NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4495 8.3049 120.3258 54.8384 34.0723 175.9594 2 L 4.3893 7.7780 115.7979 53.0611 42.8994 174.4513 3 Q 4.3377 7.3076 115.6850 55.5617 31.1461 172.2381 4 K 4.5753 8.3823 117.7809 55.8148 36.1652 174.7562 5 K 4.4292 8.4531 115.8296 56.8526 33.2377 178.2690 6 I 3.6357 8.6822 130.7483 64.7243 37.5262 175.9015 7 E 3.6082 8.2574 119.0839 60.1889 29.4630 178.3367 8 E 4.1983 7.9946 116.7229 59.3685 29.7457 178.7191 9 I 3.6478 7.1765 119.9993 64.1978 37.3602 177.3450 10 A 3.5370 7.5819 120.7146 53.9083 18.5245 179.0894 11 A 4.4190 7.7953 119.9151 54.3078 18.4071 179.1675 12 K 4.5834 8.0724 115.0050 57.2269 33.5026 175.1606 13 Y 3.7864 8.8817 117.5486 58.6855 37.3093 176.5586 14 K 4.6181 7.8813 123.0310 56.0885 30.2359 174.8543 15 H 4.1035 9.0837 123.2799 58.5274 27.5841 175.6220 16 S 3.6808 7.5068 111.2099 61.8122 62.9637 174.5924 17 V 4.3414 7.6287 108.9556 63.0300 35.0770 178.3750 18 V 3.7135 8.0502 118.7164 64.6469 31.2183 177.0918 19 K 5.0093 7.8768 123.4132 57.0074 31.3706 177.9541 20 K 3.8970 8.6618 123.4202 60.5074 32.8762 178.4447 21 C 4.4790 8.6072 117.3604 59.2972 39.0073 174.6199 22 C 4.0301 9.0115 119.8794 60.3990 40.4508 175.9011 23 Y 3.7090 8.3158 117.8797 61.2238 37.5430 178.1275 24 D 4.7106 8.5244 120.0240 57.9195 40.8119 179.1286 25 G 3.1789 8.5721 103.4180 47.5941 0.0000 174.2213 26 A 4.4287 7.6345 121.2550 51.2790 19.0323 177.7075 27 S 4.4476 7.8678 116.0793 61.1786 63.9940 175.6885 28 V 3.9791 7.5036 117.6347 60.0549 32.6392 174.6455 29 N 4.2262 8.5481 118.1750 53.1137 39.2739 174.8319 30 N 4.3809 8.7205 119.4753 55.5570 37.1941 175.2925 31 D 4.7710 7.7520 115.1807 53.5998 43.5065 175.7809 32 E 4.1361 8.2849 121.6211 59.1284 29.8773 177.7315 33 T 4.5750 7.7593 113.3769 64.7451 71.3028 176.6924 34 C 3.3660 8.1959 120.9193 59.3466 44.5430 173.9668 35 E 4.2879 7.6508 119.5087 57.1476 29.0674 177.5280 36 Q 3.9384 7.8715 121.3868 58.8841 29.2255 179.3196 37 R 4.3003 8.4159 117.7004 57.2703 30.9496 177.1656 38 A 4.7711 7.9256 119.0414 51.9712 18.7469 177.0319 39 A 4.5337 7.7363 120.6363 54.7290 21.7786 178.3018 40 R 4.3730 7.6018 112.9832 55.3517 29.6878 177.2994 41 I 3.9849 7.3887 118.3417 62.0528 38.0004 176.4274 42 S 4.4661 8.2833 120.1613 59.5323 63.8242 175.4766 43 L 4.6799 7.3769 121.6222 54.3083 41.0833 176.7479 44 G 3.9114 8.3273 105.7332 46.2898 0.0000 171.5825 45 P 4.1010 0.0000 0.0000 64.2090 32.6799 176.5806 46 R 4.4393 7.4166 123.8578 56.4829 33.2595 177.6299 47 C 4.3779 7.6342 115.4094 59.5438 41.1850 176.1218 48 I 3.4185 7.3765 114.4361 64.1276 37.3248 178.0811 49 K 4.0187 8.0821 120.4378 58.7721 32.0193 178.5687 50 A 4.1150 8.2374 120.8961 55.7301 18.4291 179.3254 51 F 4.4829 8.8211 111.3286 58.8811 38.0433 177.5748 52 T 3.8784 8.3630 117.6624 66.6571 68.5395 176.4031 53 E 4.0012 8.2986 121.1454 59.0971 29.6664 177.8816 54 C 4.7096 8.4024 120.1826 58.7155 43.9934 174.8028 55 C 3.9599 8.1914 120.5636 59.5033 44.4626 175.6425 56 V 3.6018 7.8960 115.5945 63.7039 31.2095 178.6106 57 V 3.5440 7.8101 118.2622 65.1193 31.0631 177.9371 58 A 3.8946 7.8603 122.2206 54.9391 17.8493 179.5059 59 S 3.9878 8.1201 113.3235 61.4049 62.4597 176.4153 60 Q 3.9783 8.2492 122.3167 60.0586 28.8222 178.8593 61 L 4.1312 8.5742 121.2054 57.3036 40.4497 179.9820 62 R 3.5979 8.1494 120.8471 58.2200 30.2392 177.6511 63 A 4.0219 7.7237 119.8115 54.8717 18.9493 177.6821 64 N 4.9120 7.4999 111.5132 51.6647 39.0422 175.2560 65 I 3.6851 7.6412 120.0712 62.5676 37.6014 174.6791 66 S 4.6027 8.3063 121.0070 59.1841 68.9581 175.2039 67 H 4.5806 7.8873 119.4263 54.1349 31.7275 173.0388 68 K 4.1235 8.4801 120.4868 56.9979 32.1508 175.6600 69 D 4.8186 8.0463 117.4746 51.9748 42.8145 175.7797 70 M 4.5773 8.2970 128.2419 55.2662 31.7477 175.6961 71 C 4.4046 8.8191 113.2699 59.9860 28.3099 173.2635 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 1 M 8.30 4.45 0.00 2.02 2.19 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 2 L 7.78 4.39 0.00 1.70 1.70 0.92 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 3 Q 7.31 4.34 0.00 2.11 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.80 0.00 0.00 0.00 0.00 0.00 2.23 2.34 0.00 4 K 8.38 4.58 0.00 1.87 1.98 0.00 1.55 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.34 1.39 7.81 5 K 8.45 4.43 0.00 1.75 1.52 0.00 1.65 0.00 0.00 1.80 0.00 0.00 2.87 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.40 1.40 7.81 6 I 8.68 3.64 1.76 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.96 0.67 0.00 0.00 7 E 8.26 3.61 0.00 1.93 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.51 0.00 8 E 7.99 4.20 0.00 2.27 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 2.49 2.40 0.00 9 I 7.18 3.65 1.82 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 1.61 0.76 0.90 0.00 0.00 10 A 7.58 3.54 0.04 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 0.00 0.00 11 A 7.80 4.42 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 12 K 8.07 4.58 0.00 1.87 1.98 0.00 1.71 0.00 0.00 1.99 0.00 0.00 3.17 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.64 7.81 13 Y 8.88 3.79 0.00 3.25 3.19 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 0.00 0.00 0.00 0.00 14 K 7.88 4.62 0.00 1.92 1.99 0.00 1.66 0.00 0.00 1.87 0.00 0.00 3.10 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.50 1.60 7.81 15 H 9.08 4.10 0.00 3.31 3.48 0.00 5.64 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 S 7.51 3.68 0.00 3.84 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 17 V 7.63 4.34 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 0.94 0.00 0.00 0.94 0.00 0.00 18 V 8.05 3.71 2.14 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 0.85 0.00 0.00 1.08 0.00 0.00 19 K 7.88 5.01 0.00 2.22 1.81 0.00 1.87 0.00 0.00 1.87 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.45 1.48 7.81 20 K 8.66 3.90 0.00 1.78 1.90 0.00 1.72 0.00 0.00 1.61 0.00 0.00 2.99 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.38 1.55 7.81 21 C 8.61 4.48 0.00 3.23 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 22 C 9.01 4.03 0.00 2.86 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 23 Y 8.32 3.71 0.00 3.24 3.07 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 24 D 8.52 4.71 0.00 3.16 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 25 G 8.57 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 0.00 0.00 0.00 26 A 7.63 4.43 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 27 S 7.87 4.45 0.00 4.11 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 28 V 7.50 3.98 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 0.70 0.00 0.00 0.97 0.00 0.00 29 N 8.55 4.23 0.00 2.75 2.85 0.00 0.00 6.63 6.71 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 30 N 8.72 4.38 0.00 2.81 2.93 0.00 0.00 5.82 8.05 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 31 D 7.75 4.77 0.00 2.55 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 32 E 8.28 4.14 0.00 2.09 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 0.00 2.34 2.46 0.00 33 T 7.76 4.58 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 1.36 0.00 0.00 34 C 8.20 3.37 0.00 2.86 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 35 E 7.65 4.29 0.00 2.26 1.83 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 2.35 2.48 0.00 36 Q 7.87 3.94 0.00 2.11 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.68 0.00 0.00 0.00 0.00 0.00 2.40 2.54 0.00 37 R 8.42 4.30 0.00 2.01 1.13 0.00 3.10 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 1.28 0.00 38 A 7.93 4.77 1.55 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 0.00 0.00 39 A 7.74 4.53 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 40 R 7.60 4.37 0.00 1.94 2.02 0.00 3.05 0.00 0.00 3.31 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.65 0.00 41 I 7.39 3.98 1.88 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.58 0.92 0.00 0.00 42 S 8.28 4.47 0.00 3.97 3.91 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 43 L 7.38 4.68 0.00 1.70 1.72 0.92 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 44 G 8.33 3.91 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 0.00 0.00 0.00 45 P 0.00 4.10 0.00 1.99 2.02 0.00 3.71 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.05 0.00 46 R 7.42 4.44 0.00 1.83 1.83 0.00 3.23 0.00 0.00 3.34 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.53 0.00 47 C 7.63 4.38 0.00 2.61 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 48 I 7.38 3.42 2.01 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 1.67 1.05 0.72 0.00 0.00 49 K 8.08 4.02 0.00 1.86 1.92 0.00 1.71 0.00 0.00 1.85 0.00 0.00 2.96 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.57 1.53 7.81 50 A 8.24 4.12 1.60 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 0.00 0.00 51 F 8.82 4.48 0.00 3.40 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 52 T 8.36 3.88 4.63 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 1.26 0.00 0.00 53 E 8.30 4.00 0.00 2.14 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 0.00 2.34 2.34 0.00 54 C 8.40 4.71 0.00 2.90 3.20 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 0.00 0.00 0.00 0.00 55 C 8.19 3.96 0.00 2.21 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 56 V 7.90 3.60 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 0.69 0.00 0.00 0.94 0.00 0.00 57 V 7.81 3.54 2.17 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 0.92 0.00 0.00 0.96 0.00 0.00 58 A 7.86 3.89 1.33 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 59 S 8.12 3.99 0.00 3.88 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 60 Q 8.25 3.98 0.00 2.09 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.82 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 61 L 8.57 4.13 0.00 1.87 1.79 0.96 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 62 R 8.15 3.60 0.00 1.96 1.96 0.00 3.32 0.00 0.00 3.19 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 63 A 7.72 4.02 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.50 4.91 0.00 2.78 2.70 0.00 0.00 7.35 7.82 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 65 I 7.64 3.69 1.86 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 1.43 0.63 0.90 0.00 0.00 66 S 8.31 4.60 0.00 3.88 3.88 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 67 H 7.89 4.58 0.00 3.14 3.26 0.00 5.77 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 K 8.48 4.12 0.00 1.76 1.76 0.00 1.84 0.00 0.00 1.76 0.00 0.00 3.06 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.44 1.40 7.81 69 D 8.05 4.82 0.00 2.74 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 70 M 8.30 4.58 0.00 1.99 1.82 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.63 0.00 71 C 8.82 4.40 0.00 3.24 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