NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3301 8.3049 120.3484 56.4436 33.3932 174.5912 2 S 3.4702 8.4800 118.0948 59.3218 60.8102 171.6651 3 A 4.4198 8.6608 122.7670 50.7701 18.4744 175.5521 4 Q 4.5472 7.1847 120.1353 54.5373 34.0846 176.5697 5 T 4.2808 8.0519 109.6805 60.7657 67.3940 174.5554 6 V 3.8118 7.3548 117.0521 62.7732 33.0745 176.2691 7 S 4.4299 9.9488 125.7752 58.8184 61.1639 170.0234 8 G 4.2068 7.3439 104.5440 43.3645 0.0000 170.1589 9 P 4.3733 0.0000 0.0000 62.5014 32.0697 176.3817 10 T 4.3192 8.0781 110.4146 60.7353 70.3191 175.3415 11 E 3.9589 8.8045 120.5627 59.8984 29.2247 179.3104 12 D 4.3811 8.1193 118.1551 57.5867 40.7918 178.8675 13 Q 3.9763 7.9107 118.4790 58.7028 28.7093 178.6661 14 V 3.1943 7.4366 119.0175 65.6833 31.3328 178.0410 15 E 3.9720 7.9600 118.0392 59.5236 29.4530 179.1920 16 I 3.7775 7.2832 118.4115 63.9230 37.0739 178.3392 17 L 3.5953 7.8980 121.8049 57.9529 41.7420 178.8241 18 E 4.3850 8.3589 118.9863 59.6498 28.8922 178.7316 19 Y 4.1393 7.9206 119.6960 60.7623 38.8553 177.8631 20 N 4.3464 8.3803 117.3753 56.3713 38.2522 176.9519 21 F 3.7536 9.2888 122.3865 61.4324 39.3153 176.3358 22 N 4.3589 8.1864 113.0973 54.0706 38.6685 176.2248 23 K 4.2863 7.0316 118.0393 58.2791 34.3517 177.6087 24 V 3.6713 8.4356 114.3902 61.0980 31.2618 175.2240 25 N 4.1650 7.3558 116.6231 52.2320 38.7995 174.7485 26 K 2.4800 7.1969 116.9898 56.9440 31.1322 174.3390 27 H 4.4363 7.0539 113.4129 52.6723 32.8508 171.1821 28 P 4.3618 0.0000 0.0000 63.0746 31.5574 175.0614 29 D 5.0336 8.5106 122.1155 51.5263 43.7337 174.5232 30 P 4.2721 0.0000 0.0000 65.9454 31.3889 179.1156 31 T 3.9144 7.8023 113.8306 67.0033 68.4196 176.7509 32 T 3.9027 7.8594 117.0562 66.4327 68.4844 176.0480 33 L 4.0022 7.8931 122.1613 58.6022 41.9909 178.7799 34 C 4.1005 7.7270 115.4231 62.8496 27.6858 176.3326 35 L 4.0313 7.6665 120.4567 57.8561 41.2196 179.6611 36 I 3.8064 8.2597 113.2375 63.6361 37.5756 178.0819 37 A 3.8568 8.2801 122.7312 54.9844 17.6880 179.4132 38 A 3.9313 7.7098 119.3914 55.3431 18.2331 179.4871 39 E 3.9589 7.7762 116.0460 58.9529 29.7884 178.3961 40 A 4.1760 8.0467 120.4303 52.8907 18.5652 177.9281 41 G 3.8736 8.2338 104.2178 45.8594 0.0000 173.0178 42 L 4.6840 8.1509 120.3025 52.4812 45.4444 175.6276 43 T 4.6931 7.9513 108.5357 59.7985 72.9889 174.2846 44 E 3.9109 8.5658 119.6039 59.5632 29.3914 178.8911 45 E 3.9198 8.2767 118.6990 59.8431 29.6604 178.9848 46 Q 4.0468 7.9782 117.1455 59.1561 28.8799 178.6134 47 T 3.6893 7.9399 116.8984 66.3831 68.4572 176.6043 48 Q 4.0685 8.7521 121.8898 59.2249 28.9312 178.2375 49 K 4.0016 7.8826 119.3238 59.0036 32.5554 178.2778 50 W 4.2380 8.1656 128.1288 60.3577 30.9731 178.0727 51 F 5.0224 8.9998 118.5015 60.8665 38.2431 177.8622 52 K 4.1667 8.4927 118.6305 59.9109 32.0439 179.2542 53 Q 3.8607 7.9351 118.4686 58.9745 28.5530 178.4874 54 R 3.4459 7.4346 119.2341 58.2067 30.0042 178.4626 55 L 4.4657 7.7996 118.7688 57.9919 41.7217 179.3630 56 A 3.9919 7.6446 120.0021 55.3361 18.3076 179.5953 57 E 3.9231 7.7470 116.8173 59.1033 29.4947 179.2711 58 W 4.3517 9.0147 128.8731 60.8384 30.7589 178.3075 59 R 3.1968 7.8753 117.7991 58.7770 29.1180 179.4339 60 R 3.8048 7.3838 116.6897 59.3044 30.2334 179.0118 61 S 4.2466 7.9193 113.3997 61.8062 63.0729 176.3795 62 E 4.2890 8.1829 118.8751 55.9193 30.6080 175.7917 63 G 3.6439 7.4814 108.8952 45.2437 0.0000 171.1738 64 L 4.5636 7.3628 120.7481 52.3730 44.2510 176.2671 65 P 4.4860 0.0000 0.0000 62.9197 30.2942 178.2797 66 S 3.6135 7.6305 127.4260 61.0112 60.8294 172.0366 67 E 4.3847 8.6347 124.6057 59.4139 30.3093 176.4780 68 C 4.3398 7.5804 114.9799 58.7930 29.1869 173.9663 69 R 4.1482 8.2214 121.0799 56.0748 28.4633 175.3036 70 S 4.5401 8.0921 120.1256 56.4989 66.4589 174.6907 71 V 3.7831 8.3695 119.0547 60.5603 30.9050 176.4150 72 T 4.0896 8.3361 116.8331 61.1275 68.3653 174.3416 73 D 4.4657 8.5046 125.2684 54.1656 41.2977 175.8851 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 4.33 0.00 1.97 2.03 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.63 0.00 2 S 8.48 3.47 0.00 4.13 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 3 A 8.66 4.42 1.24 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 4 Q 7.18 4.55 0.00 1.99 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 7.50 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 5 T 8.05 4.28 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 1.21 0.00 0.00 6 V 7.35 3.81 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 0.68 0.00 0.00 0.97 0.00 0.00 7 S 9.95 4.43 0.00 4.05 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 8 G 7.34 4.21 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 0.00 0.00 0.00 9 P 0.00 4.37 0.00 2.11 2.00 0.00 3.84 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.01 0.00 10 T 8.08 4.32 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 1.20 0.00 0.00 11 E 8.80 3.96 0.00 2.00 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 2.41 2.37 0.00 12 D 8.12 4.38 0.00 2.64 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 13 Q 7.91 3.98 0.00 2.17 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 7.02 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 14 V 7.44 3.19 2.26 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 1.27 0.00 0.00 1.08 0.00 0.00 15 E 7.96 3.97 0.00 2.09 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 2.39 2.59 0.00 16 I 7.28 3.78 1.85 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.95 0.88 0.00 0.00 17 L 7.90 3.60 0.00 0.95 0.13 0.40 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 18 E 8.36 4.38 0.00 2.22 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 0.00 2.93 2.73 0.00 19 Y 7.92 4.14 0.00 3.03 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.38 4.35 0.00 3.19 3.25 0.00 0.00 7.00 7.48 0.00 0.00 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 F 9.29 3.75 0.00 3.89 3.50 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 22 N 8.19 4.36 0.00 2.90 2.83 0.00 0.00 7.44 7.80 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 23 K 7.03 4.29 0.00 1.53 1.41 0.00 1.45 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.01 1.43 7.81 24 V 8.44 3.67 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 0.86 0.00 0.00 0.59 0.00 0.00 25 N 7.36 4.16 0.00 2.57 2.68 0.00 0.00 5.81 7.03 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 26 K 7.20 2.48 0.00 1.06 0.81 0.00 1.52 0.00 0.00 1.19 0.00 0.00 2.61 0.00 0.00 2.80 0.00 0.00 0.00 0.00 0.30 0.21 7.81 27 H 7.05 4.44 0.00 2.88 3.00 0.00 5.81 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 P 0.00 4.36 0.00 2.27 2.19 0.00 3.28 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.94 0.00 29 D 8.51 5.03 0.00 2.72 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.27 0.00 2.22 2.08 0.00 3.67 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.19 0.00 31 T 7.80 3.91 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 32 T 7.86 3.90 4.29 0.00 0.00 0.00 0.00 0.00 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 33 L 7.89 4.00 0.00 2.14 1.71 1.23 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 34 C 7.73 4.10 0.00 3.05 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 35 L 7.67 4.03 0.00 1.93 1.72 0.93 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 36 I 8.26 3.81 2.09 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.96 1.07 0.00 0.00 37 A 8.28 3.86 1.40 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 0.00 0.00 38 A 7.71 3.93 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.78 3.96 0.00 2.12 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 2.33 2.36 0.00 40 A 8.05 4.18 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 41 G 8.23 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 42 L 8.15 4.68 0.00 1.43 1.50 0.76 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.95 4.69 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 1.20 0.00 0.00 44 E 8.57 3.91 0.00 2.08 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 2.41 2.44 0.00 45 E 8.28 3.92 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 2.40 2.38 0.00 46 Q 7.98 4.05 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.67 0.00 0.00 0.00 0.00 0.00 2.44 2.63 0.00 47 T 7.94 3.69 4.21 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 0.60 0.00 0.00 48 Q 8.75 4.07 0.00 2.18 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.86 0.00 0.00 0.00 0.00 0.00 2.41 2.48 0.00 49 K 7.88 4.00 0.00 2.09 1.91 0.00 1.87 0.00 0.00 1.66 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.49 1.49 7.81 50 W 8.17 4.24 0.00 3.53 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 51 F 9.00 5.02 0.00 3.30 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 52 K 8.49 4.17 0.00 2.05 2.21 0.00 1.34 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.71 1.57 7.81 53 Q 7.94 3.86 0.00 2.24 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.70 0.00 0.00 0.00 0.00 0.00 1.91 2.00 0.00 54 R 7.43 3.45 0.00 0.98 0.78 0.00 2.59 0.00 0.00 2.64 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 55 L 7.80 4.47 0.00 2.00 1.94 1.09 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 56 A 7.64 3.99 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.75 3.92 0.00 2.09 1.98 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 2.44 2.34 0.00 58 W 9.01 4.35 0.00 3.55 3.70 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 59 R 7.88 3.20 0.00 1.88 1.66 0.00 3.05 0.00 0.00 2.92 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.66 0.00 60 R 7.38 3.80 0.00 1.91 1.94 0.00 3.13 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.89 0.00 61 S 7.92 4.25 0.00 3.89 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 62 E 8.18 4.29 0.00 1.84 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 2.47 2.76 0.00 63 G 7.48 3.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 L 7.36 4.56 0.00 1.08 1.33 -0.07 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 65 P 0.00 4.49 0.00 2.26 2.04 0.00 3.81 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.94 0.00 66 S 7.63 3.61 0.00 4.03 3.47 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.63 4.38 0.00 1.96 1.98 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 2.29 2.30 0.00 68 C 7.58 4.34 0.00 2.96 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 69 R 8.22 4.15 0.00 1.75 1.88 0.00 3.22 0.00 0.00 3.22 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.70 0.00 70 S 8.09 4.54 0.00 3.82 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 71 V 8.37 3.78 2.07 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 0.67 0.00 0.00 0.92 0.00 0.00 72 T 8.34 4.09 4.22 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 1.19 0.00 0.00 73 D 8.50 4.47 0.00 2.61 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