NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 T 4.2772 8.1749 115.2435 61.5317 69.1265 173.5755 5 R 4.5638 7.5002 117.1724 52.5092 33.4344 173.1515 6 P 4.3500 0.0000 0.0000 62.8124 32.7372 176.2824 7 D 4.5004 8.5395 121.2552 54.8291 41.3362 175.6515 8 Y 4.7334 8.3855 122.1724 56.4228 40.8135 174.7909 9 T 4.3922 7.7680 114.9784 60.4435 70.2522 173.2778 10 S 4.0437 6.4028 113.8486 57.6512 64.9202 176.0583 11 F 4.5731 8.1706 120.3299 59.7684 38.9412 175.5285 12 N 5.3151 8.1204 115.9195 51.4869 41.6152 174.4176 13 T 4.3144 8.5694 111.1582 60.4189 71.9518 176.1999 14 V 3.7354 7.8571 120.7043 66.3424 31.4670 177.8107 15 D 4.3561 8.1270 118.1731 57.5331 40.7395 178.5053 16 E 4.0163 8.3890 119.0352 58.9134 29.4760 179.3277 17 W 4.3009 8.3593 128.6059 60.4685 30.8031 178.0510 18 L 2.9191 7.9507 119.1055 57.4836 40.4542 179.1313 19 E 3.8015 8.2978 119.0787 59.1755 29.2983 178.6724 20 A 4.0800 7.8421 120.1832 54.4958 18.4570 178.6253 21 I 4.1788 7.1001 108.6758 60.2435 38.0518 175.9082 22 K 3.8379 7.5344 116.9993 58.8095 29.7720 176.5607 23 M 4.6438 7.9484 117.1556 55.1284 32.9188 177.9139 24 G 3.6256 8.2169 110.4145 46.9158 0.0000 175.7163 25 Q 3.9750 7.7695 118.2536 58.4540 28.7052 176.9392 26 Y 4.7225 7.7064 117.9177 57.6508 38.2184 177.0981 27 K 3.8793 7.8194 121.8262 59.8607 32.2659 178.6573 28 E 4.0314 8.1953 118.6780 59.2538 29.5063 178.6531 29 S 4.2563 8.2838 114.8135 61.8133 62.9574 176.5776 30 F 4.1564 8.9632 120.3568 60.4619 38.6128 177.6129 31 A 4.0781 8.3008 120.3129 55.5303 18.0933 179.2422 32 N 3.9253 8.1738 113.2731 56.3243 38.7104 176.4730 33 A 4.4508 7.7530 119.2876 51.7188 19.0951 178.0469 34 G 3.6738 8.7604 107.0207 45.7414 0.0000 175.3047 35 F 4.4534 7.9441 120.6315 56.1443 37.1947 175.8061 36 T 4.5052 7.6586 109.1524 61.5229 70.2918 176.0127 37 S 4.5139 7.4943 116.8518 55.8934 67.6408 174.6494 38 F 4.3846 8.0440 121.0324 60.4214 38.3876 177.4002 39 D 4.3169 8.0388 116.9287 57.6164 41.2595 178.2828 40 V 3.9114 7.6910 112.3052 64.0075 31.5570 178.8073 41 V 3.8110 8.1600 118.5823 65.9120 31.1997 178.1134 42 S 4.1103 8.5929 113.1112 60.6000 62.7921 175.3790 43 Q 4.4054 7.5398 119.6090 55.0948 29.3752 175.6890 44 M 4.3231 7.6939 121.1118 55.6228 32.8353 175.4892 45 M 4.7572 9.1496 121.9885 53.2299 35.4569 176.3210 46 M 4.0132 8.5381 117.6795 59.1115 32.1423 177.9348 47 E 3.9364 8.0818 117.2888 59.3936 29.7722 178.7962 48 D 4.2977 7.9728 119.7147 57.0889 40.7812 178.7180 49 I 3.3969 7.4327 119.8772 64.1325 37.2080 178.2369 50 L 3.9017 7.9973 119.9947 57.8913 41.2503 179.6434 51 R 3.9093 7.6759 117.3858 59.3130 30.0505 178.4587 52 V 3.7823 7.4330 117.5357 64.4047 31.4263 176.4430 53 G 4.0803 7.2668 106.6483 45.4082 0.0000 174.1560 54 V 3.8533 7.7712 120.9817 61.6362 30.2703 175.4232 55 T 4.3735 8.2133 117.0248 62.0029 70.3235 175.9731 56 L 4.1650 7.7674 123.3484 54.1007 43.2031 177.4098 57 A 4.3762 8.1347 126.9781 54.7413 18.4376 180.0933 58 G 3.5685 8.0116 103.7127 48.3188 0.0000 175.5196 59 H 4.4655 8.0946 117.9968 58.6213 28.5352 177.7572 60 Q 3.9820 8.2167 120.1478 58.6533 28.5179 178.5881 61 K 4.0333 8.2948 120.9322 59.1779 32.3202 178.8445 62 K 3.9595 8.0574 119.9139 59.6315 32.1790 178.9193 63 I 3.9084 7.9433 120.0626 64.5371 37.1047 178.3928 64 L 4.0543 8.3747 120.2065 57.8152 41.3625 179.4659 65 N 4.3560 8.3010 116.3582 56.5491 38.4789 177.6311 66 S 4.1956 8.1223 116.2889 61.7336 62.9911 176.8277 67 I 3.5870 8.0331 122.5448 64.4482 36.8499 178.3054 68 Q 3.9934 8.1612 120.3210 58.8370 28.8039 178.3704 69 V 3.5938 7.7000 119.6971 65.9142 31.4745 177.7783 70 M 3.8297 8.1545 118.8443 58.5348 31.7398 179.0224 71 R 3.8399 8.0098 117.7437 59.1003 30.1513 178.9486 72 A 3.9779 8.0163 120.5602 55.2162 18.4116 179.7022 73 Q 3.8867 8.1502 116.4944 59.4706 28.8312 178.9580 74 M 4.0472 8.2023 119.8385 58.5679 31.7403 178.6653 75 N 4.4184 8.3087 116.0837 56.0849 39.0326 177.2286 76 Q 4.0965 8.2912 119.9222 58.9836 28.7740 178.5695 77 I 3.6933 7.6659 120.3576 64.9152 37.0745 178.5266 78 Q 3.8289 7.9022 117.2115 58.8262 28.6002 178.5756 79 S 4.3281 8.0844 112.3977 60.1764 63.2185 174.4045 80 V 3.6856 8.1274 128.4264 62.4773 31.1132 175.0710 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 4 T 8.17 4.28 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 5 R 7.50 4.56 0.00 1.87 1.79 0.00 3.43 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.64 0.00 6 P 0.00 4.35 0.00 2.07 2.03 0.00 3.69 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 2.04 2.13 0.00 7 D 8.54 4.50 0.00 2.67 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 8 Y 8.39 4.73 0.00 2.76 2.82 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 T 7.77 4.39 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 1.13 0.00 0.00 10 S 6.40 4.04 0.00 3.95 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 F 8.17 4.57 0.00 3.13 3.19 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 12 N 8.12 5.32 0.00 3.00 2.92 0.00 0.00 6.85 7.54 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 13 T 8.57 4.31 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 1.23 0.00 0.00 14 V 7.86 3.74 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 1.43 0.00 0.00 0.72 0.00 0.00 15 D 8.13 4.36 0.00 2.75 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 16 E 8.39 4.02 0.00 2.31 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 2.39 2.38 0.00 17 W 8.36 4.30 0.00 3.61 3.68 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.95 2.92 0.00 1.56 1.44 0.33 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.30 3.80 0.00 2.22 1.92 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 2.29 2.33 0.00 20 A 7.84 4.08 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.10 4.18 1.80 0.00 0.00 0.60 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 0.36 0.95 0.00 0.00 22 K 7.53 3.84 0.00 1.91 1.91 0.00 1.65 0.00 0.00 1.67 0.00 0.00 2.97 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.31 1.51 7.81 23 M 7.95 4.64 0.00 1.96 1.64 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.70 0.00 24 G 8.22 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.77 3.97 0.00 1.74 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.93 0.00 0.00 0.00 0.00 0.00 1.99 1.60 0.00 26 Y 7.71 4.72 0.00 3.03 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 27 K 7.82 3.88 0.00 1.81 1.90 0.00 2.00 0.00 0.00 1.68 0.00 0.00 2.87 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.39 1.59 7.81 28 E 8.20 4.03 0.00 2.07 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 2.58 2.44 0.00 29 S 8.28 4.26 0.00 4.38 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 0.00 30 F 8.96 4.16 0.00 3.46 3.34 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 31 A 8.30 4.08 1.47 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 0.00 0.00 32 N 8.17 3.93 0.00 2.85 2.96 0.00 0.00 7.08 6.95 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 33 A 7.75 4.45 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 0.00 0.00 0.00 0.00 0.00 34 G 8.76 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 35 F 7.94 4.45 0.00 3.32 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 36 T 7.66 4.51 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 1.20 0.00 0.00 37 S 7.49 4.51 0.00 3.88 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 38 F 8.04 4.38 0.00 3.02 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 39 D 8.04 4.32 0.00 2.63 2.69 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 40 V 7.69 3.91 2.14 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 0.94 0.00 0.00 1.07 0.00 0.00 41 V 8.16 3.81 2.14 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 0.99 0.00 0.00 1.35 0.00 0.00 42 S 8.59 4.11 0.00 3.96 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 43 Q 7.54 4.41 0.00 2.18 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.88 0.00 0.00 0.00 0.00 0.00 2.34 2.40 0.00 44 M 7.69 4.32 0.00 1.77 1.98 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.86 1.97 0.00 45 M 9.15 4.76 0.00 1.94 1.95 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 46 M 8.54 4.01 0.00 2.10 2.04 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.65 0.00 47 E 8.08 3.94 0.00 2.22 2.18 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 2.34 2.39 0.00 48 D 7.97 4.30 0.00 2.58 2.44 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.43 3.40 1.92 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.42 0.81 0.00 0.00 50 L 8.00 3.90 0.00 1.87 1.69 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 51 R 7.68 3.91 0.00 1.81 2.09 0.00 3.31 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.65 0.00 52 V 7.43 3.78 1.88 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 0.61 0.00 0.00 0.55 0.00 0.00 53 G 7.27 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 54 V 7.77 3.85 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 0.59 0.00 0.00 0.23 0.00 0.00 55 T 8.21 4.37 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 1.23 0.00 0.00 56 L 7.77 4.17 0.00 1.59 1.50 0.83 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 57 A 8.13 4.38 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 58 G 8.01 3.57 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 0.00 0.00 0.00 59 H 8.09 4.47 0.00 3.35 3.40 0.00 5.64 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Q 8.22 3.98 0.00 2.23 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.50 0.00 61 K 8.29 4.03 0.00 1.88 1.98 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.90 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.46 7.81 62 K 8.06 3.96 0.00 2.11 1.94 0.00 1.60 0.00 0.00 1.66 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.55 7.81 63 I 7.94 3.91 1.93 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.58 1.24 0.00 0.00 64 L 8.37 4.05 0.00 1.78 1.74 0.92 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 65 N 8.30 4.36 0.00 3.10 2.90 0.00 0.00 6.98 7.13 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 66 S 8.12 4.20 0.00 4.46 4.10 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 0.00 0.00 0.00 0.00 67 I 8.03 3.59 2.05 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.16 0.93 0.00 0.00 68 Q 8.16 3.99 0.00 2.13 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.82 0.00 0.00 0.00 0.00 0.00 2.34 2.35 0.00 69 V 7.70 3.59 2.16 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 0.91 0.00 0.00 0.98 0.00 0.00 70 M 8.15 3.83 0.00 1.85 2.01 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.00 0.00 71 R 8.01 3.84 0.00 1.97 1.95 0.00 3.16 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.76 0.00 72 A 8.02 3.98 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 73 Q 8.15 3.89 0.00 2.18 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.74 0.00 0.00 0.00 0.00 0.00 2.33 2.54 0.00 74 M 8.20 4.05 0.00 2.01 2.18 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.54 0.00 75 N 8.31 4.42 0.00 2.82 2.87 0.00 0.00 7.08 7.24 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 76 Q 8.29 4.10 0.00 2.31 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.58 0.00 77 I 7.67 3.69 1.99 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 1.53 1.03 0.91 0.00 0.00 78 Q 7.90 3.83 0.00 2.17 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.95 0.00 0.00 0.00 0.00 0.00 2.39 2.52 0.00 79 S 8.08 4.33 0.00 4.05 4.09 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 0.00 0.00 0.00 0.00 80 V 8.13 3.69 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 0.73 0.00 0.00 0.96 0.00 0.00