Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 21.25 104 0.0323 0.96 15 29.4 0.34 14 2.6592 18.07 2 25.18 99 0.0345 1.28 22 30.6 0.40 13 2.5053 17.51 3 26.07 108 0.0377 1.37 14 28.3 0.37 16 2.8219 17.13 4 26.51 117 0.0370 1.37 20 31.5 0.40 13 2.3428 17.31 5 26.78 134 0.0363 1.21 21 34.4 0.41 9 2.2836 17.28 6 27.03 107 0.0382 1.22 27 30.9 0.36 15 2.3885 16.75 7 27.05 108 0.0368 1.33 21 29.0 0.36 16 2.6025 16.83 8 27.31 118 0.0360 0.95 22 32.1 0.36 21 2.8783 17.50 9 27.54 125 0.0368 1.26 21 31.1 0.38 15 2.6594 17.82 10 28.83 131 0.0384 1.42 25 30.4 0.35 13 2.4476 16.82 11 29.22 145 0.0386 1.28 22 31.1 0.35 16 2.7031 17.99 12 29.27 106 0.0407 1.37 23 29.3 0.38 12 2.3270 17.26 13 29.76 114 0.0418 1.34 17 30.5 0.35 13 2.2640 17.47 14 29.82 125 0.0383 1.46 27 34.2 0.33 18 2.7236 17.34 15 30.34 128 0.0390 1.38 32 38.1 0.33 15 2.6546 17.52 16 30.87 137 0.0395 1.16 29 31.8 0.49 22 3.2636 19.10 17 30.94 134 0.0418 1.08 21 28.2 0.33 20 2.7574 17.26 18 31.36 142 0.0398 1.26 30 35.2 0.37 21 3.0085 18.17 19 31.56 118 0.0401 1.46 26 32.0 0.36 19 2.9065 17.27 20 31.64 138 0.0393 1.45 32 37.0 0.34 17 2.8601 18.14 Ave 28.42 122 0.0381 1.28 23 31.8 0.37 16 2.6529 17.53 +/- 2.55 14 0.0023 0.15 5 2.7 0.04 3 0.2580 0.55 Min 21.25 99 0.0323 0.95 14 28.2 0.33 9 2.2640 16.75 Max 31.64 145 0.0418 1.46 32 38.1 0.49 22 3.2636 19.10 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 18 0.16 0.27 +++ ++++++++++*+ +++ peak 705 Upper HB2 ARG 44 - HE1 TRP 72 5.50 10 0.12 0.21 + +++ ++* +++ peak 1360 Upper HB3 LEU 45 - QD1 LEU 45 3.05 6 0.04 0.14 ++* + + + peak 1939 Upper HB3 LEU 45 - QD2 LEU 45 3.00 6 0.05 0.19 ++* + ++ peak 1942 Upper QD PHE 47 - QG1 VAL 388 4.75 18 0.43 0.84 + +++++*++++++++++ + peak 4111 Upper QE PHE 47 - HG LEU 65 3.76 9 0.17 0.51 + + ++++ *+ + peak 317 Upper QE PHE 47 - QD1 LEU 65 4.29 6 0.06 0.18 + + *+ ++ peak 2397 Upper HZ PHE 47 - HB VAL 388 4.03 10 0.15 0.37 ++++ + + + + + * peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.76 10 0.26 0.59 ++ + + * +++ + + peak 293 Upper HB2 PHE 50 - QD1 LEU 68 4.88 12 0.10 0.26 +++ *+++ + + +++ peak 2013 Upper QD TYR 52 - QD1 LEU 396 4.32 20 0.44 0.58 +++++++++++*++++++++ peak 251 Upper QD TYR 52 - QD1 ILE 400 4.14 6 0.09 0.20 ++ * ++ + peak 8115 Upper QE TYR 52 - QB ALA 395 4.23 20 0.34 0.47 +++++++++++*++++++++ peak 234 Upper QE TYR 52 - HB3 LEU 396 3.47 14 0.12 0.21 +++++ +++* ++ +++ peak 8330 Upper H GLU 53 - HB THR 56 5.50 8 0.10 0.17 + * ++ +++ + peak 2120 Upper H GLY 57 - HG3 GLU 60 5.50 7 0.12 0.31 ++ + * + + + peak 824 Upper H GLN 59 - HG LEU 62 5.50 15 0.42 0.67 ++++ ++++ *++++++ peak 839 Upper HA GLU 60 - H LEU 62 4.72 7 0.06 0.15 + ++ *+ ++ peak 2247 Upper H LEU 62 - HG LEU 62 3.15 15 0.58 0.80 ++++ +++* +++++++ peak 884 Upper H LEU 62 - HG LEU 65 5.50 14 0.19 0.41 *+++++ +++ +++ ++ peak 2392 Upper H LEU 62 - QG1 VAL 388 5.50 9 0.09 0.25 ++ + + * +++ + peak 886 Upper QD1 LEU 62 - HB3 PRO 412 4.35 7 0.07 0.17 + + + ++ * + peak 8267 Upper QD1 LEU 62 - HG2 PRO 412 5.50 15 0.17 0.31 ++++ ++++ +++*+++ peak 3750 Upper QD1 LEU 62 - H ALA 415 5.50 9 0.09 0.19 *+ +++ ++ + + peak 1288 Upper H GLN 64 - HG LEU 65 5.50 11 0.32 0.63 + +++* ++ ++ ++ peak 2392 Upper H GLN 64 - QD2 LEU 65 5.50 9 0.14 0.36 + + *+++ ++ + peak 2407 Upper H LEU 65 - HG2 GLU 67 5.50 11 0.10 0.22 +++ ++++ +* + + peak 2478 Upper QD1 LEU 65 - H GLU 67 5.50 10 0.14 0.50 + + +++* +++ + peak 957 Upper QD1 LEU 65 - H PHE 392 4.14 11 0.17 0.35 + ++++ *+ ++ ++ peak 2401 Upper QD1 LEU 65 - QB ALA 395 3.87 7 0.07 0.22 *+ + ++ ++ peak 1712 Upper QD1 LEU 65 - HB2 PRO 412 4.98 10 0.16 0.41 + +* + ++ ++ ++ peak 3793 Upper H GLU 67 - HG LEU 68 5.50 15 0.49 0.73 +++ *++++ +++ ++++ peak 2527 Upper HA GLU 67 - HD3 ARG 70 5.50 14 0.11 0.16 + ++ +++ + ++++*++ peak 2591 Upper HA CYS 69 - QD1 LEU 387 4.89 6 0.05 0.21 + * + ++ + peak 2556 Upper QB ARG 70 - QD1 LEU 384 4.68 9 0.10 0.25 ++++ + +* ++ peak 2573 Upper HG2 ARG 70 - QD1 LEU 384 4.26 15 0.13 0.20 ++++ +++ + ++ +++*+ peak 2574 Upper HG3 ARG 70 - H ARG 74 5.50 13 0.12 0.25 ++*+ +++ + ++ + ++ peak 2604 Upper H TRP 72 - QD2 LEU 73 5.50 10 0.11 0.26 ++ ++ +++ * + + peak 1341 Upper HB2 TRP 72 - HB3 LEU 73 5.50 19 0.83 0.97 ++++*+++++++ +++++++ peak 2636 Upper HB2 TRP 72 - H ARG 74 5.50 19 0.26 0.44 +++++++*++++ +++++++ peak 2647 Upper HD1 TRP 72 - QD2 LEU 73 4.25 15 0.32 0.62 +++ +++++*++ ++++ peak 227 Upper HE3 TRP 72 - QD1 LEU 387 4.12 6 0.16 0.66 + + * ++ + peak 209 Upper HZ2 TRP 72 - QD2 LEU 387 3.96 14 0.16 0.35 ++ +++ *++ ++++ + + peak 8227 Upper HH2 TRP 72 - H GLU 90 5.50 7 0.05 0.17 ++ +++ +* peak 402 Upper HH2 TRP 72 - QD1 LEU 387 4.65 6 0.06 0.32 + + + ++ * peak 205 Upper H LEU 73 - HD2 PRO 75 5.50 13 0.14 0.40 + + +++ +++ +*+++ peak 2707 Upper HB2 LEU 73 - H MET 83 5.50 7 0.11 0.52 +++* + + + peak 1076 Upper QD1 LEU 73 - H LEU 386 5.50 6 0.09 0.40 * + ++ ++ peak 1100 Upper QD1 LEU 73 - HA VAL 388 5.50 16 0.24 0.44 ++ +++++++ ++*++ + + peak 3141 Upper QD2 LEU 73 - H LEU 384 5.50 6 0.07 0.30 + + ++ *+ peak 1082 Upper QD2 LEU 73 - QB LEU 384 4.59 18 0.37 0.73 +++++++++++++ +++*+ peak 2938 Upper QD2 LEU 73 - HG LEU 387 4.12 17 0.21 0.35 ++++++++ + +*++++++ peak 8184 Upper HD3 PRO 75 - HG LEU 384 3.73 7 0.15 0.54 + + + + +* + peak 2677 Upper H GLU 76 - QG1 VAL 77 4.77 6 0.22 0.77 + * + +++ peak 1007 Upper H GLU 76 - QG2 VAL 77 4.24 6 0.07 0.27 + + + *++ peak 1741 Upper HG2 GLU 76 - QG2 VAL 77 4.44 6 0.06 0.23 + + + +*+ peak 2754 Upper HG2 GLU 76 - H ARG 78 4.91 6 0.05 0.25 * + + +++ peak 1023 Upper HG3 GLU 76 - QG1 VAL 77 3.79 6 0.10 0.38 * + + +++ peak 8200 Upper H LEU 84 - HG LEU 84 3.78 10 0.08 0.25 ++ ++ +* + +++ peak 3022 Upper QB LEU 84 - QD1 LEU 87 3.70 6 0.07 0.28 + ++ +* + peak 3117 Upper QB LEU 84 - QD2 LEU 373 4.59 15 0.31 0.69 + ++ +*+++++ +++++ peak 2938 Upper HG LEU 84 - HD3 PRO 375 3.73 9 0.18 0.53 ++++ ++ + + * peak 2677 Upper QD1 LEU 84 - HA ARG 370 3.65 6 0.06 0.18 + + + *++ peak 2996 Upper QD1 LEU 84 - HG2 ARG 370 4.26 10 0.10 0.19 + +++++* +++ peak 2574 Upper H GLU 85 - QG1 VAL 88 5.50 11 0.16 0.44 ++++ ++++*+ + peak 1090 Upper H LEU 86 - QD2 LEU 87 4.56 12 0.34 1.23 ++++ ++++ + ++* peak 1097 Upper H LEU 87 - QG1 VAL 88 5.50 11 0.10 0.24 ++++ ++++*+ + peak 1105 Upper HG LEU 87 - QD2 LEU 373 4.12 16 0.20 0.37 ++*+ +++++ ++ ++++ + peak 8184 Upper QD2 LEU 87 - HZ2 TRP 372 3.96 14 0.16 0.35 *+ ++++ +++ ++ + ++ peak 8227 Upper HA VAL 88 - HB3 PRO 112 5.50 12 0.15 0.33 ++ +++ + ++* +++ peak 3139 Upper HA VAL 88 - QD1 LEU 373 5.50 16 0.23 0.46 ++ ++++ + +++*+++++ peak 3141 Upper HB VAL 88 - HZ PHE 347 4.03 11 0.17 0.43 ++++ +++++* + peak 290 Upper QG1 VAL 88 - QD PHE 347 4.75 18 0.41 0.96 *++++ +++++ ++++++++ peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.76 9 0.23 0.56 ++ + +++ +*+ peak 293 Upper QG1 VAL 88 - H LEU 362 5.50 7 0.10 0.43 *++ + + ++ peak 886 Upper HB2 LEU 89 - H LEU 93 5.50 9 0.12 0.29 ++ + + +++*+ peak 1175 Upper QD1 LEU 89 - HD2 PRO 112 5.50 13 0.12 0.27 ++ * +++++ ++++ + peak 3775 Upper H GLU 90 - HD3 PRO 112 5.50 7 0.06 0.18 + + + ++ +* peak 411 Upper H PHE 92 - QD1 LEU 365 4.14 8 0.13 0.35 ++ ++ + *+ + peak 2401 Upper HZ PHE 92 - H ASP 120 5.33 11 0.09 0.17 +++++ + * + + ++ peak 628 Upper HZ PHE 92 - QD1 LEU 362 3.73 10 0.20 0.48 ++ ++ + ++* + + peak 8306 Upper QD2 LEU 93 - HE21 GLN 101 5.50 10 0.07 0.20 ++ ++ + *+ +++ peak 3291 Upper QB ALA 95 - QE TYR 352 4.23 20 0.35 0.48 +++++++++++++++*++++ peak 234 Upper HB3 LEU 96 - QE TYR 352 3.47 13 0.11 0.19 + ++ +++*+ ++ ++ + peak 8330 Upper QD1 LEU 96 - HG13 ILE 100 5.50 14 0.13 0.24 +++ +++ +++ + +*++ peak 3470 Upper QD1 LEU 96 - H ALA 102 5.50 20 0.15 0.19 ++++++*+++++++++++++ peak 1212 Upper QD1 LEU 96 - QD TYR 352 4.32 20 0.46 0.60 +++++++++++*++++++++ peak 251 Upper QD2 LEU 96 - H ILE 100 5.50 12 0.11 0.24 + +++++ + *++ + + peak 284 Upper HA ILE 100 - QD2 LEU 122 3.67 8 0.06 0.17 * + + + + + + + peak 425 Upper QD1 ILE 100 - QD TYR 352 4.14 6 0.10 0.24 + ++ +* + peak 8115 Upper HB2 PRO 112 - QD1 LEU 365 4.98 7 0.10 0.39 ++ *+ + + + peak 3793 Upper HG2 PRO 112 - QD1 LEU 362 5.50 10 0.12 0.30 + + +* + + ++ ++ peak 3750 Upper HG3 PRO 112 - HG LEU 362 4.14 10 0.61 1.37 +* ++ + +++ + + peak 3779 Upper H ALA 115 - QD1 LEU 362 5.50 6 0.06 0.22 + * + + ++ peak 1288 Upper H ALA 116 - QG2 VAL 119 4.96 6 0.13 0.48 + + + + + * peak 970 Upper QA GLY 121 - HB3 LEU 122 5.50 8 0.06 0.14 *+ + + + + + + peak 3608 Upper HA LEU 122 - QD2 LEU 122 2.76 10 0.30 0.66 ++ +++ * + + + + peak 934 Upper QD2 LEU 122 - H ARG 123 4.47 10 0.11 0.34 +* + + + + ++ + + peak 3992 Upper H ARG 344 - HD2 ARG 344 5.50 18 0.17 0.35 +++ ++++ +*+++++++++ peak 705 Upper HB2 ARG 344 - HE1 TRP 372 5.50 11 0.10 0.18 + +++ +++++ *+ peak 1360 Upper H LEU 345 - HG LEU 345 3.95 9 0.10 0.29 + ++++ +* + + peak 1949 Upper HA LEU 345 - QD1 LEU 345 3.78 7 0.05 0.16 * ++++ + + peak 749 Upper HB3 LEU 345 - H ARG 346 3.70 7 0.06 0.20 * ++++ + + peak 667 Upper QE PHE 347 - QD2 LEU 362 5.50 6 0.04 0.17 ++ + + +* peak 2310 Upper QE PHE 347 - HG LEU 365 3.76 12 0.21 0.48 + ++++ + + ++ ++* peak 317 Upper H HIS 351 - QD2 LEU 365 5.50 6 0.06 0.17 * + ++ ++ peak 2406 Upper H GLU 353 - HB THR 356 5.50 6 0.08 0.15 + + +* ++ peak 2120 Upper H GLY 357 - HG3 GLU 360 5.50 7 0.10 0.25 + +++ * + + peak 824 Upper H GLN 359 - HG LEU 362 5.50 10 0.27 0.64 + + *+ + + ++ ++ peak 839 Upper H GLN 359 - QD1 LEU 362 4.59 10 0.14 0.40 ++ ++ + *++ + + peak 2305 Upper HG2 GLN 359 - QD1 LEU 362 5.50 6 0.06 0.15 ++ ++ + * peak 2208 Upper HG3 GLN 359 - H GLU 360 4.14 8 0.27 0.77 ++ * ++ ++ + peak 2220 Upper HG3 GLN 359 - QD1 LEU 362 5.23 7 0.05 0.18 +* ++ + + + peak 2207 Upper HE21 GLN 359 - QD1 LEU 362 5.50 6 0.06 0.20 * + + ++ + peak 852 Upper H LEU 362 - HG LEU 362 3.15 10 0.38 0.78 + + ++ * + ++ ++ peak 884 Upper H LEU 362 - HG LEU 365 5.50 9 0.12 0.32 *+ ++ + ++ + + peak 2392 Upper QD1 LEU 362 - H LEU 365 5.50 10 0.38 0.91 ++ ++ + +*+ + + peak 2306 Upper H GLN 364 - HG LEU 365 5.50 8 0.22 0.63 *+ ++ + ++ + peak 2392 Upper H GLN 364 - QD2 LEU 365 5.50 12 0.18 0.37 + ++*+ + + ++ +++ peak 2407 Upper HB3 GLN 364 - HE21 GLN 364 4.56 7 0.09 0.12 ++ + + +*+ peak 915 Upper HG2 GLN 364 - QD1 LEU 368 4.76 8 0.08 0.18 + + ++ + *++ peak 2497 Upper H LEU 365 - HG2 GLU 367 5.50 6 0.06 0.22 ++ * ++ + peak 2478 Upper QD1 LEU 365 - H GLU 367 5.50 12 0.19 0.45 + ++++ + + *+ +++ peak 957 Upper H GLU 367 - HG LEU 368 5.50 9 0.30 0.73 ++ + + ++* ++ peak 2527 Upper HA GLU 367 - HD3 ARG 370 5.50 13 0.10 0.17 + ++ ++ +++++*+ + peak 2591 Upper QD2 LEU 368 - H ARG 370 5.50 11 0.09 0.19 +++ + ++ *++++ peak 991 Upper HG3 ARG 370 - H ARG 374 5.50 10 0.10 0.17 ++ * ++++ ++ + peak 2604 Upper H TRP 372 - QD2 LEU 373 5.50 13 0.12 0.27 ++ ++++ + + +++*+ peak 1341 Upper HB2 TRP 372 - HB3 LEU 373 5.50 17 0.75 0.93 +*+++++++ ++ + +++++ peak 2636 Upper HB2 TRP 372 - H ARG 374 5.50 17 0.22 0.42 +*+++++++ ++ + +++++ peak 2647 Upper HD1 TRP 372 - QD2 LEU 373 4.25 16 0.35 0.69 +++++++++ + + ++++* peak 227 Upper H LEU 373 - HD2 PRO 375 5.50 16 0.16 0.26 +++++ +* ++ +++++++ peak 2707 Upper HB2 LEU 373 - H MET 383 5.50 8 0.09 0.25 * + + + ++++ peak 1076 Upper H GLU 376 - QG1 VAL 377 4.77 7 0.26 0.77 ++ ++ ++ * peak 1007 Upper H GLU 376 - QG2 VAL 377 4.24 7 0.08 0.26 ++ ++ *+ + peak 1741 Upper HG2 GLU 376 - QG2 VAL 377 4.44 7 0.07 0.23 ++ ++ +* + peak 2754 Upper HG2 GLU 376 - H ARG 378 4.91 7 0.06 0.24 ++ *+ ++ + peak 1023 Upper HG3 GLU 376 - QG1 VAL 377 3.79 7 0.12 0.37 ++ *+ ++ + peak 8200 Upper HE2 LYS 380 - H GLN 382 5.50 7 0.09 0.31 * + +++++ peak 1054 Upper H LEU 384 - HG LEU 384 3.78 8 0.08 0.26 ++ +* + + ++ peak 3022 Upper HA LEU 384 - HG LEU 387 4.28 6 0.05 0.23 + + + *+ + peak 317 Upper H GLU 385 - QD2 LEU 386 5.50 6 0.07 0.15 + + + + * + peak 1090 Upper H GLU 385 - QG1 VAL 388 5.50 10 0.14 0.43 ++++ + + + * + + peak 1090 Upper H LEU 386 - HG LEU 387 5.13 6 0.16 0.61 + + + ++ * peak 3099 Upper H LEU 386 - QD2 LEU 387 4.56 11 0.35 1.06 ++++ + + * + ++ + peak 1097 Upper H LEU 387 - QG1 VAL 388 5.50 10 0.09 0.26 ++++ + + + * + + peak 1105 Upper HA VAL 388 - HB3 PRO 412 5.50 15 0.16 0.34 ++++++++ ++*++++ peak 3139 Upper HB2 LEU 389 - H LEU 393 5.50 12 0.15 0.29 + ++ * + + +++++ + peak 1175 Upper QD1 LEU 389 - HD2 PRO 412 5.50 14 0.14 0.26 *+ +++ ++ + ++++++ peak 3775 Upper H GLU 390 - HD3 PRO 412 5.50 7 0.07 0.17 + + ++* + + peak 411 Upper QD2 LEU 393 - HE21 GLN 401 5.50 11 0.09 0.22 + ++ + + + +++ +* peak 3291 Upper QD1 LEU 396 - HG13 ILE 400 5.50 14 0.13 0.24 +++ ++++++ *+ +++ peak 3470 Upper QD1 LEU 396 - H ALA 402 5.50 20 0.15 0.18 ++++++++++++++*+++++ peak 1212 Upper QD1 LEU 396 - H GLN 405 5.50 7 0.09 0.14 *+ + + + ++ peak 3359 Upper QD2 LEU 396 - H ILE 400 5.50 10 0.10 0.25 +++++ + * ++ + peak 284 Upper HA ILE 400 - QD2 LEU 422 3.67 9 0.08 0.20 + ++ + + + +*+ peak 425 Upper QA GLY 421 - HB3 LEU 422 5.50 7 0.06 0.14 * + ++ + + + peak 3608 Upper HA LEU 422 - QD2 LEU 422 2.76 9 0.27 0.62 +++ ++ * + + + peak 934 Upper QD2 LEU 422 - H ARG 423 4.47 11 0.13 0.43 + + ++ + + ++ +*+ peak 3992 VdW HZ PHE 47 - HA VAL 388 2.00 19 0.30 0.38 ++++++++++*++++++++ VdW O PRO 58 - CD2 LEU 62 2.90 15 0.16 0.24 ++++ ++++ +++*+++ VdW CD1 LEU 62 - HB2 PRO 412 2.60 8 0.19 0.29 + +* + + +++ VdW CG GLU 67 - C GLU 67 2.90 18 0.23 0.24 ++++ *++++++++ +++++ VdW HA LEU 68 - CD1 LEU 68 2.60 10 0.14 0.24 + + + +*+ ++++ VdW CG TRP 72 - C TRP 72 2.90 6 0.18 0.22 + +* + + + VdW CD1 TRP 72 - C TRP 72 3.10 12 0.23 0.33 ++ ++ +++ * ++ + + VdW O LEU 73 - C ARG 74 2.80 13 0.21 0.29 + +++ +++*+ ++ ++ VdW CG1 VAL 77 - C VAL 77 2.90 6 0.08 0.28 + + * +++ VdW O LEU 84 - CG1 VAL 88 2.90 7 0.13 0.39 + ++* +++ VdW H VAL 88 - CG1 VAL 88 2.55 7 0.10 0.36 * +++ +++ VdW HA VAL 88 - HZ PHE 347 2.00 19 0.29 0.36 ++++++++ ++++++++*++ VdW CG1 VAL 88 - C VAL 88 2.90 8 0.12 0.27 *++ +++ + + VdW CG2 VAL 88 - C VAL 88 2.90 7 0.09 0.27 * +++ +++ VdW HB3 LEU 96 - HD2 PRO 97 2.00 19 0.26 0.29 ++++++++++*++++ ++++ VdW CG2 ILE 100 - C ILE 100 2.90 13 0.21 0.26 + + ++++ +++++ +* VdW HB2 PRO 112 - CD2 LEU 362 2.60 10 0.17 0.38 ++ ++ * +++ + + VdW CG1 VAL 119 - C VAL 119 2.90 6 0.07 0.24 + + * + + + VdW O PRO 358 - CD2 LEU 362 2.90 9 0.11 0.26 * ++ + + ++ ++ VdW CG GLU 367 - C GLU 367 2.90 18 0.23 0.24 +++ ++++++++++++*++ VdW HA LEU 368 - CD1 LEU 368 2.60 6 0.08 0.26 + + +* ++ VdW CG TRP 372 - C TRP 372 2.90 6 0.18 0.22 +++ + +* VdW CD1 TRP 372 - C TRP 372 3.10 12 0.22 0.33 ++ +++ ++ * + +++ VdW O LEU 373 - C ARG 374 2.80 12 0.21 0.27 + ++ ++++*+ +++ VdW CG1 VAL 377 - C VAL 377 2.90 7 0.10 0.28 ++ +* ++ + VdW O LEU 384 - CG1 VAL 388 2.90 9 0.16 0.49 ++ + + + ++* + VdW H VAL 388 - CG1 VAL 388 2.55 9 0.14 0.37 *+ + + + +++ + VdW CG1 VAL 388 - C VAL 388 2.90 8 0.11 0.27 ++++ + + + * VdW CG2 VAL 388 - C VAL 388 2.90 9 0.12 0.28 *+ + + + +++ + VdW HB3 LEU 396 - HD2 PRO 397 2.00 20 0.27 0.30 +++++++++++++++++*++ VdW CG2 ILE 400 - C ILE 400 2.90 13 0.21 0.26 ++ + +++ ++++++ * Angle PSI PRO 58 -41.00 -31.00 15 6.65 10.27 ++++ ++++ +++*+++ Angle PHI GLN 59 -77.00 -57.00 15 6.95 11.30 ++++ +*++ +++++++ Angle PHI GLN 64 -78.00 -58.00 16 6.90 11.13 + ++*++++ +++++ +++ Angle PHI GLU 67 -79.00 -59.00 10 4.65 7.35 * ++++ ++ +++ Angle PHI GLU 76 -78.00 -58.00 6 2.73 7.90 + + * +++ Angle PHI GLU 85 -75.00 -55.00 6 4.67 18.43 ++ ++ * + Angle PSI GLU 85 -54.00 -34.00 13 10.12 18.17 +++ +++ + +++ *++ Angle PSI VAL 88 -55.00 -35.00 10 5.80 11.63 +* ++ +++ +++ Angle PSI PRO 97 132.20 154.90 20 17.20 17.91 +++++++++++++++++++* Angle PSI PRO 98 -46.00 -28.00 20 5.85 7.19 +++++++++*++++++++++ Angle PHI ILE 100 -73.00 -53.00 14 5.36 6.94 + +++++* ++++++ + Angle PSI PRO 358 -41.00 -31.00 10 5.75 13.08 + * ++ + + ++ ++ Angle PHI GLN 359 -77.00 -57.00 10 5.37 8.77 + + ++ + + ++ +* Angle PHI GLN 364 -78.00 -58.00 15 6.90 10.52 ++ ++ ++ ++*++ ++++ Angle PHI GLU 367 -79.00 -59.00 8 3.96 7.18 ++ + +++ *+ Angle PHI GLU 376 -78.00 -58.00 7 2.90 7.54 ++ +* ++ + Angle PHI GLU 385 -75.00 -55.00 6 4.76 19.10 + + + *+ + Angle PSI GLU 385 -54.00 -34.00 17 12.06 17.27 ++++++ +++++++++*+ Angle PSI LEU 387 -51.00 -31.00 6 3.17 13.39 + + + ++ * Angle PSI VAL 388 -55.00 -35.00 10 5.43 9.80 +* + + + +++ + + Angle PSI PRO 397 132.20 154.90 20 17.25 18.14 +++++++++++++++++++* Angle PSI PRO 398 -46.00 -28.00 20 5.85 7.65 ++++++++++++*+++++++ Angle PHI ILE 400 -73.00 -53.00 14 5.34 7.15 + + ++++ + *++++ ++ 159 violated distance constraints. 23 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.37 +/- 0.11 A (0.22..0.71 A; 20 structures) Average heavy atom RMSD to mean : 0.74 +/- 0.08 A (0.59..0.93 A; 20 structures)