NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9585 8.3544 109.7387 45.7822 0.0000 172.6645 2 S 4.3827 8.1581 113.8491 54.2316 65.3547 171.9408 3 S 4.1736 8.7624 119.7724 58.6085 64.1601 174.1802 4 G 3.8059 8.2703 108.9482 45.1582 0.0000 175.7049 5 S 4.4905 7.6859 114.2949 56.9783 63.5177 174.6237 6 S 4.6711 8.5044 122.4601 56.5914 63.6859 174.7354 7 G 4.1528 8.4138 114.6470 44.3489 0.0000 171.8123 8 K 4.6214 8.5442 122.1557 56.4864 33.5719 177.5599 9 R 4.1794 7.9985 119.5882 56.1644 28.0886 175.6868 10 K 4.6476 8.1115 121.0913 54.3258 35.6190 176.1423 11 T 4.5756 8.0257 110.3901 59.6368 71.7781 175.2496 12 K 3.7856 8.5988 124.7054 60.0203 31.9152 178.3772 13 E 3.8670 7.9978 116.7408 59.5691 29.6653 178.7856 14 Q 4.0379 7.7884 117.3360 59.1581 28.8581 179.1766 15 L 3.5182 8.1328 119.9295 57.4558 41.0854 179.2582 16 A 3.7921 8.0613 121.1510 55.4538 18.0515 179.8503 17 I 3.7401 7.1279 116.8458 63.8924 37.2683 178.5808 18 L 3.8386 7.1866 119.6406 57.5747 41.2568 178.8779 19 K 3.2310 7.7605 118.7073 59.7590 31.6782 179.1360 20 S 4.1857 7.6961 111.8665 61.0519 62.2818 176.0672 21 F 4.0153 8.7071 123.9436 61.3170 39.2769 176.5798 22 F 4.9430 9.0236 119.9836 61.9099 38.8560 176.9696 23 L 4.2289 8.0470 116.5950 58.2676 41.6193 179.3936 24 Q 4.3488 7.6656 116.4237 57.9890 28.6259 176.4036 25 C 4.4505 8.5796 119.9661 58.6019 33.1347 174.1034 26 Q 3.6020 8.8017 127.1407 56.9278 28.5495 177.4439 27 W 4.9198 8.0169 115.2310 54.5928 32.4137 174.4524 28 A 4.5671 8.1126 124.6210 50.3081 20.9549 176.1532 29 R 4.4684 7.6074 118.9883 54.5433 31.6468 177.9011 30 R 4.2781 8.3599 116.5686 58.9587 30.2198 178.8465 31 E 4.4354 8.0765 116.0528 58.1103 30.4011 177.7442 32 D 4.6111 7.8250 118.4064 56.6468 41.4158 177.8300 33 Y 4.2272 7.7123 117.5981 61.4413 37.2735 178.7214 34 Q 4.0190 7.6659 118.6588 59.6426 28.2810 179.4972 35 K 4.1066 8.1806 121.0738 59.3080 32.3478 178.6820 36 L 4.0152 7.8762 119.2954 57.8811 41.0473 178.7454 37 E 4.3875 7.8010 119.4632 57.3396 29.3279 177.5531 38 Q 4.3181 8.3882 118.3396 57.5904 29.9407 176.3774 39 I 4.1261 7.5888 112.7655 62.5440 38.6206 177.0396 40 T 4.2735 8.4189 109.9598 60.7663 69.3102 175.5998 41 G 3.9241 7.9487 108.2952 45.6962 0.0000 172.8194 42 L 4.7130 7.2084 118.7746 51.4539 44.1546 174.5198 43 P 4.2674 0.0000 0.0000 63.1222 32.2411 177.4639 44 R 3.8725 8.7949 120.6623 59.2852 29.7326 177.7432 45 P 4.4061 0.0000 0.0000 65.1955 31.4320 178.1253 46 E 4.1240 8.1511 118.3526 58.5259 29.5584 178.6756 47 I 3.9789 7.4346 119.4262 63.9993 37.4201 177.6598 48 I 3.2969 7.5713 119.6547 64.5792 37.3488 177.8134 49 Q 4.1259 7.7280 118.5981 58.8104 28.7808 177.6692 50 W 4.1789 7.7837 128.4852 60.9083 30.7803 177.5625 51 F 3.9868 8.8451 117.3984 60.7311 38.2067 177.8866 52 G 3.5347 7.7390 103.4665 47.9996 0.0000 174.7238 53 D 4.4200 7.8691 120.6762 56.9859 41.2113 178.0598 54 T 3.1349 7.2229 116.3277 66.5352 68.1446 176.4011 55 R 3.9204 7.3712 119.0673 59.8767 30.0955 177.7530 56 Y 4.1884 7.7404 118.2498 60.8558 38.6012 177.8226 57 A 2.9980 7.3218 120.2913 55.1168 18.2437 178.7242 58 L 3.4440 7.0713 116.7414 58.4023 42.0769 178.5336 59 K 3.8534 7.9847 118.5835 60.3132 32.1337 177.9159 60 H 4.3377 7.7990 114.8232 56.4698 29.0029 175.9265 61 G 3.9259 8.4118 109.0044 46.0443 0.0000 174.9401 62 Q 4.0726 7.6376 118.8766 57.5889 29.6612 177.2508 63 L 3.6191 7.4183 115.8062 55.2895 41.7929 177.1851 64 K 4.3850 8.3675 120.7791 56.7806 34.0691 177.2048 65 W 4.7257 7.4691 115.7182 57.9496 29.0334 176.6798 66 F 4.0344 7.2923 120.2100 58.3443 39.4883 174.2894 67 R 3.6508 7.2898 119.2330 57.6088 28.3434 175.7872 68 D 4.9820 7.7467 113.9682 53.1994 40.1744 175.7946 69 N 4.3394 8.2338 116.0511 54.5594 37.7916 173.7395 70 A 4.4368 8.5234 118.9559 52.9916 21.2665 176.1032 71 S 4.7773 7.9895 107.1596 56.5091 65.2944 174.1837 72 G 3.9815 8.1176 112.9792 42.7279 0.0000 171.4257 73 P 4.4552 0.0000 0.0000 62.8515 32.4213 175.9666 74 S 4.5738 7.8966 112.3353 58.5182 64.8738 175.3234 75 S 4.6045 8.3407 113.8356 56.7601 65.4959 174.2574 76 G 3.7218 8.6571 111.1061 45.9572 0.0000 173.3134 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 G 8.35 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 0.00 0.00 0.00 2 S 8.16 4.38 0.00 3.87 3.68 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 3 S 8.76 4.17 0.00 4.01 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 4 G 8.27 3.81 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 0.00 0.00 0.00 0.00 0.00 0.00 5 S 7.69 4.49 0.00 3.85 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 6 S 8.50 4.67 0.00 3.84 3.80 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 7 G 8.41 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 0.00 0.00 0.00 0.00 8 K 8.54 4.62 0.00 1.84 1.86 0.00 1.48 0.00 0.00 1.73 0.00 0.00 2.88 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.30 1.50 7.81 9 R 8.00 4.18 0.00 1.82 1.95 0.00 3.15 0.00 0.00 3.22 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 10 K 8.11 4.65 0.00 1.70 1.62 0.00 1.83 0.00 0.00 1.65 0.00 0.00 3.08 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.28 1.51 7.81 11 T 8.03 4.58 4.20 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 0.00 0.00 0.00 1.23 0.00 0.00 12 K 8.60 3.79 0.00 1.77 1.86 0.00 1.68 0.00 0.00 1.77 0.00 0.00 2.93 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.47 1.50 7.81 13 E 8.00 3.87 0.00 1.92 1.94 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 2.28 2.37 0.00 14 Q 7.79 4.04 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.70 6.75 0.00 0.00 0.00 0.00 0.00 2.50 2.34 0.00 15 L 8.13 3.52 0.00 1.64 1.53 0.98 0.50 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 16 A 8.06 3.79 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.13 3.74 1.90 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.51 0.89 0.00 0.00 18 L 7.19 3.84 0.00 0.88 0.13 -0.56 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 19 K 7.76 3.23 0.00 1.32 0.77 0.00 0.98 0.00 0.00 0.61 0.00 0.00 2.45 0.00 0.00 2.72 0.00 0.00 0.00 0.00 0.30 0.96 7.81 20 S 7.70 4.19 0.00 3.92 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 F 8.71 4.02 0.00 3.42 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 22 F 9.02 4.94 0.00 3.70 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 23 L 8.05 4.23 0.00 1.90 1.70 1.13 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 0.00 0.00 0.00 0.00 0.00 0.00 24 Q 7.67 4.35 0.00 1.86 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.66 0.00 0.00 0.00 0.00 0.00 2.48 2.38 0.00 25 C 8.58 4.45 0.00 2.79 2.87 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.80 3.60 0.00 2.25 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.94 6.57 0.00 0.00 0.00 0.00 0.00 2.07 1.26 0.00 27 W 8.02 4.92 0.00 3.24 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.11 4.57 -0.19 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 0.00 0.00 0.00 29 R 7.61 4.47 0.00 1.87 1.86 0.00 3.15 0.00 0.00 3.32 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 30 R 8.36 4.28 0.00 1.94 2.06 0.00 3.17 0.00 0.00 3.40 7.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.76 0.00 31 E 8.08 4.44 0.00 1.96 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 2.31 2.34 0.00 32 D 7.82 4.61 0.00 2.72 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.71 4.23 0.00 3.00 2.91 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 34 Q 7.67 4.02 0.00 2.49 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.85 0.00 0.00 0.00 0.00 0.00 2.46 2.44 0.00 35 K 8.18 4.11 0.00 1.90 2.11 0.00 1.82 0.00 0.00 1.77 0.00 0.00 3.05 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.48 1.52 7.81 36 L 7.88 4.02 0.00 1.93 1.67 0.67 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 37 E 7.80 4.39 0.00 2.20 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 0.00 2.43 2.31 0.00 38 Q 8.39 4.32 0.00 2.03 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.63 0.00 0.00 0.00 0.00 0.00 2.30 2.34 0.00 39 I 7.59 4.13 1.86 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 1.87 0.89 0.93 0.00 0.00 40 T 8.42 4.27 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 1.14 0.00 0.00 41 G 7.95 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.21 4.71 0.00 1.62 1.50 0.84 1.00 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 43 P 0.00 4.27 0.00 2.15 1.98 0.00 3.78 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 2.10 2.12 0.00 44 R 8.79 3.87 0.00 1.78 1.93 0.00 3.13 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.72 0.00 45 P 0.00 4.41 0.00 2.13 2.07 0.00 3.47 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 2.09 2.10 0.00 46 E 8.15 4.12 0.00 2.04 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 2.30 2.36 0.00 47 I 7.43 3.98 1.88 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 1.56 1.01 1.12 0.00 0.00 48 I 7.57 3.30 1.64 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.36 0.82 0.00 0.00 49 Q 7.73 4.13 0.00 2.34 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.72 0.00 0.00 0.00 0.00 0.00 2.37 2.39 0.00 50 W 7.78 4.18 0.00 3.66 3.42 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 51 F 8.85 3.99 0.00 3.56 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 52 G 7.74 3.53 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 0.00 53 D 7.87 4.42 0.00 2.67 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 54 T 7.22 3.13 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 55 R 7.37 3.92 0.00 1.95 1.99 0.00 2.80 0.00 0.00 2.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.72 0.00 56 Y 7.74 4.19 0.00 2.90 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 57 A 7.32 3.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 L 7.07 3.44 0.00 1.16 1.74 -0.46 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 59 K 7.98 3.85 0.00 1.75 2.08 0.00 1.77 0.00 0.00 1.54 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.68 7.81 60 H 7.80 4.34 0.00 3.03 3.22 0.00 5.67 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 G 8.41 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 0.00 0.00 0.00 62 Q 7.64 4.07 0.00 1.75 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.62 0.00 0.00 0.00 0.00 0.00 2.17 2.09 0.00 63 L 7.42 3.62 0.00 1.10 0.80 0.55 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 64 K 8.37 4.39 0.00 1.89 1.93 0.00 1.65 0.00 0.00 2.02 0.00 0.00 3.12 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.59 1.47 7.81 65 W 7.47 4.73 0.00 3.67 3.30 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.29 4.03 0.00 2.18 2.61 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 67 R 7.29 3.65 0.00 2.10 2.32 0.00 3.11 0.00 0.00 3.43 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.66 0.00 68 D 7.75 4.98 0.00 2.81 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 69 N 8.23 4.34 0.00 2.82 2.89 0.00 0.00 5.98 7.26 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 70 A 8.52 4.44 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 71 S 7.99 4.78 0.00 3.80 3.73 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 72 G 8.12 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 73 P 0.00 4.46 0.00 2.18 2.07 0.00 3.82 0.00 0.00 3.72 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 74 S 7.90 4.57 0.00 3.93 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 S 8.34 4.60 0.00 3.94 3.81 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 0.00 0.00 0.00 76 G 8.66 3.72 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 0.00 0.00 0.00