NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 10 R 4.2404 8.2549 117.2710 56.3846 30.5780 175.8818 11 S 4.1023 8.8827 112.1645 57.4224 62.8549 174.0974 12 G 3.7567 7.6887 111.8465 47.6513 0.0000 175.9577 13 R 4.0367 7.5539 115.6165 58.6105 29.8754 177.7175 14 F 4.9071 8.2195 117.2665 58.0267 39.8319 176.6952 15 G 3.8957 7.5715 107.9422 46.1445 0.0000 174.4294 16 A 4.3248 8.6309 128.3888 52.6008 18.4519 177.6995 17 R 4.0553 7.4544 118.0866 56.9340 31.4693 177.5691 18 Y 3.7488 8.1058 115.9936 57.5136 36.8101 171.3533 19 G 4.1210 7.6758 103.6122 45.6677 0.0000 174.0877 20 R 3.9010 8.4524 117.5220 59.5318 29.9724 179.0944 21 V 3.5994 7.8173 116.7177 66.4323 31.5144 178.1040 22 S 4.1056 8.0613 114.1163 61.7327 62.4785 176.7347 23 R 4.3470 7.9271 117.7530 58.3429 29.4081 178.6381 24 R 3.9476 8.1932 120.5233 59.5916 30.1742 178.4047 25 R 4.0437 8.1151 117.6786 58.7838 30.0068 179.1463 26 V 3.5735 7.7759 117.9007 65.5953 31.3924 177.9362 27 A 3.9236 7.7426 120.1679 55.2056 18.3411 179.1596 28 E 3.8938 8.0631 116.7216 59.7998 29.6147 180.0260 29 I 3.7079 7.6932 119.3922 64.5892 37.2274 178.5018 30 E 4.0604 8.3402 119.4933 59.1299 28.9886 179.3694 31 S 4.0867 8.6499 113.7586 61.4777 62.3069 175.6439 32 E 4.4042 8.0716 122.8328 58.7379 29.1162 178.3712 33 M 4.4777 7.9867 117.9242 58.4695 32.4634 177.2085 34 N 4.7537 8.2551 114.1476 53.3128 38.9603 174.8786 35 E 4.1069 7.5920 120.2837 56.4903 30.2273 175.0401 36 D 5.0305 8.3000 119.6580 53.8836 41.8891 176.1155 37 H 5.0634 8.6689 120.3015 53.6962 31.9043 173.6184 38 A 4.6693 8.5163 124.1869 51.6765 19.0840 176.8620 39 C 4.2503 8.9586 124.0925 58.8324 32.1079 173.1429 40 P 4.1020 0.0000 0.0000 65.2447 30.9957 176.5468 41 N 4.0742 7.2191 116.9128 55.4796 39.9391 178.2962 42 C 4.9392 7.6889 121.4037 57.3333 29.4385 175.4899 43 G 4.1536 8.4758 102.6471 46.0415 0.0000 171.2217 44 E 4.2215 8.1439 122.1569 55.3201 30.9942 176.2630 45 D 5.3392 8.3316 126.5960 53.3609 38.8165 176.0974 46 R 4.7859 7.6457 116.4382 55.7406 33.4800 175.0385 47 V 4.7459 8.0026 119.5811 62.5509 32.3805 175.0334 48 D 5.3197 9.1904 126.5851 52.3373 45.1734 175.2531 49 R 3.4347 8.5669 120.9095 56.0475 30.7096 176.2156 50 Q 4.2895 8.3628 122.8083 55.2619 30.8082 175.7233 51 G 3.6304 6.9206 103.6033 45.5920 0.0000 170.6945 52 T 3.7366 8.3026 116.7960 64.9928 68.3000 174.3557 53 G 4.3328 8.6388 114.0505 46.4873 0.0000 171.3609 54 I 4.6590 7.1893 120.8892 58.8992 39.7842 174.7906 55 W 5.0906 8.6533 126.4184 54.9517 33.2159 174.3860 56 Q 5.1997 9.1094 123.3171 55.1118 32.7591 172.8212 57 C 5.1788 9.4041 128.0154 58.6194 32.0786 174.5954 58 S 4.2599 8.8510 121.9628 61.0857 62.3409 174.4495 59 Y 4.3979 7.5686 122.8741 59.4627 38.5773 175.3226 60 C 4.0323 7.9468 112.8013 57.8757 30.7565 174.6313 61 D 4.5389 8.3054 119.2659 54.8834 38.6706 173.0046 62 Y 4.4210 7.6221 122.7401 58.0517 39.6802 174.6205 63 K 5.1198 8.5607 128.7382 54.7059 34.1628 174.8480 64 F 5.0008 9.4489 122.0234 55.8761 42.0614 172.9122 65 T 4.8690 8.4779 108.8023 60.9443 70.4237 174.9708 66 G 4.3483 7.5593 108.6676 46.9438 0.0000 172.4700 67 G 4.0327 8.2514 110.1486 45.1564 0.0000 174.9881 68 S 3.9668 8.4134 114.8330 60.9125 62.6766 175.2425 69 Y 5.0564 7.6294 113.2822 57.4978 39.4395 175.3643 70 K 4.6313 7.8087 119.2113 53.7857 36.5487 175.5582 71 P 2.9700 0.0000 0.0000 64.2279 31.6042 176.1836 72 E 4.8464 7.6117 117.3002 54.3699 32.9434 174.8694 73 T 4.6669 8.1060 112.5816 59.0295 71.8837 173.2970 74 P 4.3389 0.0000 0.0000 66.1559 30.9053 179.2358 75 G 3.8259 8.1409 103.8520 47.6328 0.0000 175.8800 76 G 3.6482 8.1332 108.0446 47.4571 0.0000 175.8109 77 K 4.2576 7.5417 117.9103 58.6637 32.3427 179.1708 78 T 4.0788 7.5622 116.5254 66.2619 68.2442 176.6579 79 V 3.5901 7.1823 118.2757 66.2787 31.7491 177.4848 80 R 4.0718 8.0464 117.1224 59.3179 30.2322 177.7598 81 R 4.0489 7.9638 116.3052 59.4365 30.2732 176.6556 82 S 4.3064 7.9172 114.6185 58.5341 63.2055 173.7792 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 10 R 8.25 4.24 0.00 1.90 1.38 0.00 2.98 0.00 0.00 3.22 7.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.63 0.00 11 S 8.88 4.10 0.00 4.02 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 12 G 7.69 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00 13 R 7.55 4.04 0.00 1.86 1.95 0.00 2.86 0.00 0.00 3.04 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.99 0.00 14 F 8.22 4.91 0.00 3.44 3.39 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 0.00 15 G 7.57 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 0.00 0.00 0.00 16 A 8.63 4.32 1.25 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 0.00 0.00 0.00 17 R 7.45 4.06 0.00 0.95 0.66 0.00 2.79 0.00 0.00 3.01 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.38 0.00 18 Y 8.11 3.75 0.00 3.05 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 19 G 7.68 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 20 R 8.45 3.90 0.00 1.88 2.02 0.00 3.17 0.00 0.00 3.28 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.73 0.00 21 V 7.82 3.60 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 1.08 0.00 0.00 0.94 0.00 0.00 22 S 8.06 4.11 0.00 4.08 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 23 R 7.93 4.35 0.00 2.23 2.64 0.00 3.04 0.00 0.00 3.54 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.75 0.00 24 R 8.19 3.95 0.00 2.06 2.20 0.00 3.10 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.68 0.00 25 R 8.12 4.04 0.00 1.91 1.93 0.00 3.17 0.00 0.00 3.09 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.76 0.00 26 V 7.78 3.57 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 1.09 0.00 0.00 27 A 7.74 3.92 1.39 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 0.00 0.00 0.00 28 E 8.06 3.89 0.00 2.05 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 0.00 2.34 2.53 0.00 29 I 7.69 3.71 1.82 0.00 0.00 0.71 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 0.82 0.58 0.00 0.00 30 E 8.34 4.06 0.00 2.07 1.99 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 2.30 2.38 0.00 31 S 8.65 4.09 0.00 3.92 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 32 E 8.07 4.40 0.00 2.11 1.99 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 2.38 2.38 0.00 33 M 7.99 4.48 0.00 2.35 2.44 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.97 2.76 0.00 34 N 8.26 4.75 0.00 2.78 2.89 0.00 0.00 7.06 7.27 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 35 E 7.59 4.11 0.00 2.08 1.82 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 2.33 2.57 0.00 36 D 8.30 5.03 0.00 2.53 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.67 5.06 0.00 3.09 3.12 0.00 5.61 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 38 A 8.52 4.67 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 39 C 8.96 4.25 0.00 3.15 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 40 P 0.00 4.10 0.00 1.87 1.92 0.00 3.55 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 1.80 0.00 41 N 7.22 4.07 0.00 2.16 2.43 0.00 0.00 7.00 7.65 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 42 C 7.69 4.94 0.00 3.27 2.35 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 0.00 43 G 8.48 4.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.14 4.22 0.00 1.99 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 2.02 2.26 0.00 45 D 8.33 5.34 0.00 2.59 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 46 R 7.65 4.79 0.00 1.81 1.95 0.00 3.06 0.00 0.00 3.40 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.60 0.00 47 V 8.00 4.75 2.39 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 1.18 0.00 0.00 1.15 0.00 0.00 48 D 9.19 5.32 0.00 2.67 2.55 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 0.00 0.00 0.00 0.00 49 R 8.57 3.43 0.00 1.13 1.49 0.00 2.99 0.00 0.00 2.99 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.50 0.00 50 Q 8.36 4.29 0.00 1.79 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.70 0.00 0.00 0.00 0.00 0.00 2.17 2.32 0.00 51 G 6.92 3.63 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 0.00 52 T 8.30 3.74 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 1.07 0.00 0.00 53 G 8.64 4.33 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 0.00 0.00 0.00 54 I 7.19 4.66 1.59 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.66 0.74 0.00 0.00 55 W 8.65 5.09 0.00 1.78 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 56 Q 9.11 5.20 0.00 2.11 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.95 0.00 0.00 0.00 0.00 0.00 2.34 2.59 0.00 57 C 9.40 5.18 0.00 3.29 3.02 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 58 S 8.85 4.26 0.00 4.14 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 59 Y 7.57 4.40 0.00 2.92 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 60 C 7.95 4.03 0.00 3.02 2.97 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 61 D 8.31 4.54 0.00 2.91 2.91 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 0.00 0.00 0.00 62 Y 7.62 4.42 0.00 3.21 2.95 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 0.00 0.00 0.00 0.00 63 K 8.56 5.12 0.00 1.79 1.63 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.26 1.37 7.81 64 F 9.45 5.00 0.00 2.99 2.39 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 0.00 65 T 8.48 4.87 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 1.20 0.00 0.00 66 G 7.56 4.35 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 0.00 0.00 0.00 0.00 67 G 8.25 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 0.00 0.00 0.00 68 S 8.41 3.97 0.00 3.06 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 Y 7.63 5.06 0.00 3.02 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 70 K 7.81 4.63 0.00 1.72 1.50 0.00 1.68 0.00 0.00 1.87 0.00 0.00 3.04 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.59 1.51 7.81 71 P 0.00 2.97 0.00 1.79 0.80 0.00 3.09 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.23 0.00 72 E 7.61 4.85 0.00 1.85 1.81 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 2.20 2.21 0.00 73 T 8.11 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 1.21 0.00 0.00 74 P 0.00 4.34 0.00 2.18 2.17 0.00 3.61 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.18 0.00 75 G 8.14 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 0.00 0.00 0.00 76 G 8.13 3.65 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 0.00 0.00 0.00 77 K 7.54 4.26 0.00 1.95 1.88 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.14 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.66 7.81 78 T 7.56 4.08 4.46 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 1.21 0.00 0.00 79 V 7.18 3.59 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 0.76 0.00 0.00 1.02 0.00 0.00 80 R 8.05 4.07 0.00 1.84 1.97 0.00 3.30 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 81 R 7.96 4.05 0.00 1.98 2.03 0.00 3.16 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.61 0.00 82 S 7.92 4.31 0.00 3.98 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