NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.7230 8.2048 119.7225 55.0593 32.9174 175.9329 2 K 3.9420 7.2485 119.0242 57.6267 33.0637 177.1430 3 A 4.0749 8.0783 123.8994 55.0409 20.2864 179.3200 4 K 3.7913 8.2684 116.2704 59.8490 32.3732 177.4265 5 E 4.0727 8.0356 116.9201 59.2592 29.6928 177.5443 6 L 4.2507 7.8887 118.2029 55.7369 42.2027 178.8781 7 R 4.1057 8.6019 117.6181 57.3903 29.0146 178.0580 8 E 3.9797 8.1824 116.4554 56.9130 29.9611 175.6464 9 K 3.8418 7.6956 122.7810 55.5386 32.0662 176.3825 10 S 3.9900 8.4898 115.6880 62.2330 62.7464 177.1411 11 V 3.4249 7.4946 121.1664 65.4535 31.9168 177.2258 12 E 4.0339 8.2238 117.6456 59.3617 29.5224 178.9538 13 E 4.0320 8.0846 119.0170 59.1169 29.4838 179.6239 14 L 4.0732 8.3252 117.3106 57.0484 41.7637 178.3032 15 N 4.8236 8.4893 116.4083 54.3288 38.5997 176.6650 16 T 3.8547 7.5975 117.9329 66.4944 68.5805 175.7797 17 E 3.9262 8.1431 118.8244 59.7414 29.3275 178.6825 18 L 3.8857 8.0126 120.4492 58.1096 41.7021 178.5601 19 L 3.9471 7.6362 118.4465 58.4825 41.6441 178.8233 20 N 4.6236 7.8170 116.3527 56.6111 38.4277 176.9742 21 L 4.2102 8.4031 119.7542 56.5377 41.7285 176.1819 22 L 3.9412 8.3080 128.0715 56.2017 43.0948 176.5581 23 R 4.5534 8.9910 129.6044 57.5472 29.0652 178.4297 24 E 3.8978 7.4843 118.1086 58.7653 29.6266 178.2558 25 Q 4.3783 8.2291 117.9082 57.1610 30.7188 177.0745 26 F 4.0510 8.9961 122.0521 61.4615 39.5033 176.6641 27 N 3.8797 8.5327 116.2936 56.2847 38.4701 177.1165 28 L 3.8786 7.3422 119.9319 57.9862 41.6985 179.4848 29 R 3.8359 7.7724 117.5680 59.7533 30.0668 178.7161 30 M 3.9112 7.5664 117.3015 58.5222 31.9160 178.3198 31 Q 4.2337 8.4787 117.3247 57.8962 29.2138 176.9118 32 A 4.5053 7.3921 119.3282 54.1854 20.5825 178.2794 33 A 4.0526 8.3693 119.2572 54.7882 19.7645 179.2069 34 S 4.3541 8.1087 111.8671 57.7745 62.6659 175.0398 35 G 3.5196 8.0149 110.7763 46.1752 0.0000 172.4715 36 Q 3.2012 9.0184 122.6452 55.8262 27.8871 172.0105 37 L 3.4028 8.2359 117.3424 56.6069 39.3309 173.3968 38 Q 4.4969 8.3645 120.1163 55.5621 29.5372 176.8703 39 Q 4.7377 7.4646 118.3784 53.4148 29.0634 175.8253 40 S 4.1363 8.3127 117.6531 61.7910 63.3578 176.1794 41 H 4.0552 8.5733 118.5118 58.4358 27.4693 177.0284 42 L 3.7829 7.4578 120.8382 57.7494 41.6082 178.7335 43 L 4.0402 7.8141 118.4252 57.8274 42.0275 178.3168 44 K 3.9986 8.0907 119.7499 61.5492 32.3336 177.5017 45 Q 4.3111 8.0675 117.2093 56.7756 30.8592 174.0282 46 V 3.6003 8.7760 121.6719 65.4328 31.5671 175.5037 47 R 3.6962 7.7285 117.5186 59.4840 29.9148 179.2687 48 R 4.0257 7.4831 119.4680 59.0974 30.0485 178.5468 49 D 4.2805 7.9305 118.3528 57.3233 40.8943 178.3884 50 V 3.5406 8.8092 119.4879 67.0652 31.2697 177.0248 51 A 3.9620 8.0907 118.5592 54.9990 17.8514 179.5663 52 R 4.3539 8.2548 115.3630 58.8000 30.4021 178.8599 53 V 3.8489 7.6617 116.1400 66.5203 31.5458 177.9467 54 K 4.0815 8.8082 118.0709 59.5973 30.5852 179.3112 55 T 4.0346 8.7959 117.3869 66.7145 68.4333 174.9415 56 L 5.0769 8.3518 121.3397 54.3681 44.1941 175.9540 57 L 4.0079 8.4791 125.2461 56.4272 41.0691 174.8320 58 N 4.1138 6.7023 114.6101 56.3199 39.4845 175.9598 59 E 3.9688 8.4849 114.7910 59.4760 30.2500 179.7256 60 K 3.7203 7.7641 117.6714 59.0023 32.3030 177.5519 61 A 3.8529 7.9190 121.2030 53.3162 19.0641 177.1920 62 G 3.9788 8.6473 112.6318 46.0823 0.0000 173.8221 63 A 4.2138 7.7055 124.3826 52.3791 18.8541 177.6842 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 1 M 8.20 4.72 0.00 2.03 2.15 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 K 7.25 3.94 0.00 1.94 1.67 0.00 1.55 0.00 0.00 1.82 0.00 0.00 3.04 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.56 7.81 3 A 8.08 4.07 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 4 K 8.27 3.79 0.00 1.72 1.89 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.43 1.44 7.81 5 E 8.04 4.07 0.00 2.08 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 2.66 2.44 0.00 6 L 7.89 4.25 0.00 1.83 1.60 0.92 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 7 R 8.60 4.11 0.00 1.95 2.11 0.00 3.26 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 1.51 1.70 0.00 8 E 8.18 3.98 0.00 2.40 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.42 0.00 9 K 7.70 3.84 0.00 2.02 1.78 0.00 1.59 0.00 0.00 2.04 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.43 1.47 7.81 10 S 8.49 3.99 0.00 4.05 4.12 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.49 3.42 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 0.89 0.00 0.00 0.93 0.00 0.00 12 E 8.22 4.03 0.00 2.45 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.40 0.00 13 E 8.08 4.03 0.00 1.97 2.03 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 2.67 2.24 0.00 14 L 8.33 4.07 0.00 1.82 1.75 0.92 1.06 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 15 N 8.49 4.82 0.00 2.90 3.02 0.00 0.00 6.79 7.16 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 16 T 7.60 3.85 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 17 E 8.14 3.93 0.00 2.27 2.24 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 2.30 2.73 0.00 18 L 8.01 3.89 0.00 1.69 2.01 0.91 0.63 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 19 L 7.64 3.95 0.00 1.94 1.73 0.96 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 20 N 7.82 4.62 0.00 3.02 2.86 0.00 0.00 6.56 7.07 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 21 L 8.40 4.21 0.00 1.71 1.69 0.92 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.31 3.94 0.00 1.53 1.80 0.88 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.99 4.55 0.00 2.12 2.32 0.00 3.81 0.00 0.00 3.43 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.61 0.00 24 E 7.48 3.90 0.00 2.39 2.19 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 2.32 2.29 0.00 25 Q 8.23 4.38 0.00 2.22 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.59 0.00 0.00 0.00 0.00 0.00 2.26 2.48 0.00 26 F 9.00 4.05 0.00 3.07 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 27 N 8.53 3.88 0.00 3.02 2.83 0.00 0.00 7.13 7.28 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 28 L 7.34 3.88 0.00 1.73 1.70 0.90 0.84 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 29 R 7.77 3.84 0.00 1.88 1.85 0.00 3.23 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.69 0.00 30 M 7.57 3.91 0.00 1.87 1.99 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 2.25 2.17 0.00 31 Q 8.48 4.23 0.00 2.02 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.76 0.00 0.00 0.00 0.00 0.00 2.42 2.36 0.00 32 A 7.39 4.51 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.37 4.05 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.11 4.35 0.00 3.98 3.91 0.00 0.00 0.00 0.00 0.00 0.00 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 8.01 3.52 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 0.00 36 Q 9.02 3.20 0.00 2.30 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.14 6.29 0.00 0.00 0.00 0.00 0.00 2.25 2.31 0.00 37 L 8.24 3.40 0.00 1.90 1.63 0.90 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 8.36 4.50 0.00 2.08 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 7.05 0.00 0.00 0.00 0.00 0.00 2.30 2.31 0.00 39 Q 7.46 4.74 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.06 6.88 0.00 0.00 0.00 0.00 0.00 2.39 2.33 0.00 40 S 8.31 4.14 0.00 4.05 4.14 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 41 H 8.57 4.06 0.00 3.40 3.62 0.00 5.48 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.46 3.78 0.00 1.87 1.71 0.68 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.81 4.04 0.00 1.62 1.79 0.90 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.09 4.00 0.00 1.92 2.04 0.00 1.58 0.00 0.00 1.65 0.00 0.00 3.04 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.46 1.55 7.81 45 Q 8.07 4.31 0.00 2.20 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 5.80 0.00 0.00 0.00 0.00 0.00 2.39 2.54 0.00 46 V 8.78 3.60 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 0.97 0.00 0.00 0.99 0.00 0.00 47 R 7.73 3.70 0.00 1.89 1.98 0.00 3.18 0.00 0.00 3.34 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 2.04 0.00 48 R 7.48 4.03 0.00 1.91 1.97 0.00 3.13 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.85 0.00 49 D 7.93 4.28 0.00 2.87 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.81 3.54 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 1.01 0.00 0.00 1.01 0.00 0.00 51 A 8.09 3.96 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 52 R 8.25 4.35 0.00 2.07 2.02 0.00 3.29 0.00 0.00 3.19 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.55 0.00 53 V 7.66 3.85 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 0.83 0.00 0.00 0.99 0.00 0.00 54 K 8.81 4.08 0.00 1.95 1.87 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.48 1.49 7.81 55 T 8.80 4.03 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 1.21 0.00 0.00 56 L 8.35 5.08 0.00 1.74 1.65 0.96 0.94 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 57 L 8.48 4.01 0.00 1.78 1.81 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 58 N 6.70 4.11 0.00 2.95 2.74 0.00 0.00 7.02 7.53 0.00 0.00 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 E 8.48 3.97 0.00 2.23 2.22 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 2.37 2.42 0.00 60 K 7.76 3.72 0.00 1.81 1.95 0.00 1.74 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.49 1.57 7.81 61 A 7.92 3.85 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 62 G 8.65 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 A 7.71 4.21 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