NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4513 8.3044 120.3228 55.2517 33.7683 174.9743 2 D 4.5751 8.1804 120.8573 51.1655 45.1929 174.6450 3 S 4.1240 9.4926 124.5153 62.0291 63.4068 176.2324 4 N 4.5684 8.1051 119.8479 55.9967 38.2779 177.5147 5 T 3.9028 8.4650 117.4835 66.8174 68.5348 176.7066 6 M 4.1624 8.0322 120.5823 58.4480 31.9193 179.0127 7 S 4.7773 8.2076 115.8480 61.1454 63.1525 176.7538 8 S 4.1724 8.4475 119.0006 61.2132 62.5498 176.3858 9 F 4.2792 8.3575 123.4475 61.3385 39.2743 177.2118 10 Q 3.9170 8.2835 117.8673 58.9010 28.5646 179.1059 11 V 3.7331 7.8551 120.0765 65.1833 31.3302 178.1007 12 D 4.3928 8.2354 119.6715 57.0821 40.6781 178.6064 13 C 4.0388 7.9820 117.3317 62.7632 28.1334 175.9711 14 F 4.3865 8.2860 122.3093 61.2748 38.9859 177.3100 15 L 3.8227 8.2327 118.7865 57.1880 41.2730 179.2765 16 W 3.8871 8.2314 128.6647 60.5351 30.5618 177.4223 17 H 4.1942 8.3753 118.1067 59.3184 29.2571 177.2230 18 I 3.4250 7.2271 121.2709 64.4913 36.8670 178.5494 19 R 4.1040 7.6564 118.7602 59.0773 29.7281 179.1052 20 K 3.4878 7.5934 119.6373 59.2938 31.9004 178.7410 21 R 3.8202 7.6312 117.2815 59.4177 30.4688 178.2786 22 F 4.1848 8.5846 120.1051 61.4492 39.3794 177.0365 23 A 3.9629 8.5019 120.5831 55.2707 17.9558 179.3398 24 D 4.3853 8.1254 116.4754 56.8777 40.8716 177.6312 25 N 4.6756 7.5507 114.7925 52.0889 38.7722 174.9878 26 G 3.7992 7.6232 108.1758 46.8367 0.0000 174.8397 27 L 4.0466 7.4098 118.4615 53.9336 42.6552 177.2663 28 G 3.8151 7.3099 108.0948 44.5693 0.0000 174.0781 29 D 4.7288 8.3658 122.5821 51.7168 42.7418 177.2388 30 A 3.9957 8.4146 119.9990 55.1968 18.2922 177.9564 31 P 4.2534 0.0000 0.0000 65.4750 31.3357 178.6178 32 F 4.0148 8.5826 119.5927 61.4340 39.4459 177.2999 33 L 4.0605 8.1664 118.4689 57.5757 41.3188 179.1738 34 D 4.3037 8.0609 118.3220 57.4225 41.1609 178.4890 35 R 3.8961 8.0626 118.6898 58.9237 30.1135 178.7228 36 L 3.8430 7.8494 120.2891 58.1467 41.5533 179.0166 37 R 4.0088 7.9228 118.3693 59.4297 30.0375 178.3418 38 R 3.9052 8.1110 118.3208 59.7898 30.1128 178.2420 39 D 4.4266 8.5270 118.9510 57.3096 40.7473 178.6855 40 Q 3.2037 8.1597 119.7911 58.7733 29.0768 178.2532 41 K 3.8863 7.6995 119.7808 59.4861 32.2045 178.7801 42 S 4.0924 8.0516 113.5089 61.3995 62.2302 176.1815 43 L 4.1657 8.2465 122.1303 57.5628 41.2970 179.5821 44 K 4.0532 8.0805 118.8179 59.2661 31.9562 179.6206 45 G 3.5342 7.9933 105.8271 47.8853 0.0000 175.9770 46 R 3.9149 8.2099 121.2184 58.7632 30.0055 179.3823 47 G 3.2448 8.2399 105.7532 47.5598 0.0000 175.2217 48 N 4.2303 8.0175 119.3918 56.7186 38.7915 177.0529 49 T 3.8117 7.4459 115.7124 66.6781 68.6935 176.2332 50 L 4.1420 7.6863 118.4162 54.7614 41.8235 177.3810 51 G 3.8252 7.4363 106.2159 46.5055 0.0000 173.2312 52 L 4.7253 7.7025 119.0930 52.0684 44.2865 176.8350 53 D 4.5497 8.5530 122.3890 54.0191 42.8132 177.1805 54 I 3.7104 8.4030 127.7376 64.3533 37.1025 177.9235 55 E 3.9437 8.2476 119.9577 59.8152 29.4797 179.0145 56 T 3.9190 7.8901 108.6843 64.6008 68.8904 176.4455 57 A 4.0291 8.0790 123.6997 55.1960 18.2852 179.6879 58 T 3.9204 8.2798 114.7051 66.8634 68.1324 176.8496 59 L 3.9137 7.6629 120.8312 57.6893 41.5233 179.8392 60 V 3.6512 7.7477 117.9312 65.8083 31.4332 178.1790 61 G 3.6936 8.4807 105.9730 47.7249 0.0000 175.3255 62 K 2.0000 7.7663 121.8385 58.8971 32.0674 178.9610 63 Q 4.0841 7.4513 117.6241 58.8052 28.6165 178.6952 64 I 3.7378 7.9324 121.1933 64.3315 37.1554 178.6537 65 V 3.6928 8.0843 119.4308 66.0516 31.3151 177.8002 66 E 3.9835 8.4270 118.6746 59.2877 29.1930 179.2037 67 W 4.0603 8.4484 128.2809 60.3892 30.5143 178.1766 68 I 3.8005 7.7473 118.7904 64.5768 36.8480 178.2076 69 L 4.1331 8.5662 120.1167 57.5730 41.1692 179.5355 70 K 3.8925 8.1041 119.3424 59.3029 32.1837 178.2896 71 E 3.8604 7.6693 118.6636 58.0257 29.5486 176.3099 72 E 4.2251 7.5772 122.5031 56.3921 29.7893 175.5106 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 2.01 2.05 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.51 0.00 2 D 8.18 4.58 0.00 2.79 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 3 S 9.49 4.12 0.00 3.90 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 4 N 8.11 4.57 0.00 2.97 2.88 0.00 0.00 7.63 7.05 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 5 T 8.47 3.90 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 1.20 0.00 0.00 6 M 8.03 4.16 0.00 2.15 2.26 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 2.81 2.54 0.00 7 S 8.21 4.78 0.00 4.07 4.13 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 8 S 8.45 4.17 0.00 4.09 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 9 F 8.36 4.28 0.00 3.18 3.29 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 0.00 10 Q 8.28 3.92 0.00 2.31 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.57 0.00 0.00 0.00 0.00 0.00 2.42 2.59 0.00 11 V 7.86 3.73 2.13 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 0.95 0.00 0.00 1.02 0.00 0.00 12 D 8.24 4.39 0.00 2.89 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.98 4.04 0.00 2.90 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 14 F 8.29 4.39 0.00 3.32 3.11 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 15 L 8.23 3.82 0.00 1.75 1.66 0.95 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 16 W 8.23 3.89 0.00 3.49 3.35 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 17 H 8.38 4.19 0.00 3.51 3.48 0.00 5.84 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 I 7.23 3.43 1.75 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 -0.36 0.78 0.00 0.00 19 R 7.66 4.10 0.00 1.62 1.66 0.00 2.50 0.00 0.00 2.83 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.67 0.00 20 K 7.59 3.49 0.00 0.79 1.44 0.00 1.60 0.00 0.00 1.31 0.00 0.00 3.14 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.38 1.41 7.81 21 R 7.63 3.82 0.00 1.93 1.96 0.00 3.35 0.00 0.00 3.04 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.75 0.00 22 F 8.58 4.18 0.00 2.99 3.15 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 0.00 0.00 0.00 0.00 23 A 8.50 3.96 1.47 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 0.00 0.00 24 D 8.13 4.39 0.00 2.81 2.71 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 0.00 0.00 0.00 0.00 25 N 7.55 4.68 0.00 2.68 2.67 0.00 0.00 6.96 7.02 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 26 G 7.62 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 0.00 0.00 0.00 27 L 7.41 4.05 0.00 0.27 0.64 0.54 0.72 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 28 G 7.31 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 0.00 0.00 0.00 29 D 8.37 4.73 0.00 2.99 2.86 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 30 A 8.41 4.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.25 0.00 2.24 2.15 0.00 4.04 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 2.15 2.17 0.00 32 F 8.58 4.01 0.00 3.33 3.28 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 33 L 8.17 4.06 0.00 1.98 1.76 0.96 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 34 D 8.06 4.30 0.00 2.83 2.86 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 35 R 8.06 3.90 0.00 1.82 1.82 0.00 3.12 0.00 0.00 3.07 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.77 0.00 36 L 7.85 3.84 0.00 1.50 1.77 -0.06 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 37 R 7.92 4.01 0.00 2.08 2.12 0.00 3.18 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 38 R 8.11 3.91 0.00 2.14 2.05 0.00 3.16 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 39 D 8.53 4.43 0.00 3.00 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 40 Q 8.16 3.20 0.00 2.36 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.81 0.00 0.00 0.00 0.00 0.00 1.99 1.26 0.00 41 K 7.70 3.89 0.00 1.85 1.95 0.00 1.70 0.00 0.00 1.56 0.00 0.00 2.89 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.58 7.81 42 S 8.05 4.09 0.00 3.95 4.02 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 43 L 8.25 4.17 0.00 1.60 1.62 0.73 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.08 4.05 0.00 1.94 1.82 0.00 1.59 0.00 0.00 1.60 0.00 0.00 2.81 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.45 7.81 45 G 7.99 3.53 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 0.00 0.00 0.00 46 R 8.21 3.91 0.00 2.12 1.84 0.00 3.20 0.00 0.00 3.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.77 0.00 47 G 8.24 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 48 N 8.02 4.23 0.00 3.01 2.77 0.00 0.00 7.23 7.27 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 49 T 7.45 3.81 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 1.14 0.00 0.00 50 L 7.69 4.14 0.00 1.27 1.53 0.50 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 51 G 7.44 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 52 L 7.70 4.73 0.00 1.48 1.71 0.92 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.55 4.55 0.00 2.81 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.40 3.71 1.85 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.74 0.79 0.00 0.00 55 E 8.25 3.94 0.00 2.04 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 0.00 2.40 2.41 0.00 56 T 7.89 3.92 4.26 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 1.28 0.00 0.00 57 A 8.08 4.03 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.28 3.92 4.44 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 1.38 0.00 0.00 59 L 7.66 3.91 0.00 1.80 1.68 0.92 0.77 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 60 V 7.75 3.65 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 1.06 0.00 0.00 0.98 0.00 0.00 61 G 8.48 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 62 K 7.77 2.00 0.00 1.11 1.65 0.00 1.60 0.00 0.00 1.53 0.00 0.00 2.97 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.08 0.69 7.81 63 Q 7.45 4.08 0.00 2.20 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.58 0.00 0.00 0.00 0.00 0.00 2.33 2.43 0.00 64 I 7.93 3.74 2.00 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 1.36 0.99 0.95 0.00 0.00 65 V 8.08 3.69 2.16 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 1.25 0.00 0.00 1.21 0.00 0.00 66 E 8.43 3.98 0.00 2.24 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 2.36 0.00 67 W 8.45 4.06 0.00 3.55 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 68 I 7.75 3.80 2.09 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.91 0.96 0.00 0.00 69 L 8.57 4.13 0.00 1.66 1.73 0.99 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.10 3.89 0.00 1.83 1.56 0.00 1.75 0.00 0.00 1.50 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.26 1.35 7.81 71 E 7.67 3.86 0.00 1.88 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 2.24 2.19 0.00 72 E 7.58 4.23 0.00 2.04 1.80 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 2.24 2.21 0.00