NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3934 8.3044 120.3489 55.5569 32.6649 172.9114 2 L 4.1417 8.1235 130.1883 51.7948 49.8100 172.5046 3 S 3.6428 8.8305 123.9697 59.1705 60.5777 171.5707 4 E 4.4035 8.5965 124.5291 55.9533 31.1702 175.4711 5 Q 4.8331 8.3563 118.2899 54.4189 32.2515 175.3827 6 K 4.5893 9.1505 121.0275 54.8146 37.3491 175.2867 7 E 5.0356 8.5966 121.6639 54.7353 30.9278 176.1366 8 I 4.3474 8.5348 119.0057 60.2046 39.9795 174.6468 9 A 5.1120 8.2864 123.3642 50.6181 21.8900 175.1052 10 M 4.7743 8.9444 118.1889 54.4457 35.5642 173.9552 11 Q 4.8283 8.9224 118.5506 55.1409 31.0604 175.3674 12 V 5.0337 8.1079 112.7029 60.3285 35.2632 174.9596 13 S 4.2627 9.2299 117.5523 58.0165 68.0075 173.0424 14 G 3.9064 8.6501 110.6647 45.9338 0.0000 172.6638 15 M 4.5090 7.2310 117.6130 54.1873 34.5330 176.0498 16 T 4.1584 8.3375 110.4104 63.4114 70.1432 174.3699 17 C 4.6448 7.4258 115.4215 55.9078 32.8782 173.8463 18 A 4.5717 8.3436 123.3102 51.3614 16.8788 176.6025 19 A 4.8010 7.6618 126.7715 52.8200 26.3000 178.9424 20 C 4.0793 8.4301 113.1370 62.8884 28.0312 175.8281 21 A 3.5176 7.7330 121.1713 55.2738 17.7441 179.6881 22 A 3.8403 8.0781 118.9474 55.5411 18.5796 180.0143 23 R 3.8787 7.9597 116.2791 59.1950 30.0940 178.9671 24 I 3.5343 7.7634 113.0264 64.2172 37.3437 178.0124 25 E 3.8749 7.5133 120.6227 58.6439 29.1204 179.7379 26 K 4.0673 8.2217 117.6352 59.2979 32.3483 179.3405 27 G 3.7382 8.4548 106.4710 47.7461 0.0000 175.4027 28 L 3.8754 8.2969 123.3858 57.6950 41.8561 178.6598 29 K 3.7534 8.1772 119.0386 59.7980 32.0576 177.7037 30 R 4.1246 7.8459 116.2845 56.8904 28.9791 176.1381 31 M 4.3869 7.7276 118.8175 54.2886 33.0564 173.9240 32 P 4.4898 0.0000 0.0000 63.7817 32.4236 176.6292 33 G 4.5486 8.9031 111.1905 46.6179 0.0000 174.8132 34 V 4.1708 6.9457 117.9678 63.2478 32.1517 175.3983 35 T 4.5842 8.5031 119.4899 64.5585 72.0347 173.1251 36 D 4.9889 8.6791 118.8284 52.9207 45.6451 174.0063 37 A 5.0069 8.3205 121.2378 50.8585 22.3804 176.0251 38 N 4.8029 9.3418 120.6346 51.5666 40.3108 174.0412 39 V 3.9971 8.4222 124.9624 60.4711 32.4381 176.8447 40 N 4.8000 8.3992 129.2551 52.5781 36.7047 175.9372 41 L 4.0234 7.8413 122.3346 57.3811 43.2695 177.9864 42 A 4.0621 8.1688 120.8854 55.0870 18.1667 177.6581 43 T 4.5827 7.4253 108.7900 62.3361 67.9344 172.9428 44 E 3.9105 8.4142 115.5557 57.4111 28.1425 174.7373 45 T 5.0657 7.9751 113.0735 61.6777 72.9530 173.5433 46 V 4.8725 8.8071 122.2301 60.0920 34.9970 174.2423 47 N 5.7532 9.1089 119.4488 50.4749 42.7166 173.5603 48 V 4.6090 8.3483 121.4075 61.3501 35.2627 173.9956 49 I 4.8665 9.0704 130.0566 60.1520 38.3462 174.1233 50 Y 5.3769 8.8721 125.2708 55.3991 42.6483 173.3935 51 D 5.1314 9.4638 119.9964 51.5140 42.1169 174.5506 52 P 5.0115 0.0000 0.0000 62.5003 31.5167 176.6121 53 A 4.3164 8.6615 124.0108 53.9120 19.5313 178.5182 54 E 4.3226 8.4678 114.8714 58.1791 30.6912 176.4214 55 T 4.4320 7.8242 108.3849 61.0418 70.9629 172.9127 56 G 4.2786 7.5436 109.5309 45.1749 0.0000 175.0607 57 T 4.0010 8.4362 109.6891 64.5265 69.0858 176.2402 58 A 3.8937 8.0922 122.8949 55.6386 18.2338 179.3698 59 A 4.1184 7.7879 117.7493 54.9129 18.5982 179.7462 60 I 3.5379 7.5138 117.9680 64.6558 37.3018 178.4355 61 Q 3.9667 8.4952 119.0129 58.9742 28.5793 178.3605 62 E 3.9263 8.1148 119.5580 59.6932 29.5894 179.8466 63 K 3.9416 8.3733 118.2424 59.4824 32.1566 179.1634 64 I 3.6896 8.2089 120.4656 64.7499 37.0109 177.9200 65 E 3.9782 8.1031 118.6812 59.6676 29.1615 179.5751 66 K 3.9212 7.6790 116.6194 59.6694 32.2278 179.1147 67 L 4.1909 8.4193 118.2423 55.5555 42.0128 177.0714 68 G 3.7928 8.9485 106.8057 46.2191 0.0000 171.5885 69 Y 4.7695 8.0137 118.2002 56.0951 43.2184 173.6951 70 H 5.0875 8.6268 119.8481 54.8684 33.4502 172.8288 71 V 4.7705 8.4293 118.2857 60.1431 33.9285 175.2461 72 V 4.3372 8.7424 121.7278 61.3629 34.9046 174.5698 73 I 4.8168 8.2267 127.3659 59.6874 36.5225 175.1674 74 E 4.2301 8.6145 121.6399 56.9186 30.1775 177.8914 75 G 3.7984 7.8923 107.8035 46.8867 0.0000 173.9654 76 R 4.1081 7.8545 123.4944 56.2988 30.1335 175.6762 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 4.39 0.00 1.99 2.04 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 2 L 8.12 4.14 0.00 1.68 1.46 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 3 S 8.83 3.64 0.00 4.01 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 4 E 8.60 4.40 0.00 1.91 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 2.30 2.27 0.00 5 Q 8.36 4.83 0.00 1.84 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.97 0.00 0.00 0.00 0.00 0.00 2.23 2.28 0.00 6 K 9.15 4.59 0.00 1.24 1.43 0.00 1.53 0.00 0.00 1.53 0.00 0.00 2.80 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.24 1.26 7.81 7 E 8.60 5.04 0.00 1.78 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 2.19 2.29 0.00 8 I 8.53 4.35 1.97 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.39 1.04 0.00 0.00 9 A 8.29 5.11 1.20 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 0.00 0.00 0.00 10 M 8.94 4.77 0.00 2.09 2.30 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 2.50 2.55 0.00 11 Q 8.92 4.83 0.00 2.18 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.95 0.00 0.00 0.00 0.00 0.00 2.34 2.68 0.00 12 V 8.11 5.03 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 0.98 0.00 0.00 1.06 0.00 0.00 13 S 9.23 4.26 0.00 3.69 3.66 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 14 G 8.65 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 0.00 0.00 0.00 15 M 7.23 4.51 0.00 1.44 1.98 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.56 0.00 16 T 8.34 4.16 4.26 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 1.22 0.00 0.00 17 C 7.43 4.64 0.00 3.10 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 18 A 8.34 4.57 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.66 4.80 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 C 8.43 4.08 0.00 3.12 3.08 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 0.00 0.00 0.00 21 A 7.73 3.52 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 22 A 8.08 3.84 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 23 R 7.96 3.88 0.00 2.00 1.97 0.00 3.19 0.00 0.00 3.58 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.74 0.00 24 I 7.76 3.53 1.63 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.70 0.61 0.00 0.00 25 E 7.51 3.87 0.00 2.24 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.36 0.00 26 K 8.22 4.07 0.00 1.73 1.85 0.00 1.57 0.00 0.00 1.74 0.00 0.00 3.11 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.48 7.81 27 G 8.45 3.74 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 0.00 0.00 0.00 28 L 8.30 3.88 0.00 1.68 1.84 0.83 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.18 3.75 0.00 1.84 2.01 0.00 1.85 0.00 0.00 1.69 0.00 0.00 3.19 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.56 7.81 30 R 7.85 4.12 0.00 1.89 1.95 0.00 3.46 0.00 0.00 3.21 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.80 0.00 31 M 7.73 4.39 0.00 2.11 2.12 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.48 0.00 32 P 0.00 4.49 0.00 2.29 2.05 0.00 3.83 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 33 G 8.90 4.55 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 0.00 34 V 6.95 4.17 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 0.76 0.00 0.00 0.87 0.00 0.00 35 T 8.50 4.58 4.37 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 1.26 0.00 0.00 36 D 8.68 4.99 0.00 2.66 2.45 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 37 A 8.32 5.01 1.21 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 0.00 0.00 38 N 9.34 4.80 0.00 2.73 2.91 0.00 0.00 6.75 7.29 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 39 V 8.42 4.00 2.26 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 0.77 0.00 0.00 0.96 0.00 0.00 40 N 8.40 4.80 0.00 2.89 2.86 0.00 0.00 6.41 6.11 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 41 L 7.84 4.02 0.00 1.70 1.67 0.97 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 42 A 8.17 4.06 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 43 T 7.43 4.58 4.25 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 1.29 0.00 0.00 44 E 8.41 3.91 0.00 2.10 2.01 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 2.28 2.27 0.00 45 T 7.98 5.07 4.25 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 1.28 0.00 0.00 46 V 8.81 4.87 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 0.96 0.00 0.00 0.99 0.00 0.00 47 N 9.11 5.75 0.00 2.85 2.72 0.00 0.00 6.58 7.92 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 48 V 8.35 4.61 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 0.96 0.00 0.00 0.92 0.00 0.00 49 I 9.07 4.87 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 1.31 0.86 0.92 0.00 0.00 50 Y 8.87 5.38 0.00 2.94 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 51 D 9.46 5.13 0.00 2.86 2.65 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 52 P 0.00 5.01 0.00 2.16 1.79 0.00 3.30 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.71 0.00 53 A 8.66 4.32 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 54 E 8.47 4.32 0.00 2.11 2.01 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 2.23 2.29 0.00 55 T 7.82 4.43 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 1.15 0.00 0.00 56 G 7.54 4.28 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 0.00 57 T 8.44 4.00 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 1.25 0.00 0.00 58 A 8.09 3.89 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 59 A 7.79 4.12 1.26 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 0.00 0.00 60 I 7.51 3.54 1.86 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.29 0.84 0.00 0.00 61 Q 8.50 3.97 0.00 2.24 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.71 0.00 0.00 0.00 0.00 0.00 2.40 2.48 0.00 62 E 8.11 3.93 0.00 2.27 2.01 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 2.33 2.37 0.00 63 K 8.37 3.94 0.00 1.96 1.82 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.59 7.81 64 I 8.21 3.69 2.17 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.01 1.03 0.00 0.00 65 E 8.10 3.98 0.00 2.19 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.51 0.00 66 K 7.68 3.92 0.00 1.95 1.89 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.64 7.81 67 L 8.42 4.19 0.00 1.78 1.71 0.88 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 68 G 8.95 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 0.00 0.00 0.00 69 Y 8.01 4.77 0.00 2.87 2.87 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 70 H 8.63 5.09 0.00 3.18 3.06 0.00 5.82 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 V 8.43 4.77 2.15 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 0.92 0.00 0.00 0.93 0.00 0.00 72 V 8.74 4.34 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 1.13 0.00 0.00 0.91 0.00 0.00 73 I 8.23 4.82 1.87 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 1.33 1.07 0.94 0.00 0.00 74 E 8.61 4.23 0.00 1.96 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 2.30 0.00 75 G 7.89 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 76 R 7.85 4.11 0.00 1.79 1.82 0.00 3.28 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00