NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 N 4.6803 8.4093 118.2131 52.2004 39.0665 174.1181 2 D 4.3239 7.8866 118.2144 53.6014 40.2212 174.6508 3 S 4.3193 9.1254 117.4177 58.8536 64.5562 174.5265 4 T 5.3825 7.9894 115.9589 63.0229 73.1171 172.5167 5 A 4.6161 9.1846 124.3260 51.4893 23.5217 175.2576 6 T 5.0453 7.7808 114.6289 61.8257 72.6459 173.4094 7 F 5.2019 9.2028 122.9425 55.8428 43.7391 173.4172 8 I 4.9836 9.1878 123.0947 59.2293 41.1753 173.8075 9 I 4.8220 8.5976 129.9838 59.5309 39.3031 174.3459 10 D 4.6388 8.5929 127.0633 53.6297 42.6146 176.8771 11 G 4.2063 9.2016 112.9524 45.3057 0.0000 173.7553 12 M 4.4861 7.7438 117.6143 55.5486 31.7674 176.8027 13 H 4.7840 8.7804 116.9168 56.3347 29.5383 177.1435 14 C 3.6744 8.2616 120.0674 60.3015 30.6567 174.9413 15 K 4.1725 8.8163 115.5006 58.4204 31.8952 178.1263 16 S 4.4626 7.9342 114.4190 60.7803 63.8399 175.8012 17 C 4.0680 8.2202 119.9634 62.8939 27.8190 176.1103 18 V 3.5509 8.0655 120.1820 66.3323 31.1689 177.8587 19 S 5.0013 7.9449 112.9626 60.1212 62.2038 175.5894 20 N 4.3529 8.2202 119.0739 56.3547 38.2276 177.1526 21 I 3.7679 7.7481 120.7266 64.2059 37.2153 177.9395 22 E 3.9881 7.8992 119.6830 59.9158 29.1592 179.9093 23 S 4.1370 7.7810 113.2116 61.8986 62.9807 176.6587 24 T 4.0288 8.0324 117.8134 66.4394 68.5541 176.7459 25 L 4.1763 8.0400 120.9606 57.7313 41.5039 179.0155 26 S 4.3220 8.0204 108.5236 58.7624 62.1127 173.9897 27 A 4.5601 7.5822 121.1857 51.6115 19.9338 177.4541 28 L 3.9613 7.5451 117.4949 53.7559 42.2703 177.6306 29 Q 4.0110 8.3070 124.0878 57.7426 29.0359 175.8319 30 Y 4.8245 7.1346 113.6651 57.1232 39.3750 175.3088 31 V 4.5352 8.1355 121.1930 60.9363 33.0552 175.6853 32 S 4.5815 8.6904 116.9561 59.4556 63.8306 173.5450 33 S 4.7234 7.5692 113.9893 58.7876 66.7279 175.5157 34 I 4.5845 7.9669 117.6759 60.8794 40.4946 173.3416 35 V 4.6480 8.7844 127.3491 61.2706 35.0663 174.0522 36 V 4.5584 8.3729 126.8028 60.2020 33.6909 177.0402 37 S 4.4356 9.1314 120.7630 57.3386 61.0049 174.3396 38 L 3.9357 8.3718 126.2006 57.9675 42.2499 178.0684 39 E 4.0184 8.3415 117.5372 58.7319 29.7577 175.8238 40 N 4.9834 7.8608 115.0567 51.9284 41.0354 174.8454 41 R 4.6379 8.2726 114.3994 56.3686 30.2227 175.2019 42 S 5.2842 7.8795 111.1811 57.7880 67.3579 172.0322 43 A 5.1336 9.2848 121.1758 50.3639 22.8691 175.0852 44 I 4.7873 8.9102 122.4449 59.6904 39.5353 174.9060 45 V 4.7532 9.2597 127.8373 60.9393 34.6546 174.3076 46 V 4.9339 9.4875 128.0469 60.8920 33.7837 173.2715 47 Y 5.1406 8.5538 129.1066 55.5738 41.5619 173.2440 48 N 5.1189 8.3678 117.2582 52.5312 41.9275 175.0899 49 A 4.5083 7.6746 128.9471 52.0141 22.7785 176.3421 50 S 4.2826 8.8350 117.4277 61.2912 63.8425 176.0341 51 S 4.3387 7.7342 117.4244 56.8706 59.9969 171.3542 52 V 3.6173 7.7949 119.7860 63.6358 31.2997 175.9545 53 T 4.6293 8.4713 123.9144 60.5374 69.4502 172.7922 54 P 4.4231 0.0000 0.0000 64.6728 31.9744 178.0109 55 E 4.0528 8.2608 118.8971 59.4634 29.3756 179.1328 56 S 4.0854 7.7506 113.9537 61.2519 63.2070 176.4767 57 L 3.6934 7.3214 122.1142 57.1394 41.3693 178.8454 58 R 3.5324 7.1921 118.2797 59.6103 29.9632 178.5425 59 K 4.1177 8.1966 118.9674 58.9128 31.7799 179.2228 60 A 4.0130 7.5637 119.9565 54.8550 18.4745 179.6395 61 I 3.8372 7.6967 118.4571 64.7878 37.0095 178.1896 62 E 4.0865 8.3626 119.2090 59.6167 29.0848 178.6776 63 A 4.3604 7.6478 117.4859 52.7582 18.4874 178.5923 64 V 4.0045 7.5571 118.6773 62.5266 34.0804 177.0778 65 S 4.3653 6.5092 114.6019 56.1793 64.1701 171.4097 66 P 4.5170 0.0000 0.0000 63.2943 32.1394 177.5229 67 G 4.1402 8.8633 109.4258 45.7016 0.0000 174.4055 68 L 4.2170 7.7725 119.7799 57.3830 42.6726 175.9980 69 Y 4.2208 7.8863 117.5479 58.0356 38.0912 176.7760 70 R 4.3376 8.8472 126.4107 55.1564 29.3464 174.1976 71 V 4.4847 7.8932 121.1236 62.0224 33.0021 174.9144 72 S 4.6544 9.2199 123.8131 56.9753 66.7193 173.8882 73 I 4.4114 8.3650 125.8643 60.0597 35.5647 175.1978 74 T 4.1865 7.8163 120.5808 61.2570 65.5426 173.5899 75 S 4.4894 7.8362 121.6480 56.1943 64.8412 173.6303 76 E 4.1084 8.4170 123.1104 56.2833 29.7074 177.0545 77 V 4.0319 8.0961 118.6617 61.7107 32.7486 175.1256 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 N 8.41 4.68 0.00 2.82 2.96 0.00 0.00 6.05 7.15 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 2 D 7.89 4.32 0.00 2.87 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 3 S 9.13 4.32 0.00 2.72 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 4 T 7.99 5.38 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 1.30 0.00 0.00 5 A 9.18 4.62 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 6 T 7.78 5.05 4.23 0.00 0.00 0.00 0.00 0.00 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 7 F 9.20 5.20 0.00 2.97 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 8 I 9.19 4.98 1.86 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 1.20 1.84 0.96 0.00 0.00 9 I 8.60 4.82 1.45 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.49 -0.06 0.00 0.00 10 D 8.59 4.64 0.00 2.77 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.20 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 0.00 0.00 0.00 0.00 12 M 7.74 4.49 0.00 1.76 2.15 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 2.72 2.51 0.00 13 H 8.78 4.78 0.00 3.19 3.38 0.00 5.84 0.00 0.00 0.00 0.00 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 C 8.26 3.67 0.00 3.15 2.79 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 15 K 8.82 4.17 0.00 1.78 1.88 0.00 1.80 0.00 0.00 1.77 0.00 0.00 3.05 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.59 1.51 7.81 16 S 7.93 4.46 0.00 4.07 4.13 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 0.00 0.00 0.00 0.00 17 C 8.22 4.07 0.00 3.17 3.21 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 18 V 8.07 3.55 2.21 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 1.01 0.00 0.00 0.99 0.00 0.00 19 S 7.94 5.00 0.00 3.96 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 20 N 8.22 4.35 0.00 2.97 2.84 0.00 0.00 7.55 7.23 0.00 0.00 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 I 7.75 3.77 2.01 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.86 0.97 0.00 0.00 22 E 7.90 3.99 0.00 2.17 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 2.36 2.55 0.00 23 S 7.78 4.14 0.00 4.01 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 24 T 8.03 4.03 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 1.16 0.00 0.00 25 L 8.04 4.18 0.00 1.80 1.71 0.83 0.59 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 26 S 8.02 4.32 0.00 3.92 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 27 A 7.58 4.56 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 28 L 7.55 3.96 0.00 1.65 0.85 1.04 0.72 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 29 Q 8.31 4.01 0.00 1.82 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.78 0.00 0.00 0.00 0.00 0.00 2.29 2.38 0.00 30 Y 7.13 4.82 0.00 3.20 3.19 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 0.00 0.00 0.00 0.00 31 V 8.14 4.54 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 0.99 0.00 0.00 1.16 0.00 0.00 32 S 8.69 4.58 0.00 3.93 4.10 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 33 S 7.57 4.72 0.00 3.84 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 34 I 7.97 4.58 1.93 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 1.28 0.75 0.95 0.00 0.00 35 V 8.78 4.65 2.11 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 0.99 0.00 0.00 0.96 0.00 0.00 36 V 8.37 4.56 2.12 0.00 0.00 0.00 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 1.05 0.00 0.00 37 S 9.13 4.44 0.00 3.91 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 38 L 8.37 3.94 0.00 1.61 1.73 0.93 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 39 E 8.34 4.02 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 2.29 2.34 0.00 40 N 7.86 4.98 0.00 2.75 2.76 0.00 0.00 6.95 7.16 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 41 R 8.27 4.64 0.00 2.05 2.07 0.00 2.89 0.00 0.00 3.37 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.64 0.00 42 S 7.88 5.28 0.00 3.95 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 43 A 9.28 5.13 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 44 I 8.91 4.79 1.92 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 1.13 0.77 0.95 0.00 0.00 45 V 9.26 4.75 2.39 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 1.18 0.00 0.00 1.07 0.00 0.00 46 V 9.49 4.93 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 1.07 0.00 0.00 0.99 0.00 0.00 47 Y 8.55 5.14 0.00 3.30 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 48 N 8.37 5.12 0.00 2.65 2.71 0.00 0.00 6.96 8.08 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 49 A 7.67 4.51 1.24 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 0.00 0.00 0.00 50 S 8.83 4.28 0.00 3.98 3.98 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 51 S 7.73 4.34 0.00 3.90 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 52 V 7.79 3.62 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 0.86 0.00 0.00 0.96 0.00 0.00 53 T 8.47 4.63 4.27 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 1.17 0.00 0.00 54 P 0.00 4.42 0.00 2.41 2.40 0.00 3.75 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 2.12 2.08 0.00 55 E 8.26 4.05 0.00 1.99 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 2.43 2.33 0.00 56 S 7.75 4.09 0.00 3.82 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 57 L 7.32 3.69 0.00 1.03 1.03 0.73 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 58 R 7.19 3.53 0.00 2.12 2.13 0.00 3.19 0.00 0.00 3.42 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.92 0.00 59 K 8.20 4.12 0.00 2.13 1.83 0.00 1.84 0.00 0.00 1.94 0.00 0.00 3.07 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.36 7.81 60 A 7.56 4.01 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 61 I 7.70 3.84 1.98 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.50 1.10 0.00 0.00 62 E 8.36 4.09 0.00 2.19 2.05 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 2.57 2.43 0.00 63 A 7.65 4.36 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 64 V 7.56 4.00 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 0.60 0.00 0.00 0.86 0.00 0.00 65 S 6.51 4.37 0.00 3.11 3.43 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.52 0.00 2.13 2.05 0.00 3.25 0.00 0.00 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.85 0.00 67 G 8.86 4.14 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 0.00 0.00 0.00 68 L 7.77 4.22 0.00 1.65 1.98 1.05 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 69 Y 7.89 4.22 0.00 2.95 2.89 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 70 R 8.85 4.34 0.00 2.03 1.87 0.00 3.19 0.00 0.00 3.34 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 71 V 7.89 4.48 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 1.02 0.00 0.00 1.09 0.00 0.00 72 S 9.22 4.65 0.00 3.74 3.69 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 73 I 8.37 4.41 1.80 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 1.36 1.67 0.57 0.00 0.00 74 T 7.82 4.19 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 1.16 0.00 0.00 75 S 7.84 4.49 0.00 3.83 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 76 E 8.42 4.11 0.00 1.90 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 2.27 2.31 0.00 77 V 8.10 4.03 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 0.73 0.00 0.00 0.91 0.00 0.00