NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3022 8.3049 118.1571 55.1900 33.2991 176.1133 2 Y 4.2219 7.1976 115.4230 56.6782 38.6693 173.7978 3 D 4.5326 9.2089 123.3035 54.3398 42.5200 176.4262 4 W 4.4029 8.6094 120.8602 58.2231 29.9344 175.6605 5 N 4.2177 8.4639 116.8620 53.7594 38.2904 175.0498 6 I 3.8094 8.5682 127.3314 64.1903 37.4946 178.2908 7 A 4.0694 8.1868 121.9482 54.1130 18.2061 177.6911 8 A 4.4396 7.6387 117.1237 51.9582 19.2496 177.3130 9 K 4.4078 7.5663 116.5415 54.8191 33.7769 177.2467 10 S 4.3318 8.8246 115.9513 58.2146 64.7203 175.0161 11 Q 3.9127 8.5949 123.2555 59.5340 28.7065 178.4329 12 E 3.8807 8.0551 119.6449 59.2794 29.7691 178.5038 13 E 3.9333 7.9526 118.4934 59.5158 29.5279 179.5749 14 R 3.9764 8.2128 118.2242 59.3154 30.1766 178.8621 15 D 4.3913 8.4854 119.1349 57.1082 40.6833 178.8949 16 K 3.8739 7.9327 119.0076 59.5302 32.0248 179.2651 17 V 3.9395 7.8045 119.6673 65.6915 31.3971 177.7827 18 N 4.3608 8.2686 115.9889 56.3247 38.2787 177.6270 19 V 4.0612 7.7899 120.8711 65.4638 31.7321 177.6857 20 D 4.5464 8.6705 119.0960 57.4724 40.7545 178.3165 21 L 3.9189 8.2241 120.6867 58.2700 42.0917 179.0219 22 A 3.9828 8.0718 119.9641 55.1567 18.5399 179.3250 23 A 3.7875 8.5359 119.9543 55.4405 18.4522 180.0618 24 S 3.8159 8.1505 113.1100 61.2752 62.6763 176.9731 25 G 3.5639 7.7506 109.0785 47.3816 0.0000 175.9903 26 V 3.6240 7.7948 119.9037 65.9334 31.6677 178.0146 27 A 4.1515 7.8897 120.0180 55.2850 18.0810 179.0439 28 Y 3.8663 7.9842 118.1457 60.7813 38.8275 178.3116 29 K 4.0403 8.4822 119.6225 59.5573 32.0330 179.2324 30 E 3.7419 8.4818 119.1565 59.3181 29.4513 179.4489 31 R 3.8539 8.0116 118.8013 58.9175 29.9086 177.5631 32 L 4.0973 7.4284 115.9118 53.2737 42.3954 176.2899 33 N 4.1065 7.4120 115.1559 54.4886 36.4877 174.4620 34 I 4.3870 8.2607 118.6990 58.3712 39.2523 174.7687 35 P 4.2918 0.0000 0.0000 63.3284 31.3318 175.8689 36 V 4.3147 7.8456 119.5603 59.7091 33.7429 173.7135 37 I 4.3435 7.9499 122.1083 58.8609 38.9243 176.1460 38 A 4.0999 8.5279 127.6160 55.2896 18.3991 178.3131 39 E 3.8983 8.3130 116.9419 59.7085 29.4555 178.5650 40 Q 3.9378 8.0394 117.3377 59.3996 29.5179 178.1648 41 V 3.9168 8.1550 120.1866 65.1855 31.5053 177.8815 42 A 2.7068 7.8835 123.2048 55.3126 18.0425 180.2945 43 R 3.9830 7.5247 116.8579 60.5980 29.4987 179.3236 44 E 4.3461 7.7206 115.4555 58.2985 29.8282 176.6964 45 Q 4.2751 7.5355 118.5979 53.8042 30.1098 173.5936 46 P 4.2973 0.0000 0.0000 62.7018 31.7346 177.0603 47 E 3.8894 9.0739 123.0650 59.5366 29.4611 178.3473 48 N 4.6452 8.1107 112.6587 54.1576 37.8823 175.0428 49 L 4.8847 8.1016 118.6424 54.4525 43.1801 178.5115 50 R 4.1506 7.9191 120.3415 59.2825 29.8029 179.1908 51 T 3.9745 7.9326 115.4902 66.8226 68.6370 175.9175 52 Y 4.1388 8.2032 121.0013 60.5832 38.7565 177.7943 53 F 4.0601 8.4560 121.5280 61.7435 39.7015 177.0726 54 M 4.0121 8.1553 117.9757 58.2178 31.6085 178.4668 55 E 3.8478 8.2551 119.5560 59.3985 29.8296 179.1821 56 R 3.6901 8.0100 118.4779 58.6471 30.0294 178.7159 57 L 3.7730 8.0283 120.7282 58.0174 41.8883 178.9890 58 R 3.7920 7.6614 118.1226 59.5562 29.7392 177.7233 59 H 3.9708 7.6971 117.6520 59.7724 29.8761 176.9062 60 Y 4.0553 7.8786 118.1111 60.8347 37.3947 178.4973 61 R 3.9907 7.7712 118.5984 59.2910 30.3856 178.7420 62 Q 4.1137 7.8255 118.1102 58.8853 28.7065 178.6631 63 L 4.0656 7.5694 119.6583 57.6255 41.5169 179.6349 64 S 4.2188 7.9789 115.2839 61.4082 62.4837 176.4005 65 L 4.0418 7.6472 120.6586 57.1511 41.3552 178.6409 66 Q 4.2542 7.9435 116.7593 55.9778 29.2823 175.7051 67 L 4.6932 7.0611 119.6405 51.9581 43.6435 174.4956 68 P 4.3552 0.0000 0.0000 62.9516 31.9155 177.2608 69 K 4.2853 8.5071 123.0915 54.0175 32.5145 175.4026 70 G 3.6915 8.2565 107.0193 49.7063 0.0000 174.8368 71 S 4.5675 7.7798 113.7898 58.7141 63.6230 173.1474 72 D 5.1105 7.7812 118.9093 52.6393 44.4867 175.6774 73 P 4.1984 0.0000 0.0000 65.7905 31.5031 178.7205 74 A 3.8705 7.9937 119.5296 54.9718 18.1464 177.5193 75 Y 4.7939 7.7653 110.9227 57.8066 38.2178 175.9178 76 Q 4.2846 8.2966 125.8239 56.1249 29.3043 175.3872 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 8.30 4.30 0.00 1.91 1.97 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 2.06 0.00 2 Y 7.20 4.22 0.00 2.88 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 D 9.21 4.53 0.00 2.68 2.64 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 4 W 8.61 4.40 0.00 3.32 3.27 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.46 4.22 0.00 2.87 2.83 0.00 0.00 7.25 7.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 I 8.57 3.81 1.92 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 1.44 0.88 0.95 0.00 0.00 7 A 8.19 4.07 1.33 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 8 A 7.64 4.44 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.57 4.41 0.00 1.94 1.88 0.00 1.73 0.00 0.00 1.79 0.00 0.00 3.10 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.39 1.36 7.81 10 S 8.82 4.33 0.00 4.00 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 11 Q 8.59 3.91 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.95 0.00 0.00 0.00 0.00 0.00 2.42 2.65 0.00 12 E 8.06 3.88 0.00 2.03 1.88 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 2.29 2.32 0.00 13 E 7.95 3.93 0.00 2.09 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 2.29 2.31 0.00 14 R 8.21 3.98 0.00 1.99 1.99 0.00 3.26 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.91 0.00 15 D 8.49 4.39 0.00 2.81 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 16 K 7.93 3.87 0.00 2.02 1.83 0.00 0.61 0.00 0.00 0.84 0.00 0.00 2.23 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.54 1.39 7.81 17 V 7.80 3.94 2.29 0.00 0.00 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 0.00 0.00 1.07 0.00 0.00 18 N 8.27 4.36 0.00 2.98 2.90 0.00 0.00 6.70 7.84 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 19 V 7.79 4.06 2.63 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 1.75 0.00 0.00 1.14 0.00 0.00 20 D 8.67 4.55 0.00 3.06 2.94 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 21 L 8.22 3.92 0.00 1.74 1.96 0.86 1.48 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 22 A 8.07 3.98 1.55 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 0.00 0.00 0.00 23 A 8.54 3.79 1.11 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 24 S 8.15 3.82 0.00 3.34 2.63 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 0.00 0.00 0.00 0.00 25 G 7.75 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 26 V 7.79 3.62 2.30 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 1.15 0.00 0.00 1.18 0.00 0.00 27 A 7.89 4.15 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 Y 7.98 3.87 0.00 3.22 3.16 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 0.00 29 K 8.48 4.04 0.00 2.04 2.09 0.00 1.78 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.59 1.85 7.81 30 E 8.48 3.74 0.00 2.11 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 2.34 2.65 0.00 31 R 8.01 3.85 0.00 1.88 1.83 0.00 3.08 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.60 0.00 32 L 7.43 4.10 0.00 1.28 1.38 0.16 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 33 N 7.41 4.11 0.00 2.72 2.82 0.00 0.00 6.79 7.35 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 34 I 8.26 4.39 1.90 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.66 0.93 0.00 0.00 35 P 0.00 4.29 0.00 2.17 2.08 0.00 3.80 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 36 V 7.85 4.31 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 0.75 0.00 0.00 0.98 0.00 0.00 37 I 7.95 4.34 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 1.58 0.68 0.93 0.00 0.00 38 A 8.53 4.10 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 39 E 8.31 3.90 0.00 2.12 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 2.40 2.45 0.00 40 Q 8.04 3.94 0.00 2.08 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.86 0.00 0.00 0.00 0.00 0.00 2.32 2.41 0.00 41 V 8.15 3.92 2.33 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 1.23 0.00 0.00 0.98 0.00 0.00 42 A 7.88 2.71 1.35 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 0.00 0.00 0.00 43 R 7.52 3.98 0.00 1.97 1.86 0.00 3.26 0.00 0.00 3.22 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.54 0.00 44 E 7.72 4.35 0.00 2.06 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 2.25 2.43 0.00 45 Q 7.54 4.28 0.00 2.05 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.94 0.00 0.00 0.00 0.00 0.00 2.05 2.05 0.00 46 P 0.00 4.30 0.00 2.24 1.98 0.00 3.64 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 2.12 2.08 0.00 47 E 9.07 3.89 0.00 1.99 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 2.39 2.33 0.00 48 N 8.11 4.65 0.00 2.87 2.93 0.00 0.00 5.80 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 49 L 8.10 4.88 0.00 1.76 1.82 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 50 R 7.92 4.15 0.00 1.94 2.01 0.00 3.12 0.00 0.00 3.24 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.86 0.00 51 T 7.93 3.97 4.34 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 1.26 0.00 0.00 52 Y 8.20 4.14 0.00 3.02 3.26 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 53 F 8.46 4.06 0.00 3.36 3.26 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 54 M 8.16 4.01 0.00 2.13 2.28 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 3.09 0.00 55 E 8.26 3.85 0.00 2.04 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 2.26 2.22 0.00 56 R 8.01 3.69 0.00 1.63 1.89 0.00 2.91 0.00 0.00 2.48 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.98 0.00 57 L 8.03 3.77 0.00 1.03 1.57 0.84 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 58 R 7.66 3.79 0.00 1.89 2.02 0.00 3.13 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.60 0.00 59 H 7.70 3.97 0.00 3.02 3.04 0.00 5.83 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Y 7.88 4.06 0.00 3.10 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 61 R 7.77 3.99 0.00 1.97 1.98 0.00 3.14 0.00 0.00 3.21 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.77 0.00 62 Q 7.83 4.11 0.00 2.11 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.48 2.49 0.00 63 L 7.57 4.07 0.00 1.95 1.77 0.77 0.83 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 64 S 7.98 4.22 0.00 4.07 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 65 L 7.65 4.04 0.00 1.73 1.73 0.91 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 66 Q 7.94 4.25 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.72 0.00 0.00 0.00 0.00 0.00 2.36 2.51 0.00 67 L 7.06 4.69 0.00 1.75 1.63 1.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 68 P 0.00 4.36 0.00 2.14 2.00 0.00 3.78 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.77 0.00 69 K 8.51 4.29 0.00 1.80 1.66 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.36 1.01 7.81 70 G 8.26 3.69 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 0.00 0.00 0.00 71 S 7.78 4.57 0.00 4.00 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 72 D 7.78 5.11 0.00 3.12 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 P 0.00 4.20 0.00 2.14 2.10 0.00 3.61 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.10 0.00 74 A 7.99 3.87 0.91 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 75 Y 7.77 4.79 0.00 3.15 2.90 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 76 Q 8.30 4.28 0.00 2.09 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.55 0.00 0.00 0.00 0.00 0.00 2.56 2.43 0.00