NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 R 4.1169 8.1014 120.8577 54.6240 32.2523 177.0797 10 G 3.6761 8.1498 103.9787 44.4548 0.0000 169.3351 11 E 4.1400 7.7352 121.2355 56.5804 30.6355 174.7471 12 V 3.9005 8.5037 127.7722 65.2812 32.4686 175.3768 13 Y 4.9197 7.5727 119.0041 56.6072 42.6168 173.7250 14 S 5.0330 7.4102 116.7529 57.4727 65.5513 173.4482 15 E 4.7366 9.2732 125.7082 54.7093 34.0467 174.3372 16 K 4.8904 8.6779 121.6693 54.4973 35.3136 175.6638 17 L 4.5867 8.9670 126.3261 53.3681 44.0048 175.1625 18 F 4.8799 8.6917 125.6305 56.9357 39.9531 175.6368 19 T 4.7769 8.4574 111.8911 60.0494 71.7158 174.4764 20 E 4.3490 8.5029 124.4443 53.8461 27.8122 174.9683 21 S 4.5459 7.3922 116.3044 56.9674 65.8719 176.8448 22 E 4.0337 8.5849 118.1477 58.4568 29.9903 176.4595 23 R 4.5917 7.5242 119.7461 55.2059 31.2957 175.7616 24 T 4.1934 8.4618 122.1050 61.7261 70.9551 173.2427 25 Y 4.8784 7.9256 123.9799 56.2541 40.6099 174.5943 26 F 5.1975 8.7581 122.3491 55.7558 42.0660 174.5844 27 F 4.9499 10.0604 123.1839 56.2194 40.7275 174.4553 28 N 5.6819 9.0612 121.1724 51.3834 42.6063 174.1380 29 V 4.7427 8.6098 119.4799 61.3653 34.9991 174.4067 30 K 4.7373 8.2653 125.9436 54.3091 36.5322 174.3931 31 E 5.1549 8.2143 122.3896 54.6310 32.3108 175.6494 32 N 5.0866 9.1018 124.9006 51.8061 40.0869 175.6267 33 R 3.9351 9.0209 117.1480 59.8756 29.9731 178.7283 34 K 4.0058 8.0351 114.5137 58.1173 32.1703 178.1888 35 G 4.1848 8.2209 106.7011 44.5952 0.0000 172.8468 36 D 4.9026 8.8385 120.8412 54.1333 41.8106 175.7705 37 Y 5.2383 9.7230 121.5776 57.8096 39.9622 174.4835 38 F 5.2344 8.6577 115.6356 55.6037 41.9957 173.0308 39 L 5.0194 9.1658 123.3690 54.0019 44.4031 174.7190 40 N 5.0149 8.7631 122.7268 51.8307 42.0973 172.7857 41 I 4.8301 8.4961 127.5186 59.5397 39.9591 175.1541 42 V 4.9395 8.4800 119.9330 59.3988 35.6715 174.2489 43 E 4.8270 9.5433 125.3165 54.6152 31.8761 174.3553 44 S 5.2256 9.1610 123.0887 56.6046 64.5786 172.3902 45 K 4.9209 9.2487 129.4335 54.6095 34.4618 174.6450 46 R 4.2199 8.4323 129.1125 54.7881 30.3710 176.2450 47 S 4.2437 8.8367 122.2144 57.3351 63.1802 172.9213 48 P 4.1914 0.0000 0.0000 65.7831 31.1518 178.2324 49 S 4.0728 7.9003 111.3331 59.9941 62.9248 175.0162 50 G 3.9468 7.9996 107.9504 44.8881 0.0000 173.1949 51 D 4.6789 7.5869 119.6183 53.6562 42.6313 175.2880 52 F 5.1957 8.7036 119.9173 56.0152 41.0196 174.8436 53 E 4.5805 9.2954 124.4454 54.9510 31.2812 175.1971 54 R 5.0338 8.5747 123.5570 54.7082 32.7198 174.9006 55 H 4.9004 9.1225 121.8322 54.0372 31.2298 173.2151 56 S 5.0565 8.7757 117.9769 56.3635 65.0659 172.9387 57 I 4.6060 8.5821 127.4042 59.4657 40.1910 174.3649 58 F 5.1618 8.7889 124.6818 55.6246 41.7601 175.1660 59 V 4.2011 8.4815 121.7655 61.2352 34.5149 174.7154 60 Y 4.8188 8.5512 125.4005 57.5206 39.1849 175.9733 61 E 4.0569 8.8942 123.6927 59.8905 29.4465 179.5282 62 E 4.1717 8.3538 114.7694 58.3931 29.9231 177.4048 63 N 5.0494 8.2572 116.1842 52.9667 39.2924 176.0642 64 I 3.7778 7.7520 121.6428 64.3968 38.0634 177.4939 65 N 4.3972 8.1592 116.7031 56.4252 38.5359 177.2006 66 E 4.0399 8.1890 119.5955 59.0964 29.5623 178.9679 67 F 3.9840 8.5641 120.9483 61.2009 39.4536 176.7229 68 E 3.9479 8.6068 119.3296 59.4612 29.5289 178.9818 69 S 4.1095 8.1705 114.2052 61.5278 63.1249 176.1976 70 N 4.2978 8.0777 120.0817 55.7262 38.1608 177.2069 71 L 3.7166 7.8581 122.1024 58.0567 42.0940 178.9199 72 L 3.9388 8.0948 119.2651 57.9072 41.3197 179.7882 73 K 3.9334 7.9084 117.1214 59.2181 31.9784 179.0334 74 A 4.1204 7.8647 120.7465 55.1093 18.3306 179.7325 75 I 3.6184 8.0812 118.5053 64.4104 37.0496 178.4630 76 A 3.9552 8.3039 121.9924 55.0580 18.0135 179.7814 77 V 3.5060 7.5045 116.6025 66.1460 31.6702 178.3866 78 I 3.7265 7.6268 118.8775 64.4932 37.1887 178.4045 79 K 3.9707 8.2054 119.3894 59.5354 31.5952 179.2104 80 Q 3.9777 8.1372 119.3209 58.7471 29.1999 178.0079 81 K 4.0525 7.7188 120.9016 59.4829 32.1139 178.8241 82 V 3.6033 7.3671 116.7652 66.2359 31.5568 177.6311 83 S 4.3988 7.7995 110.6634 59.7594 62.6288 174.4718 84 T 4.1971 7.6554 124.4492 63.6372 68.7565 173.7337 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 9 R 8.10 4.12 0.00 1.84 1.96 0.00 3.20 0.00 0.00 3.28 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.61 0.00 10 G 8.15 3.68 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 0.00 0.00 0.00 11 E 7.74 4.14 0.00 1.91 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.18 0.00 12 V 8.50 3.90 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.34 0.00 0.00 13 Y 7.57 4.92 0.00 3.03 2.57 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 14 S 7.41 5.03 0.00 4.08 3.56 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 15 E 9.27 4.74 0.00 1.90 1.74 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 1.60 2.35 0.00 16 K 8.68 4.89 0.00 1.18 0.94 0.00 1.77 0.00 0.00 1.44 0.00 0.00 3.03 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.61 1.45 7.81 17 L 8.97 4.59 0.00 1.85 1.92 0.99 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.69 4.88 0.00 2.98 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 19 T 8.46 4.78 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 1.43 0.00 0.00 20 E 8.50 4.35 0.00 2.00 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 2.29 2.32 0.00 21 S 7.39 4.55 0.00 3.94 3.94 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 22 E 8.58 4.03 0.00 2.17 2.23 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 2.33 2.27 0.00 23 R 7.52 4.59 0.00 1.62 1.47 0.00 3.13 0.00 0.00 3.27 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.52 0.00 24 T 8.46 4.19 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 0.54 0.00 0.00 25 Y 7.93 4.88 0.00 2.88 2.40 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 0.00 26 F 8.76 5.20 0.00 2.84 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 F 10.06 4.95 0.00 2.98 3.12 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 28 N 9.06 5.68 0.00 2.63 2.67 0.00 0.00 6.06 7.13 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 29 V 8.61 4.74 2.02 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 0.73 0.00 0.00 0.87 0.00 0.00 30 K 8.27 4.74 0.00 0.79 1.00 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.18 1.12 7.81 31 E 8.21 5.15 0.00 1.86 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.44 0.00 32 N 9.10 5.09 0.00 2.95 3.34 0.00 0.00 6.62 7.83 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 33 R 9.02 3.94 0.00 1.85 2.09 0.00 3.22 0.00 0.00 3.24 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.72 0.00 34 K 8.04 4.01 0.00 1.95 1.90 0.00 1.72 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.46 1.45 7.81 35 G 8.22 4.18 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 0.00 0.00 0.00 0.00 0.00 0.00 36 D 8.84 4.90 0.00 2.92 2.76 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 37 Y 9.72 5.24 0.00 2.81 2.83 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 38 F 8.66 5.23 0.00 3.32 3.21 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 0.00 0.00 0.00 0.00 39 L 9.17 5.02 0.00 1.77 1.48 1.04 0.27 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 40 N 8.76 5.01 0.00 2.71 2.47 0.00 0.00 7.04 7.97 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 41 I 8.50 4.83 1.76 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.61 0.64 0.00 0.00 42 V 8.48 4.94 2.15 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 0.61 0.00 0.00 1.20 0.00 0.00 43 E 9.54 4.83 0.00 2.19 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 2.15 2.03 0.00 44 S 9.16 5.23 0.00 4.20 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 K 9.25 4.92 0.00 1.82 1.66 0.00 1.69 0.00 0.00 1.58 0.00 0.00 2.78 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.29 1.32 7.81 46 R 8.43 4.22 0.00 1.51 1.65 0.00 3.21 0.00 0.00 3.01 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.53 0.00 47 S 8.84 4.24 0.00 3.86 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 48 P 0.00 4.19 0.00 2.04 2.10 0.00 3.70 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 2.01 2.07 0.00 49 S 7.90 4.07 0.00 3.94 3.97 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 50 G 8.00 3.95 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 0.00 0.00 0.00 51 D 7.59 4.68 0.00 2.59 2.57 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 52 F 8.70 5.20 0.00 2.93 2.99 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 53 E 9.30 4.58 0.00 2.08 1.88 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 2.26 2.28 0.00 54 R 8.57 5.03 0.00 1.66 1.82 0.00 3.12 0.00 0.00 3.19 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.67 0.00 55 H 9.12 4.90 0.00 3.10 3.23 0.00 5.55 0.00 0.00 0.00 0.00 6.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 S 8.78 5.06 0.00 3.80 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.58 4.61 1.80 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 1.25 0.71 0.85 0.00 0.00 58 F 8.79 5.16 0.00 2.68 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 59 V 8.48 4.20 1.72 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 0.88 0.00 0.00 -0.21 0.00 0.00 60 Y 8.55 4.82 0.00 3.07 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 E 8.89 4.06 0.00 2.39 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 62 E 8.35 4.17 0.00 2.17 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 2.34 2.35 0.00 63 N 8.26 5.05 0.00 2.90 2.98 0.00 0.00 6.44 6.90 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 64 I 7.75 3.78 2.06 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 1.01 0.00 0.00 65 N 8.16 4.40 0.00 2.82 2.88 0.00 0.00 7.14 7.66 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 66 E 8.19 4.04 0.00 2.13 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 2.44 2.45 0.00 67 F 8.56 3.98 0.00 3.28 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 68 E 8.61 3.95 0.00 2.29 2.12 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 2.33 2.38 0.00 69 S 8.17 4.11 0.00 4.09 4.11 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 70 N 8.08 4.30 0.00 2.90 2.76 0.00 0.00 6.60 6.74 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 71 L 7.86 3.72 0.00 1.26 1.59 0.79 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 72 L 8.09 3.94 0.00 1.84 1.68 0.91 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 73 K 7.91 3.93 0.00 1.86 1.84 0.00 1.67 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.61 7.81 74 A 7.86 4.12 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 75 I 8.08 3.62 1.84 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 1.42 0.65 0.89 0.00 0.00 76 A 8.30 3.96 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 77 V 7.50 3.51 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 1.01 0.00 0.00 0.95 0.00 0.00 78 I 7.63 3.73 2.03 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 1.63 0.94 0.90 0.00 0.00 79 K 8.21 3.97 0.00 1.78 1.85 0.00 1.65 0.00 0.00 1.56 0.00 0.00 2.88 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.55 7.81 80 Q 8.14 3.98 0.00 2.17 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 6.95 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 81 K 7.72 4.05 0.00 1.78 1.98 0.00 1.71 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.43 1.58 7.81 82 V 7.37 3.60 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 0.89 0.00 0.00 0.95 0.00 0.00 83 S 7.80 4.40 0.00 4.01 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 84 T 7.66 4.20 4.39 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 1.21 0.00 0.00