NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5791 8.3044 120.3035 55.4125 33.1783 175.1441 2 R 4.2186 8.2839 120.6390 54.4186 31.6629 170.5553 3 V 4.6165 9.0080 121.2911 60.9640 33.8222 175.8638 4 F 4.6437 9.3195 121.7635 55.3031 41.4282 174.1961 5 P 4.4785 0.0000 0.0000 63.8076 31.5989 177.0339 6 V 4.6156 7.5170 116.4724 59.5170 34.1485 173.7292 7 Y 4.1336 8.3724 121.6374 55.3570 38.8077 175.0061 8 A 3.5424 8.2862 121.4952 51.5817 16.5224 175.9248 9 P 3.5983 0.0000 0.0000 65.2338 31.6831 178.1547 10 K 3.9468 7.7484 116.5513 59.8080 32.4866 178.9607 11 L 3.9861 7.6649 119.9246 57.3981 41.6125 179.1137 12 I 3.2445 7.3736 119.8018 64.2820 37.1117 178.6070 13 V 3.6671 7.4492 118.7017 65.9538 31.1539 177.8595 14 K 4.0428 8.0034 118.2924 59.7282 32.4192 177.6667 15 H 4.7333 8.4298 117.4723 58.1034 30.0974 176.7092 16 A 4.4237 8.2290 122.3569 54.5052 17.9302 179.2259 17 R 3.9715 7.6730 115.6319 59.0917 30.1154 177.7135 18 I 4.2570 7.8405 117.8090 61.8908 38.2125 176.3902 19 F 4.5955 8.0708 116.4575 57.2921 39.5107 177.8950 20 L 3.8988 7.5565 123.9963 58.0356 40.5355 176.6432 21 T 4.3666 8.2199 114.3181 60.1667 69.1416 173.9941 22 G 3.9722 6.7849 120.1237 45.7666 0.0000 170.9545 23 V 5.4449 7.6982 121.7030 60.5201 34.8457 173.7818 24 I 5.3709 9.7242 117.0482 59.3845 41.1366 174.3597 25 W 5.4363 9.2414 123.6632 53.9311 29.4853 174.4259 26 V 4.5279 8.0023 123.1019 62.7773 32.2937 176.4267 27 K 4.2714 9.2959 126.3009 58.2549 31.9364 177.5725 28 D 4.4455 8.2558 118.7422 55.3996 42.0436 176.5183 29 L 4.3735 8.8042 116.4771 57.5950 43.9022 174.9368 30 G 3.6875 7.0716 107.2394 44.2391 0.0000 173.8279 31 R 3.6955 7.9463 127.7224 55.6939 30.6607 176.4005 32 L 4.7623 9.2755 127.7213 53.0024 44.6715 175.3617 33 E 5.2629 8.8697 125.4072 55.0236 31.9815 174.5832 34 F 5.2541 8.8284 119.9853 55.4343 41.7129 172.9488 35 E 4.4740 8.8947 122.6545 54.9027 31.3612 175.8606 36 K 3.6563 9.6880 127.9481 57.6357 29.6293 174.8288 37 G 4.1259 8.3306 106.7406 45.6981 0.0000 174.0947 38 R 4.3326 7.6387 119.4277 54.7296 29.7552 175.7423 39 F 4.5024 9.0052 122.8696 57.8880 39.1977 175.2634 40 L 4.6725 9.1574 124.4189 53.4850 43.6406 176.5292 41 L 4.3931 8.3238 121.6915 53.1453 41.6557 174.8809 42 P 4.3877 0.0000 0.0000 65.2594 31.7252 176.3853 43 R 4.4305 7.1688 110.4249 55.9285 31.6857 173.2957 44 K 3.8777 8.9715 118.1190 60.1794 32.4596 179.3034 45 S 3.7448 7.7085 112.7954 58.2043 61.8474 171.6811 46 L 4.3140 8.0142 119.4391 54.3751 43.5267 175.7655 47 P 4.2066 0.0000 0.0000 65.7146 31.3522 178.5849 48 K 3.7504 8.0767 117.7932 59.7877 31.9904 178.7692 49 V 3.5481 7.6037 117.5922 65.6464 31.7224 177.6790 50 K 3.9053 8.0725 119.3645 59.8085 32.0191 178.8917 51 Q 4.0044 8.5160 118.4816 58.6006 28.4679 178.4803 52 A 3.9766 7.8435 121.4725 55.3876 18.4281 179.7731 53 I 3.4560 7.8050 118.2063 64.2896 36.9992 178.7527 54 L 3.9618 7.6839 119.4518 57.9790 41.4534 179.4934 55 E 3.9501 8.4331 118.5387 58.9711 29.2303 179.4741 56 L 3.7842 7.9490 119.7187 57.8456 41.6535 179.2484 57 N 4.4195 8.2777 116.4841 55.9589 38.5114 177.1385 58 E 3.8990 8.3552 121.2623 59.2899 29.7811 178.6387 59 L 3.9516 8.2079 120.7012 58.0536 42.0902 178.8374 60 I 3.7107 8.0126 120.2181 64.5713 37.2010 177.9927 61 E 4.3000 8.3802 119.0033 58.4017 29.1655 178.5993 62 A 4.0524 7.5235 120.0818 55.3592 18.6963 179.2489 63 Q 4.1099 8.0448 115.5480 59.4020 28.8864 177.5479 64 N 4.3746 8.7181 118.3362 53.4665 39.0750 175.3638 65 H 4.5845 8.6317 125.5013 57.3042 30.7557 176.5467 66 Q 3.8840 7.8341 116.6937 57.6554 28.9183 175.8894 67 T 3.2318 8.2376 120.6470 63.7544 65.6681 170.1037 68 K 4.0347 8.1474 124.2557 55.5112 32.5399 176.7128 69 T 4.1759 8.5062 117.5321 61.7844 68.8716 172.9536 70 A 4.5698 9.8121 127.9328 53.2511 20.7852 177.4746 71 L 4.9184 7.6242 112.5452 54.5581 43.2810 177.9305 72 E 3.9572 8.4149 120.8695 57.6689 29.7000 174.8109 73 H 4.3150 8.2748 122.3090 55.6542 30.8520 173.7594 74 H 4.1850 8.6234 124.0368 56.6698 29.5586 174.6140 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 4.58 0.00 1.89 2.18 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.59 0.00 2 R 8.28 4.22 0.00 1.78 1.82 0.00 2.24 0.00 0.00 2.75 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 1.17 0.00 3 V 9.01 4.62 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 0.74 0.00 0.00 0.84 0.00 0.00 4 F 9.32 4.64 0.00 3.01 3.21 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 0.00 0.00 0.00 5 P 0.00 4.48 0.00 2.08 2.14 0.00 3.65 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 6 V 7.52 4.62 2.16 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 0.94 0.00 0.00 1.00 0.00 0.00 7 Y 8.37 4.13 0.00 2.80 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 8 A 8.29 3.54 1.28 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 0.00 0.00 0.00 0.00 0.00 9 P 0.00 3.60 0.00 1.92 1.79 0.00 3.36 0.00 0.00 3.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.49 0.00 10 K 7.75 3.95 0.00 1.92 1.99 0.00 1.46 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.40 1.47 7.81 11 L 7.66 3.99 0.00 1.87 1.77 0.88 0.91 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 12 I 7.37 3.24 1.62 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.57 0.54 0.00 0.00 13 V 7.45 3.67 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 1.03 0.00 0.00 0.82 0.00 0.00 14 K 8.00 4.04 0.00 1.94 2.00 0.00 1.85 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.50 1.48 7.81 15 H 8.43 4.73 0.00 3.51 3.42 0.00 5.66 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 A 8.23 4.42 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 17 R 7.67 3.97 0.00 1.96 2.24 0.00 3.30 0.00 0.00 3.28 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.73 0.00 18 I 7.84 4.26 2.06 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.87 0.76 0.00 0.00 19 F 8.07 4.60 0.00 3.34 3.31 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 20 L 7.56 3.90 0.00 1.92 2.09 0.86 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 21 T 8.22 4.37 4.16 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 1.10 0.00 0.00 22 G 6.78 3.97 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 0.00 0.00 0.00 0.00 0.00 0.00 23 V 7.70 5.44 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 0.90 0.00 0.00 1.12 0.00 0.00 24 I 9.72 5.37 2.33 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 1.49 1.06 1.25 0.00 0.00 25 W 9.24 5.44 0.00 3.28 3.29 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 0.00 0.00 0.00 0.00 26 V 8.00 4.53 2.16 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 1.23 0.00 0.00 0.91 0.00 0.00 27 K 9.30 4.27 0.00 1.90 1.90 0.00 1.76 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.54 1.49 7.81 28 D 8.26 4.45 0.00 2.46 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 29 L 8.80 4.37 0.00 1.65 1.63 0.98 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 30 G 7.07 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 31 R 7.95 3.70 0.00 0.67 1.31 0.00 2.81 0.00 0.00 2.95 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.04 0.00 32 L 9.28 4.76 0.00 1.67 1.73 0.91 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 33 E 8.87 5.26 0.00 2.10 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 2.31 2.48 0.00 34 F 8.83 5.25 0.00 2.63 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 0.00 0.00 0.00 0.00 35 E 8.89 4.47 0.00 1.89 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 2.08 2.32 0.00 36 K 9.69 3.66 0.00 1.90 1.84 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.31 1.37 7.81 37 G 8.33 4.13 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 0.00 0.00 0.00 38 R 7.64 4.33 0.00 1.91 1.96 0.00 3.16 0.00 0.00 3.20 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.64 0.00 39 F 9.01 4.50 0.00 2.94 3.01 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 40 L 9.16 4.67 0.00 1.62 1.62 0.98 1.02 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 41 L 8.32 4.39 0.00 1.54 1.64 0.93 1.07 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 42 P 0.00 4.39 0.00 2.01 2.09 0.00 3.72 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 2.00 2.08 0.00 43 R 7.17 4.43 0.00 1.85 1.89 0.00 3.02 0.00 0.00 3.14 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.60 0.00 44 K 8.97 3.88 0.00 1.73 1.87 0.00 1.92 0.00 0.00 1.70 0.00 0.00 2.79 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.41 1.46 7.81 45 S 7.71 3.74 0.00 4.04 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 46 L 8.01 4.31 0.00 1.69 1.54 0.89 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 47 P 0.00 4.21 0.00 2.13 2.10 0.00 3.60 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 2.10 2.15 0.00 48 K 8.08 3.75 0.00 1.76 1.77 0.00 1.62 0.00 0.00 1.66 0.00 0.00 2.81 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.42 7.81 49 V 7.60 3.55 2.14 0.00 0.00 0.00 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 0.87 0.00 0.00 50 K 8.07 3.91 0.00 1.99 1.77 0.00 1.84 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.48 7.81 51 Q 8.52 4.00 0.00 2.11 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.57 0.00 0.00 0.00 0.00 0.00 2.54 2.50 0.00 52 A 7.84 3.98 1.45 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 0.00 0.00 0.00 0.00 0.00 0.00 53 I 7.80 3.46 1.98 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.75 0.95 0.00 0.00 54 L 7.68 3.96 0.00 1.93 1.70 1.01 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.43 3.95 0.00 2.07 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 2.30 2.53 0.00 56 L 7.95 3.78 0.00 1.45 1.11 0.23 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 57 N 8.28 4.42 0.00 2.89 2.89 0.00 0.00 6.98 7.56 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 58 E 8.36 3.90 0.00 2.16 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 2.29 2.35 0.00 59 L 8.21 3.95 0.00 1.80 1.77 0.88 0.85 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 60 I 8.01 3.71 2.12 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.65 0.98 0.00 0.00 61 E 8.38 4.30 0.00 2.07 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 2.33 2.34 0.00 62 A 7.52 4.05 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 63 Q 8.04 4.11 0.00 2.07 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.95 0.00 0.00 0.00 0.00 0.00 2.39 2.55 0.00 64 N 8.72 4.37 0.00 2.68 2.93 0.00 0.00 7.25 7.93 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 65 H 8.63 4.58 0.00 3.34 3.44 0.00 5.81 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 Q 7.83 3.88 0.00 2.21 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.30 0.00 0.00 0.00 0.00 0.00 2.38 2.60 0.00 67 T 8.24 3.23 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 1.22 0.00 0.00 68 K 8.15 4.03 0.00 1.72 1.74 0.00 1.78 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.42 7.81 69 T 8.51 4.18 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 70 A 9.81 4.57 1.24 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 0.00 0.00 0.00 71 L 7.62 4.92 0.00 1.59 1.62 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 72 E 8.41 3.96 0.00 1.97 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 2.32 2.25 0.00 73 H 8.27 4.31 0.00 3.31 3.38 0.00 5.74 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 H 8.62 4.18 0.00 3.03 3.07 0.00 6.01 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00