NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 16 P 4.2867 0.0000 0.0000 61.5325 33.4510 177.4061 17 S 3.9848 8.1689 112.8361 57.9428 60.2789 167.7593 18 R 4.7032 8.4536 116.3691 55.0434 31.5520 177.6742 19 K 3.9804 8.4596 118.6391 57.6151 32.4354 177.5825 20 A 5.0804 7.6839 130.0475 51.3982 20.7344 176.4165 21 K 4.1553 8.1020 123.4679 56.5460 32.7557 178.3192 22 V 3.4434 8.5910 124.0741 65.8118 31.7653 177.3144 23 K 4.2905 8.3483 119.5726 59.5515 32.2613 177.2444 24 A 4.1692 8.2220 119.9220 55.9864 18.4213 179.1196 25 T 4.2582 7.4172 113.4896 60.6670 66.3064 173.9485 26 L 4.5283 7.1301 126.5779 54.9286 44.9062 173.2199 27 G 4.1265 8.3684 112.3360 43.4538 0.0000 172.5610 28 E 3.9141 8.6633 118.0643 56.0125 29.5980 176.0748 29 F 4.9066 7.3605 118.0631 54.4331 41.0798 174.6328 30 D 4.5510 8.5505 121.3174 53.0754 40.0849 176.8327 31 L 4.1212 8.4046 127.6971 57.4217 41.7948 178.8470 32 R 3.9563 7.9807 116.9812 57.7041 30.3301 175.5037 33 D 4.2712 8.0116 117.5899 54.2954 40.1904 174.8268 34 Y 4.7046 7.5142 127.6307 57.1533 38.5439 176.6582 35 R 4.7153 7.6010 115.4390 56.4781 35.1300 176.2211 36 N 4.6802 8.0362 118.4792 52.9444 36.7421 176.0171 37 V 3.4955 7.7404 122.0528 66.4407 31.6557 176.1084 38 E 3.9198 8.1794 117.3189 59.5740 29.6655 179.2235 39 V 3.6944 8.0033 118.7723 64.5961 31.7434 178.0894 40 L 4.1505 7.9733 119.3276 57.5810 41.4742 179.0711 41 K 3.4049 8.0953 119.3220 59.9696 31.7304 178.4702 42 R 3.8310 8.1201 117.2510 57.9277 30.2371 177.7212 43 F 4.5151 8.7849 117.3680 56.3991 39.3301 175.0471 44 L 5.1095 6.7413 118.6896 53.0415 43.9275 177.5106 45 S 4.6302 8.3544 117.1665 58.0893 64.9480 175.1236 46 E 4.5391 8.6302 120.4122 57.1086 29.3341 176.3803 47 T 4.5137 8.1050 113.4898 62.6760 72.8316 175.2835 48 G 3.8719 8.8735 109.8055 46.6318 0.0000 173.4210 49 K 4.2872 8.6115 120.8725 55.6818 33.3660 176.5061 50 I 4.3360 8.3064 125.9026 60.9068 37.5572 176.0773 51 L 4.2150 8.9453 128.1822 54.2186 42.4240 175.6081 52 P 4.5770 0.0000 0.0000 62.1303 32.3524 177.8388 53 R 4.5730 8.3441 117.1386 59.1319 30.0486 179.0694 54 R 4.3342 7.9832 113.2347 57.0334 30.1284 176.8375 55 R 4.4895 7.8278 116.9102 57.8538 32.9388 177.5670 56 T 4.0590 8.6502 107.8741 62.4504 69.1311 175.6178 57 G 4.1649 8.3426 109.5056 46.3278 0.0000 174.1963 58 L 4.6979 7.2982 119.6709 53.9135 43.5452 175.9378 59 S 4.4489 8.6053 113.4133 58.8686 65.5454 177.5121 60 G 3.2585 7.3054 109.1528 46.1381 0.0000 176.7820 61 K 3.8296 7.9166 117.9306 59.1970 32.6390 178.6460 62 E 3.8473 8.4777 118.9009 59.4363 29.2748 178.9304 63 Q 4.0464 8.1064 118.9362 59.6750 28.7602 179.3770 64 R 3.9450 8.1327 119.8845 58.9366 30.1726 178.1580 65 I 3.7563 7.6617 112.5951 62.9351 37.7915 177.7206 66 L 3.7541 8.3712 122.7500 57.9684 41.8942 178.3186 67 A 3.9557 7.6593 120.4183 55.5089 18.2880 179.7302 68 K 3.8996 7.5704 116.0889 59.9963 32.0898 179.4969 69 T 3.8854 7.9913 115.8551 66.8096 68.4613 176.3777 70 I 3.6661 8.1444 121.8149 64.8067 37.1971 178.6432 71 K 3.8575 8.0694 118.9571 59.3462 31.9556 179.4718 72 R 3.8377 7.9907 118.1835 59.4138 29.8707 178.6320 73 A 3.9390 8.1121 120.4079 54.9527 18.1877 179.6376 74 R 4.4745 7.5776 116.9985 59.1171 30.2142 178.8161 75 I 4.0290 7.4703 117.6291 64.7049 37.2736 177.9612 76 L 4.1033 7.6181 118.5524 57.1656 41.5218 178.4345 77 G 4.2330 8.0760 104.8897 45.4215 0.0000 174.4946 78 L 4.2233 7.9570 120.2668 56.1843 42.3676 177.1047 79 L 4.7758 7.4575 117.4084 51.7925 44.1357 174.2599 80 P 4.7986 0.0000 0.0000 62.9261 32.0906 176.1691 81 F 4.3241 8.6200 117.4906 59.2155 39.9057 176.5630 82 T 4.2159 7.5320 109.8260 61.4940 69.7920 172.0465 83 E 4.6387 8.8633 127.9363 54.7239 31.8865 175.1089 84 K 4.4277 8.1448 119.3189 54.9619 33.4965 176.5076 85 L 4.1682 8.3546 124.9749 54.8007 42.5268 177.5146 86 V 4.2508 7.8700 127.2666 60.0549 31.5496 175.3862 87 R 4.2915 8.2234 131.4039 55.2511 34.1296 174.4804 88 K 4.1166 9.4871 129.5619 57.7874 33.1915 173.5823 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 16 P 0.00 4.29 0.00 2.19 2.19 0.00 3.75 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.96 0.00 17 S 8.17 3.98 0.00 4.09 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 R 8.45 4.70 0.00 1.82 1.90 0.00 3.44 0.00 0.00 3.23 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 19 K 8.46 3.98 0.00 1.73 1.87 0.00 1.90 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.44 1.44 7.81 20 A 7.68 5.08 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.10 4.16 0.00 1.90 1.80 0.00 1.58 0.00 0.00 1.76 0.00 0.00 3.21 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.57 1.62 7.81 22 V 8.59 3.44 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.78 0.00 0.00 23 K 8.35 4.29 0.00 2.13 1.95 0.00 1.93 0.00 0.00 1.85 0.00 0.00 3.02 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.53 1.61 7.81 24 A 8.22 4.17 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 T 7.42 4.26 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 26 L 7.13 4.53 0.00 1.73 1.94 0.89 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.37 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.66 3.91 0.00 2.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.35 0.00 29 F 7.36 4.91 0.00 3.17 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 D 8.55 4.55 0.00 2.78 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 L 8.40 4.12 0.00 1.64 1.73 0.86 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 32 R 7.98 3.96 0.00 1.75 2.20 0.00 3.21 0.00 0.00 3.15 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 33 D 8.01 4.27 0.00 2.73 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Y 7.51 4.70 0.00 3.00 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 R 7.60 4.72 0.00 2.01 1.99 0.00 3.27 0.00 0.00 3.41 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 2.03 0.00 36 N 8.04 4.68 0.00 3.15 2.75 0.00 0.00 6.63 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 V 7.74 3.50 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.98 0.00 0.00 38 E 8.18 3.92 0.00 1.95 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 39 V 8.00 3.69 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.42 0.00 0.00 40 L 7.97 4.15 0.00 1.73 1.82 0.95 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.10 3.40 0.00 2.12 1.97 0.00 1.58 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 3.33 0.00 0.00 0.00 0.00 1.41 1.50 7.81 42 R 8.12 3.83 0.00 1.47 1.38 0.00 3.14 0.00 0.00 3.08 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00 43 F 8.78 4.52 0.00 3.07 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 L 6.74 5.11 0.00 1.76 1.74 0.90 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 45 S 8.35 4.63 0.00 4.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 E 8.63 4.54 0.00 1.96 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.38 0.00 47 T 8.11 4.51 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 48 G 8.87 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 8.61 4.29 0.00 1.70 1.75 0.00 1.68 0.00 0.00 1.66 0.00 0.00 2.85 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.47 1.44 7.81 50 I 8.31 4.34 1.88 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.45 0.93 0.00 0.00 51 L 8.95 4.22 0.00 1.66 1.66 0.94 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.58 0.00 2.20 2.01 0.00 3.62 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.12 0.00 53 R 8.34 4.57 0.00 1.89 2.00 0.00 3.56 0.00 0.00 3.28 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.63 0.00 54 R 7.98 4.33 0.00 1.79 1.98 0.00 3.21 0.00 0.00 3.24 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.73 0.00 55 R 7.83 4.49 0.00 1.95 1.90 0.00 3.29 0.00 0.00 3.39 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.53 0.00 56 T 8.65 4.06 4.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 57 G 8.34 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 L 7.30 4.70 0.00 1.86 1.64 0.77 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 59 S 8.61 4.45 0.00 3.94 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 G 7.31 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 K 7.92 3.83 0.00 1.82 1.80 0.00 1.72 0.00 0.00 1.80 0.00 0.00 3.12 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.49 1.53 7.81 62 E 8.48 3.85 0.00 2.13 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.30 0.00 63 Q 8.11 4.05 0.00 2.15 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.93 0.00 0.00 0.00 0.00 0.00 2.44 2.51 0.00 64 R 8.13 3.94 0.00 2.16 2.04 0.00 3.13 0.00 0.00 3.21 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.62 0.00 65 I 7.66 3.76 1.85 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.63 0.90 0.00 0.00 66 L 8.37 3.75 0.00 1.50 1.77 0.42 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 67 A 7.66 3.96 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 K 7.57 3.90 0.00 2.01 1.89 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.49 7.81 69 T 7.99 3.89 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 70 I 8.14 3.67 1.98 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.03 0.84 0.00 0.00 71 K 8.07 3.86 0.00 1.91 1.80 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.38 1.59 7.81 72 R 7.99 3.84 0.00 2.02 1.70 0.00 3.26 0.00 0.00 3.20 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.81 0.00 73 A 8.11 3.94 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 R 7.58 4.47 0.00 1.43 0.66 0.00 2.68 0.00 0.00 2.25 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.47 0.00 75 I 7.47 4.03 2.04 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.68 0.92 0.00 0.00 76 L 7.62 4.10 0.00 1.78 1.75 0.78 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 77 G 8.08 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 L 7.96 4.22 0.00 1.66 1.75 0.98 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 79 L 7.46 4.78 0.00 1.65 1.45 0.96 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 80 P 0.00 4.80 0.00 2.22 2.08 0.00 3.72 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.99 0.00 81 F 8.62 4.32 0.00 2.98 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 T 7.53 4.22 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 83 E 8.86 4.64 0.00 2.16 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.26 0.00 84 K 8.14 4.43 0.00 1.74 1.73 0.00 1.75 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.42 7.81 85 L 8.35 4.17 0.00 1.59 1.58 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 86 V 7.87 4.25 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.93 0.00 0.00 87 R 8.22 4.29 0.00 1.81 1.09 0.00 3.57 0.00 0.00 3.15 7.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.35 0.00 88 K 9.49 4.12 0.00 1.84 1.73 0.00 1.81 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.33 1.41 7.81