NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 D 4.6002 8.3493 120.3148 53.1441 41.9771 176.0675 2 D 4.4498 7.6389 121.8516 51.7079 37.9183 173.0964 3 E 4.2826 8.0963 119.8303 57.3978 31.0523 178.6975 4 S 4.3735 7.4797 113.6969 59.2659 62.7699 174.5992 5 S 4.3901 7.7943 112.4655 58.3370 62.8500 173.5429 6 K 3.6860 8.0635 120.4635 56.5096 31.9726 174.2408 7 P 4.3098 0.0000 0.0000 62.9028 32.3797 175.1005 8 C 4.9781 7.9497 116.3378 55.4078 44.3686 173.1672 9 C 4.9855 8.3339 113.9824 57.3221 43.0608 172.0351 10 D 4.5781 7.8514 118.7791 54.0422 45.5245 175.6373 11 Q 4.4466 7.8134 127.3305 55.1153 29.9920 175.2199 12 C 5.0369 8.5539 121.2000 56.1122 36.4674 173.2425 13 A 4.7354 8.2755 120.6195 51.3004 22.6374 174.7602 14 C 5.3581 8.7272 117.4409 55.4929 38.3198 173.6360 15 T 4.6400 8.4807 118.6428 61.6525 70.7671 174.3376 16 K 4.1940 8.5564 124.0972 57.5515 32.3777 176.0567 17 S 4.4124 8.1362 121.2229 58.1463 66.3781 173.8580 18 N 4.6536 8.2914 120.3103 52.3008 39.1783 172.7270 19 P 4.5007 0.0000 0.0000 61.3434 32.2099 174.5820 20 P 4.4742 0.0000 0.0000 63.2590 32.0415 175.6016 21 Q 4.6179 8.3422 119.5740 55.0474 31.8265 174.4358 22 C 4.9610 8.4677 121.4360 55.9504 41.4221 172.6882 23 R 4.9293 8.5712 126.5922 54.9905 32.8669 173.6524 24 C 5.3337 8.2918 122.4433 54.9526 47.6013 172.4524 25 S 3.5580 8.3356 111.5184 59.2698 60.2196 172.9066 26 D 4.2491 7.2660 115.6513 56.8289 40.6552 177.4165 27 M 3.8184 7.3916 119.6746 53.6326 35.0303 175.3170 28 R 4.4456 7.8980 116.1653 54.1542 33.1549 175.0518 29 L 4.6442 8.3400 125.6005 54.7621 42.8322 176.1957 30 N 4.6238 7.6960 117.2935 52.4604 45.7800 176.2554 31 S 4.4912 8.0558 117.2430 58.6472 66.6940 174.4382 32 C 4.9107 8.2950 117.9591 56.1581 42.6949 172.3991 33 H 4.6214 8.3033 120.2607 56.1356 28.5443 174.3077 34 S 4.7603 8.6179 107.2392 58.2339 63.4627 174.5051 35 A 4.5391 7.8362 119.3097 52.7884 19.8474 177.6094 36 C 4.8854 8.0227 118.9998 56.5526 44.6969 173.7189 37 K 3.9806 9.1553 128.0950 58.6294 32.5106 178.4865 38 S 4.8081 7.8389 114.9318 57.1169 61.7007 173.7917 39 C 5.0631 7.9764 119.7368 55.1127 43.4490 173.3212 40 I 4.6863 8.5593 126.5319 60.1033 39.2008 173.9389 41 C 5.2910 8.6315 124.6634 55.2002 42.9663 172.9677 42 A 4.5150 9.2562 128.6035 50.2589 19.9702 176.1110 43 L 4.5101 8.4911 122.2696 56.1899 39.6522 177.0760 44 S 4.5654 7.8672 118.8624 57.7802 66.6944 172.4122 45 Y 4.5138 8.3513 119.6862 56.4796 40.5083 173.1684 46 P 4.0354 0.0000 0.0000 62.2026 31.9434 176.1845 47 A 4.2681 7.7641 123.3442 51.9320 19.4777 176.4808 48 Q 4.5556 8.4784 117.0844 54.6650 33.4834 173.7254 49 C 5.3580 8.7526 121.5960 55.9422 49.2399 172.2430 50 F 5.1041 9.4403 119.9606 56.2032 43.7895 173.0937 51 C 5.2132 8.8062 120.5257 55.3831 45.1811 174.0580 52 V 3.9791 8.3906 119.7746 61.4848 31.8379 176.6021 53 D 4.5424 8.1999 120.1090 54.7027 41.6027 175.3104 54 I 4.7318 7.9217 122.6373 59.8796 41.2302 174.4457 55 T 4.4741 8.5665 116.7572 60.6892 70.1530 173.9198 56 D 5.0441 7.0216 120.5850 53.5449 41.5554 177.0047 57 F 4.6149 6.6147 109.8602 55.9724 41.6352 171.4409 58 C 3.3575 7.5657 123.5075 56.4510 41.5946 171.4600 59 Y 4.5895 6.8649 123.6287 58.6328 38.1283 175.7779 60 E 4.6581 8.7504 118.7077 54.5765 31.1757 174.7974 61 P 4.4374 0.0000 0.0000 63.3973 32.2313 177.2552 62 C 4.6316 8.5607 122.9739 56.6256 45.0274 173.2459 63 K 3.7372 8.6608 109.8024 56.6016 28.6119 174.5041 64 P 4.5833 0.0000 0.0000 63.2036 32.2506 177.1584 65 S 3.7615 8.6587 116.0834 59.7843 60.7522 170.1519 66 E 4.4307 8.5142 122.2099 57.4999 30.7008 176.0603 67 D 5.0832 8.1213 126.8478 53.9519 39.5062 179.8901 68 D 4.6590 8.6879 131.9632 56.0399 40.7791 173.9592 69 K 4.6607 8.2909 117.6876 58.5247 38.0877 176.7628 70 E 4.1750 7.4427 117.9829 57.7018 30.2227 176.4269 71 N 4.4694 8.0637 122.9116 53.5698 37.1046 175.0972 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 D 8.35 4.60 0.00 2.80 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 2 D 7.64 4.45 0.00 2.91 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 3 E 8.10 4.28 0.00 1.97 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 2.28 0.00 4 S 7.48 4.37 0.00 3.95 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 5 S 7.79 4.39 0.00 3.84 3.82 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 6 K 8.06 3.69 0.00 1.71 1.73 0.00 1.71 0.00 0.00 1.69 0.00 0.00 3.11 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.42 1.53 7.81 7 P 0.00 4.31 0.00 1.58 1.54 0.00 3.59 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 1.87 1.89 0.00 8 C 7.95 4.98 0.00 3.04 2.97 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 0.00 0.00 0.00 9 C 8.33 4.99 0.00 3.24 3.05 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 10 D 7.85 4.58 0.00 2.57 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 7.81 4.45 0.00 1.95 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.93 0.00 0.00 0.00 0.00 0.00 2.35 2.29 0.00 12 C 8.55 5.04 0.00 2.84 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 13 A 8.28 4.74 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 14 C 8.73 5.36 0.00 2.78 2.92 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 0.00 0.00 0.00 0.00 15 T 8.48 4.64 4.21 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 1.19 0.00 0.00 16 K 8.56 4.19 0.00 1.63 1.79 0.00 1.74 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.47 7.81 17 S 8.14 4.41 0.00 3.78 3.88 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 18 N 8.29 4.65 0.00 2.62 2.68 0.00 0.00 6.87 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 19 P 0.00 4.50 0.00 2.22 2.06 0.00 3.82 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 20 P 0.00 4.47 0.00 2.07 2.08 0.00 3.74 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 1.99 0.00 21 Q 8.34 4.62 0.00 1.97 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.73 0.00 0.00 0.00 0.00 0.00 2.26 2.25 0.00 22 C 8.47 4.96 0.00 2.83 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.57 4.93 0.00 2.05 1.71 0.00 3.36 0.00 0.00 3.14 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.58 0.00 24 C 8.29 5.33 0.00 2.87 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 25 S 8.34 3.56 0.00 4.07 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 26 D 7.27 4.25 0.00 2.70 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 27 M 7.39 3.82 0.00 1.36 1.69 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.45 0.00 28 R 7.90 4.45 0.00 1.69 1.85 0.00 2.74 0.00 0.00 3.12 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.60 0.00 29 L 8.34 4.64 0.00 1.56 1.62 0.88 0.96 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 30 N 7.70 4.62 0.00 2.63 2.49 0.00 0.00 6.96 7.57 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 31 S 8.06 4.49 0.00 3.91 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 32 C 8.30 4.91 0.00 2.97 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 33 H 8.30 4.62 0.00 3.10 3.03 0.00 5.71 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.62 4.76 0.00 3.94 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 35 A 7.84 4.54 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 C 8.02 4.89 0.00 2.95 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 37 K 9.16 3.98 0.00 1.96 1.87 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.79 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.49 1.42 7.81 38 S 7.84 4.81 0.00 3.77 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 39 C 7.98 5.06 0.00 3.00 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 40 I 8.56 4.69 1.96 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.39 0.93 0.00 0.00 41 C 8.63 5.29 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 42 A 9.26 4.52 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 43 L 8.49 4.51 0.00 1.57 1.70 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 44 S 7.87 4.57 0.00 3.83 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 45 Y 8.35 4.51 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 46 P 0.00 4.04 0.00 2.12 2.01 0.00 3.81 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 47 A 7.76 4.27 1.10 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 0.00 0.00 0.00 0.00 0.00 0.00 48 Q 8.48 4.56 0.00 1.93 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.55 0.00 0.00 0.00 0.00 0.00 2.25 2.40 0.00 49 C 8.75 5.36 0.00 3.01 2.80 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 50 F 9.44 5.10 0.00 2.95 2.81 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 51 C 8.81 5.21 0.00 2.94 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 52 V 8.39 3.98 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 0.65 0.00 0.00 0.99 0.00 0.00 53 D 8.20 4.54 0.00 2.69 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 7.92 4.73 1.82 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.81 0.90 0.00 0.00 55 T 8.57 4.47 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 0.31 0.00 0.00 56 D 7.02 5.04 0.00 2.81 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 57 F 6.61 4.61 0.00 3.11 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 58 C 7.57 3.36 0.00 2.98 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 59 Y 6.86 4.59 0.00 3.08 2.95 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 60 E 8.75 4.66 0.00 1.92 1.91 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 2.30 2.40 0.00 61 P 0.00 4.44 0.00 1.95 2.04 0.00 3.70 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.14 0.00 62 C 8.56 4.63 0.00 3.30 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 63 K 8.66 3.74 0.00 1.95 1.85 0.00 1.82 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.44 7.81 64 P 0.00 4.58 0.00 2.04 2.01 0.00 3.79 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 2.03 2.12 0.00 65 S 8.66 3.76 0.00 4.03 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 66 E 8.51 4.43 0.00 2.07 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 2.43 0.00 67 D 8.12 5.08 0.00 2.67 1.75 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 68 D 8.69 4.66 0.00 2.66 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.29 4.66 0.00 1.66 1.74 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.32 1.46 7.81 70 E 7.44 4.18 0.00 2.00 1.84 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 2.30 2.29 0.00 71 N 8.06 4.47 0.00 2.80 2.82 0.00 0.00 5.84 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00