NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 D 4.4198 8.4645 120.1717 54.3154 41.5474 176.9486 2 N 4.3457 8.3476 113.4798 52.8484 38.0203 171.8654 3 F 4.9535 7.4809 116.4786 58.6244 40.5436 174.3174 4 I 4.7598 8.6073 116.1903 59.3972 40.6203 173.9667 5 Y 5.1408 9.1866 120.9454 56.1344 42.6624 173.9441 6 K 5.1281 9.0777 121.5417 54.7363 34.9620 174.6510 7 A 5.2878 9.1407 128.2088 49.9899 22.8710 174.3906 8 K 4.9172 9.0807 121.7746 54.1841 35.0400 175.2680 9 A 4.4325 8.7690 130.0731 52.2904 18.7348 178.2098 10 L 4.0071 8.9810 123.6099 57.0490 42.3678 176.6392 11 Y 5.0323 7.6354 113.5000 55.6816 42.2888 173.3423 12 P 4.8346 0.0000 0.0000 62.9417 32.6894 175.4359 13 Y 4.5462 8.1824 122.3204 55.8563 42.2275 173.7948 14 D 4.8065 7.6939 125.6777 52.0046 42.2098 175.9871 15 A 3.9231 8.1629 126.3098 51.8150 18.9905 177.1536 16 D 4.4316 8.5575 120.6126 54.0700 41.7146 176.4527 17 D 4.4338 8.4421 120.9176 57.1643 41.7038 177.4615 18 D 4.3343 8.1867 118.4720 56.5312 40.6294 175.8942 19 D 4.4612 7.7784 120.3778 51.8704 38.6671 175.4272 20 A 4.4101 7.8914 127.2844 52.8691 18.8772 177.3374 21 Y 4.8917 7.3944 116.0855 59.6431 39.5853 175.8380 22 E 5.0331 7.9491 118.6540 56.0776 30.4450 176.2181 23 I 4.7724 8.4387 115.4628 59.3819 40.3809 175.3746 24 S 4.8311 8.6791 119.6185 58.3541 64.5721 172.8209 25 F 5.0974 8.3007 115.5020 56.5710 41.7472 172.6570 26 E 5.0861 9.4823 118.7331 54.3089 32.2511 175.8934 27 Q 4.2818 8.5849 123.1249 57.7167 29.5599 176.3872 28 N 4.5160 9.1794 121.8946 53.0739 37.3681 174.1484 29 E 4.1668 8.0081 120.8348 56.2976 30.9063 175.4942 30 I 4.6964 8.3293 127.5279 60.4350 38.4179 175.0495 31 L 4.8788 8.8772 126.8092 52.9070 45.4014 175.5745 32 Q 4.8447 8.5585 121.2558 55.5226 30.3065 175.4967 33 V 5.2707 9.0570 116.6626 60.0291 36.5890 174.4815 34 S 4.7445 9.0147 116.3015 56.9835 66.9833 173.0527 35 D 4.5173 8.5258 116.3860 54.5357 37.5495 174.2679 36 I 3.0193 7.0766 107.6200 60.4491 38.1367 177.1692 37 E 4.0616 8.1199 123.0831 58.7180 29.8075 176.2404 38 G 4.7175 7.7846 107.1811 44.2234 0.0000 172.0786 39 R 4.2026 8.7537 116.1122 57.4834 31.8197 176.5966 40 W 5.0341 8.3739 118.5503 54.8916 30.5965 176.0911 41 W 5.1910 8.9809 124.7835 55.0402 31.7422 175.4699 42 K 4.8558 8.7980 121.9739 56.1878 33.0884 176.1051 43 A 5.3622 9.4993 125.8697 50.1707 23.4160 174.6408 44 R 5.0579 9.0480 119.8689 54.6336 33.3811 175.6025 45 R 4.5408 9.1993 125.5129 55.2343 31.1626 177.2718 46 A 4.0267 8.6942 122.9484 55.5755 18.2678 178.6354 47 N 4.5369 8.0792 109.9837 53.5992 37.6602 175.7330 48 G 4.0363 8.2129 108.4430 45.4205 0.0000 174.2304 49 E 4.1308 8.7396 119.9482 57.2540 30.0548 176.3012 50 T 5.1582 8.6220 117.7251 61.1795 72.8826 174.3266 51 G 4.0205 7.7046 110.9920 46.1861 0.0000 171.1930 52 I 5.2720 7.9873 113.1510 59.5716 40.4487 174.8953 53 I 5.2606 8.9706 116.4857 58.4134 41.5977 172.5658 54 P 3.3210 0.0000 0.0000 62.0446 31.4423 177.3971 55 S 2.9849 7.9374 120.8236 60.1700 62.8478 175.9771 56 N 4.2804 7.5180 117.0344 54.8571 37.4940 175.1122 57 Y 4.4552 7.9856 116.3818 58.8260 38.4764 174.9006 58 V 4.9094 7.1898 112.3128 59.4313 36.2113 174.5561 59 Q 4.6642 8.7701 123.1155 54.0180 31.8996 174.6383 60 L 4.7977 8.8000 126.6975 55.1181 41.7465 176.7479 61 I 4.5970 9.0558 115.8926 60.7158 39.5320 174.4078 62 D 4.5336 8.1935 121.0375 53.5723 44.8964 173.1831 63 G 3.8868 8.7834 107.5706 43.0526 0.0000 171.5865 64 P 3.7435 0.0000 0.0000 62.1300 32.2755 175.6114 65 E 4.5904 8.3717 119.7636 54.4238 33.8092 175.6312 66 E 4.3185 8.7545 122.4261 56.5105 29.4649 175.9632 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 D 8.46 4.42 0.00 2.42 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 0.00 0.00 0.00 2 N 8.35 4.35 0.00 2.87 2.71 0.00 0.00 6.53 6.55 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 3 F 7.48 4.95 0.00 2.81 2.28 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.61 4.76 1.87 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.77 0.91 0.00 0.00 5 Y 9.19 5.14 0.00 2.67 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 6 K 9.08 5.13 0.00 1.80 1.73 0.00 1.58 0.00 0.00 1.66 0.00 0.00 2.87 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.34 1.37 7.81 7 A 9.14 5.29 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 8 K 9.08 4.92 0.00 1.75 1.62 0.00 1.62 0.00 0.00 1.62 0.00 0.00 2.85 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.29 1.34 7.81 9 A 8.77 4.43 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.98 4.01 0.00 0.76 0.57 0.78 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 11 Y 7.64 5.03 0.00 2.83 2.81 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 12 P 0.00 4.83 0.00 1.98 2.04 0.00 3.83 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.18 0.00 13 Y 8.18 4.55 0.00 2.01 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 14 D 7.69 4.81 0.00 2.24 2.34 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 15 A 8.16 3.92 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 16 D 8.56 4.43 0.00 2.96 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.44 4.43 0.00 2.57 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.19 4.33 0.00 2.66 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.78 4.46 0.00 2.69 2.72 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 20 A 7.89 4.41 1.09 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 0.00 0.00 21 Y 7.39 4.89 0.00 2.89 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 22 E 7.95 5.03 0.00 1.99 2.18 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 2.52 2.24 0.00 23 I 8.44 4.77 2.03 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.98 1.06 0.00 0.00 24 S 8.68 4.83 0.00 3.78 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 25 F 8.30 5.10 0.00 3.29 3.20 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 0.00 26 E 9.48 5.09 0.00 2.22 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 2.30 2.33 0.00 27 Q 8.58 4.28 0.00 2.12 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 5.83 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 28 N 9.18 4.52 0.00 2.93 3.02 0.00 0.00 6.98 7.51 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 29 E 8.01 4.17 0.00 2.24 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 2.35 2.35 0.00 30 I 8.33 4.70 1.88 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 1.35 0.96 0.92 0.00 0.00 31 L 8.88 4.88 0.00 1.49 1.50 0.33 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.56 4.84 0.00 2.08 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.70 0.00 0.00 0.00 0.00 0.00 2.36 2.35 0.00 33 V 9.06 5.27 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.00 0.00 0.97 0.00 0.00 34 S 9.01 4.74 0.00 3.98 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 35 D 8.53 4.52 0.00 2.86 2.78 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 36 I 7.08 3.02 0.56 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 -0.03 -0.30 0.00 0.00 37 E 8.12 4.06 0.00 2.12 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 0.00 2.40 2.35 0.00 38 G 7.78 4.72 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 39 R 8.75 4.20 0.00 1.88 1.83 0.00 3.18 0.00 0.00 3.37 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 40 W 8.37 5.03 0.00 3.23 3.27 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 41 W 8.98 5.19 0.00 3.26 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 42 K 8.80 4.86 0.00 1.92 1.80 0.00 1.73 0.00 0.00 1.68 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.52 1.48 7.81 43 A 9.50 5.36 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 44 R 9.05 5.06 0.00 1.86 1.77 0.00 3.12 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.61 0.00 45 R 9.20 4.54 0.00 2.16 1.89 0.00 3.48 0.00 0.00 3.27 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.67 0.00 46 A 8.69 4.03 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 47 N 8.08 4.54 0.00 2.86 2.98 0.00 0.00 6.27 7.00 0.00 0.00 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 G 8.21 4.04 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 0.00 0.00 0.00 49 E 8.74 4.13 0.00 2.17 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 2.38 2.46 0.00 50 T 8.62 5.16 4.29 0.00 0.00 0.00 0.00 0.00 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 51 G 7.70 4.02 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 0.00 0.00 0.00 0.00 0.00 0.00 52 I 7.99 5.27 2.20 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.86 1.03 0.00 0.00 53 I 8.97 5.26 1.98 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 1.56 0.90 1.14 0.00 0.00 54 P 0.00 3.32 0.00 1.62 0.84 0.00 3.42 0.00 0.00 3.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.44 0.00 55 S 7.94 2.98 0.00 2.72 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 N 7.52 4.28 0.00 2.75 2.84 0.00 0.00 6.04 7.55 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 57 Y 7.99 4.46 0.00 3.23 3.41 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 58 V 7.19 4.91 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 0.32 0.00 0.00 0.72 0.00 0.00 59 Q 8.77 4.66 0.00 2.01 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 7.00 0.00 0.00 0.00 0.00 0.00 2.23 2.28 0.00 60 L 8.80 4.80 0.00 1.61 1.62 0.90 0.63 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 61 I 9.06 4.60 1.88 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 1.13 0.68 0.97 0.00 0.00 62 D 8.19 4.53 0.00 2.71 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.78 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 64 P 0.00 3.74 0.00 0.49 1.01 0.00 3.45 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.25 0.00 65 E 8.37 4.59 0.00 1.83 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 0.00 2.08 2.28 0.00 66 E 8.75 4.32 0.00 2.06 1.85 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 2.27 2.37 0.00