NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6499 8.1100 120.4236 55.2930 34.0181 173.8212 2 K 4.4206 8.3038 128.7544 55.0864 33.6006 170.1757 3 V 4.4784 9.5980 129.8929 61.4198 33.9277 173.9245 4 L 4.7670 8.8985 128.1591 53.2117 43.9817 175.0811 5 Y 5.0423 7.9252 119.6700 56.2515 40.9997 175.2842 6 F 4.9368 8.2236 119.3500 56.7028 44.5308 176.1988 7 A 3.8193 8.4375 126.1054 53.6153 17.0915 179.9576 8 E 3.9867 8.9848 119.2040 61.9233 29.3686 178.1922 9 I 3.6408 7.6753 119.4856 63.8669 37.2521 177.7936 10 K 3.7004 7.7120 120.5924 59.8572 31.7198 178.4045 11 D 4.3189 7.6677 116.9299 57.3391 40.7893 178.6829 12 I 3.7917 7.4769 119.1273 64.3566 37.1483 178.0565 13 L 3.9185 8.1539 118.0730 54.3705 41.2839 177.5538 14 Q 4.1153 7.7735 116.8843 55.9094 26.9181 173.3432 15 K 4.5778 7.2639 113.9662 55.5163 35.6781 175.7935 16 A 4.3283 8.5944 122.3457 54.2627 19.7604 176.5776 17 Q 4.8941 7.5233 111.3000 55.8976 31.3326 172.9580 18 E 4.8132 8.4166 114.8586 55.9011 33.2242 174.4053 19 D 5.2138 8.8044 121.2851 53.3897 42.2170 175.8105 20 I 4.5281 8.0665 124.0720 59.2717 39.5639 175.6830 21 V 3.7841 8.4915 127.1693 62.3852 31.8757 174.8974 22 L 4.6177 8.3448 127.5444 53.5378 42.8118 176.6380 23 E 4.2438 8.8179 123.2659 58.6137 30.0382 176.4388 24 Q 4.5533 7.6956 113.3638 54.2674 31.1262 173.4643 25 A 4.5374 8.5198 120.8502 53.1109 19.0012 176.7578 26 L 4.8904 8.7921 119.8896 54.2467 44.7068 175.6662 27 T 4.5855 8.1542 109.8652 60.8228 70.1063 175.6955 28 V 3.6457 8.3646 121.5826 66.2016 31.5545 177.8804 29 Q 3.9953 7.9411 118.8299 59.4246 28.9212 178.3529 30 Q 4.0096 8.1450 119.0442 58.8850 28.6058 178.6101 31 F 4.1983 8.3352 121.7932 61.1315 39.3234 177.0790 32 E 3.4761 8.3554 118.2559 59.3786 29.4058 178.9387 33 D 4.4145 8.0906 118.8524 57.2466 40.8927 178.7111 34 L 3.8327 7.7988 120.5859 58.2033 42.1141 178.8822 35 L 3.7832 7.6215 120.4196 57.9771 41.6514 178.7628 36 F 4.8667 7.9911 117.2277 59.9931 38.9647 177.1446 37 E 4.0878 7.9350 118.4978 59.1767 29.5045 178.4476 38 R 3.9903 7.7715 117.9140 57.8277 31.0451 175.7899 39 Y 4.9470 8.0077 116.6844 55.0324 39.0670 173.8270 40 P 4.3525 0.0000 0.0000 65.0018 31.8818 178.6146 41 Q 4.4127 8.1585 115.3937 56.6162 28.6579 175.9936 42 I 4.7229 7.8382 110.4198 60.6785 38.6842 176.7169 43 N 3.2017 8.1226 118.9699 55.0427 37.1289 175.4224 44 N 4.6433 7.9246 114.5233 52.9040 39.1788 174.5845 45 K 4.5481 7.7792 118.7889 55.0271 33.4933 176.2693 46 K 4.4075 8.3897 122.5435 55.4025 33.4135 175.9322 47 F 4.9670 7.6045 114.9256 56.5989 40.0982 173.2843 48 Q 4.6326 8.8246 119.9208 55.0661 31.5096 174.4611 49 V 5.0466 8.5012 119.4872 61.2672 34.5344 173.8038 50 A 4.8117 9.1658 129.5856 50.1625 21.7585 175.0302 51 V 4.4108 8.7560 123.4925 61.4541 33.4723 175.7703 52 N 4.3754 9.8384 127.6599 54.6961 36.4290 173.9373 53 E 3.7501 8.0983 108.4101 57.1155 27.6460 174.8543 54 E 4.5178 7.7267 116.2255 54.3117 33.6011 175.2664 55 F 5.0757 8.1156 120.8303 57.5351 39.7823 175.0433 56 V 4.6823 8.2385 113.3027 59.8245 35.8944 175.1667 57 Q 4.3522 8.8198 121.9863 55.6249 29.9520 177.6130 58 K 4.1768 8.8778 120.1247 58.2851 32.3367 178.5214 59 S 4.5972 7.7776 112.1888 57.8514 63.7843 173.8418 60 D 4.7201 8.0037 121.8013 54.6454 42.0649 175.2060 61 F 5.0066 8.8451 120.3474 56.3453 40.4547 175.5608 62 I 4.0571 9.0287 126.2375 60.8659 38.1108 176.2477 63 Q 4.6057 9.2213 126.8667 54.3572 29.5568 175.5930 64 P 4.2672 0.0000 0.0000 65.7737 31.5216 177.8799 65 N 4.7895 8.0008 113.0727 53.4742 38.1516 174.6465 66 D 4.8238 7.8515 119.0955 54.3485 42.7843 175.2486 67 T 4.8287 9.0515 117.5939 61.9708 71.0794 173.9232 68 V 4.7529 8.7195 125.4028 60.9150 34.7164 173.9048 69 A 5.1987 9.1450 129.3682 50.1233 22.1018 174.6880 70 L 4.9081 8.3975 121.7166 53.8276 43.2348 176.8400 71 I 4.5530 8.9865 125.5079 58.7792 38.6530 173.6172 72 P 5.0593 0.0000 0.0000 60.9833 32.7154 174.2469 73 P 4.1554 0.0000 0.0000 63.3396 31.3384 177.2460 74 V 4.0088 8.2405 116.7512 61.5750 32.5038 176.4081 75 S 4.6731 8.1013 115.3302 57.2346 62.8792 174.5134 76 G 3.7329 7.8180 110.4795 46.6399 0.0000 173.9458 77 G 4.0742 8.6852 108.3561 45.9623 0.0000 173.4828 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 8.11 4.65 0.00 2.22 2.18 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.47 0.00 2 K 8.30 4.42 0.00 1.84 1.61 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.33 1.37 7.81 3 V 9.60 4.48 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 1.05 0.00 0.00 4 L 8.90 4.77 0.00 1.45 1.08 0.97 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 5 Y 7.93 5.04 0.00 2.73 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 6 F 8.22 4.94 0.00 3.16 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 7 A 8.44 3.82 1.19 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 0.00 0.00 8 E 8.98 3.99 0.00 2.08 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 2.38 2.41 0.00 9 I 7.68 3.64 1.83 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 1.49 0.38 0.62 0.00 0.00 10 K 7.71 3.70 0.00 1.72 2.05 0.00 1.65 0.00 0.00 1.67 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.47 7.81 11 D 7.67 4.32 0.00 2.88 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 I 7.48 3.79 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 1.48 0.56 0.85 0.00 0.00 13 L 8.15 3.92 0.00 1.02 1.04 -0.48 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 14 Q 7.77 4.12 0.00 2.16 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.60 0.00 0.00 0.00 0.00 0.00 2.49 2.37 0.00 15 K 7.26 4.58 0.00 1.80 1.72 0.00 1.74 0.00 0.00 1.78 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.34 1.54 7.81 16 A 8.59 4.33 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 17 Q 7.52 4.89 0.00 1.96 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.80 0.00 0.00 0.00 0.00 0.00 2.13 2.27 0.00 18 E 8.42 4.81 0.00 2.10 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 0.00 2.33 2.30 0.00 19 D 8.80 5.21 0.00 2.59 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 20 I 8.07 4.53 1.97 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 1.19 0.69 0.97 0.00 0.00 21 V 8.49 3.78 2.10 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 0.81 0.00 0.00 0.94 0.00 0.00 22 L 8.34 4.62 0.00 1.69 1.61 1.01 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 23 E 8.82 4.24 0.00 1.98 2.02 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 2.31 2.31 0.00 24 Q 7.70 4.55 0.00 2.15 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.87 0.00 0.00 0.00 0.00 0.00 2.27 2.40 0.00 25 A 8.52 4.54 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.79 4.89 0.00 1.73 1.78 1.02 0.86 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 27 T 8.15 4.59 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 0.65 0.00 0.00 28 V 8.36 3.65 2.10 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 1.12 0.00 0.00 0.98 0.00 0.00 29 Q 7.94 4.00 0.00 2.22 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.46 0.00 30 Q 8.14 4.01 0.00 2.33 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.34 0.00 31 F 8.34 4.20 0.00 3.14 3.25 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 0.00 32 E 8.36 3.48 0.00 2.20 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 2.37 2.65 0.00 33 D 8.09 4.41 0.00 2.92 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 L 7.80 3.83 0.00 1.75 1.66 0.80 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 35 L 7.62 3.78 0.00 1.12 1.19 0.77 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 36 F 7.99 4.87 0.00 3.04 2.98 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 37 E 7.93 4.09 0.00 2.00 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 0.00 2.27 2.29 0.00 38 R 7.77 3.99 0.00 1.55 1.25 0.00 2.66 0.00 0.00 2.94 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 1.30 0.00 39 Y 8.01 4.95 0.00 3.21 2.75 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 0.00 0.00 0.00 40 P 0.00 4.35 0.00 2.23 2.33 0.00 3.76 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 2.11 1.97 0.00 41 Q 8.16 4.41 0.00 2.19 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 7.21 0.00 0.00 0.00 0.00 0.00 2.33 2.28 0.00 42 I 7.84 4.72 2.04 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 1.58 1.23 0.85 0.00 0.00 43 N 8.12 3.20 0.00 2.10 2.63 0.00 0.00 6.81 7.91 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 44 N 7.92 4.64 0.00 2.67 2.86 0.00 0.00 6.90 7.61 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 45 K 7.78 4.55 0.00 2.13 1.92 0.00 1.76 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.50 1.61 7.81 46 K 8.39 4.41 0.00 1.79 1.72 0.00 1.76 0.00 0.00 1.73 0.00 0.00 3.06 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.41 1.37 7.81 47 F 7.60 4.97 0.00 3.18 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 48 Q 8.82 4.63 0.00 2.23 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.80 0.00 0.00 0.00 0.00 0.00 2.23 2.26 0.00 49 V 8.50 5.05 2.24 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 1.03 0.00 0.00 1.28 0.00 0.00 50 A 9.17 4.81 1.05 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 0.00 0.00 0.00 0.00 0.00 51 V 8.76 4.41 2.06 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 0.91 0.00 0.00 0.87 0.00 0.00 52 N 9.84 4.38 0.00 2.77 2.77 0.00 0.00 7.11 8.32 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 53 E 8.10 3.75 0.00 2.05 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 2.15 2.26 0.00 54 E 7.73 4.52 0.00 1.91 1.73 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 2.15 2.37 0.00 55 F 8.12 5.08 0.00 2.99 2.92 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 0.00 0.00 0.00 56 V 8.24 4.68 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 0.78 0.00 0.00 0.99 0.00 0.00 57 Q 8.82 4.35 0.00 2.25 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.85 0.00 0.00 0.00 0.00 0.00 2.40 2.37 0.00 58 K 8.88 4.18 0.00 1.82 1.84 0.00 1.63 0.00 0.00 2.01 0.00 0.00 3.23 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.55 1.44 7.81 59 S 7.78 4.60 0.00 3.90 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 D 8.00 4.72 0.00 2.80 2.68 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 0.00 0.00 0.00 0.00 61 F 8.85 5.01 0.00 2.84 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 62 I 9.03 4.06 1.91 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 1.08 0.47 0.75 0.00 0.00 63 Q 9.22 4.61 0.00 2.31 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.21 6.80 0.00 0.00 0.00 0.00 0.00 2.38 2.47 0.00 64 P 0.00 4.27 0.00 2.18 2.28 0.00 3.59 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 2.12 2.12 0.00 65 N 8.00 4.79 0.00 2.70 2.81 0.00 0.00 6.93 8.06 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 66 D 7.85 4.82 0.00 2.78 2.51 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 0.00 0.00 0.00 0.00 67 T 9.05 4.83 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 1.21 0.00 0.00 68 V 8.72 4.75 1.78 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 0.55 0.00 0.00 0.57 0.00 0.00 69 A 9.14 5.20 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 70 L 8.40 4.91 0.00 1.56 1.22 0.63 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 71 I 8.99 4.55 2.21 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.53 1.11 0.00 0.00 72 P 0.00 5.06 0.00 2.04 2.14 0.00 3.86 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.25 0.00 73 P 0.00 4.16 0.00 2.07 2.07 0.00 3.77 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.18 0.00 74 V 8.24 4.01 2.10 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 0.83 0.00 0.00 0.95 0.00 0.00 75 S 8.10 4.67 0.00 3.92 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 G 7.82 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 0.00 0.00 0.00 77 G 8.69 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