NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4064 8.2893 120.3495 54.6798 34.1200 175.1217 2 P 4.3727 0.0000 0.0000 60.4144 32.6381 173.6544 3 I 4.0136 8.9725 124.0523 59.7223 38.4997 176.8630 4 V 3.6761 8.2938 122.1715 61.8806 31.0164 177.6715 5 S 4.7225 8.2264 122.1034 57.6962 62.1985 175.8309 6 K 3.9244 7.4695 119.8242 58.4973 32.4991 177.3345 7 Y 4.9459 6.7065 113.7261 55.1113 41.7925 175.7436 8 S 4.3319 8.5469 117.7827 58.4207 64.1831 175.1751 9 N 4.3428 8.8609 124.8269 56.6543 38.7338 176.6478 10 E 3.9498 8.1972 119.5864 59.5569 29.6188 179.1083 11 R 3.8587 7.9941 117.9643 59.3536 30.2800 178.3187 12 V 3.5648 7.8667 117.9374 66.3819 31.6205 178.0212 13 E 4.0676 8.5671 118.2926 58.8081 29.1936 179.3657 14 K 3.9561 8.2929 120.3500 59.5434 32.3073 178.9075 15 I 3.7293 7.9182 120.1632 64.3794 36.9896 178.3743 16 I 3.7055 7.6578 120.2939 64.4253 36.9479 178.2786 17 Q 3.9294 8.0470 120.2402 59.3271 29.0696 177.7663 18 D 4.6167 8.5380 119.4482 57.1921 41.2687 178.2484 19 L 4.0064 8.0767 119.7234 57.8023 41.5917 179.4373 20 L 4.0543 7.9441 118.8968 57.6675 41.4451 179.2356 21 D 4.3358 8.4988 119.4525 57.3868 40.6595 178.8669 22 V 3.5917 7.6116 118.0924 66.2370 31.4136 178.1423 23 L 4.0241 7.7824 118.3205 57.4743 41.5219 179.5833 24 V 3.7505 8.0058 119.0046 64.0053 31.4466 178.6057 25 K 4.0027 8.3803 119.2295 58.7992 31.9695 178.0463 26 E 4.3471 7.8699 116.1801 55.0514 30.7840 175.4867 27 E 3.7971 7.8160 117.5474 57.1876 27.7101 175.4954 28 V 3.8028 7.8237 110.7096 61.5083 32.7986 177.6486 29 T 4.3030 8.1329 112.9231 60.5071 71.1650 173.9204 30 P 4.2186 0.0000 0.0000 66.1095 31.3761 178.6177 31 D 4.3451 8.0482 116.8695 57.2831 40.7366 178.5360 32 L 3.9074 7.7707 120.3322 57.9828 42.1403 178.7012 33 A 3.9881 8.5403 121.0158 55.3341 18.2935 179.5731 34 L 3.9929 8.0607 117.4561 58.1347 41.5310 179.5630 35 M 4.0377 8.0398 118.0591 58.7778 32.2517 178.1556 36 C 4.1447 8.4390 117.2554 62.8824 28.3455 176.1134 37 L 4.1168 8.5129 121.1409 57.6766 41.1941 179.7022 38 G 3.7339 8.5098 106.1291 48.0760 0.0000 175.5080 39 N 4.3758 8.0795 118.5896 55.7707 38.5185 177.4574 40 A 3.9425 7.8768 122.2537 55.0235 18.4223 179.8032 41 V 3.3220 8.1268 117.1090 66.5057 31.5457 178.3090 42 T 3.7632 7.8894 115.3934 66.5694 68.0160 175.9654 43 N 4.2332 8.0012 117.9737 56.8597 39.2650 176.7038 44 I 3.8276 7.5090 120.6324 64.4760 37.1940 178.5842 45 I 3.7117 7.9565 120.5095 64.0667 36.6296 178.2659 46 A 4.0940 8.0271 120.9303 54.4611 18.2798 178.7290 47 Q 4.1725 7.7401 114.6279 55.6849 29.4855 175.8900 48 V 4.1488 6.9458 121.0338 60.1944 32.9861 173.7565 49 P 4.3020 0.0000 0.0000 62.9779 31.6857 176.8250 50 E 3.9263 8.8716 121.4979 59.2803 29.8530 178.6391 51 S 4.1356 8.2353 112.6749 60.3553 62.5196 174.4990 52 K 4.5622 8.1312 116.2898 55.9904 33.0330 177.7548 53 R 3.8751 7.9902 121.3353 59.8452 30.0166 178.5253 54 V 3.6629 7.7641 117.3112 65.5120 31.5032 177.8504 55 A 4.0140 7.7798 120.3832 55.2252 18.3896 179.8728 56 V 3.6433 8.2637 111.7203 64.4413 31.5385 179.2647 57 V 3.6978 7.5855 118.4557 64.6574 31.3075 178.0792 58 D 4.4662 7.9430 119.5404 56.8139 41.0765 177.9801 59 N 4.4009 8.5637 117.3845 56.0841 38.3913 177.1204 60 F 4.1477 8.4959 122.4010 61.6457 39.4355 177.3452 61 T 3.7914 8.5078 109.8326 64.4974 68.6100 176.2469 62 K 3.8941 8.7298 122.5469 59.3808 32.3470 178.7665 63 A 4.0006 8.2695 121.2513 54.7973 18.2959 179.4802 64 L 3.7290 7.8608 117.9200 58.0707 41.7611 179.9808 65 K 3.9959 7.8383 117.7253 59.3181 31.6721 179.5079 66 Q 3.9855 7.5796 117.4953 59.0404 28.8494 178.7386 67 S 4.2470 8.1075 115.2671 61.3155 63.2298 176.6484 68 V 3.5789 7.7136 121.6941 65.6555 31.1052 177.5500 69 L 4.3335 7.6671 115.9200 56.0582 41.6583 177.2440 70 E 4.5084 7.3788 118.0464 56.4623 29.5500 176.5329 71 H 4.3547 7.8331 120.3901 58.3036 30.0601 175.6237 72 H 4.9517 7.9540 115.1367 55.4891 29.3533 175.2169 73 H 4.3753 8.6405 119.9308 59.2849 29.7543 176.5527 74 H 4.8930 7.9146 116.7110 56.2636 30.0498 171.5246 75 H 4.9263 8.0929 113.3730 53.6492 32.5867 173.6252 76 H 4.4305 8.7247 118.7267 56.6541 29.7356 174.6714 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 8.29 4.41 0.00 1.99 2.15 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 2.48 2.54 0.00 2 P 0.00 4.37 0.00 2.29 2.02 0.00 3.81 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.01 0.00 3 I 8.97 4.01 1.88 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 1.43 0.72 0.91 0.00 0.00 4 V 8.29 3.68 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 0.74 0.00 0.00 0.93 0.00 0.00 5 S 8.23 4.72 0.00 3.83 3.78 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.47 3.92 0.00 0.79 0.83 0.00 1.55 0.00 0.00 1.51 0.00 0.00 2.95 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.20 1.22 7.81 7 Y 6.71 4.95 0.00 3.01 2.80 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 8 S 8.55 4.33 0.00 3.91 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 0.00 9 N 8.86 4.34 0.00 2.86 2.83 0.00 0.00 7.22 8.08 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 10 E 8.20 3.95 0.00 2.11 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 2.41 2.45 0.00 11 R 7.99 3.86 0.00 1.89 2.16 0.00 3.21 0.00 0.00 3.29 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.69 0.00 12 V 7.87 3.56 2.28 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 1.00 0.00 0.00 1.09 0.00 0.00 13 E 8.57 4.07 0.00 2.04 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 2.34 2.33 0.00 14 K 8.29 3.96 0.00 1.95 1.95 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.48 7.81 15 I 7.92 3.73 1.99 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.88 0.88 0.00 0.00 16 I 7.66 3.71 2.05 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 1.42 1.07 0.92 0.00 0.00 17 Q 8.05 3.93 0.00 2.26 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.57 0.00 18 D 8.54 4.62 0.00 2.87 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 19 L 8.08 4.01 0.00 1.94 1.70 0.93 0.44 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 20 L 7.94 4.05 0.00 1.89 1.72 0.92 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 21 D 8.50 4.34 0.00 2.76 2.72 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 22 V 7.61 3.59 2.24 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 1.12 0.00 0.00 1.03 0.00 0.00 23 L 7.78 4.02 0.00 1.91 1.70 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 24 V 8.01 3.75 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 0.93 0.00 0.00 25 K 8.38 4.00 0.00 1.90 1.92 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.48 1.66 7.81 26 E 7.87 4.35 0.00 1.89 1.98 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 2.27 2.47 0.00 27 E 7.82 3.80 0.00 2.10 1.98 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 2.29 2.35 0.00 28 V 7.82 3.80 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 0.82 0.00 0.00 1.00 0.00 0.00 29 T 8.13 4.30 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 1.21 0.00 0.00 30 P 0.00 4.22 0.00 2.17 2.15 0.00 3.60 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.19 0.00 31 D 8.05 4.35 0.00 2.76 2.72 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 32 L 7.77 3.91 0.00 1.72 1.91 0.92 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 33 A 8.54 3.99 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 34 L 8.06 3.99 0.00 1.85 1.75 0.92 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 35 M 8.04 4.04 0.00 2.23 2.12 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 2.60 2.58 0.00 36 C 8.44 4.14 0.00 3.11 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 37 L 8.51 4.12 0.00 1.71 1.76 0.95 0.91 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 38 G 8.51 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 0.00 0.00 0.00 39 N 8.08 4.38 0.00 2.83 2.86 0.00 0.00 7.21 7.80 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 40 A 7.88 3.94 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 41 V 8.13 3.32 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 0.32 0.00 0.00 0.96 0.00 0.00 42 T 7.89 3.76 4.33 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 1.18 0.00 0.00 43 N 8.00 4.23 0.00 2.82 2.97 0.00 0.00 7.27 7.49 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 44 I 7.51 3.83 1.89 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 1.70 0.71 0.84 0.00 0.00 45 I 7.96 3.71 1.91 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.68 0.87 0.00 0.00 46 A 8.03 4.09 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 47 Q 7.74 4.17 0.00 2.18 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.61 0.00 0.00 0.00 0.00 0.00 2.35 2.58 0.00 48 V 6.95 4.15 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 0.78 0.00 0.00 0.99 0.00 0.00 49 P 0.00 4.30 0.00 2.25 2.18 0.00 3.76 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.97 0.00 50 E 8.87 3.93 0.00 2.02 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 2.38 2.30 0.00 51 S 8.24 4.14 0.00 3.87 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 52 K 8.13 4.56 0.00 1.95 1.97 0.00 1.38 0.00 0.00 1.58 0.00 0.00 2.87 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.33 7.81 53 R 7.99 3.88 0.00 2.12 2.09 0.00 3.08 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.80 0.00 54 V 7.76 3.66 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 1.09 0.00 0.00 0.93 0.00 0.00 55 A 7.78 4.01 1.39 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 56 V 8.26 3.64 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 0.88 0.00 0.00 0.99 0.00 0.00 57 V 7.59 3.70 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 1.12 0.00 0.00 0.97 0.00 0.00 58 D 7.94 4.47 0.00 2.96 2.87 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 0.00 0.00 0.00 59 N 8.56 4.40 0.00 2.86 2.90 0.00 0.00 6.75 8.07 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 60 F 8.50 4.15 0.00 3.28 3.31 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 61 T 8.51 3.79 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 1.40 0.00 0.00 62 K 8.73 3.89 0.00 1.89 2.01 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.59 1.45 7.81 63 A 8.27 4.00 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 64 L 7.86 3.73 0.00 1.69 1.57 0.56 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 65 K 7.84 4.00 0.00 1.96 1.83 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.60 7.81 66 Q 7.58 3.99 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.98 0.00 0.00 0.00 0.00 0.00 2.37 2.62 0.00 67 S 8.11 4.25 0.00 4.04 4.08 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 68 V 7.71 3.58 2.06 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 0.96 0.00 0.00 0.98 0.00 0.00 69 L 7.67 4.33 0.00 1.67 1.71 0.92 1.01 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 E 7.38 4.51 0.00 2.03 1.93 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 2.51 2.32 0.00 71 H 7.83 4.35 0.00 3.38 3.30 0.00 5.71 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 72 H 7.95 4.95 0.00 3.17 3.27 0.00 5.77 0.00 0.00 0.00 0.00 7.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.64 4.38 0.00 3.24 3.39 0.00 5.69 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 74 H 7.91 4.89 0.00 2.96 3.12 0.00 5.72 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 H 8.09 4.93 0.00 3.11 3.17 0.00 5.75 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 76 H 8.72 4.43 0.00 3.08 3.22 0.00 5.95 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00