Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 322.34 204 0.1282 2.81 255 144.8 0.65 54 4.9800 22.49 2 325.30 196 0.1297 2.12 233 143.8 0.78 51 5.0374 22.09 3 325.59 213 0.1287 2.52 243 144.8 0.65 60 5.1982 22.26 4 331.46 215 0.1302 2.11 245 147.7 0.71 53 5.1429 22.53 5 333.17 206 0.1309 2.39 230 145.0 0.72 52 5.2966 23.35 6 333.98 208 0.1318 1.93 213 140.8 0.76 53 5.5571 24.07 7 336.04 207 0.1317 2.07 234 142.1 0.77 50 5.2532 23.51 8 336.88 218 0.1314 2.11 233 147.2 0.74 51 5.2270 25.72 9 339.12 196 0.1300 2.58 261 153.7 0.79 51 5.6117 26.10 10 340.49 221 0.1315 2.24 237 151.2 0.83 55 5.2107 22.47 11 341.26 197 0.1325 2.56 238 147.0 0.73 52 5.3253 22.79 12 341.97 209 0.1315 2.94 257 145.4 0.72 59 5.7717 30.27 13 343.05 211 0.1338 2.09 223 146.7 0.66 50 5.1249 24.15 14 344.06 215 0.1323 2.66 275 156.6 0.66 57 5.0821 24.95 15 344.26 209 0.1318 2.08 264 154.0 0.80 50 5.1494 22.99 16 344.32 205 0.1307 2.41 248 153.8 0.72 59 5.9732 37.82 17 344.33 214 0.1322 2.10 251 155.5 0.78 56 5.2042 23.90 18 345.10 212 0.1325 2.04 255 153.5 0.69 55 5.1823 24.57 19 345.25 215 0.1322 2.49 252 153.5 0.70 54 5.5129 25.10 20 345.66 211 0.1317 2.13 261 158.5 0.70 58 5.3365 25.10 Ave 338.18 209 0.1313 2.32 245 149.3 0.73 54 5.3089 24.81 +/- 7.15 7 0.0013 0.28 15 5.1 0.05 3 0.2480 3.50 Min 322.34 196 0.1282 1.93 213 140.8 0.65 50 4.9800 22.09 Max 345.66 221 0.1338 2.94 275 158.5 0.83 60 5.9732 37.82 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - HG LEU 68 3.84 12 0.74 1.67 ++ + +++ *+ ++ + + peak 1528 Upper QB ALA 43 - HD1 TRP 72 3.17 20 1.10 1.51 *+++++++++++++++++++ peak 223 Upper QB ALA 43 - HE1 TRP 72 5.13 15 0.74 1.13 * ++ ++++ ++++++ ++ peak 258 Upper HA ARG 44 - HD1 TRP 72 5.19 10 0.60 1.34 + + *++ ++ +++ peak 1842 Upper HD2 ARG 44 - QD PHE 47 5.50 9 0.54 1.32 ++ *+ +++ + + peak 1837 Upper H ARG 46 - QD2 LEU 68 4.72 6 0.49 1.31 * + ++ + + peak 2532 Upper HA ARG 46 - H PHE 50 4.81 8 0.48 0.73 * + + + +++ + peak 771 Upper QD PHE 47 - HB2 LEU 68 3.74 12 0.55 1.31 ++ ++++*+ ++ + + peak 301 Upper QD PHE 47 - H ARG 70 4.68 18 0.90 1.55 *++++++++++ +++++++ peak 97 Upper QD PHE 47 - QG1 VAL 88 4.75 13 0.71 1.06 + +++ +* + ++ +++ + peak 2761 Upper QE PHE 47 - HG LEU 68 5.32 7 0.38 0.90 + +*+ + ++ peak 2527 H GLU 67 - HG LEU 68 Upper HZ PHE 47 - HG LEU 87 3.81 12 0.69 0.97 + + ++++++++ + * peak 296 Upper HZ PHE 47 - QG1 VAL 88 3.76 14 0.73 1.49 *+ +++ ++++ +++++ peak 293 Upper QE PHE 50 - HG LEU 65 4.06 6 0.30 1.25 + +* + + + peak 270 Upper H HIS 51 - HD2 HIS 51 4.38 20 0.76 0.83 +++++++++++++++++*++ peak 320 Upper HB2 HIS 51 - QG GLU 53 4.56 20 0.72 0.78 +++++++++++++++++*++ peak 2048 Upper H TYR 52 - HG LEU 96 5.22 8 0.69 1.39 ++* + + + ++ peak 793 Upper QD TYR 52 - QD1 ILE 100 3.49 17 0.76 0.93 ++++ +++++++++++ * + peak 249 Upper QD TYR 52 - QG2 VAL 119 3.77 8 0.45 0.90 ++ + + +++ * peak 250 Upper H GLU 53 - HB THR 56 4.82 10 0.60 1.03 ++ + + +*+ + ++ peak 2120 Upper QG GLU 53 - QB ALA 55 3.51 20 0.72 0.94 +++++++++++++*++++++ peak 1710 Upper HA ALA 55 - QG2 THR 56 4.28 20 0.89 1.12 +++++++++++++*++++++ peak 2114 Upper HB THR 56 - HG2 GLU 60 4.22 7 0.58 1.02 + ++ +* + + peak 2104 Upper HB THR 56 - HE22 GLN 64 4.34 17 0.80 1.20 ++ ++++++++++ +++* + peak 184 Upper HG2 PRO 58 - H ALA 117 4.41 7 0.41 0.79 +* + +++ + peak 1291 H ALA 117 - HB VAL 119 Upper H GLN 59 - HG LEU 62 4.91 8 0.66 1.66 + * + + + + ++ peak 839 Upper QB GLN 59 - H ALA 63 4.06 20 0.71 0.80 ++*+++++++++++++++++ peak 897 Upper H GLU 60 - HA ALA 61 4.54 20 0.87 0.95 ++++++++++++*+++++++ peak 2256 Upper HB3 GLU 60 - QB ALA 63 3.65 15 0.69 1.17 +*+ + + +++++ +++++ peak 2234 Upper HB3 GLU 60 - HE22 GLN 64 4.44 12 0.53 0.68 + ++*++++++ + + peak 925 Upper H ALA 61 - H ALA 63 3.31 20 0.84 0.94 +++++++++++++++*++++ peak 178 Upper H LEU 62 - HG LEU 62 3.15 8 0.40 1.46 * + + + + + ++ peak 884 Upper H LEU 62 - HA ALA 63 4.23 20 0.89 0.96 ++++++++++++*+++++++ peak 876 Upper H LEU 62 - QG1 VAL 88 4.76 10 0.61 1.20 ++++ + + +++ * peak 886 Upper QD2 LEU 62 - QD2 LEU 65 3.81 9 0.58 0.94 ++ + ++ ++ +* peak 2374 Upper QB ALA 63 - H LEU 65 4.00 19 0.70 0.88 ++++++++++++*+++++ + peak 1698 Upper H GLN 64 - QD1 LEU 68 5.34 10 0.57 1.04 * ++++ + ++++ peak 2513 Upper HB2 LEU 65 - QD2 LEU 68 2.93 19 1.74 2.94 +++++++++ +*++++++++ peak 2505 Upper HB3 LEU 65 - H PHE 92 4.60 7 0.52 0.84 + + +* +++ peak 1168 Upper QD2 LEU 65 - H GLN 91 4.71 6 0.54 1.38 + ++ * + + peak 1153 Upper QG ARG 66 - QG2 VAL 88 3.52 17 0.84 1.17 ++++++++ ++*+++++ + peak 3144 Upper H GLU 67 - QD2 LEU 68 4.55 14 0.84 1.46 + +++++ + +*++++ + peak 956 Upper HA GLU 67 - HD3 ARG 70 4.60 8 0.41 0.86 * +++++ ++ peak 2591 Upper HA CYS 69 - HB3 LEU 73 4.04 18 1.49 2.39 ++++*++++++ +++++++ peak 2555 Upper HA CYS 69 - QG2 VAL 88 4.03 16 0.74 1.10 *++ + ++++ +++ +++++ peak 3150 Upper HB3 CYS 69 - HB3 LEU 73 4.33 11 0.65 1.24 + + + +++* + + ++ peak 2562 Upper QB ARG 70 - H ARG 74 4.01 6 0.46 1.05 + + + + * + peak 995 Upper HG3 ARG 70 - H ARG 74 4.94 8 0.53 1.41 + + +++ +* + peak 2604 Upper HD2 ARG 70 - QD1 LEU 84 4.45 7 0.49 0.79 * + ++ ++ + peak 2570 Upper HD3 ARG 70 - QD1 LEU 84 4.58 12 0.57 0.87 + + ++* +++ ++ + + peak 2567 Upper QB GLN 71 - H LEU 73 4.58 7 0.63 1.07 ++ ++ + *+ peak 751 Upper HB2 TRP 72 - HZ3 TRP 72 4.00 20 0.87 0.90 +++++++*++++++++++++ peak 212 Upper HD1 TRP 72 - HB3 LEU 73 3.94 14 0.73 1.21 + + ++ +++++ ++ *++ peak 225 Upper HE1 TRP 72 - HG LEU 87 4.94 10 0.59 0.77 ++++ + ++ + +* peak 264 Upper HZ2 TRP 72 - HB3 LEU 73 3.91 12 0.84 1.90 + + ++ +++++ *+ + peak 191 Upper HZ2 TRP 72 - HB3 LEU 73 4.18 7 0.49 1.38 ++ + ++ * + peak 193 HZ2 TRP 72 - QD2 LEU 86 Upper HZ2 TRP 72 - QD1 LEU 86 4.64 16 0.74 1.08 ++++ ++*+++++ ++ ++ peak 3081 Upper HH2 TRP 72 - HB2 LEU 86 5.00 13 0.81 1.85 ++++ * + ++ +++ ++ peak 3074 Upper H LEU 73 - HD3 PRO 75 5.05 8 0.60 0.97 +*+ ++ + ++ peak 2703 Upper HB2 LEU 73 - H MET 83 4.91 6 0.57 1.17 +++ *++ peak 1076 Upper HB3 LEU 73 - HD3 PRO 75 5.08 16 1.02 1.73 +++++ *++++ ++ ++ ++ peak 2681 Upper HB3 LEU 73 - H MET 83 4.93 20 1.29 2.06 +++++++++++++*++++++ peak 1075 Upper QD1 LEU 73 - QD2 LEU 87 3.13 10 0.51 0.91 ++ + + + *+ ++ + peak 3110 Upper QD2 LEU 73 - HG LEU 86 4.41 8 0.50 1.35 * ++ + +++ + peak 3066 Upper QD2 LEU 73 - QD1 LEU 86 2.98 11 0.66 1.41 ++++ + ++ +* ++ peak 3068 Upper HB3 ARG 74 - HD3 PRO 75 3.73 16 0.70 0.82 +++++ +++++ ++*+++ peak 2677 Upper HA PRO 75 - HB2 LYS 80 3.45 20 1.20 2.66 +++++++++++++*++++++ peak 2692 Upper HD2 PRO 75 - QD1 LEU 84 3.59 18 0.82 1.31 ++++++++++++ *+++++ peak 3006 Upper H GLU 76 - QD1 LEU 84 5.08 20 1.03 1.29 ++++++++++++++*+++++ peak 1008 Upper H VAL 77 - HB3 ARG 78 4.02 20 0.80 0.95 *+++++++++++++++++++ peak 1019 Upper HB VAL 77 - HB3 ARG 78 4.22 13 0.68 1.90 + ++ + +*++ + ++++ peak 2776 Upper HB2 LYS 80 - H GLU 81 3.11 13 0.68 1.17 +++++* + ++ ++++ peak 1049 Upper HB3 LYS 80 - H GLN 82 4.22 13 0.62 1.03 ++ ++ +++ + *+++ + peak 1060 Upper H GLU 81 - QE MET 83 4.70 7 0.39 0.98 + + + ++* + peak 1649 Upper HG2 GLU 81 - QD1 LEU 84 4.31 13 0.64 0.87 ++*++++ +++++ + peak 3029 QD1 LEU 84 - HG2 GLU 85 Upper HG3 GLU 81 - QD1 LEU 84 4.27 9 0.55 0.85 + + +*++ + + + peak 3028 Upper HA GLN 82 - H GLU 85 3.73 13 0.56 0.96 ++ *+ ++ + ++ ++++ peak 385 Upper HA GLN 82 - H LEU 86 4.68 8 0.53 0.89 ++ ++ + +* + peak 381 Upper HA MET 83 - QE MET 83 3.56 6 0.46 0.72 + * + + + + peak 1640 Upper QB LEU 84 - H LEU 87 4.34 9 0.57 0.74 +*+++ + + ++ peak 3011 Upper QB LEU 84 - HA VAL 88 4.43 12 0.63 0.89 +++++ ++ + *+++ peak 3138 Upper HG LEU 84 - H GLU 85 4.14 16 0.63 0.98 ++++++ +++ *+ +++++ peak 3021 Upper QD1 LEU 84 - H LEU 86 4.57 12 0.61 0.84 + + + +++* +++ ++ peak 3023 Upper H GLU 85 - HB VAL 88 3.16 20 0.97 1.26 +++++++++++*++++++++ peak 1084 Upper H LEU 86 - HB VAL 88 3.77 20 0.82 1.03 +++++++++++*++++++++ peak 1092 Upper QD2 LEU 86 - HB2 LEU 87 3.72 20 1.76 2.12 +*++++++++++++++++++ peak 3052 QD2 LEU 86 - HB VAL 88 Upper QD2 LEU 86 - QD1 LEU 87 2.40 19 1.60 2.11 *++++++++++ ++++++++ peak 3049 Upper H LEU 87 - HA VAL 88 3.93 20 1.09 1.19 ++++++++++++++++*+++ peak 376 Upper QG1 VAL 88 - H GLN 91 3.97 20 0.82 0.92 +++*++++++++++++++++ peak 1159 Upper HG LEU 89 - H GLU 90 3.93 11 0.41 0.74 + * ++ ++ + + +++ peak 1145 Upper QD2 LEU 89 - H ALA 116 4.39 16 0.70 1.05 + ++*+++++ + +++++ + peak 979 Upper H GLU 90 - QD1 LEU 93 4.33 15 0.66 0.82 *++++ +++ + ++++++ peak 1148 Upper QE PHE 92 - HA PRO 112 3.44 16 0.83 1.11 +++++++++* + +++ + + peak 111 Upper H LEU 93 - HG LEU 93 3.72 9 0.38 0.91 +++ + ++ * + + peak 3285 Upper QD2 LEU 93 - HA LEU 96 4.50 20 0.91 1.04 +++++++++++++*++++++ peak 3288 Upper H GLY 94 - HG2 GLN 101 5.10 17 0.84 1.04 ++++ ++*++++++++++ peak 1174 Upper H ALA 95 - QD2 LEU 96 4.77 7 0.48 0.80 + ++* + + + peak 1112 Upper H LEU 96 - H GLN 101 4.85 20 0.80 0.92 +++++++++*++++++++++ peak 468 Upper HA LEU 96 - HG2 PRO 97 3.73 20 0.72 0.75 +++++++++++++++++++* peak 3408 Upper HG LEU 96 - QG2 VAL 119 3.82 6 0.47 0.86 ++ +++ * peak 3956 QG2 VAL 119 - HB2 LEU 122 Upper QD1 LEU 96 - H GLN 105 4.70 7 0.58 0.75 ++ + + * + + peak 1220 Upper QD2 LEU 96 - HB2 GLN 101 5.39 9 0.52 1.01 ++++ + + ++ * peak 4060 Upper QD2 LEU 96 - HB3 GLN 101 5.44 14 0.63 1.00 +++++ + + +++++ *+ peak 4064 Upper HA PRO 97 - HG2 GLN 101 4.46 6 0.50 0.79 + + ++* + peak 3518 Upper HB2 PRO 97 - HB ILE 100 4.10 20 1.08 1.32 +++++++++*++++++++++ peak 3393 Upper HB2 PRO 97 - QD1 ILE 100 4.17 20 0.76 0.89 ++++++++++++++++++*+ peak 3396 Upper HA PRO 98 - H GLN 101 3.53 9 0.60 0.74 + ++ + ++* ++ peak 469 Upper HA GLU 99 - QG2 ILE 100 4.54 9 0.60 0.74 + + + + + ++ *+ peak 2034 HA GLU 99 - QD1 ILE 100 Upper QB GLU 99 - QG2 ILE 100 3.51 20 1.40 1.60 ++++++++++++++++*+++ peak 1612 Upper QB GLU 99 - QD1 ILE 100 3.24 8 0.53 0.78 + + + + + ++ * peak 2725 Upper QG GLU 99 - QG2 ILE 100 4.03 6 0.47 0.75 + + * ++ + peak 1613 Upper H ILE 100 - HB2 GLN 101 4.07 7 0.25 0.73 +++ + + * + peak 3532 HB2 GLN 101 - H ARG 103 Upper HB ILE 100 - HB2 GLN 101 3.89 6 0.39 0.77 +++ * + + peak 3456 HB ILE 100 - HG3 GLN 101 Upper HG12 ILE 100 - QG1 VAL 119 3.90 16 0.90 1.15 + +++++ +++++ + *+++ peak 3953 Upper H GLN 101 - QB ALA 102 4.01 7 0.59 0.65 ++ ++ * + + peak 1793 Upper HG3 GLN 101 - QB ALA 102 4.48 20 1.24 1.39 ++++++++++++++++++*+ peak 4091 Upper QB ALA 102 - QG GLN 105 3.94 6 0.57 0.95 + * + ++ + peak 4097 Upper HA ARG 103 - QQG VAL 104 3.90 14 0.61 0.72 + ++ +++ + +*+++++ peak 3578 Upper QQG VAL 104 - QG ARG 108 3.87 10 0.58 0.74 ++ *++ +++ ++ peak 3629 Upper QQG VAL 104 - HB3 LEU 118 3.36 14 0.63 0.83 + ++ ++++*+ +++++ peak 3593 Upper H GLU 113 - HA GLU 114 4.39 20 0.76 0.80 +++++++*++++++++++++ peak 3875 Upper HA GLU 113 - H ALA 117 4.25 20 0.75 0.94 *+++++++++++++++++++ peak 575 Upper HG3 GLU 113 - H GLU 114 4.40 13 0.60 0.78 ++ + ++++*+ ++++ peak 3819 Upper H GLU 114 - QD2 LEU 118 4.61 10 0.59 0.79 +++ ++ +++ + * peak 1278 Upper QB ALA 115 - H ALA 117 3.72 20 0.72 0.87 +++++++++++++++++++* peak 1295 Upper HA ALA 116 - HB VAL 119 3.56 10 0.53 1.27 ++ + + +++++ * peak 3960 Upper HB2 LEU 118 - H VAL 119 3.39 19 0.67 0.73 +++*+++++++++++++++ peak 1310 Upper H VAL 119 - HA ASP 120 4.69 6 0.59 0.63 ++ + * + + peak 626 Upper HA LEU 122 - QD1 LEU 122 3.46 15 0.57 0.65 ++ +++++ + ++++++ * peak 933 Upper HA LEU 122 - QD2 LEU 122 2.84 12 0.48 0.67 ++ *++ + + ++ ++ + peak 565 Upper QD2 LEU 122 - H ARG 124 3.48 7 0.44 1.23 ++ + * + ++ peak 3079 Upper QB ALA 343 - HG LEU 368 3.84 15 0.72 1.28 +++++ ++++++ ++*+ peak 1528 Upper QB ALA 343 - HD1 TRP 372 3.17 20 1.13 1.50 ++++++++++++*+++++++ peak 223 Upper QB ALA 343 - HE1 TRP 372 5.13 19 0.78 1.10 +++++++++++++*+++ ++ peak 258 Upper HA ARG 344 - HD1 TRP 372 5.19 10 0.52 1.15 + ++ + ++++ * + peak 1842 Upper HD2 ARG 344 - HB2 LEU 345 4.15 8 0.49 1.23 + ++ +++*+ peak 1818 Upper H LEU 345 - HG LEU 345 3.23 6 0.29 0.86 +++ + + * peak 686 Upper H ARG 346 - QD2 LEU 368 4.72 8 0.53 1.40 + + + +++*+ peak 2532 Upper QD PHE 347 - QD1 LEU 365 4.18 8 0.52 0.74 +++ ++ ++* peak 2398 Upper QD PHE 347 - HB2 LEU 368 3.74 7 0.41 1.01 * ++ + + + + peak 301 Upper QD PHE 347 - H ARG 370 4.68 17 0.78 1.59 ++++++++++++ +*+++ peak 97 Upper QD PHE 347 - QG1 VAL 388 4.75 17 0.76 1.01 ++++++ +++++++ ++*+ peak 2761 Upper QE PHE 347 - HG LEU 368 5.32 7 0.33 0.82 ++ *+ + + + peak 2527 H GLU 367 - HG LEU 368 Upper HZ PHE 347 - HG LEU 387 3.81 12 0.68 1.03 + ++ + ++*+ ++ ++ peak 296 Upper HZ PHE 347 - QG1 VAL 388 3.76 10 0.65 1.13 ++ ++*++ + + + peak 293 Upper QE PHE 350 - HG LEU 365 4.06 6 0.32 1.27 +*+ + ++ peak 270 Upper H HIS 351 - HD2 HIS 351 4.38 20 0.76 0.81 +++++++++++++*++++++ peak 320 Upper HB2 HIS 351 - QG GLU 353 4.56 16 0.69 0.88 +++ + + ++*+++ +++++ peak 2048 Upper H TYR 352 - HG LEU 396 5.22 8 0.76 1.59 + +++ + ++ * peak 793 Upper QD TYR 352 - QD1 ILE 400 3.49 14 0.63 0.89 ++ ++ + + ++ *+++ ++ peak 249 Upper QD TYR 352 - QG2 VAL 419 3.77 6 0.42 0.87 ++ + + + * peak 250 Upper H GLU 353 - HB THR 356 4.82 8 0.57 0.91 ++ +*+ + + + peak 2120 Upper QG GLU 353 - QB ALA 355 3.51 20 0.75 0.96 +++++++*++++++++++++ peak 1710 Upper HA ALA 355 - QG2 THR 356 4.28 20 0.91 1.08 +++++++*++++++++++++ peak 2114 Upper HB THR 356 - HG2 GLU 360 4.22 7 0.55 0.88 + ++ + *++ peak 2104 Upper HB THR 356 - HE22 GLN 364 4.34 17 0.74 1.17 +++ ++++++ +++ ++*++ peak 184 Upper HG2 PRO 358 - H ALA 417 4.41 6 0.39 0.70 ++ + ++ * peak 1291 H ALA 417 - HB VAL 419 Upper H GLN 359 - HG LEU 362 4.91 7 0.49 1.60 + * + ++ + + peak 839 Upper QB GLN 359 - H ALA 363 4.06 17 0.69 0.82 +++++++ +++++ ++* ++ peak 897 Upper H GLU 360 - HA ALA 361 4.54 20 0.86 0.93 +++++++++++++*++++++ peak 2256 Upper HB3 GLU 360 - QB ALA 363 3.65 16 0.63 0.71 ++*++ +++ ++ ++++++ peak 2234 Upper HB3 GLU 360 - HE22 GLN 364 4.44 10 0.49 0.67 +++ +*+ + ++ + peak 925 Upper H ALA 361 - H ALA 363 3.31 20 0.82 0.93 +++++++++++++++++++* peak 178 Upper H LEU 362 - HA ALA 363 4.23 20 0.87 0.92 +++++*++++++++++++++ peak 876 Upper H LEU 362 - QG1 VAL 388 4.76 11 0.65 1.11 +++++ +* ++ ++ peak 886 Upper QD2 LEU 362 - QD2 LEU 365 3.81 14 0.66 1.26 ++++ ++++* ++ +++ peak 2374 Upper QB ALA 363 - H LEU 365 4.00 14 0.67 0.84 +++++*++ + + + +++ peak 1698 Upper H GLN 364 - QD1 LEU 368 5.34 9 0.53 1.04 ++ ++ + * + + + peak 2513 Upper HA GLN 364 - HE22 GLN 364 4.93 8 0.52 0.87 + + * ++ +++ peak 394 Upper HB2 LEU 365 - QD2 LEU 368 2.93 19 1.79 2.81 *+++++++++++++ +++++ peak 2505 Upper HB3 LEU 365 - H PHE 392 4.60 10 0.52 0.83 + + +++ *+ + ++ peak 1168 Upper QD2 LEU 365 - H GLN 391 4.71 7 0.59 1.39 ++++ + +* peak 1153 Upper QG ARG 366 - QG2 VAL 388 3.52 17 0.86 1.23 ++++++*+++ +++ + +++ peak 3144 Upper H GLU 367 - QD2 LEU 368 4.55 13 0.76 1.34 *++++++ + + ++++ peak 956 Upper HG2 GLU 367 - HG2 GLN 371 4.25 6 0.58 1.29 + * + +++ peak 2455 Upper HG3 GLU 367 - QD2 LEU 368 5.04 7 0.34 0.72 ++ + + * ++ peak 2451 Upper HA CYS 369 - HB3 LEU 373 4.04 15 1.21 2.15 ++* + ++ ++ +++++++ peak 2555 Upper HA CYS 369 - QG2 VAL 388 4.03 16 0.79 1.11 ++++ + ++*++++++++ peak 3150 Upper HB3 CYS 369 - HB3 LEU 373 4.33 11 0.56 0.97 +++ + ++ *++++ peak 2562 Upper HG3 ARG 370 - H ARG 374 4.94 11 0.61 1.05 + + ++ + +*++ ++ peak 2604 Upper HD2 ARG 370 - QD1 LEU 384 4.45 11 0.50 0.92 ++++ + + +*+++ peak 2570 Upper HD3 ARG 370 - QD1 LEU 384 4.58 13 0.55 0.82 +++*++ + +++ + ++ peak 2567 Upper QB GLN 371 - H LEU 373 4.58 9 0.70 1.07 + + + *++ ++ + peak 751 Upper HB2 TRP 372 - HZ3 TRP 372 4.00 20 0.88 0.93 +++++++++++++++++*++ peak 212 Upper HD1 TRP 372 - HB3 LEU 373 3.94 17 0.80 1.22 +++++++++* +++ ++++ peak 225 Upper HE1 TRP 372 - HG LEU 387 4.94 6 0.53 0.85 ++ *+ ++ peak 264 Upper HZ2 TRP 372 - HB3 LEU 373 4.18 9 0.68 1.45 +++* ++ +++ peak 193 HZ2 TRP 372 - QD2 LEU 386 Upper HZ2 TRP 372 - HB3 LEU 373 3.91 18 1.03 1.89 ++++++*+++ +++ +++++ peak 191 Upper HZ2 TRP 372 - HB3 LEU 373 4.09 6 0.45 0.87 +++* + + peak 194 HZ2 TRP 372 - QD1 LEU 386 Upper HZ2 TRP 372 - QD1 LEU 386 4.64 19 0.80 1.13 ++++++++ ++++++*++++ peak 3081 Upper HH2 TRP 372 - HB2 LEU 386 5.00 13 0.72 1.81 ++ ++++*+ + +++ + peak 3074 Upper H LEU 373 - HD3 PRO 375 5.05 12 0.69 1.00 +++++*+ ++ + + + peak 2703 Upper HB3 LEU 373 - HD3 PRO 375 5.08 12 0.90 1.60 +++ + + +*+++++ peak 2681 Upper HB3 LEU 373 - H MET 383 4.93 20 1.33 2.09 ++++++++++++*+++++++ peak 1075 Upper QD1 LEU 373 - HB2 LEU 387 5.21 6 0.28 0.93 +* + ++ + peak 3130 Upper QD2 LEU 373 - HG LEU 386 4.41 11 0.75 1.69 ++++ + *+++ + + peak 3066 Upper QD2 LEU 373 - QD1 LEU 386 2.98 9 0.60 1.48 +++ + *++ ++ peak 3068 Upper HB3 ARG 374 - HD3 PRO 375 3.73 19 0.70 0.81 ++++++++++++++ +++*+ peak 2677 Upper HA PRO 375 - HB2 LYS 380 3.45 20 1.00 1.80 ++++++++++++++++++*+ peak 2692 Upper HD2 PRO 375 - QD1 LEU 384 3.59 18 0.89 1.21 +++++++++++ ++ ++*++ peak 3006 Upper H GLU 376 - QD1 LEU 384 5.08 20 0.99 1.30 +++++++++++++++++*++ peak 1008 Upper H VAL 377 - HB3 ARG 378 4.02 18 0.89 1.07 ++++*+++++++++ ++++ peak 1019 Upper HB VAL 377 - HB3 ARG 378 4.22 11 0.67 1.91 +++ *++++ ++ + peak 2776 Upper HB2 LYS 380 - H GLU 381 3.11 13 0.66 0.93 + ++ ++ +++ ++*+ + peak 1049 Upper HB3 LYS 380 - H GLN 382 4.22 8 0.53 1.43 ++ ++ + + * + peak 1060 Upper H GLU 381 - QE MET 383 4.70 13 0.61 0.94 + +* ++++++ ++++ peak 1649 Upper HG2 GLU 381 - QD1 LEU 384 4.31 13 0.65 0.84 +++++ + ++++ * ++ peak 3029 QD1 LEU 384 - HG2 GLU 385 Upper HG3 GLU 381 - QD1 LEU 384 4.27 10 0.70 1.53 + ++ ++ * ++ ++ peak 3028 Upper HA GLN 382 - H GLU 385 3.73 8 0.55 0.77 ++ + ++ ++ * peak 385 Upper HA GLN 382 - H LEU 386 4.68 9 0.53 0.82 *++ ++ +++ + peak 381 Upper HA MET 383 - QE MET 383 3.56 9 0.55 0.71 +*++ + ++ + + peak 1640 Upper HB2 MET 383 - QB LEU 384 4.10 7 0.56 1.00 + ++ + *++ peak 3000 Upper QB LEU 384 - H LEU 387 4.34 8 0.52 0.71 +*+ ++ + ++ peak 3011 Upper QB LEU 384 - HA VAL 388 4.43 11 0.62 0.90 ++++ ++ +*++ + peak 3138 Upper HG LEU 384 - H GLU 385 4.14 13 0.51 0.87 ++++ ++ ++* ++ + + peak 3021 Upper QD1 LEU 384 - H LEU 386 4.57 10 0.57 0.84 + ++ +*+ + ++ + peak 3023 Upper H GLU 385 - HB VAL 388 3.16 20 0.97 1.15 ++++++++*+++++++++++ peak 1084 Upper H LEU 386 - HB VAL 388 3.77 19 0.82 0.96 ++++++++++++*+++++ + peak 1092 Upper QD2 LEU 386 - HB2 LEU 387 3.72 20 1.74 2.07 ++++++*+++++++++++++ peak 3052 QD2 LEU 386 - HB VAL 388 Upper QD2 LEU 386 - QD1 LEU 387 2.40 20 1.63 2.12 +*++++++++++++++++++ peak 3049 Upper H LEU 387 - HA VAL 388 3.93 20 1.07 1.11 ++++++++++++++++*+++ peak 376 Upper QG1 VAL 388 - H GLN 391 3.97 20 0.82 0.88 ++++++++++++*+++++++ peak 1159 Upper HG LEU 389 - H GLU 390 3.93 8 0.28 0.75 + + + ++ +* + peak 1145 Upper QD2 LEU 389 - H ALA 416 4.39 19 0.73 0.85 ++++++++++ ++++++*++ peak 979 Upper H GLU 390 - QD1 LEU 393 4.33 16 0.67 0.88 ++++ + *+++ +++++++ peak 1148 Upper QE PHE 392 - HA PRO 412 3.44 19 0.90 1.16 ++++++++++ ++*++++++ peak 111 Upper H LEU 393 - HG LEU 393 3.72 14 0.57 0.88 + +++ ++++ *+++ ++ peak 3285 Upper QD2 LEU 393 - HA LEU 396 4.50 20 0.88 1.04 ++++++++++++++++++*+ peak 3288 Upper H GLY 394 - HG2 GLN 401 5.10 13 0.66 1.02 +* ++ + ++ ++++ ++ peak 1174 Upper H ALA 395 - QD2 LEU 396 4.77 6 0.42 0.79 ++ + + * + peak 1112 Upper H LEU 396 - H GLN 401 4.85 20 0.78 0.91 ++++++++++++++++*+++ peak 468 Upper HA LEU 396 - HG2 PRO 397 3.73 20 0.71 0.79 +++++++++++++++++*++ peak 3408 Upper HG LEU 396 - QG2 VAL 419 3.82 6 0.42 0.87 ++ + + * + peak 3956 QG2 VAL 419 - HB2 LEU 422 Upper QD1 LEU 396 - H GLN 405 4.70 11 0.58 0.77 ++ + ++ + + ++*+ peak 1220 Upper QD2 LEU 396 - HB3 GLN 401 5.44 14 0.64 1.02 + ++++++ *++ ++ + + peak 4064 Upper HA PRO 397 - HG2 GLN 401 4.46 9 0.67 1.71 ++ + +++++* peak 3518 Upper HB2 PRO 397 - HB ILE 400 4.10 19 1.06 1.36 ++++++++*++++++++ ++ peak 3393 Upper HB2 PRO 397 - QD1 ILE 400 4.17 18 0.69 0.81 ++++++++++++ *+++ ++ peak 3396 Upper HA PRO 398 - H GLN 401 3.53 11 0.61 0.71 ++ * ++++++ + + peak 469 Upper HA GLU 399 - QG2 ILE 400 4.54 11 0.62 0.94 ++ + + + ++ ++*+ peak 2034 HA GLU 399 - QD1 ILE 400 Upper QB GLU 399 - QG2 ILE 400 3.51 20 1.36 1.67 +++++++++++++++++*++ peak 1612 Upper QB GLU 399 - HG12 ILE 400 3.63 6 0.42 0.86 + + + *++ peak 3476 Upper QG GLU 399 - QG2 ILE 400 4.03 11 0.55 0.99 + ++++* + ++++ peak 1613 Upper H ILE 400 - HG3 GLN 401 5.04 6 0.47 1.72 + * +++ + peak 4102 Upper HG12 ILE 400 - QG1 VAL 419 3.90 8 0.73 1.12 + + + +++* + peak 3953 Upper H GLN 401 - HE22 GLN 401 5.41 6 0.55 0.71 ++ +*+ + peak 482 Upper H GLN 401 - QB ALA 402 4.01 11 0.59 0.70 +++ +* + ++ ++ + peak 1793 Upper HB2 GLN 401 - HE22 GLN 405 4.30 6 0.31 0.80 + + * + ++ peak 1229 HG3 GLN 401 - HE22 GLN 405 Upper HG3 GLN 401 - QB ALA 402 4.48 17 1.13 1.39 ++*++ ++ +++ +++++++ peak 4091 Upper QB ALA 402 - QG GLN 405 3.94 7 0.53 0.94 + *+ + + + + peak 4097 Upper HA ARG 403 - QQG VAL 404 3.90 7 0.57 0.70 *++ ++ ++ peak 3578 Upper H VAL 404 - HB VAL 404 2.88 6 0.26 0.70 + +* + ++ peak 728 Upper QQG VAL 404 - QG ARG 408 3.87 10 0.61 0.74 + + * +++ + + ++ peak 3629 Upper QQG VAL 404 - HB3 LEU 418 3.36 11 0.57 0.80 + +++ ++ +* + ++ peak 3593 Upper H GLU 413 - HA GLU 414 4.39 20 0.76 0.84 ++++++++++*+++++++++ peak 3875 Upper HA GLU 413 - H ALA 417 4.25 20 0.76 0.89 ++++++++++++++++++*+ peak 575 Upper HG3 GLU 413 - H GLU 414 4.40 11 0.56 0.77 * + + ++ ++ + + ++ peak 3819 Upper QB ALA 415 - H ALA 417 3.72 20 0.72 0.75 +++++++++++*++++++++ peak 1295 Upper HA ALA 416 - HB VAL 419 3.56 8 0.44 1.13 ++ + + * ++ + peak 3960 Upper HB2 LEU 418 - H VAL 419 3.39 19 0.67 0.73 ++++++++++++*++++ ++ peak 1310 Upper H VAL 419 - HA ASP 420 4.69 11 0.59 0.67 + ++ +* ++ ++ + + peak 626 Upper HA LEU 422 - QD1 LEU 422 3.46 15 0.57 0.64 +++ +++ *++ ++ ++++ peak 933 Upper HA LEU 422 - QD2 LEU 422 2.84 12 0.51 0.71 + +++* ++ ++ ++ + peak 565 Upper QD2 LEU 422 - H ARG 424 3.48 7 0.44 1.19 +++ + *+ + peak 3079 VdW O PRO 38 - C GLY 39 2.80 6 0.11 0.37 + + *++ + VdW HA2 GLY 39 - CD PRO 40 2.60 11 0.13 0.26 + +++ + ++ +++* VdW HA3 GLY 39 - CD PRO 40 2.60 9 0.13 0.31 + * ++++ ++ + VdW HB2 PRO 40 - HD1 TRP 72 2.00 14 0.21 0.27 ++++++ +++*++ ++ VdW CB ALA 43 - HB2 TRP 72 2.60 7 0.13 0.27 + *++ ++ + VdW O ALA 43 - N PHE 47 2.75 6 0.11 0.37 + ++*+ + VdW HB3 ARG 44 - CD2 TRP 72 2.60 14 0.27 0.52 ++*++ +++ ++ ++++ VdW HB3 ARG 44 - CE2 TRP 72 2.60 8 0.14 0.34 + +* + ++ + + VdW HB2 PHE 47 - CD1 LEU 68 2.60 8 0.18 0.62 + + +* + + + + VdW HB2 PHE 47 - CD2 LEU 68 2.60 9 0.24 0.55 + ++++ +*++ VdW CG PHE 47 - C PHE 47 2.90 12 0.19 0.25 + +++ ++ +++ *++ VdW CD1 PHE 47 - C PHE 47 3.10 6 0.13 0.41 + *+ + + + VdW CE1 PHE 47 - HB3 LEU 65 2.60 6 0.09 0.37 + + + + + * VdW HE1 PHE 47 - HB3 LEU 65 2.00 8 0.17 0.46 * ++ ++ + + + VdW CZ PHE 47 - HB2 LEU 87 2.60 18 0.37 0.56 +++++++++*+++ +++++ VdW CZ PHE 47 - CB GLN 91 3.20 11 0.22 0.36 + +++ +++ * +++ VdW CZ PHE 47 - HB2 GLN 91 2.60 12 0.22 0.37 ++ + +++* + +++ + VdW HZ PHE 47 - C LEU 87 2.50 20 0.43 0.53 +++++++++*++++++++++ VdW HZ PHE 47 - O LEU 87 2.30 15 0.27 0.45 +++ + + ++++*+ ++ ++ VdW HE2 PHE 47 - HB3 LEU 65 2.00 8 0.14 0.47 +++ + +* + + VdW CD2 PHE 47 - C PHE 47 3.10 8 0.15 0.38 * + + + + + ++ VdW CG HIS 51 - C HIS 51 2.90 20 0.23 0.25 ++++*+++++++++++++++ VdW CD2 HIS 51 - C HIS 51 3.10 9 0.20 0.22 *++ + + ++ + + VdW CD2 HIS 51 - O TYR 52 2.90 11 0.18 0.25 + ++ + +++ ++ +* VdW CD1 TYR 52 - CD2 LEU 96 3.20 6 0.08 0.25 +++ + + * VdW HE1 TYR 52 - CA PRO 58 2.60 7 0.12 0.25 + + + + ++* VdW HE1 TYR 52 - HA PRO 58 2.00 11 0.16 0.36 + ++ ++ ++ + + *+ VdW HE2 TYR 52 - HA PRO 58 2.00 8 0.10 0.31 +++ + + * + + VdW CD2 TYR 52 - CD2 LEU 96 3.20 7 0.10 0.25 + + ++ * + + VdW N GLU 53 - CG GLU 53 2.85 19 0.20 0.20 ++++++++++++++++*++ VdW OG1 THR 56 - CG GLU 60 2.90 17 0.32 0.39 ++++++++*++ ++++ ++ VdW OG1 THR 56 - HG2 GLU 60 2.30 13 0.20 0.32 +++++++ ++ ++*+ VdW OG1 THR 56 - CD GLU 60 2.80 8 0.14 0.30 +++ + +* + + VdW CG2 THR 56 - HG2 GLU 60 2.60 14 0.32 0.48 + +++++++++ +*+ + VdW HB2 PRO 58 - CB ALA 116 2.60 10 0.22 0.54 ++ + + +++++ * VdW HB3 PRO 58 - CG2 VAL 119 2.60 10 0.16 0.41 ++ + * +++++ + VdW HG3 GLU 60 - C GLU 60 2.50 14 0.21 0.33 + +++++++++ +*+ + VdW HG3 GLU 60 - HE21 GLN 64 1.95 9 0.15 0.25 * + ++++ +++ VdW HA LEU 62 - CD1 LEU 62 2.60 6 0.07 0.27 + + + + * + VdW CD1 LEU 62 - HB2 PRO 112 2.60 7 0.10 0.34 + * + + + ++ VdW N GLN 64 - HG2 GLN 64 2.45 16 0.25 0.35 * ++++++++++ ++++ + VdW H GLN 64 - CG GLN 64 2.55 13 0.20 0.32 +++++++ ++ +++ * VdW O LEU 65 - N CYS 69 2.75 10 0.16 0.31 +*++ + ++ ++ + VdW O LEU 65 - H CYS 69 1.80 6 0.12 0.28 ++ * + + + VdW O LEU 65 - SG CYS 69 3.10 10 0.20 0.53 + +++ + +* +++ VdW CG GLU 67 - C GLU 67 2.90 14 0.19 0.24 + +++++*++ ++++ + VdW O GLU 67 - HG3 GLN 71 2.30 10 0.17 0.40 ++ + * ++++++ VdW CD2 LEU 68 - C LEU 68 3.10 9 0.18 0.45 + ++*+ ++++ VdW SG CYS 69 - HG LEU 84 2.80 7 0.18 0.71 + *+ + +++ VdW SG CYS 69 - CD2 LEU 87 3.40 8 0.13 0.39 + ++ + *++ + VdW SG CYS 69 - CG2 VAL 88 3.40 9 0.17 0.54 + + + + ++ ++* VdW O CYS 69 - HG LEU 73 2.30 9 0.21 0.62 ++++ + ++ *+ VdW O ARG 70 - N ARG 74 2.75 9 0.18 0.43 + +++ +*+ + + VdW CG TRP 72 - C TRP 72 2.90 20 0.24 0.25 +++++++++++++++++*++ VdW CD1 TRP 72 - C TRP 72 3.10 20 0.47 0.52 ++++++++++++++*+++++ VdW HD1 TRP 72 - O TRP 72 2.30 11 0.20 0.29 * + + ++++ + + ++ VdW CZ3 TRP 72 - CG LEU 87 3.20 13 0.21 0.35 +++++ * ++ ++ + ++ VdW CZ3 TRP 72 - HG LEU 87 2.60 20 0.54 0.68 ++++++++++++++++++*+ VdW CH2 TRP 72 - CG LEU 87 3.20 17 0.29 0.43 +++ ++ +++++ ++++*++ VdW CH2 TRP 72 - HG LEU 87 2.60 16 0.44 0.77 +++ ++ +++++ +*+ +++ VdW N LEU 73 - HG LEU 73 2.45 10 0.17 0.36 + +++ +++ * ++ VdW H LEU 73 - CG LEU 73 2.55 9 0.14 0.31 + +++ + + * ++ VdW H LEU 73 - HG LEU 73 1.95 12 0.26 0.58 +++++ +++ *+ ++ VdW O LEU 73 - O ARG 74 2.60 14 0.24 0.40 + +* +++++++ ++++ VdW HA ARG 74 - CD PRO 75 2.60 20 0.30 0.31 +++++++++++++*++++++ VdW C ARG 74 - H GLU 76 2.45 14 0.28 0.37 ++++++ *++ +++++ VdW HA PRO 75 - CE MET 83 2.60 8 0.22 0.48 + + ++* + ++ VdW HB3 PRO 75 - N LYS 80 2.45 9 0.19 0.35 + * +++ ++ ++ VdW HB3 PRO 75 - CA LYS 80 2.60 15 0.25 0.41 +++ + +++++ *+++++ VdW CG GLU 76 - C GLU 76 2.90 18 0.20 0.24 + +++++++*++ +++++++ VdW H VAL 77 - CG2 VAL 77 2.55 9 0.18 0.28 + * +++ + + + + VdW CB ARG 78 - H SER 79 2.55 11 0.23 0.36 ++ + +* + +++++ VdW O SER 79 - HB2 GLN 82 2.30 7 0.12 0.24 + + ++ + *+ VdW O LYS 80 - HB2 LEU 84 2.30 14 0.23 0.44 +++ ++ +++ + *++++ VdW O LYS 80 - CD1 LEU 84 2.90 10 0.17 0.32 + + + +++ + *+ + VdW O GLU 81 - CG GLU 85 2.90 7 0.17 0.26 + + + * + + + VdW O GLN 82 - HG2 GLU 85 2.30 10 0.17 0.27 +*+ +++ ++ ++ VdW O GLN 82 - HG LEU 86 2.30 8 0.12 0.31 +* + + ++ ++ VdW O GLN 82 - CD1 LEU 86 2.90 7 0.18 0.61 + ++ + ++ * VdW O GLN 82 - HD12 LEU 86 2.30 6 0.09 0.35 *+ + ++ + VdW O GLN 82 - CD2 LEU 86 2.90 11 0.17 0.46 ++++ * + +++ ++ VdW HB2 MET 83 - CE MET 83 2.60 12 0.23 0.33 +++ +++* +++ + + VdW O MET 83 - HB2 LEU 86 2.30 7 0.16 0.43 + ++ + ++ * VdW HA LEU 84 - CD2 LEU 87 2.60 20 0.37 0.63 +++++++++++*++++++++ VdW O LEU 84 - CD2 LEU 87 2.90 9 0.15 0.28 * + + + + + +++ VdW O LEU 84 - N VAL 88 2.75 18 0.27 0.33 +++* ++++ ++++++++++ VdW N LEU 86 - CD1 LEU 86 3.05 8 0.12 0.39 + ++ + ++* + VdW N LEU 87 - CD1 LEU 87 3.05 19 0.33 0.42 ++++++++++ *++++++++ VdW N LEU 87 - CD2 LEU 87 3.05 14 0.25 0.42 ++++ + ++ * ++++ ++ VdW H LEU 87 - CG LEU 87 2.55 18 0.24 0.30 ++++++++++ +++ +*+++ VdW H LEU 87 - CD1 LEU 87 2.55 14 0.21 0.33 +++++ * + +++ ++++ VdW H LEU 87 - CD2 LEU 87 2.55 20 0.50 0.72 ++++++++++*+++++++++ VdW H LEU 87 - HD22 LEU 87 1.95 6 0.13 0.58 + * + +++ VdW H LEU 87 - HD23 LEU 87 1.95 9 0.19 0.67 *+ + + ++++ + VdW HD22 LEU 87 - H VAL 88 1.95 8 0.13 0.43 + + + +++* + VdW O LEU 87 - N GLN 91 2.75 7 0.18 0.26 ++ + *+ ++ VdW HG11 VAL 88 - C VAL 88 2.50 7 0.10 0.31 + + * + + + + VdW CA LEU 89 - CD2 LEU 89 3.00 10 0.14 0.25 + + ++ +++ + *+ VdW HA LEU 89 - CD2 LEU 89 2.60 7 0.12 0.26 * + + ++ ++ VdW HB2 LEU 89 - HD3 PRO 112 2.00 20 0.34 0.44 ++++++++++++*+++++++ VdW CA LEU 93 - CD1 LEU 93 3.00 9 0.11 0.26 ++* + ++ + + + VdW HA LEU 93 - CD1 LEU 93 2.60 9 0.19 0.45 +++ + +* + + + VdW O LEU 93 - HB2 LEU 96 2.30 16 0.24 0.33 ++ ++++ ++++++++*+ VdW CB LEU 96 - HG2 GLN 101 2.60 20 0.36 0.43 +++++++++++*++++++++ VdW HB2 LEU 96 - HG2 GLN 101 2.00 16 0.23 0.32 ++++ ++++++++++* + VdW HD21 LEU 96 - HD2 PRO 97 2.00 6 0.07 0.22 + + + + * + VdW O LEU 96 - CG GLN 101 2.90 11 0.19 0.29 + *+++ + ++++ + VdW O LEU 96 - HG3 GLN 101 2.30 19 0.31 0.45 ++++++++++++++++++ * VdW CB PRO 97 - HD2 PRO 98 2.60 16 0.22 0.27 ++ ++++++ ++++ +++* VdW HB2 PRO 97 - HD2 PRO 98 2.00 19 0.26 0.36 +++++++++ +++++++++* VdW CG PRO 97 - CG1 ILE 100 3.20 7 0.18 0.25 + + + * ++ + VdW CG PRO 97 - HG13 ILE 100 2.60 20 0.32 0.42 +++++++++*++++++++++ VdW HG2 PRO 97 - CG1 ILE 100 2.60 19 0.34 0.40 +++++++++++*++++++ + VdW HD2 PRO 97 - HG13 ILE 100 2.00 6 0.16 0.25 + + + + * + VdW H GLU 99 - CG GLU 99 2.55 14 0.18 0.31 + +++++ +*+++ + + + VdW N ILE 100 - HG12 ILE 100 2.45 20 0.35 0.38 ++++++++*+++++++++++ VdW CG2 ILE 100 - CD1 ILE 100 3.00 20 0.30 0.32 ++++++++++++++++++*+ VdW CG2 ILE 100 - CG2 VAL 119 3.20 7 0.09 0.23 +++ * + + + VdW O GLN 101 - HG11 VAL 104 2.30 7 0.09 0.31 + * + + +++ VdW O GLN 101 - NE2 GLN 105 2.75 11 0.19 0.38 +++ + + +++++ * VdW H VAL 104 - CG1 VAL 104 2.55 7 0.20 0.45 ++ ++ ++ * VdW CG2 VAL 104 - C VAL 104 2.90 7 0.20 0.33 ++ ++ ++ * VdW HG23 VAL 104 - C VAL 104 2.50 7 0.14 0.37 + +++* ++ VdW CB PRO 109 - HB2 GLU 114 2.60 7 0.20 0.32 +* + + + ++ VdW HB2 PRO 109 - HB2 GLU 114 2.00 19 0.35 0.45 ++++++++++++++*++++ VdW HG3 PRO 109 - CB ALA 115 2.60 20 0.29 0.36 ++++++++++++++++*+++ VdW H GLU 114 - CG GLU 114 2.55 6 0.09 0.31 ++ * + ++ VdW O ALA 116 - HB2 ASP 120 2.30 8 0.14 0.31 + + + ++*++ VdW H LEU 118 - CG LEU 118 2.55 20 0.30 0.35 +++++++++++++++++++* VdW C LEU 122 - H ARG 124 2.45 7 0.16 0.38 ++* + + ++ VdW HA2 GLY 339 - CD PRO 340 2.60 18 0.22 0.26 ++++++++ +++++*+ +++ VdW HB2 PRO 340 - HD1 TRP 372 2.00 15 0.22 0.27 +++++++++++* +++ VdW HB1 ALA 343 - HB2 TRP 372 2.00 6 0.10 0.35 +++ + + * VdW HB3 ARG 344 - CD2 TRP 372 2.60 11 0.24 0.50 * ++ + +++++ + + VdW HB3 ARG 344 - CE2 TRP 372 2.60 6 0.10 0.36 + + ++ * + VdW HB2 PHE 347 - CB LEU 368 2.60 6 0.15 0.72 + + + + + * VdW HB2 PHE 347 - HB3 LEU 368 2.00 6 0.12 0.65 * + + + + + VdW HB2 PHE 347 - CD2 LEU 368 2.60 9 0.24 0.59 ++ ++ + + ++ * VdW CG PHE 347 - C PHE 347 2.90 10 0.19 0.24 + +++*+++ + + VdW CD1 PHE 347 - C PHE 347 3.10 7 0.13 0.40 + + ++ + +* VdW CE1 PHE 347 - HB3 LEU 365 2.60 7 0.12 0.38 ++ *+ + ++ VdW HE1 PHE 347 - HB3 LEU 365 2.00 8 0.17 0.44 ++ + ++ + +* VdW CZ PHE 347 - HB2 LEU 387 2.60 20 0.41 0.56 ++++++++++++++*+++++ VdW CZ PHE 347 - CB GLN 391 3.20 9 0.19 0.27 + *+++ ++ ++ VdW CZ PHE 347 - HB2 GLN 391 2.60 6 0.15 0.37 + ++ + + * VdW HZ PHE 347 - C LEU 387 2.50 20 0.43 0.53 ++++++++++++++*+++++ VdW HZ PHE 347 - O LEU 387 2.30 14 0.25 0.46 +++ + +++ +++++* + VdW CE2 PHE 347 - HB2 GLN 391 2.60 7 0.14 0.47 ++ ++ + *+ VdW HE2 PHE 347 - HB3 LEU 365 2.00 6 0.12 0.51 + +* + ++ VdW CD2 PHE 347 - C PHE 347 3.10 11 0.18 0.41 ++ ++ ++ ++++ * VdW CG HIS 351 - C HIS 351 2.90 20 0.24 0.25 +*++++++++++++++++++ VdW CD2 HIS 351 - C HIS 351 3.10 9 0.19 0.23 ++* + + ++ + + VdW CD2 HIS 351 - O TYR 352 2.90 7 0.16 0.28 + + + + +* + VdW CD1 TYR 352 - CD2 LEU 396 3.20 7 0.10 0.29 ++ + + +* + VdW HE1 TYR 352 - HA PRO 358 2.00 6 0.09 0.37 + ++ ++ * VdW HE2 TYR 352 - CA PRO 358 2.60 6 0.13 0.28 ++ + + *+ VdW HE2 TYR 352 - HA PRO 358 2.00 12 0.17 0.32 +++ + ++ ++++*+ VdW N GLU 353 - CG GLU 353 2.85 14 0.20 0.20 ++ ++ ++++ +++* + + VdW OG1 THR 356 - CG GLU 360 2.90 16 0.30 0.45 +++++++* + ++ +++ ++ VdW OG1 THR 356 - HG2 GLU 360 2.30 14 0.21 0.36 +++ ++++ + + *++ ++ VdW CG2 THR 356 - HG2 GLU 360 2.60 13 0.29 0.46 +++ ++* + ++ ++ ++ VdW HB2 PRO 358 - CB ALA 416 2.60 9 0.19 0.46 ++ + + * ++++ VdW HB3 PRO 358 - CG2 VAL 419 2.60 8 0.13 0.43 ++ + + * ++ + VdW HG3 GLU 360 - C GLU 360 2.50 13 0.19 0.32 ++* +++ + ++ ++ ++ VdW CD1 LEU 362 - HB2 PRO 412 2.60 6 0.11 0.38 + + +* + + VdW N GLN 364 - HG2 GLN 364 2.45 15 0.23 0.32 +++ +++ + +++ +++*+ VdW H GLN 364 - CG GLN 364 2.55 10 0.20 0.33 +++ + ++*++ + VdW O LEU 365 - N CYS 369 2.75 7 0.13 0.37 ++ * + + + + VdW O LEU 365 - SG CYS 369 3.10 13 0.27 0.60 ++++ + +++* + +++ VdW HA ARG 366 - SG CYS 369 2.80 6 0.16 0.63 + + + *++ VdW CG GLU 367 - C GLU 367 2.90 11 0.17 0.24 + + + +++* ++++ VdW O GLU 367 - HG3 GLN 371 2.30 11 0.15 0.44 ++ + ++++*+ ++ VdW CD2 LEU 368 - C LEU 368 3.10 8 0.17 0.47 ++ ++ + + + * VdW SG CYS 369 - HG LEU 384 2.80 9 0.22 0.70 +++ +++ ++ * VdW SG CYS 369 - CG2 VAL 388 3.40 11 0.23 0.55 ++++ + ++*+ ++ VdW O CYS 369 - HG LEU 373 2.30 11 0.22 0.59 *++ + + + +++++ VdW O ARG 370 - N ARG 374 2.75 7 0.15 0.33 + + * + + + + VdW CG TRP 372 - C TRP 372 2.90 20 0.24 0.25 +++++++++*++++++++++ VdW CG TRP 372 - N LEU 373 3.05 8 0.18 0.33 ++++ *+ ++ VdW CD1 TRP 372 - C TRP 372 3.10 20 0.49 0.55 ++++++*+++++++++++++ VdW HD1 TRP 372 - C TRP 372 2.50 9 0.18 0.28 ++ *+ + + + + + VdW HD1 TRP 372 - O TRP 372 2.30 13 0.20 0.38 ++++ ++ + *++++ + VdW CZ3 TRP 372 - CG LEU 387 3.20 12 0.20 0.41 +++ + + +*+++++ VdW CZ3 TRP 372 - HG LEU 387 2.60 20 0.55 0.70 +++++++*++++++++++++ VdW CH2 TRP 372 - CG LEU 387 3.20 18 0.33 0.46 +++++*++++++++ ++++ VdW CH2 TRP 372 - HG LEU 387 2.60 18 0.51 0.77 ++++++*+++++++ ++++ VdW HH2 TRP 372 - CG LEU 387 2.60 7 0.10 0.30 +++* ++ + VdW N LEU 373 - HG LEU 373 2.45 10 0.17 0.36 +++ + + *++++ VdW H LEU 373 - CG LEU 373 2.55 11 0.15 0.31 +++ + + + +++*+ VdW H LEU 373 - HG LEU 373 1.95 10 0.26 0.60 +++ + + +++*+ VdW CD2 LEU 373 - HB3 MET 383 2.60 7 0.10 0.30 ++++ * ++ VdW O LEU 373 - O ARG 374 2.60 13 0.24 0.57 + ++++ ++++++*+ VdW HA ARG 374 - CD PRO 375 2.60 20 0.30 0.31 +++*++++++++++++++++ VdW C ARG 374 - H GLU 376 2.45 14 0.27 0.37 ++++ + ++ ++++++* VdW O ARG 374 - HE1 MET 383 2.30 7 0.12 0.46 + + +* + + + VdW HA PRO 375 - CE MET 383 2.60 7 0.19 0.35 + + + ++ * + VdW HB3 PRO 375 - N LYS 380 2.45 12 0.22 0.40 + + +++* +++++ + VdW HB3 PRO 375 - CA LYS 380 2.60 18 0.31 0.44 ++++++++++++ ++*++ + VdW CG GLU 376 - C GLU 376 2.90 12 0.15 0.24 +++++ + +*++ ++ VdW H VAL 377 - CG2 VAL 377 2.55 15 0.20 0.27 * + ++ +++++++ ++++ VdW CB ARG 378 - H SER 379 2.55 8 0.19 0.39 ++ + + ++* + VdW O LYS 380 - HB2 LEU 384 2.30 10 0.17 0.38 +*+ + +++ ++ + VdW O LYS 380 - CG LEU 384 2.90 7 0.13 0.47 + ++ + + +* VdW O LYS 380 - HG LEU 384 2.30 6 0.19 0.79 + +* + ++ VdW O LYS 380 - CD1 LEU 384 2.90 10 0.19 0.43 +++* ++ ++ + + VdW O GLN 382 - HG2 GLU 385 2.30 9 0.17 0.39 ++++ + + + *+ VdW O GLN 382 - HG LEU 386 2.30 6 0.10 0.43 ++ + +* + VdW O GLN 382 - CD1 LEU 386 2.90 11 0.23 0.51 ++++ + +++* + + VdW O GLN 382 - HD11 LEU 386 2.30 6 0.08 0.29 * + +++ + VdW O GLN 382 - CD2 LEU 386 2.90 8 0.12 0.40 ++ *+ +++ + VdW CB MET 383 - CE MET 383 3.00 7 0.12 0.25 ++ ++ *+ + VdW HB2 MET 383 - CE MET 383 2.60 18 0.29 0.43 + +++++++++++ ++++*+ VdW O MET 383 - HB2 LEU 386 2.30 9 0.19 0.48 *+ + + ++ + + + VdW O MET 383 - HG LEU 386 2.30 6 0.11 0.60 + + * ++ + VdW HA LEU 384 - CD2 LEU 387 2.60 19 0.35 0.55 ++++++++*++++++++++ VdW O LEU 384 - CD2 LEU 387 2.90 12 0.20 0.31 ++++ + ++* ++++ VdW O LEU 384 - N VAL 388 2.75 16 0.23 0.35 +++++ +++++ ++++*+ VdW HG3 GLU 385 - CD1 LEU 386 2.60 6 0.10 0.29 *+ + ++ + VdW N LEU 386 - CD1 LEU 386 3.05 9 0.18 0.40 ++* + ++++ + VdW N LEU 387 - CD1 LEU 387 3.05 19 0.32 0.38 ++*+++ +++++++++++++ VdW N LEU 387 - CD2 LEU 387 3.05 17 0.25 0.38 ++ +++*++++++++++ + VdW H LEU 387 - CG LEU 387 2.55 17 0.23 0.28 *+++ + +++++ +++++++ VdW H LEU 387 - CD1 LEU 387 2.55 9 0.19 0.35 +++ + ++ +*+ VdW H LEU 387 - CD2 LEU 387 2.55 20 0.50 0.65 ++++++*+++++++++++++ VdW H LEU 387 - HD22 LEU 387 1.95 6 0.13 0.46 + + +++ * VdW H LEU 387 - HD23 LEU 387 1.95 11 0.23 0.54 * +++ + ++ + +++ VdW HD22 LEU 387 - H VAL 388 1.95 7 0.13 0.33 + + * + + ++ VdW O LEU 387 - N GLN 391 2.75 9 0.20 0.27 +++ + +* + + + VdW CA LEU 389 - CD2 LEU 389 3.00 8 0.10 0.25 + + + ++ ++ * VdW HA LEU 389 - CD2 LEU 389 2.60 6 0.09 0.28 + ++ +* + VdW HB2 LEU 389 - HD3 PRO 412 2.00 20 0.32 0.40 ++++++++++*+++++++++ VdW CA LEU 393 - CD1 LEU 393 3.00 13 0.16 0.26 + +++ *+ + ++++ ++ VdW HA LEU 393 - CD1 LEU 393 2.60 14 0.28 0.47 + +++ *+++ ++++ ++ VdW O LEU 393 - HB2 LEU 396 2.30 14 0.22 0.32 ++ +++* ++ +++ +++ VdW CB LEU 396 - HG2 GLN 401 2.60 17 0.30 0.45 +++++ ++ +++ ++*++++ VdW HB2 LEU 396 - HG2 GLN 401 2.00 12 0.19 0.36 ++ ++ + ++ +*+ ++ VdW O LEU 396 - CG GLN 401 2.90 6 0.14 0.28 + + +* + + VdW O LEU 396 - HG3 GLN 401 2.30 14 0.24 0.41 ++ ++ + ++ +++++*+ VdW CB PRO 397 - HD2 PRO 398 2.60 15 0.21 0.27 + +++++++++ *++ + + VdW HB2 PRO 397 - HD2 PRO 398 2.00 19 0.26 0.36 ++++++++++++ *++++++ VdW CG PRO 397 - HG13 ILE 400 2.60 18 0.31 0.42 +*++++++++++ ++++ ++ VdW HG2 PRO 397 - CG1 ILE 400 2.60 18 0.31 0.38 ++++++++++++ +*++ ++ VdW HG2 PRO 397 - HG13 ILE 400 2.00 10 0.19 0.42 ++ + +*+ ++ + + VdW O PRO 397 - HB2 GLN 401 2.30 10 0.19 0.49 + + +++++* + + VdW H GLU 399 - CG GLU 399 2.55 13 0.18 0.30 + +++++++ +++* + VdW N ILE 400 - HG12 ILE 400 2.45 18 0.32 0.38 ++++++++++++ +++* ++ VdW CG2 ILE 400 - CD1 ILE 400 3.00 18 0.28 0.33 +*++++++++++ ++++ ++ VdW O GLN 401 - NE2 GLN 405 2.75 7 0.15 0.36 + + +++ + * VdW H VAL 404 - CG1 VAL 404 2.55 10 0.24 0.44 *++ + + + ++++ VdW HB VAL 404 - CD1 LEU 418 2.60 7 0.13 0.36 * + + + +++ VdW CG2 VAL 404 - C VAL 404 2.90 12 0.22 0.33 +++ + ++ + ++*++ VdW CG2 VAL 404 - N GLN 405 3.05 6 0.11 0.33 + ++ + *+ VdW O VAL 404 - N ARG 408 2.75 8 0.15 0.30 + + + + + *++ VdW O VAL 404 - H ARG 408 1.80 8 0.16 0.31 + + + + + *++ VdW CB PRO 409 - HB2 GLU 414 2.60 8 0.20 0.32 + + ++ ++ + * VdW HB2 PRO 409 - HB2 GLU 414 2.00 16 0.29 0.44 ++++*++ +++++ ++++ VdW HG3 PRO 409 - CB ALA 415 2.60 18 0.29 0.39 ++*+++++++ ++++ ++++ VdW H GLU 414 - CG GLU 414 2.55 7 0.11 0.32 + + * ++ + + VdW H LEU 418 - CG LEU 418 2.55 20 0.29 0.33 +*++++++++++++++++++ VdW H LEU 418 - HG LEU 418 1.95 8 0.18 0.23 + + + *+ ++ + VdW C LEU 422 - H ARG 424 2.45 6 0.14 0.38 + ++ * ++ Angle PSI ARG 46 -48.00 -28.00 6 3.01 11.10 ++*++ + Angle PHI PHE 50 -112.00 -54.00 11 4.79 11.59 + ++++ + +++* + Angle PSI PHE 50 120.00 140.00 7 3.40 7.84 + + + + * ++ Angle PSI THR 56 -15.00 15.00 10 4.55 7.78 + ++++*++ ++ Angle PSI PRO 58 -41.00 -31.00 10 6.20 10.21 + + + ++++ + +* Angle PHI GLN 59 -77.00 -57.00 12 6.31 12.55 ++ + + +++ ++++ * Angle PHI ARG 66 -76.00 -56.00 14 8.09 15.60 ++++++ +*+++ +++ Angle PHI GLU 67 -79.00 -59.00 11 6.76 20.76 + *+++ + ++++ + Angle PHI GLU 76 -78.00 -58.00 15 7.32 14.47 +++++++++ ++ +*++ Angle PSI VAL 77 -29.00 -5.00 17 7.52 11.93 +++++*+++++++++++ Angle PSI SER 79 155.00 175.00 19 17.56 22.07 ++++++++++*++ ++++++ Angle PSI LYS 80 -48.00 -28.00 15 9.32 22.00 +++++ *+ ++++ ++++ Angle PSI GLU 81 -50.00 -30.00 20 14.81 20.28 +++++++++++++*++++++ Angle PHI GLN 82 -76.00 -56.00 11 6.17 16.95 + ++ * ++++ + + + Angle PSI GLN 82 -48.00 -28.00 10 5.57 18.30 +++* + +++++ Angle PHI MET 83 -75.00 -55.00 11 6.40 18.28 +*++ ++++++ + Angle PSI GLU 85 -54.00 -34.00 18 8.52 11.68 +++++++++++ ++*++ ++ Angle PSI LEU 86 -51.00 -31.00 8 4.70 8.53 +*++ + + ++ Angle PHI LEU 87 -77.00 -57.00 18 9.49 13.67 + +++++*++++++++ +++ Angle PHI VAL 88 -78.00 -58.00 20 11.39 16.17 +++++++++++*++++++++ Angle PSI LEU 89 -57.00 -37.00 9 4.49 7.11 * ++ ++ + +++ Angle PHI GLN 91 -74.00 -54.00 12 5.75 9.15 +*+ + + ++ +++++ Angle PSI GLN 91 -46.00 -26.00 20 10.74 13.42 +++++++++++++++*++++ Angle PHI PHE 92 -74.00 -54.00 8 4.70 9.62 ++ *+ ++ ++ Angle PSI PRO 97 132.20 154.90 20 22.42 25.10 +++++++++++++++++++* Angle PSI PRO 98 -46.00 -28.00 20 16.34 20.08 ++++++++++++++++++*+ Angle PHI GLU 99 -76.00 -56.00 20 14.44 19.00 ++++*+++++++++++++++ Angle PHI ILE 100 -73.00 -53.00 20 10.29 15.46 ++++++++++++++++++*+ Angle PHI GLN 101 -71.00 -51.00 16 5.73 7.09 +*+ ++ +++++++++++ Angle PSI ALA 102 -51.00 -31.00 14 5.95 9.20 ++ +*++ ++++ + ++ + Angle PHI GLN 105 -72.00 -52.00 10 4.57 6.71 *++ ++ +++++ Angle PHI ASP 120 -69.00 -49.00 11 5.23 11.28 ++ + ++ +++*++ Angle PHI GLY 121 -84.00 -58.00 6 3.58 8.03 ++ + * + + Angle PSI ARG 346 -48.00 -28.00 6 3.14 8.67 + + + + + * Angle PHI PHE 347 -74.00 -54.00 8 4.15 9.21 ++ ++ + *+ + Angle PHI PHE 350 -112.00 -54.00 8 3.95 7.98 + +++ + * + + Angle PSI PHE 350 120.00 140.00 7 4.53 11.46 + + + + + + * Angle PSI THR 356 -15.00 15.00 10 5.42 20.34 + + + + +* ++ + + Angle PSI PRO 358 -41.00 -31.00 8 5.49 11.55 + + + * ++++ Angle PHI GLN 359 -77.00 -57.00 7 5.26 11.85 + + * + +++ Angle PHI ARG 366 -76.00 -56.00 15 8.28 17.93 ++++++++++*+ + + + Angle PHI GLU 367 -79.00 -59.00 10 5.56 19.13 ++ + *+ + + +++ Angle PHI GLU 376 -78.00 -58.00 17 9.19 25.10 +++ ++++++ +++ +++*+ Angle PSI VAL 377 -29.00 -5.00 18 8.33 15.19 +++ ++ +++++++++++*+ Angle PSI SER 379 155.00 175.00 19 17.25 23.26 ++++++++++++*+++++ + Angle PSI LYS 380 -48.00 -28.00 18 12.44 26.00 + ++++++*+++ +++++++ Angle PSI GLU 381 -50.00 -30.00 20 13.59 24.83 +++++++++++++++*++++ Angle PHI GLN 382 -76.00 -56.00 9 6.04 22.96 ++ ++ ++ * ++ Angle PSI GLN 382 -48.00 -28.00 8 4.26 13.38 +++ + ++* + Angle PHI MET 383 -75.00 -55.00 12 7.13 17.17 +++ +* ++++ + ++ Angle PHI GLU 385 -75.00 -55.00 13 5.35 9.84 +++++ +++ *++++ Angle PSI GLU 385 -54.00 -34.00 20 8.94 14.06 ++++++++*+++++++++++ Angle PSI LEU 386 -51.00 -31.00 10 4.34 10.21 +++ + + +++*+ Angle PHI LEU 387 -77.00 -57.00 20 10.32 17.17 +++++++++++++++++++* Angle PHI VAL 388 -78.00 -58.00 20 11.42 14.23 +++*++++++++++++++++ Angle PSI LEU 389 -57.00 -37.00 8 3.60 6.86 * + + ++ ++ + Angle PHI GLN 391 -74.00 -54.00 18 6.00 7.61 *+++ + +++++++++++++ Angle PSI GLN 391 -46.00 -26.00 20 10.76 13.89 ++++++++++*+++++++++ Angle PSI PRO 397 132.20 154.90 20 22.34 24.95 +++++++++++++*++++++ Angle PSI PRO 398 -46.00 -28.00 20 16.13 19.92 +++++++++*++++++++++ Angle PHI GLU 399 -76.00 -56.00 20 14.62 17.77 ++*+++++++++++++++++ Angle PHI ILE 400 -73.00 -53.00 19 13.19 26.10 ++++++++*++++++++ ++ Angle PHI GLN 401 -71.00 -51.00 15 5.40 7.65 ++*++ ++ + + ++ ++++ Angle PSI GLN 401 -51.00 -31.00 9 5.17 11.23 + ++ ++ + * ++ Angle PSI ALA 402 -51.00 -31.00 14 6.06 10.49 ++ ++ *++ +++++++ Angle PHI GLN 405 -72.00 -52.00 9 4.41 7.22 + ++++ *+ ++ Angle PHI ASP 420 -69.00 -49.00 8 4.68 10.03 ++ + ++ + + * 264 violated distance constraints. 261 violated van der Waals constraints. 67 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.37 +/- 0.08 A (0.26..0.51 A) Average heavy atom RMSD to mean : 0.83 +/- 0.07 A (0.71..0.95 A)