NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 V 4.2880 8.0393 120.4043 65.5764 33.8149 175.7386 6 S 3.0042 7.9862 110.5136 57.0924 65.2700 176.2513 7 Y 3.4381 9.0432 116.6398 57.2659 38.5393 170.6844 8 T 4.2705 8.4809 114.1798 60.9424 68.1451 172.1911 9 P 4.5839 0.0000 0.0000 62.7697 32.2050 175.0688 10 N 5.1373 8.4251 115.8498 51.6015 41.8009 173.9561 11 S 4.7728 8.5396 115.8362 57.3204 63.8429 173.5326 12 C 5.2599 8.7169 123.3244 55.5050 44.6143 174.1979 13 C 4.6017 8.5060 118.4159 56.1275 40.7227 173.5382 14 Y 3.7224 8.4160 121.8742 58.3115 38.6323 175.2434 15 G 4.0952 7.3373 106.3890 43.9153 0.0000 171.3060 16 F 5.0421 8.1686 116.4973 55.0687 42.4438 175.0820 17 Q 4.2076 8.9298 125.6137 56.4976 28.9335 176.2946 18 Q 4.4534 8.8196 124.4684 57.3377 29.4928 175.4304 19 H 4.5472 7.8135 115.0280 52.7410 30.4554 172.7140 20 P 3.4194 0.0000 0.0000 61.5554 31.5923 174.6419 21 P 4.5228 0.0000 0.0000 61.1797 32.7343 174.2008 22 P 4.2887 0.0000 0.0000 62.4429 31.8651 177.8533 23 V 3.6366 8.6325 123.3116 65.9828 31.6466 177.5743 24 Q 4.0075 8.1936 119.8409 58.6444 29.0531 176.8123 25 I 4.1882 7.7725 109.1851 60.7816 38.3341 174.9316 26 L 4.7423 7.8029 122.2978 53.9497 42.8057 175.7368 27 K 4.5232 8.9546 125.3276 57.8648 33.4733 175.5603 28 E 5.0928 7.7366 115.4152 55.5407 32.9510 173.3434 29 W 6.1974 9.1780 116.2420 54.1957 32.2209 173.6274 30 Y 4.7589 7.7551 116.9423 54.9224 40.5834 172.4468 31 P 5.1772 0.0000 0.0000 62.8873 32.6971 175.7970 32 T 4.3987 8.4230 112.1249 60.7630 70.2964 174.1003 33 S 4.1910 8.1015 116.4985 58.3250 62.6389 173.4324 34 P 4.4228 0.0000 0.0000 64.4592 31.3473 177.5728 35 A 4.1283 7.6995 120.5820 54.3998 18.4945 177.5303 36 C 4.5360 7.9917 114.2169 56.1674 40.8408 173.2348 37 P 4.1536 0.0000 0.0000 64.7232 31.2085 177.2546 38 K 4.5929 7.1303 113.6233 53.4183 35.1503 174.4122 39 P 4.3389 0.0000 0.0000 62.9688 31.9854 175.7605 40 G 4.5100 8.5329 107.8347 44.7052 0.0000 171.5783 41 V 5.1115 8.7146 113.0799 59.3803 36.2111 174.7290 42 I 4.6682 8.4108 124.0298 59.7238 39.2743 175.0073 43 L 4.5372 8.9395 128.7233 53.5652 42.5594 175.4669 44 L 4.9686 8.8024 127.9503 54.3774 43.6094 176.3924 45 T 4.8232 8.8116 116.8674 60.4160 70.5507 176.0093 46 K 3.9427 9.1393 122.1587 59.4763 32.0830 178.6091 47 R 4.1765 7.9515 115.0587 56.5412 30.4265 177.0054 48 G 4.0159 8.2760 106.8899 45.1249 0.0000 173.6122 49 R 4.0637 8.0717 120.5170 55.8644 30.6449 175.2342 50 Q 4.7055 8.5991 123.9720 54.7384 30.0890 175.0815 51 I 4.3956 8.2207 126.6385 59.4915 39.1672 174.9652 52 C 5.0182 8.8732 125.5402 57.1706 42.0147 172.8638 53 A 5.1213 9.4729 124.8787 50.2210 23.1776 174.2565 54 D 4.0731 7.7676 119.5787 51.5866 42.0662 175.3346 55 P 4.1217 0.0000 0.0000 63.9511 31.4342 177.1783 56 S 4.1771 7.9096 113.6445 59.6056 63.7976 175.1481 57 K 4.0374 7.5077 122.6171 55.5755 33.3364 177.1300 58 N 4.1960 8.6570 122.2032 56.5728 38.9431 177.1068 59 W 4.1946 7.9827 117.6240 59.4007 28.1465 178.4777 60 V 2.9603 6.5146 118.5732 65.4654 30.9725 177.8793 61 R 3.5922 7.5566 117.7617 59.4032 29.6910 178.9567 62 Q 3.9631 7.9571 116.4921 59.0607 28.8139 178.7295 63 L 4.1523 7.9060 119.8897 57.8876 41.6289 179.4331 64 M 3.4703 7.8999 118.8126 58.3156 31.5746 178.4078 65 Q 3.9941 7.7048 118.0850 58.9625 29.1911 177.8438 66 R 4.4725 7.4122 115.7531 55.1229 30.6925 175.9369 67 L 5.0057 7.2577 118.7623 51.7689 45.2626 174.5047 68 P 4.5586 0.0000 0.0000 62.9267 32.8291 175.0885 69 A 3.9789 8.4701 124.5969 50.7118 19.5240 176.4540 70 I 4.4370 7.8575 122.9510 59.3727 39.9294 176.1531 71 A 3.8210 8.7088 129.9674 52.7999 18.7412 175.7632 72 H 4.6259 7.9867 121.6558 54.6222 31.8858 173.9794 73 H 4.1835 8.0940 121.6956 56.3625 29.5351 173.3838 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 V 8.04 4.29 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.97 0.00 0.00 6 S 7.99 3.00 0.00 4.02 3.46 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 7 Y 9.04 3.44 0.00 3.16 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 8 T 8.48 4.27 4.36 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 1.37 0.00 0.00 9 P 0.00 4.58 0.00 2.26 2.07 0.00 3.81 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.01 0.00 10 N 8.43 5.14 0.00 2.62 2.77 0.00 0.00 6.80 7.57 0.00 0.00 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 S 8.54 4.77 0.00 3.95 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 12 C 8.72 5.26 0.00 2.79 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.51 4.60 0.00 2.73 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 14 Y 8.42 3.72 0.00 2.94 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 15 G 7.34 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 F 8.17 5.04 0.00 3.03 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 17 Q 8.93 4.21 0.00 2.12 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.94 0.00 0.00 0.00 0.00 0.00 2.49 2.68 0.00 18 Q 8.82 4.45 0.00 1.98 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.48 0.00 0.00 0.00 0.00 0.00 2.43 2.67 0.00 19 H 7.81 4.55 0.00 3.03 3.07 0.00 5.71 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 3.42 0.00 1.63 1.41 0.00 3.17 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.44 0.00 21 P 0.00 4.52 0.00 2.21 2.08 0.00 3.89 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 2.08 2.10 0.00 22 P 0.00 4.29 0.00 2.20 2.02 0.00 3.62 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.05 0.00 23 V 8.63 3.64 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 0.99 0.00 0.00 0.95 0.00 0.00 24 Q 8.19 4.01 0.00 2.06 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.72 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 25 I 7.77 4.19 1.90 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.63 0.93 0.00 0.00 26 L 7.80 4.74 0.00 1.82 1.71 1.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 27 K 8.95 4.52 0.00 1.78 2.02 0.00 1.88 0.00 0.00 1.81 0.00 0.00 3.03 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.43 1.41 7.81 28 E 7.74 5.09 0.00 2.23 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 2.36 2.44 0.00 29 W 9.18 6.20 0.00 3.46 3.11 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 0.00 30 Y 7.76 4.76 0.00 2.87 3.06 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 0.00 0.00 0.00 31 P 0.00 5.18 0.00 2.22 2.36 0.00 3.74 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 2.06 2.04 0.00 32 T 8.42 4.40 4.43 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 1.25 0.00 0.00 33 S 8.10 4.19 0.00 4.03 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 34 P 0.00 4.42 0.00 2.08 2.10 0.00 3.73 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.09 0.00 35 A 7.70 4.13 1.29 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 0.00 0.00 0.00 36 C 7.99 4.54 0.00 3.05 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 37 P 0.00 4.15 0.00 1.95 2.12 0.00 3.42 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.14 0.00 38 K 7.13 4.59 0.00 1.76 1.78 0.00 1.82 0.00 0.00 1.72 0.00 0.00 2.76 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.36 1.29 7.81 39 P 0.00 4.34 0.00 1.99 1.98 0.00 3.61 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 2.00 2.08 0.00 40 G 8.53 4.51 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 0.00 0.00 0.00 0.00 0.00 0.00 41 V 8.71 5.11 2.20 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 0.66 0.00 0.00 0.76 0.00 0.00 42 I 8.41 4.67 0.56 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.75 0.66 0.00 0.00 43 L 8.94 4.54 0.00 1.61 1.69 1.05 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 44 L 8.80 4.97 0.00 1.88 1.78 1.10 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 45 T 8.81 4.82 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 46 K 9.14 3.94 0.00 1.74 1.95 0.00 1.72 0.00 0.00 1.73 0.00 0.00 3.03 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.51 1.63 7.81 47 R 7.95 4.18 0.00 1.82 1.99 0.00 3.20 0.00 0.00 3.24 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 48 G 8.28 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 49 R 8.07 4.06 0.00 1.92 1.84 0.00 3.11 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.63 0.00 50 Q 8.60 4.71 0.00 2.01 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.57 0.00 0.00 0.00 0.00 0.00 2.39 2.45 0.00 51 I 8.22 4.40 2.05 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 1.28 0.73 1.02 0.00 0.00 52 C 8.87 5.02 0.00 2.90 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.47 5.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 D 7.77 4.07 0.00 1.58 1.90 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 55 P 0.00 4.12 0.00 2.00 1.88 0.00 3.60 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.83 0.00 56 S 7.91 4.18 0.00 3.87 3.87 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 57 K 7.51 4.04 0.00 1.13 1.30 0.00 1.70 0.00 0.00 1.50 0.00 0.00 2.71 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.11 1.31 7.81 58 N 8.66 4.20 0.00 2.71 2.82 0.00 0.00 6.97 7.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 W 7.98 4.19 0.00 3.54 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 60 V 6.51 2.96 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 -1.09 0.00 0.00 61 R 7.56 3.59 0.00 1.96 1.82 0.00 3.07 0.00 0.00 3.05 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.59 0.00 62 Q 7.96 3.96 0.00 2.17 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.96 0.00 0.00 0.00 0.00 0.00 2.64 2.56 0.00 63 L 7.91 4.15 0.00 1.81 1.74 1.28 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 64 M 7.90 3.47 0.00 0.91 1.75 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.93 0.00 65 Q 7.70 3.99 0.00 2.08 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.99 0.00 0.00 0.00 0.00 0.00 2.38 2.41 0.00 66 R 7.41 4.47 0.00 1.82 1.96 0.00 3.30 0.00 0.00 3.24 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.77 0.00 67 L 7.26 5.01 0.00 1.91 1.76 1.03 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 68 P 0.00 4.56 0.00 2.12 2.20 0.00 3.89 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.02 0.00 69 A 8.47 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 I 7.86 4.44 1.98 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 1.09 0.99 0.87 0.00 0.00 71 A 8.71 3.82 1.17 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 0.00 0.00 72 H 7.99 4.63 0.00 1.40 2.37 0.00 5.95 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.09 4.18 0.00 3.06 3.04 0.00 5.78 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00