NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 E 4.3482 8.4449 120.2266 56.6350 31.2716 175.0990 2 S 4.6112 7.9069 112.0745 55.4204 63.5231 173.3954 3 P 4.4021 0.0000 0.0000 65.0195 33.2721 179.1466 4 K 4.1467 8.0362 118.9039 59.0265 32.3864 178.5208 5 E 4.1692 7.7777 118.3406 58.7532 29.7042 177.5120 6 H 4.3508 7.8661 116.8064 58.9885 30.1986 175.3728 7 D 4.7588 8.0104 118.8711 52.8206 41.6913 175.4797 8 P 4.5159 0.0000 0.0000 64.7549 31.8659 178.0909 9 F 4.0257 8.6170 121.2976 61.8239 39.2584 176.4384 10 T 3.8953 7.9055 116.2688 65.6925 68.4568 173.6011 11 Y 4.5801 8.0426 119.3424 56.2480 39.4227 175.3660 12 D 4.4739 8.2347 122.2171 54.1799 40.2761 175.7345 13 Y 4.6262 7.4448 117.8383 58.5623 38.4180 177.6230 14 Q 4.0800 8.4770 120.8866 59.2312 29.0347 178.7809 15 S 4.3465 8.0483 111.5182 60.5810 63.6727 175.1788 16 L 4.3271 7.8157 119.4846 55.9406 42.0518 178.0294 17 Q 4.0857 8.0985 117.4830 59.6901 29.0846 177.5603 18 I 4.2545 7.7452 119.4737 63.1769 37.9339 177.1460 19 G 3.7245 8.1292 102.4413 48.2499 0.0000 175.2560 20 G 3.9613 8.4041 106.0285 47.4754 0.0000 175.0345 21 L 3.9758 7.8027 120.3513 57.4955 41.7408 179.6453 22 V 3.5845 8.2044 118.8142 65.9597 31.6853 178.1470 23 I 3.7157 7.7445 112.6937 63.9295 37.4115 177.9359 24 A 4.1768 8.1885 122.8130 54.9340 18.2577 179.8740 25 G 3.6068 8.0284 103.8945 47.9212 0.0000 175.7595 26 I 3.8607 7.7738 120.9561 63.6199 37.8777 177.8345 27 L 3.9485 7.9451 120.9154 58.3328 41.9520 179.0830 28 F 3.8785 8.4412 117.3113 60.3397 38.8168 177.9137 29 I 3.7395 8.4667 120.0428 64.3747 36.9362 178.2683 30 L 4.0919 8.4099 121.6648 57.7703 41.8052 179.1822 31 G 3.5052 8.0940 106.0541 47.9048 0.0000 175.7497 32 I 3.7469 8.3387 123.3857 63.8344 37.0508 178.6265 33 L 3.9900 8.0531 119.7915 57.8233 41.5442 179.6219 34 I 3.6718 8.2494 120.0372 64.2721 36.8215 178.4934 35 V 3.5552 7.8772 118.1085 66.2847 31.6960 177.8921 36 L 4.1484 7.9301 118.4669 57.7807 41.3919 179.6688 37 S 4.1840 8.3183 115.5816 61.6251 62.5738 176.7687 38 R 3.9669 7.9838 120.6021 59.4352 29.6732 179.2622 39 R 4.0030 7.9762 117.6301 59.0923 29.9002 178.6984 40 C 4.0208 8.1715 114.6227 61.4276 29.0574 176.3031 41 R 3.9934 7.8406 120.5081 59.3724 29.4857 178.8332 42 C 4.0574 7.9980 114.6040 62.4884 28.4089 175.8308 43 K 4.1671 8.7964 120.5019 58.9490 31.6654 178.9824 44 F 4.5599 8.4294 121.0012 60.2096 39.7207 174.8611 45 N 3.8251 7.5234 119.8643 52.5655 38.3081 175.0118 46 Q 4.5059 8.1995 127.5555 58.5169 29.4618 177.3735 47 Q 4.0483 7.9478 118.0298 59.0411 29.4162 177.0707 48 Q 4.1199 7.9967 117.5950 58.4201 29.6085 175.9976 49 R 4.7553 7.8647 115.3824 54.1946 33.9716 176.4012 50 T 3.8426 8.7125 117.4555 66.4601 68.7153 175.5398 51 G 3.8567 7.9765 108.8499 45.8942 0.0000 172.3340 52 E 4.4831 8.3369 119.0140 53.6122 31.5962 173.7906 53 P 4.2791 0.0000 0.0000 62.8074 32.5804 174.8817 54 D 4.4146 8.7173 118.2976 53.7055 41.7271 176.2733 55 E 3.7433 9.0184 117.5783 55.7934 28.8638 174.5891 56 E 3.7628 8.0258 114.2207 57.8173 27.7485 175.5360 57 E 3.8679 7.8478 119.4175 57.4859 30.3686 179.6259 58 G 3.4162 7.7317 109.1661 45.7140 0.0000 174.4267 59 T 4.0392 6.7137 106.8815 61.6893 69.0274 176.6222 60 F 4.0455 7.5225 126.0063 62.6826 39.7271 175.9699 61 R 3.9289 8.0877 117.1778 59.3347 29.9452 179.0009 62 S 4.1263 7.5963 113.9990 61.4537 62.6043 176.8140 63 S 4.0420 7.7448 116.9842 61.3140 62.5383 176.6968 64 I 3.6303 7.4833 123.5273 64.0993 36.7559 178.3829 65 R 3.9972 7.7412 118.7907 59.2647 29.7115 179.0449 66 R 3.9590 7.6230 117.9565 59.1983 29.7947 178.5607 67 L 3.3924 8.0085 119.8224 57.7218 41.9479 179.1217 68 S 4.2461 8.3713 114.3741 61.2705 63.2146 174.9795 69 T 4.3432 7.7449 110.3469 61.0717 71.1682 176.3812 70 R 3.5143 8.3207 120.5836 56.1929 29.6491 178.9043 71 R 3.8841 8.7775 125.5985 57.1969 30.2135 175.7871 72 R 4.0557 8.6883 122.7645 56.9820 29.8787 175.7952 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 E 8.44 4.35 0.00 1.97 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 2.21 2.34 0.00 2 S 7.91 4.61 0.00 3.92 3.76 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 3 P 0.00 4.40 0.00 2.22 2.31 0.00 3.76 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 2.06 1.98 0.00 4 K 8.04 4.15 0.00 1.88 1.96 0.00 1.66 0.00 0.00 1.59 0.00 0.00 2.77 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.40 7.81 5 E 7.78 4.17 0.00 1.95 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 0.00 2.41 2.42 0.00 6 H 7.87 4.35 0.00 3.26 3.54 0.00 6.00 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 7 D 8.01 4.76 0.00 3.01 2.69 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 8 P 0.00 4.52 0.00 2.31 2.37 0.00 3.81 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.01 0.00 9 F 8.62 4.03 0.00 3.04 3.22 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 10 T 7.91 3.90 4.06 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 0.00 0.00 0.90 0.00 0.00 11 Y 8.04 4.58 0.00 3.10 3.06 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 0.00 0.00 0.00 12 D 8.23 4.47 0.00 2.50 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.44 4.63 0.00 3.12 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 14 Q 8.48 4.08 0.00 2.04 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 7.02 0.00 0.00 0.00 0.00 0.00 2.40 2.49 0.00 15 S 8.05 4.35 0.00 4.02 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 0.00 16 L 7.82 4.33 0.00 1.80 1.92 0.97 0.76 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 17 Q 8.10 4.09 0.00 2.33 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.65 6.44 0.00 0.00 0.00 0.00 0.00 2.54 2.53 0.00 18 I 7.75 4.25 1.88 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 1.58 0.94 0.91 0.00 0.00 19 G 8.13 3.72 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 G 8.40 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 21 L 7.80 3.98 0.00 1.82 1.69 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 22 V 8.20 3.58 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 1.15 0.00 0.00 0.93 0.00 0.00 23 I 7.74 3.72 1.89 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 1.69 0.47 0.92 0.00 0.00 24 A 8.19 4.18 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 25 G 8.03 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.77 3.86 2.07 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 1.43 1.62 1.00 0.00 0.00 27 L 7.95 3.95 0.00 1.92 1.93 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 28 F 8.44 3.88 0.00 3.16 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 29 I 8.47 3.74 2.00 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 1.45 0.89 0.94 0.00 0.00 30 L 8.41 4.09 0.00 1.87 1.78 0.93 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 31 G 8.09 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.34 3.75 2.02 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 1.57 0.82 0.93 0.00 0.00 33 L 8.05 3.99 0.00 1.70 1.72 0.93 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 34 I 8.25 3.67 2.08 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 1.40 1.14 0.89 0.00 0.00 35 V 7.88 3.56 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 0.91 0.00 0.00 0.92 0.00 0.00 36 L 7.93 4.15 0.00 1.76 1.71 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 37 S 8.32 4.18 0.00 4.05 3.93 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.98 3.97 0.00 2.07 2.00 0.00 3.12 0.00 0.00 3.16 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.90 0.00 39 R 7.98 4.00 0.00 1.96 2.00 0.00 3.31 0.00 0.00 3.23 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.79 0.00 40 C 8.17 4.02 0.00 3.20 3.26 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 41 R 7.84 3.99 0.00 2.04 2.07 0.00 3.13 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 42 C 8.00 4.06 0.00 2.97 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 43 K 8.80 4.17 0.00 1.79 1.91 0.00 1.74 0.00 0.00 1.64 0.00 0.00 3.00 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.67 7.81 44 F 8.43 4.56 0.00 3.00 3.40 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 45 N 7.52 3.83 0.00 2.84 2.64 0.00 0.00 6.81 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 Q 8.20 4.51 0.00 1.91 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.80 0.00 0.00 0.00 0.00 0.00 2.28 2.39 0.00 47 Q 7.95 4.05 0.00 2.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.83 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 48 Q 8.00 4.12 0.00 2.03 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.54 6.55 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 49 R 7.86 4.76 0.00 1.82 1.73 0.00 3.35 0.00 0.00 3.16 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.71 0.00 50 T 8.71 3.84 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 51 G 7.98 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 0.00 0.00 0.00 52 E 8.34 4.48 0.00 2.07 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 2.19 2.30 0.00 53 P 0.00 4.28 0.00 2.12 2.22 0.00 3.67 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.00 0.00 54 D 8.72 4.41 0.00 2.79 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 55 E 9.02 3.74 0.00 2.26 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 0.00 2.26 2.36 0.00 56 E 8.03 3.76 0.00 2.14 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 2.25 2.26 0.00 57 E 7.85 3.87 0.00 2.04 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 2.21 2.41 0.00 58 G 7.73 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 6.71 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 0.78 0.00 0.00 60 F 7.52 4.05 0.00 3.44 3.08 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 61 R 8.09 3.93 0.00 1.89 1.97 0.00 3.21 0.00 0.00 3.36 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.84 0.00 62 S 7.60 4.13 0.00 3.97 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 63 S 7.74 4.04 0.00 3.82 3.81 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 0.00 0.00 0.00 64 I 7.48 3.63 1.91 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 1.32 0.53 0.86 0.00 0.00 65 R 7.74 4.00 0.00 2.02 1.95 0.00 3.12 0.00 0.00 3.14 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 66 R 7.62 3.96 0.00 1.86 1.94 0.00 3.08 0.00 0.00 3.03 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.80 0.00 67 L 8.01 3.39 0.00 1.56 1.72 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 68 S 8.37 4.25 0.00 3.99 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 69 T 7.74 4.34 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 70 R 8.32 3.51 0.00 1.87 1.24 0.00 3.16 0.00 0.00 3.13 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.66 0.00 71 R 8.78 3.88 0.00 1.75 1.84 0.00 3.27 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.63 0.00 72 R 8.69 4.06 0.00 1.79 1.84 0.00 3.31 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00