NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5361 8.3049 120.3249 55.2600 32.3686 174.7915 2 K 4.2016 8.7816 125.0131 52.8757 34.3988 173.8123 3 R 3.4648 9.5366 126.9902 57.0464 30.3575 175.4714 4 L 4.1512 8.7918 128.4147 55.9290 41.7330 179.6280 5 G 3.8492 7.1794 104.4298 44.7165 0.0000 171.1728 6 K 4.4632 7.8903 119.3683 55.8984 32.8623 177.1512 7 V 3.7954 8.7044 123.7756 63.1357 31.6926 176.4166 8 L 4.1783 8.9412 129.9309 57.5511 42.1058 177.0974 9 H 4.6508 7.7288 111.2571 55.5644 31.5955 171.8556 10 Y 5.1511 8.3961 119.6942 55.9999 40.0560 174.3635 11 A 4.4694 8.6978 130.7365 50.8654 19.9312 178.1329 12 K 3.8531 8.5875 120.7309 59.8493 32.1700 178.3341 13 Q 4.0036 7.8659 114.0807 56.4425 29.0829 175.3766 14 G 3.4036 8.9211 105.5358 45.8797 0.0000 174.1508 15 F 5.1866 6.6836 115.7183 55.9853 44.3056 175.7335 16 L 4.9130 9.1699 124.2532 54.8138 43.0354 175.9276 17 I 5.0339 8.5946 123.9727 59.5766 40.0305 174.6423 18 V 4.7385 8.5095 127.0769 60.9635 34.3028 174.2597 19 R 4.4611 8.4277 127.5009 55.8839 31.4942 174.8734 20 T 4.6101 8.7961 119.4594 60.6846 71.6572 173.4436 21 N 4.9457 8.6887 117.8895 51.7628 37.5572 173.4164 22 W 4.9847 7.4989 115.6020 56.3703 31.1331 173.9511 23 V 3.8934 8.2747 118.1478 60.1488 30.8938 173.3051 24 P 4.4604 0.0000 0.0000 62.5224 31.9164 176.8575 25 S 4.5486 8.9802 117.3625 57.1758 63.9574 173.8490 26 L 3.9715 8.1221 124.4810 56.8458 42.1576 176.8925 27 N 4.6234 9.2272 122.6063 53.2561 36.9490 174.2793 28 D 4.6943 7.6932 119.2966 54.4792 42.3900 175.9381 29 R 4.5597 8.5145 118.3408 55.7480 31.4986 175.1661 30 V 4.9789 8.5771 121.2506 61.3847 34.5026 174.6963 31 V 5.7097 9.1710 119.6521 58.6873 36.6155 174.8880 32 D 5.2220 8.4483 122.2118 52.0122 41.7949 177.1535 33 K 3.9731 8.8968 116.8961 60.2301 32.5777 178.0372 34 R 4.0645 7.9606 115.3588 56.5186 30.1345 176.5151 35 L 3.9587 8.2345 119.3712 54.9842 41.6319 173.6778 36 Q 4.4896 8.6420 116.4392 54.3074 29.8694 175.1356 37 F 4.5612 8.8423 123.6039 58.7522 40.0514 174.9006 38 V 4.2303 10.2502 126.8698 61.6131 34.0661 175.4085 39 G 4.2849 7.2766 104.9520 45.8267 0.0000 170.2973 40 I 5.2431 7.5886 112.2991 58.7426 41.4856 175.2157 41 V 4.1040 8.6070 125.1080 63.5786 31.6851 176.2533 42 K 4.6381 9.3365 126.5453 56.5729 34.7598 175.8810 43 D 4.7357 7.7644 118.2047 52.9008 44.6833 173.9660 44 V 4.9785 8.1324 124.2879 61.2931 34.6718 174.0802 45 F 4.5713 8.7157 120.7020 57.2836 41.6799 173.8100 46 G 3.8440 8.9968 105.4712 43.6478 0.0000 170.7343 47 P 4.2724 0.0000 0.0000 62.8491 31.8044 177.5965 48 V 3.6137 8.6180 116.8592 64.5757 31.6237 178.0081 49 K 4.1264 7.9363 117.2486 59.2645 32.4652 177.0973 50 M 5.5010 7.3636 117.4507 53.1268 31.6372 172.9546 51 P 4.4544 0.0000 0.0000 62.3755 33.6680 176.2231 52 Y 4.4024 8.4653 120.4450 57.4258 39.5657 174.7623 53 V 4.7808 8.9005 121.8871 60.9697 35.3573 173.9262 54 A 5.2045 9.1264 129.4753 50.3916 21.2732 175.1937 55 I 4.9644 8.8796 124.2206 59.5171 40.2973 175.0471 56 K 4.3708 9.2599 129.4270 55.2265 33.1241 174.0588 57 P 4.8847 0.0000 0.0000 61.8461 31.8715 176.4412 58 K 4.4416 8.4392 126.3006 56.3917 32.5298 177.1057 59 V 4.4682 7.3296 116.7274 59.3418 33.9792 174.7892 60 S 3.9410 8.4719 115.5502 60.9766 62.8096 173.7851 61 N 4.7814 7.7566 123.8066 50.2896 40.5019 172.4161 62 P 4.6055 0.0000 0.0000 64.6661 31.9532 178.0078 63 E 3.9564 7.3141 115.8118 58.0480 29.3523 177.4149 64 I 4.1544 7.4203 110.9890 60.9508 38.3369 175.5600 65 Y 4.4471 8.2148 119.0822 58.0344 38.5903 176.1286 66 V 4.0845 7.6222 114.0385 62.8456 32.1180 176.1875 67 G 4.0503 8.9080 112.5950 45.1548 0.0000 173.3480 68 E 4.4002 8.0805 121.1191 55.5039 31.2218 175.5966 69 V 4.3822 8.4316 126.3971 62.5887 32.4215 175.1127 70 L 5.1174 8.6469 127.5963 53.4721 44.8201 175.0081 71 Y 5.2314 8.9651 117.7359 56.4059 42.3519 174.9736 72 V 4.5965 9.0729 122.6926 62.1700 33.8218 174.4917 73 D 4.8859 8.4466 125.7195 52.2255 41.6482 175.2661 74 E 4.0059 8.9699 123.4512 58.3101 30.0963 177.9056 75 R 4.1433 7.5127 121.3647 56.9620 31.0755 174.9449 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 4.54 0.00 1.95 2.08 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.45 0.00 2 K 8.78 4.20 0.00 1.74 1.10 0.00 1.27 0.00 0.00 1.45 0.00 0.00 2.57 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.23 1.61 7.81 3 R 9.54 3.46 0.00 1.87 1.90 0.00 3.26 0.00 0.00 3.22 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.32 0.00 4 L 8.79 4.15 0.00 1.64 1.53 0.38 0.64 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 5 G 7.18 3.85 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 0.00 0.00 0.00 6 K 7.89 4.46 0.00 1.75 1.76 0.00 1.76 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.58 1.42 7.81 7 V 8.70 3.80 2.36 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 1.04 0.00 0.00 1.05 0.00 0.00 8 L 8.94 4.18 0.00 1.53 1.72 1.04 1.27 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 9 H 7.73 4.65 0.00 3.19 3.43 0.00 5.44 0.00 0.00 0.00 0.00 6.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 Y 8.40 5.15 0.00 3.04 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 11 A 8.70 4.47 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 12 K 8.59 3.85 0.00 1.67 1.85 0.00 1.57 0.00 0.00 1.67 0.00 0.00 3.11 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.51 7.81 13 Q 7.87 4.00 0.00 2.16 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.34 0.00 0.00 0.00 0.00 0.00 2.39 2.40 0.00 14 G 8.92 3.40 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 0.00 15 F 6.68 5.19 0.00 3.01 2.88 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 0.00 0.00 0.00 16 L 9.17 4.91 0.00 1.76 1.71 0.94 0.86 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 17 I 8.59 5.03 1.74 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.29 1.04 0.00 0.00 18 V 8.51 4.74 1.98 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 0.73 0.00 0.00 0.91 0.00 0.00 19 R 8.43 4.46 0.00 1.61 1.62 0.00 2.21 0.00 0.00 2.25 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.29 0.00 20 T 8.80 4.61 4.06 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 0.00 0.00 0.92 0.00 0.00 21 N 8.69 4.95 0.00 2.87 2.84 0.00 0.00 5.72 8.88 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 22 W 7.50 4.98 0.00 3.47 3.17 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 0.00 0.00 0.00 0.00 23 V 8.27 3.89 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 0.81 0.00 0.00 0.93 0.00 0.00 24 P 0.00 4.46 0.00 1.90 1.78 0.00 3.34 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.08 0.00 25 S 8.98 4.55 0.00 4.06 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 26 L 8.12 3.97 0.00 1.59 1.60 1.01 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 27 N 9.23 4.62 0.00 2.93 3.08 0.00 0.00 7.06 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 28 D 7.69 4.69 0.00 2.58 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.51 4.56 0.00 1.43 1.87 0.00 2.69 0.00 0.00 3.25 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.45 0.00 30 V 8.58 4.98 2.24 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 1.12 0.00 0.00 0.96 0.00 0.00 31 V 9.17 5.71 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 0.41 0.00 0.00 1.05 0.00 0.00 32 D 8.45 5.22 0.00 2.97 3.06 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 0.00 0.00 0.00 33 K 8.90 3.97 0.00 1.92 2.19 0.00 1.51 0.00 0.00 1.76 0.00 0.00 3.14 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.53 1.65 7.81 34 R 7.96 4.06 0.00 1.88 2.04 0.00 3.24 0.00 0.00 3.17 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.64 0.00 35 L 8.23 3.96 0.00 1.69 1.95 0.83 0.57 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 36 Q 8.64 4.49 0.00 2.41 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.76 0.00 0.00 0.00 0.00 0.00 2.40 2.35 0.00 37 F 8.84 4.56 0.00 2.99 2.84 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 38 V 10.25 4.23 1.98 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 0.23 0.00 0.00 0.76 0.00 0.00 39 G 7.28 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 40 I 7.59 5.24 1.97 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 1.28 1.13 0.00 0.00 41 V 8.61 4.10 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 1.01 0.00 0.00 0.90 0.00 0.00 42 K 9.34 4.64 0.00 1.67 1.87 0.00 1.87 0.00 0.00 1.73 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.72 1.74 7.81 43 D 7.76 4.74 0.00 2.49 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 V 8.13 4.98 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 0.76 0.00 0.00 0.90 0.00 0.00 45 F 8.72 4.57 0.00 3.12 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 46 G 9.00 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 0.00 0.00 0.00 47 P 0.00 4.27 0.00 2.12 1.99 0.00 3.56 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.13 0.00 48 V 8.62 3.61 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 0.70 0.00 0.00 0.93 0.00 0.00 49 K 7.94 4.13 0.00 1.72 1.86 0.00 1.71 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.42 7.81 50 M 7.36 5.50 0.00 1.85 1.82 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.15 0.00 51 P 0.00 4.45 0.00 1.84 1.76 0.00 3.56 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 2.14 2.13 0.00 52 Y 8.47 4.40 0.00 1.43 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 0.00 0.00 0.00 0.00 53 V 8.90 4.78 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 0.89 0.00 0.00 0.62 0.00 0.00 54 A 9.13 5.20 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.88 4.96 1.98 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.73 1.00 0.00 0.00 56 K 9.26 4.37 0.00 2.09 1.80 0.00 1.19 0.00 0.00 1.38 0.00 0.00 2.86 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.44 1.44 7.81 57 P 0.00 4.88 0.00 1.97 1.99 0.00 3.69 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.31 0.00 58 K 8.44 4.44 0.00 1.48 1.35 0.00 1.47 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.25 1.22 7.81 59 V 7.33 4.47 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 0.88 0.00 0.00 1.03 0.00 0.00 60 S 8.47 3.94 0.00 3.98 3.99 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 61 N 7.76 4.78 0.00 2.61 2.67 0.00 0.00 6.97 7.69 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 62 P 0.00 4.61 0.00 1.40 1.92 0.00 3.29 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 1.64 1.96 0.00 63 E 7.31 3.96 0.00 2.00 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 1.89 2.47 0.00 64 I 7.42 4.15 1.69 0.00 0.00 0.61 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 -0.06 0.81 0.00 0.00 65 Y 8.21 4.45 0.00 3.15 3.02 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 0.00 0.00 0.00 0.00 66 V 7.62 4.08 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 0.79 0.00 0.00 1.04 0.00 0.00 67 G 8.91 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.08 4.40 0.00 2.37 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 2.52 2.43 0.00 69 V 8.43 4.38 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 0.50 0.00 0.00 0.94 0.00 0.00 70 L 8.65 5.12 0.00 1.64 1.53 0.98 0.47 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 71 Y 8.97 5.23 0.00 2.93 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 72 V 9.07 4.60 2.48 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 1.11 0.00 0.00 1.02 0.00 0.00 73 D 8.45 4.89 0.00 2.69 2.48 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 0.00 0.00 0.00 0.00 74 E 8.97 4.01 0.00 1.97 1.97 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 2.31 2.44 0.00 75 R 7.51 4.14 0.00 1.73 1.74 0.00 3.23 0.00 0.00 3.25 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00