Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 17.00 41 0.0190 1.05 18 26.8 0.34 20 3.2442 18.78 2 17.04 51 0.0201 0.74 18 28.8 0.35 24 3.2519 18.36 3 17.71 45 0.0196 0.72 19 28.9 0.35 21 3.2768 18.12 4 19.67 64 0.0209 0.74 22 30.5 0.38 20 3.2571 18.04 5 19.98 54 0.0213 1.10 27 31.6 0.34 25 3.4161 18.29 6 21.23 62 0.0219 1.09 23 33.0 0.34 26 3.5438 19.36 7 21.81 56 0.0250 1.34 23 28.7 0.37 22 3.2480 16.73 8 22.02 75 0.0269 0.86 25 28.5 0.34 22 3.2180 17.14 9 23.17 76 0.0251 0.72 33 34.6 0.40 27 3.6199 17.67 10 23.57 83 0.0289 1.24 22 29.8 0.36 20 3.2816 18.40 11 24.55 75 0.0256 1.24 28 33.7 0.35 27 3.4870 18.94 12 24.83 81 0.0304 1.32 21 32.2 0.37 20 3.1170 17.93 13 25.71 73 0.0288 1.25 21 30.9 0.37 23 3.3337 18.48 14 26.11 99 0.0271 0.78 28 35.2 0.40 28 3.5152 17.91 15 26.82 85 0.0287 1.24 28 32.3 0.36 25 3.4560 17.28 16 27.37 81 0.0295 1.26 28 34.6 0.36 31 3.5173 18.53 17 27.56 95 0.0336 1.38 24 32.9 0.37 21 3.4550 17.52 18 27.75 95 0.0308 1.23 38 35.4 0.35 25 3.3964 15.94 19 28.14 78 0.0327 1.25 25 32.9 0.37 24 3.3818 18.89 20 28.47 94 0.0307 1.34 29 34.4 0.37 29 3.5656 17.48 Ave 23.53 73 0.0263 1.09 25 31.8 0.36 24 3.3791 17.99 +/- 3.72 17 0.0044 0.23 5 2.5 0.02 3 0.1352 0.80 Min 17.00 41 0.0190 0.72 18 26.8 0.34 20 3.1170 15.94 Max 28.47 99 0.0336 1.38 38 35.4 0.40 31 3.6199 19.36 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 PHE 47 - QD1 LEU 68 5.50 13 0.15 0.26 ++++ +* + +++ +++ peak 2496 Upper HA PHE 50 - HB2 HIS 51 5.48 6 0.05 0.17 ++ + + +* peak 2041 Upper H TYR 52 - HG LEU 96 5.50 8 0.29 0.79 ++ *++ +++ peak 793 Upper QB TYR 52 - H ALA 95 5.45 6 0.04 0.15 +* ++ ++ peak 1114 Upper H GLN 59 - HG LEU 62 5.50 14 0.45 0.70 ++++++ ++ + ++++* peak 839 Upper H GLN 59 - QD1 LEU 62 5.50 6 0.07 0.28 + + +* ++ peak 842 Upper HE21 GLN 59 - QD1 LEU 62 5.50 6 0.07 0.25 + + +* ++ peak 852 Upper H LEU 62 - HG LEU 62 3.15 14 0.51 0.79 ++++++ ++ + +++*+ peak 884 Upper H LEU 62 - QG1 VAL 88 5.50 10 0.10 0.24 ++ +*+++ + ++ peak 886 Upper HG LEU 62 - HG3 PRO 112 4.13 12 0.40 1.17 + +++++++++ +* peak 3779 Upper QD1 LEU 62 - H LEU 65 5.50 6 0.18 0.61 + + *+ ++ peak 2306 Upper QD1 LEU 62 - HG2 PRO 112 5.50 14 0.21 0.32 +*++++ ++ + +++++ peak 3750 Upper QD1 LEU 62 - H ALA 115 5.50 13 0.11 0.20 ++++++ ++ + *++ + peak 1288 Upper QD2 LEU 62 - H ALA 115 5.50 13 0.11 0.20 ++ + +++++++ ++* peak 2312 Upper H GLN 64 - HG LEU 65 5.50 10 0.30 0.65 +++ + + +*+++ peak 2392 Upper QD1 LEU 65 - H GLU 67 5.50 10 0.12 0.28 ++ + +++*+++ peak 957 Upper QD1 LEU 65 - H PHE 92 4.14 10 0.15 0.35 +++ + + ++++* peak 2401 Upper HA ARG 70 - HD2 PRO 75 4.45 9 0.10 0.28 + + ++ ++* + + peak 2687 Upper HB3 LEU 73 - HG3 MET 83 5.50 11 0.10 0.18 + +++* ++ +++ + peak 1898 Upper HB2 ARG 74 - QD ARG 74 3.12 6 0.05 0.14 + ++ + +* peak 1270 Upper H GLU 76 - QG1 VAL 77 4.82 6 0.26 0.90 + +++*+ peak 2770 Upper HG2 GLU 76 - QG1 VAL 77 3.10 6 0.38 1.38 + ++*++ peak 2779 Upper HB VAL 77 - H ARG 78 3.88 6 0.06 0.26 + ++*++ peak 2759 Upper HB2 ARG 78 - HG2 ARG 78 2.83 6 0.05 0.18 + *++++ peak 2816 Upper HG2 LYS 80 - H GLN 82 4.31 7 0.05 0.18 + + * + + + + peak 1061 H GLN 82 - HB3 MET 83 Upper H GLN 82 - HG2 MET 83 5.50 11 0.09 0.18 +++++* + + + + + peak 2982 Upper HA GLU 85 - HG2 GLU 85 3.29 6 0.08 0.35 ++ * + ++ peak 326 Upper QD2 LEU 86 - HB2 LEU 87 4.18 11 0.11 0.25 +++ *+ + + +++ + peak 3052 Upper H LEU 89 - HG3 PRO 112 5.50 11 0.11 0.21 +++ ++ + ++*+ + peak 3813 Upper HB2 LEU 89 - HA PRO 112 5.50 7 0.08 0.18 + +* + + + + peak 3741 Upper HG LEU 89 - H GLU 90 3.93 11 0.23 0.47 +++ +*+ +++ + + peak 1145 Upper QD1 LEU 89 - H SER 111 4.28 6 0.06 0.17 + ++ + + * peak 3194 Upper QD1 LEU 89 - HD2 PRO 112 5.50 11 0.09 0.20 *++ +++ +++ + + peak 3775 Upper QD PHE 92 - HG LEU 96 4.31 8 0.08 0.23 *+ +++ +++ peak 3360 H LEU 96 - HG LEU 96 Upper HA3 GLY 94 - HB2 LEU 96 5.00 7 0.08 0.25 ++ ++ ++* peak 3340 Upper H ALA 95 - QD1 LEU 96 5.50 7 0.07 0.25 ++ +* +++ peak 1113 Upper H LEU 96 - HG LEU 96 4.23 8 0.15 0.39 ++ *++ +++ peak 1185 Upper H LEU 96 - HA GLN 101 5.50 7 0.13 0.33 ++ *++ ++ peak 3521 Upper H LEU 96 - HG3 GLN 101 5.50 16 0.13 0.23 ++ + + ++++++* +++++ peak 4101 Upper HB3 LEU 96 - HD2 PRO 97 4.13 6 0.19 0.65 ++ +* ++ peak 3412 Upper QD1 LEU 96 - HG13 ILE 100 5.50 11 0.08 0.16 ++++ ++ +++ * + peak 3470 Upper QD1 LEU 96 - HE22 GLN 101 5.50 7 0.08 0.23 + ++* +++ peak 1209 Upper QD2 LEU 96 - H ILE 100 4.86 8 0.18 0.77 ++ ++* +++ peak 284 Upper QD2 LEU 96 - HB3 GLN 101 5.50 9 0.21 0.53 ++ +++* +++ peak 4064 Upper QD2 LEU 96 - H VAL 119 5.50 6 0.05 0.17 +* +++ + peak 3351 Upper HA GLN 101 - HE22 GLN 101 5.50 19 0.13 0.19 ++++++++++++*+++ +++ peak 477 Upper HA GLN 107 - HE21 GLN 107 5.07 8 0.10 0.46 ++ ++ * + + + peak 508 Upper HA PRO 109 - HG3 GLU 114 5.50 7 0.08 0.18 + + * + ++ + peak 3862 Upper HA ASP 120 - HG3 ARG 123 4.33 10 0.12 0.32 * +++ +++ + + + peak 4032 Upper H ARG 123 - HG3 ARG 123 4.02 10 0.14 0.31 + +++ *++ + + + peak 4043 Upper HA ARG 123 - HG2 ARG 123 3.58 10 0.10 0.26 * +++ +++ + + + peak 1231 Upper HB3 PHE 347 - QD1 LEU 368 5.50 13 0.15 0.27 ++ * + +++++++++ peak 2496 Upper QE PHE 347 - QD2 LEU 362 5.50 6 0.07 0.16 ++ + + * + peak 2310 Upper HA PHE 350 - HB2 HIS 351 5.48 7 0.06 0.16 + ++ + + * + peak 2041 Upper H HIS 351 - HB2 HIS 351 3.66 7 0.05 0.16 * ++ + + + + peak 782 Upper H TYR 352 - HG LEU 396 5.50 8 0.29 0.72 +++ + *++ + peak 793 Upper QB TYR 352 - H ALA 395 5.45 7 0.05 0.15 *++ + + + + peak 1114 Upper HD3 PRO 358 - HE21 GLN 359 4.41 8 0.06 0.14 + *+++ + ++ peak 843 Upper H GLN 359 - HG LEU 362 5.50 9 0.29 0.73 +++ +++ * + + peak 839 Upper H GLN 359 - QD1 LEU 362 5.50 11 0.13 0.28 + ++ ++++ ++ *+ peak 842 Upper HE21 GLN 359 - QD1 LEU 362 5.50 11 0.13 0.28 + +* ++++ ++ ++ peak 852 Upper H LEU 362 - HG LEU 362 3.15 9 0.33 0.74 +++ +*+ + + + peak 884 Upper H LEU 362 - QG1 VAL 388 5.50 11 0.10 0.19 + ++ + * ++ + +++ peak 886 Upper HG LEU 362 - HG3 PRO 412 4.13 15 0.67 1.26 + ++ ++++++++*+++ peak 3779 Upper QD1 LEU 362 - H LEU 365 5.50 11 0.33 0.65 + ++ ++++ ++ *+ peak 2306 Upper QD1 LEU 362 - HG2 PRO 412 5.50 9 0.14 0.35 ++* +++ + + + peak 3750 Upper QD1 LEU 362 - H ALA 415 5.50 8 0.06 0.19 + + ++* + + + peak 1288 Upper QD1 LEU 362 - H ALA 417 5.40 7 0.10 0.19 + *++ + + + peak 1299 Upper QD2 LEU 362 - H ALA 415 5.50 12 0.12 0.21 * ++ +++++++ ++ peak 2312 Upper H GLN 364 - HG LEU 365 5.50 10 0.29 0.63 + ++++ + + +* + peak 2392 Upper QD1 LEU 365 - H GLU 367 5.50 10 0.12 0.29 + + ++* + + +++ peak 957 Upper QD1 LEU 365 - H PHE 392 4.14 11 0.16 0.37 + ++++ + *+++ + peak 2401 Upper HA ARG 370 - HD2 PRO 375 4.45 10 0.09 0.15 ++ + + *+++ ++ peak 2687 Upper HB3 LEU 373 - HG3 MET 383 5.50 18 0.13 0.17 +++++++++++++*+++ + peak 1898 Upper HB2 ARG 374 - QD ARG 374 3.12 6 0.04 0.14 + *+ + ++ peak 1270 Upper H GLN 382 - HG2 MET 383 5.50 11 0.10 0.17 +++ + + ++ *+++ peak 2982 Upper QD2 LEU 386 - HB2 LEU 387 4.18 10 0.10 0.25 +++ + *+ ++ ++ peak 3052 Upper H LEU 389 - HG3 PRO 412 5.50 12 0.11 0.22 +++ ++++ + * +++ peak 3813 Upper HG LEU 389 - H GLU 390 3.93 9 0.19 0.46 + + ++ + ++ +* peak 1145 Upper QD1 LEU 389 - H SER 411 4.28 8 0.07 0.20 + ++ + +* ++ peak 3194 Upper QD1 LEU 389 - HD2 PRO 412 5.50 9 0.07 0.18 + + ++ * ++ ++ peak 3775 Upper QD PHE 392 - HG LEU 396 4.31 8 0.09 0.23 +++ * +++ + peak 3360 H LEU 396 - HG LEU 396 Upper HA3 GLY 394 - HB2 LEU 396 5.00 8 0.09 0.26 +++ + +*+ + peak 3340 Upper H ALA 395 - QD1 LEU 396 5.50 8 0.08 0.25 +++ + ++* + peak 1113 Upper H LEU 396 - HG LEU 396 4.23 8 0.15 0.39 +*+ + +++ + peak 1185 Upper H LEU 396 - HA GLN 401 5.50 7 0.13 0.28 +++ * + + + peak 3521 Upper H LEU 396 - HG3 GLN 401 5.50 15 0.14 0.23 ++ + +++++ +* +++++ peak 4101 Upper HB3 LEU 396 - HD2 PRO 397 4.13 7 0.23 0.66 +++ * + + + peak 3412 Upper HG LEU 396 - QG2 VAL 419 4.30 7 0.06 0.14 ++ + + ++ * peak 3956 Upper QD1 LEU 396 - HG13 ILE 400 5.50 10 0.07 0.14 ++++++ +* + + peak 3470 Upper QD1 LEU 396 - HE22 GLN 401 5.50 8 0.08 0.17 ++ + ++*+ + peak 1209 Upper QD2 LEU 396 - H ILE 400 4.86 8 0.15 0.51 +++ + +*+ + peak 284 Upper QD2 LEU 396 - HB3 GLN 401 5.50 10 0.20 0.50 ++++ +++*+ + peak 4064 Upper QD2 LEU 396 - H VAL 419 5.50 6 0.05 0.16 *+ + + + + peak 3351 Upper HA GLN 401 - HE22 GLN 401 5.50 19 0.13 0.17 ++++++++*+++++++ +++ peak 477 Upper HA GLN 407 - HE21 GLN 407 5.07 6 0.09 0.61 +* + + + + peak 508 Upper HA PRO 409 - HG3 GLU 414 5.50 7 0.08 0.17 + + ++ ++* peak 3862 Upper HA ASP 420 - HG3 ARG 423 4.33 9 0.11 0.28 ++ +++ *+ + + peak 4032 Upper H ARG 423 - HG3 ARG 423 4.02 9 0.13 0.30 ++ ++* ++ + + peak 4043 Upper HA ARG 423 - HG2 ARG 423 3.58 9 0.08 0.19 *+ +++ ++ + + peak 1231 VdW CD1 LEU 62 - HB2 PRO 112 2.60 13 0.20 0.24 + ++++ ++ + ++*++ VdW CD2 LEU 62 - HB2 PRO 112 2.60 6 0.08 0.28 + + *+ ++ VdW CG GLU 67 - C GLU 67 2.90 7 0.19 0.24 +++ + + +* VdW CG TRP 72 - C TRP 72 2.90 20 0.24 0.25 ++++++++*+++++++++++ VdW HA ARG 74 - CD PRO 75 2.60 14 0.21 0.22 ++++ +++ ++++* + + VdW C ARG 74 - H GLU 76 2.45 20 0.32 0.37 +++++++++++*++++++++ VdW O LEU 84 - HD21 LEU 87 2.30 8 0.10 0.29 + ++ ++ + * + VdW O LEU 84 - HD22 LEU 87 2.30 10 0.13 0.29 ++++ +* ++ ++ VdW HA GLU 85 - HB VAL 88 2.00 6 0.16 0.25 +++ +* + VdW N LEU 87 - CD1 LEU 87 3.05 20 0.25 0.26 ++++++++++++*+++++++ VdW H LEU 87 - CD1 LEU 87 2.55 20 0.34 0.35 +++++++++++++++*++++ VdW H LEU 87 - HD22 LEU 87 1.95 7 0.10 0.24 ++ +* + ++ VdW CG1 VAL 88 - C VAL 88 2.90 11 0.21 0.25 + *+++ +++++ + VdW CG LEU 96 - HD2 PRO 97 2.60 6 0.08 0.25 *+ ++ ++ VdW HG LEU 96 - HD2 PRO 97 2.00 8 0.11 0.35 ++ +++ ++* VdW CG ARG 123 - C ARG 123 2.90 9 0.11 0.23 +++ +++ + * + VdW CD1 LEU 362 - HB2 PRO 412 2.60 8 0.18 0.23 ++ ++ *+ + + VdW CD2 LEU 362 - HB2 PRO 412 2.60 10 0.14 0.29 ++ ++++ ++ +* VdW CG TRP 372 - C TRP 372 2.90 20 0.25 0.25 +++*++++++++++++++++ VdW HA ARG 374 - CD PRO 375 2.60 16 0.21 0.23 ++ +++++ ++*++ ++++ VdW C ARG 374 - H GLU 376 2.45 20 0.32 0.37 ++++++++++++*+++++++ VdW CA LEU 384 - CD2 LEU 384 3.00 7 0.11 0.26 ++ + +* + + VdW O LEU 384 - HD21 LEU 387 2.30 9 0.11 0.27 + ++ ++ + + * + VdW O LEU 384 - HD22 LEU 387 2.30 9 0.12 0.28 ++++ *+ + ++ VdW N LEU 387 - CD1 LEU 387 3.05 20 0.25 0.26 +*++++++++++++++++++ VdW H LEU 387 - CD1 LEU 387 2.55 20 0.34 0.35 +++++++++++++*++++++ VdW H LEU 387 - HD21 LEU 387 1.95 7 0.10 0.26 + ++ + * + + VdW CG1 VAL 388 - C VAL 388 2.90 11 0.21 0.27 + ++++ *+++++ VdW CG LEU 396 - HD2 PRO 397 2.60 6 0.09 0.26 ++* + + + VdW HG LEU 396 - HD2 PRO 397 2.00 8 0.12 0.35 ++* + +++ + VdW CG ARG 423 - C ARG 423 2.90 9 0.10 0.24 ++ +++ *+ + + Angle PSI PRO 58 -41.00 -31.00 14 7.13 10.51 ++++++ +* + +++++ Angle PSI SER 79 155.00 175.00 12 5.32 8.19 ++ +++ *+++ + + + Angle PHI LYS 80 -69.00 -49.00 10 5.05 8.12 ++ ++ + ++++ * Angle PSI LYS 80 -48.00 -28.00 10 5.01 9.08 + +++ + + +++* Angle PSI GLU 81 -50.00 -30.00 6 4.69 10.63 +++ + + * Angle PSI LEU 84 -52.00 -32.00 20 8.61 11.67 +++++*++++++++++++++ Angle PSI GLU 85 -54.00 -34.00 20 11.49 13.04 +++++++*++++++++++++ Angle PSI LEU 86 -51.00 -31.00 20 15.30 15.96 +++++++++*++++++++++ Angle PHI LEU 87 -77.00 -57.00 20 17.65 19.36 +++++*++++++++++++++ Angle PSI LEU 87 -51.00 -31.00 20 9.39 10.29 +++++++++++++++++++* Angle PHI VAL 88 -78.00 -58.00 6 4.25 5.62 + + + + + * Angle PSI PRO 97 132.20 154.90 20 14.77 17.52 ++++++++++++++++*+++ Angle PSI PRO 98 -46.00 -28.00 10 5.21 8.78 ++ + ++* ++++ Angle PHI GLU 99 -76.00 -56.00 20 6.37 10.64 ++++++++++++++++*+++ Angle PHI ILE 100 -73.00 -53.00 10 5.66 8.14 + ++ +*++ +++ Angle PSI PRO 358 -41.00 -31.00 9 5.55 10.43 +++ +++ + + * Angle PHI GLN 364 -78.00 -58.00 6 3.27 6.39 ++ + + +* Angle PSI SER 379 155.00 175.00 14 6.37 8.97 +++ +*+ + ++++ + ++ Angle PHI LYS 380 -69.00 -49.00 10 4.92 6.02 + + * + + + ++ ++ Angle PSI LYS 380 -48.00 -28.00 6 4.21 7.89 + + + + *+ Angle PSI GLU 381 -50.00 -30.00 10 4.96 10.18 ++ +* + +++ + + Angle PSI LEU 384 -52.00 -32.00 20 9.24 11.48 ++++*+++++++++++++++ Angle PSI GLU 385 -54.00 -34.00 20 11.63 12.71 +++++++++++++*++++++ Angle PSI LEU 386 -51.00 -31.00 20 15.60 16.32 +++++++++++++++++++* Angle PHI LEU 387 -77.00 -57.00 20 17.44 18.53 +++++++++++++++*++++ Angle PSI LEU 387 -51.00 -31.00 20 9.48 10.61 +++++++++++++++++++* Angle PHI VAL 388 -78.00 -58.00 7 4.31 6.61 + +* ++ ++ Angle PSI PRO 397 132.20 154.90 20 14.60 17.47 ++++++++++++++++*+++ Angle PSI PRO 398 -46.00 -28.00 8 5.06 6.30 ++* + +++ + Angle PHI GLU 399 -76.00 -56.00 20 6.23 10.59 ++++++++++++++++*+++ Angle PHI ILE 400 -73.00 -53.00 10 5.68 7.91 + ++++ + *++ + 100 violated distance constraints. 31 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.26 +/- 0.07 A (0.17..0.41 A; 20 structures) Average heavy atom RMSD to mean : 0.68 +/- 0.07 A (0.57..0.81 A; 20 structures)