NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4138 8.3049 120.3273 55.6372 32.6334 175.3675 2 D 4.5808 8.1989 127.3039 51.6962 40.2594 176.0538 3 R 3.8640 7.3126 119.0161 54.7178 31.2019 175.8772 4 F 4.9611 6.5771 124.7350 55.5470 38.0254 176.8075 5 H 4.5934 7.3863 115.2665 55.5614 30.5206 173.7737 6 A 3.6155 8.6432 129.6706 52.9220 17.4473 176.9864 7 T 4.5086 8.3326 107.1599 61.5882 69.5393 174.4831 8 S 4.3341 7.9589 117.7296 57.3712 60.9610 173.3946 9 A 4.5101 8.0084 129.9390 50.9356 19.9022 176.6460 10 D 4.7123 8.4123 116.3918 54.6284 41.4130 177.0723 11 C 4.5973 7.8520 115.4998 55.6663 42.1971 172.6976 12 C 4.5223 8.0666 118.9448 56.7767 39.7001 173.8575 13 I 4.2945 7.6653 124.3000 60.2658 37.7897 175.6454 14 S 4.3572 6.9931 110.9574 57.7989 64.9943 174.5537 15 Y 4.6349 8.5144 122.7252 55.8183 39.5068 174.9841 16 T 3.6256 8.0752 119.1648 61.9291 67.5499 173.1672 17 P 4.6261 0.0000 0.0000 60.9056 29.9365 175.7971 18 R 4.5454 6.9802 117.9593 55.9899 34.8947 176.8229 19 S 4.4138 8.2576 119.3780 57.5845 61.3304 173.9262 20 I 3.9185 7.1447 122.4578 60.1453 38.4382 174.8389 21 P 4.4867 0.0000 0.0000 62.1963 32.4653 177.8597 22 C 4.1767 8.5638 119.5006 59.6163 43.7969 175.6760 23 S 3.8392 8.0131 112.9127 60.7299 62.0307 174.1684 24 L 4.5290 7.4754 118.4746 54.4774 41.2174 175.6522 25 L 4.9864 7.9875 118.6069 53.2078 45.5135 175.6577 26 E 4.6209 9.1665 117.7327 58.1014 31.9650 176.0271 27 S 4.9119 7.5872 111.4977 58.6058 66.0746 171.6926 28 Y 4.6750 8.3507 117.1767 56.8062 40.1115 172.5458 29 F 4.4751 7.2666 114.3302 56.2463 41.8324 172.4091 30 E 5.0448 8.5913 118.0555 54.7357 31.5351 176.5881 31 T 4.3666 8.2491 113.7942 60.8665 70.7124 173.4868 32 N 4.4836 8.5906 120.0274 53.4586 39.3514 175.8443 33 S 4.2920 8.6445 121.3661 61.0766 63.1773 175.4409 34 E 4.0994 9.1486 119.9877 58.7447 29.4026 176.8522 35 C 4.4664 7.9499 117.3723 56.6377 40.6619 173.5926 36 S 4.1568 8.9488 121.3003 61.0500 62.5759 174.7608 37 K 4.4319 7.7364 121.0243 53.7074 31.8197 173.9431 38 P 4.5712 0.0000 0.0000 61.7416 32.8899 175.3585 39 G 4.1572 8.3692 105.0893 46.5951 0.0000 171.9014 40 V 4.7786 7.9914 119.3350 61.1899 33.9742 174.6324 41 I 5.3292 8.0908 127.9376 58.8487 39.6017 174.4213 42 F 4.7044 8.7356 125.9918 55.9002 41.1650 174.3955 43 L 4.8244 9.2341 126.4531 53.6349 43.9643 176.1335 44 T 4.6658 8.4945 117.3502 60.1137 70.7472 174.6929 45 K 4.2067 8.6629 120.5894 57.3039 32.4380 176.4473 46 K 4.4307 7.9555 119.2222 56.7433 32.2234 176.5051 47 G 4.0890 8.2889 102.4089 45.7064 0.0000 173.4224 48 R 4.7435 7.5506 119.1852 53.9738 32.4933 174.6472 49 R 5.1898 8.7980 121.7828 53.3794 33.0511 173.9588 50 F 5.0693 7.0838 114.1504 55.7598 42.3976 173.8106 51 C 5.3627 8.8921 115.1092 56.6748 37.1656 172.9524 52 A 5.3170 9.6541 121.9515 50.7486 22.8086 175.4579 53 N 4.4647 8.7202 120.1472 52.5395 39.7230 173.8395 54 P 4.6623 0.0000 0.0000 63.9217 31.6386 176.7410 55 S 4.5092 8.7841 115.0953 58.6796 63.7158 173.7719 56 D 4.5107 7.7606 122.2905 53.2612 41.7873 177.1395 57 K 3.9784 8.6682 126.2811 60.2264 32.6845 179.0819 58 Q 3.9404 7.8948 120.1939 58.4305 28.8335 178.3934 59 V 3.4020 7.6071 119.6721 66.0971 31.5397 178.1206 60 Q 4.0230 7.9697 117.2885 58.8007 28.3820 178.5993 61 V 3.6063 7.6156 118.6932 65.5623 31.7062 176.8903 62 C 4.3449 7.8567 118.0269 59.3697 39.4317 175.2369 63 M 3.6740 8.0991 120.6627 58.3107 31.7781 178.7944 64 R 4.2379 7.8233 115.5754 58.4555 29.1719 178.1248 65 M 4.0760 7.8527 118.8741 58.1766 32.8766 177.6668 66 L 4.2487 7.8592 116.5908 56.1087 41.1430 177.7190 67 K 4.1546 8.1603 118.9792 56.8293 32.5622 177.7307 68 L 4.2475 8.4205 120.5537 56.7672 42.0577 178.0092 69 D 4.3728 7.8504 116.5593 56.2464 41.1773 176.2388 70 T 4.0356 7.5997 115.3516 61.9735 66.3292 172.7703 71 R 4.4568 6.2753 128.8368 56.0859 33.4446 175.0154 72 I 4.3060 7.5493 119.4754 60.7136 38.1947 175.2963 73 K 3.6031 7.4337 123.0943 56.8274 29.9552 172.8995 74 T 4.3881 7.7829 111.9700 59.9714 70.7849 175.4099 75 R 3.8766 8.7505 128.6274 55.9371 29.6911 173.6174 76 K 4.5206 8.3129 112.5002 57.1581 36.4614 176.4608 77 N 4.0838 7.9574 119.7488 54.4003 38.9347 173.6330 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 4.41 0.00 1.98 2.12 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.63 0.00 2 D 8.20 4.58 0.00 2.73 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 3 R 7.31 3.86 0.00 1.61 1.67 0.00 3.10 0.00 0.00 3.24 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.47 0.00 4 F 6.58 4.96 0.00 3.11 3.14 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 0.00 0.00 0.00 0.00 5 H 7.39 4.59 0.00 3.23 3.43 0.00 5.87 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 A 8.64 3.62 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.33 4.51 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 8 S 7.96 4.33 0.00 3.85 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 9 A 8.01 4.51 1.23 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 0.00 0.00 10 D 8.41 4.71 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 11 C 7.85 4.60 0.00 2.97 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 12 C 8.07 4.52 0.00 2.91 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 13 I 7.67 4.29 1.80 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.82 0.87 0.00 0.00 14 S 6.99 4.36 0.00 3.87 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 15 Y 8.51 4.63 0.00 3.01 2.93 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 16 T 8.08 3.63 3.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 17 P 0.00 4.63 0.00 2.18 2.06 0.00 3.75 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 1.94 1.96 0.00 18 R 6.98 4.55 0.00 1.61 1.72 0.00 3.15 0.00 0.00 3.17 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.56 0.00 19 S 8.26 4.41 0.00 3.81 3.77 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 20 I 7.14 3.92 1.80 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.49 0.95 0.00 0.00 21 P 0.00 4.49 0.00 2.18 2.13 0.00 3.67 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.92 0.00 22 C 8.56 4.18 0.00 2.88 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 23 S 8.01 3.84 0.00 3.86 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 24 L 7.48 4.53 0.00 1.80 1.69 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 25 L 7.99 4.99 0.00 1.71 1.64 0.74 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 26 E 9.17 4.62 0.00 1.82 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 2.25 2.38 0.00 27 S 7.59 4.91 0.00 3.96 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 28 Y 8.35 4.67 0.00 2.11 2.58 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 0.00 0.00 0.00 0.00 29 F 7.27 4.48 0.00 2.97 3.01 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 0.00 0.00 0.00 30 E 8.59 5.04 0.00 1.88 1.91 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 2.18 2.25 0.00 31 T 8.25 4.37 4.28 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 1.27 0.00 0.00 32 N 8.59 4.48 0.00 2.75 2.74 0.00 0.00 6.89 7.63 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 33 S 8.64 4.29 0.00 3.91 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 34 E 9.15 4.10 0.00 2.04 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 2.28 0.00 35 C 7.95 4.47 0.00 3.20 3.05 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.95 4.16 0.00 3.86 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 37 K 7.74 4.43 0.00 1.81 1.79 0.00 1.69 0.00 0.00 1.93 0.00 0.00 3.00 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.40 7.81 38 P 0.00 4.57 0.00 2.22 2.11 0.00 3.89 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.99 0.00 39 G 8.37 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.99 4.78 2.31 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 0.50 0.00 0.00 1.02 0.00 0.00 41 I 8.09 5.33 1.03 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.94 0.67 0.00 0.00 42 F 8.74 4.70 0.00 3.19 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 43 L 9.23 4.82 0.00 1.80 1.59 1.06 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 44 T 8.49 4.67 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 1.14 0.00 0.00 45 K 8.66 4.21 0.00 1.76 1.87 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.43 1.44 7.81 46 K 7.96 4.43 0.00 1.78 1.73 0.00 1.86 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.37 7.81 47 G 8.29 4.09 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 0.00 48 R 7.55 4.74 0.00 2.06 1.75 0.00 3.14 0.00 0.00 3.25 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 49 R 8.80 5.19 0.00 1.68 1.76 0.00 2.73 0.00 0.00 4.01 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.42 0.00 50 F 7.08 5.07 0.00 3.08 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 51 C 8.89 5.36 0.00 2.87 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.65 5.32 1.63 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 0.00 0.00 53 N 8.72 4.46 0.00 2.21 2.50 0.00 0.00 6.44 7.53 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 54 P 0.00 4.66 0.00 2.24 2.18 0.00 3.71 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 1.97 2.00 0.00 55 S 8.78 4.51 0.00 3.87 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 56 D 7.76 4.51 0.00 2.67 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 57 K 8.67 3.98 0.00 1.99 2.03 0.00 1.52 0.00 0.00 1.71 0.00 0.00 2.85 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.45 7.81 58 Q 7.89 3.94 0.00 2.09 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 6.82 0.00 0.00 0.00 0.00 0.00 2.37 2.29 0.00 59 V 7.61 3.40 2.30 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 1.36 0.00 0.00 1.12 0.00 0.00 60 Q 7.97 4.02 0.00 2.13 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.69 0.00 0.00 0.00 0.00 0.00 2.47 2.59 0.00 61 V 7.62 3.61 2.07 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 0.84 0.00 0.00 0.94 0.00 0.00 62 C 7.86 4.34 0.00 2.89 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 63 M 8.10 3.67 0.00 2.16 2.11 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.58 0.00 64 R 7.82 4.24 0.00 2.00 2.20 0.00 2.76 0.00 0.00 3.09 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.71 0.00 65 M 7.85 4.08 0.00 2.17 2.11 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.58 0.00 66 L 7.86 4.25 0.00 1.95 2.05 1.03 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 67 K 8.16 4.15 0.00 1.98 1.82 0.00 1.73 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.65 1.69 7.81 68 L 8.42 4.25 0.00 1.66 1.74 0.93 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 69 D 7.85 4.37 0.00 2.67 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.60 4.04 4.26 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 1.28 0.00 0.00 71 R 6.28 4.46 0.00 1.80 1.83 0.00 3.16 0.00 0.00 3.23 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.44 0.00 72 I 7.55 4.31 1.88 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 1.31 0.87 0.92 0.00 0.00 73 K 7.43 3.60 0.00 1.98 1.80 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.36 7.81 74 T 7.78 4.39 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 1.22 0.00 0.00 75 R 8.75 3.88 0.00 1.97 2.03 0.00 3.21 0.00 0.00 3.16 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.61 0.00 76 K 8.31 4.52 0.00 1.68 1.73 0.00 1.77 0.00 0.00 1.64 0.00 0.00 3.01 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.32 1.49 7.81 77 N 7.96 4.08 0.00 2.66 2.61 0.00 0.00 6.82 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00