NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4265 8.1627 120.6043 55.4239 34.2807 173.4980 2 Q 4.8333 8.3652 125.5415 52.3874 31.9292 172.5325 3 I 4.6556 9.0336 120.5088 59.0304 41.8850 173.6814 4 F 5.3775 8.6816 122.0400 56.0014 41.7128 174.9935 5 V 4.8830 8.7895 121.7515 61.1197 34.8713 174.2905 6 K 4.9743 8.9742 128.1690 55.4626 33.4473 177.3198 7 T 4.5959 8.9868 116.7476 60.5877 69.9940 175.5151 8 L 4.0573 8.6775 120.8783 57.4834 41.6187 178.3218 9 T 4.1358 8.1005 106.8473 61.0188 69.0227 175.5542 10 G 3.9148 8.3367 110.1864 45.7047 0.0000 174.0923 11 K 4.0736 7.7261 121.6028 56.4058 32.7754 175.7835 12 T 5.1317 8.3968 122.1681 62.3011 69.4197 173.9547 13 I 4.5842 8.6646 120.9005 59.6051 40.4915 174.6294 14 T 4.9916 8.4639 120.1713 62.1043 70.3765 173.9337 15 L 4.8079 8.8194 125.4537 52.8192 45.7341 174.8834 16 E 4.9406 8.6491 122.7354 54.8587 30.8320 175.2596 17 V 4.7020 8.5437 119.3271 59.8141 36.2265 174.6427 18 E 4.6326 9.4754 121.7008 54.1626 31.3748 175.8313 19 P 4.1224 0.0000 0.0000 66.0107 31.2159 177.7756 20 S 4.4947 7.8332 111.7304 57.9604 63.1918 173.7931 21 D 4.4353 8.1009 122.5494 54.7472 41.2559 176.6259 22 T 4.6755 8.2187 113.2866 61.4203 71.1192 175.8957 23 I 3.7252 8.5147 123.3675 64.4640 36.9455 178.4075 24 E 3.9150 8.5263 120.5453 59.4292 29.2862 178.6485 25 N 4.3218 8.1866 116.4573 56.2967 38.5772 177.5663 26 V 3.5799 7.7123 119.6413 65.9311 31.5696 178.1817 27 K 3.9229 8.3176 118.1876 59.5021 31.7241 179.1839 28 A 3.9729 7.8727 120.8952 54.8533 18.1585 179.9215 29 K 3.9367 7.8123 117.3642 59.4466 32.0918 179.5826 30 I 3.6396 7.8271 120.1334 64.5139 36.8619 178.0477 31 Q 3.8411 7.9139 118.9217 59.5455 28.8435 178.1092 32 D 4.4389 7.6495 118.7463 57.0568 40.9205 178.3772 33 K 4.1931 7.7130 117.1561 57.2287 32.3956 177.1748 34 E 4.3250 7.1010 118.3875 55.1130 30.6671 176.1516 35 G 3.9956 8.2398 109.5602 44.3671 0.0000 174.6403 36 R 3.7943 8.7516 118.6948 59.4706 29.7995 177.7667 37 W 4.3955 8.5028 115.4393 60.0178 27.7551 177.8898 38 A 3.3477 6.7995 120.6905 54.0927 17.3446 179.4469 39 L 3.9016 7.5534 116.7441 57.5767 41.6226 179.0650 40 A 4.3087 7.7186 120.0829 53.5674 18.3305 177.4321 41 I 4.1277 7.1054 118.2353 59.3784 37.5141 174.2839 42 P 4.4371 0.0000 0.0000 61.6705 31.6236 176.0768 43 P 4.3077 0.0000 0.0000 65.1951 31.5010 177.4425 44 D 4.5561 7.9665 116.8734 55.6017 41.6412 176.0921 45 Q 4.5598 8.1061 117.8785 56.2508 28.7460 174.6221 46 Q 5.0614 7.6635 115.0455 54.2642 32.6355 174.9536 47 R 4.7540 9.1721 121.3174 54.4215 34.3647 174.4542 48 L 5.0982 8.4121 121.7119 53.6654 44.1302 175.4940 49 I 5.0515 8.6368 122.7152 59.6103 41.1731 174.4711 50 F 5.0118 8.9812 127.4046 56.9820 42.8301 174.2910 51 A 3.2670 8.9358 129.4300 53.2162 15.6311 177.5265 52 G 3.7816 7.9735 105.6944 45.9448 0.0000 173.0050 53 K 4.3382 7.5697 121.9886 54.2658 33.2493 175.0669 54 Q 4.3909 8.5768 126.0223 55.7866 28.9694 175.7917 55 L 4.0736 8.4759 125.1275 53.9692 43.1485 176.2937 56 E 4.5838 9.2672 122.3308 54.9164 31.0767 176.9393 57 D 4.3645 9.1508 124.1133 57.5501 41.0369 178.6001 58 G 3.8167 7.9997 104.4052 46.2197 0.0000 173.4144 59 R 4.5836 8.0846 120.1316 55.3949 32.1447 175.5058 60 T 4.9516 8.8754 111.0224 60.1101 71.3833 175.6539 61 L 3.8459 8.6539 122.4669 58.2927 42.1847 180.0506 62 S 4.0845 8.3117 113.4412 61.2797 62.5303 175.7217 63 D 4.1954 7.8538 119.3282 57.0401 40.5272 176.9084 64 Y 4.6056 7.2543 113.6500 56.8314 38.1852 174.7835 65 N 4.1529 8.1830 117.5277 54.3940 38.0167 174.1988 66 I 3.5652 7.7988 117.5533 60.6356 37.3887 176.2307 67 Q 4.5184 8.0493 125.4964 53.2497 30.9610 175.0083 68 K 3.8946 8.3029 117.9269 58.8677 32.5471 176.5551 69 E 3.7403 9.4121 121.5991 57.1653 27.6028 174.7961 70 S 4.5701 7.6813 115.0909 59.0031 64.2478 173.2165 71 T 5.1714 8.6958 119.0153 62.0875 70.2380 173.8605 72 L 5.0806 9.0132 126.5628 53.4610 45.0439 175.0433 73 H 5.2598 8.9920 118.2720 53.9771 31.8735 172.7049 74 L 4.8559 8.8983 126.4167 54.4092 42.8263 175.9699 75 V 4.6766 8.9667 118.9616 59.3760 36.2107 174.5448 76 L 4.8198 8.4467 121.1170 54.2246 42.9216 177.3271 77 R 4.2661 8.4690 121.8155 56.4933 29.7402 175.5829 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 8.16 4.43 0.00 2.19 1.95 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.45 0.00 2 Q 8.37 4.83 0.00 2.09 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.66 0.00 0.00 0.00 0.00 0.00 2.03 2.29 0.00 3 I 9.03 4.66 1.83 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 1.03 0.77 0.00 0.00 4 F 8.68 5.38 0.00 3.01 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 5 V 8.79 4.88 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 1.01 0.00 0.00 0.93 0.00 0.00 6 K 8.97 4.97 0.00 1.73 1.78 0.00 1.75 0.00 0.00 1.71 0.00 0.00 2.88 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.30 1.49 7.81 7 T 8.99 4.60 4.64 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 1.37 0.00 0.00 8 L 8.68 4.06 0.00 2.01 1.91 1.13 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.10 4.14 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 0.59 0.00 0.00 10 G 8.34 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 11 K 7.73 4.07 0.00 1.82 1.76 0.00 1.71 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.48 1.45 7.81 12 T 8.40 5.13 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 1.24 0.00 0.00 13 I 8.66 4.58 1.91 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 1.28 0.72 0.96 0.00 0.00 14 T 8.46 4.99 4.29 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 1.08 0.00 0.00 15 L 8.82 4.81 0.00 1.43 1.45 0.89 0.53 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 16 E 8.65 4.94 0.00 1.90 1.80 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 2.17 2.33 0.00 17 V 8.54 4.70 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 0.69 0.00 0.00 0.90 0.00 0.00 18 E 9.48 4.63 0.00 1.84 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 2.23 2.21 0.00 19 P 0.00 4.12 0.00 2.19 2.30 0.00 3.65 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.99 0.00 20 S 7.83 4.49 0.00 3.86 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 21 D 8.10 4.44 0.00 2.85 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.22 4.68 4.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 23 I 8.51 3.73 2.16 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 1.78 0.96 0.92 0.00 0.00 24 E 8.53 3.91 0.00 2.15 1.95 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 2.31 2.40 0.00 25 N 8.19 4.32 0.00 2.97 2.84 0.00 0.00 6.67 6.96 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 26 V 7.71 3.58 2.20 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 1.00 0.00 0.00 0.97 0.00 0.00 27 K 8.32 3.92 0.00 1.97 1.83 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.46 7.81 28 A 7.87 3.97 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 29 K 7.81 3.94 0.00 1.95 1.84 0.00 1.65 0.00 0.00 1.61 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.45 7.81 30 I 7.83 3.64 2.01 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 1.40 1.33 0.90 0.00 0.00 31 Q 7.91 3.84 0.00 2.07 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.99 0.00 0.00 0.00 0.00 0.00 2.26 2.26 0.00 32 D 7.65 4.44 0.00 2.75 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 33 K 7.71 4.19 0.00 1.83 1.87 0.00 1.69 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.47 1.63 7.81 34 E 7.10 4.33 0.00 1.80 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 2.36 2.35 0.00 35 G 8.24 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.75 3.79 0.00 1.90 2.05 0.00 3.25 0.00 0.00 3.42 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.73 0.00 37 W 8.50 4.40 0.00 3.66 3.36 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 0.00 0.00 0.00 0.00 38 A 6.80 3.35 0.29 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 39 L 7.55 3.90 0.00 1.67 1.70 0.87 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 40 A 7.72 4.31 1.41 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 0.00 0.00 41 I 7.11 4.13 1.96 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.72 0.95 0.00 0.00 42 P 0.00 4.44 0.00 2.17 1.96 0.00 3.61 0.00 0.00 4.04 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 43 P 0.00 4.31 0.00 2.20 2.28 0.00 3.67 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 2.06 1.93 0.00 44 D 7.97 4.56 0.00 2.66 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 45 Q 8.11 4.56 0.00 2.27 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.85 6.53 0.00 0.00 0.00 0.00 0.00 2.34 2.48 0.00 46 Q 7.66 5.06 0.00 2.04 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.55 6.62 0.00 0.00 0.00 0.00 0.00 2.30 2.52 0.00 47 R 9.17 4.75 0.00 1.69 1.77 0.00 3.11 0.00 0.00 3.17 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 48 L 8.41 5.10 0.00 1.58 1.56 0.91 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 49 I 8.64 5.05 1.92 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 1.13 1.00 0.90 0.00 0.00 50 F 8.98 5.01 0.00 3.00 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 51 A 8.94 3.27 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 G 7.97 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 0.00 0.00 0.00 53 K 7.57 4.34 0.00 2.05 1.64 0.00 1.74 0.00 0.00 1.96 0.00 0.00 3.04 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.42 7.81 54 Q 8.58 4.39 0.00 1.98 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.69 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 55 L 8.48 4.07 0.00 1.39 1.26 0.79 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 56 E 9.27 4.58 0.00 2.04 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.45 0.00 57 D 9.15 4.36 0.00 2.80 2.76 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.00 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 0.00 0.00 0.00 59 R 8.08 4.58 0.00 2.09 1.81 0.00 3.11 0.00 0.00 3.19 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 60 T 8.88 4.95 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 1.23 0.00 0.00 61 L 8.65 3.85 0.00 1.82 1.70 0.92 0.70 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 62 S 8.31 4.08 0.00 3.99 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 63 D 7.85 4.20 0.00 2.53 2.25 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 64 Y 7.25 4.61 0.00 2.99 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 65 N 8.18 4.15 0.00 2.88 2.98 0.00 0.00 7.14 8.32 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 66 I 7.80 3.57 1.83 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 -0.30 0.37 0.53 0.00 0.00 67 Q 8.05 4.52 0.00 2.03 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.96 0.00 0.00 0.00 0.00 0.00 2.51 2.47 0.00 68 K 8.30 3.89 0.00 1.82 1.80 0.00 1.67 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.41 1.48 7.81 69 E 9.41 3.74 0.00 2.20 2.40 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 2.20 2.28 0.00 70 S 7.68 4.57 0.00 3.55 3.75 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 71 T 8.70 5.17 4.35 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 1.22 0.00 0.00 72 L 9.01 5.08 0.00 1.61 1.58 0.81 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.99 5.26 0.00 3.06 3.20 0.00 5.60 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 L 8.90 4.86 0.00 1.66 1.73 0.99 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 75 V 8.97 4.68 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 0.71 0.00 0.00 1.00 0.00 0.00 76 L 8.45 4.82 0.00 1.55 1.61 0.96 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 77 R 8.47 4.27 0.00 1.80 1.69 0.00 3.39 0.00 0.00 3.30 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.56 0.00