ + ++* + peak 2770 Upper QD LYS 80 - QD1 LEU 84 5.50 6 0.07 0.27 + + ++ * + peak 2853 Upper HE2 LYS 80 - H GLN 82 5.50 8 0.07 0.17 *+ + + + ++ + peak 1054 Upper H MET 83 - HG2 MET 83 3.60 6 0.06 0.16 * + + + + + peak 1068 Upper H LEU 86 - HG LEU 86 3.52 10 0.26 0.75 + + ++ + *+ + ++ peak 3075 Upper H LEU 86 - QD2 LEU 87 4.56 19 0.30 0.55 + ++++++++++++*+++++ peak 1097 Upper HG LEU 87 - H VAL 88 4.73 9 0.11 0.22 ++++ ++ + * + peak 1118 Upper HB VAL 88 - H LEU 89 3.24 10 0.40 0.83 + ++ ++++ *++ peak 1130 Upper QG2 VAL 88 - HG2 PRO 112 4.21 10 0.13 0.30 + ++ +*++ +++ peak 3149 Upper QG2 VAL 88 - HG3 PRO 112 5.34 9 0.08 0.21 + +* + ++ +++ peak 3778 Upper QD1 LEU 89 - H SER 111 4.43 6 0.04 0.14 + * + +++ peak 1264 Upper H GLU 90 - HD3 PRO 112 5.50 10 0.09 0.23 + + + *+ ++++ + peak 411 Upper H LEU 96 - HA GLN 101 5.50 19 0.21 0.48 + +++++++++++++*++++ peak 3521 Upper QD1 LEU 96 - H ALA 102 5.50 19 0.20 0.29 *+++++++++++++++ +++ peak 1212 Upper QD2 LEU 96 - HE21 GLN 101 5.50 7 0.09 0.31 + + + ++* + peak 1202 Upper QD2 LEU 96 - H VAL 119 5.50 10 0.12 0.43 ++ + + ++ ++* + peak 3351 Upper H ARG 103 - HG2 ARG 103 4.21 7 0.10 0.32 + + + *+ + + peak 3564 Upper H ARG 103 - HG3 ARG 103 3.84 7 0.07 0.26 + + + *+ + + peak 3562 Upper H GLY 110 - HG2 GLU 114 5.50 8 0.10 0.22 + + + +++ * + peak 1252 Upper HA ALA 116 - HB VAL 119 3.56 13 0.51 0.83 ++ ++++ ++ *+ +++ peak 3960 Upper H ARG 123 - H ARG 124 4.02 6 0.12 0.44 ++ + * ++ peak 609 Upper H ARG 344 - HD2 ARG 344 5.50 12 0.17 0.39 + ++ *++++ ++ + + peak 705 Upper HA LEU 345 - QD PHE 347 5.30 9 0.11 0.34 ++ +++*++ + peak 103 Upper H PHE 347 - QD1 LEU 368 4.66 8 0.10 0.46 + ++ *++ + + peak 2512 Upper HB2 PHE 347 - QD2 LEU 368 3.63 7 0.14 0.44 + *+ ++ + + peak 2483 Upper HB3 PHE 347 - QD2 LEU 368 4.74 7 0.13 0.41 + ++ *+ + + peak 2508 Upper QE PHE 347 - QD2 LEU 362 5.50 6 0.08 0.34 + +* ++ + peak 2310 Upper QE PHE 347 - HB3 CYS 369 3.93 13 0.17 0.43 + +++ ++*+ + ++ ++ peak 311 Upper HZ PHE 347 - QD1 LEU 387 4.53 10 0.12 0.27 + ++ + + ++ + *+ peak 292 Upper H GLN 359 - HB2 LEU 362 5.50 11 0.14 0.34 ++ +* ++++ ++ + peak 2295 Upper H GLN 359 - HG LEU 362 5.50 17 0.22 0.42 +++++ +++++ ++++++* peak 839 Upper HG2 GLN 359 - QD1 LEU 362 5.50 7 0.07 0.24 + + ++ *+ + peak 2208 Upper QB ALA 361 - QD1 LEU 362 3.65 13 0.26 0.51 + ++ +* ++++ +++ + peak 2274 Upper H LEU 362 - HG LEU 362 3.15 7 0.23 0.73 + * ++ ++ + peak 884 Upper H LEU 362 - HG2 GLN 364 5.50 8 0.08 0.24 + ++ * ++ ++ peak 879 Upper H LEU 362 - QG1 VAL 388 5.50 10 0.17 0.45 + ++ + ++ * + ++ peak 886 Upper HG LEU 362 - HG2 GLU 413 5.50 7 0.07 0.14 + +* + + + + peak 3840 Upper QD1 LEU 362 - H LEU 365 5.50 13 0.48 0.83 * ++ ++ ++++ +++ + peak 2306 Upper QD1 LEU 362 - QG1 VAL 388 3.83 9 0.07 0.23 + ++ ++ * + ++ peak 2270 Upper QD1 LEU 362 - HG2 PRO 412 5.50 8 0.16 0.47 ++ + ++ ++ * peak 3750 Upper QD1 LEU 362 - H ALA 415 5.50 7 0.06 0.24 + + ++ ++ * peak 1288 Upper QD2 LEU 362 - H ALA 363 4.64 13 0.10 0.21 * ++ ++ ++++ +++ + peak 2311 Upper QD2 LEU 362 - H LEU 365 4.89 10 0.12 0.26 + *+ +++ +++ + peak 2315 Upper QD2 LEU 362 - H LEU 393 5.50 6 0.05 0.22 * + ++ + + peak 1173 Upper QD2 LEU 362 - HA ALA 416 5.50 7 0.05 0.19 + + ++ +* + peak 3886 Upper H GLN 364 - HE22 GLN 364 5.50 11 0.12 0.19 ++ +* ++ + +++ + peak 388 Upper QD1 LEU 365 - HA GLN 391 5.50 10 0.11 0.31 ++ ++*++ +++ peak 3219 Upper QD1 LEU 365 - H PHE 392 4.14 7 0.06 0.16 ++ + *+ ++ peak 2401 Upper H ARG 366 - QG1 VAL 388 4.26 6 0.08 0.26 + + + + * + peak 2767 Upper H GLU 367 - HG LEU 368 5.32 8 0.30 0.90 + ++ *++ + + peak 2527 Upper HB2 CYS 369 - QD1 LEU 384 3.84 9 0.16 0.57 + ++ ++ ++ + * peak 3002 Upper HG3 ARG 370 - H ARG 374 5.50 7 0.07 0.32 + +++ + + * peak 2604 Upper HZ2 TRP 372 - HG LEU 387 4.18 16 0.17 0.34 ++++++ *++++++++ + peak 190 Upper HZ2 TRP 372 - QD2 LEU 387 3.85 14 0.17 0.29 +++++ +*+++ +++ + peak 192 Upper HB3 LEU 373 - HG3 MET 383 5.50 10 0.10 0.18 ++ + + ++ + +* + peak 1898 Upper QD2 LEU 373 - HB3 LEU 386 4.07 14 0.20 0.46 +++ +++ + ++++ + *+ peak 3065 Upper QD2 LEU 373 - H LEU 387 4.45 13 0.13 0.22 ++* +++ ++++ + ++ peak 1102 Upper HA PRO 375 - QD1 LEU 384 4.94 17 0.17 0.31 + +++++++++++++ *+ + peak 3007 Upper QD LYS 380 - QD1 LEU 384 5.50 10 0.09 0.24 ++ +++ ++ *+ + peak 2853 Upper HE2 LYS 380 - H GLN 382 5.50 7 0.07 0.19 +++ * + ++ peak 1054 Upper H MET 383 - HG2 MET 383 3.60 6 0.06 0.16 *+ ++ ++ peak 1068 Upper HA LEU 384 - HG LEU 387 4.82 7 0.07 0.25 ++ ++ + + * peak 3128 Upper H LEU 386 - HG LEU 386 3.52 7 0.20 0.71 + + ++ + *+ peak 3075 Upper H LEU 386 - QD2 LEU 387 4.56 20 0.32 0.51 +++++++++*++++++++++ peak 1097 Upper HG LEU 387 - H VAL 388 4.73 11 0.12 0.23 ++ ++ ++ + *++ + peak 1118 Upper QD2 LEU 387 - H VAL 388 4.37 8 0.07 0.12 +* ++ + + + + peak 3093 Upper HB VAL 388 - H LEU 389 3.24 10 0.40 0.83 + ++ + ++ + + *+ peak 1130 Upper QG2 VAL 388 - HG2 PRO 412 4.21 10 0.12 0.33 + ++ + *+ + + ++ peak 3149 Upper QG2 VAL 388 - HG3 PRO 412 5.34 8 0.07 0.24 + + *+ + + ++ peak 3778 Upper H GLU 390 - HD3 PRO 412 5.50 10 0.11 0.27 + ++ *+ ++ + ++ peak 411 Upper H LEU 396 - HA GLN 401 5.50 20 0.21 0.50 +++++++++++++++++*++ peak 3521 Upper QD1 LEU 396 - H ALA 402 5.50 20 0.20 0.27 +++++++++++++++*++++ peak 1212 Upper QD2 LEU 396 - H VAL 419 5.50 11 0.12 0.20 + + ++ + ++ + ++ * peak 3351 Upper QQG VAL 404 - HA ARG 408 3.44 7 0.07 0.12 ++ + + + + * peak 3617 Upper HA ALA 416 - HB VAL 419 3.56 11 0.44 0.82 ++ + ++ +* + ++ + peak 3960 Upper H ARG 423 - H ARG 424 4.02 9 0.16 0.41 +* + ++++ + + peak 609 VdW HB2 PHE 47 - HB3 LEU 68 2.00 8 0.13 0.28 +*++ ++ + + VdW CD1 LEU 62 - HB2 PRO 112 2.60 6 0.12 0.29 + ++ + + * VdW HA LEU 65 - CD1 LEU 65 2.60 13 0.19 0.33 * +++ + +++ + ++++ VdW CG GLU 67 - C GLU 67 2.90 12 0.18 0.24 + + ++++* ++ +++ VdW H CYS 69 - SG CYS 69 2.75 6 0.14 0.56 + + + + * + VdW O CYS 69 - N LEU 73 2.75 7 0.16 0.35 + +++ *++ VdW CG TRP 72 - C TRP 72 2.90 6 0.19 0.25 *+ + + + + VdW O GLU 81 - HB3 GLU 85 2.30 6 0.16 0.30 + + ++ * + VdW CB MET 83 - CE MET 83 3.00 7 0.18 0.24 + + + + * ++ VdW O MET 83 - HB2 LEU 86 2.30 8 0.16 0.30 + ++ +++ +* VdW CG2 ILE 100 - CD1 ILE 100 3.00 19 0.24 0.33 +++++ ++++++++++*+++ VdW HA ALA 116 - CG2 VAL 119 2.60 10 0.13 0.24 ++ +++ ++ + *+ VdW HB2 PHE 347 - HB3 LEU 368 2.00 8 0.11 0.29 + ++ +*+ + + VdW HA LEU 365 - CD1 LEU 365 2.60 10 0.15 0.35 *+ +++++ +++ VdW CG TRP 372 - C TRP 372 2.90 9 0.20 0.23 + + ++ + * + ++ VdW CB MET 383 - CE MET 383 3.00 10 0.19 0.25 + + + + * ++ + + + VdW O MET 383 - HB2 LEU 386 2.30 6 0.16 0.36 + + + + + * VdW CA LEU 384 - CD1 LEU 384 3.00 7 0.13 0.24 +++ ++ * + VdW CG2 ILE 400 - CD1 ILE 400 3.00 20 0.23 0.26 +++++++++++*++++++++ VdW HA ALA 416 - CG2 VAL 419 2.60 11 0.12 0.23 +* + ++ ++ + ++ + Angle PSI PRO 58 -41.00 -31.00 9 4.17 7.70 + +++ * +++ + Angle PSI ARG 66 -50.00 -30.00 7 2.52 8.84 +++++ + * Angle PSI GLU 81 -50.00 -30.00 8 3.86 8.73 ++ + +++ * + Angle PHI GLN 82 -76.00 -56.00 8 5.41 15.46 ++ + +*+ + + Angle PHI MET 83 -75.00 -55.00 14 5.89 10.34 ++* +++ ++++ + +++ Angle PSI MET 83 -52.00 -32.00 6 2.43 6.70 ++ + +* + Angle PHI GLU 85 -75.00 -55.00 14 5.12 7.96 + + + + ++*++++ +++ Angle PHI LEU 87 -77.00 -57.00 7 4.79 8.03 + ++++ +* Angle PHI VAL 88 -78.00 -58.00 20 8.51 10.19 ++++++++*+++++++++++ Angle PSI PRO 97 132.20 154.90 20 15.74 18.96 ++++++++++++++++*+++ Angle PSI ALA 116 -50.00 -30.00 10 3.85 5.40 + ++++ *+ + + + Angle PSI PRO 358 -41.00 -31.00 7 3.56 8.03 + + +* ++ + Angle PHI GLN 364 -78.00 -58.00 11 3.77 7.18 * + ++ ++++ ++ + Angle PSI ARG 366 -50.00 -30.00 7 3.01 10.13 * ++ ++ + + Angle PSI GLU 381 -50.00 -30.00 6 3.72 13.31 + + + + +* Angle PHI GLN 382 -76.00 -56.00 6 3.90 15.87 + + + * ++ Angle PHI MET 383 -75.00 -55.00 18 7.04 9.85 +++++++++++++ * ++++ Angle PHI GLU 385 -75.00 -55.00 17 5.86 7.37 + + +++++++++ +*++++ Angle PSI GLU 385 -54.00 -34.00 7 3.43 7.89 + +* + + + + Angle PHI LEU 387 -77.00 -57.00 8 4.92 6.84 + + + +++ *+ Angle PHI VAL 388 -78.00 -58.00 20 8.46 10.05 +++++++*++++++++++++ Angle PSI PRO 397 132.20 154.90 20 15.53 15.95 +++++++++++++++*++++ Angle PSI ALA 416 -50.00 -30.00 7 3.47 5.98 + + ++ + + * 126 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.31 +/- 0.04 A (0.25..0.41 A) Average heavy atom RMSD to mean : 0.78 +/- 0.05 A (0.66..0.87 A)