Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 221.67 286 0.1230 4.16 152 113.6 0.57 46 5.4208 23.82 2 223.65 265 0.1252 4.25 146 106.9 0.55 49 5.3023 24.65 3 226.19 284 0.1232 4.03 168 121.4 0.67 54 5.4786 20.76 4 226.31 300 0.1246 4.18 169 117.8 0.62 49 5.2069 25.82 5 226.75 287 0.1237 3.96 173 119.7 0.71 53 5.2629 20.47 6 227.93 312 0.1244 3.92 160 122.6 0.64 47 5.1522 21.17 7 228.67 280 0.1260 4.40 148 112.6 0.78 51 5.2563 22.47 8 228.82 296 0.1239 3.81 169 119.6 0.64 56 5.3371 19.84 9 228.90 290 0.1252 4.09 175 120.8 0.60 46 5.0543 20.89 10 229.90 307 0.1244 4.13 176 122.6 0.63 52 5.2810 23.98 11 230.50 272 0.1273 4.47 166 109.9 0.60 51 4.9694 22.76 12 230.81 277 0.1278 5.33 147 110.2 0.65 51 4.6741 23.84 13 231.13 291 0.1253 4.10 166 117.9 0.51 55 5.6687 21.60 14 231.68 292 0.1241 3.94 179 123.6 0.70 55 5.3521 24.72 15 231.93 296 0.1252 4.24 171 119.1 0.78 55 5.4225 21.83 16 232.93 294 0.1255 4.22 166 122.1 0.69 55 5.4630 23.18 17 233.62 270 0.1292 4.97 147 106.2 0.58 48 4.9569 22.33 18 233.99 267 0.1273 5.21 166 113.4 0.64 52 4.9231 24.06 19 234.45 284 0.1258 4.24 179 124.4 0.63 54 5.0849 20.05 20 234.58 293 0.1246 4.34 185 124.1 0.89 58 5.4199 27.43 Ave 229.72 287 0.1253 4.30 165 117.4 0.65 52 5.2343 22.78 +/- 3.48 12 0.0016 0.40 12 5.7 0.08 3 0.2300 1.97 Min 221.67 265 0.1230 3.81 146 106.2 0.51 46 4.6741 19.84 Max 234.58 312 0.1292 5.33 185 124.4 0.89 58 5.6687 27.43 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.33 14 0.17 0.26 + ++ + + +++*++ +++ peak 736 Upper HA ALA 42 - H ARG 46 4.23 8 0.15 0.35 + ++++ + +* peak 1576 Upper HA ARG 44 - QE PHE 47 5.50 20 0.77 1.16 +++++++++++++++*++++ peak 1843 Upper QB LEU 45 - HA ARG 46 4.17 7 0.15 0.52 * + + + + + + peak 1874 Upper HA ARG 46 - H PHE 50 5.05 6 0.14 0.47 + + + + +* peak 771 Upper QD PHE 47 - HG LEU 65 3.95 19 0.38 0.72 ++++++++ ++++++*++++ peak 305 Upper QD PHE 47 - H ARG 70 4.91 20 0.62 0.91 ++++++++++++++++*+++ peak 97 Upper QD PHE 47 - QG1 VAL 388 4.99 16 0.31 0.73 ++ + ++ ++++++++ ++* peak 14111 Upper QE PHE 47 - HG LEU 65 3.95 18 0.47 0.89 ++++++++ ++++++++*+ peak 317 Upper QE PHE 47 - HG LEU 68 5.50 20 0.46 0.92 ++++++++++++++++++*+ peak 2527 Upper HZ PHE 47 - H CYS 69 4.91 20 0.85 1.09 +++*++++++++++++++++ peak 86 Upper HZ PHE 47 - HB VAL 88 4.23 20 2.89 3.49 +++++++++++++++++*++ peak 290 Upper HZ PHE 47 - QG1 VAL 388 3.94 20 1.30 1.52 ++++++++++++*+++++++ peak 293 Upper HZ PHE 47 - QB GLN 391 3.80 19 0.90 1.42 +++++++++++++++++ +* peak 288 Upper HZ PHE 47 - QG GLN 391 4.36 11 0.28 0.76 ++++++ +++ +* peak 295 Upper H ARG 48 - QG ARG 48 3.76 6 0.10 0.40 + + + +* + peak 747 Upper HE ARG 48 - HH2 TRP 72 4.81 19 0.67 1.10 *++++++++++++++ ++++ peak 134 Upper H PHE 50 - QQD LEU 68 4.62 7 0.13 0.37 + ++ + * ++ peak 2509 Upper QD PHE 50 - QQD LEU 68 3.30 15 0.34 0.53 ++++*+++ + ++++ ++ peak 279 Upper QD PHE 50 - QB ALA 395 3.16 20 2.00 2.48 +++*++++++++++++++++ peak 278 Upper QE PHE 50 - HA TYR 52 3.84 10 0.25 0.74 +++* + + ++ ++ peak 72 Upper QE PHE 50 - QD TYR 52 3.63 19 1.03 1.48 ++++*+++++ +++++++++ peak 60 Upper QE PHE 50 - H GLU 53 5.39 7 0.12 0.32 ++ + + + + * peak 797 Upper QE PHE 50 - QG GLU 53 5.50 14 0.24 0.49 ++++ *++++ ++++ + peak 2090 Upper QE PHE 50 - HB3 GLN 64 4.05 18 0.70 1.34 +*+++++++++ +++++ ++ peak 265 Upper QE PHE 50 - QQD LEU 68 4.11 16 0.32 0.50 +++++++++* +++ + ++ peak 269 Upper QE PHE 50 - QB ALA 395 3.53 19 1.02 1.52 +++*++++++ +++++++++ peak 18164 Upper H TYR 52 - QD TYR 52 3.89 15 0.21 0.28 +++*+++++ ++++ ++ peak 62 Upper QB TYR 52 - QB ALA 395 4.42 13 0.60 1.31 +++++++ ++*+ ++ peak 8347 Upper QD TYR 52 - QB PRO 58 3.68 18 0.44 0.83 ++ +++++++ ++++++++* peak 245 Upper QD TYR 52 - QB ALA 395 3.89 13 0.68 1.27 +++++++ ++++ +* peak 18175 Upper QD TYR 52 - QB LEU 396 4.03 20 1.34 1.81 +++++++*++++++++++++ peak 8340 Upper QD TYR 52 - QD1 LEU 396 4.54 19 0.99 1.43 ++++++++ ++++++*++++ peak 251 Upper QD TYR 52 - QD1 ILE 400 4.34 20 0.84 1.35 +++++++++++++++++*++ peak 18115 Upper QE TYR 52 - HA GLU 54 3.22 9 0.26 0.74 + +*+ + ++ ++ peak 49 Upper QE TYR 52 - QG2 THR 56 4.33 20 0.63 1.05 ++++++++++*+++++++++ peak 236 Upper QE TYR 52 - H ALA 61 4.95 18 0.34 0.59 ++++ +++++*++++++++ peak 871 Upper QE TYR 52 - QB ALA 61 3.54 13 0.28 0.59 ++++ ++++* ++ ++ peak 1664 Upper QE TYR 52 - QB LEU 96 3.60 20 1.86 2.29 +++++++++++++++++*++ peak 8330 Upper QE TYR 52 - QD PHE 392 4.90 8 0.16 0.65 + + + *++ ++ peak 10326 Upper QE TYR 52 - QB ALA 395 4.44 19 0.83 1.37 +++++++++++++*+++ ++ peak 234 Upper HA GLU 53 - H ALA 55 3.49 18 0.39 0.73 ++++++*+++++++ ++++ peak 3905 Upper HB3 GLU 53 - HB THR 56 4.81 10 0.18 0.42 + + ++++ ++* + peak 2101 Upper QG GLU 53 - QB ALA 61 3.76 9 0.19 0.56 ++ *+++ +++ peak 1607 Upper QG GLU 54 - H GLY 57 5.00 14 0.23 0.43 +*++++++ + ++ + ++ peak 825 Upper HA THR 56 - HB THR 56 2.40 19 0.26 0.33 +++++++++++ ++*+++++ peak 110 Upper QG2 THR 56 - H LEU 62 5.31 15 0.35 0.63 ++++ ++*++ ++++ ++ peak 1774 Upper QG2 THR 56 - QE2 GLN 64 3.69 13 0.27 0.68 ++++* ++++++ ++ peak 1772 Upper H GLY 57 - H GLU 60 5.28 17 0.35 0.68 ++++++++ * ++++++++ peak 398 Upper H GLY 57 - QG GLU 60 4.87 16 0.29 0.68 + ++++++++ ++ ++ *++ peak 824 Upper H GLN 59 - HG2 GLN 59 3.91 10 0.22 0.49 ++++ * +++ ++ peak 835 Upper H GLN 59 - QG GLN 59 3.33 6 0.10 0.30 * + + + + + peak 835 Upper HA GLN 59 - HG3 GLN 59 3.74 7 0.15 0.48 +*+ + + + + peak 2203 Upper HA GLN 59 - QD1 LEU 62 4.92 18 0.36 0.64 ++++++++++*++++++ + peak 2290 Upper QB GLN 59 - H LEU 62 4.22 20 0.66 0.83 ++++++++++++++++++*+ peak 881 Upper QG GLN 59 - QQD LEU 62 4.17 18 0.55 1.28 +++++++++++++ ++*+ + peak 2276 Upper QE2 GLN 59 - HG LEU 62 5.34 19 0.83 1.79 ++++++++++* ++++++++ peak 2298 Upper QE2 GLN 59 - QQD LEU 62 4.31 6 0.16 0.68 + + + ++* peak 2301 Upper H GLU 60 - H LEU 62 4.32 9 0.14 0.37 +++ + +*+++ peak 175 Upper HA GLU 60 - HG2 GLU 60 3.55 6 0.14 0.25 + ++ +* + peak 2227 Upper HA GLU 60 - H LEU 62 4.41 9 0.18 0.37 ++ + +*+++ + peak 2247 Upper QB ALA 61 - QD PHE 392 3.43 20 1.17 1.41 ++++++++++*+++++++++ peak 8145 Upper QB ALA 61 - QE PHE 392 3.37 20 0.72 1.04 ++++++++++*+++++++++ peak 8146 Upper H LEU 62 - HG LEU 62 3.31 19 0.54 0.73 ++++++*+++++++++++ + peak 884 Upper H LEU 62 - QG GLN 64 5.34 6 0.14 0.62 + +++ * + peak 879 Upper QQD LEU 62 - QE PHE 92 4.26 20 4.22 5.33 +++++++++++*++++++++ peak 8307 Upper QQD LEU 62 - QG PRO 412 4.12 11 0.29 1.03 +++ + +*+++ ++ peak 18268 Upper QD2 LEU 62 - HB3 PRO 412 4.56 16 0.31 0.59 +++++++ +*++++++ + peak 18266 Upper QB ALA 63 - H LEU 65 4.20 18 0.39 0.60 +++ ++++ +++*+++++++ peak 1698 Upper H GLN 64 - HE22 GLN 64 5.20 8 0.20 0.65 +*++ + + + + peak 388 Upper HA GLN 64 - HE22 GLN 64 5.18 8 0.23 0.65 + +++ + *+ + peak 394 Upper HA ARG 66 - HB2 CYS 69 5.14 17 0.31 0.69 ++++++++*+++++ +++ peak 2546 Upper HA GLU 67 - QD ARG 70 4.16 8 0.11 0.31 ++* + + + ++ peak 2593 Upper HA GLU 67 - HD3 ARG 70 4.84 10 0.27 0.61 + + ++ + ++ * + + peak 2591 Upper HA CYS 69 - HB2 TRP 72 5.23 10 0.21 0.43 + + ++ + +++ +* peak 2638 Upper QB CYS 69 - HH2 TRP 72 4.35 17 0.34 0.80 +++++++++ ++++*+++ peak 200 Upper HA ARG 70 - QD PRO 75 3.93 20 0.63 0.82 ++*+++++++++++++++++ peak 1188 Upper QG ARG 70 - QB LEU 73 4.27 6 0.12 0.33 + + + + * + peak 1902 Upper HD2 ARG 70 - H ARG 74 5.50 16 0.51 0.91 + ++++ +++*+++ ++++ peak 2606 Upper QD ARG 70 - H ARG 74 4.79 7 0.20 0.41 + ++ + + * + peak 2605 Upper H TRP 72 - HA ARG 74 5.00 20 0.98 1.13 +++++++++++*++++++++ peak 2671 Upper QB TRP 72 - HZ3 TRP 72 4.12 20 0.55 0.58 ++++++++++++++++*+++ peak 212 Upper QB TRP 72 - H ARG 74 5.33 8 0.18 0.35 ++ ++ +++* peak 2647 Upper HD1 TRP 72 - QD1 LEU 86 4.29 13 0.25 0.74 +++ ++*++++ +++ peak 225 Upper HD1 TRP 72 - QQD LEU 86 3.75 11 0.24 0.72 + +++ ++* + +++ peak 225 Upper HD1 TRP 72 - QD2 LEU 86 4.29 9 0.25 0.85 + ++ +*++++ peak 224 Upper HE3 TRP 72 - QD1 LEU 387 4.40 20 0.84 1.35 ++++++++++++++++*+++ peak 209 Upper HE3 TRP 72 - QD2 LEU 387 4.40 20 1.11 1.56 +++++++++*++++++++++ peak 208 Upper HE1 TRP 72 - QD1 LEU 73 5.28 6 0.16 0.37 + *++ + + peak 261 Upper HZ2 TRP 72 - QQD LEU 387 4.14 20 0.90 1.67 +++++++++*++++++++++ peak 18227 Upper QQD LEU 73 - HG LEU 86 4.60 18 0.77 1.19 ++*+ ++++++++++++ ++ peak 3066 Upper QD2 LEU 73 - HG LEU 387 4.33 14 0.37 0.93 *++ + + +++++++ ++ peak 8184 Upper QD2 LEU 73 - QD2 LEU 387 3.80 6 0.14 0.64 ++ + +* + peak 13134 Upper H ARG 74 - QQD LEU 84 4.40 20 1.69 1.86 +++++++++++++++++*++ peak 3026 Upper QB PRO 75 - HE3 LYS 80 5.28 6 0.14 0.43 + +++ +* peak 2873 Upper HA GLU 76 - H ARG 78 4.80 16 0.27 0.43 ++++++++ +++*++ ++ peak 300 Upper H VAL 77 - QG1 VAL 77 3.25 12 0.25 0.52 +++ ++ ++ + +*+ + peak 1028 Upper H ARG 78 - QG MET 83 4.86 15 0.29 0.54 ++++ +++++++++* + peak 2983 Upper QB ARG 78 - H MET 83 4.07 18 0.32 0.56 +++++++++++++++* ++ peak 1077 Upper H SER 79 - H GLN 82 4.18 20 0.56 0.74 +++++++++++++++*++++ peak 340 Upper HA SER 79 - H GLN 82 4.71 6 0.12 0.28 + + + + *+ peak 342 Upper HA LYS 80 - QE MET 83 3.15 11 0.31 0.66 +*+ ++++++ ++ peak 1639 Upper H MET 83 - QG MET 83 3.45 12 0.19 0.52 +++ ++++++ ++* peak 1068 Upper HA MET 83 - QE MET 83 3.74 9 0.17 0.48 *++ ++ + +++ peak 1640 Upper HA MET 83 - QB LEU 86 3.61 12 0.30 0.61 ++ * +++ +++++ + peak 2976 Upper H LEU 84 - HG LEU 84 3.74 16 0.31 0.54 +++* +++++++++++ + peak 3022 Upper HA LEU 84 - QD2 LEU 87 4.28 7 0.14 0.38 + *+++ ++ peak 3124 Upper QB LEU 84 - H LEU 86 4.07 11 0.24 0.37 ++ + *+ ++ + +++ peak 3009 Upper QB LEU 84 - HA VAL 88 4.65 20 1.18 1.46 ++++*+++++++++++++++ peak 3138 Upper H GLU 85 - HB VAL 88 3.32 20 1.45 1.66 +++++++++++++++*++++ peak 1084 Upper H GLU 85 - QG1 VAL 88 4.85 20 0.87 1.11 +++++++++++++++*++++ peak 1090 Upper H GLU 85 - QQG VAL 88 4.22 18 0.42 0.71 ++++*++ ++++++++++ + peak 1090 Upper H GLU 85 - QG2 VAL 88 4.85 6 0.12 0.50 ++ * + ++ peak 1089 Upper H LEU 86 - HB VAL 88 3.96 20 0.71 1.02 +++++++++++++++*++++ peak 1092 Upper H LEU 87 - QD2 LEU 87 3.78 10 0.16 0.38 +++ *+ +++++ peak 3091 Upper HG LEU 87 - QD2 LEU 373 4.33 6 0.20 0.98 + ++ + * + peak 18184 Upper QQD LEU 87 - H LEU 89 3.87 7 0.14 0.56 + + ++ +*+ peak 1132 Upper QQD LEU 87 - H GLN 91 4.23 7 0.15 0.61 + ++ +* + + peak 1154 Upper QD1 LEU 87 - HE3 TRP 372 4.40 20 0.98 1.50 ++++++*+++++++++++++ peak 10209 Upper QQD LEU 87 - HZ2 TRP 372 4.14 20 1.16 1.58 ++++++++++++++++++*+ peak 8227 Upper QD1 LEU 87 - QD2 LEU 373 3.80 12 0.37 0.84 +++ ++ *+++++ + peak 18186 Upper QD2 LEU 87 - HE3 TRP 372 4.40 20 1.12 1.45 +++++++*++++++++++++ peak 10208 Upper QD2 LEU 87 - QD2 LEU 373 3.80 11 0.25 0.63 ++ ++ +++++ *+ peak 3134 Upper HA VAL 88 - QB PRO 112 4.79 20 0.63 1.21 +++++++++++*++++++++ peak 3139 Upper QQG VAL 88 - H GLN 91 4.15 18 0.49 0.83 + ++++++++++++++ +*+ peak 1159 Upper QQG VAL 88 - QD PHE 92 3.89 20 1.20 1.78 ++++++++++++*+++++++ peak 150 Upper QQG VAL 88 - HA PRO 112 4.56 6 0.13 0.50 ++ *+ ++ peak 3743 Upper QG1 VAL 88 - QD PHE 347 4.99 15 0.29 0.79 + + +++ *++ +++++++ peak 4111 Upper QG1 VAL 88 - HZ PHE 347 3.94 20 1.34 1.58 ++++++++++++*+++++++ peak 10293 Upper H LEU 89 - QG PRO 112 3.99 7 0.14 0.42 + + +++ +* peak 1129 Upper HA GLN 91 - H ALA 95 4.06 19 0.96 1.43 ++*++++++ ++++++++++ peak 449 Upper QB GLN 91 - HZ PHE 347 3.80 18 0.61 1.31 + ++++++*+++++++ +++ peak 10288 Upper H PHE 92 - QB PRO 112 4.41 19 0.68 1.15 ++++++++++++++++ +*+ peak 1166 Upper QD PHE 92 - QE TYR 352 4.90 7 0.15 0.76 + ++++ +* peak 326 Upper QD PHE 92 - QB ALA 361 3.43 19 0.98 1.24 + +*++++++++++++++++ peak 18145 Upper QE PHE 92 - QB ALA 95 3.43 17 0.81 1.36 +++++++++++ ++++ *+ peak 1722 Upper QE PHE 92 - HA ALA 115 4.42 14 0.21 0.42 +++++++ ++++ +*+ peak 3893 Upper QE PHE 92 - HB VAL 119 4.26 7 0.16 0.48 + + + ++ *+ peak 157 Upper QE PHE 92 - QB ALA 361 3.37 20 0.76 1.01 +*++++++++++++++++++ peak 18146 Upper HZ PHE 92 - QB ALA 115 4.42 14 0.26 0.53 ++++++++ *+++ ++ peak 178 Upper HZ PHE 92 - H VAL 119 4.89 13 0.27 0.51 ++++++++ +*+ ++ peak 627 Upper HZ PHE 92 - H ASP 120 5.50 14 0.37 0.70 +++*++++ ++++ ++ peak 628 Upper HA LEU 93 - QB ALA 95 4.52 20 0.47 0.75 +++++++++++++++++*++ peak 3274 Upper HA LEU 93 - H LEU 96 4.12 6 0.22 1.36 + ++++ * peak 461 Upper QQD LEU 93 - H VAL 104 4.90 7 0.15 0.61 * ++++ + + peak 3293 Upper QQD LEU 93 - HA PRO 112 3.92 18 0.40 0.69 ++ +++ +*+++++++++++ peak 3278 Upper H GLY 94 - QE2 GLN 101 4.77 12 0.29 1.04 ++++ ++ +++ + +* peak 433 Upper QA GLY 94 - QB LEU 96 4.38 14 0.37 0.66 + ++++++ + +*++ ++ peak 3340 Upper QA GLY 94 - QE2 GLN 101 3.31 6 0.16 0.85 + + + * ++ peak 455 Upper QB ALA 95 - QD PHE 350 3.16 20 1.76 2.33 ++++++++*+++++++++++ peak 10278 Upper QB ALA 95 - QE PHE 350 3.53 18 0.84 1.18 + ++++++*++ ++++++++ peak 8164 Upper QB ALA 95 - QB TYR 352 4.42 8 0.21 0.99 ++ ++* ++ + peak 18347 Upper QB ALA 95 - QD TYR 352 3.89 7 0.22 1.17 ++ +* + ++ peak 8175 Upper QB ALA 95 - QE TYR 352 4.44 16 0.57 1.45 + +++++++* ++++ +++ peak 10234 Upper H LEU 96 - HA GLN 101 5.10 20 0.49 0.81 +++++++++++++++++++* peak 462 Upper H LEU 96 - HG2 GLN 101 5.50 12 0.24 0.75 + + ++++++ + *+ + peak 1183 Upper QB LEU 96 - QD TYR 352 4.03 20 1.35 1.67 ++++*+++++++++++++++ peak 18340 Upper QD1 LEU 96 - HG13 ILE 100 5.50 14 0.26 0.53 +++ ++ +*++ + ++++ peak 3470 Upper QQD LEU 96 - H GLN 105 4.90 16 0.35 0.63 + + ++*++++ +++++++ peak 1220 Upper QD1 LEU 96 - QD TYR 352 4.54 19 0.78 1.41 +*++++++++++ +++++++ peak 10251 Upper QD2 LEU 96 - HB3 GLN 101 5.50 11 0.40 0.92 * ++ ++++ + ++ + peak 4064 Upper QD PRO 97 - H ILE 100 3.39 15 0.29 0.48 +++*+++++ ++++ ++ peak 240 Upper HD3 PRO 97 - H ILE 100 4.21 20 0.65 0.79 +++++*++++++++++++++ peak 240 Upper HA PRO 98 - H GLN 101 3.71 20 0.47 0.87 +++++++++++++++*++++ peak 469 Upper HA PRO 98 - HE22 GLN 101 5.04 7 0.25 0.93 + + +++ * + peak 478 Upper HA GLU 99 - H GLN 101 4.71 12 0.24 0.57 ++++ ++ ++ *+++ peak 2032 Upper H ILE 100 - QD1 ILE 100 3.09 20 0.47 0.68 ++++++++++++*+++++++ peak 232 Upper HA ILE 100 - H VAL 104 4.08 14 0.31 0.65 * + +++++++++ +++ peak 737 Upper QD1 ILE 100 - QB ARG 123 3.51 13 0.36 0.73 ++ ++ ++++* ++ + + peak 4039 Upper QD1 ILE 100 - QD TYR 352 4.34 20 0.97 1.39 +++++++++++*++++++++ peak 8115 Upper H GLN 101 - HG2 GLN 101 4.28 16 0.24 0.35 ++++ +++++++ ++ +* + peak 4109 Upper H GLN 101 - QG GLN 101 3.67 11 0.19 0.31 + + + ++*+ ++ + + peak 4109 Upper HA VAL 104 - QD2 LEU 118 4.16 9 0.19 0.27 +++ + +*+ + + peak 3938 Upper QQG VAL 104 - HA ARG 108 3.91 11 0.25 0.55 ++ ++ ++ * + ++ + peak 3634 Upper HB3 PRO 112 - QD2 LEU 362 4.56 12 0.27 0.62 + +++ +++++ + +* peak 8266 Upper QG PRO 112 - QQD LEU 362 4.12 11 0.26 0.69 + + ++ *+ + +++ + peak 8268 Upper HA GLU 113 - H ALA 115 4.27 20 0.47 0.59 +++++++++++++++++*++ peak 567 Upper HA GLU 113 - QB ALA 117 4.47 15 0.34 0.65 + + +++ ++*++ + ++++ peak 1696 Upper HA GLU 114 - H ALA 116 3.79 20 0.38 0.73 +++++++*++++++++++++ peak 3874 Upper QB GLU 114 - H ALA 117 4.27 20 0.40 0.54 +++++++*++++++++++++ peak 1292 Upper H ALA 115 - QD1 LEU 118 4.29 6 0.14 0.27 +++ + + * peak 1286 Upper H ALA 115 - QD2 LEU 118 4.29 20 0.32 0.36 ++++++++*+++++++++++ peak 3917 Upper QB ALA 115 - H ALA 117 3.90 20 0.63 0.71 +++++++++++++++++++* peak 1295 Upper H ALA 116 - HG LEU 118 3.97 20 0.34 0.42 ++++*+++++++++++++++ peak 974 Upper H ALA 117 - QB ASP 120 4.80 16 0.26 0.43 +++ ++++++ +*++ +++ peak 1289 Upper QB ALA 117 - HB2 ASP 120 4.62 9 0.17 0.34 + + + + ++* ++ peak 1490 Upper QB ALA 117 - HB3 ASP 120 4.62 9 0.19 0.34 + + +++ + ++ * peak 1487 Upper QQD LEU 118 - H GLY 121 4.36 20 0.59 0.77 +++++++++++++++++*++ peak 1322 Upper H LEU 122 - HB3 LEU 122 3.37 12 0.18 0.27 + + +++ + + + +++* peak 1327 Upper HA ARG 123 - HG2 ARG 123 3.54 7 0.12 0.30 ++ *++ + + peak 1231 Upper H GLU 341 - HB2 GLU 341 3.33 16 0.20 0.26 +++ +++ +++++++*+ + peak 10736 Upper QB ALA 343 - H PHE 347 4.31 6 0.15 0.33 + ++*+ + peak 10678 Upper HA ARG 344 - QE PHE 347 5.50 19 0.83 1.09 + +++++++*++++++++++ peak 11843 Upper QD PHE 347 - HG LEU 365 3.95 16 0.36 0.67 + +++ ++*++++++ +++ peak 10305 Upper QD PHE 347 - H ARG 370 4.91 20 0.55 0.87 +++++++++++++++++*++ peak 10097 Upper QE PHE 347 - QQD LEU 362 5.44 6 0.12 0.44 * +++ + + peak 12310 Upper QE PHE 347 - HG LEU 365 3.95 17 0.58 1.11 +* +++ +++++++++ +++ peak 10317 Upper QE PHE 347 - HG LEU 368 5.50 20 0.49 0.71 ++++++*+++++++++++++ peak 12527 Upper HZ PHE 347 - H CYS 369 4.91 20 0.85 1.09 +++++++++++++++++*++ peak 10086 Upper HZ PHE 347 - HB VAL 388 4.23 20 3.06 3.64 +*++++++++++++++++++ peak 10290 Upper H ARG 348 - QG ARG 348 3.76 6 0.10 0.26 + +* + + + peak 10747 Upper HE ARG 348 - HH2 TRP 372 4.81 20 0.72 1.41 ++++++*+++++++++++++ peak 10134 Upper QD PHE 350 - QQD LEU 368 3.30 14 0.28 0.57 + +*+ ++++ ++++ ++ peak 10279 Upper QE PHE 350 - QD TYR 352 3.63 20 0.77 1.16 ++++++++*+++++++++++ peak 10060 Upper QE PHE 350 - QG GLU 353 5.50 11 0.23 0.49 ++++ +++ + * + + peak 12090 Upper QE PHE 350 - HB3 GLN 364 4.05 17 0.57 1.05 + ++++++*+ ++++++ ++ peak 10265 Upper QE PHE 350 - QQD LEU 368 4.11 16 0.39 0.73 + +*++++++ ++++ +++ peak 10269 Upper H TYR 352 - QD TYR 352 3.89 6 0.15 0.27 ++ ++ *+ peak 10062 Upper QD TYR 352 - QB PRO 358 3.68 19 0.47 1.16 +*+++++++++++ ++++++ peak 10245 Upper QE TYR 352 - H GLU 353 4.24 6 0.15 0.39 + ++ +*+ peak 10059 Upper QE TYR 352 - QG2 THR 356 4.33 20 0.55 0.71 +++++++++++*++++++++ peak 10236 Upper QE TYR 352 - H ALA 361 4.95 19 0.39 0.63 + +++++++++*++++++++ peak 10871 Upper QE TYR 352 - QB ALA 361 3.54 18 0.34 0.51 + +++++*++ +++++++++ peak 11664 Upper QE TYR 352 - QB LEU 396 3.60 20 1.89 3.44 +*++++++++++++++++++ peak 18330 Upper HA GLU 353 - H ALA 355 3.49 19 0.40 0.56 + ++*+++++++++++++++ peak 13905 Upper HB3 GLU 353 - HB THR 356 4.81 14 0.25 0.43 + + ++ +++ ++ ++++* peak 12101 Upper QG GLU 353 - QB ALA 361 3.76 16 0.27 0.48 + ++++++++*+ +++ ++ peak 11607 Upper QG GLU 354 - H GLY 357 5.00 7 0.17 0.35 + +++ + +* peak 10825 Upper HA THR 356 - HB THR 356 2.40 20 0.24 0.28 ++++++++*+++++++++++ peak 10110 Upper HB THR 356 - QG GLU 360 4.46 11 0.18 0.50 + + + + + + ++++* peak 12105 Upper QG2 THR 356 - H LEU 362 5.31 18 0.38 0.67 + ++++++*++++++++ ++ peak 11774 Upper QG2 THR 356 - QE2 GLN 364 3.69 17 0.33 0.62 + + +++++++++ ++*+++ peak 11772 Upper H GLY 357 - H GLU 360 5.28 15 0.27 0.52 +++++ ++ *+++ ++++ peak 10398 Upper H GLY 357 - QG GLU 360 4.87 20 0.35 0.63 ++++++++++++++++*+++ peak 10824 Upper QD PRO 358 - QE2 GLN 359 4.62 8 0.20 0.66 + + + ++ +* + peak 10846 Upper H GLN 359 - HG2 GLN 359 3.91 7 0.15 0.46 + + +++ + * peak 10835 Upper H GLN 359 - HE22 GLN 359 4.67 8 0.20 0.58 + + + ++ +* + peak 10167 Upper HA GLN 359 - HG3 GLN 359 3.74 7 0.14 0.48 + + +* + + + peak 12203 Upper HA GLN 359 - QD1 LEU 362 4.92 16 0.35 0.55 ++ +++ + +*+ +++++++ peak 12290 Upper QB GLN 359 - H LEU 362 4.22 20 0.60 0.81 ++++++++*+++++++++++ peak 10881 Upper QG GLN 359 - QQD LEU 362 4.17 19 0.55 1.20 ++++++++++*++++++++ peak 12276 Upper QE2 GLN 359 - HG LEU 362 5.34 19 0.71 1.48 ++++++++++ ++++++*++ peak 12298 Upper QE2 GLN 359 - QQD LEU 362 4.31 10 0.26 0.76 + + +* + ++ + ++ peak 12301 Upper HA GLU 360 - H LEU 362 4.41 10 0.19 0.44 + + ++*+ + + + + peak 12247 Upper HA GLU 360 - H ALA 363 3.61 9 0.15 0.46 + ++++ * + + + peak 10389 Upper QG GLU 360 - H GLN 364 5.28 9 0.16 0.40 + + + + *+ + ++ peak 12244 Upper QB ALA 361 - HG LEU 365 4.43 6 0.28 1.41 +* + + + + peak 11599 Upper H LEU 362 - HG LEU 362 3.31 20 0.57 0.72 +++++++++*++++++++++ peak 10884 Upper H LEU 362 - QG GLN 364 5.34 10 0.29 0.69 + ++++ * + + + + peak 10879 Upper QQD LEU 362 - QE PHE 392 4.26 20 4.04 5.21 +++++++++++++++++*++ peak 18307 Upper QB ALA 363 - H LEU 365 4.20 15 0.37 0.61 ++++ +*++++ ++++ + peak 11698 Upper H GLN 364 - HG3 GLN 364 3.69 9 0.22 0.60 + + ++ * + + + + peak 10908 Upper H ARG 366 - QD ARG 366 4.04 9 0.14 0.32 + *++++ + ++ peak 10940 Upper HA ARG 366 - HB2 CYS 369 5.14 18 0.37 0.60 + ++++ +*+++++++++++ peak 12546 Upper HA GLU 367 - QD ARG 370 4.16 9 0.13 0.31 ++++ +++ * + peak 12593 Upper HA GLU 367 - HD3 ARG 370 4.84 12 0.31 0.61 ++++ + ++* +++ + peak 12591 Upper H LEU 368 - HG LEU 368 4.23 8 0.14 0.36 + + ++ *+ + + peak 12528 Upper HA CYS 369 - HB2 TRP 372 5.23 11 0.18 0.45 + ++ ++ +*++ + + peak 12638 Upper QB CYS 369 - HH2 TRP 372 4.35 18 0.39 0.91 +++ ++*++++++++ ++++ peak 10200 Upper HA ARG 370 - QD PRO 375 3.93 20 0.62 0.82 +++++*++++++++++++++ peak 11188 Upper HG3 ARG 370 - H ARG 374 5.19 6 0.12 0.41 ++ *++ + peak 12604 Upper QD ARG 370 - H ARG 374 4.79 9 0.19 0.39 ++ + + ++*++ peak 12605 Upper HD2 ARG 370 - H ARG 374 5.50 17 0.52 0.89 ++++++++++*+++++ + peak 12606 Upper H TRP 372 - HA ARG 374 5.00 20 0.98 1.12 +++++++++*++++++++++ peak 12671 Upper QB TRP 372 - HZ3 TRP 372 4.12 20 0.54 0.58 +++++++++*++++++++++ peak 10212 Upper QB TRP 372 - H ARG 374 5.33 13 0.24 0.41 *++ ++ +++ ++++ + peak 12647 Upper HD1 TRP 372 - QQD LEU 386 3.75 16 0.34 0.78 +++++++++ ++++ +*+ peak 10225 Upper HD1 TRP 372 - QD1 LEU 386 4.29 10 0.27 0.74 + ++ +++ +++ * peak 10225 Upper HD1 TRP 372 - QD2 LEU 386 4.29 14 0.46 0.99 ++ +++++ * ++++ ++ peak 10224 Upper HE3 TRP 372 - QD2 LEU 373 4.48 7 0.20 0.82 + + + + ++ * peak 10211 Upper QQD LEU 373 - HG LEU 386 4.60 15 0.46 1.16 + +*+++++ ++++ +++ peak 13066 Upper H ARG 374 - QQD LEU 384 4.40 20 1.74 2.23 ++++++++++++++++*+++ peak 13026 Upper HA GLU 376 - H ARG 378 4.80 8 0.18 0.42 + +* + +++ + peak 10300 Upper H VAL 377 - QG1 VAL 377 3.25 8 0.16 0.42 ++* + + + ++ peak 11028 Upper H ARG 378 - QG MET 383 4.86 10 0.21 0.58 + +++* +++ + + peak 12983 Upper QB ARG 378 - H MET 383 4.07 14 0.26 0.45 + +++++++++ + ++* peak 11077 Upper H SER 379 - H GLN 382 4.18 19 0.49 0.82 ++*++++++++ ++++++++ peak 10340 Upper HA LYS 380 - QE MET 383 3.15 9 0.24 0.57 + +++ +++ * + peak 11639 Upper H MET 383 - QG MET 383 3.45 15 0.30 0.52 +++++ +++ *++++ + + peak 11068 Upper H MET 383 - QE MET 383 3.48 8 0.24 0.85 + + + +++* + peak 11070 Upper HA MET 383 - QE MET 383 3.74 6 0.12 0.50 + * + + + + peak 11640 Upper HA MET 383 - QB LEU 386 3.61 6 0.14 0.61 *++ ++ + peak 12976 Upper HA MET 383 - QD2 LEU 386 4.28 6 0.16 0.58 + + ++* + peak 12975 Upper H LEU 384 - HG LEU 384 3.74 11 0.22 0.53 + +*++++ + + + + peak 13022 Upper QB LEU 384 - H LEU 386 4.07 13 0.24 0.37 ++ + +++ +++*+ ++ peak 13009 Upper QB LEU 384 - HA VAL 388 4.65 20 1.24 1.59 ++++++++++*+++++++++ peak 13138 Upper H GLU 385 - HB VAL 388 3.32 20 1.41 1.68 +++++++++++++++*++++ peak 11084 Upper H GLU 385 - QQG VAL 388 4.22 18 0.40 0.58 *+++++++ ++++++++++ peak 11090 Upper H GLU 385 - QG1 VAL 388 4.85 20 0.83 1.19 +++++++++++++++*++++ peak 11090 Upper H LEU 386 - HB VAL 388 3.96 20 0.73 0.99 ++++++++++++++++*+++ peak 11092 Upper HA LEU 386 - HB2 LEU 389 4.73 6 0.08 0.29 * + + + ++ peak 11888 Upper QQD LEU 387 - H LEU 389 3.87 11 0.23 0.57 *+ + + +++++ ++ peak 11132 Upper QQD LEU 387 - H GLN 391 4.23 13 0.33 0.73 ++ + +*+ +++++ ++ peak 11154 Upper HA VAL 388 - QB PRO 412 4.79 20 0.71 0.90 +++++++++++*++++++++ peak 13139 Upper QQG VAL 388 - H GLN 391 4.15 16 0.41 0.85 + ++++++*+ ++++ +++ peak 11159 Upper QQG VAL 388 - QD PHE 392 3.89 20 1.24 1.74 ++++++++++++*+++++++ peak 10150 Upper H LEU 389 - QG PRO 412 3.99 10 0.19 0.42 +++ + + +++ + * peak 11129 Upper QQD LEU 389 - H ALA 415 3.86 7 0.13 0.48 ++ +*+ + + peak 11287 Upper HA GLN 391 - QA GLY 394 4.13 14 0.34 0.61 ++++++++ *++ + ++ peak 13220 Upper HA GLN 391 - H ALA 395 4.06 15 0.47 1.45 ++++++ *++++ ++++ peak 10449 Upper H PHE 392 - QB PRO 412 4.41 16 0.55 1.07 + ++++++*+ ++++ +++ peak 11166 Upper QE PHE 392 - QB ALA 395 3.43 18 0.76 1.14 +++*+++++++ ++++ +++ peak 11722 Upper QE PHE 392 - HA ALA 415 4.42 10 0.19 0.34 ++ *++++ + + + peak 13893 Upper QE PHE 392 - HB VAL 419 4.26 6 0.13 0.50 + ++ + *+ peak 10157 Upper HZ PHE 392 - QB ALA 415 4.42 16 0.30 0.54 ++++++++++ *+++ ++ peak 10178 Upper HZ PHE 392 - H VAL 419 4.89 17 0.32 0.58 +*++++++++ +++++ ++ peak 10627 Upper HZ PHE 392 - H ASP 420 5.50 15 0.30 0.58 ++++++++* + ++++ + peak 10628 Upper H LEU 393 - QD1 LEU 393 3.78 13 0.20 0.51 +++ *+++ +++ +++ peak 10766 Upper HA LEU 393 - QB ALA 395 4.52 19 0.45 0.74 ++++++++ ++++*++++++ peak 13274 Upper HA LEU 393 - H LEU 396 4.12 18 0.36 1.09 ++++++++ +++++++*++ peak 10461 Upper QQD LEU 393 - H VAL 404 4.90 10 0.20 0.57 *+ + + + ++ + + + peak 13293 Upper QD1 LEU 393 - H GLN 405 5.35 10 0.17 0.35 +++ *+++ + ++ peak 13301 Upper QQD LEU 393 - HA PRO 412 3.92 17 0.40 0.71 ++*+ +++++ +++ +++++ peak 13278 Upper QA GLY 394 - QB LEU 396 4.38 9 0.24 0.76 ++ +++ +* + + peak 13340 Upper H LEU 396 - HA GLN 401 5.10 18 0.34 0.56 + +++++++++++ +++*++ peak 10462 Upper H LEU 396 - HG2 GLN 401 5.50 14 0.29 0.64 *+ ++++ ++++++++ peak 11183 Upper HB3 LEU 396 - HE22 GLN 401 5.16 13 0.36 0.86 *++++++ ++++ ++ peak 11208 Upper HG LEU 396 - QQG VAL 419 4.00 6 0.13 0.42 + + + + * + peak 13956 Upper QD1 LEU 396 - HG13 ILE 400 5.50 19 0.41 0.60 +++++*+++++ ++++++++ peak 13470 Upper QQD LEU 396 - H GLN 405 4.90 16 0.32 0.51 ++++++ ++*++++++ + peak 11220 Upper QD2 LEU 396 - HB3 GLN 401 5.50 18 0.63 0.97 *+++++++ ++++ ++++++ peak 13515 Upper QD PRO 397 - H ILE 400 3.39 15 0.23 0.29 ++++++++ + +++* ++ peak 10240 Upper HD3 PRO 397 - H ILE 400 4.21 20 0.65 0.72 +++*++++++++++++++++ peak 10240 Upper HA PRO 398 - H GLN 401 3.71 19 0.34 0.57 + ++++++*+++++++++++ peak 10469 Upper HA PRO 398 - HE22 GLN 401 5.04 13 0.23 0.56 +++++ ++*+ ++ ++ peak 10478 Upper HA GLU 399 - H GLN 401 4.71 6 0.15 0.29 ++ * + ++ peak 12032 Upper H ILE 400 - QD1 ILE 400 3.09 20 0.49 0.70 ++*+++++++++++++++++ peak 10232 Upper HA ILE 400 - H VAL 404 4.08 17 0.44 0.66 *+++++++++ ++++ +++ peak 10737 Upper QG2 ILE 400 - QB ARG 403 3.43 9 0.18 0.31 *++++ + + ++ peak 13543 Upper QD1 ILE 400 - QB ARG 423 3.51 6 0.18 0.71 + ++ + * + peak 14039 Upper H GLN 401 - HG2 GLN 401 4.28 18 0.28 0.34 +++++++ ++*++ ++++++ peak 14109 Upper H GLN 401 - QG GLN 401 3.67 16 0.24 0.30 +++++++ + ++++*+++ peak 14109 Upper QB ALA 402 - H GLN 405 4.69 6 0.18 0.24 ++* + + + peak 11218 Upper HA VAL 404 - QD2 LEU 418 4.16 7 0.14 0.30 + ++ * + ++ peak 13938 Upper QQG VAL 404 - HA ARG 408 3.91 14 0.27 0.48 +++ ++++*+++ ++ + peak 13634 Upper H GLN 405 - QG GLN 405 3.51 14 0.20 0.35 +++++++ ++++* ++ peak 11215 Upper H GLU 413 - HG3 GLU 413 4.00 8 0.15 0.44 * +++ + +++ peak 11267 Upper HA GLU 413 - H ALA 415 4.27 20 0.44 0.55 ++++++++*+++++++++++ peak 10567 Upper HA GLU 413 - QB ALA 417 4.47 19 0.48 1.40 +++++++++ *+++++++++ peak 11696 Upper HA GLU 414 - H ALA 416 3.79 19 0.34 0.46 +++++++++* +++++++++ peak 13874 Upper QB GLU 414 - H ALA 417 4.27 20 0.33 0.59 ++++++++++*+++++++++ peak 11292 Upper H ALA 415 - QD2 LEU 418 4.29 20 0.33 0.45 ++++++++++*+++++++++ peak 13917 Upper QB ALA 415 - H ALA 417 3.90 20 0.60 0.69 ++++++++++*+++++++++ peak 11295 Upper H ALA 416 - HG LEU 418 3.97 20 0.37 0.46 +*++++++++++++++++++ peak 10974 Upper H ALA 417 - QB ASP 420 4.80 11 0.18 0.36 *+ ++++++ ++ + peak 11289 Upper QB LEU 418 - HG LEU 422 4.31 11 0.20 0.29 + +++ + + ++* ++ peak 14017 Upper QQD LEU 418 - H GLY 421 4.36 20 0.60 0.74 ++++++++++*+++++++++ peak 11322 Upper H LEU 422 - HB3 LEU 422 3.37 20 0.25 0.28 +++++++++++++*++++++ peak 11327 Upper HA ARG 423 - QD ARG 423 4.12 6 0.13 0.41 ++ + + * + peak 11235 VdW CE1 PHE 47 - HA LEU 87 2.60 8 0.14 0.45 +++ + + +*+ VdW HE1 PHE 47 - HA LEU 87 2.00 6 0.09 0.32 *++ + + + VdW CZ PHE 47 - HA LEU 87 2.60 14 0.21 0.43 +++ +++ ++++++ +* VdW CE2 PHE 47 - HA LEU 87 2.60 8 0.14 0.44 + ++ ++ * ++ VdW HE2 PHE 47 - HA LEU 87 2.00 6 0.10 0.33 + ++ + *+ VdW CD1 PHE 50 - HA3 GLY 94 2.60 6 0.12 0.49 *+++ + + VdW CE1 PHE 50 - O ALA 61 2.90 8 0.13 0.45 + ++ + + + + * VdW CE1 PHE 50 - HA3 GLY 94 2.60 7 0.20 0.67 *+++ + + + VdW HZ PHE 50 - CB ALA 61 2.60 6 0.14 0.51 ++++ * + VdW CE2 PHE 50 - O ALA 61 2.90 8 0.14 0.42 + +++* + ++ VdW HE2 PHE 50 - O ALA 61 2.30 6 0.11 0.48 * ++ + + + VdW CD2 PHE 50 - HA3 GLY 94 2.60 6 0.09 0.35 + + + + * + VdW CB TYR 52 - O GLY 94 2.90 6 0.12 0.44 * + ++ ++ VdW HB2 TYR 52 - O GLY 94 2.30 6 0.09 0.34 ++ +* ++ VdW CG2 THR 56 - C THR 56 2.90 11 0.20 0.27 +++++ + + + *+ + VdW HA2 GLY 57 - CD PRO 58 2.60 12 0.20 0.27 +*++ +++ + ++ + + VdW HG2 PRO 58 - NE2 GLN 59 2.45 11 0.20 0.42 +++++++ *++ + VdW O PRO 58 - CD2 LEU 62 2.90 7 0.12 0.43 +*+ + ++ + VdW H GLN 59 - CG GLN 59 2.55 6 0.11 0.41 ++ + ++ * VdW CG GLU 60 - C GLU 60 2.90 9 0.13 0.24 +++* + + + + + VdW HB3 LEU 62 - HB2 PRO 412 2.00 8 0.15 0.34 *+++ + ++ + VdW CD1 LEU 62 - HB2 PHE 392 2.60 6 0.12 0.36 + + * ++ + VdW CD1 LEU 62 - CG PHE 392 3.20 6 0.10 0.29 + +* ++ + VdW O GLN 64 - HG LEU 68 2.30 11 0.20 0.46 +++ *+ + + ++ + + VdW O LEU 65 - SG CYS 69 3.10 14 0.29 0.47 +++++++++ *++ ++ VdW O ARG 66 - SG CYS 69 3.10 9 0.18 0.34 + ++ + + ++ *+ VdW O GLU 67 - N GLN 71 2.75 11 0.20 0.38 + ++++ *+ ++ + + VdW O GLU 67 - H GLN 71 1.80 7 0.16 0.36 +++ *+ + + VdW HA CYS 69 - CE3 TRP 72 2.60 19 0.28 0.37 +++*++++++++++++ +++ VdW HA CYS 69 - HE3 TRP 72 2.00 17 0.30 0.41 ++++ +++ ++++++++ *+ VdW SG CYS 69 - N ARG 70 3.25 8 0.19 0.43 + + ++++* + VdW SG CYS 69 - H ARG 70 2.75 19 0.30 0.43 ++++++++*+++++++ +++ VdW O CYS 69 - HB2 LEU 73 2.30 11 0.24 0.48 + +*++ ++ +++ + VdW C ARG 70 - N TRP 72 2.95 7 0.18 0.24 *++ ++ + + VdW C ARG 70 - H TRP 72 2.45 19 0.29 0.36 +++++*+++++++++ ++++ VdW CG TRP 72 - C TRP 72 2.90 20 0.25 0.25 ++++++++++++++++*+++ VdW CG TRP 72 - N LEU 73 3.05 19 0.38 0.45 ++++++++++++++*++ ++ VdW CZ3 TRP 72 - HG LEU 73 2.60 6 0.15 0.34 + *++ + + VdW CZ2 TRP 72 - HB2 LEU 86 2.60 16 0.36 0.53 +*++ +++ +++++++ ++ VdW HZ2 TRP 72 - O MET 83 2.30 8 0.17 0.44 +*+ + ++ + + VdW HZ2 TRP 72 - HB2 LEU 86 2.00 18 0.40 0.57 *+++ ++++++++++++ ++ VdW HH2 TRP 72 - N LEU 87 2.45 11 0.20 0.42 ++ ++ +* ++++ + VdW HH2 TRP 72 - CA LEU 87 2.60 6 0.17 0.60 + ++ *+ + VdW O TRP 72 - C LEU 73 2.80 6 0.17 0.24 + + ++* + VdW O LEU 73 - C ARG 74 2.80 12 0.23 0.35 ++++ ++ ++ * + ++ VdW CG1 VAL 77 - C VAL 77 2.90 9 0.12 0.24 +++ + * + + + + VdW HA MET 83 - SD MET 83 2.80 11 0.15 0.36 +++ *+++++ ++ VdW CA LEU 84 - CD1 LEU 84 3.00 11 0.18 0.26 ++* ++++ ++ + + VdW HB3 LEU 84 - SG CYS 369 2.80 11 0.17 0.36 ++ + + ++ ++*+ + VdW C LEU 84 - N LEU 86 2.95 12 0.21 0.31 +++ ++ +++++ +* VdW C LEU 84 - H LEU 86 2.45 6 0.12 0.23 + + + *+ + VdW O LEU 84 - C GLU 85 2.80 16 0.24 0.33 ++++ +++ +++++++ +* VdW O LEU 84 - N LEU 86 2.75 14 0.30 0.51 +++ ++ +++++++ +* VdW O LEU 84 - N LEU 87 2.75 11 0.20 0.40 +++*+ ++ + ++ + VdW O LEU 84 - HG LEU 87 2.30 7 0.12 0.49 + *+ ++ + + VdW O LEU 84 - CD1 LEU 87 2.90 12 0.27 0.49 +++ ++ *++++ ++ VdW O LEU 84 - HD12 LEU 87 2.30 8 0.24 0.78 ++ * +++++ VdW HG LEU 87 - HB2 LEU 387 2.00 8 0.13 0.42 + + *+ ++ ++ VdW HG LEU 87 - CD2 LEU 387 2.60 6 0.10 0.40 + + ++ *+ VdW CD1 LEU 87 - C LEU 87 3.10 10 0.21 0.42 + +++ +++ ++* VdW HD11 LEU 87 - N VAL 88 2.45 6 0.13 0.49 +* ++ + + VdW CD2 LEU 87 - C LEU 87 3.10 12 0.28 0.59 +++ ++ +++++ *+ VdW CD2 LEU 87 - O LEU 87 2.90 12 0.26 0.51 *++ ++ +++++ ++ VdW CD2 LEU 87 - O LEU 387 2.90 6 0.12 0.38 + + + * ++ VdW HD22 LEU 87 - O LEU 87 2.30 6 0.09 0.35 +* + +++ VdW O LEU 87 - HB2 GLN 91 2.30 10 0.22 0.56 *+ ++++ +++ + VdW CG1 VAL 88 - C VAL 88 2.90 20 0.28 0.32 +*++++++++++++++++++ VdW HB2 LEU 89 - CD PRO 112 2.60 7 0.13 0.25 + + ++++ * VdW HB2 LEU 89 - HD3 PRO 112 2.00 8 0.16 0.37 + +++ +++* VdW HG LEU 89 - N GLU 90 2.45 7 0.10 0.38 *+ + + ++ + VdW CD2 LEU 89 - C LEU 89 3.10 8 0.14 0.39 + + +++ + *+ VdW O LEU 89 - HB3 PHE 92 2.30 7 0.14 0.32 ++ ++ + *+ VdW CB GLN 91 - HE21 GLN 91 2.55 8 0.14 0.34 + + + ++* ++ VdW HB2 PHE 92 - CD1 LEU 362 2.60 13 0.24 0.49 +* + + + +++++++ + VdW O PHE 92 - N ALA 95 2.75 6 0.16 0.35 + + ++ *+ VdW O LEU 93 - CD GLN 101 2.80 8 0.19 0.51 + + *+ ++ + + VdW O LEU 93 - OE1 GLN 101 2.60 6 0.13 0.58 + * + + + + VdW CB ALA 95 - CB ALA 395 3.20 15 0.41 0.63 + +++++++* ++++ ++ VdW CB ALA 95 - HB1 ALA 395 2.60 11 0.21 0.42 ++++++ +*+ ++ VdW CB ALA 95 - HB3 ALA 395 2.60 9 0.16 0.49 + ++ + * ++++ VdW CB ALA 95 - C ALA 395 3.10 8 0.16 0.51 + + ++ *++ + VdW HB1 ALA 95 - CB ALA 395 2.60 7 0.16 0.48 +* + ++ ++ VdW HB1 ALA 95 - HB1 ALA 395 2.00 6 0.09 0.34 + + + +* + VdW HB2 ALA 95 - CB ALA 395 2.60 7 0.14 0.45 +++ + +* + VdW HB3 ALA 95 - CB ALA 395 2.60 13 0.20 0.46 + *++++++ ++++ + VdW HB3 ALA 95 - C ALA 395 2.50 6 0.14 0.56 ++++ +* VdW O PRO 97 - HB2 GLN 101 2.30 7 0.18 0.43 ++ + + + * + VdW HA ARG 108 - CD PRO 109 2.60 13 0.22 0.30 ++ + ++++ + ++* ++ VdW O GLU 113 - NE2 GLN 359 2.75 7 0.12 0.49 + * + + ++ + VdW O ARG 344 - N ARG 348 2.75 6 0.16 0.43 + + + + + * VdW CD1 PHE 347 - CZ3 TRP 372 3.20 6 0.10 0.39 + + ++ +* VdW O CYS 349 - C PHE 350 2.80 11 0.18 0.26 + ++++++ + + + * VdW CD1 PHE 350 - HA3 GLY 394 2.60 9 0.14 0.41 + + + + +* + ++ VdW CD1 PHE 350 - C GLY 394 3.10 6 0.09 0.32 + + + + +* VdW CE2 PHE 350 - O ALA 361 2.90 9 0.17 0.45 + + ++ +* + ++ VdW HE2 PHE 350 - O ALA 361 2.30 8 0.12 0.44 + + ++ * + ++ VdW N HIS 351 - CG HIS 351 2.85 11 0.19 0.22 +++ + *+ ++++ + VdW HA HIS 351 - OE1 GLN 401 2.30 10 0.18 0.46 +*+++ + ++ ++ VdW CB TYR 352 - O GLY 394 2.90 7 0.14 0.39 + *++ ++ + VdW HB3 TYR 352 - O GLY 394 2.30 13 0.23 0.64 + +++++* ++++ ++ VdW CD1 TYR 352 - C TYR 352 3.10 6 0.11 0.32 + + * + + + VdW CG2 THR 356 - C THR 356 2.90 7 0.19 0.23 ++ + *+ ++ VdW HA2 GLY 357 - CD PRO 358 2.60 9 0.18 0.23 ++ + ++ + *+ + VdW N GLN 359 - HG2 GLN 359 2.45 7 0.12 0.36 + + + + ++ * VdW H GLN 359 - CG GLN 359 2.55 9 0.15 0.39 + + + + +++* + VdW H GLN 359 - HG2 GLN 359 1.95 7 0.11 0.34 + + + + ++ * VdW O GLN 359 - N ALA 363 2.75 6 0.15 0.28 + + + * + + VdW N LEU 362 - HD22 LEU 362 2.45 7 0.12 0.42 + + +* + ++ VdW O GLN 364 - HG LEU 368 2.30 7 0.15 0.44 + * + + ++ + VdW O LEU 365 - SG CYS 369 3.10 13 0.30 0.56 ++++ + ++ ++*+ ++ VdW O ARG 366 - SG CYS 369 3.10 12 0.19 0.34 + ++++++++ +*+ VdW O GLU 367 - N GLN 371 2.75 11 0.21 0.42 + ++ +*+ + +++ + VdW O GLU 367 - H GLN 371 1.80 9 0.17 0.37 + * +++ +++ + VdW O LEU 368 - HB3 TRP 372 2.30 6 0.10 0.31 + ++ * + + VdW HA CYS 369 - CE3 TRP 372 2.60 18 0.27 0.36 ++*++++++ ++++++ +++ VdW HA CYS 369 - HE3 TRP 372 2.00 16 0.27 0.54 ++++*++++++++ + ++ VdW SG CYS 369 - H ARG 370 2.75 14 0.24 0.37 + ++ + ++*+++++ + + VdW O CYS 369 - N LEU 373 2.75 6 0.18 0.40 + ++ + * + VdW O CYS 369 - HB2 LEU 373 2.30 12 0.23 0.54 + + + +++ ++ *+++ VdW C ARG 370 - N TRP 372 2.95 8 0.16 0.24 + + ++ +* + + VdW C ARG 370 - H TRP 372 2.45 18 0.29 0.41 + ++++ +++++*+++++++ VdW CG TRP 372 - C TRP 372 2.90 20 0.25 0.26 ++++++*+++++++++++++ VdW CG TRP 372 - N LEU 373 3.05 16 0.28 0.42 + +++*++++ +++++ ++ VdW CZ2 TRP 372 - HB2 LEU 386 2.60 6 0.13 0.47 +++ ++ * VdW CH2 TRP 372 - HA LEU 387 2.60 6 0.16 0.54 + ++ + * + VdW HZ2 TRP 372 - CB LEU 386 2.60 9 0.24 0.54 * ++ +++ +++ VdW HZ2 TRP 372 - HB2 LEU 386 2.00 13 0.28 0.57 + ++++++ ++++ *+ VdW HZ2 TRP 372 - HB3 LEU 386 2.00 6 0.10 0.39 + + ++ +* VdW HH2 TRP 372 - N LEU 387 2.45 8 0.14 0.48 +++ ++ + + * VdW HH2 TRP 372 - CA LEU 387 2.60 14 0.30 0.63 + ++ +++ +++++ +*+ VdW HH2 TRP 372 - HA LEU 387 2.00 14 0.33 0.62 ++++ ++ ++++* + ++ VdW O LEU 373 - C ARG 374 2.80 11 0.21 0.32 +++ +++*+ +++ VdW CG1 VAL 377 - C VAL 377 2.90 7 0.08 0.22 ++ + + * ++ VdW O LYS 380 - CD2 LEU 384 2.90 6 0.10 0.29 + + + + *+ VdW HA MET 383 - SD MET 383 2.80 9 0.14 0.38 + *++ +++ + + VdW CA LEU 384 - CD1 LEU 384 3.00 14 0.19 0.27 + + ++++ ++ + ++++* VdW HA LEU 384 - HG LEU 387 2.00 7 0.13 0.36 * + +++ ++ VdW O LEU 384 - C GLU 385 2.80 9 0.19 0.29 + ++++ ++ + * VdW O LEU 384 - N LEU 386 2.75 7 0.18 0.43 + ++ + ++ * VdW O LEU 384 - HG LEU 387 2.30 14 0.22 0.40 +++ + + ++++*++ ++ VdW CD1 LEU 387 - C LEU 387 3.10 14 0.27 0.47 +++ + + +++++++ +* VdW CD1 LEU 387 - N VAL 388 3.05 7 0.14 0.35 ++ *+ + + + VdW CD2 LEU 387 - C LEU 387 3.10 6 0.13 0.59 ++ + +* + VdW O LEU 387 - CB GLN 391 2.90 8 0.17 0.52 + ++ + +*+ + VdW O LEU 387 - HB2 GLN 391 2.30 14 0.30 0.58 ++++++++ + +++ *+ VdW CG1 VAL 388 - C VAL 388 2.90 20 0.27 0.32 +++++++++++++++++*++ VdW HB2 LEU 389 - HD3 PRO 412 2.00 6 0.15 0.38 + ++ +*+ VdW HG LEU 389 - N GLU 390 2.45 7 0.13 0.37 + + + + ++ * VdW CD2 LEU 389 - C LEU 389 3.10 6 0.13 0.61 ++ + + *+ VdW O PHE 392 - N ALA 395 2.75 11 0.20 0.35 +++ ++ +*+ +++ VdW HA LEU 393 - CD2 LEU 393 2.60 9 0.14 0.34 *+ ++ ++ +++ VdW HA2 GLY 394 - NE2 GLN 401 2.45 9 0.14 0.28 +++ + + ++ +* VdW HB3 LEU 396 - HD2 PRO 397 2.00 16 0.22 0.36 +++++++ +*++ +++ ++ VdW CG2 ILE 400 - C ILE 400 2.90 10 0.17 0.26 *++++ + ++ ++ VdW HB2 GLN 401 - HE21 GLN 401 1.95 7 0.13 0.25 + + ++* ++ VdW HA ARG 408 - CD PRO 409 2.60 17 0.24 0.29 + +++++++++++ +++* + VdW CG GLU 413 - C GLU 413 2.90 8 0.09 0.23 + +++ + ++* VdW H ARG 423 - CG ARG 423 2.55 12 0.22 0.40 +++++ ++ + + +* + Angle PSI CYS 49 -51.00 -5.00 20 12.92 19.80 *+++++++++++++++++++ Angle PHI PHE 50 -112.00 -54.00 17 11.05 16.34 ++++++*++++ ++++ ++ Angle PHI HIS 51 -128.00 -90.00 7 3.88 11.80 ++ *++ + + Angle PSI HIS 51 99.00 143.00 11 5.09 11.33 +++* ++++ ++ + Angle PHI TYR 52 -106.00 -68.00 9 5.21 15.22 + +* + + ++++ Angle PSI TYR 52 120.00 140.00 16 8.32 14.77 ++++*+++++ ++++ ++ Angle PHI LEU 62 -71.00 -51.00 7 4.64 17.37 + + + +*++ Angle PHI ALA 63 -76.00 -56.00 6 3.94 8.85 ++ + + * + Angle PHI ARG 66 -76.00 -56.00 18 11.00 17.63 +++++++++++ *++++++ Angle PHI GLU 67 -79.00 -59.00 20 14.59 19.43 ++++*+++++++++++++++ Angle PHI CYS 69 -76.00 -56.00 17 8.20 14.80 ++++*++++ ++++++++ Angle PSI GLN 71 -47.00 -17.00 17 8.74 17.48 ++ +++++++++++ +*++ Angle PHI GLU 76 -78.00 -58.00 19 10.23 17.23 ++++++++++++++++* ++ Angle PSI GLU 76 -40.00 -6.00 10 7.05 17.27 +++ ++ * + + ++ Angle PHI VAL 77 -118.00 -86.00 15 7.81 17.44 ++++ ++ ++++*++ ++ Angle PSI SER 79 155.00 175.00 20 12.50 17.30 ++++++++++++*+++++++ Angle PHI GLN 82 -76.00 -56.00 19 9.17 13.61 ++ +*+++++++++++++++ Angle PHI GLU 85 -75.00 -55.00 20 20.02 27.43 +++++++++++++++++++* Angle PSI LEU 87 -51.00 -31.00 19 11.25 19.61 ++*+++++++++++++ +++ Angle PHI VAL 88 -78.00 -58.00 14 7.83 15.89 *+ ++ ++++++++ + + Angle PHI LEU 89 -70.00 -50.00 10 6.11 16.26 + ++ ++ +++ *+ Angle PSI LEU 89 -57.00 -37.00 10 5.13 21.77 + + + +++*++ + Angle PHI GLU 90 -73.00 -53.00 10 4.78 10.87 + ++* ++ ++ ++ Angle PSI PHE 92 -55.00 -35.00 9 7.13 19.47 ++ ++ + ++ * + Angle PHI LEU 93 -72.00 -52.00 8 5.65 16.61 ++ ++++ *+ Angle PSI LEU 93 -49.00 -29.00 7 4.28 13.40 * + + +++ + Angle PHI GLY 94 -80.00 -56.00 7 5.14 21.83 + + ++ * + + Angle PSI GLY 94 -46.00 -8.00 12 5.53 12.11 + ++++*+ +++ ++ Angle PSI PRO 97 132.20 154.90 20 16.85 22.91 +++++++++++*++++++++ Angle PSI PRO 98 -46.00 -28.00 20 9.23 15.49 ++++++++++++++++++*+ Angle PHI GLU 99 -76.00 -56.00 20 10.92 19.25 ++++++++++++++++++*+ Angle PSI CYS 349 -51.00 -5.00 20 15.60 20.89 +++++++++*++++++++++ Angle PHI PHE 350 -112.00 -54.00 17 14.28 20.67 ++++++++++ +++++ +* Angle PHI HIS 351 -128.00 -90.00 13 6.48 13.31 + + ++ + ++*+ +++ + Angle PSI HIS 351 99.00 143.00 12 6.69 15.85 + + ++*+ ++++ ++ Angle PSI TYR 352 120.00 140.00 15 7.07 13.27 + ++*+++++ ++++ ++ Angle PHI LEU 362 -71.00 -51.00 10 5.42 15.24 + + + +* ++ + + + Angle PHI ALA 363 -76.00 -56.00 7 4.51 10.09 + + + +*+ + Angle PHI ARG 366 -76.00 -56.00 18 11.59 16.81 +++++*++++ +++++ +++ Angle PHI GLU 367 -79.00 -59.00 20 13.10 21.27 ++++++++++++++*+++++ Angle PHI CYS 369 -76.00 -56.00 17 8.27 13.11 ++++ + ++ +++*++++++ Angle PSI CYS 369 -50.00 -30.00 7 3.69 10.20 + ++ +*+ + Angle PSI GLN 371 -47.00 -17.00 19 11.47 19.93 +*+++ ++++++++++++++ Angle PHI GLU 376 -78.00 -58.00 18 7.37 12.79 +++++*++++ ++++++++ Angle PSI GLU 376 -40.00 -6.00 6 4.32 21.17 +* + ++ + Angle PHI VAL 377 -118.00 -86.00 6 3.18 14.50 +* + + + + Angle PSI SER 379 155.00 175.00 20 12.68 20.76 ++*+++++++++++++++++ Angle PHI GLN 382 -76.00 -56.00 17 8.63 14.23 +*++++++++ +++++++ Angle PSI LEU 384 -52.00 -32.00 6 4.05 13.41 * + ++ ++ Angle PHI GLU 385 -75.00 -55.00 20 16.06 24.06 +++++++++++++++++*++ Angle PSI GLU 385 -54.00 -34.00 6 2.41 6.24 + + +*++ Angle PSI LEU 387 -51.00 -31.00 18 10.67 18.36 ++++++++++ +++++ +*+ Angle PHI VAL 388 -78.00 -58.00 13 7.79 16.85 ++ +++++ +*+ + ++ Angle PHI LEU 389 -70.00 -50.00 13 6.66 14.14 + +++ ++*+ + + + ++ Angle PSI LEU 389 -57.00 -37.00 6 3.94 15.66 + ++ *+ + Angle PHI GLU 390 -73.00 -53.00 6 3.20 9.20 + + + * + + Angle PHI LEU 393 -72.00 -52.00 18 10.81 18.47 +++++++* ++++++++++ Angle PHI GLY 394 -80.00 -56.00 12 6.60 23.82 * +++++ + + ++ ++ Angle PSI PRO 397 132.20 154.90 20 19.82 24.45 +*++++++++++++++++++ Angle PSI PRO 398 -46.00 -28.00 20 8.70 10.78 ++++++++++++*+++++++ Angle PHI GLU 399 -76.00 -56.00 19 7.94 14.79 + ++++++*+++++++++++ 339 violated distance constraints. 61 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.82 +/- 0.42 A (0.39..2.01 A; 20 structures) Average heavy atom RMSD to mean : 1.29 +/- 0.34 A (0.84..2.29 A; 20 structures)