NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 L 4.3062 8.1849 120.6286 54.4399 43.1574 177.4050 6 R 4.5246 8.0767 119.6977 54.6827 31.6639 175.3116 7 C 4.3283 9.5055 117.0247 58.5682 41.3962 173.6379 8 Q 4.0803 10.0268 123.2417 56.4843 29.3806 175.1342 9 C 4.8025 9.0458 116.3438 55.3959 41.3758 173.8419 10 I 3.9090 8.4415 126.1536 63.5885 37.3041 175.9834 11 K 4.5505 7.5969 116.0466 56.1242 34.8188 174.5059 12 T 4.8051 8.1262 109.6600 59.8235 71.0894 173.2839 13 Y 4.3506 8.9489 125.3290 57.5386 39.0807 175.4610 14 S 4.8545 8.0660 120.5059 57.8905 63.8975 173.5539 15 K 4.2100 6.6701 120.7939 53.6858 33.7717 174.3317 16 P 2.9700 0.0000 0.0000 62.4946 31.7135 175.1612 17 F 4.9497 7.3766 113.6586 55.9539 40.6601 173.1767 18 H 4.3853 9.2451 121.6026 55.0327 30.4666 174.3902 19 P 4.5412 0.0000 0.0000 64.8509 31.2911 178.1275 20 K 4.1227 8.1423 117.4984 59.0576 32.8713 177.5833 21 F 4.7190 8.0185 117.3551 57.5810 39.3038 174.8629 22 I 4.8338 7.6794 122.7104 59.6997 38.2560 175.4558 23 K 4.8560 8.8852 122.6349 56.7830 34.5685 175.7768 24 E 4.8436 7.8181 121.0777 54.6319 33.2980 173.1659 25 L 5.0683 8.5681 127.2270 53.1656 45.2440 175.2657 26 R 4.6310 9.2880 125.9019 54.4732 33.3240 173.7729 27 V 4.7821 8.5802 125.8284 61.2488 33.8595 174.4237 28 I 4.4461 8.6717 129.8613 59.2191 39.1393 175.1456 29 E 4.4507 8.8478 128.7720 55.7546 30.3090 176.5867 30 S 4.4539 8.4788 119.8517 58.8826 64.0054 174.4856 31 G 3.9738 7.9643 106.4770 45.7229 0.0000 171.8980 32 P 4.2749 0.0000 0.0000 65.6691 31.6096 177.6097 33 H 4.3588 8.1915 113.6098 58.2861 29.0895 175.8570 34 C 4.7343 7.4134 117.3743 55.3512 46.8286 174.3327 35 A 3.7948 8.7760 129.9139 54.0394 18.3873 176.5944 36 N 5.1287 7.6602 112.1188 51.4433 41.4950 174.8042 37 T 4.4053 8.4114 118.2365 63.6890 69.4607 173.8924 38 E 4.8131 9.2317 124.9636 54.5188 33.5700 174.9527 39 I 4.9046 8.2916 122.9258 59.6405 40.5939 174.3173 40 I 4.8917 9.0868 128.4389 59.5735 39.9762 175.1032 41 V 4.7679 9.0503 120.7306 59.3512 34.9610 174.5913 42 K 4.8142 8.7160 125.7121 54.7718 34.1060 176.0851 43 L 4.7524 9.0317 127.9994 53.9884 42.5641 178.1454 44 S 4.2377 9.3228 117.0613 61.9762 62.8079 176.3159 45 D 4.5911 8.0516 116.3367 53.3748 39.5165 177.1080 46 G 3.9295 8.5011 109.3808 45.4521 0.0000 174.3073 47 R 4.2020 7.9531 118.9243 55.9385 30.8667 175.0308 48 E 5.2359 8.3062 118.1360 54.8122 32.9207 175.3398 49 L 4.9111 8.7553 120.6700 53.4604 46.8213 174.5987 50 C 5.4584 8.7709 117.3100 55.4750 42.9020 172.9810 51 L 5.2120 8.6428 121.8387 52.8733 45.2383 175.9912 52 D 4.5558 8.3571 121.2602 52.3252 41.1116 175.4671 53 P 4.2594 0.0000 0.0000 65.2390 31.3914 177.7336 54 K 4.0994 8.6837 118.3327 58.5436 32.5464 178.0672 55 E 4.0691 7.8174 119.5198 55.9181 30.9197 177.6046 56 N 4.3166 8.7735 121.2273 56.2018 38.6703 177.6930 57 W 4.2647 8.0337 117.7130 59.3763 28.2515 178.4628 58 V 2.7447 6.5275 118.5026 65.6097 30.9334 177.7640 59 Q 3.9182 7.7128 117.6870 59.1572 28.5216 179.2663 60 R 3.9631 8.0487 119.0065 59.1068 30.0045 179.3282 61 V 3.5761 8.0469 118.3481 65.8271 31.4438 178.2264 62 V 3.6186 8.0658 118.4346 66.0121 31.4067 177.5633 63 E 3.9340 8.1999 118.9654 59.2451 29.4654 178.9867 64 K 3.9677 8.0831 118.4714 59.3512 32.0802 178.8674 65 F 4.1909 8.4177 121.0829 61.6426 39.2614 177.2254 66 L 3.6936 8.3007 118.5335 57.5611 41.1385 179.4936 67 K 3.9080 7.7936 118.8729 59.5558 32.3379 178.4609 68 R 3.8690 8.1126 119.1143 59.1618 29.8925 178.1170 69 A 3.9115 8.2309 122.1070 54.2922 18.0992 179.3626 70 E 3.8697 7.9644 115.5974 58.6820 29.9502 178.1076 71 N 4.8936 7.7231 116.0640 52.2353 38.0690 174.9545 72 S 4.3396 7.7484 120.3985 59.8628 63.0805 174.5061 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 5 L 8.18 4.31 0.00 1.63 1.68 0.92 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 6 R 8.08 4.52 0.00 1.89 1.92 0.00 3.28 0.00 0.00 2.41 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 7 C 9.51 4.33 0.00 2.97 3.19 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 8 Q 10.03 4.08 0.00 2.07 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.64 0.00 0.00 0.00 0.00 0.00 2.33 2.45 0.00 9 C 9.05 4.80 0.00 3.05 3.04 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 10 I 8.44 3.91 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.76 0.92 0.00 0.00 11 K 7.60 4.55 0.00 1.85 1.76 0.00 1.58 0.00 0.00 1.79 0.00 0.00 3.09 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.35 1.47 7.81 12 T 8.13 4.81 4.39 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 1.24 0.00 0.00 13 Y 8.95 4.35 0.00 3.00 3.26 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 14 S 8.07 4.85 0.00 4.01 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 15 K 6.67 4.21 0.00 1.64 1.62 0.00 1.74 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.14 0.94 7.81 16 P 0.00 2.97 0.00 1.65 1.33 0.00 3.30 0.00 0.00 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.15 0.00 17 F 7.38 4.95 0.00 3.21 3.04 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 18 H 9.25 4.39 0.00 3.39 3.14 0.00 5.68 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.54 0.00 2.36 2.49 0.00 3.19 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.90 0.00 20 K 8.14 4.12 0.00 1.68 1.82 0.00 1.16 0.00 0.00 1.40 0.00 0.00 2.35 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.61 0.21 7.81 21 F 8.02 4.72 0.00 3.51 3.09 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 0.00 0.00 0.00 0.00 22 I 7.68 4.83 1.93 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.92 -0.02 0.00 0.00 23 K 8.89 4.86 0.00 1.77 1.96 0.00 1.64 0.00 0.00 1.67 0.00 0.00 3.08 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.49 1.37 7.81 24 E 7.82 4.84 0.00 2.05 1.74 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 2.29 2.35 0.00 25 L 8.57 5.07 0.00 1.26 1.59 0.85 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 26 R 9.29 4.63 0.00 1.83 1.70 0.00 3.09 0.00 0.00 3.09 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.54 0.00 27 V 8.58 4.78 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 0.88 0.00 0.00 0.94 0.00 0.00 28 I 8.67 4.45 1.89 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 1.11 0.57 0.89 0.00 0.00 29 E 8.85 4.45 0.00 1.99 1.87 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 2.30 2.32 0.00 30 S 8.48 4.45 0.00 3.95 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 31 G 7.96 3.97 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 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.27 0.00 2.08 2.14 0.00 3.76 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 2.05 2.08 0.00 33 H 8.19 4.36 0.00 3.55 3.57 0.00 5.49 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 C 7.41 4.73 0.00 2.97 2.88 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 35 A 8.78 3.79 1.27 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 0.00 0.00 0.00 36 N 7.66 5.13 0.00 2.57 2.71 0.00 0.00 6.98 7.54 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 37 T 8.41 4.41 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 1.22 0.00 0.00 38 E 9.23 4.81 0.00 1.88 1.80 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 2.21 2.42 0.00 39 I 8.29 4.90 2.00 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 1.32 0.77 0.88 0.00 0.00 40 I 9.09 4.89 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 1.23 0.67 0.91 0.00 0.00 41 V 9.05 4.77 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 0.61 0.00 0.00 1.07 0.00 0.00 42 K 8.72 4.81 0.00 1.78 1.63 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.85 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.34 1.37 7.81 43 L 9.03 4.75 0.00 1.65 1.52 0.58 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 44 S 9.32 4.24 0.00 3.97 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 45 D 8.05 4.59 0.00 2.74 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 46 G 8.50 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 47 R 7.95 4.20 0.00 1.90 1.75 0.00 2.95 0.00 0.00 3.08 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.53 0.00 48 E 8.31 5.24 0.00 1.78 1.79 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 2.28 2.27 0.00 49 L 8.76 4.91 0.00 1.53 1.52 0.21 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 50 C 8.77 5.46 0.00 3.12 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.64 5.21 0.00 1.38 1.33 0.96 1.71 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 52 D 8.36 4.56 0.00 2.65 2.46 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 53 P 0.00 4.26 0.00 2.17 2.13 0.00 3.77 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.96 0.00 54 K 8.68 4.10 0.00 1.73 1.87 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.54 1.53 7.81 55 E 7.82 4.07 0.00 1.65 1.51 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 2.25 2.42 0.00 56 N 8.77 4.32 0.00 2.85 2.89 0.00 0.00 6.89 7.68 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 57 W 8.03 4.26 0.00 3.55 3.33 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 0.00 58 V 6.53 2.74 1.75 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 0.87 0.00 0.00 -0.39 0.00 0.00 59 Q 7.71 3.92 0.00 2.24 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.58 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 60 R 8.05 3.96 0.00 2.07 2.00 0.00 3.18 0.00 0.00 3.12 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.94 0.00 61 V 8.05 3.58 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 0.86 0.00 0.00 0.99 0.00 0.00 62 V 8.07 3.62 2.26 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 1.06 0.00 0.00 0.93 0.00 0.00 63 E 8.20 3.93 0.00 2.30 2.12 0.00 0.00 0.00 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 2.36 0.00 64 K 8.08 3.97 0.00 1.89 1.86 0.00 1.96 0.00 0.00 1.55 0.00 0.00 2.89 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.46 1.45 7.81 65 F 8.42 4.19 0.00 3.13 3.34 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.30 3.69 0.00 1.96 1.66 0.96 1.15 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 67 K 7.79 3.91 0.00 1.73 2.08 0.00 1.79 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.42 7.81 68 R 8.11 3.87 0.00 2.02 1.81 0.00 3.12 0.00 0.00 3.16 7.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 69 A 8.23 3.91 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 70 E 7.96 3.87 0.00 2.08 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 2.46 2.27 0.00 71 N 7.72 4.89 0.00 2.79 2.89 0.00 0.00 7.00 8.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 S 7.75 4.34 0.00 4.03 3.75 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