NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 12 F 4.9019 8.1827 115.9989 57.2942 40.0831 173.1463 13 S 4.4583 8.4346 112.6789 56.5282 65.5030 168.4945 14 V 4.3768 9.7055 127.6513 61.3512 34.8004 173.1808 15 N 5.6239 8.8788 124.7938 51.6589 41.1531 174.2280 16 L 4.7719 8.8217 121.2547 53.0645 46.4471 175.5022 17 D 4.7752 8.8647 123.1318 53.4782 41.1991 175.6488 18 V 4.7194 8.8814 120.0639 60.8348 32.2420 178.2479 19 K 3.8059 7.6051 121.1884 59.7142 32.1085 176.9502 20 H 4.5611 8.1439 114.3887 55.5917 29.4988 174.4147 21 F 5.0246 8.2471 119.5775 55.4237 40.9830 175.7882 22 S 4.6039 9.8403 121.0002 56.8602 63.7410 173.5379 23 P 4.5084 0.0000 0.0000 65.5720 31.2229 178.7241 24 E 4.0795 8.2074 114.8341 58.5272 29.8438 177.1808 25 E 4.4875 8.7537 118.6953 56.1987 30.0123 175.0007 26 L 5.2216 7.3784 118.4620 52.6752 44.7195 176.2547 27 K 4.5465 8.8175 120.9974 55.3975 35.8944 174.9561 28 V 4.8891 8.5222 124.7032 61.0794 33.3649 174.8639 29 K 4.6208 8.8126 126.4038 54.6142 36.1975 175.5676 30 V 4.2897 8.7636 127.7036 62.8986 32.0165 176.4183 31 L 4.5586 8.6969 130.3353 53.0048 41.8937 175.4578 32 G 4.0755 8.4966 119.9556 46.0755 0.0000 174.0985 33 D 4.5115 9.0610 128.3638 53.9343 40.6428 175.6562 34 V 4.7188 7.3697 121.0486 61.0367 33.9014 174.6914 35 I 4.5098 8.6150 129.2709 61.2049 38.3275 174.5419 36 E 5.1252 9.2753 127.8534 54.7208 31.7812 175.1712 37 V 4.8526 8.7310 124.5245 61.3938 33.9765 173.7387 38 H 4.8569 9.2523 127.9523 54.1921 33.2132 172.6433 39 G 3.2345 7.0459 110.5689 44.1672 0.0000 171.4321 40 K 5.3858 8.2612 125.1480 55.5642 36.4226 174.8214 41 H 4.6367 8.7095 113.9638 54.7594 31.9446 173.9614 42 E 4.5115 9.1702 122.9289 55.5279 30.5067 176.0298 43 E 4.3533 8.6268 121.4812 56.7918 30.3543 175.9897 44 R 4.5880 8.2517 121.4899 55.6163 33.5268 174.0965 45 Q 4.8105 8.9929 124.3947 55.5395 29.9151 175.5417 46 D 4.1993 8.4311 117.8223 54.6951 41.4127 176.5307 47 E 4.4420 8.1766 123.6973 56.3526 27.7800 180.5647 48 H 4.3590 7.4118 115.9588 57.4110 30.3406 175.7883 49 G 4.0427 7.6901 109.9378 46.6780 0.0000 173.8063 50 F 5.4101 9.2796 123.6160 55.4612 42.2145 173.4820 51 I 4.8016 8.8944 122.0191 59.6245 41.5042 173.7963 52 S 5.1849 8.7811 122.9910 56.8756 65.9873 173.4301 53 R 4.8075 8.3096 118.8836 54.9051 34.5220 173.8387 54 E 5.3787 8.8077 122.5047 55.0295 33.2788 173.9847 55 F 5.0806 8.7773 118.5349 56.2240 41.8552 172.8179 56 H 5.0437 8.9465 120.2517 55.1125 32.3333 172.0590 57 R 4.6929 9.3434 127.0485 54.5251 32.7281 174.8179 58 K 5.0903 8.1475 123.2043 54.8736 35.7794 175.1190 59 Y 4.9262 9.0220 121.9170 56.2139 41.5483 175.0083 60 R 4.6956 8.5898 121.0055 55.5763 31.5976 175.9901 61 I 3.9288 7.8483 124.1916 59.3905 38.1547 174.3349 62 P 4.1216 0.0000 0.0000 62.6233 31.9394 176.9491 63 A 3.9784 8.7031 124.4151 55.1301 18.4829 178.4154 64 D 4.8068 7.7417 114.1102 53.4064 39.9551 177.0570 65 V 4.2949 7.3726 118.9762 61.7481 33.9484 174.1893 66 D 4.4604 8.7139 127.6844 53.6118 41.6520 175.0893 67 P 4.3956 0.0000 0.0000 65.4911 31.5286 177.9188 68 L 4.2355 8.1504 115.9323 56.1753 41.8135 177.0547 69 T 4.5628 7.7696 108.0571 61.3245 69.5676 174.5055 70 I 4.3142 7.3937 123.6301 61.6924 37.8348 175.4589 71 T 4.8472 9.6719 117.4336 59.8532 72.0218 172.9594 72 S 5.1781 8.2924 115.7875 57.1063 66.7475 173.0095 73 S 4.6232 8.5538 113.2903 57.2027 66.1320 172.7446 74 L 5.3351 8.5764 128.5380 53.3271 44.3410 175.7293 75 S 4.8046 8.7389 120.9753 56.8184 65.1391 175.5277 76 S 4.1455 8.7245 115.8232 61.3313 62.9216 174.5148 77 D 4.6457 8.0455 118.7045 53.3125 39.5254 176.7708 78 G 3.8429 8.3344 106.8528 46.2395 0.0000 173.2096 79 V 4.5299 7.5283 120.8743 61.6401 32.6884 174.8690 80 L 4.9269 8.9687 131.0700 54.8218 43.7785 175.4579 81 T 5.1892 8.7109 121.2666 61.8461 72.9439 173.0478 82 V 4.9247 8.5195 123.8368 61.4553 35.0864 174.0408 83 N 4.3668 8.4645 124.4579 52.6630 41.2209 172.5012 84 G 3.9226 6.9218 104.2863 46.0887 0.0000 172.0708 85 P 4.5946 0.0000 0.0000 62.5588 31.6369 175.8646 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 12 F 8.18 4.90 0.00 3.13 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 13 S 8.43 4.46 0.00 3.86 3.71 0.00 0.00 0.00 0.00 0.00 0.00 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 9.71 4.38 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 0.40 0.00 0.00 0.75 0.00 0.00 15 N 8.88 5.62 0.00 2.63 2.70 0.00 0.00 6.91 7.85 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 16 L 8.82 4.77 0.00 1.64 1.51 1.07 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 17 D 8.86 4.78 0.00 2.68 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.88 4.72 2.34 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 0.90 0.00 0.00 1.14 0.00 0.00 19 K 7.61 3.81 0.00 1.85 2.06 0.00 1.53 0.00 0.00 1.83 0.00 0.00 2.91 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.33 1.18 7.81 20 H 8.14 4.56 0.00 2.66 2.97 0.00 5.85 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 F 8.25 5.02 0.00 3.23 3.06 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 0.00 0.00 0.00 0.00 22 S 9.84 4.60 0.00 4.07 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 23 P 0.00 4.51 0.00 2.22 2.17 0.00 3.63 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.12 0.00 24 E 8.21 4.08 0.00 2.10 2.11 0.00 0.00 0.00 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 2.30 0.00 25 E 8.75 4.49 0.00 2.36 2.52 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 2.37 2.35 0.00 26 L 7.38 5.22 0.00 1.54 1.52 1.03 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 27 K 8.82 4.55 0.00 1.69 1.83 0.00 1.28 0.00 0.00 1.55 0.00 0.00 2.77 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.25 1.47 7.81 28 V 8.52 4.89 2.11 0.00 0.00 0.00 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 0.97 0.00 0.00 29 K 8.81 4.62 0.00 1.73 1.65 0.00 1.70 0.00 0.00 1.56 0.00 0.00 2.73 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.34 1.35 7.81 30 V 8.76 4.29 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.99 0.00 0.00 31 L 8.70 4.56 0.00 1.63 1.55 0.92 0.62 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 32 G 8.50 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 0.00 0.00 0.00 33 D 9.06 4.51 0.00 2.83 2.93 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 0.00 0.00 0.00 34 V 7.37 4.72 2.21 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 1.03 0.00 0.00 0.94 0.00 0.00 35 I 8.62 4.51 2.16 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.67 1.12 0.00 0.00 36 E 9.28 5.13 0.00 1.96 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 2.26 2.27 0.00 37 V 8.73 4.85 2.34 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 1.15 0.00 0.00 1.16 0.00 0.00 38 H 9.25 4.86 0.00 2.89 2.88 0.00 5.79 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 G 7.05 3.23 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 0.00 40 K 8.26 5.39 0.00 1.62 1.61 0.00 1.88 0.00 0.00 1.79 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.43 7.81 41 H 8.71 4.64 0.00 3.46 3.52 0.00 5.34 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 42 E 9.17 4.51 0.00 1.93 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 2.37 2.29 0.00 43 E 8.63 4.35 0.00 2.02 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 2.30 0.00 44 R 8.25 4.59 0.00 1.89 1.82 0.00 3.10 0.00 0.00 3.23 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.53 0.00 45 Q 8.99 4.81 0.00 1.77 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.71 0.00 0.00 0.00 0.00 0.00 2.17 2.16 0.00 46 D 8.43 4.20 0.00 2.65 2.61 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 0.00 0.00 0.00 0.00 47 E 8.18 4.44 0.00 2.07 2.26 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 2.07 1.83 0.00 48 H 7.41 4.36 0.00 3.34 3.36 0.00 5.71 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 G 7.69 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 0.00 0.00 0.00 50 F 9.28 5.41 0.00 2.91 3.06 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 0.00 0.00 0.00 0.00 51 I 8.89 4.80 1.89 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.36 1.05 0.00 0.00 52 S 8.78 5.18 0.00 3.93 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 53 R 8.31 4.81 0.00 1.56 1.97 0.00 2.77 0.00 0.00 3.08 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.41 0.00 54 E 8.81 5.38 0.00 1.95 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 2.16 2.37 0.00 55 F 8.78 5.08 0.00 3.09 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 56 H 8.95 5.04 0.00 3.09 3.20 0.00 5.89 0.00 0.00 0.00 0.00 6.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 R 9.34 4.69 0.00 2.04 1.92 0.00 2.95 0.00 0.00 2.75 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.99 0.00 58 K 8.15 5.09 0.00 1.76 1.58 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.33 1.01 7.81 59 Y 9.02 4.93 0.00 2.83 2.75 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 60 R 8.59 4.70 0.00 1.95 1.83 0.00 3.31 0.00 0.00 3.22 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.22 0.00 61 I 7.85 3.93 1.92 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 1.19 0.51 0.85 0.00 0.00 62 P 0.00 4.12 0.00 2.03 1.88 0.00 2.69 0.00 0.00 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.82 0.00 63 A 8.70 3.98 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 64 D 7.74 4.81 0.00 2.80 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 65 V 7.37 4.29 2.21 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 1.20 0.00 0.00 1.10 0.00 0.00 66 D 8.71 4.46 0.00 2.82 2.57 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 0.00 67 P 0.00 4.40 0.00 2.24 2.22 0.00 3.67 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 2.13 2.14 0.00 68 L 8.15 4.24 0.00 1.77 1.73 0.93 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 69 T 7.77 4.56 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 1.27 0.00 0.00 70 I 7.39 4.31 2.05 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.84 0.99 0.00 0.00 71 T 9.67 4.85 4.20 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 1.17 0.00 0.00 72 S 8.29 5.18 0.00 4.02 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 73 S 8.55 4.62 0.00 3.91 3.66 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 0.00 0.00 0.00 0.00 74 L 8.58 5.34 0.00 1.65 1.51 1.05 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 75 S 8.74 4.80 0.00 3.95 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 S 8.72 4.15 0.00 4.00 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 77 D 8.05 4.65 0.00 2.78 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 G 8.33 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 0.00 0.00 0.00 79 V 7.53 4.53 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 0.91 0.00 0.00 0.94 0.00 0.00 80 L 8.97 4.93 0.00 1.87 1.58 0.96 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 81 T 8.71 5.19 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 1.15 0.00 0.00 82 V 8.52 4.92 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 1.14 0.00 0.00 0.98 0.00 0.00 83 N 8.46 4.37 0.00 2.38 2.64 0.00 0.00 6.61 7.18 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 84 G 6.92 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 0.00 0.00 0.00 85 P 0.00 4.59 0.00 2.06 1.95 0.00 3.73 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 1.95 2.02 0.00