NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4291 8.3049 120.3268 55.3700 33.3569 176.5061 2 L 3.9152 7.6142 124.8231 57.0981 43.1244 176.4976 3 S 4.3067 7.8856 117.6206 58.6893 64.8565 173.5111 4 E 4.4538 8.3944 122.1927 54.5283 31.3154 175.3742 5 Q 4.5018 8.4836 124.4102 55.4262 30.6860 174.2513 6 K 4.6749 8.4905 116.5462 54.9857 37.0401 175.5504 7 E 4.4915 8.4430 119.8260 56.0106 30.9494 175.5056 8 I 4.7371 8.5622 120.8796 59.3097 42.1621 173.8114 9 A 5.2094 8.3477 126.9427 50.6619 22.0197 175.0757 10 M 4.6779 9.1003 118.8051 54.6419 35.4134 173.6882 11 Q 4.9445 8.5029 117.3072 54.3220 30.9057 175.2608 12 V 4.6752 8.2254 120.4092 61.1263 34.7313 174.3902 13 S 4.6373 8.9307 119.5302 57.2303 64.3714 174.2948 14 G 4.2093 9.6522 114.4038 45.6757 0.0000 173.9473 15 M 4.3600 8.1524 117.2616 56.0289 31.4848 175.8018 16 T 4.6758 7.7784 109.0276 61.5449 70.6111 175.3602 17 C 3.3474 8.1341 122.0187 60.9253 31.0386 173.8086 18 A 3.6037 9.5784 112.6573 53.3815 15.4775 176.2690 19 A 3.7665 7.8982 119.0938 53.6077 16.8980 179.8620 20 C 4.2570 8.4488 117.2541 64.1298 28.2347 175.8578 21 A 3.6216 7.8983 121.4616 55.0006 17.9126 178.9764 22 A 3.8892 8.0717 118.8049 55.7812 18.1828 179.9266 23 R 3.8601 8.0734 116.2526 59.4014 29.9110 178.9056 24 I 3.5649 7.5008 119.0206 64.8521 37.0718 177.9007 25 E 3.9393 8.1711 119.6094 59.0623 29.2836 178.8620 26 K 4.0755 8.3323 118.6055 59.2665 32.3203 178.9140 27 G 3.8951 8.2995 106.1186 48.1257 0.0000 175.7688 28 L 4.0317 7.5981 121.6447 57.0010 41.3776 179.3289 29 K 4.1939 8.3207 119.1143 58.6751 32.1049 177.8330 30 R 4.3880 7.6637 116.2892 55.5735 30.9031 176.0114 31 M 4.2240 7.9741 121.3348 53.7835 32.7048 174.0954 32 P 4.4946 0.0000 0.0000 66.2875 30.4411 174.5378 33 G 3.5241 8.9612 116.9973 46.2051 0.0000 172.6117 34 V 4.3052 7.4657 120.8417 62.3077 32.1138 175.1763 35 T 4.5030 8.8045 116.9538 64.8644 70.0268 174.0641 36 D 4.9145 7.8256 118.6042 52.6603 45.4757 173.0265 37 A 5.1249 8.4591 123.1868 50.2818 22.0919 175.3759 38 N 4.9261 9.4794 120.2159 51.5879 42.5611 174.0928 39 V 4.2416 8.4314 124.0853 60.2702 33.0893 176.1443 40 N 4.9938 8.8066 120.7059 52.0301 38.6656 174.9863 41 L 3.9876 7.7261 120.3480 56.7701 42.5792 179.5384 42 A 3.9888 8.0972 120.8691 54.8687 18.2748 178.0798 43 T 4.5744 7.8564 110.3913 62.4255 69.9640 173.5914 44 E 3.8772 8.3596 119.9139 57.6253 28.0099 174.3945 45 T 5.1675 7.5738 111.8131 61.8656 73.5098 173.7701 46 V 4.9050 8.9699 122.8899 59.9320 35.3087 174.0348 47 N 5.6417 9.1549 119.8121 51.3814 40.6985 173.5933 48 V 4.8983 8.6756 119.1505 60.6294 35.5464 173.0475 49 I 4.7409 8.9033 125.0217 59.8136 39.5111 174.3197 50 Y 5.1904 8.3988 123.8614 56.2119 42.2784 172.9897 51 D 5.1100 9.2175 120.6147 51.5171 42.5903 175.0506 52 P 5.1885 0.0000 0.0000 62.7532 31.4407 177.5178 53 A 4.3782 8.1503 122.5417 55.3682 19.8409 179.3770 54 E 4.2648 8.1960 113.1852 58.6740 30.2183 177.3527 55 T 4.5349 8.0925 114.9366 61.8713 72.9054 173.8250 56 G 2.9594 7.9763 111.5962 44.4009 0.0000 173.0368 57 T 3.6963 8.1966 112.3353 65.4115 66.9377 176.0526 58 A 3.9158 8.0954 121.6985 55.6907 18.2712 179.4271 59 A 4.0388 7.7444 118.0287 55.0825 18.6051 179.5742 60 I 3.5524 7.6843 118.4162 64.5523 37.2068 178.2402 61 Q 3.9648 8.3993 119.0885 59.2485 28.8276 178.8544 62 E 3.8899 7.5647 119.9693 59.6602 29.5440 179.3439 63 K 4.0791 8.0739 117.9629 59.4255 32.2159 179.2557 64 I 3.7372 8.2608 120.4814 64.6064 37.0461 177.8944 65 E 4.2912 8.5470 120.9350 58.9168 29.1544 179.6647 66 K 4.0312 7.4289 116.7783 59.2647 32.3303 178.4611 67 L 4.2433 8.2149 119.2552 56.2156 41.5145 177.9922 68 G 3.9526 8.8407 106.6325 45.2975 0.0000 172.4250 69 Y 4.8220 8.1901 115.1441 56.2626 43.2007 173.5079 70 H 5.1423 8.6518 119.6287 54.4834 32.3793 173.3324 71 V 4.5684 8.4614 124.6382 60.4688 33.4193 175.7326 72 V 4.3415 8.3742 116.2630 60.3383 33.8033 175.7924 73 I 4.2168 8.0391 122.2454 59.2081 38.1783 174.9238 74 E 3.7457 8.8402 127.6330 56.9586 28.7760 177.6468 75 G 3.7702 8.7973 116.4886 45.0951 0.0000 172.0062 76 R 4.1794 8.5199 117.9201 56.7568 30.8666 176.1030 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 4.43 0.00 2.01 1.98 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 2.50 2.63 0.00 2 L 7.61 3.92 0.00 1.72 1.59 0.92 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 3 S 7.89 4.31 0.00 3.87 4.04 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 4 E 8.39 4.45 0.00 1.86 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 2.17 2.26 0.00 5 Q 8.48 4.50 0.00 2.29 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.55 0.00 0.00 0.00 0.00 0.00 2.27 2.34 0.00 6 K 8.49 4.67 0.00 1.60 1.54 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.30 1.35 7.81 7 E 8.44 4.49 0.00 1.86 1.83 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 2.17 2.18 0.00 8 I 8.56 4.74 1.74 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.59 1.11 0.00 0.00 9 A 8.35 5.21 1.16 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 0.00 0.00 10 M 9.10 4.68 0.00 2.04 2.33 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.68 0.00 11 Q 8.50 4.94 0.00 2.07 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.90 0.00 0.00 0.00 0.00 0.00 2.40 2.25 0.00 12 V 8.23 4.68 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 0.85 0.00 0.00 0.88 0.00 0.00 13 S 8.93 4.64 0.00 3.73 3.65 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.65 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 15 M 8.15 4.36 0.00 2.08 2.07 0.00 0.00 0.00 0.00 0.00 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.50 0.00 16 T 7.78 4.68 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 1.32 0.00 0.00 17 C 8.13 3.35 0.00 3.14 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 18 A 9.58 3.60 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 19 A 7.90 3.77 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 20 C 8.45 4.26 0.00 3.07 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 21 A 7.90 3.62 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.07 3.89 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 23 R 8.07 3.86 0.00 1.95 2.00 0.00 3.34 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 1.64 1.82 0.00 24 I 7.50 3.56 1.77 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.18 0.79 0.00 0.00 25 E 8.17 3.94 0.00 2.06 1.91 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 0.00 2.30 2.39 0.00 26 K 8.33 4.08 0.00 1.94 1.86 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.54 1.60 7.81 27 G 8.30 3.90 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 0.00 0.00 0.00 28 L 7.60 4.03 0.00 1.85 1.76 1.03 0.83 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 29 K 8.32 4.19 0.00 1.71 2.02 0.00 1.79 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.50 7.81 30 R 7.66 4.39 0.00 1.98 1.94 0.00 3.21 0.00 0.00 3.23 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 31 M 7.97 4.22 0.00 1.98 2.10 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 2.59 2.61 0.00 32 P 0.00 4.49 0.00 2.17 2.12 0.00 3.74 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 33 G 8.96 3.52 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 0.00 34 V 7.47 4.31 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 0.77 0.00 0.00 1.08 0.00 0.00 35 T 8.80 4.50 4.24 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 1.22 0.00 0.00 36 D 7.83 4.91 0.00 2.73 2.42 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 37 A 8.46 5.12 1.19 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 0.00 0.00 38 N 9.48 4.93 0.00 2.53 2.80 0.00 0.00 6.80 7.57 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 39 V 8.43 4.24 2.04 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 0.73 0.00 0.00 0.89 0.00 0.00 40 N 8.81 4.99 0.00 2.71 2.77 0.00 0.00 7.07 6.27 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 41 L 7.73 3.99 0.00 1.73 1.69 0.90 0.72 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 42 A 8.10 3.99 1.32 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 0.00 0.00 43 T 7.86 4.57 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 44 E 8.36 3.88 0.00 2.11 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 2.25 2.26 0.00 45 T 7.57 5.17 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 1.22 0.00 0.00 46 V 8.97 4.90 2.05 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 0.92 0.00 0.00 1.01 0.00 0.00 47 N 9.15 5.64 0.00 2.83 2.90 0.00 0.00 6.57 7.22 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 48 V 8.68 4.90 2.25 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 1.12 0.00 0.00 1.10 0.00 0.00 49 I 8.90 4.74 1.83 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 1.18 0.54 0.84 0.00 0.00 50 Y 8.40 5.19 0.00 3.02 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 51 D 9.22 5.11 0.00 2.86 2.64 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 52 P 0.00 5.19 0.00 2.28 2.28 0.00 3.60 0.00 0.00 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.00 0.00 53 A 8.15 4.38 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.20 4.26 0.00 1.98 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 0.00 2.29 2.33 0.00 55 T 8.09 4.53 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 1.03 0.00 0.00 56 G 7.98 2.96 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 57 T 8.20 3.70 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 1.24 0.00 0.00 58 A 8.10 3.92 1.28 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 0.00 0.00 59 A 7.74 4.04 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 60 I 7.68 3.55 1.97 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.40 0.92 0.00 0.00 61 Q 8.40 3.96 0.00 2.22 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.70 0.00 0.00 0.00 0.00 0.00 2.41 2.47 0.00 62 E 7.56 3.89 0.00 2.17 2.04 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 2.31 2.52 0.00 63 K 8.07 4.08 0.00 2.03 1.84 0.00 1.62 0.00 0.00 1.64 0.00 0.00 3.07 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.53 7.81 64 I 8.26 3.74 2.03 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 1.65 1.29 1.03 0.00 0.00 65 E 8.55 4.29 0.00 2.15 2.04 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 2.38 2.37 0.00 66 K 7.43 4.03 0.00 1.87 1.94 0.00 1.83 0.00 0.00 1.71 0.00 0.00 3.06 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.48 7.81 67 L 8.21 4.24 0.00 1.98 1.97 0.97 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 68 G 8.84 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 0.00 0.00 0.00 69 Y 8.19 4.82 0.00 2.94 2.95 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 70 H 8.65 5.14 0.00 3.33 3.16 0.00 5.76 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 V 8.46 4.57 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 0.81 0.00 0.00 0.97 0.00 0.00 72 V 8.37 4.34 2.12 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 0.86 0.00 0.00 1.05 0.00 0.00 73 I 8.04 4.22 1.90 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.94 1.01 0.00 0.00 74 E 8.84 3.75 0.00 1.93 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 2.31 2.34 0.00 75 G 8.80 3.77 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 0.00 0.00 0.00 76 R 8.52 4.18 0.00 1.96 1.97 0.00 3.33 0.00 0.00 3.28 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.68 0.00