NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 V 4.0110 8.0544 120.3930 62.6209 31.9049 174.2059 10 N 4.4923 8.3775 126.8266 51.9409 39.7477 170.9306 11 V 3.7756 8.3276 119.3498 64.0377 32.6723 176.4285 12 Q 4.6264 8.0446 114.2409 55.7177 29.1062 176.1800 13 R 4.5731 8.2583 119.3845 53.2202 30.6130 174.0500 14 P 4.2843 0.0000 0.0000 65.1270 31.6405 177.6504 15 L 4.0615 7.9175 117.0431 57.1858 41.4583 178.7388 16 D 4.4952 8.2399 118.9015 56.8115 40.4326 178.3018 17 A 3.9566 7.8382 120.8636 54.7440 18.4748 179.3846 18 L 3.9318 7.6675 118.0783 57.6290 41.4438 179.5220 19 G 3.9355 8.0665 105.2116 48.2517 0.0000 175.2511 20 N 4.4654 8.3497 117.6291 55.2840 38.8135 176.6006 21 S 4.5881 7.9882 115.1146 57.1396 63.4891 173.9966 22 L 4.2753 7.1330 122.8716 56.3903 41.8236 176.7509 23 N 4.3614 9.5345 118.8974 54.0628 36.8607 174.0278 24 S 4.9421 7.7731 113.6861 55.7526 66.9586 171.8891 25 P 4.9630 0.0000 0.0000 63.0678 32.0148 176.1396 26 V 4.7806 9.1545 116.1881 59.7982 36.9044 174.1878 27 I 4.9695 8.7913 122.7959 59.7076 40.0202 174.8327 28 I 4.8155 9.0452 128.1135 59.4117 39.8607 174.3256 29 K 4.4743 8.4994 129.3479 54.7795 33.7858 175.3628 30 L 5.1566 8.7044 127.0848 52.4018 45.0544 176.3365 31 K 4.1874 8.6134 120.9033 58.0457 32.1081 178.2198 32 G 3.8328 8.7494 109.6790 45.2165 0.0000 174.5263 33 D 4.7578 8.0534 117.8730 54.1355 39.3117 174.2244 34 R 4.0774 7.3552 120.7140 56.1801 31.3750 174.7858 35 E 5.1272 8.4212 126.2345 54.3679 32.9676 174.4214 36 F 5.3038 9.2504 124.4403 55.7318 42.9990 174.2953 37 R 5.0589 8.8116 120.9536 54.7346 34.0032 175.2514 38 G 4.3862 8.2394 108.1446 46.4040 0.0000 171.2695 39 V 4.7368 7.9503 120.3025 61.2703 33.2549 175.6009 40 L 4.3977 8.7674 130.9534 55.3371 42.3138 176.9470 41 K 4.4011 9.2143 126.1981 57.7620 34.3440 176.4979 42 S 4.7951 7.7707 112.1163 57.5126 65.9024 172.8620 43 F 5.9114 8.1320 117.6896 57.5137 40.5954 171.8239 44 D 4.8346 8.5300 118.0895 51.0174 42.5071 176.0727 45 L 4.1870 8.5035 118.5060 59.1463 40.2107 177.8664 46 H 4.4069 8.1477 114.5695 56.3658 29.1991 175.9812 47 M 3.4162 8.9778 119.1057 55.8886 30.1056 175.9579 48 N 5.0083 8.3047 117.4350 53.6408 39.8265 174.1452 49 L 5.1932 8.8569 121.7396 54.5665 44.9813 174.5084 50 V 4.8394 9.0669 119.8158 61.1797 34.1820 174.3172 51 L 5.3116 8.7854 127.1357 53.1805 44.9047 175.1303 52 N 5.3167 9.0728 118.9744 51.7223 41.8195 174.3015 53 D 4.4240 8.6940 119.2042 55.4456 39.2490 174.1279 54 A 4.6722 7.9045 119.6067 52.0493 20.4833 177.8288 55 E 5.0418 9.2092 118.5482 54.6599 34.0044 174.3964 56 E 4.2293 9.4656 125.2079 54.6069 31.7012 174.5998 57 L 5.1934 8.8002 125.7998 53.0120 45.7501 175.9846 58 E 4.4590 8.2623 120.5833 55.4215 32.3116 175.1749 59 D 4.1926 9.0602 125.3083 56.4808 37.6273 173.8801 60 G 4.1844 7.9506 102.1628 45.9310 0.0000 170.3974 61 E 4.5431 7.9909 119.1820 53.6449 31.5437 175.6560 62 V 3.9410 8.5172 123.5607 64.1563 31.6765 175.2870 63 T 4.4632 8.8956 117.8555 62.4417 70.4903 174.8770 64 R 4.6326 7.6377 121.0315 55.2389 33.6131 173.4176 65 R 5.0070 8.6465 124.4355 54.4853 32.6803 175.3699 66 L 4.7857 8.9922 122.6481 53.0405 45.7580 177.9138 67 G 3.7716 8.8723 109.5343 49.3107 0.0000 173.6388 68 T 5.3743 7.6893 115.1675 62.2436 72.8406 174.0200 69 V 4.4077 8.7509 124.4655 60.3363 35.3200 172.9407 70 L 4.9164 8.4964 126.3527 53.7769 43.2447 175.1559 71 I 4.2925 8.3050 128.2386 59.5747 39.1834 175.8928 72 R 4.5358 8.5065 126.3268 55.7080 30.8545 177.9633 73 G 3.8978 9.6243 111.9748 47.5208 0.0000 175.1576 74 D 4.2950 8.1288 118.2484 56.6502 41.3675 176.3291 75 N 4.7318 7.8999 114.9165 53.1320 39.1786 174.6643 76 I 4.3370 7.5937 120.7051 61.1582 37.9849 175.5404 77 V 4.1954 8.7645 126.3346 64.7135 31.8797 175.2973 78 Y 5.0944 7.2804 116.5851 55.4983 41.8459 173.0332 79 I 5.0399 8.5213 120.2170 59.6756 40.7289 175.1035 80 S 4.6000 9.5882 121.2368 55.8379 65.2371 172.1615 81 P 4.4601 0.0000 0.0000 62.9617 31.4167 175.9848 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 9 V 8.05 4.01 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 0.94 0.00 0.00 0.92 0.00 0.00 10 N 8.38 4.49 0.00 2.93 2.67 0.00 0.00 7.08 6.83 0.00 0.00 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 V 8.33 3.78 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 0.78 0.00 0.00 0.93 0.00 0.00 12 Q 8.04 4.63 0.00 2.12 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.19 0.00 0.00 0.00 0.00 0.00 2.22 2.34 0.00 13 R 8.26 4.57 0.00 1.95 1.90 0.00 3.14 0.00 0.00 3.32 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 14 P 0.00 4.28 0.00 2.15 2.09 0.00 3.61 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 15 L 7.92 4.06 0.00 1.75 1.85 1.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.24 4.50 0.00 2.82 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.84 3.96 1.25 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 0.00 0.00 18 L 7.67 3.93 0.00 0.64 0.20 0.34 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 19 G 8.07 3.94 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 0.00 0.00 0.00 20 N 8.35 4.47 0.00 2.86 2.90 0.00 0.00 7.03 8.36 0.00 0.00 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 S 7.99 4.59 0.00 4.03 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 22 L 7.13 4.28 0.00 1.65 1.68 1.00 1.36 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 23 N 9.53 4.36 0.00 2.86 2.95 0.00 0.00 6.79 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 24 S 7.77 4.94 0.00 3.95 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 25 P 0.00 4.96 0.00 1.95 2.00 0.00 3.63 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 2.04 2.13 0.00 26 V 9.15 4.78 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.98 0.00 0.00 27 I 8.79 4.97 1.99 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 1.27 0.76 0.99 0.00 0.00 28 I 9.05 4.82 1.96 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 1.16 1.13 0.89 0.00 0.00 29 K 8.50 4.47 0.00 0.79 0.74 0.00 1.50 0.00 0.00 1.46 0.00 0.00 2.92 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.92 1.15 7.81 30 L 8.70 5.16 0.00 1.74 1.55 1.09 0.65 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 31 K 8.61 4.19 0.00 1.72 1.75 0.00 1.73 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.52 7.81 32 G 8.75 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.05 4.76 0.00 2.87 2.85 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 0.00 0.00 0.00 34 R 7.36 4.08 0.00 1.73 1.81 0.00 3.26 0.00 0.00 3.68 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.47 0.00 35 E 8.42 5.13 0.00 1.91 1.74 0.00 0.00 0.00 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 2.20 0.00 36 F 9.25 5.30 0.00 2.94 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 37 R 8.81 5.06 0.00 1.73 1.80 0.00 3.17 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.55 0.00 38 G 8.24 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.95 4.74 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.95 0.00 0.00 40 L 8.77 4.40 0.00 1.86 1.72 1.05 0.31 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 K 9.21 4.40 0.00 1.76 1.83 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.87 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.40 1.51 7.81 42 S 7.77 4.80 0.00 3.85 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 43 F 8.13 5.91 0.00 3.07 2.96 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 44 D 8.53 4.83 0.00 2.84 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 45 L 8.50 4.19 0.00 1.77 1.84 0.86 0.40 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 46 H 8.15 4.41 0.00 3.38 3.37 0.00 5.72 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 M 8.98 3.42 0.00 2.21 2.21 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.49 0.00 48 N 8.30 5.01 0.00 3.02 2.76 0.00 0.00 6.53 6.17 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 49 L 8.86 5.19 0.00 1.91 1.81 0.90 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 50 V 9.07 4.84 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.93 0.00 0.00 51 L 8.79 5.31 0.00 1.61 1.54 0.95 0.37 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 52 N 9.07 5.32 0.00 2.60 2.70 0.00 0.00 7.25 7.62 0.00 0.00 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 D 8.69 4.42 0.00 2.75 2.72 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 54 A 7.90 4.67 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 55 E 9.21 5.04 0.00 1.88 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 2.23 2.25 0.00 56 E 9.47 4.23 0.00 1.49 1.59 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 1.82 1.47 0.00 57 L 8.80 5.19 0.00 1.58 1.40 0.85 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.26 4.46 0.00 1.87 1.79 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 2.17 2.16 0.00 59 D 9.06 4.19 0.00 2.82 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.95 4.18 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 E 7.99 4.54 0.00 1.94 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 2.20 2.33 0.00 62 V 8.52 3.94 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 0.80 0.00 0.00 0.99 0.00 0.00 63 T 8.90 4.46 4.20 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 0.00 0.00 1.22 0.00 0.00 64 R 7.64 4.63 0.00 1.87 1.75 0.00 3.17 0.00 0.00 3.42 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 65 R 8.65 5.01 0.00 1.72 1.82 0.00 3.21 0.00 0.00 3.23 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.63 0.00 66 L 8.99 4.79 0.00 1.58 1.52 1.04 1.12 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 67 G 8.87 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.69 5.37 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 1.20 0.00 0.00 69 V 8.75 4.41 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 0.53 0.00 0.00 0.76 0.00 0.00 70 L 8.50 4.92 0.00 1.62 1.58 0.97 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 71 I 8.30 4.29 1.76 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 0.73 0.48 0.80 0.00 0.00 72 R 8.51 4.54 0.00 1.84 1.83 0.00 3.11 0.00 0.00 3.32 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.60 0.00 73 G 9.62 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 74 D 8.13 4.29 0.00 2.62 2.72 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 75 N 7.90 4.73 0.00 2.80 2.82 0.00 0.00 6.86 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 I 7.59 4.34 1.97 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.45 0.92 0.00 0.00 77 V 8.76 4.20 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 0.87 0.00 0.00 0.91 0.00 0.00 78 Y 7.28 5.09 0.00 2.99 2.99 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 0.00 0.00 0.00 79 I 8.52 5.04 1.88 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.69 0.91 0.00 0.00 80 S 9.59 4.60 0.00 3.89 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 P 0.00 4.46 0.00 2.21 2.00 0.00 3.85 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 1.95 1.93 0.00