NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4539 8.1627 118.3248 55.3201 33.7996 173.1701 2 Q 4.8114 8.2352 119.6646 52.3936 31.6304 172.6654 3 I 4.3329 8.8914 120.3890 58.8118 42.2572 173.6464 4 F 5.2377 8.6686 120.9433 55.7433 42.0344 174.7012 5 V 4.6556 8.7998 124.7285 61.3008 32.9012 174.4382 6 K 4.9130 9.0689 129.4317 55.8388 33.9068 177.2945 7 T 4.7860 8.4981 115.3167 60.2463 70.8965 175.9606 8 L 4.0563 8.5229 121.5339 57.9863 41.6828 178.9650 9 T 3.9395 7.7668 106.8378 62.9206 68.8785 175.0754 10 G 3.9945 7.8416 110.4081 44.8316 0.0000 173.9077 11 K 4.3651 7.7430 119.3098 56.7199 33.5069 176.1943 12 T 5.3279 8.2692 117.7765 61.9571 72.6483 173.4409 13 I 4.7209 8.5065 118.7800 59.2885 40.6238 174.1828 14 T 5.3683 8.6356 117.2164 59.8112 70.3025 173.8766 15 L 4.7424 8.3609 125.7789 52.7685 44.7617 175.5178 16 E 4.4987 8.7598 122.0011 55.3909 29.6278 175.0571 17 V 4.5874 8.1879 118.9582 59.6608 35.7069 174.4959 18 E 4.7936 9.7260 120.2799 53.9927 32.5789 176.2145 19 P 4.2822 0.0000 0.0000 65.1034 31.7613 177.7361 20 S 4.3436 7.9321 113.3975 60.4621 63.6287 174.6232 21 D 4.3305 8.1847 120.1999 55.0898 41.1834 176.7707 22 T 4.6319 8.2735 113.0777 60.6501 70.5548 175.6273 23 I 3.6626 8.2310 123.6825 64.7491 36.9393 178.4605 24 E 4.4407 8.1018 120.9491 58.6098 29.5602 178.1384 25 N 4.3844 8.3633 117.5932 56.3030 39.0528 177.1665 26 V 3.6221 7.6907 119.4693 65.7507 31.7574 178.0592 27 K 4.6002 8.2536 119.0468 58.8467 31.9052 179.2082 28 A 4.0765 7.8240 120.8092 54.7677 18.1404 179.9106 29 K 3.9621 7.9231 117.2655 59.5654 32.1213 179.5778 30 I 3.7042 7.6821 120.0274 64.4995 37.0706 178.2295 31 Q 4.3354 7.9416 121.5273 58.7996 28.5782 178.1794 32 D 4.4092 7.8317 119.0411 56.3432 40.9024 177.8305 33 K 4.3509 7.7345 117.8551 57.6107 33.6933 177.1109 34 E 4.2632 8.8678 118.5811 55.8998 30.6065 177.2203 35 G 3.9411 8.1232 105.4767 44.9060 0.0000 173.2950 36 I 3.9029 7.4331 121.6839 60.0264 37.8224 173.7157 37 P 4.4418 0.0000 0.0000 61.8476 32.0790 175.5570 38 P 4.2527 0.0000 0.0000 65.8264 31.6117 178.3090 39 D 4.3621 8.1636 116.9329 57.3935 41.1001 177.2337 40 Q 4.2923 8.3457 115.9439 56.5040 29.5387 175.2632 41 Q 4.6755 7.6829 118.1765 55.1040 31.0106 175.3624 42 R 4.5081 8.2282 122.8744 55.3287 33.2049 173.6057 43 L 5.2197 8.5398 126.7939 53.7192 44.1000 175.8672 44 I 4.9635 8.8156 122.7440 59.7184 41.5516 174.5140 45 F 5.0239 9.0590 127.6720 57.2059 42.8514 174.1475 46 A 3.1880 8.9614 130.0147 53.4116 15.6177 177.6434 47 G 3.9341 8.4470 104.8649 47.0997 0.0000 174.1958 48 K 4.5962 7.5289 118.0489 54.0628 35.5182 175.8724 49 Q 4.9223 8.3059 122.8818 55.0584 30.6756 174.6062 50 L 4.3739 8.0481 120.2124 52.6966 43.9501 176.4360 51 E 4.3881 9.5260 124.6001 55.4366 30.7337 177.5442 52 D 4.5222 9.1734 123.6694 57.7022 41.3509 179.3667 53 G 3.5650 8.2647 106.7002 48.6459 0.0000 174.0228 54 R 4.0686 7.6362 118.8645 55.8693 30.9354 175.3748 55 T 5.0403 8.3339 108.5325 59.1149 71.9569 175.0957 56 L 4.1031 8.4950 121.2656 57.9969 41.4438 179.9311 57 S 4.1163 7.8704 113.1986 61.2327 62.0497 175.8832 58 D 4.2572 7.5886 120.6348 57.4773 40.6782 177.6696 59 Y 4.4296 7.6546 112.8847 57.0964 39.1642 174.5725 60 N 4.0709 7.7182 116.8717 54.5056 37.4469 174.8501 61 I 3.9571 7.6415 118.6937 60.1150 38.1215 176.8457 62 Q 4.3953 8.1810 125.3503 53.9076 30.2174 175.5508 63 K 4.0209 8.2136 117.8403 58.1624 32.9461 176.7554 64 E 3.4713 9.0800 118.6158 57.0783 27.9781 174.8476 65 S 4.5602 7.4428 115.8183 58.9790 64.5520 173.3509 66 T 5.1439 8.3770 116.5776 62.2688 71.3202 174.2764 67 L 4.7562 9.0828 127.2269 53.9328 44.5954 175.1979 68 H 5.3863 8.8326 116.7198 54.1039 31.7906 172.8395 69 L 5.0593 9.0949 125.7870 53.4340 43.7812 175.9396 70 V 4.3653 8.4862 124.8463 61.1688 34.3316 174.7434 71 L 5.2210 8.9039 127.9180 53.8715 42.9000 177.4143 72 R 4.2552 8.3432 116.3306 56.4891 29.4495 176.2429 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 4.45 0.00 2.06 2.21 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 2.45 2.67 0.00 2 Q 8.24 4.81 0.00 2.10 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.70 0.00 0.00 0.00 0.00 0.00 1.89 2.28 0.00 3 I 8.89 4.33 1.66 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.43 0.72 0.00 0.00 4 F 8.67 5.24 0.00 3.05 2.93 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 0.00 0.00 0.00 5 V 8.80 4.66 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 0.97 0.00 0.00 0.90 0.00 0.00 6 K 9.07 4.91 0.00 1.84 1.77 0.00 1.90 0.00 0.00 1.69 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.55 7.81 7 T 8.50 4.79 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 8 L 8.52 4.06 0.00 1.66 1.78 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.77 3.94 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 1.21 0.00 0.00 10 G 7.84 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 11 K 7.74 4.37 0.00 1.66 1.75 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 T 8.27 5.33 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 1.27 0.00 0.00 13 I 8.51 4.72 1.89 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 1.49 0.79 1.01 0.00 0.00 14 T 8.64 5.37 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 1.57 0.00 0.00 15 L 8.36 4.74 0.00 1.52 1.54 0.89 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.76 4.50 0.00 1.93 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 2.19 2.25 0.00 17 V 8.19 4.59 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 0.66 0.00 0.00 0.85 0.00 0.00 18 E 9.73 4.79 0.00 1.96 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 2.18 2.37 0.00 19 P 0.00 4.28 0.00 2.01 2.11 0.00 3.64 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.10 0.00 20 S 7.93 4.34 0.00 3.84 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 8.18 4.33 0.00 2.81 2.62 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 0.00 0.00 0.00 0.00 22 T 8.27 4.63 4.47 0.00 0.00 0.00 0.00 0.00 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 23 I 8.23 3.66 2.05 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.48 0.93 0.00 0.00 24 E 8.10 4.44 0.00 2.12 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 2.38 2.31 0.00 25 N 8.36 4.38 0.00 2.82 2.92 0.00 0.00 6.75 8.45 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 26 V 7.69 3.62 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 0.98 0.00 0.00 0.97 0.00 0.00 27 K 8.25 4.60 0.00 2.02 1.84 0.00 1.73 0.00 0.00 1.90 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.55 1.52 7.81 28 A 7.82 4.08 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 29 K 7.92 3.96 0.00 1.99 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.81 7.81 30 I 7.68 3.70 2.16 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 1.40 0.86 0.91 0.00 0.00 31 Q 7.94 4.34 0.00 2.29 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.26 0.00 32 D 7.83 4.41 0.00 2.85 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 7.73 4.35 0.00 1.85 1.92 0.00 1.59 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.53 1.45 7.81 34 E 8.87 4.26 0.00 2.02 2.03 0.00 0.00 0.00 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 2.38 0.00 35 G 8.12 3.94 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 0.00 0.00 0.00 36 I 7.43 3.90 1.87 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 1.42 1.13 0.91 0.00 0.00 37 P 0.00 4.44 0.00 2.17 1.98 0.00 3.62 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.25 0.00 2.17 2.12 0.00 3.60 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.13 0.00 39 D 8.16 4.36 0.00 2.67 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 40 Q 8.35 4.29 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.12 6.89 0.00 0.00 0.00 0.00 0.00 2.35 2.32 0.00 41 Q 7.68 4.68 0.00 2.21 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.72 0.00 0.00 0.00 0.00 0.00 2.34 2.45 0.00 42 R 8.23 4.51 0.00 1.88 1.74 0.00 3.24 0.00 0.00 3.17 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.80 0.00 43 L 8.54 5.22 0.00 1.58 1.51 0.89 0.74 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 44 I 8.82 4.96 1.94 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 1.11 0.74 1.02 0.00 0.00 45 F 9.06 5.02 0.00 2.97 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 8.96 3.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.45 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.53 4.60 0.00 1.87 1.69 0.00 1.73 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.48 1.53 7.81 49 Q 8.31 4.92 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.71 0.00 0.00 0.00 0.00 0.00 2.31 2.32 0.00 50 L 8.05 4.37 0.00 1.36 1.21 0.73 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.53 4.39 0.00 2.00 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 2.41 2.50 0.00 52 D 9.17 4.52 0.00 2.80 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 53 G 8.26 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.64 4.07 0.00 2.05 1.54 0.00 3.18 0.00 0.00 2.88 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.89 0.00 55 T 8.33 5.04 4.55 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 1.23 0.00 0.00 56 L 8.50 4.10 0.00 1.71 1.73 0.86 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.87 4.12 0.00 4.11 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 58 D 7.59 4.26 0.00 2.45 2.26 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 59 Y 7.65 4.43 0.00 2.97 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 60 N 7.72 4.07 0.00 2.94 2.99 0.00 0.00 7.06 7.63 0.00 0.00 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 7.64 3.96 1.72 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.42 0.57 0.56 0.00 0.00 62 Q 8.18 4.40 0.00 2.09 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.94 0.00 0.00 0.00 0.00 0.00 2.40 2.48 0.00 63 K 8.21 4.02 0.00 1.80 1.77 0.00 1.71 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.40 1.46 7.81 64 E 9.08 3.47 0.00 2.19 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 2.45 2.27 0.00 65 S 7.44 4.56 0.00 3.60 3.60 0.00 0.00 0.00 0.00 0.00 0.00 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 8.38 5.14 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 67 L 9.08 4.76 0.00 1.54 1.56 0.67 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.83 5.39 0.00 3.20 3.18 0.00 5.59 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.09 5.06 0.00 1.58 1.56 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.49 4.37 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 0.92 0.00 0.00 0.94 0.00 0.00 71 L 8.90 5.22 0.00 1.58 1.58 0.99 1.01 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 72 R 8.34 4.26 0.00 1.81 1.90 0.00 3.07 0.00 0.00 3.26 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.62 0.00