NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 M 4.3875 8.2629 120.3489 55.2295 33.4361 174.6803 5 K 4.9010 8.4089 128.0541 51.8189 36.1150 168.9502 6 E 4.7866 9.4822 118.3263 55.6297 34.3343 173.0346 7 L 5.2039 8.4118 120.6632 53.2338 44.8015 175.3851 8 V 4.5004 9.1954 125.9908 60.9930 34.3810 173.6308 9 E 5.2765 8.8219 127.8052 54.6106 32.0133 174.4384 10 M 5.0307 9.0319 122.8209 53.5933 35.4948 173.5870 11 A 5.1762 8.5293 120.6285 50.3876 21.5514 176.7137 12 V 4.3860 8.8998 121.4524 60.1370 34.7647 172.8573 13 P 5.1008 0.0000 0.0000 62.6028 31.5937 176.8973 14 E 4.0464 9.2329 123.9596 59.4092 29.6928 177.8710 15 N 4.8308 8.0891 112.8849 53.1295 37.7041 175.0388 16 L 4.6826 7.9396 118.4021 54.4836 44.2068 178.4913 17 V 3.4362 7.6034 117.5212 66.1473 31.2413 177.9366 18 G 3.7511 8.1972 104.1361 47.0504 0.0000 175.3539 19 A 4.0015 8.5060 123.6642 55.1041 18.6017 179.4052 20 I 3.8161 7.5448 116.4996 64.5569 37.6970 178.0280 21 L 4.0826 7.7077 119.7691 57.1834 41.3708 179.6673 22 G 4.1034 7.8932 105.9166 46.3697 0.0000 171.9044 23 K 3.8477 7.7511 124.0025 56.6243 29.9488 181.9151 24 G 3.8872 8.5519 113.2349 43.8460 0.0000 173.6928 25 G 3.8468 8.0667 110.1624 46.1799 0.0000 176.1753 26 K 3.9428 7.8413 124.6783 60.3846 31.7247 183.6768 27 T 3.6676 7.7216 116.4786 66.1997 68.5137 176.6510 28 L 3.8348 7.6537 121.6972 58.1157 41.9804 179.0923 29 V 3.5872 8.0982 118.6579 65.8049 31.4365 177.6795 30 E 4.0982 8.2289 119.3406 59.6162 29.4915 178.4453 31 Y 4.5700 8.3999 117.1070 61.1288 37.8535 178.6149 32 Q 4.2086 8.0855 120.1665 58.3553 28.6426 178.0614 33 E 3.9265 8.2505 119.3658 59.5682 29.7221 178.6989 34 L 4.1825 8.2653 118.0710 57.7169 41.7748 178.9439 35 T 4.2968 7.9941 108.4455 61.7872 69.3667 176.1336 36 G 3.8403 8.7023 108.1306 45.1987 0.0000 172.4597 37 A 4.8580 7.9111 123.7940 50.7635 21.6295 177.6461 38 R 4.5605 8.6861 121.3339 56.1952 31.1418 175.6677 39 I 5.1017 8.3241 123.5449 58.9045 40.6170 174.9447 40 Q 4.6641 9.3377 124.8354 54.2251 33.1320 174.0541 41 I 4.9695 8.2298 122.8804 59.1085 39.6896 175.5948 42 S 4.2858 9.0117 123.9495 58.4040 63.9433 174.7024 43 K 3.6998 8.5832 119.9623 55.0846 31.3154 176.7967 44 K 4.0748 8.8684 122.3843 56.8116 32.2932 177.5367 45 G 3.8445 8.6852 107.6898 45.0192 0.0000 172.9057 46 E 4.2343 7.5571 118.5863 54.0627 31.7485 174.3517 47 F 5.1377 8.0603 122.0969 55.5501 42.6096 174.1163 48 L 4.4539 8.7510 119.8195 53.7808 42.8935 176.7483 49 P 4.4648 0.0000 0.0000 61.3319 35.1703 178.9964 50 G 3.9128 8.5192 113.9228 46.9634 0.0000 172.5422 51 T 4.6152 7.6137 116.2765 62.4226 71.7512 175.4820 52 R 3.5494 8.0686 120.0240 55.5740 31.0520 175.1302 53 N 5.4167 7.9236 116.3396 52.6333 40.9053 175.1240 54 R 4.6801 9.2262 122.9384 55.8358 32.3747 175.1797 55 R 4.8848 8.4582 121.6030 55.1567 32.0626 175.0651 56 V 4.8402 9.2096 126.4841 61.4184 34.3787 174.0611 57 T 5.1562 9.1282 124.5369 61.8500 71.2699 173.2039 58 I 5.1411 8.9547 127.3948 59.6578 40.4252 174.7378 59 T 5.0051 10.2497 116.9637 59.3811 72.3347 174.9763 60 G 4.0939 7.7261 109.1532 45.4897 0.0000 172.2479 61 S 4.8434 7.8558 117.0599 56.9486 65.2392 173.1446 62 P 4.3632 0.0000 0.0000 65.8342 31.0776 178.9076 63 A 3.9758 7.9717 118.8623 54.8675 18.3564 179.4569 64 A 3.8994 8.2216 119.4134 55.7451 18.5164 179.8948 65 T 3.8354 8.0760 114.4641 66.9828 68.4146 176.6387 66 Q 3.9752 8.3790 121.2091 58.9396 29.0150 177.9803 67 A 3.9807 8.1351 121.8504 54.9173 18.3756 179.5555 68 A 3.8476 8.1670 119.3729 55.2144 18.4612 179.5207 69 Q 3.8960 8.2212 118.2068 59.5058 29.2568 177.8820 70 Y 4.0171 8.2608 120.6458 60.9090 38.6135 178.2277 71 L 3.7016 7.8262 118.4017 57.6103 41.8290 179.3865 72 I 3.9503 7.7709 119.8648 64.5090 37.0846 178.4464 73 S 4.0903 8.3086 116.3922 61.8272 62.3470 176.8782 74 Q 3.8840 7.4883 121.8892 59.3380 28.5352 178.9752 75 R 4.2574 7.6683 118.6831 58.6951 30.9822 179.1609 76 V 4.0716 7.3292 119.8708 63.2157 30.3821 175.9708 77 T 3.7470 7.5669 120.7654 64.2803 68.3574 172.6363 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 4 M 8.26 4.39 0.00 2.03 2.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.49 0.00 5 K 8.41 4.90 0.00 1.61 1.51 0.00 1.83 0.00 0.00 1.73 0.00 0.00 2.86 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.24 1.07 7.81 6 E 9.48 4.79 0.00 1.93 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 2.19 2.25 0.00 7 L 8.41 5.20 0.00 1.63 1.54 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 8 V 9.20 4.50 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 0.94 0.00 0.00 9 E 8.82 5.28 0.00 1.98 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 0.00 2.18 2.27 0.00 10 M 9.03 5.03 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.48 0.00 11 A 8.53 5.18 1.25 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 0.00 0.00 12 V 8.90 4.39 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 1.09 0.00 0.00 0.96 0.00 0.00 13 P 0.00 5.10 0.00 2.32 2.25 0.00 3.94 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 2.09 1.84 0.00 14 E 9.23 4.05 0.00 2.34 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 2.42 2.38 0.00 15 N 8.09 4.83 0.00 2.87 2.89 0.00 0.00 5.81 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 L 7.94 4.68 0.00 1.83 1.70 0.92 0.81 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 17 V 7.60 3.44 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 1.03 0.00 0.00 1.10 0.00 0.00 18 G 8.20 3.75 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 0.00 0.00 0.00 19 A 8.51 4.00 1.38 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 0.00 0.00 20 I 7.54 3.82 2.01 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.61 0.94 0.00 0.00 21 L 7.71 4.08 0.00 1.73 1.69 1.00 0.96 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 22 G 7.89 4.10 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 0.00 0.00 0.00 23 K 7.75 3.85 0.00 1.92 1.94 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.75 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.21 0.97 7.81 24 G 8.55 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 25 G 8.07 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 26 K 7.84 3.94 0.00 1.77 1.86 0.00 1.80 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.46 1.15 7.81 27 T 7.72 3.67 4.32 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 0.00 0.00 0.00 0.45 0.00 0.00 28 L 7.65 3.83 0.00 1.64 1.74 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 29 V 8.10 3.59 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 1.02 0.00 0.00 0.95 0.00 0.00 30 E 8.23 4.10 0.00 2.02 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 2.46 2.41 0.00 31 Y 8.40 4.57 0.00 2.94 2.96 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 0.00 0.00 0.00 32 Q 8.09 4.21 0.00 2.33 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.76 0.00 0.00 0.00 0.00 0.00 2.54 2.51 0.00 33 E 8.25 3.93 0.00 2.01 2.21 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 2.35 2.38 0.00 34 L 8.27 4.18 0.00 1.86 1.76 1.05 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 35 T 7.99 4.30 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 36 G 8.70 3.84 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 0.00 0.00 0.00 0.00 0.00 0.00 37 A 7.91 4.86 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 38 R 8.69 4.56 0.00 1.52 1.81 0.00 3.21 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 1.53 1.48 0.00 39 I 8.32 5.10 1.91 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.14 0.96 0.00 0.00 40 Q 9.34 4.66 0.00 1.92 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.76 0.00 0.00 0.00 0.00 0.00 2.26 2.32 0.00 41 I 8.23 4.97 1.86 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 1.41 0.59 0.91 0.00 0.00 42 S 9.01 4.29 0.00 3.77 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 43 K 8.58 3.70 0.00 1.70 1.80 0.00 1.81 0.00 0.00 1.82 0.00 0.00 2.84 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.08 7.81 44 K 8.87 4.07 0.00 1.68 1.86 0.00 1.63 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.42 7.81 45 G 8.69 3.84 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 0.00 0.00 0.00 0.00 0.00 0.00 46 E 7.56 4.23 0.00 1.79 1.69 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 2.16 2.27 0.00 47 F 8.06 5.14 0.00 3.04 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 48 L 8.75 4.45 0.00 1.62 1.69 0.96 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 49 P 0.00 4.46 0.00 1.97 1.42 0.00 3.70 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.17 0.00 50 G 8.52 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 51 T 7.61 4.62 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 52 R 8.07 3.55 0.00 1.68 1.82 0.00 3.22 0.00 0.00 3.34 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.17 0.00 53 N 7.92 5.42 0.00 2.68 2.80 0.00 0.00 7.02 7.66 0.00 0.00 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 9.23 4.68 0.00 1.83 1.85 0.00 3.42 0.00 0.00 3.17 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.94 0.00 55 R 8.46 4.88 0.00 1.94 1.79 0.00 3.13 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.58 0.00 56 V 9.21 4.84 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 1.00 0.00 0.00 0.96 0.00 0.00 57 T 9.13 5.16 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 58 I 8.95 5.14 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.91 0.93 0.00 0.00 59 T 10.25 5.01 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 60 G 7.73 4.09 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 0.00 0.00 0.00 61 S 7.86 4.84 0.00 4.06 4.01 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 P 0.00 4.36 0.00 2.17 2.14 0.00 3.60 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 2.16 0.00 63 A 7.97 3.98 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 64 A 8.22 3.90 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.08 3.84 4.44 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 1.27 0.00 0.00 66 Q 8.38 3.98 0.00 2.13 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 67 A 8.14 3.98 1.37 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 0.00 0.00 0.00 68 A 8.17 3.85 1.41 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 0.00 0.00 0.00 69 Q 8.22 3.90 0.00 2.12 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.73 0.00 0.00 0.00 0.00 0.00 2.38 2.54 0.00 70 Y 8.26 4.02 0.00 3.12 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 71 L 7.83 3.70 0.00 1.21 0.70 0.60 0.66 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 72 I 7.77 3.95 1.99 0.00 0.00 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 1.85 0.98 0.95 0.00 0.00 73 S 8.31 4.09 0.00 3.87 3.80 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 74 Q 7.49 3.88 0.00 2.01 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.93 0.00 0.00 0.00 0.00 0.00 1.70 2.04 0.00 75 R 7.67 4.26 0.00 1.93 1.82 0.00 3.26 0.00 0.00 3.15 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.50 0.00 76 V 7.33 4.07 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 0.92 0.00 0.00 0.96 0.00 0.00 77 T 7.57 3.75 4.23 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 0.00 0.00 1.20 0.00 0.00