NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4642 8.1627 118.3265 55.2457 33.6722 173.3230 2 Q 4.8711 8.3005 120.4209 52.4114 31.8417 172.5216 3 I 4.7022 8.9956 121.0784 59.0792 41.3312 174.5776 4 F 5.0760 8.9320 123.1925 57.0746 41.0396 175.8719 5 V 4.6642 8.3628 114.0824 60.3741 34.8974 174.1650 6 K 4.5378 9.7853 129.0614 56.0098 34.0212 176.0356 7 T 4.8302 8.5112 122.4982 61.6767 71.2691 175.5053 8 L 4.3518 8.6018 120.6124 56.2842 41.6627 177.8366 9 T 4.4832 7.6510 109.1548 61.1453 69.0119 176.3826 10 G 3.9685 8.0714 109.9809 46.3426 0.0000 174.5451 11 K 4.1275 7.7086 122.4411 56.8162 32.8872 175.6768 12 T 5.3117 8.7748 121.3518 59.4367 70.7521 172.5766 13 I 4.8704 8.1412 117.6058 59.8141 41.0978 173.7757 14 T 4.6539 8.4390 113.8466 60.6708 71.0020 173.8063 15 L 4.7102 8.1795 121.4065 53.2128 46.4419 175.6145 16 E 4.5732 8.7941 122.6710 55.4538 29.9934 175.2709 17 V 4.7368 8.2022 117.3878 59.3915 35.9934 174.8522 18 E 4.7743 8.8847 119.3854 54.0296 32.9675 176.1350 19 P 4.2775 0.0000 0.0000 65.4183 31.7723 178.8382 20 S 4.2215 7.9763 113.3294 60.6945 63.6306 174.7532 21 D 4.3157 7.9790 120.2689 55.3351 41.1952 177.0378 22 T 5.4913 8.1550 115.4474 60.4034 71.5919 175.8305 23 I 3.7509 7.7903 121.5786 64.4226 36.9015 178.7055 24 E 3.9635 8.1346 119.1211 59.5182 29.3723 178.9616 25 N 4.3473 7.9645 116.0640 56.3034 38.5835 177.7266 26 V 3.6285 7.8619 119.7103 65.7401 31.5163 178.3331 27 K 4.4111 8.6539 119.8305 58.8272 31.9105 179.0708 28 A 3.9823 8.1440 121.1102 55.2484 18.0197 179.9069 29 K 3.9814 8.0565 116.9330 59.5129 32.0661 179.7216 30 I 3.7156 7.8308 120.2967 64.3665 36.9401 178.2708 31 Q 4.1372 8.3103 120.5941 59.2480 28.7279 177.6618 32 D 4.5221 8.0452 118.0726 55.6779 41.0013 176.6490 33 K 4.5671 7.5790 117.8689 55.8073 33.7195 175.9771 34 E 4.4865 8.3096 114.8903 55.6541 31.7501 176.8237 35 G 3.7748 8.5390 106.1270 45.6963 0.0000 172.6473 36 I 4.2253 7.4903 119.7652 57.8251 38.8395 173.6117 37 P 4.2930 0.0000 0.0000 62.4407 31.2700 175.2961 38 P 4.4204 0.0000 0.0000 64.5482 31.3150 177.1966 39 D 4.4587 8.0395 119.8707 57.6911 41.1062 178.3678 40 Q 4.5848 7.7983 116.4876 56.8830 29.6700 174.6988 41 Q 4.9350 8.0933 118.7631 55.3658 31.9213 175.3595 42 R 4.8777 8.4026 122.2191 54.1910 33.7451 174.5912 43 L 5.1701 8.5481 123.1780 53.0829 44.4545 175.2801 44 I 4.9236 8.6663 124.9191 59.5654 40.5404 174.8331 45 F 4.8940 9.0914 127.8862 56.8054 42.5853 174.2971 46 A 3.6768 8.7881 130.3548 53.3001 15.4009 177.8208 47 G 3.9085 8.0143 106.4589 46.0037 0.0000 173.3912 48 K 4.6091 7.5400 118.6592 54.4162 34.6774 174.5723 49 Q 4.8386 8.3469 122.7935 54.9691 30.0647 175.2040 50 L 4.0741 8.4960 126.8085 54.5781 42.5143 176.4858 51 E 4.5655 9.2017 122.3432 55.2989 31.0432 176.6808 52 D 4.4430 8.8489 120.9921 57.9326 41.3956 177.5120 53 G 4.2041 7.7743 106.5023 43.9965 0.0000 172.2213 54 R 4.8240 7.6039 120.5963 56.1598 34.0277 173.7364 55 T 4.9805 9.0515 115.3114 59.9390 71.2413 175.6207 56 L 4.0292 8.4322 122.4229 57.9930 42.1005 180.1867 57 S 4.1832 8.1037 112.8281 60.7822 63.3500 176.2358 58 D 4.2474 8.1489 121.2656 57.1397 40.5473 176.5830 59 Y 4.5263 7.9915 114.0869 57.0201 38.2401 175.1363 60 N 4.1060 7.6552 115.5778 54.2552 36.6966 175.6168 61 I 3.9533 7.9082 118.5798 60.3449 37.4088 176.7295 62 Q 4.3320 8.3671 124.6321 54.3731 29.9787 175.9765 63 K 3.8919 8.3593 120.7510 57.6957 32.6217 178.1104 64 E 3.9731 9.0295 120.2558 57.1689 28.9745 174.9042 65 S 4.5956 7.8693 113.8819 58.7703 64.4449 172.8549 66 T 5.2331 8.5419 113.3063 60.3792 70.0197 172.6739 67 L 5.0319 8.9897 127.0816 53.2962 45.7861 174.8674 68 H 5.5791 8.6600 118.2292 53.9333 31.5918 173.3329 69 L 5.2692 8.5886 122.6674 54.0199 43.3216 176.1157 70 V 4.3009 8.7185 122.5628 60.5983 34.0335 174.5149 71 L 4.8165 8.6197 128.2097 54.5781 41.8548 177.4972 72 R 3.9539 8.6535 124.2426 56.3320 30.8350 175.9762 73 L 4.1330 8.4150 124.9261 55.4573 42.1093 176.6208 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 4.46 0.00 2.08 2.22 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.65 0.00 2 Q 8.30 4.87 0.00 2.07 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.83 0.00 0.00 0.00 0.00 0.00 1.87 2.37 0.00 3 I 9.00 4.70 1.79 0.00 0.00 0.77 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 0.47 0.82 0.00 0.00 4 F 8.93 5.08 0.00 2.97 2.97 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 5 V 8.36 4.66 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 0.81 0.00 0.00 1.03 0.00 0.00 6 K 9.79 4.54 0.00 1.76 1.62 0.00 1.49 0.00 0.00 1.85 0.00 0.00 2.90 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.45 1.50 7.81 7 T 8.51 4.83 4.26 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 1.22 0.00 0.00 8 L 8.60 4.35 0.00 1.64 1.71 0.92 0.78 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 9 T 7.65 4.48 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 1.22 0.00 0.00 10 G 8.07 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 11 K 7.71 4.13 0.00 1.90 1.72 0.00 1.48 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.45 1.45 7.81 12 T 8.77 5.31 4.27 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 1.23 0.00 0.00 13 I 8.14 4.87 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.81 0.98 0.00 0.00 14 T 8.44 4.65 4.11 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 0.88 0.00 0.00 15 L 8.18 4.71 0.00 1.56 1.46 0.89 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.79 4.57 0.00 1.80 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 2.20 2.23 0.00 17 V 8.20 4.74 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.86 0.00 0.00 18 E 8.88 4.77 0.00 2.14 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.38 0.00 19 P 0.00 4.28 0.00 2.16 2.11 0.00 3.57 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.11 0.00 20 S 7.98 4.22 0.00 3.85 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 21 D 7.98 4.32 0.00 2.84 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 T 8.16 5.49 4.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 23 I 7.79 3.75 2.08 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.46 0.90 0.00 0.00 24 E 8.13 3.96 0.00 2.01 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 2.41 2.56 0.00 25 N 7.96 4.35 0.00 2.99 2.85 0.00 0.00 6.68 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.86 3.63 2.18 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 0.99 0.00 0.00 0.92 0.00 0.00 27 K 8.65 4.41 0.00 1.99 1.84 0.00 1.74 0.00 0.00 1.89 0.00 0.00 3.01 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.65 1.53 7.81 28 A 8.14 3.98 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.06 3.98 0.00 1.96 1.85 0.00 1.64 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.75 7.81 30 I 7.83 3.72 2.02 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.93 0.91 0.00 0.00 31 Q 8.31 4.14 0.00 2.22 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.84 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 32 D 8.05 4.52 0.00 2.82 2.70 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 0.00 0.00 0.00 33 K 7.58 4.57 0.00 1.64 1.75 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.32 1.35 7.81 34 E 8.31 4.49 0.00 2.11 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.36 0.00 35 G 8.54 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.49 4.23 1.87 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 1.47 0.80 0.91 0.00 0.00 37 P 0.00 4.29 0.00 2.25 2.18 0.00 3.76 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.97 0.00 38 P 0.00 4.42 0.00 2.20 2.22 0.00 3.76 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 1.99 1.99 0.00 39 D 8.04 4.46 0.00 2.70 2.76 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 40 Q 7.80 4.58 0.00 2.20 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.85 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 41 Q 8.09 4.94 0.00 2.05 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.89 0.00 0.00 0.00 0.00 0.00 2.33 2.34 0.00 42 R 8.40 4.88 0.00 2.03 1.79 0.00 3.14 0.00 0.00 3.17 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.57 0.00 43 L 8.55 5.17 0.00 1.51 1.51 0.88 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.67 4.92 1.91 0.00 0.00 0.88 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 1.41 0.98 0.00 0.00 45 F 9.09 4.89 0.00 2.93 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.79 3.68 0.87 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 47 G 8.01 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.54 4.61 0.00 1.83 1.75 0.00 1.71 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.56 1.53 7.81 49 Q 8.35 4.84 0.00 2.06 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.99 0.00 0.00 0.00 0.00 0.00 2.28 2.50 0.00 50 L 8.50 4.07 0.00 1.38 1.06 0.64 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.20 4.57 0.00 1.95 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 0.00 2.34 2.37 0.00 52 D 8.85 4.44 0.00 2.73 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.77 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 R 7.60 4.82 0.00 2.01 1.95 0.00 3.06 0.00 0.00 3.33 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 1.72 0.00 55 T 9.05 4.98 4.41 0.00 0.00 0.00 0.00 0.00 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 56 L 8.43 4.03 0.00 1.75 1.72 0.86 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.10 4.18 0.00 4.03 4.21 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.15 4.25 0.00 2.70 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 7.99 4.53 0.00 2.94 3.09 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 0.00 0.00 0.00 0.00 60 N 7.66 4.11 0.00 2.98 2.93 0.00 0.00 6.87 7.35 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 61 I 7.91 3.95 1.83 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.56 0.55 0.00 0.00 62 Q 8.37 4.33 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.99 0.00 0.00 0.00 0.00 0.00 2.41 2.34 0.00 63 K 8.36 3.89 0.00 1.77 1.70 0.00 1.84 0.00 0.00 1.81 0.00 0.00 2.89 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.52 7.81 64 E 9.03 3.97 0.00 2.20 2.23 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 2.37 2.51 0.00 65 S 7.87 4.60 0.00 4.09 4.18 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 66 T 8.54 5.23 4.31 0.00 0.00 0.00 0.00 0.00 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 67 L 8.99 5.03 0.00 1.73 1.50 0.82 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.66 5.58 0.00 3.05 3.20 0.00 5.55 0.00 0.00 0.00 0.00 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.59 5.27 0.00 1.63 1.61 0.98 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.72 4.30 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 0.98 0.00 0.00 0.94 0.00 0.00 71 L 8.62 4.82 0.00 1.57 1.63 0.96 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.65 3.95 0.00 1.82 1.85 0.00 3.24 0.00 0.00 3.15 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 73 L 8.42 4.13 0.00 1.62 1.54 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00