NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2033 A 4.2524 8.2644 123.5862 51.8186 20.9807 176.7656 2034 N 4.1059 8.1159 115.1614 51.5699 38.8464 172.7279 2035 P 4.4981 0.0000 0.0000 65.1993 32.4241 176.8795 2036 C 4.5019 7.9073 115.5531 56.7993 40.7020 175.8309 2037 C 3.9840 8.4054 119.3766 59.8197 39.7966 174.8509 2038 S 4.1798 7.9299 111.2795 57.6492 63.4796 173.3165 2039 N 4.0752 8.0068 118.0335 53.8456 36.2693 173.1185 2040 P 4.2103 0.0000 0.0000 65.7656 31.8996 178.1124 2041 C 4.3714 7.8645 116.6027 56.5823 40.4772 173.3708 2042 Q 4.2845 8.8817 124.5902 54.6252 30.2518 174.7757 2043 N 4.0657 9.2586 112.7084 54.6882 35.9491 175.9000 2044 R 4.0059 8.3451 113.4110 56.1207 27.9912 177.1406 2045 G 3.8547 7.9573 105.7802 46.5100 0.0000 173.1065 2046 E 4.7470 8.8970 121.8317 54.7349 31.7677 174.2722 2047 C 5.1711 8.6714 124.1618 55.8237 44.7819 172.2909 2048 M 5.0928 9.0927 125.4906 53.5684 35.5395 174.5788 2049 S 4.7851 8.8470 120.3913 58.5583 64.0234 173.9624 2050 T 4.4050 8.2686 112.1130 60.6944 69.2731 173.4305 2051 G 3.8526 7.2882 109.5378 45.5439 0.0000 173.2644 2052 F 4.2860 9.0051 117.4930 60.1167 38.9072 176.6342 2053 D 5.1750 7.9993 118.7163 53.4207 41.7654 175.3546 2054 Q 4.8653 7.8717 115.6883 54.8728 33.8205 173.7878 2055 Y 5.4240 8.0026 118.4910 55.7851 41.9798 173.7738 2056 K 4.6052 9.4452 119.4062 55.2481 36.1203 173.7331 2057 C 5.3518 8.9127 123.4194 55.4933 43.7010 173.0874 2058 D 4.6688 9.2434 124.2251 52.9343 41.4917 175.1955 2059 C 4.7802 8.5956 122.7113 56.9436 40.4755 173.8374 2060 T 4.0249 7.8043 116.7848 65.7312 68.2662 173.8352 2061 R 3.9049 8.8476 122.5299 57.2009 28.0268 177.2000 2062 T 4.0892 8.2037 108.9237 62.7119 69.3361 176.0379 2063 G 3.8819 8.7543 110.2093 46.2425 0.0000 172.2413 2064 F 5.0992 7.9274 116.5912 56.0535 43.1308 172.4649 2065 Y 4.7816 8.6869 119.0174 55.9902 40.9694 174.1694 2066 G 4.3380 9.5010 105.7341 44.5657 0.0000 174.0782 2067 E 3.9619 8.6973 120.1869 58.8625 29.6101 177.8283 2068 N 4.9925 8.0687 113.4157 52.4727 39.6681 174.9789 2069 C 4.4497 8.4011 114.0572 58.9045 38.0960 173.6698 2070 T 4.0024 7.7267 106.9420 61.8809 70.9154 175.2425 2071 T 4.3161 8.0680 121.2034 61.7707 69.2063 172.6457 2072 P 4.2235 0.0000 0.0000 62.4599 31.9723 176.0483 2073 E 4.2734 8.6205 121.8304 56.3609 30.6155 177.4544 2074 F 3.9360 8.9942 123.9539 61.5233 39.8769 177.4482 2075 L 3.5403 8.0612 119.2256 58.4416 41.8871 179.1571 2076 T 3.6480 7.8308 115.6101 66.7065 68.3693 176.3091 2077 R 3.7754 7.7307 119.0434 59.5760 29.8804 178.5000 2078 I 3.4085 7.1305 117.7967 64.5081 37.3963 177.9231 2079 K 3.9555 8.4470 118.9581 59.8473 31.5709 179.2082 2080 L 3.9850 8.3006 119.1614 57.8933 41.3175 179.4095 2081 L 4.1078 7.8374 118.9034 56.9388 42.1104 177.8088 2082 L 4.5995 7.5931 116.4708 53.1816 42.3714 175.7849 2083 K 4.3436 7.1829 120.7411 54.1985 32.8185 174.4483 2084 P 4.5647 0.0000 0.0000 62.2061 32.5919 176.7680 2085 T 4.1551 8.1716 110.5342 61.0805 70.9220 173.6195 2086 P 4.3014 0.0000 0.0000 66.1591 31.3588 178.7731 2087 N 4.6439 8.1511 114.6893 56.3589 38.5029 177.5716 2088 T 3.9663 7.8367 117.0735 66.6484 68.6127 176.9982 2089 V 3.7181 8.0077 120.2259 66.3101 31.3425 177.5450 2090 H 4.2041 8.6987 117.5032 59.2118 29.9691 176.4069 2091 Y 4.1792 8.2938 121.4121 60.8993 38.6376 177.8805 2092 I 4.5159 8.4466 120.7401 64.9722 37.1206 178.4345 2093 L 4.0912 8.2765 118.3792 56.6775 41.3659 178.5337 2094 T 4.4394 7.4546 108.1297 61.3387 69.3638 173.0857 2095 H 4.6099 7.7808 118.0102 55.4571 33.1035 172.2940 2096 F 3.8360 8.0673 114.8439 58.1777 36.5467 177.6758 2097 K 4.2333 8.4493 122.3056 59.8983 31.6314 177.2752 2098 G 3.6791 8.1612 105.6637 47.8224 0.0000 175.9470 2099 V 3.7048 7.7169 121.4822 64.1366 31.6472 178.3012 2100 W 4.4136 8.0697 119.4373 59.4096 28.5635 178.3156 2101 N 4.4541 7.9050 115.9933 56.1807 38.3516 177.1131 2102 I 3.8713 7.4329 113.2299 63.9557 37.4575 178.3356 2103 V 3.6099 7.8232 119.2933 65.8479 31.5612 177.5726 2104 N 4.5030 8.5901 114.5265 55.3337 38.4102 174.8016 2105 N 4.6088 7.9874 122.1946 53.2384 39.0033 174.3249 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 2033 A 8.26 4.25 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 2034 N 8.12 4.11 0.00 2.86 2.74 0.00 0.00 6.97 6.82 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 2035 P 0.00 4.50 0.00 2.44 2.35 0.00 3.83 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.29 0.00 2036 C 7.91 4.50 0.00 2.95 3.04 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 2037 C 8.41 3.98 0.00 2.94 3.14 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 0.00 0.00 0.00 2038 S 7.93 4.18 0.00 3.91 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 2039 N 8.01 4.08 0.00 2.80 2.83 0.00 0.00 6.93 7.63 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 2040 P 0.00 4.21 0.00 1.73 1.79 0.00 3.50 0.00 0.00 3.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.83 0.00 2041 C 7.86 4.37 0.00 3.06 3.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2042 Q 8.88 4.28 0.00 1.95 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.14 6.20 0.00 0.00 0.00 0.00 0.00 2.23 2.35 0.00 2043 N 9.26 4.07 0.00 2.48 2.54 0.00 0.00 6.95 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2044 R 8.35 4.01 0.00 2.00 2.13 0.00 3.38 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 1.49 1.57 0.00 2045 G 7.96 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 0.00 0.00 0.00 2046 E 8.90 4.75 0.00 1.96 1.87 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 2.26 2.25 0.00 2047 C 8.67 5.17 0.00 2.89 2.92 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 2048 M 9.09 5.09 0.00 2.11 1.84 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.47 0.00 2049 S 8.85 4.79 0.00 4.15 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 2050 T 8.27 4.40 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 1.20 0.00 0.00 2051 G 7.29 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 0.00 0.00 0.00 2052 F 9.01 4.29 0.00 3.08 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 2053 D 8.00 5.18 0.00 2.69 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 2054 Q 7.87 4.87 0.00 1.94 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.68 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 2055 Y 8.00 5.42 0.00 2.98 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 2056 K 9.45 4.61 0.00 1.81 1.65 0.00 1.47 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.50 7.81 2057 C 8.91 5.35 0.00 3.09 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 2058 D 9.24 4.67 0.00 2.70 2.60 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 2059 C 8.60 4.78 0.00 3.14 3.32 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 2060 T 7.80 4.02 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 1.24 0.00 0.00 2061 R 8.85 3.90 0.00 1.97 2.04 0.00 3.22 0.00 0.00 3.29 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.62 0.00 2062 T 8.20 4.09 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 1.37 0.00 0.00 2063 G 8.75 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 0.00 0.00 0.00 2064 F 7.93 5.10 0.00 2.95 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 2065 Y 8.69 4.78 0.00 3.18 3.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2066 G 9.50 4.34 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 0.00 2067 E 8.70 3.96 0.00 1.95 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 0.00 2.35 2.28 0.00 2068 N 8.07 4.99 0.00 2.76 2.95 0.00 0.00 7.22 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2069 C 8.40 4.45 0.00 3.17 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 2070 T 7.73 4.00 4.18 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 1.10 0.00 0.00 2071 T 8.07 4.32 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 0.89 0.00 0.00 2072 P 0.00 4.22 0.00 1.84 1.85 0.00 3.72 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.04 0.00 2073 E 8.62 4.27 0.00 2.05 1.95 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 2.48 2.57 0.00 2074 F 8.99 3.94 0.00 3.13 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 2075 L 8.06 3.54 0.00 1.80 1.62 0.86 0.74 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 2076 T 7.83 3.65 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 0.40 0.00 0.00 2077 R 7.73 3.78 0.00 1.86 1.89 0.00 3.18 0.00 0.00 3.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.76 0.00 2078 I 7.13 3.41 1.72 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.14 0.77 0.00 0.00 2079 K 8.45 3.96 0.00 1.81 1.83 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.60 7.81 2080 L 8.30 3.99 0.00 1.77 1.73 1.01 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 2081 L 7.84 4.11 0.00 1.77 1.75 0.91 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 2082 L 7.59 4.60 0.00 1.72 1.65 0.92 0.69 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 2083 K 7.18 4.34 0.00 1.75 1.72 0.00 1.81 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.41 1.37 7.81 2084 P 0.00 4.56 0.00 2.25 2.05 0.00 3.83 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.97 0.00 2085 T 8.17 4.16 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 1.22 0.00 0.00 2086 P 0.00 4.30 0.00 2.20 2.18 0.00 3.61 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 2.13 2.21 0.00 2087 N 8.15 4.64 0.00 2.77 2.93 0.00 0.00 7.17 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 2088 T 7.84 3.97 4.43 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 1.24 0.00 0.00 2089 V 8.01 3.72 2.29 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 1.07 0.00 0.00 1.06 0.00 0.00 2090 H 8.70 4.20 0.00 3.20 3.60 0.00 6.01 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2091 Y 8.29 4.18 0.00 3.39 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 2092 I 8.45 4.52 2.27 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.07 1.07 0.00 0.00 2093 L 8.28 4.09 0.00 1.78 1.57 0.62 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 2094 T 7.45 4.44 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 0.93 0.00 0.00 2095 H 7.78 4.61 0.00 2.45 2.21 0.00 6.00 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2096 F 8.07 3.84 0.00 3.14 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 2097 K 8.45 4.23 0.00 1.88 1.89 0.00 1.74 0.00 0.00 1.84 0.00 0.00 3.07 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.59 1.62 7.81 2098 G 8.16 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 0.00 0.00 0.00 2099 V 7.72 3.70 1.89 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 0.81 0.00 0.00 0.30 0.00 0.00 2100 W 8.07 4.41 0.00 3.65 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 2101 N 7.91 4.45 0.00 2.99 2.92 0.00 0.00 7.02 6.85 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 2102 I 7.43 3.87 1.87 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.79 0.94 0.00 0.00 2103 V 7.82 3.61 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.89 0.00 0.00 2104 N 8.59 4.50 0.00 2.98 2.93 0.00 0.00 6.98 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2105 N 7.99 4.61 0.00 2.85 2.71 0.00 0.00 6.81 6.91 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