NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3746 8.1627 120.5996 54.9409 34.0758 174.1339 2 E 3.8703 8.6756 128.7887 56.0766 30.8228 173.7506 3 A 4.9874 9.0136 128.9594 50.3861 22.6731 175.2649 4 I 4.7714 7.9315 119.7957 59.5209 41.6230 174.5538 5 A 4.2437 8.8646 130.7253 52.2048 18.5232 178.0961 6 K 4.0137 9.1312 123.2150 58.2159 33.0350 176.5569 7 Y 4.9328 7.8796 115.4048 55.9324 42.1426 173.6685 8 D 4.9493 8.9613 121.0889 53.1874 40.3776 175.6773 9 F 4.8045 9.0099 125.0665 56.1467 43.3478 173.2137 10 K 4.5678 6.5788 121.5783 53.7770 35.5141 176.0055 11 A 4.1065 8.3872 126.3635 53.2579 18.4818 176.9459 12 T 4.1080 8.4919 109.0562 63.0786 70.2568 175.3037 13 A 4.4466 7.6681 123.5342 50.2646 20.1016 176.3876 14 D 4.5888 8.4308 117.9642 54.9699 40.2492 177.1876 15 D 4.7141 8.0309 118.1620 53.8554 40.3340 175.4861 16 E 5.5439 7.8491 119.3696 55.1605 31.5932 174.9339 17 L 5.0213 8.3616 120.8360 54.2745 43.9007 176.2051 18 S 4.7181 8.7120 115.8438 58.4174 64.3108 173.5669 19 F 5.2482 8.4038 115.5535 55.8906 41.3458 173.0081 20 K 4.8097 9.0347 120.4813 54.8634 35.3366 174.3161 21 R 4.2777 8.9268 123.4789 60.9182 29.8957 175.0850 22 G 3.7556 8.4455 113.7642 45.0799 0.0000 172.5188 23 D 4.6025 8.6562 121.8692 54.2727 42.2837 175.4568 24 I 4.6274 8.2751 123.1603 60.2204 38.7005 175.3188 25 L 4.7493 8.1535 127.5743 53.0606 45.2649 175.3407 26 K 4.3055 8.2143 117.9412 55.0147 35.1853 176.7069 27 V 3.9987 8.0294 127.2789 61.7683 31.0004 176.0823 28 L 4.3387 7.9614 131.3360 52.9811 39.6456 176.5534 29 N 4.6408 9.4986 119.2232 53.3311 39.4121 172.3477 30 E 4.8974 8.3699 115.9975 55.3605 32.5011 174.9467 31 E 4.3812 9.2776 122.9375 56.9516 32.0712 173.5408 32 C 4.1789 9.1860 128.4554 60.0977 26.7272 173.3653 33 D 4.4771 7.9447 119.3935 53.7368 38.5875 176.7679 34 Q 4.5137 8.0681 127.8269 53.4368 27.8972 175.0647 35 N 4.5137 6.9482 123.2389 53.7476 41.8396 174.8767 36 W 5.4551 7.9868 116.9442 55.1781 33.3762 174.3052 37 Y 4.7849 9.2093 121.5231 56.6601 40.8578 174.8870 38 K 4.8745 8.6567 119.7076 54.4633 32.9353 174.7764 39 A 5.7502 8.3783 127.5799 49.0787 22.5313 174.5620 40 E 5.1462 8.2176 116.5346 54.9929 33.4908 175.1161 41 L 4.4086 9.2019 123.2604 55.1164 46.2099 174.8340 42 N 4.2310 9.8350 120.1269 54.7338 37.3276 174.5593 43 G 3.9674 8.6474 100.8656 45.2691 0.0000 174.0601 44 K 4.5570 8.1762 118.7296 54.2945 35.6559 174.7552 45 D 5.1162 8.3967 123.0675 53.1243 42.9581 175.1642 46 G 3.9801 8.1620 110.2424 45.6881 0.0000 172.1532 47 F 5.8003 8.9000 119.1728 56.5985 40.3627 175.4055 48 I 5.2354 8.7044 115.4585 58.4076 41.1291 172.8826 49 P 3.7305 0.0000 0.0000 62.2762 31.5672 177.6229 50 K 4.0775 8.3091 121.2919 58.9423 32.1861 179.0023 51 N 4.4901 7.8537 115.0733 54.9718 37.7657 175.2698 52 Y 4.3719 7.7314 115.8442 58.2108 38.5187 174.3475 53 I 5.1009 7.3329 118.2186 59.0219 41.5810 174.0237 54 E 4.5841 9.0485 127.3161 54.8153 31.2528 175.1966 55 M 4.4673 8.5971 126.5362 55.0224 33.9490 177.3609 56 K 4.6500 8.4350 119.8804 55.2308 34.7266 174.6704 57 P 4.3740 0.0000 0.0000 62.6292 31.5964 176.9183 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 1 M 8.16 4.37 0.00 1.98 1.97 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.32 0.00 2 E 8.68 3.87 0.00 2.12 1.96 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 3 A 9.01 4.99 1.07 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 0.00 0.00 4 I 7.93 4.77 1.94 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.64 0.86 0.00 0.00 5 A 8.86 4.24 1.49 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 6 K 9.13 4.01 0.00 1.73 1.31 0.00 1.50 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.33 1.33 7.81 7 Y 7.88 4.93 0.00 2.95 2.87 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 8 D 8.96 4.95 0.00 2.76 2.81 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 9 F 9.01 4.80 0.00 2.50 1.45 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 10 K 6.58 4.57 0.00 1.23 1.36 0.00 1.69 0.00 0.00 1.59 0.00 0.00 2.69 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.14 1.21 7.81 11 A 8.39 4.11 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 12 T 8.49 4.11 4.28 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 1.29 0.00 0.00 13 A 7.67 4.45 1.26 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 14 D 8.43 4.59 0.00 2.80 2.81 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 15 D 8.03 4.71 0.00 3.10 3.02 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 16 E 7.85 5.54 0.00 2.17 2.16 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 2.76 2.34 0.00 17 L 8.36 5.02 0.00 1.65 1.66 1.08 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 18 S 8.71 4.72 0.00 3.78 3.76 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 19 F 8.40 5.25 0.00 3.13 3.16 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 20 K 9.03 4.81 0.00 1.95 2.01 0.00 1.39 0.00 0.00 1.62 0.00 0.00 2.88 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.57 1.53 7.81 21 R 8.93 4.28 0.00 2.00 2.05 0.00 3.38 0.00 0.00 3.17 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 22 G 8.45 3.76 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 23 D 8.66 4.60 0.00 2.72 2.64 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 24 I 8.28 4.63 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 1.33 0.79 0.92 0.00 0.00 25 L 8.15 4.75 0.00 1.44 1.61 0.89 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 26 K 8.21 4.31 0.00 1.57 1.63 0.00 1.62 0.00 0.00 1.54 0.00 0.00 2.75 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.29 1.45 7.81 27 V 8.03 4.00 1.96 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 0.36 0.00 0.00 0.37 0.00 0.00 28 L 7.96 4.34 0.00 1.57 1.58 0.90 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 29 N 9.50 4.64 0.00 2.93 2.90 0.00 0.00 6.62 7.68 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 E 8.37 4.90 0.00 2.19 2.17 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 2.36 2.33 0.00 31 E 9.28 4.38 0.00 1.99 1.93 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 2.31 0.00 32 C 9.19 4.18 0.00 3.20 3.14 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 33 D 7.94 4.48 0.00 3.02 2.78 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 Q 8.07 4.51 0.00 2.14 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.04 7.12 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 35 N 6.95 4.51 0.00 2.92 2.69 0.00 0.00 6.82 7.70 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 36 W 7.99 5.46 0.00 3.14 3.33 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 37 Y 9.21 4.78 0.00 2.97 2.82 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 38 K 8.66 4.87 0.00 1.73 1.77 0.00 1.53 0.00 0.00 1.62 0.00 0.00 2.81 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.31 0.80 7.81 39 A 8.38 5.75 1.14 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 40 E 8.22 5.15 0.00 1.97 1.70 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 2.24 2.29 0.00 41 L 9.20 4.41 0.00 1.76 1.54 1.16 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 42 N 9.84 4.23 0.00 2.86 2.88 0.00 0.00 7.16 8.01 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 43 G 8.65 3.97 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 44 K 8.18 4.56 0.00 1.92 1.67 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.36 1.52 7.81 45 D 8.40 5.12 0.00 2.64 2.50 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 G 8.16 3.98 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 47 F 8.90 5.80 0.00 3.13 3.27 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 48 I 8.70 5.24 1.93 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.41 1.23 0.00 0.00 49 P 0.00 3.73 0.00 1.91 0.98 0.00 3.48 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.65 0.00 50 K 8.31 4.08 0.00 1.60 1.75 0.00 1.44 0.00 0.00 1.32 0.00 0.00 2.13 0.00 0.00 3.00 0.00 0.00 0.00 0.00 0.40 1.02 7.81 51 N 7.85 4.49 0.00 2.76 2.88 0.00 0.00 6.00 7.62 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 52 Y 7.73 4.37 0.00 3.13 3.39 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 53 I 7.33 5.10 1.73 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.98 0.87 0.00 0.00 54 E 9.05 4.58 0.00 1.99 1.74 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 2.16 2.22 0.00 55 M 8.60 4.47 0.00 1.84 1.99 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.67 0.00 56 K 8.43 4.65 0.00 1.56 1.67 0.00 1.84 0.00 0.00 1.73 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.35 1.35 7.81 57 P 0.00 4.37 0.00 2.16 1.99 0.00 3.78 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.95 0.00