NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6370 8.2516 119.7427 55.2235 33.0209 176.4097 2 K 3.9390 7.6524 118.8860 55.2682 32.9252 174.7771 3 K 4.4062 7.9216 127.4766 56.4683 37.6077 175.4491 4 L 4.6486 7.2604 117.0398 55.3104 44.3706 178.9818 5 R 3.9704 8.0261 117.5898 59.2147 29.7644 178.2066 6 E 3.9276 8.2748 118.5200 59.4191 29.0089 178.4102 7 E 3.9349 7.8471 117.3460 59.3793 29.2908 179.0976 8 A 3.6687 8.3299 120.7908 54.5062 18.2872 179.5118 9 A 4.2506 8.1352 120.0694 55.4192 18.4769 180.0145 10 K 4.0827 7.6703 116.7436 59.3407 32.2095 179.3263 11 L 3.9180 7.3438 118.0388 58.1442 41.5469 179.6892 12 F 4.1537 7.3443 115.5149 59.8318 38.6406 177.3624 13 E 3.8524 8.1582 119.5377 59.3491 29.3084 178.7100 14 E 4.1050 8.0195 117.5773 58.8337 29.2663 179.0672 15 W 4.1845 8.5175 118.7848 59.9317 29.0092 178.2476 16 K 4.1621 7.8818 117.2615 58.7738 31.8081 178.6189 17 K 4.0643 7.7896 120.3101 59.5604 32.2686 178.6778 18 L 3.9846 8.4500 119.4080 57.8862 41.0234 179.5399 19 A 4.2848 7.7491 119.0820 54.7078 17.9381 179.7018 20 E 3.9186 8.4020 117.9913 59.6348 29.5525 179.2907 21 E 3.9603 8.0539 117.7685 59.4437 29.8217 179.0610 22 A 3.9498 8.5197 120.6368 54.6608 18.0205 179.6623 23 A 3.9188 7.6653 119.1403 55.2715 18.4546 180.0376 24 K 3.9511 7.5378 115.6895 59.9136 32.8666 179.0204 25 L 4.1443 8.2567 120.6121 57.3124 41.4126 178.8788 26 L 3.9849 7.6020 118.0170 57.9374 41.4447 178.7718 27 E 4.5693 7.7415 116.1244 56.1578 29.3401 178.4043 28 G 3.7180 8.2567 110.3463 47.2928 0.0000 172.4476 29 G 3.1061 6.4077 108.5156 45.7869 0.0000 174.6035 30 G 3.8968 7.6770 109.8276 45.8606 0.0000 174.6873 31 G 3.8728 7.4061 103.5200 44.5608 0.0000 172.9716 32 G 3.9840 8.8878 112.9091 44.0741 0.0000 171.5060 33 G 3.9496 8.9336 114.0817 46.4091 0.0000 173.4773 34 G 4.3310 7.4928 104.7643 41.6962 0.0000 174.0243 35 G 3.6439 8.5494 108.4996 47.7177 0.0000 175.8478 36 E 3.9499 8.1031 120.4591 58.5934 29.8343 177.9445 37 L 4.0570 7.9541 119.9936 58.7754 42.0651 178.7531 38 M 4.0836 7.7561 116.2267 58.1550 32.1373 177.8216 39 K 3.8954 7.9535 120.0802 59.5669 31.9553 178.5469 40 L 4.0625 7.5622 118.1762 57.6356 41.8354 179.0879 41 C 4.2772 8.3379 117.3186 62.9866 28.1906 176.0001 42 E 4.0567 8.1405 119.3784 59.1413 29.0613 178.8691 43 E 3.9986 8.2946 118.7137 59.1905 29.2703 178.9292 44 A 4.0350 7.9133 120.3688 55.4551 18.4456 179.5109 45 A 4.1155 8.1245 118.6215 54.4826 18.2128 179.9093 46 K 3.8972 7.7900 117.5512 59.5821 32.8487 178.7956 47 K 4.0783 8.1971 118.4640 59.5860 32.1150 179.2211 48 A 3.7818 7.8699 120.7478 55.0204 18.0372 179.4039 49 E 3.9019 8.0068 117.5509 59.3530 28.2390 178.5545 50 E 3.9424 7.9739 118.5130 59.6001 29.5795 179.5512 51 L 4.2224 7.7110 118.9829 58.5502 40.4736 178.6760 52 F 4.1130 7.7913 120.6936 60.5176 39.2041 176.8989 53 K 3.8001 7.7231 119.4158 59.4822 32.0599 178.6637 54 L 3.9038 7.3823 119.7525 57.5769 41.8116 178.4716 55 A 3.9626 8.2587 121.3243 55.0742 18.1369 179.2448 56 E 3.8713 7.7160 116.9179 58.7779 29.2499 178.9050 57 E 3.8671 7.9910 119.6849 59.2944 29.8655 178.8084 58 R 4.1179 7.8246 113.6033 59.1614 29.9071 176.9746 59 L 4.2037 7.6081 120.4595 54.5014 41.8431 179.1805 60 K 4.5253 8.1867 122.8150 55.6415 35.4030 177.1090 61 K 4.4048 7.9968 117.6805 54.2117 31.7484 176.4927 62 L 4.1375 8.1130 121.8109 54.8370 41.4804 177.3461 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 8.25 4.64 0.00 1.99 2.11 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.50 0.00 2 K 7.65 3.94 0.00 1.81 1.68 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.41 1.58 7.81 3 K 7.92 4.41 0.00 1.73 1.77 0.00 1.74 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.19 1.28 7.81 4 L 7.26 4.65 0.00 1.62 1.64 0.91 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 0.00 0.00 0.00 0.00 0.00 0.00 5 R 8.03 3.97 0.00 1.84 1.96 0.00 3.13 0.00 0.00 3.44 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.67 0.00 6 E 8.27 3.93 0.00 2.02 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 2.40 2.52 0.00 7 E 7.85 3.93 0.00 2.24 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.47 0.00 8 A 8.33 3.67 1.23 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 0.00 0.00 0.00 9 A 8.14 4.25 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 K 7.67 4.08 0.00 1.62 1.88 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.48 1.61 7.81 11 L 7.34 3.92 0.00 1.19 1.40 0.72 0.98 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 12 F 7.34 4.15 0.00 3.16 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 13 E 8.16 3.85 0.00 2.12 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.38 0.00 14 E 8.02 4.10 0.00 2.36 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 0.00 2.38 2.56 0.00 15 W 8.52 4.18 0.00 3.61 3.37 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 16 K 7.88 4.16 0.00 1.69 1.78 0.00 1.71 0.00 0.00 1.52 0.00 0.00 2.97 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.43 7.81 17 K 7.79 4.06 0.00 2.12 1.80 0.00 1.71 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.48 7.81 18 L 8.45 3.98 0.00 1.75 1.68 0.86 0.68 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 19 A 7.75 4.28 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 20 E 8.40 3.92 0.00 2.06 2.00 0.00 0.00 0.00 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 2.45 0.00 21 E 8.05 3.96 0.00 1.97 1.98 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 2.39 2.31 0.00 22 A 8.52 3.95 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.67 3.92 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 K 7.54 3.95 0.00 1.89 1.96 0.00 1.49 0.00 0.00 1.70 0.00 0.00 3.11 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.77 7.81 25 L 8.26 4.14 0.00 1.89 1.74 0.91 0.76 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 26 L 7.60 3.98 0.00 1.87 1.74 0.91 0.79 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 27 E 7.74 4.57 0.00 1.99 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 2.28 2.31 0.00 28 G 8.26 3.72 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 0.00 0.00 0.00 29 G 6.41 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 0.00 0.00 0.00 30 G 7.68 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 0.00 0.00 0.00 31 G 7.41 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 8.89 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 33 G 8.93 3.95 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 0.00 0.00 0.00 34 G 7.49 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 G 8.55 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.10 3.95 0.00 1.97 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 2.29 2.37 0.00 37 L 7.95 4.06 0.00 1.79 1.87 0.92 0.87 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 38 M 7.76 4.08 0.00 2.17 2.10 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.54 0.00 39 K 7.95 3.90 0.00 2.05 1.88 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.50 7.81 40 L 7.56 4.06 0.00 1.79 1.72 0.92 1.39 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 41 C 8.34 4.28 0.00 3.00 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 42 E 8.14 4.06 0.00 2.01 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.40 0.00 43 E 8.29 4.00 0.00 2.22 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 2.47 2.50 0.00 44 A 7.91 4.04 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.12 4.12 1.40 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 46 K 7.79 3.90 0.00 1.78 1.85 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.60 7.81 47 K 8.20 4.08 0.00 1.95 1.87 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.22 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.49 1.51 7.81 48 A 7.87 3.78 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 49 E 8.01 3.90 0.00 2.15 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 2.40 2.53 0.00 50 E 7.97 3.94 0.00 2.22 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 2.32 2.33 0.00 51 L 7.71 4.22 0.00 1.77 1.81 -0.10 0.54 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 52 F 7.79 4.11 0.00 2.77 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 53 K 7.72 3.80 0.00 1.75 1.93 0.00 1.64 0.00 0.00 1.51 0.00 0.00 2.87 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.35 1.54 7.81 54 L 7.38 3.90 0.00 1.75 1.59 0.88 1.12 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 55 A 8.26 3.96 1.40 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 56 E 7.72 3.87 0.00 1.85 1.85 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 1.79 2.19 0.00 57 E 7.99 3.87 0.00 1.87 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 0.00 2.30 2.33 0.00 58 R 7.82 4.12 0.00 1.99 2.03 0.00 3.21 0.00 0.00 3.23 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.71 0.00 59 L 7.61 4.20 0.00 1.71 1.59 0.97 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 60 K 8.19 4.53 0.00 1.83 1.90 0.00 1.54 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.55 1.49 7.81 61 K 8.00 4.40 0.00 1.72 1.76 0.00 1.74 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.32 1.40 7.81 62 L 8.11 4.14 0.00 1.59 1.55 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00