NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4270 8.3001 120.3271 55.4689 33.3182 173.2912 2 A 4.2591 8.4558 123.7675 52.7901 21.0050 175.5163 3 G 4.0069 7.4658 102.2092 43.9977 0.0000 170.0048 4 P 4.8994 0.0000 0.0000 62.3445 33.0655 175.1170 5 S 4.7091 8.2865 115.0422 58.3598 67.2756 176.6198 6 V 3.5960 9.1089 127.9365 65.6736 32.0780 177.7065 7 T 4.4423 8.0053 112.2469 63.7996 67.9259 175.2397 8 E 3.9283 8.3193 122.2612 59.1531 29.4330 177.7885 9 L 4.2152 8.1447 119.2335 57.0184 41.8232 178.8246 10 I 3.6341 8.8435 120.0145 65.1009 37.3848 178.5903 11 T 3.8848 8.1711 116.5318 66.3742 68.2459 176.6523 12 K 3.8985 7.4724 121.2681 59.4266 32.4051 178.5633 13 A 4.2207 8.1388 120.2366 53.6975 17.9998 179.5279 14 V 3.4412 7.1802 117.1611 64.1717 31.2905 177.1373 15 S 4.5267 7.6371 110.2572 57.9122 63.7097 173.8030 16 A 4.5025 7.8087 122.0680 52.1582 18.5547 176.8647 17 S 4.1515 7.8397 113.4427 59.9797 62.7000 173.7008 18 K 4.6532 8.3068 121.0478 55.5237 32.8120 175.1779 19 E 4.3260 8.0135 118.1924 54.8934 31.6389 174.0009 20 R 4.2343 8.4512 119.8437 55.4126 31.3625 177.4858 21 K 4.2368 8.5516 125.8734 56.6697 31.5564 175.8895 22 G 4.3503 7.1341 108.6641 45.8652 0.0000 171.6666 23 L 4.0243 8.2450 123.8308 58.0915 42.4611 179.8676 24 S 4.1302 8.9281 109.2721 59.1219 60.2040 169.7907 25 L 3.6122 8.4458 113.7069 54.9304 38.9812 174.7863 26 A 4.5943 7.8768 117.7293 51.6932 19.7213 176.4273 27 A 4.5348 7.2473 116.0863 53.4330 22.0546 178.4086 28 L 3.8218 7.5370 115.2733 58.0779 42.4398 179.6283 29 K 4.1389 7.8208 115.4098 57.9371 32.0053 177.6479 30 K 4.3243 7.7898 117.4295 56.2650 32.4000 176.6377 31 A 4.5112 7.9463 121.4168 52.1295 19.2097 177.7823 32 L 4.5693 7.7686 114.7194 54.9790 43.2570 176.4113 33 A 5.2580 8.1029 120.1757 51.8508 19.5231 178.2235 34 A 4.3596 8.2826 123.8046 54.9951 19.9046 179.5413 35 G 3.8221 7.7260 107.6141 44.9173 0.0000 172.2340 36 G 3.7668 8.2259 117.5839 44.2193 0.0000 170.6174 37 Y 5.5139 6.6865 122.2187 58.3680 40.6183 173.1678 38 D 4.8375 7.7039 119.5760 53.4361 43.0835 175.6828 39 V 3.3609 8.0122 107.7786 62.1547 29.3201 172.6046 40 E 4.4644 7.5789 118.8952 57.5717 32.0995 177.2827 41 K 4.1539 7.9534 120.2201 58.6483 32.7732 177.3095 42 N 4.9773 7.8621 113.6735 53.0455 40.7971 175.6641 43 N 4.0823 7.9916 119.1610 56.1969 37.2076 176.6267 44 S 4.3130 7.9969 111.6982 59.2437 62.7659 174.4047 45 R 4.4936 8.2708 117.9704 56.1107 31.4159 178.1060 46 I 3.8078 7.6482 119.6435 63.5811 37.1061 177.0933 47 K 4.5804 7.6163 116.7031 57.0853 32.7132 177.3321 48 L 4.6178 7.5851 122.2764 56.5339 43.8955 178.0877 49 G 3.6672 8.3369 105.1814 46.0830 0.0000 175.2567 50 L 4.1086 7.9088 122.3981 57.3438 42.3320 178.2112 51 K 3.8688 7.9696 118.9224 59.5572 31.8420 178.0594 52 S 4.4700 7.9084 114.7299 60.9119 63.0958 175.5402 53 L 4.1422 8.1070 122.7920 56.4277 41.0644 179.0348 54 V 4.4211 7.9508 121.6682 66.0321 31.8218 178.4555 55 S 4.2053 7.6878 109.5967 61.4704 62.4373 175.5759 56 K 4.1590 7.6558 121.5999 59.8801 32.1476 175.6977 57 G 3.4025 7.4342 109.3187 45.6381 0.0000 174.2712 58 T 3.8023 7.3189 118.8939 66.2021 69.6399 174.1110 59 L 4.5802 7.4762 123.9578 54.1377 41.1099 178.6678 60 V 4.2396 7.8850 113.3928 61.0665 31.1304 177.5170 61 Q 4.3142 9.2911 123.7815 57.1176 28.0312 178.0596 62 T 4.2543 9.3964 119.2481 65.5165 70.3228 173.3604 63 K 4.8559 6.7484 124.0130 57.6641 29.8292 175.7337 64 G 4.0078 7.7773 110.6171 44.7520 0.0000 169.2894 65 T 3.4690 7.9620 114.5703 60.8881 67.7220 169.6380 66 G 3.8507 8.3815 116.2062 46.6350 0.0000 172.9562 67 A 5.3965 7.7394 135.0000 53.5523 18.7859 177.9187 68 S 4.5689 7.6811 110.1284 56.4882 64.2258 176.5765 69 G 4.3897 7.3469 108.2221 45.5254 0.0000 171.2509 70 S 3.8993 8.4384 121.1969 55.8664 63.6898 175.8067 71 F 4.7870 8.4533 123.4196 58.4615 42.6194 173.6550 72 R 4.6089 8.8259 124.6108 55.6731 31.5522 177.3869 73 L 3.7803 7.7336 121.1897 56.2153 40.4083 175.5499 74 S 4.9110 8.7176 113.4868 56.9322 64.1172 173.9646 75 K 4.1708 8.4652 119.6987 57.7332 32.6549 176.5461 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 2.03 2.07 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.55 0.00 2 A 8.46 4.26 1.26 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 0.00 0.00 3 G 7.47 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 0.00 0.00 0.00 4 P 0.00 4.90 0.00 2.18 2.14 0.00 3.77 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.96 0.00 5 S 8.29 4.71 0.00 3.91 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 6 V 9.11 3.60 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 1.02 0.00 0.00 0.91 0.00 0.00 7 T 8.01 4.44 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 8 E 8.32 3.93 0.00 2.08 2.01 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 2.39 2.37 0.00 9 L 8.14 4.22 0.00 1.85 1.64 1.09 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 10 I 8.84 3.63 2.00 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 1.46 0.78 0.86 0.00 0.00 11 T 8.17 3.88 4.29 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 1.21 0.00 0.00 12 K 7.47 3.90 0.00 1.85 2.00 0.00 1.63 0.00 0.00 1.65 0.00 0.00 3.11 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.45 7.81 13 A 8.14 4.22 1.30 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 0.00 0.00 0.00 14 V 7.18 3.44 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 0.81 0.00 0.00 0.92 0.00 0.00 15 S 7.64 4.53 0.00 3.87 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 16 A 7.81 4.50 1.26 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 0.00 0.00 17 S 7.84 4.15 0.00 3.81 3.84 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 18 K 8.31 4.65 0.00 1.70 1.71 0.00 1.83 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.30 1.37 7.81 19 E 8.01 4.33 0.00 1.95 1.81 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 2.24 2.26 0.00 20 R 8.45 4.23 0.00 1.76 1.82 0.00 3.40 0.00 0.00 3.29 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.65 0.00 21 K 8.55 4.24 0.00 2.02 2.13 0.00 1.68 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.44 7.81 22 G 7.13 4.35 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 0.00 23 L 8.24 4.02 0.00 1.43 1.64 -0.16 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.93 4.13 0.00 4.09 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 25 L 8.45 3.61 0.00 1.85 1.74 0.98 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 26 A 7.88 4.59 1.26 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 0.00 0.00 27 A 7.25 4.53 1.23 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 0.00 0.00 0.00 28 L 7.54 3.82 0.00 1.51 1.39 0.87 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 29 K 7.82 4.14 0.00 1.88 1.81 0.00 1.85 0.00 0.00 1.66 0.00 0.00 3.06 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.50 1.38 7.81 30 K 7.79 4.32 0.00 1.97 1.82 0.00 1.70 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.38 1.59 7.81 31 A 7.95 4.51 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 32 L 7.77 4.57 0.00 1.65 1.83 0.99 0.81 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 33 A 8.10 5.26 1.30 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 0.00 0.00 0.00 34 A 8.28 4.36 1.29 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 0.00 0.00 35 G 7.73 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 36 G 8.23 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 37 Y 6.69 5.51 0.00 3.18 2.99 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 0.00 0.00 0.00 38 D 7.70 4.84 0.00 2.64 2.53 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 39 V 8.01 3.36 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 0.66 0.00 0.00 0.91 0.00 0.00 40 E 7.58 4.46 0.00 2.05 1.77 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 2.18 2.36 0.00 41 K 7.95 4.15 0.00 1.77 1.84 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.82 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.47 7.81 42 N 7.86 4.98 0.00 2.26 2.42 0.00 0.00 6.88 7.10 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 43 N 7.99 4.08 0.00 2.93 3.17 0.00 0.00 7.17 7.23 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 44 S 8.00 4.31 0.00 3.83 3.91 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 0.00 0.00 0.00 45 R 8.27 4.49 0.00 1.82 1.91 0.00 2.39 0.00 0.00 2.85 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.44 0.00 46 I 7.65 3.81 1.77 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.39 0.86 0.00 0.00 47 K 7.62 4.58 0.00 1.90 1.88 0.00 1.41 0.00 0.00 1.62 0.00 0.00 3.07 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.52 7.81 48 L 7.59 4.62 0.00 1.72 1.70 0.91 1.14 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 49 G 8.34 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 0.00 0.00 0.00 50 L 7.91 4.11 0.00 1.61 1.74 0.71 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 51 K 7.97 3.87 0.00 1.87 1.87 0.00 1.77 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.53 1.51 7.81 52 S 7.91 4.47 0.00 3.96 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 53 L 8.11 4.14 0.00 1.82 1.57 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.95 4.42 2.31 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 1.33 0.00 0.00 0.95 0.00 0.00 55 S 7.69 4.21 0.00 4.05 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 56 K 7.66 4.16 0.00 1.82 1.93 0.00 1.85 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.52 7.81 57 G 7.43 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 0.00 0.00 0.00 58 T 7.32 3.80 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 1.22 0.00 0.00 59 L 7.48 4.58 0.00 1.72 1.68 0.88 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 60 V 7.88 4.24 2.10 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 0.85 0.00 0.00 1.10 0.00 0.00 61 Q 9.29 4.31 0.00 1.55 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 7.49 0.00 0.00 0.00 0.00 0.00 2.22 1.71 0.00 62 T 9.40 4.25 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 1.17 0.00 0.00 63 K 6.75 4.86 0.00 1.75 1.76 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.41 1.47 7.81 64 G 7.78 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 0.00 0.00 0.00 65 T 7.96 3.47 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 1.19 0.00 0.00 66 G 8.38 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 67 A 7.74 5.40 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 68 S 7.68 4.57 0.00 3.83 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 69 G 7.35 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.44 3.90 0.00 3.67 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 F 8.45 4.79 0.00 2.99 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 72 R 8.83 4.61 0.00 1.78 1.93 0.00 3.34 0.00 0.00 3.16 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.67 0.00 73 L 7.73 3.78 0.00 1.93 1.28 0.99 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 74 S 8.72 4.91 0.00 3.91 3.84 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 75 K 8.47 4.17 0.00 1.87 1.79 0.00 1.61 0.00 0.00 1.75 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.43 7.81