NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 V 4.0123 8.0544 114.0641 61.1213 32.9285 174.8383 7 D 4.4243 8.5825 121.5788 53.7878 40.7370 174.7447 8 C 5.0060 8.4851 124.2052 56.7318 41.5112 175.8407 9 S 4.0104 8.6851 118.0249 61.2682 62.4959 174.8277 10 E 4.3606 8.2511 118.5411 56.1480 29.1927 175.0938 11 Y 4.5743 7.4866 116.1009 55.1070 40.8835 173.9188 12 P 4.9062 0.0000 0.0000 62.5476 31.4677 175.7097 13 K 4.6177 9.0812 119.4639 53.9058 34.3941 175.9792 14 P 4.4456 0.0000 0.0000 64.6626 31.7660 176.1436 15 A 4.7796 7.3626 117.8422 50.5780 22.2108 174.3885 16 C 5.1415 8.5233 117.1171 55.0592 43.2824 174.3523 17 T 4.3234 8.2380 112.5392 61.3595 69.4019 174.3944 18 L 4.3637 8.2599 119.7066 54.6940 41.8695 176.7826 19 E 3.8578 7.7871 120.9313 56.6218 29.4943 175.9364 20 Y 4.6380 8.5722 128.5442 56.8140 38.4201 174.7012 21 R 4.6577 8.4740 127.9708 53.1792 30.7603 172.8718 22 P 4.6495 0.0000 0.0000 62.6386 33.1903 176.2269 23 L 4.9329 8.6658 121.0930 54.5412 44.4634 173.7847 24 C 4.9747 8.8382 122.5809 54.9999 46.2231 173.5388 25 G 4.5655 9.1619 114.5770 45.7158 0.0000 174.4013 26 S 4.3773 9.1618 115.8569 60.3132 63.0063 175.0225 27 D 4.5214 8.1858 119.1178 53.3913 39.6215 175.9820 28 N 4.2204 8.1546 116.1396 54.2097 36.8006 173.4904 29 K 4.1726 8.1098 119.5069 55.2629 33.2277 175.9053 30 T 4.6379 8.0873 123.0407 62.5037 68.2292 174.1983 31 Y 4.1051 8.7374 125.3312 57.2794 38.8894 177.4964 32 A 3.9078 8.7928 126.2046 55.0993 19.0704 176.8167 33 N 5.2393 7.5568 113.0388 51.9333 40.9806 175.1573 34 K 3.9624 8.4697 120.4907 59.6488 32.0835 178.8336 35 C 4.1442 8.2823 118.2874 59.9003 39.7484 175.2385 36 N 4.3269 8.6537 117.9928 56.1314 38.0273 177.2107 37 F 3.1456 8.2674 121.9629 61.3744 39.5745 176.6486 38 C 3.6909 8.2415 116.3468 59.7136 40.9682 175.8353 39 N 4.2302 8.0458 117.9810 56.2833 38.0220 177.2964 40 A 3.8849 7.6546 122.1187 54.7697 18.4501 179.7568 41 V 3.1585 7.2385 117.1000 66.0291 31.5365 178.4196 42 V 3.5015 7.5540 117.7526 66.0459 31.1679 177.5020 43 E 3.9553 7.9973 117.9792 59.1826 29.6488 178.3687 44 S 4.2187 8.3610 112.9174 58.4646 63.2031 173.7482 45 N 4.1293 8.8109 119.2284 54.6962 36.2326 175.2019 46 G 3.9156 8.0313 103.3554 46.0417 0.0000 175.4396 47 T 3.9960 7.5268 111.1401 63.6517 69.1917 175.0966 48 L 4.1987 7.8020 124.6589 54.5311 42.7557 175.4562 49 T 4.8477 8.6731 115.2484 59.6734 72.8243 172.1688 50 L 4.2552 8.3378 123.7807 54.2457 42.2566 175.9497 51 S 4.3375 8.8616 122.8096 60.7007 62.6487 173.4148 52 H 4.4732 7.1053 112.3192 54.6156 31.2078 172.7801 53 F 4.2712 8.4558 118.1292 58.2224 39.4942 176.3434 54 G 3.9896 8.7367 110.6844 44.3377 0.0000 173.3741 55 K 4.1506 8.1574 117.3597 56.5994 33.1540 177.7811 56 C 4.5211 8.7336 117.7065 57.5452 41.0146 173.7003 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 6 V 8.05 4.01 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 0.98 0.00 0.00 1.02 0.00 0.00 7 D 8.58 4.42 0.00 2.77 2.68 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 8 C 8.49 5.01 0.00 3.01 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 9 S 8.69 4.01 0.00 3.99 4.07 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 10 E 8.25 4.36 0.00 1.77 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.32 0.00 11 Y 7.49 4.57 0.00 3.18 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 12 P 0.00 4.91 0.00 2.21 2.09 0.00 3.72 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 1.99 1.99 0.00 13 K 9.08 4.62 0.00 1.87 1.69 0.00 1.52 0.00 0.00 1.55 0.00 0.00 2.13 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.07 0.76 7.81 14 P 0.00 4.45 0.00 2.18 2.18 0.00 3.69 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 1.98 1.95 0.00 15 A 7.36 4.78 1.22 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 0.00 0.00 16 C 8.52 5.14 0.00 3.01 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 17 T 8.24 4.32 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 1.25 0.00 0.00 18 L 8.26 4.36 0.00 1.68 1.79 0.96 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 19 E 7.79 3.86 0.00 1.98 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 2.37 2.30 0.00 20 Y 8.57 4.64 0.00 2.99 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 21 R 8.47 4.66 0.00 1.67 1.74 0.00 3.14 0.00 0.00 3.20 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.55 0.00 22 P 0.00 4.65 0.00 1.99 1.62 0.00 3.47 0.00 0.00 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.87 0.00 23 L 8.67 4.93 0.00 1.28 1.74 0.53 0.68 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 24 C 8.84 4.97 0.00 2.91 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.16 4.57 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 S 9.16 4.38 0.00 3.98 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 27 D 8.19 4.52 0.00 2.86 2.89 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 28 N 8.15 4.22 0.00 2.92 2.96 0.00 0.00 6.81 7.23 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 29 K 8.11 4.17 0.00 1.65 1.63 0.00 1.36 0.00 0.00 1.08 0.00 0.00 2.73 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.30 1.01 7.81 30 T 8.09 4.64 4.24 0.00 0.00 0.00 0.00 0.00 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 31 Y 8.74 4.11 0.00 3.21 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 32 A 8.79 3.91 1.50 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 0.00 0.00 33 N 7.56 5.24 0.00 2.98 3.08 0.00 0.00 6.37 7.05 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 34 K 8.47 3.96 0.00 1.91 1.90 0.00 1.81 0.00 0.00 1.83 0.00 0.00 3.08 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.40 1.54 7.81 35 C 8.28 4.14 0.00 3.23 3.37 0.00 0.00 0.00 0.00 0.00 0.00 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 8.65 4.33 0.00 3.08 3.10 0.00 0.00 6.73 7.75 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 37 F 8.27 3.15 0.00 2.96 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 38 C 8.24 3.69 0.00 1.57 2.37 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.05 4.23 0.00 2.93 2.87 0.00 0.00 6.87 6.64 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 40 A 7.65 3.88 1.13 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 0.00 0.00 41 V 7.24 3.16 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 0.80 0.00 0.00 -0.11 0.00 0.00 42 V 7.55 3.50 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 0.93 0.00 0.00 0.99 0.00 0.00 43 E 8.00 3.96 0.00 2.07 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 2.31 2.31 0.00 44 S 8.36 4.22 0.00 4.03 4.14 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 45 N 8.81 4.13 0.00 2.88 2.91 0.00 0.00 6.98 7.40 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 46 G 8.03 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 47 T 7.53 4.00 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 1.24 0.00 0.00 48 L 7.80 4.20 0.00 1.55 1.42 1.10 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 49 T 8.67 4.85 4.27 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 1.22 0.00 0.00 50 L 8.34 4.26 0.00 1.10 1.32 -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 51 S 8.86 4.34 0.00 3.86 3.82 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 0.00 0.00 0.00 0.00 52 H 7.11 4.47 0.00 3.19 3.27 0.00 5.70 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 F 8.46 4.27 0.00 3.14 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 54 G 8.74 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.16 4.15 0.00 1.90 1.89 0.00 1.50 0.00 0.00 1.74 0.00 0.00 2.91 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.46 1.57 7.81 56 C 8.73 4.52 0.00 2.98 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