NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 L 4.3193 8.1849 120.6275 54.1150 43.1048 176.4551 0 D 4.2698 8.5292 122.0714 54.4562 41.3482 174.8853 1 M 4.4373 8.4753 122.6966 54.9991 34.2116 175.1185 2 S 4.8472 8.1115 114.2687 56.9542 66.2278 172.8377 3 L 4.8340 8.8959 124.6032 52.8851 44.9552 175.0881 4 N 5.3208 9.5552 123.4404 51.9451 40.0732 173.5769 5 I 5.0342 8.6761 127.7070 59.8097 40.7968 174.5816 6 H 5.1223 9.2076 124.0464 55.0459 30.5880 174.1806 7 I 5.0786 9.1541 124.1157 59.6052 39.6681 174.6325 8 K 4.9379 9.0962 126.7142 54.7141 35.3706 175.7369 9 S 4.5818 8.9491 119.6950 56.6900 64.9852 175.3059 10 G 3.8020 9.0285 122.5798 47.7014 0.0000 175.7351 11 Q 4.1824 8.8961 123.9097 55.6679 28.6379 175.9008 12 D 4.3899 7.8229 116.9280 54.1998 41.8135 175.2557 13 K 4.6444 7.1683 122.2461 54.7549 35.4398 174.8987 14 W 5.1020 9.2850 125.8501 54.8402 33.7353 173.5341 15 E 5.2037 8.9338 121.0885 54.7539 31.8233 174.9882 16 V 4.7382 8.9217 118.3531 59.7358 36.5692 174.1679 17 N 5.4228 8.5690 117.6337 51.8632 42.0887 173.9966 18 V 4.5666 8.7552 122.8011 60.6918 35.9115 174.3302 19 A 4.5136 8.4727 127.0811 51.2800 19.2063 176.9324 20 P 4.1040 0.0000 0.0000 65.5112 31.5873 178.2217 21 E 4.1866 7.9575 113.4046 57.3170 30.3406 177.1643 22 S 4.2422 7.7873 117.9000 58.4675 63.5859 174.1680 23 T 4.5654 8.2561 114.5872 61.5625 70.6341 175.7098 24 V 3.8091 8.7101 121.5658 65.9384 31.4579 178.0804 25 L 3.9517 7.8499 119.8336 58.4331 42.0157 179.1321 26 Q 4.2460 8.0687 117.4947 58.6691 28.5429 178.5533 27 F 4.4152 8.4496 122.0567 61.4614 39.4328 177.3574 28 K 3.9513 8.3687 119.7861 58.8158 31.7449 179.2219 29 E 3.9192 8.2538 118.7510 59.2910 29.5088 179.1660 30 A 4.0199 8.1166 120.8121 55.1912 18.4446 179.7753 31 I 3.5187 7.7939 118.3318 64.4582 37.0523 178.0967 32 N 4.2167 8.3720 118.3145 56.5932 38.4909 176.8119 33 K 3.8617 7.8741 119.9263 59.2447 32.3042 178.3376 34 A 4.2400 7.5817 120.4105 53.9494 18.5428 177.5683 35 N 4.5109 7.6061 110.2953 51.2783 38.5190 175.6056 36 G 3.8077 8.2448 107.2306 45.7076 0.0000 173.8732 37 I 3.8248 7.6552 121.6269 59.8794 37.6580 174.3768 38 P 4.2745 0.0000 0.0000 62.4253 32.1801 177.2813 39 V 3.4459 8.6303 121.5315 66.1366 31.7057 178.1690 40 A 4.0295 8.0086 121.6449 54.6709 18.4560 178.0087 41 N 5.2426 8.0734 111.2427 52.7266 38.9795 174.1579 42 Q 4.5481 7.9188 119.7664 54.7280 30.4101 174.5514 43 R 4.6482 8.8082 125.5621 54.6445 32.0974 174.6044 44 L 5.2706 8.4284 126.0182 53.1297 44.7647 175.4252 45 I 5.1402 8.8687 123.2544 59.7725 41.1111 173.8777 46 Y 4.8747 8.7418 127.0680 56.5073 42.5210 174.8960 47 S 3.4662 8.9569 119.6115 59.2762 60.9371 172.9008 48 G 3.9452 8.3690 104.0848 45.2004 0.0000 173.8215 49 K 4.6471 7.7847 119.2980 54.0145 34.7155 175.4660 50 I 4.3884 8.2236 124.0725 61.2914 37.6615 175.7491 51 L 3.9307 8.6936 128.1234 54.4050 42.4902 176.5276 52 K 4.6094 9.1453 123.0785 54.8065 33.9213 177.7266 53 D 4.4306 9.0006 124.0575 57.0281 40.9995 177.4966 54 D 4.8347 8.0810 115.8043 53.0986 40.0422 175.9231 55 Q 4.5830 8.0292 119.8702 54.6847 30.7224 175.2710 56 T 4.7928 7.3311 110.5405 60.6851 70.6352 175.9091 57 V 3.6962 8.5030 122.0903 66.3249 31.3138 177.9087 58 E 3.9004 8.2665 119.1918 59.2483 29.1835 178.8819 59 S 3.9234 7.6953 113.2928 60.7752 61.6930 175.0700 60 Y 4.3950 7.6907 118.5499 57.2945 37.7322 175.5174 61 H 4.2464 8.0867 116.2725 56.6782 26.8350 174.9068 62 I 3.4841 7.0108 119.0515 61.3680 37.3692 176.0854 63 Q 4.4692 8.0331 123.6593 53.4273 31.0269 174.4034 64 D 4.4690 8.3125 119.1935 56.1046 41.3527 176.7873 65 G 3.9953 9.3053 114.9190 45.7718 0.0000 172.8463 66 H 4.9570 8.1802 117.9214 55.3259 30.6154 174.0403 67 S 5.4385 8.7141 113.2857 56.7878 65.6846 173.6691 68 V 4.6819 8.9042 121.6114 61.5603 34.5752 174.1066 69 H 5.1133 9.1784 124.9597 55.2273 30.2535 173.8488 70 L 5.1416 8.9735 125.0945 53.2246 44.3782 175.5625 71 V 4.4511 8.7088 125.9876 60.7516 34.2640 174.6027 72 K 4.7529 8.8003 128.3031 56.5627 32.6419 176.5178 73 S 4.7676 9.1303 118.9949 56.4687 67.0339 173.6661 74 Q 4.3051 8.5786 119.7694 55.1754 29.2552 174.8694 75 P 4.8125 0.0000 0.0000 62.4366 31.3416 176.4081 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 L 8.18 4.32 0.00 1.65 1.66 0.92 0.75 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 0 D 8.53 4.27 0.00 2.74 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 1 M 8.48 4.44 0.00 1.98 1.96 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.50 0.00 2 S 8.11 4.85 0.00 3.80 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 3 L 8.90 4.83 0.00 1.54 1.41 0.82 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 4 N 9.56 5.32 0.00 2.80 2.83 0.00 0.00 6.84 8.15 0.00 0.00 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 I 8.68 5.03 2.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.53 1.12 0.00 0.00 6 H 9.21 5.12 0.00 3.20 3.27 0.00 5.77 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 I 9.15 5.08 2.27 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 1.38 1.07 1.07 0.00 0.00 8 K 9.10 4.94 0.00 1.68 1.70 0.00 1.64 0.00 0.00 1.55 0.00 0.00 2.77 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.33 1.35 7.81 9 S 8.95 4.58 0.00 4.18 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 10 G 9.03 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.90 4.18 0.00 2.08 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.88 0.00 0.00 0.00 0.00 0.00 2.25 1.94 0.00 12 D 7.82 4.39 0.00 2.44 1.54 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 0.00 13 K 7.17 4.64 0.00 1.50 1.40 0.00 1.70 0.00 0.00 1.64 0.00 0.00 2.86 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.30 1.60 7.81 14 W 9.29 5.10 0.00 3.35 2.93 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 0.00 0.00 0.00 15 E 8.93 5.20 0.00 1.98 1.82 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 2.11 2.12 0.00 16 V 8.92 4.74 2.18 0.00 0.00 0.00 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 1.23 0.00 0.00 17 N 8.57 5.42 0.00 2.59 2.67 0.00 0.00 6.16 7.68 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 18 V 8.76 4.57 1.92 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 0.96 0.00 0.00 1.07 0.00 0.00 19 A 8.47 4.51 1.27 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 0.00 0.00 20 P 0.00 4.10 0.00 2.14 2.06 0.00 3.55 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 2.07 2.02 0.00 21 E 7.96 4.19 0.00 2.05 2.04 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 2.25 2.25 0.00 22 S 7.79 4.24 0.00 4.01 3.84 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 0.00 0.00 0.00 0.00 23 T 8.26 4.57 4.51 0.00 0.00 0.00 0.00 0.00 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 24 V 8.71 3.81 2.34 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 1.13 0.00 0.00 1.22 0.00 0.00 25 L 7.85 3.95 0.00 1.82 1.67 0.92 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 26 Q 8.07 4.25 0.00 2.37 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.58 0.00 0.00 0.00 0.00 0.00 2.40 2.53 0.00 27 F 8.45 4.42 0.00 3.05 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 28 K 8.37 3.95 0.00 1.92 1.74 0.00 1.80 0.00 0.00 1.68 0.00 0.00 2.95 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.39 7.81 29 E 8.25 3.92 0.00 2.21 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 2.31 2.45 0.00 30 A 8.12 4.02 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 31 I 7.79 3.52 1.88 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.69 0.68 0.00 0.00 32 N 8.37 4.22 0.00 2.70 2.90 0.00 0.00 6.89 6.97 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 33 K 7.87 3.86 0.00 1.78 1.96 0.00 1.84 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.44 1.44 7.81 34 A 7.58 4.24 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.61 4.51 0.00 1.69 1.42 0.00 0.00 7.04 6.40 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 36 G 8.24 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 0.00 0.00 0.00 0.00 37 I 7.66 3.82 1.72 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.33 0.80 0.00 0.00 38 P 0.00 4.27 0.00 2.13 1.93 0.00 3.56 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 2.07 2.03 0.00 39 V 8.63 3.45 2.04 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 0.94 0.00 0.00 0.88 0.00 0.00 40 A 8.01 4.03 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 41 N 8.07 5.24 0.00 2.85 2.81 0.00 0.00 7.05 7.85 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 42 Q 7.92 4.55 0.00 2.03 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.78 0.00 0.00 0.00 0.00 0.00 2.18 2.41 0.00 43 R 8.81 4.65 0.00 1.86 1.93 0.00 3.06 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 44 L 8.43 5.27 0.00 1.57 1.50 0.50 0.57 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 45 I 8.87 5.14 1.93 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 1.12 0.60 0.97 0.00 0.00 46 Y 8.74 4.87 0.00 3.03 2.69 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 47 S 8.96 3.47 0.00 3.40 3.78 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 48 G 8.37 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 49 K 7.78 4.65 0.00 1.99 1.77 0.00 1.90 0.00 0.00 1.77 0.00 0.00 3.03 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.61 7.81 50 I 8.22 4.39 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 1.34 0.47 0.91 0.00 0.00 51 L 8.69 3.93 0.00 1.42 1.39 0.94 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 52 K 9.15 4.61 0.00 1.86 1.79 0.00 1.74 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.45 1.53 7.81 53 D 9.00 4.43 0.00 2.73 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 54 D 8.08 4.83 0.00 2.79 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 55 Q 8.03 4.58 0.00 2.46 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.87 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 56 T 7.33 4.79 4.45 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 1.26 0.00 0.00 57 V 8.50 3.70 2.02 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 0.59 0.00 0.00 0.52 0.00 0.00 58 E 8.27 3.90 0.00 2.05 1.87 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 2.27 2.29 0.00 59 S 7.70 3.92 0.00 3.81 3.80 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.69 4.39 0.00 3.16 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 61 H 8.09 4.25 0.00 3.44 3.49 0.00 5.85 0.00 0.00 0.00 0.00 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 I 7.01 3.48 1.54 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.27 0.59 0.00 0.00 63 Q 8.03 4.47 0.00 1.54 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 7.06 0.00 0.00 0.00 0.00 0.00 2.49 2.24 0.00 64 D 8.31 4.47 0.00 2.58 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 65 G 9.31 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 66 H 8.18 4.96 0.00 3.28 3.46 0.00 5.58 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 S 8.71 5.44 0.00 3.84 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 68 V 8.90 4.68 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 1.21 0.00 0.00 1.11 0.00 0.00 69 H 9.18 5.11 0.00 3.24 3.24 0.00 5.81 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 L 8.97 5.14 0.00 1.60 1.67 0.87 0.58 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 71 V 8.71 4.45 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 0.95 0.00 0.00 72 K 8.80 4.75 0.00 1.69 1.74 0.00 1.76 0.00 0.00 1.77 0.00 0.00 2.97 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.46 7.81 73 S 9.13 4.77 0.00 3.81 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 Q 8.58 4.31 0.00 2.06 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 7.11 0.00 0.00 0.00 0.00 0.00 2.36 2.32 0.00 75 P 0.00 4.81 0.00 2.03 1.95 0.00 3.75 0.00 0.00 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.14 0.00