NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4009 8.3044 120.3481 54.5486 34.6785 176.0491 2 S 4.5131 7.6533 112.1962 57.2658 64.2688 172.6494 3 I 3.8845 8.3327 124.9514 62.0860 39.7368 176.5010 4 W 5.1357 7.9892 119.9571 54.7369 32.2638 174.7175 5 K 4.6092 8.7487 121.3562 55.0767 36.0538 174.1572 6 E 4.9883 8.7191 124.3382 54.5356 31.2102 174.5804 7 A 4.7259 8.3014 127.5673 49.8437 23.3136 173.9072 8 K 4.9540 8.2547 119.5920 54.7237 34.6936 175.9990 9 D 4.7287 9.2757 127.0348 53.5860 42.4410 176.2151 10 A 4.1105 8.6244 121.3686 54.6467 18.3836 178.5971 11 S 4.6771 8.1039 110.0195 58.2429 63.3428 174.1219 12 G 3.8850 8.1256 107.4667 46.6226 0.0000 174.1643 13 R 4.5002 8.0596 118.7245 55.1869 31.7446 175.9219 14 I 4.6917 8.5800 125.6215 61.1740 37.9261 174.9732 15 Y 4.5319 8.2314 124.6911 55.2413 41.8151 173.7537 16 Y 5.3838 8.2713 119.4185 57.5113 39.8870 173.7024 17 Y 5.4474 9.1132 126.1923 55.7645 41.9734 173.8093 18 N 4.3827 9.1436 126.3651 52.4000 39.1122 175.5994 19 T 3.8756 7.5461 115.2745 62.0005 70.1723 176.9660 20 L 3.8514 7.8509 122.5444 57.4788 41.5174 178.0725 21 T 4.3037 7.6086 104.0759 60.3923 69.3196 174.0530 22 K 4.0706 7.1767 118.8090 57.7241 30.2623 175.5445 23 K 4.7624 7.5560 117.5029 55.4677 34.2776 175.8247 24 S 5.4185 8.5218 115.3878 57.4967 66.1988 172.7700 25 T 4.8547 8.9571 114.8689 61.7939 70.8362 173.6708 26 W 4.6762 9.0977 121.4192 55.9494 31.5567 175.6122 27 E 4.4689 8.0688 117.5701 53.7546 30.5147 175.2849 28 K 4.0084 8.6014 124.7825 55.9325 32.5905 174.6614 29 P 4.2928 0.0000 0.0000 62.0938 32.2022 177.4743 30 K 3.8374 8.8735 121.5115 60.0967 31.6306 179.0440 31 E 4.7256 8.1397 119.7736 58.2201 29.3736 177.9310 32 L 4.0256 8.1906 119.3936 56.6908 41.1234 177.7100 33 I 4.1686 7.4605 118.7896 62.6606 37.7509 177.2415 34 S 4.3052 8.5666 114.7905 59.8852 63.1325 176.2258 35 Q 3.8767 7.5214 123.9730 59.3374 29.0157 177.3056 36 E 3.9639 8.2315 119.0232 59.8167 29.4055 179.3121 37 E 4.0296 7.7614 118.2183 59.0618 29.2241 178.8375 38 L 4.1031 8.2415 120.4068 57.1590 41.8462 178.5237 39 L 3.8581 7.6331 118.4445 56.8714 41.9575 178.4770 40 L 4.0690 7.9040 119.0728 57.9735 41.6391 179.0646 41 R 3.7660 7.6903 117.8569 59.8412 29.7182 177.6305 42 E 3.7833 7.2394 117.1547 59.4757 29.6223 178.1666 43 N 4.6375 7.5433 112.5190 53.0364 39.3205 175.7438 44 G 3.8289 7.9780 108.5221 45.3078 0.0000 173.2495 45 W 4.7843 8.0574 118.3444 54.7248 31.6245 176.1459 46 K 4.8271 8.8027 119.6509 54.6310 35.9884 175.0362 47 A 5.2835 8.5779 123.1690 50.5266 21.6050 175.3621 48 A 4.5153 7.9279 121.5723 51.0047 23.4281 174.6294 49 K 5.3384 8.4811 118.9806 55.3132 36.0733 175.5696 50 T 4.5454 8.9736 115.1544 60.0190 71.0495 175.4677 51 A 4.0185 8.6526 123.5433 55.0102 18.4232 177.5551 52 D 4.6539 8.1485 113.8643 54.1138 41.1457 176.6562 53 G 3.9480 8.1354 103.4725 45.4625 0.0000 174.2767 54 K 4.2694 8.1896 120.6887 56.1280 33.0510 176.3880 55 V 4.5824 8.6348 126.4799 62.3586 32.4302 174.6534 56 Y 4.5744 8.9452 126.3837 55.2659 41.2796 173.8251 57 Y 5.7855 8.8049 120.1855 55.9894 40.9332 174.3403 58 Y 5.7086 8.4942 119.9707 55.7715 42.3553 173.3717 59 N 4.4230 8.7968 120.6856 51.4550 39.7339 173.7569 60 P 4.6168 0.0000 0.0000 64.0445 31.7567 177.0832 61 T 4.1383 7.3850 112.1110 63.0988 67.8517 174.9563 62 T 4.3225 7.4650 111.8441 60.6786 68.5333 173.1862 63 R 3.9539 7.8539 117.9075 58.1841 28.3050 175.6983 64 E 4.9253 7.7708 115.9115 55.2483 32.5336 176.4580 65 T 5.3182 8.6021 111.9677 60.1828 71.3485 173.0117 66 S 4.7631 9.4675 120.9292 56.1550 65.8448 174.1864 67 W 4.8339 9.0458 124.8235 57.0302 29.3396 176.1630 68 T 4.8130 7.5914 106.5870 60.2757 70.4502 172.9870 69 I 2.8622 8.2193 124.3893 60.8764 37.1229 174.2584 70 P 3.7609 0.0000 0.0000 62.1443 31.6061 176.2921 71 A 3.5286 8.0385 125.0734 52.1815 18.5214 177.2066 72 F 4.9171 7.9377 122.4318 55.3568 39.5460 175.2405 73 E 4.0956 8.5506 124.9221 55.5212 29.9340 177.1026 74 K 3.9280 8.5009 119.5613 56.5815 31.7346 177.5321 75 K 4.1634 8.5542 122.3328 57.0424 32.4660 176.9991 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 8.30 4.40 0.00 1.96 1.94 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.51 0.00 2 S 7.65 4.51 0.00 3.87 3.65 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 3 I 8.33 3.88 1.69 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.72 0.38 0.00 0.00 4 W 7.99 5.14 0.00 2.99 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 5 K 8.75 4.61 0.00 1.83 1.50 0.00 1.49 0.00 0.00 1.61 0.00 0.00 2.97 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.58 1.48 7.81 6 E 8.72 4.99 0.00 1.99 1.83 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 2.27 2.65 0.00 7 A 8.30 4.73 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.25 4.95 0.00 1.75 1.71 0.00 1.80 0.00 0.00 1.65 0.00 0.00 2.81 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.33 1.44 7.81 9 D 9.28 4.73 0.00 3.17 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.62 4.11 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 11 S 8.10 4.68 0.00 3.90 3.89 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 12 G 8.13 3.89 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 0.00 0.00 0.00 13 R 8.06 4.50 0.00 2.27 2.34 0.00 3.27 0.00 0.00 3.40 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.83 0.00 14 I 8.58 4.69 1.90 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 1.47 0.78 0.97 0.00 0.00 15 Y 8.23 4.53 0.00 1.90 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 16 Y 8.27 5.38 0.00 2.86 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 17 Y 9.11 5.45 0.00 3.23 2.77 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 18 N 9.14 4.38 0.00 1.44 2.05 0.00 0.00 5.96 7.43 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 19 T 7.55 3.88 4.11 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 0.68 0.00 0.00 20 L 7.85 3.85 0.00 1.53 1.62 0.82 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 21 T 7.61 4.30 4.18 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 0.00 0.00 0.00 1.10 0.00 0.00 22 K 7.18 4.07 0.00 1.99 2.05 0.00 1.57 0.00 0.00 1.70 0.00 0.00 3.12 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.64 7.81 23 K 7.56 4.76 0.00 1.66 1.82 0.00 1.69 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.59 1.52 7.81 24 S 8.52 5.42 0.00 3.91 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 25 T 8.96 4.85 4.60 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 1.23 0.00 0.00 26 W 9.10 4.68 0.00 3.21 3.23 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 0.00 27 E 8.07 4.47 0.00 1.94 1.86 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 2.24 2.34 0.00 28 K 8.60 4.01 0.00 1.92 1.81 0.00 1.86 0.00 0.00 1.80 0.00 0.00 3.09 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.37 1.63 7.81 29 P 0.00 4.29 0.00 1.93 1.78 0.00 3.02 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.19 0.00 30 K 8.87 3.84 0.00 1.80 1.90 0.00 1.68 0.00 0.00 1.75 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.54 1.53 7.81 31 E 8.14 4.73 0.00 2.13 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 0.00 2.49 2.35 0.00 32 L 8.19 4.03 0.00 1.45 1.51 0.61 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 33 I 7.46 4.17 1.97 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 1.71 0.88 0.94 0.00 0.00 34 S 8.57 4.31 0.00 4.00 4.11 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 35 Q 7.52 3.88 0.00 2.11 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 36 E 8.23 3.96 0.00 2.08 1.98 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 2.34 2.41 0.00 37 E 7.76 4.03 0.00 2.26 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 0.00 2.36 2.48 0.00 38 L 8.24 4.10 0.00 1.91 1.68 0.89 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 39 L 7.63 3.86 0.00 1.80 1.49 1.06 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 40 L 7.90 4.07 0.00 2.03 1.85 0.88 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 41 R 7.69 3.77 0.00 1.94 1.90 0.00 3.25 0.00 0.00 3.04 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.78 0.00 42 E 7.24 3.78 0.00 1.91 1.81 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 2.26 2.45 0.00 43 N 7.54 4.64 0.00 2.96 2.90 0.00 0.00 6.91 5.47 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 44 G 7.98 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 0.00 0.00 0.00 45 W 8.06 4.78 0.00 3.09 3.10 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 46 K 8.80 4.83 0.00 1.24 1.52 0.00 1.46 0.00 0.00 1.54 0.00 0.00 2.78 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.10 0.91 7.81 47 A 8.58 5.28 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 48 A 7.93 4.52 0.96 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 0.00 0.00 49 K 8.48 5.34 0.00 1.76 1.70 0.00 1.81 0.00 0.00 1.90 0.00 0.00 2.80 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.38 1.58 7.81 50 T 8.97 4.55 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 1.21 0.00 0.00 51 A 8.65 4.02 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.15 4.65 0.00 2.65 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.14 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 0.00 0.00 0.00 54 K 8.19 4.27 0.00 1.95 2.33 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.69 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.46 1.44 7.81 55 V 8.63 4.58 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 0.59 0.00 0.00 1.05 0.00 0.00 56 Y 8.95 4.57 0.00 2.37 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 0.00 0.00 0.00 0.00 57 Y 8.80 5.79 0.00 2.80 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 58 Y 8.49 5.71 0.00 3.31 3.10 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 59 N 8.80 4.42 0.00 1.44 2.11 0.00 0.00 5.19 6.27 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 60 P 0.00 4.62 0.00 2.00 2.12 0.00 3.49 0.00 0.00 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.46 0.00 61 T 7.38 4.14 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 1.05 0.00 0.00 62 T 7.46 4.32 4.15 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 0.00 0.00 0.00 0.99 0.00 0.00 63 R 7.85 3.95 0.00 2.00 2.00 0.00 3.38 0.00 0.00 3.26 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.74 0.00 64 E 7.77 4.93 0.00 1.74 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 0.00 2.34 2.41 0.00 65 T 8.60 5.32 4.18 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 0.00 0.00 0.00 1.28 0.00 0.00 66 S 9.47 4.76 0.00 3.64 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 W 9.05 4.83 0.00 3.37 3.22 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 68 T 7.59 4.81 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 1.33 0.00 0.00 69 I 8.22 2.86 1.54 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.47 0.60 0.00 0.00 70 P 0.00 3.76 0.00 1.54 1.69 0.00 2.98 0.00 0.00 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 1.18 0.00 71 A 8.04 3.53 1.08 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 0.00 0.00 72 F 7.94 4.92 0.00 3.02 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 73 E 8.55 4.10 0.00 1.97 1.92 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 2.33 2.41 0.00 74 K 8.50 3.93 0.00 1.75 1.82 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.45 7.81 75 K 8.55 4.16 0.00 1.85 1.80 0.00 1.72 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.40 1.43 7.81