NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4401 8.1627 118.3251 55.3338 33.5234 173.1864 2 Q 4.7692 8.2189 120.4373 52.8046 31.1985 172.7319 3 I 4.8728 9.0473 119.8018 59.2659 42.4390 173.1761 4 F 5.4515 9.1786 120.4988 55.6198 42.7205 174.8842 5 V 4.8252 8.8756 121.7154 61.2698 34.1595 174.2234 6 K 5.2176 9.1479 128.3498 54.8201 34.7469 176.7394 7 T 4.7253 8.5537 114.5815 60.5933 69.9686 175.6441 8 L 4.1891 8.3685 120.9205 56.8848 41.5762 178.2433 9 T 4.1982 7.5684 114.9925 63.6885 68.9929 175.8595 10 G 4.0151 8.5349 110.1392 44.4829 0.0000 174.0981 11 K 3.9291 7.9776 118.9704 57.6604 33.0758 175.6967 12 T 5.1429 8.5336 119.9808 61.8350 71.4316 173.3269 13 I 4.6047 8.9344 126.6002 59.8535 40.1459 174.5715 14 T 4.9529 8.5410 122.2032 61.8106 70.7633 173.5817 15 L 4.8517 8.7039 127.6558 53.4704 46.1500 175.8127 16 E 5.0838 8.6438 119.1717 55.2263 31.4781 176.2507 17 V 4.6908 9.0477 117.8214 58.9353 36.5061 174.4187 18 E 4.7090 9.1794 119.8772 54.0304 32.5088 176.0706 19 P 4.2761 0.0000 0.0000 65.8814 31.5236 178.3287 20 S 4.4088 7.8832 109.4561 59.1221 63.5383 173.7544 21 D 4.4943 8.3823 124.2346 54.2030 41.3031 176.3974 22 T 4.6183 8.2733 114.5331 61.2939 71.2037 175.5399 23 I 3.7207 8.4583 122.9487 64.6413 36.9576 178.5031 24 E 3.9546 8.1780 119.8022 59.1869 29.4696 178.2975 25 N 4.2518 8.2501 116.6518 56.6316 38.6157 177.4650 26 V 3.5924 7.6912 119.2687 65.9154 31.5130 178.2507 27 K 4.2333 8.3897 119.4169 58.7913 31.7974 179.1363 28 A 3.9809 8.2856 121.3424 55.1660 18.2867 179.8619 29 K 3.9351 8.0895 116.9660 59.6745 32.0980 179.6769 30 I 3.7248 7.9725 120.2129 64.2212 36.9663 178.2721 31 Q 4.1056 8.2038 122.0247 58.8164 28.7103 177.7950 32 D 4.3910 8.1567 118.9697 57.5738 40.9697 178.7601 33 K 4.2611 7.9090 117.1351 57.8758 32.4382 177.5385 34 E 4.4978 8.1391 115.4045 54.7428 31.5442 176.9096 35 G 3.8637 8.6998 106.4292 45.7486 0.0000 173.1856 36 I 4.1541 7.3698 121.2271 59.1481 38.0602 173.8300 37 P 4.4253 0.0000 0.0000 61.6720 32.1489 175.5238 38 P 4.2822 0.0000 0.0000 65.8585 31.4056 178.4168 39 D 4.4331 8.0139 116.0201 55.7624 39.7248 176.8144 40 Q 4.3356 8.1981 117.8534 56.0537 29.0893 174.4589 41 Q 4.8417 7.9167 118.9765 54.0721 31.3538 174.4207 42 R 4.6628 9.3219 124.6175 54.5446 32.7193 174.2549 43 L 5.1400 8.4701 126.1447 53.5263 44.1417 175.5057 44 I 5.0649 8.9006 123.6099 59.5281 41.0208 174.2634 45 F 5.0739 8.8733 128.1037 56.7024 42.9245 174.3174 46 A 3.3397 8.3032 127.4912 54.0547 15.7172 176.9841 47 G 3.9965 7.9971 103.3495 46.4080 0.0000 172.7120 48 K 4.5134 7.7871 120.3944 53.7643 34.0551 175.3959 49 Q 4.4684 8.6438 125.4753 56.1868 29.2946 175.5513 50 L 4.2713 8.1994 123.6296 53.3136 43.6594 175.8166 51 E 4.5101 9.5613 122.9815 55.1727 31.1142 176.8178 52 D 4.4225 9.2329 124.9186 57.7134 41.1333 179.7098 53 G 3.6488 8.0265 105.8546 48.0966 0.0000 174.3148 54 R 4.0960 8.0280 118.9920 56.1174 29.3083 175.9998 55 T 4.9016 8.0150 110.2567 59.9776 70.9186 176.0040 56 L 4.3640 8.6112 122.2635 57.8813 41.9806 180.3352 57 S 4.1833 7.9985 113.5495 61.1751 63.1474 176.0169 58 D 4.4031 7.8694 119.7962 56.3838 40.5086 176.5556 59 Y 4.6684 7.1089 114.2154 56.7893 38.7490 175.2411 60 N 4.1070 8.1737 116.7292 54.2989 36.6131 175.3868 61 I 3.7779 7.8531 120.5852 60.7226 37.9924 176.5868 62 Q 4.6728 8.1720 127.9263 53.1947 30.8700 172.0793 63 K 4.2639 8.3275 115.7719 57.8016 32.0183 172.7506 64 E 3.9780 9.6834 121.9187 56.3984 27.9054 174.8379 65 S 4.6479 7.6849 115.6166 58.9551 64.5200 173.1806 66 T 5.2365 8.5638 116.9771 62.1602 71.2076 174.0285 67 L 4.9798 9.5382 127.3218 53.7755 44.8039 174.9902 68 H 5.3643 9.1989 117.9068 54.0535 31.6447 172.8963 69 L 5.0581 9.0413 125.8067 53.5036 43.5203 175.7197 70 V 4.5530 8.9308 125.8237 60.6741 34.9949 174.6637 71 L 4.5748 8.7098 127.1007 55.0539 42.4162 176.1674 72 R 4.5642 8.5544 123.6952 54.6901 31.4538 175.9128 73 L 4.5248 8.4254 126.0981 53.2698 43.3614 176.4035 74 R 4.3056 8.3210 119.5377 56.3811 31.7133 175.1720 75 G 4.1999 7.9585 110.6593 44.9145 0.0000 172.7469 76 G 3.7703 9.0704 114.8302 45.5507 0.0000 172.7122 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 4.44 0.00 2.07 2.22 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 2.48 2.68 0.00 2 Q 8.22 4.77 0.00 2.10 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.70 0.00 0.00 0.00 0.00 0.00 1.84 2.02 0.00 3 I 9.05 4.87 1.75 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.61 0.83 0.00 0.00 4 F 9.18 5.45 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 5 V 8.88 4.83 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 1.04 0.00 0.00 0.93 0.00 0.00 6 K 9.15 5.22 0.00 1.51 1.67 0.00 1.71 0.00 0.00 1.75 0.00 0.00 2.85 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.36 1.43 7.81 7 T 8.55 4.73 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 8.37 4.19 0.00 1.65 1.77 0.94 0.85 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 9 T 7.57 4.20 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 1.21 0.00 0.00 10 G 8.53 4.02 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 0.00 11 K 7.98 3.93 0.00 1.73 1.79 0.00 1.62 0.00 0.00 1.82 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.54 1.51 7.81 12 T 8.53 5.14 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 nan 0.00 0.00 13 I 8.93 4.60 1.98 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 1.38 0.75 0.92 0.00 0.00 14 T 8.54 4.95 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 1.06 0.00 0.00 15 L 8.70 4.85 0.00 1.47 1.44 0.89 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.64 5.08 0.00 1.73 1.72 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 2.14 1.88 0.00 17 V 9.05 4.69 2.13 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 0.78 0.00 0.00 0.85 0.00 0.00 18 E 9.18 4.71 0.00 1.84 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 2.22 0.00 19 P 0.00 4.28 0.00 2.15 2.09 0.00 3.57 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 2.10 2.07 0.00 20 S 7.88 4.41 0.00 3.96 3.96 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 21 D 8.38 4.49 0.00 2.89 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 4.62 4.54 0.00 0.00 0.00 0.00 0.00 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 23 I 8.46 3.72 2.21 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 1.78 1.39 0.91 0.00 0.00 24 E 8.18 3.95 0.00 2.22 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 2.31 2.40 0.00 25 N 8.25 4.25 0.00 3.04 2.86 0.00 0.00 6.67 7.20 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 26 V 7.69 3.59 2.25 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 1.01 0.00 0.00 0.95 0.00 0.00 27 K 8.39 4.23 0.00 2.02 1.84 0.00 2.00 0.00 0.00 1.93 0.00 0.00 3.06 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.63 1.49 7.81 28 A 8.29 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 29 K 8.09 3.94 0.00 2.00 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.70 7.81 30 I 7.97 3.72 2.15 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 0.79 0.95 0.00 0.00 31 Q 8.20 4.11 0.00 2.19 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 32 D 8.16 4.39 0.00 2.85 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 33 K 7.91 4.26 0.00 1.74 1.86 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.62 7.81 34 E 8.14 4.50 0.00 2.00 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 2.33 2.36 0.00 35 G 8.70 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 0.00 0.00 0.00 36 I 7.37 4.15 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 1.12 0.91 0.00 0.00 37 P 0.00 4.43 0.00 2.39 1.97 0.00 3.62 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.10 0.00 38 P 0.00 4.28 0.00 2.17 2.24 0.00 3.59 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 D 8.01 4.43 0.00 2.79 2.81 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 40 Q 8.20 4.34 0.00 2.27 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.03 6.82 0.00 0.00 0.00 0.00 0.00 2.34 2.32 0.00 41 Q 7.92 4.84 0.00 2.13 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.75 0.00 0.00 0.00 0.00 0.00 2.29 2.50 0.00 42 R 9.32 4.66 0.00 1.81 1.91 0.00 3.07 0.00 0.00 3.16 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 43 L 8.47 5.14 0.00 1.61 1.53 0.91 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.90 5.06 1.91 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 1.10 0.83 0.90 0.00 0.00 45 F 8.87 5.07 0.00 2.96 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 46 A 8.30 3.34 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.79 4.51 0.00 1.87 1.85 0.00 1.77 0.00 0.00 1.92 0.00 0.00 3.27 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.35 1.42 7.81 49 Q 8.64 4.47 0.00 1.98 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.54 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 50 L 8.20 4.27 0.00 1.40 1.25 0.78 -0.22 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 51 E 9.56 4.51 0.00 2.12 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 2.27 2.15 0.00 52 D 9.23 4.42 0.00 2.75 2.78 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 0.00 0.00 0.00 53 G 8.03 3.65 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 0.00 0.00 0.00 54 R 8.03 4.10 0.00 2.01 1.62 0.00 3.20 0.00 0.00 2.96 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 55 T 8.02 4.90 4.39 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 1.19 0.00 0.00 56 L 8.61 4.36 0.00 1.86 1.71 0.90 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.00 4.18 0.00 3.93 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 58 D 7.87 4.40 0.00 2.56 2.40 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 59 Y 7.11 4.67 0.00 3.12 3.05 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 60 N 8.17 4.11 0.00 2.95 2.95 0.00 0.00 6.85 7.17 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 61 I 7.85 3.78 1.81 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.15 0.56 0.00 0.00 62 Q 8.17 4.67 0.00 2.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.98 0.00 0.00 0.00 0.00 0.00 2.20 2.14 0.00 63 K 8.33 4.26 0.00 1.77 1.63 0.00 1.88 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.04 7.81 64 E 9.68 3.98 0.00 2.05 2.28 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 2.36 2.64 0.00 65 S 7.68 4.65 0.00 3.76 3.77 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 0.00 0.00 0.00 66 T 8.56 5.24 4.35 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 1.19 0.00 0.00 67 L 9.54 4.98 0.00 1.54 1.61 0.85 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 68 H 9.20 5.36 0.00 3.15 3.19 0.00 5.59 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 9.04 5.06 0.00 1.58 1.57 0.93 0.91 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 70 V 8.93 4.55 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 0.93 0.00 0.00 0.94 0.00 0.00 71 L 8.71 4.57 0.00 1.57 1.59 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.55 4.56 0.00 1.79 1.95 0.00 3.25 0.00 0.00 3.23 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.58 0.00 73 L 8.43 4.52 0.00 1.65 1.58 0.92 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.32 4.31 0.00 1.80 1.86 0.00 3.31 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.57 0.00 75 G 7.96 4.20 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 0.00 0.00 0.00 0.00 0.00 0.00 76 G 9.07 3.77 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 0.00 0.00 0.00 0.00 0.00 0.00