NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4969 8.2893 120.3301 54.6583 34.4769 175.3846 2 S 4.6715 7.4798 113.7533 55.2910 67.3350 173.1140 3 A 4.0564 8.7137 125.0674 55.3279 18.5277 181.2574 4 Q 3.8135 7.8776 117.7168 59.3123 29.1248 178.4648 5 V 3.5601 7.4806 119.4367 66.1756 31.5940 177.8483 6 M 4.0356 7.9732 118.4005 58.4693 31.7269 178.8193 7 L 4.0331 7.9400 119.0370 57.7384 41.7138 179.2114 8 E 3.9295 8.3996 118.7848 59.6825 29.4237 179.2502 9 D 4.3365 8.3469 118.8675 57.4568 40.8312 178.6598 10 M 3.8441 8.1295 118.9505 58.3820 32.0425 178.7025 11 A 4.1571 8.2344 120.9504 55.1052 18.5143 179.6169 12 R 3.8838 8.3493 117.5565 59.6007 30.2003 178.7286 13 K 3.7683 7.9813 118.1890 59.8529 31.9220 178.9429 14 Y 4.1717 7.8060 116.5926 60.9097 37.7221 178.2986 15 A 3.6939 8.1778 121.7848 55.0413 18.4736 179.7215 16 I 3.5830 7.8650 118.3982 64.5151 37.1998 178.6654 17 L 3.6832 7.6781 119.5323 57.5291 41.2093 179.4497 18 A 3.6975 7.8430 120.9561 55.0120 18.0846 179.9296 19 V 3.5544 7.7056 116.8793 65.7096 31.5651 178.2131 20 K 3.8671 7.9905 119.2552 59.5777 32.1290 178.7387 21 A 4.0374 8.0181 121.0284 54.9397 18.2595 178.8714 22 D 4.3598 8.3494 116.8451 57.7306 41.1275 178.6397 23 K 3.9832 8.0058 117.4735 59.6799 32.2535 178.7207 24 E 4.2206 8.0908 116.1600 56.8360 29.4989 178.1164 25 G 3.9833 7.9913 107.1142 46.0638 0.0000 176.0020 26 K 4.3258 7.6095 120.5039 55.5132 29.5725 177.3625 27 V 3.6704 7.9282 123.0943 65.7706 31.8874 177.0381 28 E 3.9333 8.0415 117.8821 59.4607 29.3649 178.8405 29 D 4.0947 8.0201 118.2076 57.1006 40.9059 178.3867 30 A 3.9393 7.9104 121.0104 55.2584 18.4384 179.5575 31 I 3.8193 7.7887 118.4533 64.9713 37.2749 178.7978 32 T 3.7796 7.5877 109.9068 65.0657 68.4837 176.1570 33 Y 4.1919 7.9073 119.7864 60.9006 37.8517 177.8267 34 Y 4.0873 8.2767 118.1999 60.9764 37.8334 178.8862 35 K 4.0783 8.1565 119.4785 59.2203 32.1898 179.4690 36 K 3.6771 8.0095 118.5964 59.2882 31.8441 179.1611 37 A 4.1637 8.1084 120.8922 55.3024 18.2734 179.6521 38 I 3.7871 8.0406 118.3378 64.5033 37.3251 178.0656 39 E 3.9123 8.4766 120.3915 59.4819 29.5898 179.1468 40 V 3.9123 7.7849 119.3101 65.6042 31.6504 177.9993 41 L 3.8541 8.1450 118.7798 57.7566 41.4436 179.4606 42 S 4.2004 8.4446 113.3627 61.2204 61.7566 176.2192 43 Q 4.0422 7.9688 120.8160 58.8598 28.3569 178.6825 44 I 3.8728 7.6386 120.5337 64.3897 36.8661 178.5396 45 I 3.8279 7.6429 120.2964 64.3506 36.7095 178.5585 46 V 3.5955 7.6645 118.0519 66.0488 31.4163 177.6460 47 L 4.0663 7.7344 117.2018 55.9140 43.2696 176.8761 48 Y 4.7989 8.3461 115.9961 55.6150 38.0359 174.4337 49 P 4.6159 0.0000 0.0000 64.1455 32.2558 177.7681 50 E 4.6951 7.9129 116.4896 55.6756 30.3164 175.8978 51 S 4.3063 7.9116 114.0436 59.1082 62.9737 175.3430 52 V 3.6224 8.4681 119.8958 63.7241 31.6750 176.7202 53 A 4.3362 7.7586 122.0444 51.7666 19.2561 178.6089 54 R 3.9086 7.8295 120.9852 60.8282 30.0621 179.0266 55 T 4.0836 7.7855 114.7056 66.0479 68.4650 176.5722 56 A 3.9062 7.6871 122.5903 55.4643 18.5321 179.1460 57 Y 4.3351 7.6261 115.2144 61.3199 37.9047 178.6325 58 E 4.0577 8.3611 119.6539 59.4855 29.4598 179.4374 59 Q 3.9711 8.2446 118.1865 59.1031 28.7351 178.6403 60 M 3.6289 8.0633 119.7636 58.0896 31.9496 178.8217 61 I 3.6683 7.6914 119.8636 64.3536 37.2866 177.7255 62 N 4.1896 7.9270 117.7440 56.8815 38.8657 176.2450 63 E 3.8379 8.1667 120.5959 59.6767 29.5624 178.4468 64 Y 4.1819 7.7514 116.5896 60.5998 37.8983 178.0901 65 K 3.9464 8.6117 119.9533 59.5682 31.9037 179.2424 66 K 3.8650 8.1873 118.7307 59.6630 31.9414 179.3604 67 R 3.8822 7.7157 118.3243 59.2653 29.9414 178.6253 68 I 3.7018 7.9247 119.9402 64.5183 36.9148 178.2689 69 S 4.1366 8.0076 114.8507 61.9579 62.9351 176.1428 70 Y 4.2451 7.7607 121.3844 60.8923 38.4447 178.1336 71 L 3.7882 7.8269 118.1309 57.4530 41.4385 178.9994 72 E 4.0650 8.1776 118.7930 59.0326 29.1286 178.6957 73 K 4.2376 7.6927 116.4057 57.2876 33.5482 177.9821 74 V 4.4733 7.1530 113.8381 60.3995 33.3881 175.0342 75 L 4.2299 7.3535 123.1086 54.5623 41.7355 177.6460 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 8.29 4.50 0.00 2.03 2.21 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.55 0.00 2 S 7.48 4.67 0.00 4.07 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 3 A 8.71 4.06 1.49 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 0.00 0.00 4 Q 7.88 3.81 0.00 1.05 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.86 0.00 0.00 0.00 0.00 0.00 2.30 2.23 0.00 5 V 7.48 3.56 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 1.04 0.00 0.00 0.89 0.00 0.00 6 M 7.97 4.04 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.89 0.00 7 L 7.94 4.03 0.00 1.88 1.70 1.03 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 8 E 8.40 3.93 0.00 2.24 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 2.43 2.45 0.00 9 D 8.35 4.34 0.00 2.83 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 10 M 8.13 3.84 0.00 2.12 2.29 0.00 0.00 0.00 0.00 0.00 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.49 0.00 11 A 8.23 4.16 1.45 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 0.00 0.00 0.00 0.00 0.00 0.00 12 R 8.35 3.88 0.00 1.91 1.99 0.00 3.11 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.70 0.00 13 K 7.98 3.77 0.00 1.75 1.54 0.00 1.52 0.00 0.00 1.51 0.00 0.00 3.01 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.33 1.48 7.81 14 Y 7.81 4.17 0.00 3.17 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 15 A 8.18 3.69 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.86 3.58 1.92 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.70 0.83 0.00 0.00 17 L 7.68 3.68 0.00 1.24 0.45 0.42 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 18 A 7.84 3.70 0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 19 V 7.71 3.55 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 1.03 0.00 0.00 1.04 0.00 0.00 20 K 7.99 3.87 0.00 1.94 1.86 0.00 1.63 0.00 0.00 1.60 0.00 0.00 3.16 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.55 1.43 7.81 21 A 8.02 4.04 1.53 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 22 D 8.35 4.36 0.00 3.10 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 23 K 8.01 3.98 0.00 2.02 1.89 0.00 1.78 0.00 0.00 1.72 0.00 0.00 3.06 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.51 1.54 7.81 24 E 8.09 4.22 0.00 2.07 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 2.36 2.33 0.00 25 G 7.99 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 0.00 0.00 0.00 26 K 7.61 4.33 0.00 1.85 1.80 0.00 1.71 0.00 0.00 1.60 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.46 7.81 27 V 7.93 3.67 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 1.12 0.00 0.00 1.08 0.00 0.00 28 E 8.04 3.93 0.00 2.02 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 2.38 2.38 0.00 29 D 8.02 4.09 0.00 2.72 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 30 A 7.91 3.94 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.79 3.82 2.02 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 1.65 1.01 0.92 0.00 0.00 32 T 7.59 3.78 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 1.13 0.00 0.00 33 Y 7.91 4.19 0.00 2.80 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 34 Y 8.28 4.09 0.00 3.20 2.93 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 0.00 0.00 0.00 35 K 8.16 4.08 0.00 1.97 1.83 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.49 1.66 7.81 36 K 8.01 3.68 0.00 1.44 0.74 0.00 1.51 0.00 0.00 1.03 0.00 0.00 2.84 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.94 1.17 7.81 37 A 8.11 4.16 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.04 3.79 2.10 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 1.57 1.01 0.97 0.00 0.00 39 E 8.48 3.91 0.00 2.13 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 0.00 2.32 2.33 0.00 40 V 7.78 3.91 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 1.25 0.00 0.00 1.15 0.00 0.00 41 L 8.15 3.85 0.00 1.94 1.71 1.14 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 42 S 8.44 4.20 0.00 3.91 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 0.00 43 Q 7.97 4.04 0.00 2.38 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.58 0.00 0.00 0.00 0.00 0.00 2.39 2.64 0.00 44 I 7.64 3.87 1.50 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.89 0.81 0.00 0.00 45 I 7.64 3.83 2.06 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.90 0.97 0.00 0.00 46 V 7.66 3.60 2.22 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 0.80 0.00 0.00 0.99 0.00 0.00 47 L 7.73 4.07 0.00 1.44 1.00 0.93 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 48 Y 8.35 4.80 0.00 3.16 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 49 P 0.00 4.62 0.00 2.20 2.28 0.00 3.34 0.00 0.00 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.91 0.00 50 E 7.91 4.70 0.00 2.10 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 0.00 2.23 2.31 0.00 51 S 7.91 4.31 0.00 4.04 4.03 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 52 V 8.47 3.62 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 0.72 0.00 0.00 0.88 0.00 0.00 53 A 7.76 4.34 0.78 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 54 R 7.83 3.91 0.00 1.98 2.04 0.00 3.20 0.00 0.00 3.53 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.71 0.00 55 T 7.79 4.08 4.19 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 1.18 0.00 0.00 56 A 7.69 3.91 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 Y 7.63 4.34 0.00 3.04 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 58 E 8.36 4.06 0.00 2.23 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 2.38 2.57 0.00 59 Q 8.24 3.97 0.00 2.25 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.51 0.00 60 M 8.06 3.63 0.00 1.81 2.20 0.00 0.00 0.00 0.00 0.00 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.51 0.00 61 I 7.69 3.67 2.03 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.64 0.94 0.00 0.00 62 N 7.93 4.19 0.00 2.89 2.94 0.00 0.00 6.93 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 63 E 8.17 3.84 0.00 2.01 1.77 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 2.33 2.33 0.00 64 Y 7.75 4.18 0.00 3.07 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 65 K 8.61 3.95 0.00 2.01 1.87 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.49 1.53 7.81 66 K 8.19 3.87 0.00 2.08 1.85 0.00 1.54 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.44 1.50 7.81 67 R 7.72 3.88 0.00 1.93 1.47 0.00 3.11 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.38 0.00 68 I 7.92 3.70 2.02 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 1.60 0.51 0.96 0.00 0.00 69 S 8.01 4.14 0.00 4.03 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 70 Y 7.76 4.25 0.00 3.04 3.16 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 0.00 0.00 0.00 0.00 71 L 7.83 3.79 0.00 1.72 1.74 1.18 1.18 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 72 E 8.18 4.07 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 2.58 2.49 0.00 73 K 7.69 4.24 0.00 1.64 1.75 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.22 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.43 1.57 7.81 74 V 7.15 4.47 1.96 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 0.30 0.00 0.00 0.67 0.00 0.00 75 L 7.35 4.23 0.00 1.60 1.34 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00