NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 4.0729 8.0393 120.3870 62.6947 32.3995 174.5704 2 V 4.2961 8.1679 126.0840 58.8127 34.2873 173.0169 3 I 4.5060 7.8962 122.3936 58.1698 41.7934 172.9033 4 P 4.2080 0.0000 0.0000 63.1841 30.9460 176.9558 5 S 5.7461 8.0432 107.5502 56.9944 64.4256 173.2252 6 P 4.3734 0.0000 0.0000 62.3603 32.1704 177.6693 7 C 4.9414 8.5375 119.1137 55.4338 43.0380 171.3396 8 C 4.8667 8.1154 113.8980 54.9590 43.2898 174.4510 9 M 4.8616 8.7129 119.8283 54.5715 32.0437 174.5100 10 F 4.6432 7.7754 109.5284 56.5836 39.9937 173.7046 11 F 4.2903 8.8074 123.1036 56.6941 39.3689 175.7562 12 V 3.5298 8.5041 117.2194 61.8253 31.8424 177.9904 13 S 3.8883 8.6837 118.6798 61.2283 62.9583 173.6094 14 K 4.3675 7.0330 117.9763 55.2199 36.5013 175.9010 15 R 2.5100 7.7155 115.1528 55.5704 29.2084 175.2977 16 I 4.2940 6.3717 116.9829 59.3710 41.4453 172.4356 17 P 4.6449 0.0000 0.0000 61.4453 31.5732 176.2094 18 E 3.1772 9.1813 125.3237 59.1666 29.4518 178.0286 19 N 4.4099 8.1772 114.8747 55.0794 39.4544 175.0167 20 R 4.4820 8.8484 117.3682 57.5286 32.3844 176.6767 21 V 4.3642 7.2140 116.5574 62.9907 32.1624 175.6964 22 V 4.2845 8.0351 117.4075 62.3464 34.1556 176.1343 23 S 4.7023 7.3703 110.6979 57.8532 65.2972 175.2326 24 Y 4.6117 8.0183 122.8598 55.4307 40.8347 174.9026 25 Q 4.3273 9.4755 118.9187 53.8212 32.2340 175.1535 26 L 4.5609 8.6355 125.0183 54.7360 43.6174 176.2361 27 S 5.0938 8.6183 116.2707 56.4568 65.9028 173.1018 28 S 4.7492 8.5074 120.3150 57.0577 65.1705 173.6210 29 R 4.3593 8.0095 122.4300 56.2351 33.0706 173.5874 30 S 4.7092 8.7679 114.2529 58.5599 62.3372 174.7233 31 T 4.5372 7.8016 108.4976 61.0793 70.6722 174.4556 32 C 4.7100 7.7504 119.3961 55.9659 42.8464 173.2052 33 L 4.0770 8.1481 118.7457 55.4845 40.0866 178.2412 34 K 3.6499 7.5707 121.1938 56.1391 32.1123 173.2868 35 A 4.6348 8.5812 120.8653 50.8788 20.3985 176.1157 36 G 4.3455 8.0418 108.5973 46.2248 0.0000 171.3004 37 V 4.6918 8.8791 120.0556 61.2560 34.9083 174.6207 38 I 5.1282 8.5344 122.5305 59.5936 40.2956 174.8230 39 F 5.2333 10.2964 126.7190 56.1090 41.7650 174.8901 40 T 5.1262 8.6391 119.5544 62.6169 71.0494 174.6937 41 T 4.7492 8.3388 121.8729 62.3326 70.6277 176.1205 42 K 4.1384 8.7618 121.7164 59.5248 32.1230 179.4541 43 K 4.0111 7.9962 117.1441 57.8976 32.0626 177.3322 44 G 4.2159 7.4449 107.0284 45.5921 0.0000 173.7441 45 Q 4.5140 8.1505 118.7459 54.8134 31.5218 175.0806 46 Q 5.0806 8.5391 121.6573 55.3858 30.4265 173.0765 47 S 4.9087 9.4021 121.5492 56.3702 66.1919 172.9307 48 C 4.8671 8.4846 120.2250 57.0740 40.3308 172.7949 49 G 4.6319 9.8815 112.5224 45.2722 0.0000 171.8721 50 D 4.9484 8.4525 123.5005 52.1418 41.9914 175.5970 51 P 4.0427 0.0000 0.0000 65.4682 31.6789 177.9012 52 K 3.9229 7.9662 117.3069 58.8246 31.6276 177.2905 53 Q 4.1660 7.3389 117.6221 55.5619 29.3410 176.4664 54 E 4.0633 8.4013 118.0763 57.2570 29.8872 178.7603 55 W 3.7254 7.5690 117.2296 59.0076 28.4882 178.5525 56 V 2.1265 5.4500 118.3747 65.1043 30.8297 177.9296 57 Q 3.7628 6.9250 118.0979 59.0383 28.3163 178.3797 58 R 3.9753 8.5477 120.5201 59.8982 29.9388 178.1191 59 Y 4.2982 8.5992 116.7497 61.5172 38.1281 177.6462 60 M 4.0919 8.7505 119.3740 58.7300 32.0579 178.5625 61 K 3.9807 8.2087 118.5949 59.6003 32.1738 178.9130 62 N 4.4475 7.8073 115.5057 56.3683 39.2326 176.5645 63 L 4.2588 8.5681 121.0936 57.4637 41.6731 178.6101 64 D 4.5758 8.3362 118.3119 56.4093 41.0296 178.2751 65 A 4.1356 7.9335 120.6211 54.0231 18.4819 179.0869 66 K 3.8771 7.6841 117.7642 59.1365 31.8163 178.2364 67 Q 3.9763 7.5718 119.7361 59.0386 29.0639 178.1055 68 K 4.2638 7.7234 115.5344 56.2380 33.6567 176.0572 69 K 4.5335 7.2783 121.0792 54.7986 34.0241 175.9550 70 A 4.5394 8.2485 127.1568 49.8501 18.6286 173.8116 71 S 4.5782 7.8607 112.5811 54.9352 63.8365 171.9288 72 P 4.4009 0.0000 0.0000 65.4087 31.6376 176.5693 73 R 4.1155 7.6496 122.6968 56.6523 29.8268 174.0083 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 V 8.04 4.07 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 0.89 0.00 0.00 2 V 8.17 4.30 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 0.72 0.00 0.00 0.91 0.00 0.00 3 I 7.90 4.51 1.75 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 1.42 1.14 0.87 0.00 0.00 4 P 0.00 4.21 0.00 2.21 1.92 0.00 3.85 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.94 0.00 5 S 8.04 5.75 0.00 3.81 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 P 0.00 4.37 0.00 2.23 2.05 0.00 3.95 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 2.00 1.98 0.00 7 C 8.54 4.94 0.00 2.96 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.12 4.87 0.00 3.13 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 9 M 8.71 4.86 0.00 2.13 2.16 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.53 0.00 10 F 7.78 4.64 0.00 3.22 2.94 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 11 F 8.81 4.29 0.00 3.12 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 12 V 8.50 3.53 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 0.85 0.00 0.00 1.29 0.00 0.00 13 S 8.68 3.89 0.00 3.99 4.08 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 14 K 7.03 4.37 0.00 1.53 1.58 0.00 1.66 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.31 7.81 15 R 7.72 2.51 0.00 0.78 1.37 0.00 2.79 0.00 0.00 2.91 7.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.36 0.00 16 I 6.37 4.29 1.82 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 0.44 -0.36 0.85 0.00 0.00 17 P 0.00 4.64 0.00 2.22 2.19 0.00 3.73 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.92 0.00 18 E 9.18 3.18 0.00 1.96 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 2.14 1.75 0.00 19 N 8.18 4.41 0.00 2.73 2.83 0.00 0.00 6.81 7.65 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 20 R 8.85 4.48 0.00 1.97 1.94 0.00 3.18 0.00 0.00 3.11 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.53 0.00 21 V 7.21 4.36 2.18 0.00 0.00 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 1.27 0.00 0.00 22 V 8.04 4.28 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 0.76 0.00 0.00 1.00 0.00 0.00 23 S 7.37 4.70 0.00 3.77 3.54 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.02 4.61 0.00 1.63 1.43 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 25 Q 9.48 4.33 0.00 1.83 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 7.02 0.00 0.00 0.00 0.00 0.00 2.17 2.15 0.00 26 L 8.64 4.56 0.00 1.72 1.66 1.03 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 27 S 8.62 5.09 0.00 4.06 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 28 S 8.51 4.75 0.00 4.00 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 29 R 8.01 4.36 0.00 1.78 1.83 0.00 3.20 0.00 0.00 3.15 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.43 0.00 30 S 8.77 4.71 0.00 3.83 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 31 T 7.80 4.54 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 1.21 0.00 0.00 32 C 7.75 4.71 0.00 2.96 3.07 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 0.00 0.00 0.00 0.00 33 L 8.15 4.08 0.00 1.46 1.26 0.94 0.20 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 34 K 7.57 3.65 0.00 1.98 1.89 0.00 1.88 0.00 0.00 1.81 0.00 0.00 3.02 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.36 1.46 7.81 35 A 8.58 4.63 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 36 G 8.04 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 0.00 0.00 0.00 0.00 37 V 8.88 4.69 2.37 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 1.13 0.00 0.00 0.91 0.00 0.00 38 I 8.53 5.13 2.12 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.76 1.13 0.00 0.00 39 F 10.30 5.23 0.00 3.36 3.38 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.64 5.13 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 1.28 0.00 0.00 41 T 8.34 4.75 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 1.30 0.00 0.00 42 K 8.76 4.14 0.00 1.89 1.88 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.49 1.42 7.81 43 K 8.00 4.01 0.00 1.77 1.90 0.00 1.74 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.46 7.81 44 G 7.44 4.22 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 Q 8.15 4.51 0.00 2.04 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.88 0.00 0.00 0.00 0.00 0.00 2.44 2.34 0.00 46 Q 8.54 5.08 0.00 2.07 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.42 0.00 47 S 9.40 4.91 0.00 3.88 4.04 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 48 C 8.48 4.87 0.00 2.77 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 49 G 9.88 4.63 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 0.00 0.00 0.00 50 D 8.45 4.95 0.00 1.75 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 0.00 0.00 0.00 0.00 51 P 0.00 4.04 0.00 2.12 2.08 0.00 3.78 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 1.93 2.10 0.00 52 K 7.97 3.92 0.00 1.97 1.80 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.43 7.81 53 Q 7.34 4.17 0.00 1.77 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.71 0.00 0.00 0.00 0.00 0.00 2.42 2.51 0.00 54 E 8.40 4.06 0.00 1.97 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 2.29 0.00 55 W 7.57 3.73 0.00 2.84 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 56 V 5.45 2.13 1.22 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 0.86 0.00 0.00 -1.89 0.00 0.00 57 Q 6.93 3.76 0.00 2.29 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.42 0.00 0.00 0.00 0.00 0.00 2.28 2.21 0.00 58 R 8.55 3.98 0.00 1.91 2.24 0.00 3.25 0.00 0.00 3.42 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.81 0.00 59 Y 8.60 4.30 0.00 3.28 3.47 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 60 M 8.75 4.09 0.00 1.92 2.16 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 2.29 0.00 61 K 8.21 3.98 0.00 2.12 1.88 0.00 1.74 0.00 0.00 1.59 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.47 1.45 7.81 62 N 7.81 4.45 0.00 2.74 2.88 0.00 0.00 7.41 7.45 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 63 L 8.57 4.26 0.00 2.13 2.01 1.34 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 64 D 8.34 4.58 0.00 3.07 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 65 A 7.93 4.14 1.39 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 0.00 0.00 0.00 0.00 0.00 0.00 66 K 7.68 3.88 0.00 1.97 1.91 0.00 1.65 0.00 0.00 1.57 0.00 0.00 2.86 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.61 7.81 67 Q 7.57 3.98 0.00 2.12 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.60 0.00 0.00 0.00 0.00 0.00 2.39 2.39 0.00 68 K 7.72 4.26 0.00 1.95 1.91 0.00 1.52 0.00 0.00 1.64 0.00 0.00 3.10 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.40 1.67 7.81 69 K 7.28 4.53 0.00 1.90 1.72 0.00 1.63 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.36 1.40 7.81 70 A 8.25 4.54 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 71 S 7.86 4.58 0.00 3.79 3.76 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 72 P 0.00 4.40 0.00 2.21 2.16 0.00 3.85 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 1.98 1.94 0.00 73 R 7.65 4.12 0.00 1.74 1.76 0.00 3.27 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.61 0.00