NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 M 4.4039 8.3001 120.3242 55.4517 34.0468 176.7494 -2 A 4.3597 7.7444 119.5281 52.5428 19.0531 175.8744 -1 I 4.4686 8.5829 120.0144 62.3390 39.8839 175.0790 0 S 4.6814 7.8109 114.7101 57.9228 64.0301 173.9654 1 I 3.9749 7.5822 122.9897 61.6552 37.7490 175.0978 2 T 4.9488 8.2894 115.6394 60.0288 71.6866 174.1829 3 C 4.6531 9.0574 120.9925 55.6659 41.6998 171.9710 4 P 4.6307 0.0000 0.0000 60.8574 32.8434 173.8471 5 P 4.6073 0.0000 0.0000 62.2562 31.6357 175.0472 6 P 4.4779 0.0000 0.0000 62.4809 31.8677 176.4124 7 M 4.3848 8.4063 120.7863 55.0015 32.7444 176.4120 8 S 4.5758 8.2381 115.0239 57.6733 64.7898 173.5953 9 V 4.1301 7.7716 120.4373 60.3270 33.5608 174.5887 10 E 3.8937 8.6127 127.5559 58.1035 29.8964 175.8525 11 H 3.7702 8.7176 120.7590 56.5070 26.2438 173.5768 12 A 5.2072 7.6584 119.0451 50.5245 22.7257 174.9697 13 D 4.6252 9.0165 117.9196 53.1943 45.5154 173.4404 14 I 4.3992 6.9210 118.1660 59.2944 41.0075 174.7579 15 W 4.4521 8.4764 127.2578 54.2132 29.8914 174.1693 16 V 3.6826 7.8070 122.1039 62.4944 31.5138 176.3055 17 K 4.2500 8.9649 127.0017 58.3834 32.5354 177.4785 18 S 4.6070 7.8108 112.4805 57.4605 65.5918 173.0517 19 Y 4.6537 8.8009 123.8002 57.7449 38.5992 175.7686 20 S 4.5898 7.6375 115.9187 57.1072 64.0700 173.6104 21 L 3.6381 7.2927 120.1263 56.4842 41.4790 177.6296 22 Y 3.9194 8.4987 119.5216 58.1669 36.4732 169.6304 23 S 4.3001 7.6304 115.5681 58.8847 63.5785 173.0065 24 R 5.3174 8.6382 125.1176 54.8555 31.9858 175.0950 25 E 4.8646 9.4912 122.1855 54.9218 34.8576 174.3772 26 R 5.1008 8.0851 118.1016 54.9524 33.7614 175.2824 27 Y 4.3542 8.8862 121.7030 57.9353 39.1063 175.1645 28 I 4.7195 9.1826 123.3316 59.4861 40.4670 174.6566 29 C 4.8927 9.0607 124.6362 56.8596 42.2167 173.5276 30 N 4.7322 9.3779 120.2631 53.0645 39.7019 174.5752 31 S 4.2534 8.7763 115.0251 60.5933 62.7480 174.8678 32 G 3.8340 9.3117 115.5393 44.7726 0.0000 172.3332 33 F 5.3886 7.9519 117.0375 55.5813 42.3678 174.9776 34 K 4.7864 9.2477 119.3232 54.2163 36.4292 175.9681 35 R 4.3308 8.7319 123.8729 56.4533 30.7953 175.9883 36 K 4.1916 9.2326 128.7745 55.9891 33.2620 176.0344 37 A 4.0836 8.7405 130.1660 54.3444 18.5832 177.5855 38 G 4.0178 9.1658 110.9019 45.0908 0.0000 173.3146 39 T 4.6338 7.6184 109.0529 59.6876 71.4123 173.3842 40 S 4.9110 8.6864 118.2196 56.5339 65.0742 174.4143 41 S 4.6240 8.8159 119.9551 59.1121 64.0598 173.1123 42 L 4.9257 7.8066 123.6061 55.0986 42.8463 175.7328 43 T 4.9888 9.1201 119.6575 60.4985 71.2125 172.2423 44 E 5.4728 9.4197 125.4914 54.7842 34.4697 173.9879 45 C 4.2609 8.6537 122.8499 55.5905 45.7611 172.9084 46 V 4.8475 8.5729 119.4524 59.3714 35.8630 174.2589 47 L 4.8509 8.3374 124.0093 53.2937 43.7971 175.3678 48 N 4.6359 9.3981 126.5095 53.0505 38.8993 175.8258 49 K 4.0420 8.8265 126.4366 58.5645 32.7472 178.8579 50 A 4.1262 8.6323 122.6659 55.0321 16.9935 178.6357 51 T 4.1851 8.0665 104.1660 61.1905 69.7589 174.8202 52 N 4.2761 8.1435 119.7393 54.3357 38.2338 173.3569 53 V 4.2675 7.1064 113.7044 60.0389 33.3493 174.5409 54 A 5.1754 8.4229 125.6317 50.9761 20.8902 175.5985 55 H 4.8565 8.5635 115.2314 53.9705 32.6141 172.5025 56 W 5.0923 8.7307 119.7728 56.1461 29.8781 176.6424 57 T 4.2107 8.8515 115.3201 62.0781 69.1105 174.2162 58 T 4.1879 8.5226 121.4292 62.5697 69.1173 173.0458 59 P 4.5587 0.0000 0.0000 62.2861 32.1500 176.7484 60 S 4.2165 8.5784 113.8260 59.3596 63.3580 173.9076 61 L 3.7975 7.1608 122.7628 55.4446 42.3280 176.0925 62 K 4.5339 8.7917 126.8035 54.7758 35.0529 173.9116 63 C 5.2824 8.9185 125.6200 56.1294 36.6573 173.0195 64 I 4.8526 9.0196 118.0996 58.4901 40.5415 175.0759 65 R 3.5716 8.7266 124.3103 56.4235 30.6949 174.9283 66 D 4.3853 8.6866 126.5318 54.1523 41.6181 175.8969 67 P 4.1953 0.0000 0.0000 64.9758 31.8763 178.1529 68 A 4.0010 7.9436 121.9246 54.6964 18.4313 178.1132 69 L 4.3984 7.6067 114.0541 56.8404 42.6591 178.5335 70 V 3.8509 7.4894 108.9586 62.8462 32.0746 176.7231 71 H 4.9085 7.7002 118.4032 53.7037 27.3904 173.6131 72 Q 4.5265 8.1532 118.4945 55.2742 30.9074 176.6504 73 R 4.1685 7.9526 123.0495 56.3192 30.2340 175.1432 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 -3 M 8.30 4.40 0.00 1.99 2.32 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.58 0.00 -2 A 7.74 4.36 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 -1 I 8.58 4.47 1.86 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 1.44 1.00 0.91 0.00 0.00 0 S 7.81 4.68 0.00 3.79 3.81 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 0.00 0.00 0.00 1 I 7.58 3.97 1.73 0.00 0.00 0.79 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 1.09 0.84 0.00 0.00 2 T 8.29 4.95 4.38 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 1.26 0.00 0.00 3 C 9.06 4.65 0.00 2.42 2.65 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 4 P 0.00 4.63 0.00 2.26 2.13 0.00 3.78 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.06 0.00 5 P 0.00 4.61 0.00 2.11 2.06 0.00 3.74 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 2.03 2.09 0.00 6 P 0.00 4.48 0.00 1.67 1.25 0.00 3.54 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.61 0.00 7 M 8.41 4.38 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.56 0.00 8 S 8.24 4.58 0.00 3.92 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 9 V 7.77 4.13 1.61 0.00 0.00 0.00 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 -0.04 0.00 0.00 10 E 8.61 3.89 0.00 1.81 1.69 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 1.72 2.08 0.00 11 H 8.72 3.77 0.00 3.00 2.26 0.00 5.61 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 A 7.66 5.21 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 13 D 9.02 4.63 0.00 2.46 1.54 0.00 0.00 0.00 0.00 0.00 0.00 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 I 6.92 4.40 0.79 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.55 0.30 0.00 0.00 15 W 8.48 4.45 0.00 3.43 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.81 3.68 1.57 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 0.04 0.00 0.00 0.16 0.00 0.00 17 K 8.96 4.25 0.00 1.94 1.86 0.00 1.77 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.47 1.37 7.81 18 S 7.81 4.61 0.00 3.76 3.72 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 19 Y 8.80 4.65 0.00 3.22 3.07 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 0.00 0.00 0.00 0.00 20 S 7.64 4.59 0.00 3.96 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.29 3.64 0.00 1.33 0.76 0.29 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.50 3.92 0.00 3.14 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 23 S 7.63 4.30 0.00 4.02 3.75 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.64 5.32 0.00 1.78 1.89 0.00 3.24 0.00 0.00 3.27 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.88 0.00 25 E 9.49 4.86 0.00 1.45 1.52 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 2.34 2.07 0.00 26 R 8.09 5.10 0.00 1.64 1.82 0.00 3.24 0.00 0.00 3.27 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.68 0.00 27 Y 8.89 4.35 0.00 2.79 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 28 I 9.18 4.72 2.35 0.00 0.00 0.97 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 1.20 1.06 0.00 0.00 29 C 9.06 4.89 0.00 2.97 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.38 4.73 0.00 2.62 2.88 0.00 0.00 6.60 8.22 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 31 S 8.78 4.25 0.00 3.89 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 32 G 9.31 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 33 F 7.95 5.39 0.00 3.07 3.07 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 0.00 0.00 0.00 0.00 34 K 9.25 4.79 0.00 1.60 1.67 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.82 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.64 7.81 35 R 8.73 4.33 0.00 1.87 1.89 0.00 3.51 0.00 0.00 3.19 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 36 K 9.23 4.19 0.00 1.96 1.72 0.00 1.73 0.00 0.00 1.66 0.00 0.00 2.85 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.45 1.42 7.81 37 A 8.74 4.08 1.27 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 0.00 0.00 38 G 9.17 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 0.00 0.00 0.00 39 T 7.62 4.63 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 1.25 0.00 0.00 40 S 8.69 4.91 0.00 3.90 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 S 8.82 4.62 0.00 4.27 4.15 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 42 L 7.81 4.93 0.00 1.76 1.66 1.06 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 43 T 9.12 4.99 4.54 0.00 0.00 0.00 0.00 0.00 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 44 E 9.42 5.47 0.00 1.99 1.86 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 2.32 2.33 0.00 45 C 8.65 4.26 0.00 1.23 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 V 8.57 4.85 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 0.67 0.00 0.00 0.81 0.00 0.00 47 L 8.34 4.85 0.00 1.49 1.57 0.86 0.94 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 48 N 9.40 4.64 0.00 2.82 2.74 0.00 0.00 6.78 7.08 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 49 K 8.83 4.04 0.00 1.80 1.87 0.00 1.82 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.46 7.81 50 A 8.63 4.13 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 51 T 8.07 4.19 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 52 N 8.14 4.28 0.00 2.84 2.88 0.00 0.00 7.12 8.15 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 53 V 7.11 4.27 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 0.70 0.00 0.00 0.93 0.00 0.00 54 A 8.42 5.18 1.05 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 0.00 0.00 55 H 8.56 4.86 0.00 3.27 3.36 0.00 5.46 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 W 8.73 5.09 0.00 3.29 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 57 T 8.85 4.21 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 1.35 0.00 0.00 58 T 8.52 4.19 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 1.19 0.00 0.00 59 P 0.00 4.56 0.00 2.25 2.25 0.00 3.68 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.39 0.00 60 S 8.58 4.22 0.00 4.00 4.03 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 0.00 0.00 0.00 61 L 7.16 3.80 0.00 1.81 1.52 0.94 0.38 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 62 K 8.79 4.53 0.00 1.90 1.61 0.00 1.57 0.00 0.00 1.64 0.00 0.00 3.00 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.33 1.45 7.81 63 C 8.92 5.28 0.00 3.01 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 64 I 9.02 4.85 1.93 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 1.31 0.99 0.97 0.00 0.00 65 R 8.73 3.57 0.00 1.66 1.78 0.00 2.76 0.00 0.00 2.69 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.44 0.00 66 D 8.69 4.39 0.00 2.79 2.47 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 67 P 0.00 4.20 0.00 2.31 2.37 0.00 3.75 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.98 0.00 68 A 7.94 4.00 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 69 L 7.61 4.40 0.00 1.66 1.64 0.84 0.88 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 70 V 7.49 3.85 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 0.60 0.00 0.00 0.67 0.00 0.00 71 H 7.70 4.91 0.00 3.32 3.21 0.00 5.62 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 Q 8.15 4.53 0.00 2.11 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.85 0.00 0.00 0.00 0.00 0.00 2.37 2.29 0.00 73 R 7.95 4.17 0.00 1.74 1.81 0.00 3.31 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.64 0.00