NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 V 4.0359 8.0549 120.3922 63.0394 33.4294 174.3299 6 T 4.2676 7.2486 113.7252 62.1810 72.1775 171.2377 7 K 4.1574 8.4872 121.6531 56.4620 33.5723 177.2783 8 C 4.4965 8.5657 121.4357 55.8879 42.9641 171.6578 9 N 4.6369 8.0664 124.7394 53.4611 39.1168 174.3712 10 I 4.1170 7.3161 114.2116 59.3840 39.2033 174.9802 11 T 4.6750 8.0856 116.6319 61.0804 70.6824 172.7589 12 C 5.0527 8.5443 120.0526 55.1934 42.3558 172.4933 13 S 4.5259 8.2546 114.7739 58.7452 64.7697 173.4622 14 K 4.5006 7.7204 120.1294 55.4402 33.4793 176.1136 15 M 4.8082 8.2964 122.3262 54.1410 33.9230 175.6975 16 T 4.3649 8.7857 117.8913 61.8312 68.2813 174.6324 17 S 4.5396 8.6044 123.0890 57.1332 64.5167 173.3272 18 K 2.0000 7.6779 120.2321 55.8916 31.9852 175.3649 19 I 4.1606 6.0012 124.8154 58.2170 40.0360 173.7444 20 P 4.1441 0.0000 0.0000 63.0667 31.7561 177.9089 21 V 3.8887 8.4850 116.0983 64.1484 31.7067 178.0941 22 A 4.1421 7.8621 121.1982 54.2085 18.5158 178.0183 23 L 4.2889 8.3671 115.7288 55.6862 42.2596 176.4768 24 L 5.0303 7.5748 119.7847 53.7352 42.4841 176.3070 25 I 4.6357 8.3595 115.3221 60.8975 39.4083 174.5457 26 H 4.8498 8.0758 120.8050 56.0197 33.0018 171.5813 27 Y 5.9821 8.1104 119.1898 56.2194 41.0502 173.4669 28 Q 4.4746 8.6118 116.7866 55.3730 32.0077 172.9115 29 Q 5.1795 8.4156 118.1560 54.3606 31.4790 175.2339 30 N 4.7382 8.6353 118.2746 52.5813 38.9875 174.5575 31 Q 4.2479 8.5780 116.4906 55.4478 29.9857 177.0292 32 A 3.9801 8.6578 122.6716 55.6488 18.1352 180.2020 33 S 4.1154 8.1999 112.1603 62.2368 62.8719 177.3659 34 C 4.4760 8.0733 118.3337 56.8007 40.2661 173.8712 35 G 3.9030 8.8007 104.8270 43.2310 0.0000 177.2369 36 K 3.7639 8.9181 120.9328 56.5227 32.2471 175.9169 37 R 4.2088 8.5033 123.1872 56.0798 30.8562 175.2372 38 A 4.8012 9.1168 126.3376 50.1889 22.4722 174.5437 39 I 4.6674 8.7184 123.1233 60.0249 39.5268 175.0017 40 I 4.8268 8.8922 128.9564 60.0272 38.4360 174.7364 41 L 5.1041 9.5316 128.9769 53.7006 43.5971 175.5406 42 E 5.2821 9.4870 124.6698 54.7866 32.3022 175.8066 43 T 4.8445 8.7102 117.5724 60.4230 71.1486 175.6226 44 R 3.9680 8.8940 121.9155 59.6850 29.9569 177.3648 45 Q 4.1894 8.0257 113.7359 56.7626 28.9284 176.1233 46 H 4.3720 8.6028 114.8001 56.0311 26.9039 174.7701 47 R 4.0514 7.6325 120.4127 56.3288 31.0685 175.1602 48 L 5.0965 8.0778 125.3611 53.4603 43.2935 175.8853 49 F 4.9719 9.3547 121.7645 55.7822 43.5187 173.4871 50 C 5.1044 9.0089 119.4099 56.4631 40.4570 172.5297 51 A 5.1453 9.7584 126.4558 49.8916 22.9386 174.5054 52 D 4.7247 8.4277 119.4847 52.3869 41.3349 175.7101 53 P 4.1164 0.0000 0.0000 64.9962 31.5175 177.8010 54 K 4.0283 7.9597 118.1253 58.4910 32.3600 177.4724 55 E 4.2384 7.9701 120.3229 55.2559 30.9185 176.8247 56 Q 3.9399 8.8227 124.9992 59.3090 28.9911 178.9614 57 W 4.2581 8.2114 116.9715 59.6434 28.0965 178.3276 58 V 2.7484 6.5488 118.4574 65.1334 30.8880 177.9311 59 K 3.7417 7.7427 118.2529 59.5285 31.8247 178.9163 60 D 4.3250 8.6743 119.1073 57.3585 40.7873 178.7743 61 A 4.0007 8.2416 121.4264 55.4962 18.4142 179.6150 62 M 3.4779 8.2069 117.4983 58.3508 31.8971 179.0143 63 Q 3.9783 8.1131 118.2496 59.0633 28.7962 178.0646 64 H 3.9943 8.4241 119.4301 59.4421 29.8707 177.0806 65 L 4.0747 8.0419 120.3458 58.1787 41.5211 179.4177 66 D 4.4669 8.7900 118.9920 57.4170 40.6479 179.1451 67 R 3.9294 8.6398 119.0603 59.1593 29.6372 178.7045 68 Q 3.9636 8.3398 117.8666 59.3253 28.5927 179.1431 69 A 4.0158 8.0435 120.0936 55.0338 18.6096 179.2778 70 A 4.0551 8.1882 119.2286 55.3413 18.5719 179.4745 71 A 3.9291 8.1699 119.3981 55.6051 18.1578 179.8757 72 L 4.0731 7.5338 115.9083 57.6541 41.7133 179.3949 73 T 4.0759 7.9671 109.3546 63.3686 68.7335 174.4988 74 R 4.2009 7.6733 122.4766 56.1838 29.5697 175.2134 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 5 V 8.05 4.04 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 0.99 0.00 0.00 0.93 0.00 0.00 6 T 7.25 4.27 4.32 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 1.21 0.00 0.00 7 K 8.49 4.16 0.00 1.74 1.74 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.74 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.37 7.81 8 C 8.57 4.50 0.00 2.93 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 9 N 8.07 4.64 0.00 2.83 2.78 0.00 0.00 6.30 7.81 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 10 I 7.32 4.12 1.87 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 1.30 0.50 0.91 0.00 0.00 11 T 8.09 4.67 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 1.22 0.00 0.00 12 C 8.54 5.05 0.00 2.98 2.97 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 13 S 8.25 4.53 0.00 3.80 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.72 4.50 0.00 1.79 1.76 0.00 1.70 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.41 1.53 7.81 15 M 8.30 4.81 0.00 1.97 2.05 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.50 0.00 16 T 8.79 4.36 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 17 S 8.60 4.54 0.00 3.73 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 18 K 7.68 2.00 0.00 0.79 1.14 0.00 1.45 0.00 0.00 1.40 0.00 0.00 2.95 0.00 0.00 2.88 0.00 0.00 0.00 0.00 0.83 0.49 7.81 19 I 6.00 4.16 1.80 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.61 0.78 0.00 0.00 20 P 0.00 4.14 0.00 2.11 1.94 0.00 3.45 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.01 0.00 21 V 8.49 3.89 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 0.76 0.00 0.00 0.85 0.00 0.00 22 A 7.86 4.14 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 23 L 8.37 4.29 0.00 1.79 1.74 0.87 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 24 L 7.57 5.03 0.00 1.82 1.69 1.09 0.93 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 25 I 8.36 4.64 1.90 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.68 0.94 0.00 0.00 26 H 8.08 4.85 0.00 3.25 3.14 0.00 5.86 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 Y 8.11 5.98 0.00 2.93 2.81 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 28 Q 8.61 4.47 0.00 2.03 2.11 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 2.34 2.36 0.00 29 Q 8.42 5.18 0.00 2.09 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 7.00 0.00 0.00 0.00 0.00 0.00 2.26 2.34 0.00 30 N 8.64 4.74 0.00 2.74 2.93 0.00 0.00 6.98 7.19 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 31 Q 8.58 4.25 0.00 2.11 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.91 0.00 0.00 0.00 0.00 0.00 2.44 2.43 0.00 32 A 8.66 3.98 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 33 S 8.20 4.12 0.00 3.85 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 34 C 8.07 4.48 0.00 3.05 3.15 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 35 G 8.80 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 0.00 0.00 0.00 36 K 8.92 3.76 0.00 1.75 1.80 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.81 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.46 7.81 37 R 8.50 4.21 0.00 1.76 1.82 0.00 3.15 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.63 0.00 38 A 9.12 4.80 1.22 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 0.00 0.00 0.00 39 I 8.72 4.67 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 1.13 0.99 0.89 0.00 0.00 40 I 8.89 4.83 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 1.27 1.29 0.96 0.00 0.00 41 L 9.53 5.10 0.00 1.82 1.76 1.11 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 42 E 9.49 5.28 0.00 2.04 1.85 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 2.19 2.23 0.00 43 T 8.71 4.84 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 44 R 8.89 3.97 0.00 1.79 2.05 0.00 3.46 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.79 0.00 45 Q 8.03 4.19 0.00 2.14 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.06 0.00 0.00 0.00 0.00 0.00 2.41 2.48 0.00 46 H 8.60 4.37 0.00 3.28 3.49 0.00 5.66 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 R 7.63 4.05 0.00 1.95 1.87 0.00 3.00 0.00 0.00 2.90 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.87 0.00 48 L 8.08 5.10 0.00 1.45 1.53 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 49 F 9.35 4.97 0.00 2.97 2.97 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 50 C 9.01 5.10 0.00 2.99 3.09 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 51 A 9.76 5.15 1.03 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 0.00 0.00 52 D 8.43 4.72 0.00 2.68 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 0.00 0.00 0.00 53 P 0.00 4.12 0.00 2.13 2.07 0.00 3.78 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 1.93 2.03 0.00 54 K 7.96 4.03 0.00 1.85 1.89 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.44 1.49 7.81 55 E 7.97 4.24 0.00 1.97 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 0.00 2.49 2.34 0.00 56 Q 8.82 3.94 0.00 2.17 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.02 6.90 0.00 0.00 0.00 0.00 0.00 2.45 2.69 0.00 57 W 8.21 4.26 0.00 3.55 3.27 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 58 V 6.55 2.75 1.68 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 0.51 0.00 0.00 -0.92 0.00 0.00 59 K 7.74 3.74 0.00 1.92 1.76 0.00 1.83 0.00 0.00 1.59 0.00 0.00 2.86 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.59 7.81 60 D 8.67 4.32 0.00 2.85 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 61 A 8.24 4.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 M 8.21 3.48 0.00 1.27 1.74 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 0.95 0.00 63 Q 8.11 3.98 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.75 0.00 0.00 0.00 0.00 0.00 2.33 2.48 0.00 64 H 8.42 3.99 0.00 3.37 3.49 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 65 L 8.04 4.07 0.00 2.21 1.92 1.06 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 66 D 8.79 4.47 0.00 2.74 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.64 3.93 0.00 1.96 1.95 0.00 3.13 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.84 0.00 68 Q 8.34 3.96 0.00 2.30 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.65 0.00 69 A 8.04 4.02 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 70 A 8.19 4.06 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 A 8.17 3.93 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 L 7.53 4.07 0.00 1.85 1.76 0.97 0.81 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 73 T 7.97 4.08 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 74 R 7.67 4.20 0.00 1.91 1.89 0.00 3.10 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 1.68 1.51 0.00