NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 D 4.6279 8.2233 120.1925 53.9162 42.5637 176.3146 6 D 4.3043 8.7061 126.7760 57.0627 40.7274 177.0588 7 D 4.4930 9.0793 120.4059 57.5632 41.1441 178.1382 8 D 4.3419 8.6179 119.6211 57.0461 40.7760 178.8481 9 K 3.9334 7.6924 118.1839 59.2597 32.0380 179.2369 10 K 4.0500 7.9472 119.3052 59.8777 32.1538 178.7868 11 T 3.7685 8.0331 116.1271 66.9251 68.3940 176.2706 12 N 4.2339 8.3944 118.4139 55.9920 38.4894 177.5619 13 W 4.1079 8.1924 120.3129 59.8556 29.1625 178.6302 14 L 3.8103 8.1504 118.9700 57.4014 40.9468 179.7018 15 K 3.8611 8.1262 118.6821 59.3574 31.9620 179.3076 16 R 3.8162 7.8806 118.8124 59.4795 30.1629 178.4932 17 I 3.6520 8.1419 119.9924 64.6426 36.8399 177.8136 18 Y 3.9984 7.7688 118.9884 60.5445 38.6563 177.7908 19 R 3.9231 7.8503 118.7341 59.3237 30.4014 178.3552 20 V 4.1833 7.7598 109.6367 61.3649 32.3119 176.4170 21 R 4.3869 7.1615 116.8549 53.3189 30.4224 173.6484 22 P 4.4209 0.0000 0.0000 61.0879 33.1428 175.5580 23 C 3.9092 8.9397 117.4596 60.2780 31.4730 175.3866 24 V 3.7428 8.4426 120.0127 63.4445 31.4603 177.1889 25 K 3.7724 7.7952 120.1364 58.1265 32.6165 177.1191 26 C 4.1754 7.8199 112.4405 58.3018 30.3174 174.5764 27 K 4.1909 7.9798 118.0071 57.2394 29.7987 175.6023 28 V 4.1335 7.4024 116.4789 64.3816 33.3477 176.0782 29 A 4.2150 7.6939 122.6034 50.9326 18.9594 175.1909 30 P 4.5232 0.0000 0.0000 62.3051 32.2274 176.4726 31 R 4.4236 7.8113 118.0440 55.7648 30.9857 176.2540 32 D 4.9772 8.8356 121.2011 54.8085 42.5892 174.6975 33 W 5.7256 8.1687 118.0197 55.9751 30.9902 173.1967 34 K 4.5511 9.2095 118.7161 55.8899 35.9210 174.9044 35 V 4.8819 8.4334 114.3932 59.7565 33.7909 175.9408 36 K 4.4111 9.1043 126.3806 55.0761 34.6440 177.4998 37 N 4.0833 8.5161 127.1019 54.2509 37.8171 175.2794 38 K 4.6861 9.2175 116.2860 56.2773 32.3578 174.6665 39 H 5.4971 8.3322 116.6262 53.9191 32.4417 172.5644 40 L 4.9745 9.1737 124.3141 53.7008 43.9114 175.0297 41 R 4.8980 9.0731 128.1263 54.5072 31.5969 174.9146 42 I 4.8494 8.7526 128.7482 60.0294 38.7048 175.4213 43 Y 4.8102 8.8152 125.5632 57.6523 38.4840 176.2377 44 N 4.6307 9.3027 118.7753 55.5899 39.1703 175.4170 45 M 5.1165 7.8454 116.6584 52.8179 35.4684 174.7941 46 C 4.9631 8.3099 115.9693 57.9136 31.9181 174.6979 47 K 4.0338 8.5404 121.3783 59.8370 31.7998 178.6803 48 T 3.8889 7.9804 115.5714 67.1698 68.3727 176.1911 49 C 4.2163 8.0748 117.9000 62.4611 28.2638 175.7700 50 F 4.1542 8.4310 122.3585 61.4373 39.0201 176.7641 51 N 4.0503 8.5480 116.4707 56.4513 38.3201 176.8661 52 N 4.2863 8.1864 118.4700 56.6295 38.9948 176.9967 53 S 4.1092 8.1847 115.9420 61.3959 62.6222 176.7068 54 I 3.5680 7.2590 122.8662 64.2751 36.6053 178.0662 55 D 4.3410 7.6035 118.3788 57.0075 40.7652 178.2353 56 I 4.1247 7.8765 111.3892 60.7592 38.1177 176.2890 57 G 3.7234 7.5279 108.3583 46.4466 0.0000 172.5006 58 D 4.7455 7.9146 119.3846 52.4138 42.3501 175.7238 59 D 4.2434 8.3806 125.2059 54.3610 41.7670 178.2148 60 T 3.6043 7.9328 117.0129 66.7080 68.3422 174.5455 61 Y 4.6099 7.5829 114.4509 57.8929 38.3912 175.4678 62 H 4.5600 8.1614 118.7937 54.7962 29.4791 175.8997 63 G 4.1377 8.0630 110.4658 46.1519 0.0000 170.3481 64 H 5.0124 7.4953 113.0532 54.7774 30.6833 173.0001 65 V 4.2970 8.6031 120.0288 61.2818 34.2453 173.9359 66 D 5.3308 8.4049 127.0080 52.9316 43.3544 175.3350 67 W 5.0573 9.0769 121.5594 54.4822 33.1138 174.5126 68 L 4.2352 8.8099 127.0614 55.6595 41.7617 176.5452 69 M 4.1991 8.7609 125.3071 56.2726 32.4016 175.5594 70 Y 4.7736 7.5825 114.9825 55.6823 41.6279 175.4233 71 A 4.1793 9.4038 124.6483 53.9652 18.8181 177.5202 72 D 4.9127 7.9073 115.1556 52.2573 42.8949 176.0175 73 S 4.3495 8.7265 121.4668 58.9765 62.8058 174.0390 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 5 D 8.22 4.63 0.00 2.70 2.79 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 0.00 0.00 0.00 0.00 6 D 8.71 4.30 0.00 2.85 2.75 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 7 D 9.08 4.49 0.00 3.00 2.82 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 0.00 0.00 0.00 0.00 8 D 8.62 4.34 0.00 2.92 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 7.69 3.93 0.00 2.09 1.99 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.48 7.81 10 K 7.95 4.05 0.00 1.92 1.99 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.49 7.81 11 T 8.03 3.77 4.31 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 1.12 0.00 0.00 12 N 8.39 4.23 0.00 2.63 2.66 0.00 0.00 7.09 8.16 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 13 W 8.19 4.11 0.00 3.56 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 14 L 8.15 3.81 0.00 1.66 1.48 0.82 0.38 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 15 K 8.13 3.86 0.00 1.87 1.79 0.00 1.58 0.00 0.00 1.49 0.00 0.00 2.81 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.52 7.81 16 R 7.88 3.82 0.00 1.74 2.11 0.00 2.80 0.00 0.00 2.90 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.63 0.00 17 I 8.14 3.65 1.47 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.83 0.45 0.00 0.00 18 Y 7.77 4.00 0.00 2.85 2.91 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 19 R 7.85 3.92 0.00 1.97 2.04 0.00 3.28 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.64 0.00 20 V 7.76 4.18 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 0.82 0.00 0.00 1.01 0.00 0.00 21 R 7.16 4.39 0.00 1.88 1.87 0.00 3.21 0.00 0.00 3.34 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.53 0.00 22 P 0.00 4.42 0.00 2.19 2.03 0.00 3.78 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.91 0.00 23 C 8.94 3.91 0.00 3.02 2.91 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 24 V 8.44 3.74 2.17 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 0.84 0.00 0.00 1.06 0.00 0.00 25 K 7.80 3.77 0.00 1.37 1.69 0.00 1.16 0.00 0.00 1.39 0.00 0.00 3.08 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.27 1.34 7.81 26 C 7.82 4.18 0.00 3.12 3.14 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 0.00 0.00 0.00 0.00 27 K 7.98 4.19 0.00 1.93 1.92 0.00 1.60 0.00 0.00 1.61 0.00 0.00 2.92 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.34 1.30 7.81 28 V 7.40 4.13 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.98 0.00 0.00 29 A 7.69 4.21 1.29 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 0.00 0.00 30 P 0.00 4.52 0.00 2.21 1.86 0.00 3.81 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 2.11 2.05 0.00 31 R 7.81 4.42 0.00 1.99 2.32 0.00 3.27 0.00 0.00 3.47 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.60 0.00 32 D 8.84 4.98 0.00 2.84 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.17 5.73 0.00 3.55 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 34 K 9.21 4.55 0.00 1.78 1.90 0.00 1.31 0.00 0.00 1.76 0.00 0.00 2.87 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.35 1.45 7.81 35 V 8.43 4.88 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 0.88 0.00 0.00 1.11 0.00 0.00 36 K 9.10 4.41 0.00 1.71 1.68 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.36 7.81 37 N 8.52 4.08 0.00 3.05 2.07 0.00 0.00 6.22 7.13 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 38 K 9.22 4.69 0.00 1.85 2.08 0.00 1.55 0.00 0.00 1.66 0.00 0.00 3.11 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.55 7.81 39 H 8.33 5.50 0.00 3.28 3.21 0.00 5.79 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.17 4.97 0.00 1.71 1.64 0.90 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 41 R 9.07 4.90 0.00 1.83 1.74 0.00 2.82 0.00 0.00 2.61 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.08 0.00 42 I 8.75 4.85 2.20 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 1.45 0.84 1.18 0.00 0.00 43 Y 8.82 4.81 0.00 3.06 2.86 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 44 N 9.30 4.63 0.00 3.15 3.03 0.00 0.00 7.14 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 45 M 7.85 5.12 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 2.53 0.00 46 C 8.31 4.96 0.00 3.23 3.25 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 47 K 8.54 4.03 0.00 1.91 1.88 0.00 1.58 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 3.33 0.00 0.00 0.00 0.00 1.52 1.66 7.81 48 T 7.98 3.89 4.27 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 1.22 0.00 0.00 49 C 8.07 4.22 0.00 3.02 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 F 8.43 4.15 0.00 3.16 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 51 N 8.55 4.05 0.00 2.73 2.82 0.00 0.00 6.74 6.46 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 52 N 8.19 4.29 0.00 2.83 2.99 0.00 0.00 7.00 7.43 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 53 S 8.18 4.11 0.00 4.32 4.27 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 54 I 7.26 3.57 1.80 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.57 0.82 0.00 0.00 55 D 7.60 4.34 0.00 2.76 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.88 4.12 1.87 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 1.72 0.63 0.92 0.00 0.00 57 G 7.53 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 58 D 7.91 4.75 0.00 2.65 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.38 4.24 0.00 2.67 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.93 3.60 3.81 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 0.39 0.00 0.00 61 Y 7.58 4.61 0.00 3.11 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 62 H 8.16 4.56 0.00 3.35 3.37 0.00 5.79 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 G 8.06 4.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 H 7.50 5.01 0.00 3.10 3.21 0.00 5.47 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 V 8.60 4.30 2.22 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 0.45 0.00 0.00 0.94 0.00 0.00 66 D 8.40 5.33 0.00 2.51 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 W 9.08 5.06 0.00 3.20 3.04 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.81 4.24 0.00 1.71 1.64 1.04 1.06 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 69 M 8.76 4.20 0.00 1.41 1.71 0.00 0.00 0.00 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.39 0.00 70 Y 7.58 4.77 0.00 2.96 2.98 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 71 A 9.40 4.18 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 72 D 7.91 4.91 0.00 2.65 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.73 4.35 0.00 3.92 3.79 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 0.00 0.00 0.00 0.00