NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.3075 8.2549 117.2815 54.9707 30.8333 174.5993 6 P 4.2313 0.0000 0.0000 61.5778 31.7201 174.7538 7 D 4.4590 8.6455 120.3305 54.2932 42.7178 174.6897 8 Y 4.7896 8.5225 126.0927 56.4005 40.2863 175.0383 9 T 4.3849 7.7013 121.9818 62.7036 70.7016 173.3701 10 S 4.0657 6.4875 113.5585 57.4947 64.9872 176.0587 11 F 4.5433 8.3496 119.5007 59.6343 38.9685 175.9287 12 N 5.1816 8.1125 115.6314 51.7147 41.2880 174.3701 13 T 4.4296 8.1670 114.5560 60.7687 70.2452 176.0860 14 V 3.6334 7.9408 124.6637 66.2096 31.5744 177.9989 15 D 4.3985 8.1700 118.1348 57.5989 40.6561 178.5730 16 E 4.0450 8.2674 118.4702 58.9866 29.5367 178.9760 17 W 4.2510 8.4909 128.4675 60.5947 30.8816 177.8335 18 L 3.1590 8.1272 118.9198 57.6886 40.9414 179.4202 19 E 3.8459 8.1447 118.0332 59.4422 29.1968 179.3767 20 A 4.0067 8.0064 119.9344 54.3393 18.4039 178.5979 21 I 4.0812 7.0776 109.4542 60.2351 37.9717 176.0556 22 K 3.8305 7.6993 117.1337 58.2530 29.9610 175.9027 23 M 4.5790 8.1823 117.4104 54.8959 32.5608 178.3083 24 G 3.6912 8.0737 111.2708 48.4864 0.0000 176.0372 25 Q 3.9642 7.7667 116.1008 58.1576 28.9726 176.7471 26 Y 4.6368 7.8007 116.3542 57.8754 38.1811 176.9826 27 K 3.9065 7.8976 122.1910 59.8672 32.1248 178.6450 28 E 4.0722 8.1982 118.7850 59.2849 29.1810 178.7362 29 S 4.2809 8.2848 114.8697 61.5840 62.9839 176.5531 30 F 4.1400 8.8573 120.2921 60.5771 38.6786 177.6238 31 A 4.1047 8.2290 120.2593 55.3642 18.0156 179.4627 32 N 4.3215 8.6139 113.9268 55.6723 38.6551 176.4167 33 A 4.4720 7.5438 118.8819 51.5886 19.4733 177.9393 34 G 3.7267 8.0932 106.1731 45.2525 0.0000 175.2009 35 F 4.4168 7.6222 119.5205 56.4051 37.0820 175.1949 36 T 4.5768 7.9962 110.8932 60.8055 70.3290 175.5005 37 S 4.4706 7.4435 116.8905 55.9721 67.5527 174.7203 38 F 4.2101 7.9752 121.1854 60.4155 38.4727 177.4151 39 D 4.5400 8.1311 116.8450 56.7842 41.3565 177.5723 40 V 4.1529 7.2022 112.0792 62.8760 32.3815 178.4387 41 V 3.7029 8.0206 118.5920 65.8175 31.1495 177.9809 42 S 4.2304 8.5721 112.2917 60.2614 62.9583 174.7224 43 Q 4.3904 7.6094 118.7037 56.2903 29.3525 176.0269 44 M 4.2014 7.6344 118.3753 55.8538 32.5671 175.5709 45 M 4.6753 9.2196 122.2035 53.2382 35.2541 176.3411 46 M 3.9800 8.5366 117.5763 59.3268 32.0168 177.8853 47 E 3.9392 8.0884 118.1547 59.3819 29.6486 178.7901 48 D 4.3744 8.1038 118.9810 57.0584 40.8732 178.8696 49 I 3.4844 7.3926 120.0484 64.0816 37.1229 178.3035 50 L 3.9305 8.0811 120.1480 57.6336 41.2335 179.3171 51 R 3.8696 7.7852 117.6745 59.5833 30.1017 178.5748 52 V 3.7472 7.5990 116.6415 64.2717 31.4190 176.6991 53 G 4.0018 7.6591 106.2441 45.1632 0.0000 173.3822 54 V 3.6368 7.6146 120.2660 62.1679 31.1357 175.6608 55 T 4.4539 8.3711 116.8868 61.6600 70.7694 175.0283 56 L 4.1974 7.7953 123.3282 53.9279 43.0591 177.1735 57 A 4.3607 8.2424 127.4024 54.7647 18.3446 179.9039 58 G 3.6049 7.9878 103.5361 48.0964 0.0000 175.6219 59 H 4.4061 8.1273 118.0472 58.7417 28.4374 177.6151 60 Q 3.9687 8.4500 120.3382 58.8223 28.5359 178.8512 61 K 4.0016 8.1797 120.6575 59.2806 32.2283 178.7977 62 K 3.9658 8.0490 119.9420 59.5940 32.0617 178.9516 63 I 3.8029 7.8265 120.0981 64.3835 37.0031 178.4584 64 L 4.0587 8.3004 120.2031 57.8732 41.4185 179.3271 65 N 4.3611 8.7616 116.9575 56.3115 38.4168 177.4457 66 S 4.2398 8.2652 114.6915 61.3793 62.4280 176.2674 67 I 3.7338 8.2370 122.7880 64.3892 36.8505 178.0593 68 Q 3.9470 8.3474 120.5691 59.3200 28.8738 178.6832 69 V 3.5967 7.8858 119.2314 66.0255 31.5568 177.6829 70 M 3.9314 8.2387 118.0654 58.7083 32.0316 178.4502 71 R 3.8940 8.2646 118.2303 59.2117 30.2568 178.9075 72 A 3.9898 8.1571 120.6275 55.0569 18.4232 179.5097 73 Q 3.8752 8.1116 118.0448 59.7053 29.1844 178.3829 74 M 4.0646 8.4795 120.0612 58.4758 31.7097 178.5811 75 N 4.3523 8.3387 116.3098 56.1259 39.0001 176.9688 76 Q 4.0921 8.1833 120.9991 59.2210 29.1547 178.2495 77 I 3.6991 7.6102 120.5624 64.7138 36.9943 178.5076 78 Q 4.1276 7.8902 117.2667 58.4316 28.5351 178.4481 79 S 4.3186 7.9001 114.3549 60.1233 63.3094 175.8884 80 V 4.1458 7.2953 114.3788 62.5420 32.6991 175.3972 81 E 4.4593 8.6846 121.5020 57.1091 31.1906 175.5201 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 5 R 8.25 4.31 0.00 1.93 2.05 0.00 3.17 0.00 0.00 3.21 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.59 0.00 6 P 0.00 4.23 0.00 2.18 2.06 0.00 3.69 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.14 0.00 7 D 8.65 4.46 0.00 2.63 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 8 Y 8.52 4.79 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 9 T 7.70 4.38 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 1.03 0.00 0.00 10 S 6.49 4.07 0.00 3.91 3.67 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.35 4.54 0.00 3.15 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 12 N 8.11 5.18 0.00 2.96 2.96 0.00 0.00 6.77 7.54 0.00 0.00 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 T 8.17 4.43 4.30 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 1.36 0.00 0.00 14 V 7.94 3.63 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 1.32 0.00 0.00 0.54 0.00 0.00 15 D 8.17 4.40 0.00 2.85 2.90 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 16 E 8.27 4.05 0.00 2.31 2.11 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 2.46 2.44 0.00 17 W 8.49 4.25 0.00 3.64 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 18 L 8.13 3.16 0.00 1.67 1.56 0.39 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.14 3.85 0.00 2.20 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 2.29 2.39 0.00 20 A 8.01 4.01 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 21 I 7.08 4.08 1.67 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.25 0.73 0.00 0.00 22 K 7.70 3.83 0.00 1.82 1.88 0.00 1.68 0.00 0.00 1.69 0.00 0.00 3.07 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.31 1.38 7.81 23 M 8.18 4.58 0.00 1.95 1.69 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.63 0.00 24 G 8.07 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.77 3.96 0.00 1.87 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.98 0.00 0.00 0.00 0.00 0.00 1.67 1.16 0.00 26 Y 7.80 4.64 0.00 3.05 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 27 K 7.90 3.91 0.00 1.84 1.91 0.00 1.83 0.00 0.00 1.55 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.59 7.81 28 E 8.20 4.07 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.45 0.00 29 S 8.28 4.28 0.00 4.36 4.28 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.86 4.14 0.00 3.35 3.44 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.23 4.10 1.46 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 0.00 0.00 0.00 32 N 8.61 4.32 0.00 2.88 2.94 0.00 0.00 6.98 6.89 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 33 A 7.54 4.47 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 G 8.09 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 0.00 0.00 0.00 35 F 7.62 4.42 0.00 3.28 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 36 T 8.00 4.58 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 1.24 0.00 0.00 37 S 7.44 4.47 0.00 3.86 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 38 F 7.98 4.21 0.00 3.04 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 39 D 8.13 4.54 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 40 V 7.20 4.15 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 0.81 0.00 0.00 1.01 0.00 0.00 41 V 8.02 3.70 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 0.58 0.00 0.00 1.12 0.00 0.00 42 S 8.57 4.23 0.00 3.93 4.01 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 43 Q 7.61 4.39 0.00 2.27 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.85 0.00 0.00 0.00 0.00 0.00 2.34 2.51 0.00 44 M 7.63 4.20 0.00 1.74 1.89 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 1.69 0.00 45 M 9.22 4.68 0.00 1.95 1.96 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.74 0.00 46 M 8.54 3.98 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.69 0.00 47 E 8.09 3.94 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 2.39 2.34 0.00 48 D 8.10 4.37 0.00 2.55 2.32 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 49 I 7.39 3.48 1.92 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.49 0.81 0.00 0.00 50 L 8.08 3.93 0.00 1.80 1.68 0.90 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 51 R 7.79 3.87 0.00 1.96 2.16 0.00 3.36 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 1.68 1.66 0.00 52 V 7.60 3.75 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 0.62 0.00 0.00 0.63 0.00 0.00 53 G 7.66 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.61 3.64 1.86 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 0.52 0.00 0.00 0.23 0.00 0.00 55 T 8.37 4.45 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 1.26 0.00 0.00 56 L 7.80 4.20 0.00 1.61 1.49 0.84 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.24 4.36 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 58 G 7.99 3.60 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 0.00 59 H 8.13 4.41 0.00 3.38 3.41 0.00 5.65 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Q 8.45 3.97 0.00 2.19 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.81 0.00 0.00 0.00 0.00 0.00 2.39 2.50 0.00 61 K 8.18 4.00 0.00 1.90 2.02 0.00 1.64 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.45 7.81 62 K 8.05 3.97 0.00 2.07 1.96 0.00 1.56 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.38 1.48 7.81 63 I 7.83 3.80 2.04 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 1.41 0.45 1.17 0.00 0.00 64 L 8.30 4.06 0.00 1.75 1.74 0.92 0.91 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 65 N 8.76 4.36 0.00 2.76 2.89 0.00 0.00 6.65 7.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 S 8.27 4.24 0.00 4.09 4.27 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 67 I 8.24 3.73 2.08 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.72 0.92 0.00 0.00 68 Q 8.35 3.95 0.00 2.13 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.81 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 69 V 7.89 3.60 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 1.01 0.00 0.00 70 M 8.24 3.93 0.00 2.16 1.89 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.42 0.00 71 R 8.26 3.89 0.00 2.01 1.95 0.00 3.34 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 72 A 8.16 3.99 1.35 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 73 Q 8.11 3.88 0.00 2.12 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.74 0.00 0.00 0.00 0.00 0.00 2.30 2.37 0.00 74 M 8.48 4.06 0.00 2.02 2.24 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.54 0.00 75 N 8.34 4.35 0.00 2.87 2.87 0.00 0.00 6.99 7.26 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 76 Q 8.18 4.09 0.00 2.20 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.78 0.00 0.00 0.00 0.00 0.00 2.35 2.54 0.00 77 I 7.61 3.70 2.01 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.61 0.91 0.00 0.00 78 Q 7.89 4.13 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 7.02 0.00 0.00 0.00 0.00 0.00 2.39 2.52 0.00 79 S 7.90 4.32 0.00 4.04 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 80 V 7.30 4.15 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 0.83 0.00 0.00 1.00 0.00 0.00 81 E 8.68 4.46 0.00 1.85 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.16 0.00