NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3979 8.3349 115.2885 58.1031 64.4268 173.7105 3 K 4.0818 7.7700 119.5756 55.8105 33.5415 174.8197 4 G 4.2490 8.8824 117.6984 46.1349 0.0000 173.6268 5 H 4.9123 8.5409 118.2014 55.7683 28.9780 177.1121 6 S 4.3685 8.2155 115.7196 60.3128 63.4955 174.7898 7 L 4.4494 7.8899 121.5545 56.8750 43.0301 177.4445 8 Q 3.9320 8.0077 118.8846 59.4086 28.9043 178.0172 9 D 4.3941 8.5683 119.9494 57.0244 40.8829 176.9099 10 P 4.2755 0.0000 0.0000 65.7498 31.4195 177.8200 11 Y 4.0089 8.0295 118.1137 61.0195 38.7994 178.4380 12 L 3.7998 8.0497 119.7371 57.4667 41.5035 179.0213 13 N 4.5544 8.6098 117.6146 56.9757 38.8898 177.1596 14 T 3.8320 8.0908 117.4962 66.6541 68.4384 176.7269 15 L 3.9676 7.6499 120.8476 57.5475 41.4470 179.7721 16 R 4.1002 7.7009 119.8518 58.7620 29.9125 178.5511 17 K 3.9225 8.1042 117.1642 59.6923 32.2956 179.0082 18 E 4.0786 8.5737 116.2743 56.7378 29.4439 177.1181 19 R 3.8012 7.5259 116.5506 56.7653 28.5110 176.4471 20 V 3.7846 7.2928 116.9794 62.1487 32.3934 174.0082 21 P 4.6187 0.0000 0.0000 63.0392 32.2521 175.7169 22 V 4.9450 8.8440 116.7275 59.6340 36.3488 174.5293 23 S 4.9525 9.0328 118.7434 56.9523 65.5569 173.2675 24 I 4.8010 8.7806 126.5500 59.9828 39.0066 174.3009 25 Y 4.8223 8.9319 126.2248 56.6557 39.3463 175.9384 26 L 4.8304 9.0475 125.1334 54.1361 43.0340 178.7565 27 V 3.7187 8.9704 114.5106 63.6273 31.4981 177.1521 28 N 4.6321 8.0040 115.7324 52.5056 37.8300 174.8002 29 G 4.2017 8.3601 108.0111 46.1157 0.0000 174.9459 30 I 3.7979 8.0680 120.6743 61.2343 37.6481 174.4404 31 K 4.6237 8.3555 125.4001 54.7530 33.6909 175.2290 32 L 4.8085 8.8224 127.0336 53.2301 44.4731 175.4512 33 Q 4.8747 9.5743 119.3949 53.6780 32.6535 176.7336 34 G 3.8483 6.7829 107.2777 46.0309 0.0000 171.1779 35 Q 4.8146 8.1650 120.2997 54.0350 32.5519 175.6896 36 I 4.3326 8.2687 123.5076 61.0105 36.9489 175.9937 37 E 4.1043 8.9592 129.8513 58.8596 30.3170 176.0846 38 S 4.8264 7.8002 112.0476 57.6415 66.3486 172.7543 39 F 5.1613 7.9043 115.1085 55.9866 39.8305 173.0181 40 D 4.8077 8.7257 121.7992 51.6884 42.1059 174.6944 41 Q 3.9198 8.7538 118.5361 58.9307 29.1619 177.4393 42 F 4.9585 8.7598 115.5336 57.9139 41.7837 176.1750 43 V 4.9998 9.1717 110.6538 59.3957 35.9159 174.8589 44 I 4.8328 8.8450 122.1241 59.5220 40.7474 174.7502 45 L 4.7441 8.8567 129.7452 54.1103 43.2511 174.8020 46 L 5.0301 8.7927 129.9321 53.3221 44.1321 174.7887 47 K 4.7455 9.3720 128.9646 54.1709 33.6683 174.1080 48 N 5.1551 8.9703 126.7524 53.5507 38.6115 174.9243 49 T 3.9429 9.1754 108.0859 64.4262 67.3759 173.5658 50 V 4.4674 7.4891 112.7842 59.1101 34.8707 174.1872 51 S 5.1713 8.4490 116.4161 57.5383 63.9190 173.4468 52 Q 4.7249 9.1419 123.5083 54.2921 31.4711 174.1144 53 M 4.6369 8.5647 121.6860 54.7359 33.5488 175.0114 54 V 4.4199 8.8597 126.6136 61.2419 34.2216 174.2133 55 Y 4.5054 8.6453 125.8159 57.1336 38.6446 176.4982 56 K 3.8840 9.2223 125.3997 59.5410 32.3699 179.0375 57 A 4.0213 8.3001 119.7699 54.1633 18.6160 177.4914 58 A 4.5966 8.3483 118.0598 51.8621 19.7038 176.2222 59 I 4.6098 7.7284 118.4536 60.2617 38.5710 175.7699 60 S 4.5476 9.0876 120.9028 60.6957 63.9383 174.3938 61 T 4.6963 7.7658 113.9628 60.0166 71.0112 172.0705 62 V 4.7483 8.4597 126.6507 61.2472 33.7305 174.8906 63 V 4.4363 8.9625 129.1759 60.3955 33.4216 173.2265 64 P 4.6777 0.0000 0.0000 62.7114 31.5176 177.2053 65 S 4.4996 8.8054 118.8242 61.0715 63.2814 175.1005 66 R 4.6823 7.7012 113.4347 53.2375 32.2922 172.7462 67 P 4.2699 0.0000 0.0000 63.5162 31.8590 176.1340 68 V 4.5740 8.1446 113.9162 59.3697 35.4098 175.0670 69 R 4.7157 8.3713 117.7867 54.3365 31.8455 175.0545 70 L 4.7376 8.1266 119.5914 52.2540 44.0178 174.8753 71 P 4.4311 0.0000 0.0000 63.0326 31.2115 176.4865 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 2 S 8.33 4.40 0.00 3.84 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 3 K 7.77 4.08 0.00 1.86 1.73 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.49 7.81 4 G 8.88 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 0.00 0.00 0.00 0.00 5 H 8.54 4.91 0.00 3.50 3.38 0.00 5.63 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 S 8.22 4.37 0.00 3.98 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 7 L 7.89 4.45 0.00 1.74 1.63 0.90 0.55 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 8 Q 8.01 3.93 0.00 2.11 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.68 0.00 0.00 0.00 0.00 0.00 2.28 2.37 0.00 9 D 8.57 4.39 0.00 2.89 2.84 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 10 P 0.00 4.28 0.00 2.21 2.14 0.00 3.78 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.19 0.00 11 Y 8.03 4.01 0.00 3.12 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 12 L 8.05 3.80 0.00 0.84 0.76 0.41 0.34 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 13 N 8.61 4.55 0.00 3.12 3.02 0.00 0.00 7.16 7.25 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 14 T 8.09 3.83 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 1.11 0.00 0.00 15 L 7.65 3.97 0.00 1.54 1.59 0.70 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.70 4.10 0.00 2.10 2.20 0.00 3.31 0.00 0.00 3.42 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.83 0.00 17 K 8.10 3.92 0.00 1.93 1.85 0.00 1.78 0.00 0.00 2.06 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.50 7.81 18 E 8.57 4.08 0.00 1.83 1.97 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 2.54 2.43 0.00 19 R 7.53 3.80 0.00 1.89 1.97 0.00 3.16 0.00 0.00 3.14 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.72 0.00 20 V 7.29 3.78 2.02 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 0.70 0.00 0.00 0.87 0.00 0.00 21 P 0.00 4.62 0.00 2.11 1.95 0.00 3.57 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.11 0.00 22 V 8.84 4.94 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 1.04 0.00 0.00 0.98 0.00 0.00 23 S 9.03 4.95 0.00 3.79 3.49 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 0.00 0.00 0.00 0.00 24 I 8.78 4.80 1.83 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 1.25 0.87 0.93 0.00 0.00 25 Y 8.93 4.82 0.00 2.96 2.92 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 26 L 9.05 4.83 0.00 1.78 1.70 0.94 0.78 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 27 V 8.97 3.72 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 0.74 0.00 0.00 0.96 0.00 0.00 28 N 8.00 4.63 0.00 2.82 2.94 0.00 0.00 6.32 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 G 8.36 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 0.00 0.00 0.00 0.00 30 I 8.07 3.80 1.97 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.65 0.89 0.00 0.00 31 K 8.36 4.62 0.00 0.85 1.44 0.00 1.48 0.00 0.00 0.84 0.00 0.00 2.83 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.08 0.92 7.81 32 L 8.82 4.81 0.00 1.52 1.49 0.92 0.93 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 33 Q 9.57 4.87 0.00 1.83 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 7.13 0.00 0.00 0.00 0.00 0.00 2.16 2.24 0.00 34 G 6.78 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 35 Q 8.16 4.81 0.00 1.95 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.94 0.00 0.00 0.00 0.00 0.00 2.24 2.28 0.00 36 I 8.27 4.33 1.87 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 1.23 1.08 1.03 0.00 0.00 37 E 8.96 4.10 0.00 2.01 1.97 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 2.32 2.26 0.00 38 S 7.80 4.83 0.00 3.88 3.64 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 39 F 7.90 5.16 0.00 3.22 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 40 D 8.73 4.81 0.00 2.69 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 41 Q 8.75 3.92 0.00 1.80 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.93 6.89 0.00 0.00 0.00 0.00 0.00 1.33 2.13 0.00 42 F 8.76 4.96 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 43 V 9.17 5.00 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 0.19 0.00 0.00 0.98 0.00 0.00 44 I 8.85 4.83 1.89 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 1.16 0.82 0.94 0.00 0.00 45 L 8.86 4.74 0.00 1.76 1.76 0.97 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 46 L 8.79 5.03 0.00 1.79 1.50 0.89 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 47 K 9.37 4.75 0.00 1.83 1.77 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.37 1.37 7.81 48 N 8.97 5.16 0.00 2.71 1.72 0.00 0.00 7.21 7.33 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 49 T 9.18 3.94 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 50 V 7.49 4.47 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 0.79 0.00 0.00 0.93 0.00 0.00 51 S 8.45 5.17 0.00 3.86 3.87 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 52 Q 9.14 4.72 0.00 2.08 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.94 0.00 0.00 0.00 0.00 0.00 2.39 2.26 0.00 53 M 8.56 4.64 0.00 1.97 1.95 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.21 0.00 54 V 8.86 4.42 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 0.96 0.00 0.00 0.97 0.00 0.00 55 Y 8.65 4.51 0.00 3.11 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 56 K 9.22 3.88 0.00 1.95 1.93 0.00 1.86 0.00 0.00 1.64 0.00 0.00 2.86 0.00 0.00 3.35 0.00 0.00 0.00 0.00 1.49 1.60 7.81 57 A 8.30 4.02 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 A 8.35 4.60 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 59 I 7.73 4.61 2.01 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 1.40 0.85 0.99 0.00 0.00 60 S 9.09 4.55 0.00 3.86 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 61 T 7.77 4.70 4.23 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 1.20 0.00 0.00 62 V 8.46 4.75 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 0.93 0.00 0.00 0.98 0.00 0.00 63 V 8.96 4.44 2.30 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 1.02 0.00 0.00 1.09 0.00 0.00 64 P 0.00 4.68 0.00 2.11 1.94 0.00 3.83 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.15 0.00 65 S 8.81 4.50 0.00 3.78 3.93 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 66 R 7.70 4.68 0.00 1.83 1.84 0.00 3.11 0.00 0.00 3.22 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.69 0.00 67 P 0.00 4.27 0.00 2.06 2.08 0.00 3.62 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 2.05 2.16 0.00 68 V 8.14 4.57 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 0.73 0.00 0.00 0.81 0.00 0.00 69 R 8.37 4.72 0.00 1.88 1.88 0.00 3.16 0.00 0.00 3.22 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.55 0.00 70 L 8.13 4.74 0.00 1.67 1.65 1.08 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 71 P 0.00 4.43 0.00 2.05 1.98 0.00 3.73 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.09 0.00