NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4383 8.3044 118.1914 55.4825 32.3944 174.7258 2 D 4.5632 8.4383 118.0089 51.8429 43.2793 173.9889 3 L 4.2421 7.8999 119.2786 57.8531 42.6038 178.5104 4 V 3.2963 7.6643 118.0538 65.3978 31.5509 176.0530 5 K 4.5625 7.6838 117.4038 56.9153 32.5955 177.2021 6 N 4.8451 8.0260 114.8503 55.2547 42.2320 176.0807 7 H 4.6385 7.7399 113.5362 55.7203 28.8346 176.8732 8 L 4.3489 7.8545 120.1785 58.1763 42.0017 179.0446 9 M 4.2896 8.0218 117.4154 56.9425 32.1987 176.3730 10 Y 4.4106 8.0412 115.8142 56.9183 38.8233 175.4812 11 A 4.5019 8.4414 130.6040 51.4106 19.1200 176.3886 12 V 3.3730 8.0152 115.5717 61.6009 30.9682 172.7281 13 R 4.0448 8.2652 116.1455 58.7212 28.9107 174.4694 14 E 5.2881 8.2257 132.2952 56.2797 31.2157 176.1353 15 E 4.2604 7.3346 115.5737 56.3798 30.7998 176.6646 16 V 4.3960 7.5654 116.0572 60.9772 36.0106 174.7998 17 E 3.9509 8.8986 125.8395 59.3994 29.3814 179.5341 18 I 3.7032 7.5926 119.5571 64.3407 37.3867 178.0723 19 L 4.0133 7.8296 120.3641 57.4426 41.9453 178.7584 20 K 3.9327 8.0941 120.2197 59.4189 32.2054 178.2970 21 E 4.0358 8.3099 118.9501 58.4214 29.5056 178.3779 22 Q 3.9559 8.0682 120.0908 59.2639 29.1884 177.8308 23 I 3.8031 7.9293 120.8466 64.0314 37.1500 178.3738 24 R 3.9311 8.1392 119.8957 59.2101 29.8745 178.1005 25 E 4.1447 8.3482 117.9681 58.4351 29.5957 178.8220 26 L 4.0507 7.9596 119.4979 57.2164 41.7983 179.1292 27 V 3.7366 7.9663 118.1608 65.2974 31.5297 177.6212 28 E 4.0238 8.3133 119.2397 58.7614 29.4752 178.6575 29 K 4.0616 8.2078 118.8385 59.0325 32.1202 178.8536 30 N 4.3245 8.2962 117.6091 56.5487 38.9006 177.0352 31 S 4.0813 8.2425 114.7631 61.3118 62.5116 175.9074 32 Q 4.0104 8.2758 122.3270 58.7608 28.7651 177.6151 33 L 4.1911 8.0635 119.5124 56.5399 41.8328 178.5536 34 E 3.9838 8.2299 119.9585 58.7736 29.6098 178.3312 35 R 4.0187 8.1371 118.7571 58.9737 30.2183 178.2722 36 E 3.9935 8.3177 118.6818 59.2151 29.4218 178.7171 37 N 4.3645 8.2963 117.3134 56.8926 39.0697 177.2070 38 T 3.9328 8.1061 117.1524 66.0845 68.4943 176.6733 39 L 4.0781 7.8825 124.0625 57.4178 42.2051 178.7343 40 L 4.1380 8.0826 118.4522 56.8044 41.3860 179.2534 41 K 3.9977 7.9382 119.9226 59.5378 32.2590 178.6221 42 T 4.1016 8.0361 110.1459 64.6291 68.6291 176.8684 43 L 4.1159 8.0090 120.9548 56.8689 41.7022 178.1982 44 A 4.5383 7.6942 117.9033 52.0646 19.0442 178.5978 45 S 4.2566 7.5718 113.9221 60.5575 62.8319 173.0105 46 P 4.1450 0.0000 0.0000 63.7947 30.4495 176.5157 47 E 4.6029 8.5179 119.0987 54.8701 33.0069 175.5267 48 Q 4.6471 8.4288 123.4137 56.0973 30.6040 173.6530 49 L 5.0270 8.1334 117.9495 53.4625 43.7795 176.5026 50 E 4.7842 8.9532 115.2852 57.4328 30.1068 173.9592 51 K 2.5010 8.4841 120.4966 57.4371 32.2161 173.7872 52 F 4.6052 6.0055 118.2991 57.5040 43.5387 174.1640 53 Q 4.7783 6.6352 120.4532 55.3218 30.6374 175.6332 54 S 4.5588 8.5037 113.7786 59.8975 63.7569 175.6536 55 R 4.0294 7.8943 116.9374 58.7328 29.1427 177.1696 56 L 4.0949 6.8153 118.1739 54.3772 42.6706 176.1043 57 S 4.4280 6.9968 110.1572 55.6514 65.6429 171.7270 58 P 4.8206 0.0000 0.0000 62.3436 31.1974 174.8847 59 E 4.4878 8.6266 123.0772 57.4534 33.7124 174.2792 60 E 3.7958 8.7855 113.8627 57.6091 26.4130 172.4875 61 P 4.3274 0.0000 0.0000 62.9803 32.9726 175.1797 62 A 3.6903 8.4666 128.5680 50.7561 18.3854 176.4190 63 P 4.6039 0.0000 0.0000 62.1255 33.4323 176.7507 64 E 4.2649 8.4415 116.1038 56.5816 27.3255 176.1647 65 T 4.6491 7.5267 115.9835 59.0525 70.8980 172.0486 66 P 4.6224 0.0000 0.0000 62.3968 33.5230 175.3993 67 E 4.6841 7.9529 113.8481 54.5560 29.5226 176.1142 68 A 4.2764 7.1220 117.1382 50.7715 22.1398 174.9734 69 P 4.5226 0.0000 0.0000 62.4599 31.0608 175.7606 70 E 4.6462 8.4176 126.5655 55.5513 30.3313 174.7217 71 A 4.6194 8.0099 119.3522 49.5765 20.6157 176.1904 72 P 4.4521 0.0000 0.0000 62.7542 32.7161 174.5500 73 G 2.9665 8.8674 107.7400 44.5545 0.0000 173.0904 74 G 3.8344 7.7503 112.7741 48.7870 0.0000 171.9375 75 S 4.5784 7.4779 112.3535 55.8851 62.3143 173.3636 76 A 4.2462 7.8179 124.9829 54.3096 19.6650 178.2635 77 V 3.8343 7.6682 112.6925 61.7736 31.7013 175.9931 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 8.30 4.44 0.00 2.10 2.11 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 2.45 2.59 0.00 2 D 8.44 4.56 0.00 2.65 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 L 7.90 4.24 0.00 1.72 1.79 0.75 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 4 V 7.66 3.30 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.88 0.00 0.00 5 K 7.68 4.56 0.00 1.74 1.79 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.06 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.41 1.52 7.81 6 N 8.03 4.85 0.00 2.68 2.70 0.00 0.00 7.15 8.13 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 7 H 7.74 4.64 0.00 2.96 3.22 0.00 5.28 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 L 7.85 4.35 0.00 1.82 1.81 1.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 9 M 8.02 4.29 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.55 0.00 10 Y 8.04 4.41 0.00 3.07 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 11 A 8.44 4.50 0.43 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 0.00 0.00 0.00 12 V 8.02 3.37 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.00 0.96 0.00 0.00 13 R 8.27 4.04 0.00 2.01 2.19 0.00 3.49 0.00 0.00 3.42 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.76 0.00 14 E 8.23 5.29 0.00 1.98 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 2.06 2.13 0.00 15 E 7.33 4.26 0.00 1.98 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 2.27 2.37 0.00 16 V 7.57 4.40 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.93 0.00 0.00 17 E 8.90 3.95 0.00 2.07 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 18 I 7.59 3.70 1.86 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 1.51 0.67 0.90 0.00 0.00 19 L 7.83 4.01 0.00 1.75 1.66 0.97 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 20 K 8.09 3.93 0.00 1.85 1.94 0.00 1.62 0.00 0.00 1.51 0.00 0.00 2.84 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.41 1.70 7.81 21 E 8.31 4.04 0.00 2.24 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 2.35 2.27 0.00 22 Q 8.07 3.96 0.00 2.39 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.59 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 23 I 7.93 3.80 1.99 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 1.41 0.46 0.91 0.00 0.00 24 R 8.14 3.93 0.00 2.08 1.90 0.00 3.24 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.79 0.00 25 E 8.35 4.14 0.00 2.36 1.97 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 2.31 2.38 0.00 26 L 7.96 4.05 0.00 1.87 1.70 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 27 V 7.97 3.74 2.11 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 1.08 0.00 0.00 0.96 0.00 0.00 28 E 8.31 4.02 0.00 2.27 1.91 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 2.30 2.38 0.00 29 K 8.21 4.06 0.00 1.93 1.83 0.00 1.72 0.00 0.00 1.57 0.00 0.00 2.87 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.43 1.61 7.81 30 N 8.30 4.32 0.00 2.85 2.81 0.00 0.00 6.77 6.95 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 31 S 8.24 4.08 0.00 4.20 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.28 4.01 0.00 2.39 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 33 L 8.06 4.19 0.00 2.04 1.69 0.96 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 34 E 8.23 3.98 0.00 2.30 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 2.30 2.31 0.00 35 R 8.14 4.02 0.00 2.00 1.89 0.00 3.31 0.00 0.00 3.17 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.81 0.00 36 E 8.32 3.99 0.00 2.30 1.97 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 2.32 2.31 0.00 37 N 8.30 4.36 0.00 2.86 2.85 0.00 0.00 7.21 6.74 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 38 T 8.11 3.93 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 1.21 0.00 0.00 39 L 7.88 4.08 0.00 1.95 1.76 0.92 0.53 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 40 L 8.08 4.14 0.00 1.82 1.68 0.91 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 41 K 7.94 4.00 0.00 2.02 1.83 0.00 1.80 0.00 0.00 1.76 0.00 0.00 3.08 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.44 7.81 42 T 8.04 4.10 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 43 L 8.01 4.12 0.00 1.81 1.77 0.96 0.63 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 44 A 7.69 4.54 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 45 S 7.57 4.26 0.00 4.06 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 46 P 0.00 4.15 0.00 2.24 1.93 0.00 3.76 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 47 E 8.52 4.60 0.00 1.93 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 2.21 2.28 0.00 48 Q 8.43 4.65 0.00 2.13 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.68 6.70 0.00 0.00 0.00 0.00 0.00 2.21 2.41 0.00 49 L 8.13 5.03 0.00 2.24 1.36 0.91 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 50 E 8.95 4.78 0.00 2.12 2.05 0.00 0.00 0.00 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 2.53 0.00 51 K 8.48 2.50 0.00 1.73 1.63 0.00 1.70 0.00 0.00 1.54 0.00 0.00 3.14 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.32 1.26 7.81 52 F 6.01 4.61 0.00 3.46 3.34 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 6.64 4.78 0.00 2.22 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.31 7.15 0.00 0.00 0.00 0.00 0.00 2.55 2.64 0.00 54 S 8.50 4.56 0.00 3.85 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 R 7.89 4.03 0.00 1.89 2.04 0.00 3.13 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.58 0.00 56 L 6.82 4.09 0.00 1.20 1.41 -0.38 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.00 4.43 0.00 3.67 3.35 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 58 P 0.00 4.82 0.00 2.20 2.05 0.00 3.41 0.00 0.00 4.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.91 0.00 59 E 8.63 4.49 0.00 1.97 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 2.26 2.26 0.00 60 E 8.79 3.80 0.00 2.14 2.01 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 0.00 2.29 2.37 0.00 61 P 0.00 4.33 0.00 2.18 2.05 0.00 3.93 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 62 A 8.47 3.69 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 63 P 0.00 4.60 0.00 2.19 2.12 0.00 3.77 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.95 0.00 64 E 8.44 4.26 0.00 1.95 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 2.29 2.29 0.00 65 T 7.53 4.65 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 66 P 0.00 4.62 0.00 2.22 2.08 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 1.98 1.98 0.00 67 E 7.95 4.68 0.00 1.94 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 2.20 2.26 0.00 68 A 7.12 4.28 1.18 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 0.00 0.00 69 P 0.00 4.52 0.00 2.19 2.11 0.00 3.71 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 70 E 8.42 4.65 0.00 1.88 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.27 0.00 71 A 8.01 4.62 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 P 0.00 4.45 0.00 2.19 2.06 0.00 3.76 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 73 G 8.87 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 0.00 0.00 0.00 74 G 7.75 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 S 7.48 4.58 0.00 3.77 3.73 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 76 A 7.82 4.25 1.28 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 0.00 0.00 0.00 77 V 7.67 3.83 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 0.64 0.00 0.00 0.93 0.00 0.00