NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 50 K 4.3080 8.1727 120.1360 56.1105 32.9389 176.1278 51 K 3.8247 8.6480 126.3971 56.9585 32.3845 174.1715 52 E 4.2228 8.2109 114.5153 56.7770 30.6178 176.7211 53 L 3.8786 7.0348 122.5461 57.0716 42.3522 175.8988 54 H 4.6904 7.8807 122.8681 53.8237 29.9657 174.1223 55 P 4.1941 0.0000 0.0000 63.1557 31.2045 174.2798 56 E 3.8660 8.0158 120.9936 56.7088 26.9315 173.9956 57 F 4.1526 9.3344 122.5603 58.6899 39.6450 176.2067 58 H 4.2529 8.6270 116.2412 56.3491 26.3338 176.5272 59 E 4.0865 8.4442 119.1556 59.5396 29.2363 177.2937 60 D 4.2712 8.1731 118.3629 57.3927 41.1670 177.9408 61 A 4.3688 7.9431 118.4495 54.6149 18.5637 178.9951 62 K 4.1440 7.6719 117.6219 59.3060 32.2588 179.4696 63 V 3.9219 8.1888 119.9007 64.1725 32.9861 176.8353 64 Y 4.3740 7.7551 118.9761 56.4355 36.3238 174.9541 65 C 4.4305 8.0883 120.6981 62.4178 29.1156 175.1720 66 N 4.4139 8.3312 117.3900 56.4090 39.9065 176.4665 67 G 3.8286 7.7517 105.1725 46.7893 0.0000 175.9408 68 E 4.5971 8.6205 128.7941 53.9913 30.8539 176.2987 69 L 4.2791 8.5379 124.3146 56.5588 42.1362 178.8211 70 V 3.6785 7.8037 118.4007 66.0652 31.3665 176.4929 71 M 4.1314 7.4726 118.6803 57.6823 32.4195 175.5597 72 T 4.5822 7.3657 108.1837 59.2072 71.6673 173.4196 73 T 3.7936 8.7383 115.0338 62.4978 69.0043 175.2559 74 G 3.9855 8.6391 120.4435 44.6211 0.0000 172.8196 75 G 3.8918 8.1310 99.0667 46.2722 0.0000 173.8948 76 T 4.3457 7.7612 114.7600 62.7474 69.1249 176.5324 77 K 4.5587 7.7392 126.6258 56.5735 31.2641 179.8562 78 K 4.4142 8.2851 120.5544 55.3761 30.9944 175.1881 79 E 4.0934 8.4798 123.6711 59.2896 30.3289 176.8579 80 Y 4.9703 7.4459 113.9085 55.9005 40.2625 172.6826 81 V 4.0863 7.3100 119.5572 59.6902 34.2897 174.3088 82 V 3.5160 8.3038 121.2028 63.3549 32.6091 174.2100 83 D 4.3276 9.0939 128.6245 55.2900 40.0286 177.3983 84 V 4.3232 8.2462 107.8895 60.4836 35.9743 174.1233 85 W 3.5414 9.4177 135.0000 58.2157 29.9332 173.9724 86 S 3.6190 8.2719 113.9287 59.0045 60.8428 172.2271 87 G 4.3243 8.3962 118.1661 44.8954 0.0000 170.6186 88 N 4.9476 7.9953 115.5280 52.1472 41.2892 174.0036 89 H 4.9232 8.5202 125.3834 53.6301 29.5568 170.9774 90 P 4.6893 0.0000 0.0000 61.6348 33.3217 177.2762 91 F 4.4894 8.9051 118.8457 61.0209 39.4759 176.4041 92 Y 3.9721 8.3997 116.3961 58.9468 38.1682 174.7531 93 L 4.5558 7.5661 121.1679 54.2651 43.8956 175.0412 94 G 4.4073 9.0444 119.9262 46.0950 0.0000 174.5510 95 N 4.3094 7.6750 116.2729 55.4550 38.4806 176.5692 96 R 3.7561 7.3223 117.6863 59.3748 30.6990 177.8032 97 S 4.2882 7.5075 116.4582 57.2638 61.0124 172.3089 98 A 3.8645 7.7493 122.8744 51.5639 18.1642 177.6934 99 L 3.9471 8.3457 124.9595 55.7129 41.8320 176.4940 100 M 4.0978 8.5232 126.6621 55.9137 32.5608 176.5561 101 V 4.2019 8.1338 118.6323 59.1322 32.6252 173.0767 102 D 4.6398 8.3869 121.0800 52.0846 42.3169 174.4712 103 A 4.7941 8.3726 129.0323 50.2070 21.2949 174.9437 104 D 4.7400 8.2064 119.3399 51.9475 42.7782 173.8944 105 Q 4.4594 8.5015 120.1266 54.3265 29.8164 175.0277 106 V 4.1024 8.0924 125.2684 60.1564 32.9567 175.4613 107 E 4.0676 8.6570 123.7151 56.2070 30.0174 176.0262 108 K 4.6908 8.3875 124.3669 54.5607 35.6239 176.2398 109 F 4.7136 8.4478 123.4708 56.9146 38.0208 174.4386 110 R 3.9928 7.4433 123.0716 54.6954 32.5945 174.6752 111 K 4.2185 8.3134 125.6329 55.4679 31.3580 176.0488 112 R 4.5797 7.9965 124.3100 54.2008 33.9168 174.9508 113 F 4.4799 8.9987 124.9069 57.5754 39.5926 174.1390 114 A 4.3993 9.4502 131.1813 49.6986 20.8494 173.9129 115 G 3.2405 8.1973 107.6413 43.5155 0.0000 173.6119 116 L 4.3046 7.9160 126.0188 53.9361 42.6429 177.3800 117 S 4.2488 8.6397 114.5062 60.6266 63.1137 174.2716 118 E 4.5497 7.9507 120.8461 53.8946 30.9858 174.4289 119 I 4.3046 8.0705 125.9739 60.1400 39.4205 174.2305 120 M 4.6459 7.9408 124.0605 54.3800 35.0076 173.8911 121 E 4.1206 8.7190 124.4196 56.5276 29.8483 176.2912 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 50 K 8.17 4.31 0.00 1.85 1.85 0.00 1.64 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.43 1.44 7.81 51 K 8.65 3.82 0.00 1.80 1.84 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.50 7.81 52 E 8.21 4.22 0.00 2.11 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 2.26 2.29 0.00 53 L 7.03 3.88 0.00 1.61 1.85 0.94 0.99 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 54 H 7.88 4.69 0.00 3.25 3.20 0.00 5.73 0.00 0.00 0.00 0.00 6.89 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 4.19 0.00 1.88 2.03 0.00 3.97 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 1.73 1.85 0.00 56 E 8.02 3.87 0.00 2.08 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 2.30 2.54 0.00 57 F 9.33 4.15 0.00 2.98 3.17 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 58 H 8.63 4.25 0.00 3.38 3.38 0.00 5.65 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 E 8.44 4.09 0.00 2.25 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 0.00 2.40 2.39 0.00 60 D 8.17 4.27 0.00 2.69 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 61 A 7.94 4.37 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.67 4.14 0.00 1.97 1.89 0.00 1.97 0.00 0.00 1.86 0.00 0.00 3.15 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.54 1.74 7.81 63 V 8.19 3.92 2.19 0.00 0.00 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 0.99 0.00 0.00 64 Y 7.76 4.37 0.00 3.18 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 65 C 8.09 4.43 0.00 2.97 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 66 N 8.33 4.41 0.00 2.64 2.83 0.00 0.00 6.97 7.98 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 67 G 7.75 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 68 E 8.62 4.60 0.00 1.98 1.87 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 2.30 2.24 0.00 69 L 8.54 4.28 0.00 1.64 1.74 0.96 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 70 V 7.80 3.68 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 0.76 0.00 0.00 0.94 0.00 0.00 71 M 7.47 4.13 0.00 2.02 2.03 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.49 0.00 72 T 7.37 4.58 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 73 T 8.74 3.79 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 74 G 8.64 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 75 G 8.13 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 0.00 0.00 0.00 76 T 7.76 4.35 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 77 K 7.74 4.56 0.00 1.80 1.56 0.00 1.79 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.47 7.81 78 K 8.29 4.41 0.00 1.72 1.90 0.00 1.65 0.00 0.00 1.71 0.00 0.00 3.15 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.46 7.81 79 E 8.48 4.09 0.00 1.96 2.05 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 2.35 2.34 0.00 80 Y 7.45 4.97 0.00 2.82 2.84 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 0.00 0.00 0.00 81 V 7.31 4.09 2.03 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 0.64 0.00 0.00 0.87 0.00 0.00 82 V 8.30 3.52 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 0.76 0.00 0.00 0.86 0.00 0.00 83 D 9.09 4.33 0.00 2.67 2.43 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 0.00 84 V 8.25 4.32 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 0.80 0.00 0.00 0.98 0.00 0.00 85 W 9.42 3.54 0.00 3.62 3.17 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 86 S 8.27 3.62 0.00 4.18 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 87 G 8.40 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 N 8.00 4.95 0.00 2.71 2.75 0.00 0.00 6.99 7.89 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 89 H 8.52 4.92 0.00 3.10 3.23 0.00 5.98 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 P 0.00 4.69 0.00 2.46 2.28 0.00 3.85 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 2.16 1.99 0.00 91 F 8.91 4.49 0.00 2.95 3.18 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 92 Y 8.40 3.97 0.00 2.92 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 93 L 7.57 4.56 0.00 1.67 1.55 1.03 1.20 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 94 G 9.04 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 N 7.67 4.31 0.00 2.28 2.42 0.00 0.00 6.84 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 96 R 7.32 3.76 0.00 1.65 1.87 0.00 3.24 0.00 0.00 3.23 7.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.56 0.00 97 S 7.51 4.29 0.00 3.88 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 98 A 7.75 3.86 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 99 L 8.35 3.95 0.00 1.61 1.63 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 100 M 8.52 4.10 0.00 1.99 1.96 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.62 0.00 101 V 8.13 4.20 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 0.84 0.00 0.00 0.93 0.00 0.00 102 D 8.39 4.64 0.00 2.58 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 0.00 103 A 8.37 4.79 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 0.00 104 D 8.21 4.74 0.00 2.72 2.63 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 0.00 105 Q 8.50 4.46 0.00 2.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.90 0.00 0.00 0.00 0.00 0.00 2.24 2.31 0.00 106 V 8.09 4.10 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 0.76 0.00 0.00 0.94 0.00 0.00 107 E 8.66 4.07 0.00 1.96 1.92 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 2.34 2.36 0.00 108 K 8.39 4.69 0.00 1.76 1.70 0.00 1.84 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.55 1.34 7.81 109 F 8.45 4.71 0.00 2.90 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 0.00 110 R 7.44 3.99 0.00 1.66 1.65 0.00 3.25 0.00 0.00 3.12 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.46 0.00 111 K 8.31 4.22 0.00 1.65 1.66 0.00 1.74 0.00 0.00 1.67 0.00 0.00 2.78 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.38 1.43 7.81 112 R 8.00 4.58 0.00 1.76 1.76 0.00 3.24 0.00 0.00 3.14 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 113 F 9.00 4.48 0.00 2.89 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 0.00 114 A 9.45 4.40 1.08 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 0.00 0.00 0.00 0.00 0.00 115 G 8.20 3.24 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 0.00 0.00 0.00 0.00 116 L 7.92 4.30 0.00 1.77 1.62 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 117 S 8.64 4.25 0.00 4.00 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 0.00 118 E 7.95 4.55 0.00 1.93 1.87 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 2.20 2.27 0.00 119 I 8.07 4.30 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 1.30 0.97 0.92 0.00 0.00 120 M 7.94 4.65 0.00 1.97 1.86 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.51 0.00 121 E 8.72 4.12 0.00 1.95 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 2.29 2.36 0.00