NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4869 8.3044 120.3301 54.6715 33.3167 174.9177 2 K 3.8593 8.6053 125.6438 55.1899 32.8916 172.9735 3 E 3.9926 8.7113 126.7328 57.1069 31.1912 176.4052 4 G 3.9879 8.7859 111.2263 46.4013 0.0000 173.0049 5 I 3.7672 8.5356 122.6267 61.7559 35.3945 174.5390 6 H 4.4732 7.8036 115.8721 54.6925 29.0997 173.4563 7 P 4.4632 0.0000 0.0000 62.9634 30.8203 177.6484 8 K 4.5051 8.0221 124.8208 58.7377 33.6745 172.3008 9 L 3.7024 8.0350 130.7291 54.3832 40.7550 173.5297 10 V 4.6339 7.9810 124.2911 58.4823 34.4535 173.6661 11 P 3.9593 0.0000 0.0000 63.5978 31.1393 175.0366 12 A 4.6314 9.0318 124.0631 50.9500 22.6057 174.3786 13 R 4.4638 8.3343 117.1975 56.8097 32.6471 175.2483 14 I 5.5673 7.4173 127.0751 61.4692 40.4992 173.0132 15 I 4.5617 7.6199 121.8331 58.9836 39.6900 173.5047 16 C 6.1640 7.6349 120.1095 52.8547 44.1400 174.8725 17 G 3.8479 7.6504 110.8626 47.1375 0.0000 173.8536 18 C 5.0879 7.4965 126.4722 56.1587 38.5036 174.2698 19 G 4.0682 8.1314 114.7916 46.3146 0.0000 171.3540 20 N 5.2512 7.2899 115.0450 53.1130 42.5584 175.3987 21 V 4.4108 7.5891 118.5132 60.5673 31.7995 175.1092 22 I 3.5413 8.4662 124.0708 65.0572 36.8508 178.1500 23 E 3.2842 7.3270 114.2607 55.4875 31.9560 182.4213 24 T 3.0429 9.1181 110.1619 62.2785 71.1826 173.5440 25 Y 3.9317 8.9256 112.4863 58.5924 35.7766 169.9110 26 S 4.7755 7.4781 111.8861 56.0865 66.8323 174.6706 27 T 3.6991 8.3636 112.3965 62.9963 68.7728 170.3501 28 K 3.6932 8.6612 130.9269 55.4167 30.1827 173.7656 29 P 4.5388 0.0000 0.0000 62.4679 32.6254 177.9672 30 E 3.7154 7.7903 116.2353 57.6222 28.6279 176.0072 31 I 3.2412 7.0029 117.6042 57.3623 36.4791 173.0985 32 Y 4.8264 8.6217 127.4331 56.0355 40.3512 174.4987 33 V 4.4258 8.5697 127.4439 61.1567 33.2915 175.4835 34 E 4.0051 9.0196 126.4043 58.7915 29.5159 177.1533 35 V 4.4879 7.1855 118.3525 61.1087 32.7637 173.6173 36 C 4.5128 8.7576 125.8959 56.6752 40.4522 174.9993 37 S 4.5460 8.4706 120.9171 60.6125 64.3786 176.1005 38 K 4.2409 8.4189 119.8261 57.3690 30.2068 176.8968 39 C 4.3046 9.4688 117.2209 57.6505 41.5038 173.1694 40 H 4.6469 10.3074 122.1313 55.9465 27.7727 174.5245 41 P 4.2435 0.0000 0.0000 63.5850 31.6641 172.1557 42 F 3.6500 9.1807 130.6996 58.5943 40.4055 175.3891 43 Y 3.3827 8.0352 127.5215 59.6333 38.6788 170.8766 44 T 3.7885 9.5093 115.5906 63.5589 69.3489 174.7200 45 G 3.5239 8.1326 116.2413 45.6667 0.0000 172.4085 46 Q 3.7484 7.5037 119.6275 55.7224 29.2386 176.5780 47 Q 3.8590 8.2409 122.2804 58.2519 29.3617 176.7465 48 R 3.6210 7.3645 115.6618 56.4552 26.3409 174.7412 49 F 4.8699 7.3587 112.2512 56.7913 39.3303 175.9480 50 V 3.6779 9.9765 126.1814 62.9323 29.6574 170.4895 51 D 4.3104 7.6288 118.9572 53.6495 38.6588 174.2941 52 T 3.9355 7.6775 116.4840 63.8071 68.4483 172.5614 53 E 5.7275 8.0495 126.6184 56.7403 31.5988 177.1216 54 G 3.8539 8.1663 110.3745 48.3102 0.0000 174.1423 55 R 4.3142 8.4415 115.5144 57.9699 28.5464 179.9400 56 V 2.9944 8.1613 111.0519 65.8576 34.6690 178.5114 57 E 3.2495 7.9745 110.7379 58.3170 29.6850 179.0107 58 R 4.2968 8.7791 124.4707 58.5967 31.0392 179.0967 59 F 3.7543 8.3337 119.9293 60.1229 39.1751 174.4487 60 Q 4.8056 8.6177 117.1641 56.3513 30.9705 176.6955 61 R 4.6448 8.2458 117.0713 56.2843 31.4779 177.6961 62 R 4.2010 8.0715 117.2536 57.7241 30.5536 176.0481 63 Y 5.2258 7.0610 119.5591 59.2150 39.4893 177.4246 64 G 3.3951 7.6321 105.6265 46.9544 0.0000 174.5749 65 D 4.5813 7.9057 119.5006 56.0912 43.1252 177.5780 66 S 4.4864 7.5446 116.6632 60.4571 59.3773 174.1433 67 Y 3.2146 8.3206 125.6865 59.6102 36.6091 173.9262 68 R 4.3854 8.5729 119.7454 55.0233 28.7164 175.7605 69 K 3.8291 7.8869 119.3235 59.3341 32.8421 178.6577 70 G 3.9789 8.0271 106.4416 45.2833 0.0000 173.6055 71 R 4.1861 8.4134 124.4245 55.8980 29.9797 175.0502 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 4.49 0.00 2.15 2.10 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.60 0.00 2 K 8.61 3.86 0.00 1.77 1.69 0.00 1.67 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.41 1.54 7.81 3 E 8.71 3.99 0.00 1.96 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.38 0.00 4 G 8.79 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 5 I 8.54 3.77 1.79 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 1.39 0.68 0.84 0.00 0.00 6 H 7.80 4.47 0.00 3.16 3.19 0.00 5.69 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 4.46 0.00 2.20 2.12 0.00 3.92 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.98 0.00 8 K 8.02 4.51 0.00 1.76 1.86 0.00 1.80 0.00 0.00 1.64 0.00 0.00 3.04 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.43 1.56 7.81 9 L 8.03 3.70 0.00 2.01 1.70 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 10 V 7.98 4.63 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.97 0.00 0.00 11 P 0.00 3.96 0.00 2.01 1.89 0.00 3.82 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.12 0.00 12 A 9.03 4.63 1.17 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 0.00 0.00 0.00 0.00 0.00 13 R 8.33 4.46 0.00 1.77 1.86 0.00 3.48 0.00 0.00 3.10 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.51 0.00 14 I 7.42 5.57 1.84 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 1.07 1.75 0.91 0.00 0.00 15 I 7.62 4.56 1.55 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.43 0.90 0.00 0.00 16 C 7.63 6.16 0.00 3.14 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.65 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 C 7.50 5.09 0.00 2.95 2.38 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 0.00 0.00 0.00 0.00 19 G 8.13 4.07 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 0.00 20 N 7.29 5.25 0.00 2.62 2.62 0.00 0.00 6.96 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 21 V 7.59 4.41 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 1.01 0.00 0.00 0.91 0.00 0.00 22 I 8.47 3.54 1.80 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 1.35 0.59 0.78 0.00 0.00 23 E 7.33 3.28 0.00 1.95 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 2.33 2.47 0.00 24 T 9.12 3.04 4.17 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 0.00 0.00 1.30 0.00 0.00 25 Y 8.93 3.93 0.00 3.17 2.95 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 0.00 0.00 0.00 26 S 7.48 4.78 0.00 3.93 3.81 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 27 T 8.36 3.70 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 1.23 0.00 0.00 28 K 8.66 3.69 0.00 1.93 1.97 0.00 1.78 0.00 0.00 1.77 0.00 0.00 3.05 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.31 1.42 7.81 29 P 0.00 4.54 0.00 2.25 2.16 0.00 3.87 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.98 0.00 30 E 7.79 3.72 0.00 2.16 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 0.00 2.18 2.30 0.00 31 I 7.00 3.24 1.89 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 1.14 0.76 0.96 0.00 0.00 32 Y 8.62 4.83 0.00 2.95 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.57 4.43 2.14 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 1.00 0.00 0.00 0.97 0.00 0.00 34 E 9.02 4.01 0.00 2.17 2.20 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 2.39 2.28 0.00 35 V 7.19 4.49 2.07 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 0.75 0.00 0.00 0.98 0.00 0.00 36 C 8.76 4.51 0.00 3.12 3.01 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 0.00 0.00 0.00 37 S 8.47 4.55 0.00 3.79 4.04 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 0.00 0.00 0.00 0.00 38 K 8.42 4.24 0.00 1.85 1.26 0.00 1.78 0.00 0.00 1.85 0.00 0.00 3.04 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.52 1.58 7.81 39 C 9.47 4.30 0.00 3.12 3.45 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 40 H 10.31 4.65 0.00 3.31 3.65 0.00 5.69 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.24 0.00 2.40 2.08 0.00 4.05 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.14 0.00 42 F 9.18 3.65 0.00 3.35 2.94 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 0.00 0.00 0.00 43 Y 8.04 3.38 0.00 1.47 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 T 9.51 3.79 4.40 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 1.18 0.00 0.00 45 G 8.13 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.50 3.75 0.00 1.79 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.80 6.99 0.00 0.00 0.00 0.00 0.00 2.28 2.39 0.00 47 Q 8.24 3.86 0.00 1.59 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.37 0.00 0.00 0.00 0.00 0.00 2.26 2.25 0.00 48 R 7.36 3.62 0.00 1.95 1.98 0.00 3.27 0.00 0.00 3.38 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.50 0.00 49 F 7.36 4.87 0.00 2.98 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 50 V 9.98 3.68 2.19 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 0.85 0.00 0.00 0.94 0.00 0.00 51 D 7.63 4.31 0.00 2.97 3.10 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.68 3.94 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 1.24 0.00 0.00 53 E 8.05 5.73 0.00 2.02 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 2.08 2.04 0.00 54 G 8.17 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 R 8.44 4.31 0.00 1.71 1.92 0.00 2.85 0.00 0.00 3.16 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 56 V 8.16 2.99 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 1.01 0.00 0.00 0.88 0.00 0.00 57 E 7.97 3.25 0.00 2.09 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.59 0.00 58 R 8.78 4.30 0.00 2.05 2.24 0.00 2.98 0.00 0.00 3.25 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.64 0.00 59 F 8.33 3.75 0.00 3.23 3.13 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 60 Q 8.62 4.81 0.00 2.15 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.40 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 61 R 8.25 4.64 0.00 1.89 1.95 0.00 3.25 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 62 R 8.07 4.20 0.00 1.83 2.01 0.00 3.30 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 63 Y 7.06 5.23 0.00 3.15 3.19 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 0.00 64 G 7.63 3.40 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 0.00 65 D 7.91 4.58 0.00 2.79 2.88 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 66 S 7.54 4.49 0.00 4.11 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 67 Y 8.32 3.21 0.00 3.01 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 68 R 8.57 4.39 0.00 1.95 1.89 0.00 3.21 0.00 0.00 3.20 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.55 0.00 69 K 7.89 3.83 0.00 1.27 1.31 0.00 1.58 0.00 0.00 1.61 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.31 1.24 7.81 70 G 8.03 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 71 R 8.41 4.19 0.00 1.87 2.13 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.42 0.00