NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 P 3.6720 0.0000 0.0000 62.0374 33.3735 174.5505 2 V 3.6893 7.6402 120.3908 62.4405 32.9463 174.3622 3 T 4.5029 8.7312 124.7507 63.2355 69.2554 172.7392 4 L 4.4009 8.8391 130.3025 53.4984 43.1671 175.2800 5 I 4.7195 8.8532 129.0386 60.5808 37.5512 175.0726 6 I 4.5247 8.9828 129.4902 60.3470 37.6656 174.9585 7 K 4.8872 8.8368 127.5055 54.6540 34.0503 176.8827 8 A 4.3967 8.3022 125.6745 51.4299 19.3972 176.5756 9 P 4.2975 0.0000 0.0000 65.2509 31.4393 177.5421 10 N 4.7676 8.1518 111.5569 52.3076 38.7384 174.6954 11 Q 3.4914 8.0159 117.6934 56.7700 28.1566 175.1175 12 K 3.9737 8.5286 118.1561 59.1602 32.4043 175.9961 13 Y 4.5589 7.8063 115.5138 56.2187 39.5846 175.9651 14 S 4.5231 8.3996 118.8937 57.8490 63.9516 173.1229 15 D 4.4147 8.5333 120.9218 54.3272 39.4964 176.2686 16 Q 4.3873 8.9891 127.5664 55.0861 29.9684 175.0133 17 T 4.4250 8.5335 118.5968 61.1624 68.7777 173.7263 18 I 4.2235 8.7074 130.5020 60.4445 38.0040 175.5627 19 S 4.9448 8.6853 123.4117 58.4012 62.8304 173.0099 20 C 5.0551 8.9685 120.2373 57.0015 33.5647 172.7578 21 F 4.7830 8.6421 117.4763 56.0017 40.1288 177.2210 22 L 4.0311 8.5265 121.0790 56.0305 42.0744 178.4665 23 N 4.0644 7.3620 118.3635 56.3535 38.9770 175.2344 24 W 4.5878 7.4065 116.8783 56.2446 30.2025 175.5710 25 T 4.7721 8.2607 110.9566 60.9198 70.9098 175.7179 26 V 3.7240 8.1332 120.1925 65.9009 31.3206 178.2475 27 G 3.5592 7.9893 105.0548 47.8798 0.0000 175.7994 28 K 3.9362 7.7558 121.3327 58.7308 31.8982 179.3613 29 L 3.9006 7.9678 120.8424 57.9388 42.0414 178.9451 30 K 3.9078 8.2649 119.7465 59.4905 31.9661 179.0168 31 T 3.7929 7.9468 116.2183 66.9276 68.3661 175.9763 32 H 4.0257 8.0618 120.0369 59.1394 29.6473 177.3586 33 L 3.9248 8.0712 121.0054 57.9373 41.3712 179.5781 34 S 4.1467 8.1657 114.5150 60.8263 62.3759 176.3573 35 N 4.4483 7.5203 118.7515 55.8567 38.8773 177.2150 36 V 3.9656 7.6403 110.4784 60.8828 32.4918 175.3272 37 Y 4.5100 7.7708 122.3594 55.0975 39.6380 174.5673 38 P 4.2437 0.0000 0.0000 65.1158 31.7665 177.4854 39 S 4.0818 7.4188 113.1990 59.0658 62.9217 173.5186 40 K 4.0444 8.0451 117.8902 55.5533 29.1483 172.8571 41 P 4.4707 0.0000 0.0000 61.6064 32.9129 177.7108 42 L 4.0076 8.3225 119.3173 55.5002 41.6867 178.0106 43 T 3.8388 8.5095 122.3290 66.4866 68.4820 176.1893 44 K 4.1109 7.9785 119.5418 59.6966 32.7311 178.1887 45 D 4.5515 7.8573 118.1630 55.2459 41.9084 177.2972 46 Q 4.1897 7.7798 117.9609 55.9328 29.6494 175.3933 47 R 4.7939 8.1907 119.1054 54.6269 35.5612 173.5410 48 L 4.9274 8.3903 119.7764 53.1623 44.1856 175.6862 49 V 4.6388 8.7648 124.5888 61.3927 34.0181 173.7532 50 Y 4.7389 8.9069 130.6499 56.1573 39.8947 175.2604 51 S 3.5408 9.4317 122.3024 59.6060 60.6142 172.6296 52 G 3.8799 8.2492 113.2634 45.8889 0.0000 175.5789 53 R 4.3523 7.9648 115.9890 54.9112 30.9920 174.4835 54 L 4.7931 8.1829 120.7566 53.7368 43.5161 175.7111 55 L 4.5980 8.7130 127.6714 52.7284 42.0639 174.8036 56 P 4.6588 0.0000 0.0000 62.2471 32.4940 177.2878 57 D 4.5348 8.7816 120.5452 55.5657 39.8829 177.1982 58 H 4.4126 8.1313 115.7671 57.6260 29.1691 175.6378 59 L 4.5030 7.0342 119.1511 54.1297 41.9726 175.7898 60 Q 4.5009 8.2279 118.7635 55.3287 30.0043 177.0183 61 L 3.9075 8.5729 122.6923 57.9192 41.5577 179.9702 62 K 3.7884 7.5765 118.3307 60.4973 31.9698 178.0527 63 D 4.2916 7.5231 118.0112 56.7967 41.0714 177.7729 64 I 4.1388 7.5200 118.0466 62.4028 37.8646 176.3550 65 L 4.1824 7.3919 118.2847 54.3880 41.7051 178.4527 66 R 3.9743 7.6563 123.0091 58.8638 30.3057 178.5717 67 K 3.9116 8.0941 116.4439 59.5797 32.3324 177.6816 68 Q 3.9879 8.1157 117.9094 57.5474 29.5911 175.6876 69 D 5.2191 7.6259 121.2852 55.2705 41.3099 173.9435 70 E 4.1656 7.7643 118.8502 59.2458 29.4814 175.1886 71 Y 5.3333 7.3237 116.4942 55.8016 41.7903 173.7187 72 H 4.8919 9.0098 118.3141 54.7986 33.3962 172.4296 73 M 4.8731 9.0604 122.3355 54.5372 32.0100 175.5254 74 V 4.7022 8.8474 124.8509 61.4121 34.3284 173.9748 75 H 5.1645 9.1498 125.3798 54.3634 30.3725 174.5210 76 L 4.6459 8.8243 126.5669 54.8747 43.4943 177.0915 77 V 4.1499 8.0619 123.2262 61.9618 31.1987 175.1438 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 P 0.00 3.67 0.00 1.59 0.96 0.00 3.53 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.89 0.00 2 V 7.64 3.69 2.14 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 1.04 0.00 0.00 0.83 0.00 0.00 3 T 8.73 4.50 4.33 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 0.00 0.00 0.00 1.26 0.00 0.00 4 L 8.84 4.40 0.00 1.80 1.74 0.98 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 5 I 8.85 4.72 2.09 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.75 0.99 0.00 0.00 6 I 8.98 4.52 1.87 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 1.45 1.10 0.67 0.00 0.00 7 K 8.84 4.89 0.00 1.45 1.62 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.81 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.38 7.81 8 A 8.30 4.40 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 9 P 0.00 4.30 0.00 2.10 2.21 0.00 3.83 0.00 0.00 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.26 0.00 10 N 8.15 4.77 0.00 2.71 2.84 0.00 0.00 6.90 7.71 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 11 Q 8.02 3.49 0.00 2.20 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.96 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 12 K 8.53 3.97 0.00 1.76 1.93 0.00 1.58 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.36 1.10 7.81 13 Y 7.81 4.56 0.00 3.22 2.83 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 14 S 8.40 4.52 0.00 3.91 3.88 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 15 D 8.53 4.41 0.00 2.73 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 16 Q 8.99 4.39 0.00 2.42 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 7.03 0.00 0.00 0.00 0.00 0.00 2.55 2.46 0.00 17 T 8.53 4.42 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 1.24 0.00 0.00 18 I 8.71 4.22 2.07 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.91 1.03 0.00 0.00 19 S 8.69 4.94 0.00 3.84 3.93 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 20 C 8.97 5.06 0.00 3.39 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 21 F 8.64 4.78 0.00 2.01 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.53 4.03 0.00 1.67 1.75 0.90 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 23 N 7.36 4.06 0.00 2.45 2.18 0.00 0.00 5.77 7.58 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 24 W 7.41 4.59 0.00 3.57 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 25 T 8.26 4.77 4.53 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 1.33 0.00 0.00 26 V 8.13 3.72 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 1.03 0.00 0.00 0.97 0.00 0.00 27 G 7.99 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.76 3.94 0.00 1.88 1.55 0.00 1.55 0.00 0.00 1.61 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.40 7.81 29 L 7.97 3.90 0.00 1.99 1.69 0.98 1.02 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 30 K 8.26 3.91 0.00 1.97 1.93 0.00 1.75 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.43 7.81 31 T 7.95 3.79 4.31 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 1.14 0.00 0.00 32 H 8.06 4.03 0.00 3.04 3.29 0.00 5.78 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 L 8.07 3.92 0.00 1.81 1.55 0.84 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.17 4.15 0.00 3.98 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 35 N 7.52 4.45 0.00 2.75 2.80 0.00 0.00 6.90 8.92 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 36 V 7.64 3.97 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 0.55 0.00 0.00 0.90 0.00 0.00 37 Y 7.77 4.51 0.00 2.97 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 38 P 0.00 4.24 0.00 2.07 2.02 0.00 2.58 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 1.29 1.64 0.00 39 S 7.42 4.08 0.00 3.47 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 40 K 8.05 4.04 0.00 1.94 1.86 0.00 1.70 0.00 0.00 1.60 0.00 0.00 3.01 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.55 1.39 7.81 41 P 0.00 4.47 0.00 2.28 2.08 0.00 3.80 0.00 0.00 3.83 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 42 L 8.32 4.01 0.00 1.71 1.69 0.96 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 43 T 8.51 3.84 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 1.18 0.00 0.00 44 K 7.98 4.11 0.00 1.90 1.94 0.00 1.56 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.40 1.53 7.81 45 D 7.86 4.55 0.00 2.66 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 46 Q 7.78 4.19 0.00 2.03 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.87 0.00 0.00 0.00 0.00 0.00 2.60 2.44 0.00 47 R 8.19 4.79 0.00 1.70 1.76 0.00 3.09 0.00 0.00 3.34 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 48 L 8.39 4.93 0.00 1.58 1.58 0.91 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 49 V 8.76 4.64 2.24 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 1.04 0.00 0.00 0.95 0.00 0.00 50 Y 8.91 4.74 0.00 3.04 2.84 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 0.00 0.00 0.00 51 S 9.43 3.54 0.00 3.49 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 G 8.25 3.88 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 0.00 0.00 0.00 53 R 7.96 4.35 0.00 2.07 2.08 0.00 2.82 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.65 0.00 54 L 8.18 4.79 0.00 1.68 1.61 0.95 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 55 L 8.71 4.60 0.00 1.62 1.60 0.88 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 56 P 0.00 4.66 0.00 2.12 2.19 0.00 3.65 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.96 0.00 57 D 8.78 4.53 0.00 2.86 2.84 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 0.00 0.00 0.00 58 H 8.13 4.41 0.00 3.27 3.47 0.00 5.51 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 L 7.03 4.50 0.00 1.98 1.76 0.88 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 60 Q 8.23 4.50 0.00 2.17 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.94 6.87 0.00 0.00 0.00 0.00 0.00 2.44 2.46 0.00 61 L 8.57 3.91 0.00 1.85 1.67 1.08 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 62 K 7.58 3.79 0.00 1.93 2.07 0.00 1.31 0.00 0.00 1.55 0.00 0.00 2.88 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.41 1.46 7.81 63 D 7.52 4.29 0.00 2.59 2.80 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 0.00 0.00 0.00 64 I 7.52 4.14 1.67 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.54 0.96 0.00 0.00 65 L 7.39 4.18 0.00 1.49 0.97 0.68 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 66 R 7.66 3.97 0.00 2.00 1.89 0.00 3.26 0.00 0.00 3.16 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.72 0.00 67 K 8.09 3.91 0.00 1.82 1.89 0.00 1.82 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.63 1.44 7.81 68 Q 8.12 3.99 0.00 1.89 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.71 6.08 0.00 0.00 0.00 0.00 0.00 1.86 2.19 0.00 69 D 7.63 5.22 0.00 3.02 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 70 E 7.76 4.17 0.00 2.14 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 2.60 2.42 0.00 71 Y 7.32 5.33 0.00 2.94 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 72 H 9.01 4.89 0.00 3.03 3.14 0.00 5.60 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 M 9.06 4.87 0.00 2.15 2.21 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 2.59 2.59 0.00 74 V 8.85 4.70 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 1.20 0.00 0.00 1.04 0.00 0.00 75 H 9.15 5.16 0.00 3.13 3.23 0.00 5.68 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 L 8.82 4.65 0.00 1.64 1.45 0.90 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 77 V 8.06 4.15 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 0.77 0.00 0.00 0.94 0.00 0.00