Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 283.22 49 0.0851 2.02 187 125.7 0.75 65 5.8923 32.55 2 285.45 64 0.0863 1.90 170 120.9 0.53 65 5.8424 38.47 3 291.92 59 0.0862 2.17 188 129.5 0.58 88 6.4479 27.21 4 292.13 53 0.0850 1.86 212 138.6 0.66 57 6.4693 31.89 5 292.19 58 0.0868 1.97 184 127.4 0.60 76 6.1193 26.32 6 292.43 57 0.0859 1.96 209 137.9 0.62 68 5.9945 30.62 7 292.46 59 0.0865 1.97 193 127.5 0.62 71 6.3992 24.01 8 295.49 65 0.0870 2.08 191 127.5 0.68 70 6.0860 29.01 9 295.98 52 0.0860 2.08 213 136.5 0.58 71 6.3812 30.87 10 296.00 61 0.0875 2.10 199 127.7 0.61 74 6.1618 35.96 11 296.01 47 0.0860 1.94 191 137.0 0.70 70 6.2080 27.85 12 296.37 67 0.0871 2.00 201 133.4 0.63 69 6.1301 32.27 13 296.44 54 0.0861 2.11 227 142.2 0.58 73 5.9370 28.45 14 297.04 53 0.0865 1.84 228 138.5 0.61 62 6.0367 34.56 15 297.70 59 0.0864 1.86 196 132.8 0.62 69 6.8452 31.48 16 298.26 66 0.0886 2.24 162 123.7 0.68 70 5.8852 29.53 17 298.29 60 0.0875 2.03 187 127.2 0.66 73 6.3007 37.76 18 299.18 60 0.0871 1.84 207 134.4 0.76 67 6.1117 22.87 19 299.62 65 0.0859 1.86 212 136.7 0.84 66 6.2787 34.36 20 299.71 66 0.0878 2.13 202 133.7 0.59 62 5.7349 31.06 Ave 294.79 59 0.0866 2.00 198 131.9 0.64 69 6.1631 30.85 +/- 4.30 6 0.0008 0.12 16 5.7 0.07 6 0.2571 4.05 Min 283.22 47 0.0850 1.84 162 120.9 0.53 57 5.7349 22.87 Max 299.71 67 0.0886 2.24 228 142.2 0.84 88 6.8452 38.47 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ALA 55 - QG2 THR 56 4.28 15 0.99 1.21 +++++ ++*+++++ ++ peak 2114 Upper H GLY 57 - H GLU 60 4.05 20 1.30 1.45 +++*++++++++++++++++ peak 8218 QD2 LEU 62 - H GLN 359 Upper H GLN 59 - HG LEU 62 4.04 10 0.88 1.26 ++ + + + + ++*+ peak 8222 QD2 LEU 87 - QD2 LEU 373 Upper HA GLN 59 - QD2 LEU 62 3.33 7 0.65 1.04 ++ + + + +* peak 1601 QB ALA 55 - QB ALA 61 Upper QB ALA 61 - QD2 LEU 62 4.50 11 0.58 1.04 + +++++* ++ ++ peak 1595 Upper QD2 LEU 62 - QD2 LEU 65 3.59 10 0.88 1.20 + ++++++ *+ + peak 979 QD1 LEU 65 - H LEU 68 Upper QD2 LEU 62 - H VAL 88 3.85 7 0.70 1.01 + + *+ + + + peak 3637 QD1 LEU 73 - H VAL 88 HD2 PRO 75 - HD3 ARG 108 Upper QD2 LEU 62 - H GLN 91 3.19 20 1.15 1.43 ++*+++++++++++++++++ peak 1083 QD2 LEU 62 - H ALA 115 HB2 MET 83 - H GLU 85 Upper QB GLN 71 - H LEU 73 2.98 20 1.47 1.85 ++++++++++*+++++++++ peak 8270 H LEU 73 - HG3 MET 83 QD1 LEU 87 - QD1 LEU 373 Upper HB2 TRP 72 - HZ3 TRP 72 4.00 13 1.15 1.83 ++*++ + ++ +++ ++ peak 212 Upper HB3 TRP 72 - HZ3 TRP 72 4.11 14 1.50 2.21 + +++ +++++ *++++ peak 214 Upper HE3 TRP 72 - HB3 LEU 73 4.11 15 1.31 2.17 ++* ++ ++ +++++ +++ peak 208 Upper HZ2 TRP 72 - HB2 LEU 86 3.15 7 0.60 1.04 ++ * + + ++ peak 178 HZ2 TRP 72 - HG LEU 86 HZ2 TRP 72 - HG LEU 87 H ALA 61 - H ALA 63 Upper QD1 LEU 73 - H LEU 86 3.61 13 0.96 1.63 ++ ++ ++ + +++ ++* peak 8175 QB ALA 95 - QD TYR 352 Upper HB3 ARG 74 - HA PRO 75 3.52 19 1.17 1.38 ++*+++ +++++++++++++ peak 2693 HA PRO 75 - HG LEU 84 Upper QG1 VAL 77 - H SER 79 3.55 11 0.89 1.34 + + ++ +++ +*+ + peak 8189 QG2 VAL 77 - H SER 79 QG2 VAL 119 - QE TYR 352 Upper H GLU 81 - H LEU 84 3.92 7 0.81 1.16 +* + + + ++ peak 8204 QG1 VAL 77 - H TRP 372 Upper HA MET 83 - QD1 LEU 84 3.12 14 1.01 1.33 +*++++++ ++ +++ + peak 8316 Upper H LEU 87 - HA VAL 88 3.93 16 1.04 1.20 *+ +++++ ++++++++ + peak 376 Upper H LEU 89 - H GLU 113 2.72 20 1.82 1.96 +++++*++++++++++++++ peak 8312 H GLU 113 - H ALA 116 QD1 LEU 84 - QD1 LEU 373 Upper H GLN 91 - QD PHE 92 4.79 8 0.87 1.19 +++ *++ + + peak 1149 Upper H PHE 92 - HA LEU 93 4.33 18 1.03 1.15 +++++++*++++ + +++++ peak 428 Upper QD PHE 92 - HG3 GLN 101 3.36 13 0.88 1.65 ++ ++++ ++ +++ *+ peak 8278 H LEU 96 - HG3 GLN 101 QD1 LEU 73 - HG LEU 387 Upper HA LEU 96 - HG2 PRO 97 3.73 14 0.94 1.14 + + + + ++++*+++ + + peak 3408 Upper QD1 LEU 96 - HE21 GLN 101 2.99 6 0.79 1.56 + * ++ + + peak 8196 QG1 VAL 77 - QD1 LEU 373 Upper QD1 LEU 96 - HA VAL 104 3.71 19 1.15 1.36 ++++++++++*+++++ +++ peak 8216 QD2 LEU 62 - QE PHE 392 Upper QD2 LEU 96 - HG2 GLN 101 3.48 6 0.76 1.42 *+ ++ + + peak 8318 QD2 LEU 96 - QG GLN 105 HA GLN 82 - QD1 LEU 84 Upper QG2 ILE 100 - H VAL 104 3.52 18 1.11 1.51 + ++++++++++++++*+ + peak 8183 QG2 ILE 100 - H GLY 121 QD2 LEU 96 - QD TYR 352 Upper HG3 GLN 101 - QB ALA 102 4.48 14 1.10 1.66 +++ ++ ++++ ++*++ peak 4091 Upper QB GLU 114 - H ALA 116 3.51 19 1.08 1.28 +++++*+++++++++ ++++ peak 8135 QB ALA 116 - H GLN 359 Upper QB ALA 115 - H ALA 117 3.47 9 0.90 0.99 * ++ + +++ ++ peak 8247 QB LEU 84 - QD1 LEU 89 Upper HA ALA 355 - QG2 THR 356 4.28 18 1.06 1.19 +++++++++++ ++*++++ peak 2114 Upper H GLY 357 - H GLU 360 4.05 20 1.36 1.55 +++++++++++++++++*++ peak 8218 H GLN 59 - QD2 LEU 362 Upper HB2 PRO 358 - H VAL 419 3.84 6 0.45 1.10 * + + ++ + peak 123 HA CYS 369 - HE3 TRP 372 Upper H GLN 359 - H LEU 362 3.69 9 0.89 1.01 + + ++ *++++ peak 8294 HG3 GLN 91 - QD2 LEU 365 Upper H GLN 359 - HG LEU 362 4.04 8 0.86 1.28 + ++ + + + * + peak 8222 QD2 LEU 73 - QD2 LEU 387 Upper HA GLN 359 - QD2 LEU 362 3.33 13 0.85 1.10 ++++*+++ + + +++ peak 1601 QB ALA 355 - QB ALA 361 Upper QD2 LEU 362 - H GLN 391 3.19 19 1.11 1.41 ++++++++++ ++*++++++ peak 1083 QD2 LEU 362 - H ALA 415 HB2 MET 383 - H GLU 385 Upper QB GLN 371 - H LEU 373 2.98 20 1.47 1.78 ++++++++++++++++++*+ peak 8270 H LEU 373 - HG3 MET 383 QD1 LEU 73 - QD1 LEU 387 Upper HA TRP 372 - HD1 TRP 372 3.10 9 0.50 1.41 + + + ++ + *+ + peak 50 Upper HB2 TRP 372 - HZ3 TRP 372 4.00 8 1.17 1.87 * + + +++ ++ peak 212 Upper HB3 TRP 372 - HZ3 TRP 372 4.11 14 1.57 2.24 + ++++ ++++++ *+ + peak 214 Upper HD1 TRP 372 - HB3 LEU 373 3.94 8 0.73 1.19 ++ + +++* + peak 225 HD1 TRP 372 - QD1 LEU 386 Upper HD1 TRP 372 - QD2 LEU 373 4.25 6 0.53 1.24 + + +*+ + peak 227 Upper HE3 TRP 372 - HB3 LEU 373 4.11 14 1.06 1.67 + +++++++*+++ ++ peak 208 Upper QD1 LEU 373 - H LEU 386 3.61 8 0.62 1.39 + +* +++ + + peak 8175 QD TYR 52 - QB ALA 395 Upper HB3 ARG 374 - HA PRO 375 3.52 17 1.16 1.36 ++ + +++++++++++++* peak 2693 HA PRO 375 - HG LEU 384 Upper QG1 VAL 377 - H SER 379 3.55 11 0.91 1.19 * +++++++++ + peak 8189 QG2 VAL 377 - H SER 379 QE TYR 52 - QG2 VAL 419 Upper HA MET 383 - QD1 LEU 384 3.12 16 1.11 1.33 +++++++* ++ ++++++ peak 8316 Upper HG LEU 384 - H GLU 385 4.14 8 0.48 1.24 + + *+ + +++ peak 3021 Upper QD2 LEU 386 - QD1 LEU 387 2.40 6 0.60 1.35 + * + + + + peak 3049 Upper H LEU 387 - HA VAL 388 3.93 16 1.01 1.21 + *+++++++++++++ + peak 376 Upper H LEU 389 - HB2 PHE 392 3.51 9 0.87 1.24 + + + *+ +++ + peak 8135 H GLN 59 - QB ALA 416 Upper H LEU 389 - H GLU 413 2.72 20 1.82 1.94 ++++++++++*+++++++++ peak 8312 H GLU 413 - H ALA 416 QD1 LEU 73 - QD1 LEU 384 Upper HG LEU 389 - H GLU 390 3.93 6 0.58 1.20 ++ + * + + peak 1145 Upper H GLN 391 - QD PHE 392 4.79 10 0.91 1.18 + ++ + + +++ +* peak 1149 Upper H PHE 392 - HA LEU 393 4.33 19 1.04 1.21 +++*++++++++ +++++++ peak 428 Upper QD PHE 392 - HG3 GLN 401 3.36 7 0.84 1.52 + ++ +* + + peak 8278 H LEU 396 - HG3 GLN 401 HG LEU 87 - QD1 LEU 373 Upper H LEU 396 - HG LEU 396 3.38 6 0.34 1.21 + * +++ + peak 1185 Upper HA LEU 396 - HG2 PRO 397 3.73 9 0.84 1.15 +++ + ++ + * + peak 3408 Upper QD1 LEU 396 - HE21 GLN 401 2.99 12 1.02 1.64 ++ ++ + + +++*++ peak 8196 QD1 LEU 73 - QG1 VAL 377 Upper QD1 LEU 396 - HA VAL 404 3.71 18 1.11 1.39 ++*+++++++++++ +++ + peak 8216 QE PHE 92 - QD2 LEU 362 Upper QG2 ILE 400 - H VAL 404 3.52 18 1.16 1.40 +++++++++++++ *++++ peak 8183 QG2 ILE 400 - H GLY 421 QD TYR 52 - QD2 LEU 396 Upper HG3 GLN 401 - QB ALA 402 4.48 15 1.07 1.47 +++++ *+ +++++ +++ peak 4091 Upper QB GLU 414 - H ALA 416 3.51 18 1.03 1.22 ++ ++*+++++++++++ ++ peak 8135 H GLN 59 - QB ALA 416 Upper QB ALA 415 - H ALA 417 3.47 6 0.87 1.06 ++ * +++ peak 8247 QB LEU 384 - QD1 LEU 389 VdW HA2 GLY 39 - CD PRO 40 2.60 13 0.18 0.25 ++++ *+ +++++ ++ VdW CG PHE 47 - C PHE 47 2.90 15 0.21 0.25 *+++++ + ++ ++++++ VdW HZ PHE 47 - C LEU 87 2.50 8 0.15 0.38 * + ++ +++ + VdW CG HIS 51 - C HIS 51 2.90 16 0.22 0.25 ++++ + ++++++*+ ++ + VdW CD2 HIS 51 - C HIS 51 3.10 6 0.14 0.32 + + ++ * + VdW H TYR 52 - CB ALA 95 2.55 7 0.18 0.35 + + + + +*+ VdW CD1 TYR 52 - C TYR 52 3.10 8 0.15 0.41 + + +++ +* + VdW CD2 TYR 52 - C TYR 52 3.10 12 0.22 0.41 +++ *++ +++++ + VdW O PRO 58 - CB LEU 62 2.90 9 0.15 0.33 + + ++ + ++ +* VdW O PRO 58 - HB3 LEU 62 2.30 11 0.27 0.76 + ++++++ ++ +* VdW O GLU 60 - NE2 GLN 64 2.75 7 0.18 0.41 + *+++ + + VdW HA LEU 62 - CD1 LEU 65 2.60 8 0.14 0.44 + +++* + ++ VdW CD1 LEU 62 - O PRO 112 2.90 9 0.13 0.34 ++ ++ + *+ ++ VdW CD2 LEU 62 - O PRO 112 2.90 9 0.14 0.38 + *+++++ ++ VdW H GLN 64 - CG GLN 64 2.55 14 0.23 0.37 ++* ++++ +++ ++++ VdW H GLN 64 - HG2 GLN 64 1.95 15 0.26 0.49 +*+ ++ +++++ + ++++ VdW HA ARG 66 - SG CYS 69 2.80 12 0.22 0.52 +*+ + + +++ + +++ VdW CG GLU 67 - C GLU 67 2.90 13 0.19 0.24 + ++++++ ++*+ + + VdW SG CYS 69 - HB3 LEU 84 2.80 7 0.16 0.52 + * ++++ + VdW O ARG 70 - N ARG 74 2.75 11 0.19 0.43 ++ ++ + + +++ + * VdW CG TRP 72 - C TRP 72 2.90 11 0.16 0.25 +++ * ++ ++ + ++ VdW CG TRP 72 - N LEU 73 3.05 9 0.18 0.43 + + + +++* ++ VdW CD1 TRP 72 - C TRP 72 3.10 15 0.34 0.59 ++++++ ++ *+ ++ +++ VdW N LEU 73 - HG LEU 73 2.45 10 0.15 0.31 ++ + ++ + *+ ++ VdW H LEU 73 - CG LEU 73 2.55 10 0.13 0.32 ++ + ++ + ++ *+ VdW H LEU 73 - HG LEU 73 1.95 10 0.20 0.56 ++ + ++ + ++ +* VdW CB LEU 73 - HG2 MET 83 2.60 8 0.13 0.40 ++ + + * + ++ VdW O LEU 73 - O ARG 74 2.60 9 0.21 0.51 +++ ++ + + * + VdW HA ARG 74 - CD PRO 75 2.60 14 0.21 0.31 + + ++++++++* +++ VdW C ARG 74 - H GLU 76 2.45 18 0.29 0.38 +*+++ ++++++++++ +++ VdW CG GLU 76 - C GLU 76 2.90 11 0.17 0.24 + +++*+ ++ + ++ VdW C VAL 77 - HG3 ARG 78 2.50 10 0.14 0.28 ++++ + +*+++ VdW CB ARG 78 - N SER 79 2.85 14 0.20 0.21 + ++++++++++ + * + VdW CB ARG 78 - H SER 79 2.55 20 0.38 0.40 +++++++++++++++++*++ VdW HB2 ARG 78 - H SER 79 1.95 10 0.20 0.33 +*+++ + ++++ VdW O SER 79 - HB2 MET 83 2.30 8 0.15 0.46 + + ++ *+ ++ VdW O LYS 80 - N LEU 84 2.75 6 0.13 0.37 * + ++ ++ VdW O LYS 80 - CG LEU 84 2.90 6 0.14 0.33 *+ ++ + + VdW O LYS 80 - HG LEU 84 2.30 15 0.27 0.55 + +*+++++++++ +++ VdW O GLU 81 - HB3 GLU 85 2.30 16 0.26 0.46 ++++ + +++++*++++ + VdW C GLN 82 - HG2 GLU 85 2.50 15 0.23 0.36 ++++ + + ++++*++++ VdW CB MET 83 - CE MET 83 3.00 7 0.12 0.25 ++ ++ * ++ VdW HB2 MET 83 - CE MET 83 2.60 8 0.16 0.45 ++ * ++++ + VdW O MET 83 - CG LEU 86 2.90 7 0.15 0.53 + ++ ++ *+ VdW O MET 83 - HG LEU 86 2.30 6 0.18 0.84 + +++ *+ VdW O MET 83 - CD1 LEU 86 2.90 11 0.16 0.49 + + +++ + + *+ ++ VdW O MET 83 - CD2 LEU 86 2.90 11 0.26 0.70 + + +++*+ +++ + VdW N LEU 84 - CD2 LEU 84 3.05 8 0.18 0.53 + + + *++ + + VdW H LEU 84 - CG LEU 84 2.55 7 0.12 0.29 +* ++ + ++ VdW HA LEU 84 - CD2 LEU 87 2.60 6 0.17 0.78 + + + + + * VdW O LEU 84 - N LEU 87 2.75 6 0.14 0.28 + * + + ++ VdW CA LEU 87 - CD1 LEU 87 3.00 11 0.15 0.26 ++ + + + ++ ++ * + VdW HA LEU 87 - CD1 LEU 87 2.60 6 0.12 0.44 + * + + + + VdW H VAL 88 - CG2 VAL 88 2.55 6 0.12 0.37 * +++ ++ VdW HB VAL 88 - HG3 PRO 112 2.00 7 0.14 0.44 +++ ++ + * VdW CG2 VAL 88 - HG3 PRO 112 2.60 6 0.09 0.32 + + + + + * VdW O VAL 88 - N PHE 92 2.75 15 0.28 0.55 +++ + + + +*++++++ + VdW O VAL 88 - H PHE 92 1.80 14 0.25 0.45 +++ + + + ++++*+ + + VdW HB2 LEU 89 - HD3 PRO 112 2.00 7 0.16 0.31 + + + + + * + VdW O PHE 92 - HG LEU 96 2.30 8 0.16 0.36 + + ++++ * + VdW O LEU 93 - CD1 LEU 96 2.90 10 0.16 0.38 + + + + ++++ * + VdW N LEU 96 - HG LEU 96 2.45 13 0.19 0.34 + + + + ++*+++++ + VdW CB LEU 96 - CD PRO 97 3.20 11 0.17 0.33 + + + + +++ *++ + VdW CB LEU 96 - HD2 PRO 97 2.60 13 0.23 0.42 + + + + ++++*+++ + VdW CB LEU 96 - CD1 ILE 100 3.20 7 0.14 0.29 + * + + + + + VdW HB3 LEU 96 - HD2 PRO 97 2.00 13 0.20 0.43 * + + + ++++++++ + VdW O LEU 96 - NE2 GLN 101 2.75 12 0.25 0.55 ++ + * +++ +++ ++ VdW HG2 PRO 97 - CG1 ILE 100 2.60 10 0.22 0.44 + + *+ + + + +++ VdW O PRO 97 - CB GLN 101 2.90 10 0.25 0.68 ++ + + * + + + ++ VdW O PRO 97 - HB2 GLN 101 2.30 18 0.42 0.62 ++ ++++*+++++++++ ++ VdW O ILE 100 - N ARG 103 2.75 11 0.20 0.33 + ++* +++ + ++ + VdW O ILE 100 - N VAL 104 2.75 13 0.22 0.36 ++ ++ + + ++ +*+++ VdW O ILE 100 - H VAL 104 1.80 14 0.23 0.38 ++ ++ + + ++++*+++ VdW O GLN 101 - HG11 VAL 104 2.30 6 0.08 0.27 ++* + + + VdW CB GLN 107 - N ARG 108 2.85 8 0.11 0.20 + * + + ++ + + VdW CB GLN 107 - H ARG 108 2.55 11 0.21 0.40 ++ * ++ + ++++ + VdW HB3 GLN 107 - H ARG 108 1.95 6 0.12 0.34 + * + + + + VdW CG GLU 114 - C GLU 114 2.90 6 0.07 0.24 +++ + *+ VdW HG3 GLU 114 - C GLU 114 2.50 6 0.11 0.45 *++ + ++ VdW O ALA 115 - HG LEU 118 2.30 13 0.25 0.46 * ++++++++ ++++ VdW H LEU 118 - CG LEU 118 2.55 19 0.30 0.35 +++++++++++++++++* + VdW H LEU 118 - HG LEU 118 1.95 6 0.16 0.28 ++ + +* + VdW O VAL 119 - CG ARG 123 2.90 8 0.16 0.34 +++ + +++ * VdW CD1 LEU 122 - C LEU 122 3.10 6 0.12 0.28 +++ * + + VdW H ARG 123 - CG ARG 123 2.55 7 0.11 0.40 +* + + ++ + VdW HA2 GLY 339 - CD PRO 340 2.60 13 0.18 0.26 +++ +++ ++* + +++ VdW CG PHE 347 - C PHE 347 2.90 17 0.22 0.25 ++ +++++++++*++ +++ VdW CD2 PHE 347 - C PHE 347 3.10 6 0.10 0.42 + ++ * + + VdW CG HIS 351 - C HIS 351 2.90 8 0.19 0.24 ++ ++++ + * VdW CD2 HIS 351 - C HIS 351 3.10 7 0.15 0.31 ++ * + + + + VdW H TYR 352 - CB ALA 395 2.55 8 0.17 0.37 ++ + +++ + * VdW CD1 TYR 352 - C TYR 352 3.10 7 0.12 0.41 + ++ ++ * + VdW CD2 TYR 352 - C TYR 352 3.10 13 0.25 0.51 * + ++ ++ ++ +++++ VdW OG1 THR 356 - HG2 GLU 360 2.30 9 0.20 0.44 + ++ + ++*+ + VdW CB PRO 358 - CG2 VAL 419 3.20 6 0.09 0.24 + + *+ + + VdW HB3 PRO 358 - CG2 VAL 419 2.60 6 0.09 0.32 + * ++ + + VdW CD1 LEU 362 - O PRO 412 2.90 12 0.19 0.37 + ++ +++*++ ++ + VdW CD1 LEU 362 - CB ALA 416 3.20 6 0.12 0.28 + + + *++ VdW CD2 LEU 362 - HB2 PRO 412 2.60 8 0.13 0.34 +* ++++ + + VdW N GLN 364 - HG2 GLN 364 2.45 6 0.12 0.40 + *++ + + VdW H GLN 364 - CG GLN 364 2.55 13 0.22 0.37 +++++ + +++ + + *+ VdW H GLN 364 - HG2 GLN 364 1.95 15 0.26 0.48 ++ +*+ + +++++ ++++ VdW CG GLU 367 - C GLU 367 2.90 10 0.19 0.24 + +++++ + +* + VdW SG CYS 369 - N ARG 370 3.25 6 0.12 0.50 * + ++++ VdW SG CYS 369 - HB3 LEU 384 2.80 7 0.12 0.35 + +*++ ++ VdW O ARG 370 - N ARG 374 2.75 10 0.19 0.47 + + ++ + +*+ + + VdW CG TRP 372 - C TRP 372 2.90 9 0.12 0.25 + + ++ + *+ ++ VdW CG TRP 372 - N LEU 373 3.05 7 0.14 0.38 + + +* ++ + VdW CD1 TRP 372 - C TRP 372 3.10 11 0.23 0.50 + + ++ *+ +++ ++ VdW O LEU 373 - O ARG 374 2.60 11 0.20 0.50 ++ +*++ ++ + ++ VdW HA ARG 374 - CD PRO 375 2.60 15 0.22 0.31 +++ +++++++++ + +* VdW C ARG 374 - H GLU 376 2.45 18 0.31 0.38 + ++++++ +++++*+++++ VdW CG GLU 376 - C GLU 376 2.90 8 0.14 0.24 + + + *+ + + + VdW CB ARG 378 - N SER 379 2.85 13 0.20 0.21 * + ++ + + +++++++ VdW CB ARG 378 - H SER 379 2.55 20 0.38 0.40 ++*+++++++++++++++++ VdW HB2 ARG 378 - H SER 379 1.95 7 0.17 0.30 *++ + + + + VdW O SER 379 - HB2 MET 383 2.30 7 0.16 0.45 + * + ++++ VdW O LYS 380 - N LEU 384 2.75 6 0.13 0.38 + + + ++* VdW O LYS 380 - HB2 LEU 384 2.30 6 0.10 0.43 + + *+++ VdW O LYS 380 - HG LEU 384 2.30 9 0.17 0.55 ++ *+ +++ ++ VdW O GLU 381 - HB3 GLU 385 2.30 10 0.18 0.47 + + + ++++* ++ VdW C GLN 382 - HG2 GLU 385 2.50 14 0.22 0.39 ++ + ++ ++ * ++++++ VdW HB2 MET 383 - CE MET 383 2.60 7 0.14 0.42 + + * +++ + VdW O MET 383 - CG LEU 386 2.90 7 0.14 0.55 + +*++++ VdW O MET 383 - HG LEU 386 2.30 9 0.19 0.66 ++ +*++++ + VdW O MET 383 - CD1 LEU 386 2.90 8 0.17 0.55 + ++*++++ VdW O MET 383 - CD2 LEU 386 2.90 9 0.16 0.49 +*++++ + + + VdW N LEU 384 - CD1 LEU 384 3.05 6 0.12 0.40 + *+ +++ VdW N LEU 384 - CD2 LEU 384 3.05 6 0.12 0.31 + ++* ++ VdW HA LEU 384 - CD2 LEU 387 2.60 6 0.13 0.59 + + + + +* VdW O LEU 384 - N LEU 387 2.75 7 0.12 0.40 +*+ ++ ++ VdW O LEU 384 - N VAL 388 2.75 10 0.21 0.44 ++ + ++ +++ +* VdW O GLU 385 - HB3 LEU 389 2.30 7 0.13 0.47 ++ *+ ++ + VdW HB VAL 388 - HG3 PRO 412 2.00 7 0.12 0.37 ++ *+ + ++ VdW O VAL 388 - N PHE 392 2.75 13 0.26 0.51 + ++++ +++++ ++ * VdW O VAL 388 - H PHE 392 1.80 12 0.22 0.42 + + *+ ++++++ + + VdW HB2 LEU 389 - HD3 PRO 412 2.00 9 0.17 0.34 * ++++ + + + + VdW O PHE 392 - HG LEU 396 2.30 9 0.16 0.38 *+ ++++ + + + VdW O LEU 393 - CD1 LEU 396 2.90 9 0.12 0.30 +++ + ++ * + + VdW N LEU 396 - HG LEU 396 2.45 9 0.14 0.32 ++* + ++ + + + VdW HA LEU 396 - CD PRO 397 2.60 7 0.10 0.22 + + * + + ++ VdW CB LEU 396 - CD PRO 397 3.20 6 0.10 0.35 + + ++ + * VdW CB LEU 396 - HD2 PRO 397 2.60 9 0.14 0.44 +++ + ++ + * + VdW CB LEU 396 - CD1 ILE 400 3.20 7 0.11 0.25 +++ + * + + VdW HB3 LEU 396 - HD2 PRO 397 2.00 10 0.15 0.33 +++*+ ++ + + + VdW O LEU 396 - NE2 GLN 401 2.75 9 0.17 0.50 * + ++ ++ ++ + VdW HG2 PRO 397 - CG1 ILE 400 2.60 10 0.19 0.51 + + + +++++ + * VdW HG2 PRO 397 - HG13 ILE 400 2.00 7 0.13 0.41 ++ + ++ + * VdW O PRO 397 - CB GLN 401 2.90 15 0.35 0.63 ++ ++++ + +* ++++++ VdW O PRO 397 - HB2 GLN 401 2.30 19 0.47 0.66 + ++++++++++++++*+++ VdW O ILE 400 - N ARG 403 2.75 9 0.19 0.25 +++ + +++* + VdW O ILE 400 - N VAL 404 2.75 14 0.24 0.39 ++ +++++++ + + ++ * VdW O ILE 400 - H VAL 404 1.80 17 0.26 0.40 ++ +++++++++ + ++++* VdW HE21 GLN 401 - C GLN 401 2.45 7 0.10 0.52 + ++ * + ++ VdW O GLN 401 - HG11 VAL 404 2.30 6 0.08 0.25 + * + +++ VdW CB GLN 407 - N ARG 408 2.85 6 0.16 0.20 + + *+ + + VdW CB GLN 407 - H ARG 408 2.55 16 0.30 0.40 +++++*+ +++ + +++++ VdW O ALA 415 - HG LEU 418 2.30 9 0.19 0.33 *+ ++ + ++++ VdW H LEU 418 - CG LEU 418 2.55 19 0.29 0.34 +++++++++++*+++ ++++ VdW CG2 VAL 419 - N ASP 420 3.05 8 0.17 0.29 + + + + + *+ + VdW O VAL 419 - CG ARG 423 2.90 9 0.16 0.26 ++++++++ * VdW CD1 LEU 422 - C LEU 422 3.10 10 0.16 0.27 + + +++ + +* ++ Angle PSI LEU 45 -52.00 -32.00 11 6.14 13.32 ++ + ++++ ++ +* Angle PHI PHE 47 -74.00 -54.00 12 7.60 15.12 ++* ++++++++ + Angle PSI PHE 47 -49.00 -29.00 7 3.76 10.70 + *+ +++ + Angle PSI CYS 49 -51.00 -5.00 14 6.52 12.10 + ++ +++++*++ + ++ Angle PSI HIS 51 99.00 143.00 8 2.84 6.35 + +* ++ + + + Angle PSI TYR 52 120.00 140.00 7 3.79 8.32 + +* + + + + Angle PSI THR 56 -15.00 15.00 14 7.52 18.43 +++ ++*+ + + +++ ++ Angle PSI PRO 58 -41.00 -31.00 12 6.55 15.60 + +++ + ++ ++*++ Angle PSI ALA 61 -53.00 -33.00 7 2.85 10.14 + ++ +* ++ Angle PSI LEU 68 -52.00 -32.00 8 4.71 13.44 +* + + ++ ++ Angle PHI ARG 70 -73.00 -53.00 6 3.06 9.29 ++*+ + + Angle PHI GLN 71 -76.00 -56.00 7 4.62 18.00 +++++ + * Angle PHI GLU 76 -78.00 -58.00 9 4.40 11.04 + + + ++ + * + + Angle PHI SER 79 -113.00 -71.00 14 7.55 14.84 + ++ ++ +++ ++*+++ Angle PSI SER 79 155.00 175.00 13 7.47 16.34 ++ ++++ *+ + ++++ Angle PHI LYS 80 -69.00 -49.00 8 6.34 29.40 +++ ++ *+ + Angle PHI GLU 81 -73.00 -53.00 10 6.60 29.39 +++ ++ +++ +* Angle PSI GLU 81 -50.00 -30.00 11 4.95 12.80 + ++ + + + +++*+ Angle PHI GLN 82 -76.00 -56.00 17 12.23 22.74 ++ +++++ *++ +++++++ Angle PHI MET 83 -75.00 -55.00 17 13.44 23.67 ++++*+ +++ ++ ++++++ Angle PSI MET 83 -52.00 -32.00 8 5.66 17.42 + ++ ++ * ++ Angle PHI LEU 84 -73.00 -53.00 14 8.64 18.35 ++++ + + *++++ ++ + Angle PSI LEU 84 -52.00 -32.00 12 7.11 17.36 + + + ++* + ++ + ++ Angle PHI GLU 85 -75.00 -55.00 6 3.90 8.88 + + + + + * Angle PSI GLU 85 -54.00 -34.00 16 10.01 20.27 + +* + ++++++++++ ++ Angle PHI LEU 86 -74.00 -54.00 20 12.36 28.73 ++++++++++++++*+++++ Angle PSI LEU 86 -51.00 -31.00 14 9.42 28.56 ++ + +++ ++ *+++++ Angle PHI LEU 87 -77.00 -57.00 20 23.53 35.96 +++++++++*++++++++++ Angle PSI LEU 87 -51.00 -31.00 11 6.61 16.32 + + + + ++ +++* + Angle PSI VAL 88 -55.00 -35.00 18 10.56 31.48 +++++++++ ++++*+++ + Angle PHI LEU 89 -70.00 -50.00 10 5.04 8.15 + + +*+++ ++ + Angle PSI LEU 89 -57.00 -37.00 6 3.81 7.06 *+ + + ++ Angle PHI GLN 91 -74.00 -54.00 20 13.99 19.23 +++++++++++++++*++++ Angle PHI GLY 94 -80.00 -56.00 14 10.30 19.00 * + + + ++++++++ + + Angle PSI GLY 94 -46.00 -8.00 8 3.62 8.82 + * + + + ++ + Angle PSI PRO 97 132.20 154.90 14 5.46 12.18 + +++ + ++ +++ + +*+ Angle PSI PRO 98 -46.00 -28.00 18 13.25 22.79 +++*+ +++++++++++ ++ Angle PHI GLU 99 -76.00 -56.00 11 5.92 15.77 + *+ +++ ++++ + Angle PHI ILE 100 -73.00 -53.00 20 22.13 32.00 +*++++++++++++++++++ Angle PHI GLN 101 -71.00 -51.00 19 10.32 14.40 ++*++++++++++++++ ++ Angle PHI ALA 102 -72.00 -52.00 11 4.48 9.46 + + + * + ++ +++ + Angle PHI VAL 104 -77.00 -57.00 6 4.05 6.84 ++* + + + Angle PHI GLU 113 -75.00 -55.00 8 3.77 8.34 + + + +++ * + Angle PHI GLU 114 -74.00 -54.00 8 4.09 7.29 + ++++ *+ + Angle PSI ALA 115 -49.00 -29.00 15 6.76 11.27 +++ *++++++++ ++ + Angle PSI ALA 116 -50.00 -30.00 12 5.23 8.60 + ++ ++++ + + +* + Angle PHI ALA 117 -74.00 -54.00 8 3.97 8.50 + + +++ + *+ Angle PHI ASP 120 -69.00 -49.00 13 6.90 12.91 + +*+ ++++ + ++++ Angle PSI PRO 340 -35.00 -19.00 9 4.46 8.75 * + + ++ ++ + + Angle PSI LEU 345 -52.00 -32.00 12 5.41 11.96 + +* +++ ++++ ++ Angle PHI PHE 347 -74.00 -54.00 13 7.63 15.96 ++ + +*+ + ++++ ++ Angle PSI PHE 347 -49.00 -29.00 9 5.19 16.70 +++ * + + +++ Angle PSI CYS 349 -51.00 -5.00 18 7.11 9.01 ++++++ ++++*+++++++ Angle PSI TYR 352 120.00 140.00 6 3.75 8.01 + + * + ++ Angle PSI THR 356 -15.00 15.00 11 6.07 13.23 ++ + +++ + *+ ++ Angle PSI PRO 358 -41.00 -31.00 19 8.11 17.89 + +++++++++++++++*++ Angle PSI ALA 361 -53.00 -33.00 11 5.16 10.57 +++ ++++* ++ + Angle PHI ALA 363 -76.00 -56.00 6 2.87 7.82 ++ ++ + * Angle PHI LEU 365 -71.00 -51.00 9 4.29 11.20 ++ +++++ * + Angle PSI LEU 368 -52.00 -32.00 6 3.21 9.83 ++* ++ + Angle PSI ARG 370 -51.00 -31.00 7 3.19 11.22 + + + + + +* Angle PHI GLN 371 -76.00 -56.00 10 4.96 12.09 ++ + + +* ++ ++ Angle PHI GLU 376 -78.00 -58.00 11 5.12 9.69 + ++ + + *+ ++ ++ Angle PHI SER 379 -113.00 -71.00 15 6.71 15.45 ++++ +++*+ ++++++ Angle PSI SER 379 155.00 175.00 14 7.58 14.93 +++ ++ +++ ++ +++* Angle PHI LYS 380 -69.00 -49.00 6 5.22 30.87 +++ * + + Angle PHI GLN 382 -76.00 -56.00 15 9.73 18.16 ++ + + ++*++++++++ Angle PHI MET 383 -75.00 -55.00 19 15.49 22.81 ++ +++++++++++*+++++ Angle PSI MET 383 -52.00 -32.00 11 6.70 19.53 + ++ + +* + ++++ Angle PHI LEU 384 -73.00 -53.00 12 7.20 18.55 ++ ++ +* +++ + ++ Angle PSI LEU 384 -52.00 -32.00 8 5.81 18.35 * ++ ++++ + Angle PHI GLU 385 -75.00 -55.00 8 3.71 12.05 + + *+ ++ ++ Angle PSI GLU 385 -54.00 -34.00 16 11.29 23.55 ++++++ + +++++++ *+ Angle PHI LEU 386 -74.00 -54.00 18 12.84 27.21 ++*+++++ + +++++++++ Angle PSI LEU 386 -51.00 -31.00 10 6.34 16.61 ++++++ + ++ * Angle PHI LEU 387 -77.00 -57.00 20 24.30 38.47 +*++++++++++++++++++ Angle PSI LEU 387 -51.00 -31.00 8 5.73 16.94 + * + + ++ ++ Angle PSI VAL 388 -55.00 -35.00 15 7.48 15.32 +++ ++++++*++ ++ + Angle PHI LEU 389 -70.00 -50.00 11 4.68 9.47 *++ + ++ + + + + + Angle PHI GLN 391 -74.00 -54.00 20 14.73 22.64 ++++++*+++++++++++++ Angle PSI GLN 391 -46.00 -26.00 8 3.81 10.48 + + + + ++ + * Angle PHI GLY 394 -80.00 -56.00 9 5.47 15.63 +++ + ++ + * + Angle PSI GLY 394 -46.00 -8.00 6 2.57 7.43 ++ ++ + * Angle PSI PRO 397 132.20 154.90 13 5.66 10.96 +++*+++ + + + +++ Angle PSI PRO 398 -46.00 -28.00 19 15.05 21.59 +++++++++++++++++*+ Angle PHI GLU 399 -76.00 -56.00 10 7.75 16.75 +* +++ + + +++ Angle PHI ILE 400 -73.00 -53.00 20 23.87 34.56 +++++++++++++*++++++ Angle PHI GLN 401 -71.00 -51.00 20 9.42 12.16 +++*++++++++++++++++ Angle PHI ALA 402 -72.00 -52.00 16 6.46 11.23 ++++++++ + + +++++* Angle PHI GLU 413 -75.00 -55.00 9 4.19 9.39 + + + +++* + + Angle PSI ALA 415 -49.00 -29.00 12 6.03 12.40 *++++++ + ++ + + Angle PSI ALA 416 -50.00 -30.00 11 5.48 8.38 +* + +++ + + + ++ Angle PHI ALA 417 -74.00 -54.00 10 4.64 7.31 *+ + ++++ +++ Angle PHI ASP 420 -69.00 -49.00 15 8.69 16.50 + +++++++++ ++ ++* 66 violated distance constraints. 94 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.78 +/- 0.18 A (0.53..1.20 A) Average heavy atom RMSD to mean : 1.20 +/- 0.13 A (1.03..1.53 A)