Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 133.52 110 0.1136 8.00 68 66.8 0.52 29 3.5490 25.52 2 134.64 111 0.1140 7.88 85 67.1 0.50 27 3.5340 27.93 3 136.54 113 0.1144 8.02 82 71.3 0.54 38 3.8259 27.64 4 136.82 119 0.1083 7.15 101 80.7 0.45 43 4.5695 27.11 5 137.10 119 0.1115 7.78 83 70.9 0.49 42 4.0012 27.79 6 137.54 116 0.1141 7.89 75 70.4 0.57 33 3.7781 29.04 7 137.86 123 0.1138 7.93 83 70.1 0.49 31 3.4752 26.02 8 137.97 120 0.1120 7.79 89 71.2 0.47 34 3.7905 27.38 9 138.21 118 0.1145 8.15 83 72.1 0.57 29 3.5757 27.34 10 138.26 121 0.1117 7.70 106 76.4 0.52 32 3.8741 28.70 11 138.28 111 0.1147 8.00 78 70.9 0.52 28 3.6952 27.66 12 138.34 117 0.1119 7.76 105 79.8 0.59 35 4.0125 25.96 13 138.36 121 0.1121 7.81 83 77.5 0.47 36 4.1658 29.93 14 138.64 113 0.1149 8.12 70 69.3 0.55 33 3.7225 23.89 15 138.66 125 0.1119 7.56 105 81.8 0.50 38 4.2377 26.22 16 139.12 119 0.1136 7.86 78 69.3 0.50 30 3.8927 30.97 17 139.19 108 0.1136 7.87 81 70.5 0.49 32 4.0919 29.20 18 139.21 132 0.1125 7.68 81 75.2 0.50 34 4.2171 30.30 19 139.29 116 0.1127 7.68 91 76.0 0.50 42 4.1644 27.88 20 139.40 121 0.1127 7.81 93 77.2 0.53 36 4.0763 27.83 Ave 137.85 118 0.1129 7.82 86 73.2 0.51 34 3.9125 27.72 +/- 1.49 6 0.0015 0.21 11 4.4 0.04 5 0.2775 1.67 Min 133.52 108 0.1083 7.15 68 66.8 0.45 27 3.4752 23.89 Max 139.40 132 0.1149 8.15 106 81.8 0.59 43 4.5695 30.97 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - QE PHE 47 5.50 9 0.23 0.52 +* + ++++ + + peak 1988 Upper H ARG 44 - HE1 TRP 72 5.50 11 0.21 0.47 ++++ +* +++++ peak 1370 Upper HA ARG 44 - QE PHE 47 5.50 13 0.24 0.49 ++ + + + +++ ++++* peak 1843 Upper QG ARG 44 - HZ2 TRP 72 4.69 6 0.13 0.47 + + + * + + peak 199 Upper QD ARG 44 - QE PHE 47 5.34 9 0.20 0.66 ++ + + ++ ++* peak 1838 Upper QD ARG 44 - QB LEU 89 5.18 6 0.11 0.69 + +* ++ + peak 1820 Upper HE ARG 44 - QB LEU 89 5.34 10 0.22 0.59 + +++* ++ +++ peak 653 Upper QD PHE 47 - HG LEU 65 4.18 11 0.40 1.05 +*++ ++++ + + + peak 305 Upper QD PHE 47 - QQD LEU 387 4.36 8 0.15 0.51 + + +*+ +++ peak 304 Upper QD PHE 47 - H GLN 391 5.20 18 0.87 1.19 +++ ++++++++++ +*+++ peak 97 Upper QE PHE 47 - QQD LEU 62 5.44 20 0.50 0.76 *+++++++++++++++++++ peak 2310 Upper QE PHE 47 - HG LEU 65 4.18 6 0.12 0.42 +++ + * + peak 317 Upper HZ PHE 47 - H VAL 388 5.03 6 0.11 0.35 * ++ + + + peak 321 Upper HZ PHE 47 - QG1 VAL 388 4.18 6 0.12 0.48 * + + + ++ peak 293 Upper HZ PHE 47 - HA GLN 391 4.92 20 0.65 1.03 +++*++++++++++++++++ peak 87 Upper HE ARG 48 - HH2 TRP 72 5.10 11 0.27 1.38 + *+ + ++ +++ ++ peak 134 Upper H PHE 50 - QQD LEU 65 4.75 7 0.14 0.45 + + *+ +++ peak 779 Upper HA PHE 50 - QQD LEU 65 5.44 6 0.11 0.35 +* + ++ + peak 2035 Upper HB3 PHE 50 - QB ALA 395 5.50 12 0.28 0.69 ++ *+ + + ++ ++++ peak 2008 Upper QD PHE 50 - HG LEU 65 3.88 9 0.18 0.59 ++ + ++ * +++ peak 283 Upper QE PHE 50 - QG GLU 53 4.22 9 0.24 0.71 + * + + ++ +++ peak 265 Upper QE PHE 50 - QB GLN 64 4.21 12 0.27 0.64 ++ *+ + + ++ ++++ peak 264 Upper QE PHE 50 - QQD LEU 68 4.35 17 0.32 0.57 ++++++ +++ ++ ++*+++ peak 269 Upper QE PHE 50 - HA PHE 392 4.95 7 0.24 1.16 + + + + * + + peak 84 Upper H HIS 51 - QQD LEU 65 5.44 11 0.28 0.76 +* ++ + + ++ ++ + peak 2406 Upper HB2 HIS 51 - HD2 HIS 51 3.72 11 0.13 0.23 ++ + + +++* + + + peak 335 Upper HA TYR 52 - HA PRO 58 5.50 9 0.18 0.47 ++ + ++ * +++ peak 978 Upper QD TYR 52 - QG2 THR 56 4.93 20 0.66 0.84 ++++++++++++++*+++++ peak 248 Upper QD TYR 52 - QD PHE 392 4.68 14 0.43 0.85 + ++ + ++*+ ++++++ peak 8345 Upper QD TYR 52 - QB LEU 396 3.72 14 0.34 0.70 +++++++++++* ++ peak 249 Upper QD TYR 52 - QD1 LEU 396 4.81 6 0.12 0.29 +*++ + + peak 251 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.69 0.89 +++++*++++++++++++++ peak 243 Upper QD TYR 52 - QG PRO 397 3.39 10 0.20 0.38 +++ * + ++ +++ peak 243 Upper QD TYR 52 - HB ILE 400 4.73 19 0.42 0.65 +++ ++++++++++++*+++ peak 8342 Upper QE TYR 52 - QD PRO 58 3.81 7 0.15 0.38 + + + + +*+ peak 48 Upper QE TYR 52 - QB ALA 61 3.25 13 0.29 0.72 + +++++++ *+ ++ + peak 233 Upper QB GLU 53 - QG2 THR 56 3.79 14 0.40 0.68 +++ + + + +*+ +++++ peak 1767 Upper QB GLU 53 - QB ALA 61 4.54 20 0.71 1.00 +++++++++++++*++++++ peak 8142 Upper QG GLU 53 - QB ALA 55 4.11 10 0.23 0.54 + *+ ++++ + + + peak 2077 Upper QG GLU 53 - HB THR 56 4.56 11 0.25 0.46 * + + + ++ +++++ peak 2103 Upper QG GLU 53 - QG2 THR 56 4.02 14 0.42 0.90 + +++++ + + +*++++ peak 1766 Upper QG GLU 53 - H GLY 57 4.63 20 0.36 0.57 ++++++*+++++++++++++ peak 823 Upper QG GLU 54 - H ALA 55 4.08 7 0.15 0.42 + + +++ * + peak 809 Upper HA THR 56 - HB THR 56 2.50 20 0.33 0.47 ++++++++++*+++++++++ peak 110 Upper HA THR 56 - HB3 GLU 60 5.50 18 0.59 0.82 +++ ++ ++*++++++++++ peak 2109 Upper QG2 THR 56 - QB ALA 61 4.03 20 1.17 1.26 +++++++++++++++++++* peak 1600 Upper QG2 THR 56 - H LEU 62 5.50 20 0.63 0.74 ++++++++*+++++++++++ peak 1774 Upper QG2 THR 56 - QE2 GLN 64 3.98 7 0.15 0.47 * + + + + + + peak 1772 Upper HA PRO 58 - QB ALA 61 3.85 8 0.14 0.38 + ++ +* + + + peak 1605 Upper H GLN 59 - H LEU 62 5.33 20 0.57 0.72 ++++++++++++*+++++++ peak 161 Upper H GLN 59 - QB LEU 62 5.32 16 0.42 0.75 +++++ +*++++ +++++ peak 838 Upper HA GLN 59 - H LEU 62 4.06 7 0.17 0.48 + ++ + * + + peak 1394 Upper HA GLN 59 - HB2 LEU 62 4.56 19 0.40 0.77 ++++++++*++++ ++++++ peak 2198 Upper QB GLN 59 - H LEU 62 5.50 14 0.27 0.55 ++++ +++*++ +++ + peak 2214 Upper H GLU 60 - QG GLU 60 3.73 9 0.14 0.34 + ++ ++ * + ++ peak 860 Upper H GLU 60 - H LEU 62 4.61 20 0.56 0.74 +++++++++++++++*++++ peak 175 Upper HA GLU 60 - H ALA 63 3.85 18 0.37 0.66 ++++++++ +++++ *++++ peak 389 Upper HA ALA 61 - QG GLN 64 4.15 12 0.27 0.62 ++ + ++++ +++ + * peak 2349 Upper HA ALA 61 - HE22 GLN 64 4.90 10 0.22 0.60 + ++ + ++ *++ + peak 1407 Upper QB ALA 61 - QQD LEU 62 3.91 11 0.23 0.54 + + + + ++++* + + peak 8209 Upper QB ALA 61 - QD1 LEU 62 5.09 9 0.16 0.25 + + *+ ++ ++ + peak 1596 Upper QB ALA 61 - HG LEU 65 4.76 7 0.19 0.68 + + *+ +++ peak 8144 Upper H LEU 62 - QE PHE 92 4.92 20 7.82 8.15 ++++++++*+++++++++++ peak 132 Upper HA LEU 62 - QD2 LEU 62 3.78 18 0.31 0.35 ++++++++ +*+++ +++++ peak 779 Upper HA LEU 62 - QE PHE 392 5.50 18 0.39 0.62 +++ ++++++++++ ++*++ peak 4155 Upper QQD LEU 62 - HG LEU 65 5.06 14 0.41 0.97 + +++ + + ++++* +++ peak 2375 Upper QD1 LEU 62 - QE PHE 392 4.55 18 0.56 1.06 ++++++++ +++++ *++++ peak 8307 Upper QD1 LEU 62 - QB ALA 416 3.83 9 0.19 0.42 + +++++ * ++ peak 8301 Upper QD2 LEU 62 - H LEU 65 5.50 18 0.51 0.89 +++*++++ +++++ +++++ peak 2315 Upper HA ALA 63 - H GLU 67 4.15 20 0.88 1.06 ++++++++++++++++++*+ peak 214 Upper QQD LEU 65 - QD PHE 392 3.57 11 0.25 0.62 + + + + ++ ++*++ peak 8289 Upper QD2 LEU 65 - QD PHE 392 4.71 11 0.54 1.41 ++++ ++++ + + * peak 2402 Upper H GLU 67 - QD2 LEU 68 5.09 13 0.22 0.32 * ++ + ++++ +++++ peak 956 Upper H GLU 67 - H ARG 70 4.80 20 0.38 0.52 +++++++++*++++++++++ peak 195 Upper HA GLU 67 - HD2 ARG 70 5.23 12 0.23 0.42 + ++ ++ ++++* + + peak 2593 Upper QD2 LEU 68 - H CYS 69 4.61 9 0.18 0.24 + ++ + ++++* peak 2535 Upper QG ARG 70 - H ARG 74 3.61 16 0.32 0.55 + ++++++++++++ ++* peak 997 Upper QG ARG 70 - H GLU 76 5.00 15 0.28 0.47 + ++++++ ++++++ *+ peak 1009 Upper HD2 ARG 70 - H ARG 74 5.50 9 0.29 0.91 ++ ++ + + ++ * peak 2606 Upper HD3 ARG 70 - H ARG 74 5.50 9 0.14 0.35 + + + *++ + + + peak 2605 Upper HA GLN 71 - HE22 GLN 71 5.49 10 0.19 0.42 ++ * + +++ + + + peak 1377 Upper HB2 TRP 72 - HZ3 TRP 72 4.57 20 1.12 1.37 ++*+++++++++++++++++ peak 212 Upper QB TRP 72 - HZ3 TRP 72 4.02 20 0.63 0.65 +++++++*++++++++++++ peak 212 Upper HB3 TRP 72 - HZ3 TRP 72 4.57 20 0.37 0.49 +++++++*++++++++++++ peak 214 Upper HD1 TRP 72 - QD1 LEU 73 4.73 17 0.64 1.13 ++++++++++++ +*+++ peak 226 Upper HZ2 TRP 72 - HA LEU 87 4.92 14 0.24 0.51 ++++*++ ++ ++++ + peak 121 Upper HZ2 TRP 72 - H GLU 90 5.16 19 0.58 1.78 +++*+++++++++++++++ peak 402 Upper H LEU 73 - HD2 PRO 75 5.50 20 0.46 0.64 +++++++++++*++++++++ peak 2707 Upper QD1 LEU 73 - H MET 83 5.50 14 0.26 0.53 ++ +++++* ++ +++ + peak 1421 Upper QQD LEU 73 - QB LEU 384 3.73 10 0.23 0.65 + +* + ++++ ++ peak 1921 Upper QD2 LEU 73 - HG LEU 387 4.59 11 0.20 0.50 + ++++++ *+ + + peak 8184 Upper H GLU 76 - QE MET 83 4.34 18 0.31 0.39 *++++++ +++++++++++ peak 1012 Upper H GLU 76 - QB LYS 380 4.23 19 0.47 0.65 +++++++*+++++++ ++++ peak 1014 Upper H ARG 78 - QG MET 83 5.11 20 0.52 0.85 +++++++++++++++*++++ peak 1022 Upper HA MET 83 - QE MET 83 4.23 16 0.23 0.34 + ++*++ ++++++ ++++ peak 8130 Upper QB LEU 84 - HA ARG 366 4.73 10 0.23 0.44 ++ *+++ + ++ + peak 8248 Upper QB LEU 84 - H ARG 370 5.01 9 0.18 0.36 + ++ + +++ + * peak 8249 Upper HA GLU 85 - QG1 VAL 88 4.27 7 0.19 0.68 + * ++ + + + peak 3032 Upper H LEU 86 - HB2 LEU 87 5.50 14 0.23 0.34 *+ + ++ +++ + +++++ peak 3105 Upper HA LEU 86 - H GLU 90 4.93 7 0.18 0.72 + * + + + + + peak 408 Upper QQD LEU 87 - HA ARG 366 4.79 13 0.23 0.37 ++ +++++++ ++* + peak 8273 Upper QQD LEU 87 - HG LEU 373 3.48 9 0.14 0.44 + + + ++ + + + * peak 8229 Upper QD2 LEU 87 - HZ2 TRP 372 4.94 8 0.16 0.50 + + * + ++ ++ peak 8227 Upper HA VAL 88 - QB PRO 112 5.17 10 0.19 0.40 ++ + +++++* + peak 3139 Upper HA VAL 88 - QQD LEU 362 5.44 7 0.15 0.43 + + ++ *++ peak 3141 Upper HB VAL 88 - H PHE 92 5.50 11 0.20 0.43 ++ +++* + + ++ + peak 1165 Upper QQG VAL 88 - QD PHE 92 4.12 18 0.31 0.49 +++ ++++++++++++++ * peak 150 Upper QG1 VAL 88 - QD PHE 347 5.40 14 0.36 0.72 + ++++ * ++++++++ peak 4111 Upper QQG VAL 88 - QD PHE 347 4.45 20 0.42 0.75 +++++++++++++++++*++ peak 3165 Upper QQG VAL 88 - HA CYS 369 4.54 8 0.16 0.47 + +*+++ + + peak 3150 Upper HA GLN 91 - H ALA 95 5.50 11 0.20 0.46 +++ +* + ++ + + + peak 1860 Upper H PHE 92 - QB PRO 112 4.70 20 0.69 0.94 *+++++++++++++++++++ peak 1166 Upper H PHE 92 - QQD LEU 362 5.41 6 0.12 0.34 + * +++ + peak 1172 Upper QD PHE 92 - QB ALA 95 3.95 19 0.33 0.55 ++++++ +*+++++++++++ peak 1721 Upper QD PHE 92 - H ALA 116 5.29 9 0.16 0.37 + ++ + * +++ + peak 965 Upper QD PHE 92 - QQD LEU 368 4.57 20 2.07 2.23 +++++*++++++++++++++ peak 151 Upper QE PHE 92 - QB ALA 95 4.69 19 0.43 0.70 ++++++++*+ +++++++++ peak 160 Upper QE PHE 92 - HA PRO 112 3.83 19 0.66 0.85 +++ +++++++++++*++++ peak 111 Upper QE PHE 92 - H VAL 119 5.08 20 0.65 0.82 ++++*+++++++++++++++ peak 131 Upper QE PHE 92 - QQD LEU 365 3.71 20 1.19 1.48 ++++++++++++++*+++++ peak 164 Upper HZ PHE 92 - H ASP 120 5.50 20 0.58 0.81 ++++++*+++++++++++++ peak 628 Upper HZ PHE 92 - QE TYR 352 4.79 20 0.48 0.84 ++++++++++++++*+++++ peak 115 Upper HZ PHE 92 - HA PRO 358 4.86 20 0.51 0.71 +++*++++++++++++++++ peak 116 Upper HZ PHE 92 - QG PRO 358 4.08 20 0.60 0.85 ++++*+++++++++++++++ peak 169 Upper HZ PHE 92 - QB ALA 361 4.63 20 0.66 1.08 +*++++++++++++++++++ peak 171 Upper H LEU 93 - QQD LEU 362 5.44 10 0.31 0.70 + * + + ++++ + + peak 1173 Upper HG LEU 93 - QB ALA 115 3.97 9 0.41 1.08 + ++*+ + + + + peak 1684 Upper QD1 LEU 93 - H GLN 105 5.50 9 0.20 0.74 ++ * + ++++ + peak 3301 Upper QQD LEU 93 - QD PRO 109 3.88 15 0.28 0.51 + ++++ +*++ ++++++ peak 3670 Upper QQD LEU 93 - HA PRO 112 4.23 16 0.46 0.81 +++++++ ++ + *+++ ++ peak 3278 Upper QD1 LEU 93 - H ALA 115 5.50 17 0.57 0.83 +++ ++*+ +++++ +++++ peak 3299 Upper QQD LEU 93 - H ALA 115 4.83 11 0.27 0.47 +++ + + + ++*+ + peak 3293 Upper QD2 LEU 93 - H GLN 105 5.50 6 0.09 0.33 * ++ + + + peak 3295 Upper QD2 LEU 93 - H ALA 115 5.50 8 0.24 1.20 + + *+ + +++ peak 3293 Upper H GLY 94 - QG GLN 101 5.34 19 0.42 0.84 ++++++++++*++++++ ++ peak 1174 Upper QA GLY 94 - QE2 GLN 101 3.54 6 0.17 0.47 + + * ++ + peak 455 Upper QB ALA 95 - QB HIS 351 4.14 20 0.46 0.71 +++*++++++++++++++++ peak 8174 Upper H LEU 96 - HA GLN 101 5.44 14 0.28 0.82 +++++ ++ +*+++ ++ peak 462 Upper H ILE 100 - QD1 ILE 100 3.30 8 0.16 0.36 + + ++*+ ++ peak 232 Upper QD1 ILE 100 - QD TYR 352 4.61 6 0.15 0.41 + + ++ + * peak 8115 Upper H GLN 101 - HE22 GLN 101 5.50 10 0.22 0.53 ++ + + * +++++ peak 482 Upper HB VAL 104 - QQD LEU 118 2.96 7 0.17 0.40 + + ++ ++* peak 3930 Upper HA PRO 109 - H SER 111 4.33 10 0.20 0.45 + ++*+ +++++ peak 553 Upper HG3 PRO 112 - QD1 LEU 362 5.50 8 0.13 0.37 + + ++++ + * peak 3748 Upper HG3 PRO 112 - QD2 LEU 362 5.50 7 0.09 0.39 ++ ++ ++ * peak 8268 Upper HA ALA 116 - QD2 LEU 362 5.50 10 0.27 0.66 + + + + ++++ * + peak 3886 Upper QB ALA 117 - HB2 ASP 120 5.00 6 0.15 0.37 + + + +* + peak 1490 Upper HB VAL 119 - H ASP 120 3.66 8 0.13 0.44 ++ ++ ++ + * peak 805 Upper HA LEU 122 - QD1 LEU 122 3.23 12 0.27 0.62 + + + ++ +++ +* ++ peak 565 VdW HD3 ARG 44 - NE1 TRP 72 2.45 9 0.14 0.28 + *+ ++++ ++ VdW HE1 PHE 47 - CB GLN 391 2.60 6 0.12 0.44 *+ +++ + VdW CZ PHE 47 - HB3 LEU 65 2.60 10 0.23 0.51 ++ + * + + ++++ VdW CZ PHE 47 - HZ3 TRP 72 2.60 6 0.12 0.38 +* + ++ + VdW CE2 PHE 47 - HB3 LEU 65 2.60 8 0.16 0.53 ++ + +++ * + VdW HE2 PHE 47 - CB GLN 391 2.60 6 0.09 0.31 + ++* ++ VdW O PHE 47 - HD2 PHE 50 2.30 6 0.09 0.39 + + + + +* VdW CD1 PHE 50 - C PHE 50 3.10 8 0.13 0.39 + + * ++ +++ VdW HE1 PHE 50 - CB ALA 61 2.60 6 0.11 0.35 + ++ *++ VdW HB2 TYR 52 - O ALA 395 2.30 6 0.11 0.33 + +*+ ++ VdW HE1 TYR 52 - O GLY 57 2.30 8 0.13 0.35 + + ++ + ++* VdW HE1 TYR 52 - HA PRO 58 2.00 10 0.16 0.47 +++ + *++ +++ VdW HE2 TYR 52 - O GLY 57 2.30 8 0.13 0.36 +* ++ +++ + VdW HE2 TYR 52 - HA PRO 58 2.00 8 0.14 0.41 ++ + +++* + VdW CD2 TYR 52 - HD3 PRO 397 2.60 6 0.10 0.35 +++ + *+ VdW N GLU 53 - HG2 GLU 53 2.45 6 0.16 0.28 + + + + * + VdW HB2 GLU 53 - HG3 GLU 60 2.00 7 0.14 0.30 + * + + +++ VdW CB THR 56 - HG2 GLU 60 2.60 6 0.11 0.29 + * + +++ VdW HB THR 56 - HG2 GLU 60 2.00 9 0.12 0.24 + + +* +++++ VdW CG2 THR 56 - C THR 56 2.90 20 0.30 0.32 ++*+++++++++++++++++ VdW CG2 THR 56 - CB GLU 60 3.20 9 0.21 0.36 + + +*++ ++ + VdW CG2 THR 56 - HB2 GLU 60 2.60 9 0.21 0.52 + ++ ++ * + ++ VdW HG21 THR 56 - HB2 GLU 60 2.00 6 0.11 0.40 + + + *+ + VdW HG23 THR 56 - CB GLU 60 2.60 6 0.11 0.31 *+ + + ++ VdW HG23 THR 56 - HB2 GLU 60 2.00 8 0.14 0.38 + + + + +* ++ VdW HA3 GLY 57 - CD PRO 58 2.60 14 0.20 0.25 + ++ + + +++*+++++ VdW HB2 PRO 58 - CZ PHE 392 2.60 14 0.22 0.30 ++ ++ + *+++ +++++ VdW HB2 PRO 58 - HZ PHE 392 2.00 7 0.17 0.41 ++ + + * + + VdW O GLN 59 - CB ALA 63 2.90 20 0.35 0.43 +*++++++++++++++++++ VdW HA GLU 60 - CD GLU 60 2.50 11 0.18 0.41 + + + + ++ +*+++ VdW O GLU 60 - NE2 GLN 64 2.75 9 0.17 0.34 + + + ++ *++ + VdW O ALA 61 - C LEU 62 2.80 18 0.24 0.30 + ++++++++*+++++ +++ VdW O ALA 61 - N ALA 63 2.75 11 0.20 0.34 ++ + *++ + + +++ VdW CB LEU 62 - HB2 PHE 392 2.60 12 0.22 0.56 + +* + +++ +++++ VdW HG LEU 62 - N ALA 63 2.45 9 0.20 0.39 + + *+ ++ +++ VdW O LEU 62 - HB2 LEU 65 2.30 7 0.13 0.38 + + ++ ++* VdW N LEU 65 - CD1 LEU 65 3.05 7 0.13 0.36 + + *+ ++ + VdW O LEU 65 - N CYS 69 2.75 14 0.24 0.40 ++ + ++ + *+++++ ++ VdW SG CYS 69 - C CYS 69 3.10 12 0.18 0.30 * + + + + +++++ ++ VdW CD1 TRP 72 - C TRP 72 3.10 20 0.39 0.47 +++++++++++++++*++++ VdW HZ2 TRP 72 - HB3 LEU 86 2.00 6 0.16 0.33 * ++ + + + VdW CG1 VAL 88 - C VAL 88 2.90 7 0.13 0.24 + ++ + * + + VdW HB2 LEU 89 - CA PRO 112 2.60 8 0.17 0.32 +*+ ++ + + + VdW HB2 LEU 89 - CB PRO 112 2.60 6 0.13 0.26 + + + + * + VdW O LEU 89 - HD1 PHE 92 2.30 13 0.23 0.57 ++ +++* +++ ++++ VdW O LEU 89 - HD2 PHE 92 2.30 7 0.13 0.52 *+ + + ++ + VdW HB3 GLU 90 - N GLN 391 2.45 15 0.27 0.43 +++ +++*+++ + ++++ VdW O GLU 90 - HA GLN 391 2.30 16 0.29 0.45 +++ ++ +++++++ *+++ VdW N GLN 91 - HB3 GLU 390 2.45 11 0.21 0.48 +++ * +++ + + ++ VdW CG PHE 92 - C PHE 92 2.90 20 0.24 0.25 *+++++++++++++++++++ VdW CD1 PHE 92 - N LEU 93 3.05 13 0.32 0.57 ++ *+++ +++ ++++ VdW HD1 PHE 92 - H LEU 93 1.95 8 0.14 0.34 + * + ++ ++ + VdW CD2 PHE 92 - N LEU 93 3.05 7 0.18 0.55 ++ + + *+ + VdW HD2 PHE 92 - H LEU 93 1.95 6 0.08 0.30 ++ + + * + VdW HA LEU 93 - CD1 LEU 93 2.60 9 0.16 0.43 + ++++ * + + + VdW HB3 LEU 93 - CA GLY 394 2.60 11 0.21 0.47 +++* ++++ +++ VdW HB3 LEU 93 - HA3 GLY 394 2.00 11 0.20 0.43 + + +++++ ++ + * VdW C LEU 93 - HA2 GLY 394 2.50 7 0.14 0.37 + + + * +++ VdW O LEU 93 - OE1 GLN 101 2.60 6 0.11 0.59 + + ++*+ VdW HA LEU 96 - CD PRO 97 2.60 12 0.21 0.27 ++ ++ ++ ++ *++ + VdW CB PRO 97 - HD2 PRO 98 2.60 11 0.19 0.25 ++++ + +++++ * VdW HB2 PRO 97 - HD2 PRO 98 2.00 12 0.22 0.31 + ++++ + +++++ * VdW HG2 PRO 97 - HB ILE 100 2.00 16 0.26 0.33 ++++++ ++ +++++*++ VdW O PRO 97 - CB GLN 101 2.90 13 0.20 0.36 + ++ *+ ++ + ++++ + VdW O PRO 97 - HB2 GLN 101 2.30 10 0.22 0.49 +++ ++ + +*++ VdW CG2 ILE 100 - C ILE 100 2.90 18 0.25 0.32 +++++++++++++*+++ + VdW O GLY 110 - CB SER 111 2.90 6 0.14 0.28 + * ++ + + VdW H VAL 119 - CG1 VAL 119 2.55 6 0.10 0.39 + * ++ + + VdW CG2 VAL 119 - C VAL 119 2.90 6 0.08 0.29 + * ++ + + VdW CA LEU 122 - CD2 LEU 122 3.00 14 0.17 0.26 ++++ + ++++ + *+ ++ VdW O GLN 359 - CB ALA 363 2.90 9 0.15 0.35 + + + + ++*+ + VdW H LEU 362 - CD1 LEU 362 2.55 10 0.15 0.37 + + * + ++++ + + VdW CD2 LEU 362 - C LEU 362 3.10 11 0.20 0.39 + + + + ++++ *++ VdW HA LEU 365 - CG LEU 368 2.60 8 0.14 0.33 + + ++ ++ + * VdW HA LEU 365 - CD1 LEU 368 2.60 12 0.22 0.39 ++ +++++ ++ + *+ VdW H LEU 368 - CG LEU 368 2.55 8 0.15 0.35 + + + +* + + + VdW H LEU 368 - HG LEU 368 1.95 7 0.12 0.42 * ++ + +++ VdW SG CYS 369 - N ARG 370 3.25 7 0.15 0.33 ++ + + + +* VdW CG TRP 372 - N LEU 373 3.05 7 0.12 0.33 * ++ + + + + VdW CG2 VAL 388 - C VAL 388 2.90 6 0.09 0.31 ++ + * ++ VdW O LEU 389 - HB3 PHE 392 2.30 10 0.16 0.33 + + + + ++ +++* VdW CG PHE 392 - C PHE 392 2.90 6 0.14 0.25 + + ++ * + VdW CD1 PHE 392 - C PHE 392 3.10 6 0.11 0.32 + + + * ++ VdW C LEU 393 - H ALA 395 2.45 6 0.14 0.37 + + +*+ + VdW CB PRO 397 - HD2 PRO 398 2.60 12 0.20 0.28 + ++++ *++ + + ++ VdW HB2 PRO 397 - HD2 PRO 398 2.00 12 0.24 0.37 + ++++ *++ + + ++ VdW CG2 ILE 400 - C ILE 400 2.90 8 0.18 0.33 + + + +*+++ Angle PHI ARG 48 -91.00 -61.00 13 7.49 15.51 ++ ++ + + *++ ++++ Angle PSI PHE 50 120.00 140.00 14 6.70 12.88 + ++++ ++++ ++*++ Angle PSI HIS 51 99.00 143.00 20 9.20 14.99 +++++++++++++++*++++ Angle PHI TYR 52 -106.00 -68.00 18 9.40 12.88 +++ *+ +++++++++++++ Angle PSI GLU 54 -38.00 -16.00 10 4.81 7.86 + + + + ++ + ++* Angle PHI ALA 55 -80.00 -58.00 10 4.02 8.79 + + + * ++ + +++ Angle PSI THR 56 -15.00 15.00 9 6.70 15.95 + ++ +* + + ++ Angle PHI GLU 60 -75.00 -55.00 12 5.35 9.16 +++ +++++ * +++ Angle PSI ALA 61 -53.00 -33.00 20 27.64 30.97 +++++++++++++++*++++ Angle PHI LEU 62 -71.00 -51.00 20 15.72 21.23 ++++++++++*+++++++++ Angle PHI ALA 63 -76.00 -56.00 11 5.33 10.65 + ++ + + ++ *+++ Angle PSI ALA 63 -48.00 -28.00 20 10.22 16.47 ++++++++++*+++++++++ Angle PSI GLN 64 -51.00 -31.00 14 7.53 13.34 + ++ + +++*+ +++++ Angle PHI LEU 65 -71.00 -51.00 10 6.01 11.37 ++++* + + + ++ Angle PSI LEU 68 -52.00 -32.00 7 3.21 6.97 + + + +* ++ Angle PSI GLN 71 -47.00 -17.00 9 5.03 7.84 ++* ++ ++ + + Angle PHI VAL 77 -118.00 -86.00 16 7.32 11.08 ++++ + +++++++++*+ Angle PSI LEU 84 -52.00 -32.00 13 5.50 8.62 ++ ++ + ++++* +++ Angle PSI LEU 86 -51.00 -31.00 7 3.87 9.20 + +++ + * + Angle PSI GLU 90 -52.00 -32.00 18 9.98 17.80 ++++++++++++++ *+++ Angle PHI GLU 99 -76.00 -56.00 11 4.79 9.75 + * ++ + + ++++ + Angle PHI ILE 100 -73.00 -53.00 7 4.62 9.77 + + *+++ + Angle PHI GLN 101 -71.00 -51.00 6 3.22 6.26 ++ * + + + Angle PHI VAL 104 -77.00 -57.00 6 3.71 8.06 + ++ * + + Angle PHI ARG 348 -91.00 -61.00 6 3.60 9.31 +* + + + + Angle PSI HIS 351 99.00 143.00 14 6.02 9.56 + ++++ ++ ++ ++*++ Angle PSI GLU 354 -38.00 -16.00 9 4.48 8.17 + + ++++ + *+ Angle PHI GLN 359 -77.00 -57.00 14 6.19 9.10 + +* ++ ++ ++++ +++ Angle PSI GLU 360 -54.00 -34.00 6 3.42 7.23 ++ +++* Angle PSI ALA 361 -53.00 -33.00 12 7.22 14.74 + + + * +++++ +++ Angle PSI LEU 362 -53.00 -33.00 13 9.07 18.73 + + + + +++++++*+ Angle PSI ALA 363 -48.00 -28.00 13 5.19 9.52 + ++ ++ + * ++++++ Angle PHI GLU 367 -79.00 -59.00 6 3.66 9.99 + + + +* + Angle PHI VAL 388 -78.00 -58.00 6 2.59 9.77 + * + ++ + Angle PSI LEU 389 -57.00 -37.00 20 11.40 26.22 ++++++++++++++*+++++ Angle PSI GLU 390 -52.00 -32.00 15 8.25 27.11 + *++ + ++++++ ++++ Angle PSI GLN 391 -46.00 -26.00 13 7.99 16.84 ++++ ++ + ++ ++*+ Angle PHI PHE 392 -74.00 -54.00 19 8.02 13.17 +++*+++++++++ ++++++ Angle PSI PHE 392 -55.00 -35.00 13 5.60 12.41 ++ ++ ++++ +* +++ Angle PSI LEU 393 -49.00 -29.00 17 9.75 19.71 + ++++++*+++ ++++++ Angle PSI GLY 394 -46.00 -8.00 9 5.83 19.13 + ++ + + *+ + + Angle PHI ILE 400 -73.00 -53.00 14 5.12 7.05 + +++ + ++++ ++++* 149 violated distance constraints. 42 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.52 +/- 0.35 A (0.30..1.69 A; 20 structures) Average heavy atom RMSD to mean : 1.03 +/- 0.31 A (0.85..2.08 A; 20 structures)