NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3014 8.1585 120.3264 55.3733 33.6025 175.2672 2 A 4.1369 8.2878 117.8895 53.0607 16.5043 176.8492 3 S 4.7476 7.7951 115.6251 59.8238 64.5290 175.2119 4 A 4.0867 8.1142 126.1777 55.2259 18.7512 180.0164 5 I 3.7636 7.9946 116.5408 63.8860 37.2448 177.2254 6 T 3.7560 7.2417 112.9178 64.4834 66.5536 172.7849 7 A 4.6293 7.5786 123.6883 52.2988 21.0388 177.8486 8 L 4.6637 7.8304 114.8241 55.6592 41.3178 177.9239 9 T 4.6660 7.3565 107.0359 60.8581 67.5985 170.8710 10 P 4.5664 0.0000 0.0000 63.1805 33.4426 177.0644 11 N 4.7119 8.5677 113.7309 55.7430 38.5798 177.1121 12 Q 3.9562 8.0718 121.1534 59.2635 29.0973 178.7919 13 V 3.6018 7.7093 119.5916 64.7144 31.4781 177.4850 14 N 4.2485 7.5625 116.7950 56.6524 38.8767 176.4974 15 D 4.3271 8.2887 120.0912 57.2710 40.9654 178.3136 16 E 3.8721 8.2778 119.8187 59.6096 29.6134 179.1032 17 L 4.0062 8.0965 118.7438 57.5116 41.5978 178.7466 18 N 4.2532 8.1958 117.2726 56.7505 38.9425 177.0874 19 K 4.0001 8.1789 119.4834 59.5570 32.2353 178.8681 20 M 3.8321 7.9678 118.4832 58.8664 32.0236 177.9924 21 Q 3.9624 8.4619 119.5095 59.1086 29.2579 177.9961 22 A 4.0441 8.1904 121.7174 55.3264 18.4032 179.5836 23 F 3.9748 9.0595 116.5229 60.9688 38.9783 178.1246 24 I 3.8011 8.1291 119.2711 63.9672 36.7432 178.6548 25 R 3.8536 8.2406 120.2528 59.2825 30.0125 178.5257 26 K 3.8892 8.1142 119.4696 59.3821 32.1526 178.3875 27 E 3.8738 8.3707 119.5380 59.1776 29.4995 178.6935 28 A 3.9625 8.2058 120.8906 55.1754 18.4315 179.4830 29 E 3.8624 8.3117 117.1954 59.4736 29.5201 179.1564 30 E 3.8699 8.5767 119.6500 59.1833 29.6706 178.7097 31 K 3.8627 8.2424 119.4806 59.5022 32.1883 178.5194 32 A 3.9521 8.1993 121.1829 55.0231 18.3003 179.5559 33 K 3.8551 8.2534 118.2652 59.4607 32.2482 178.6741 34 E 3.8776 8.3224 119.6882 59.5526 29.5732 178.9878 35 I 3.7326 7.9372 119.8939 64.0702 37.0475 178.3660 36 Q 3.8610 8.4166 121.2962 59.0704 28.9254 178.1776 37 L 3.9990 8.4406 121.2478 58.5436 40.4553 179.4849 38 K 3.9266 8.2439 119.2654 59.2582 31.9891 179.2458 39 A 3.9436 8.0865 121.1406 55.1988 18.2211 179.4644 40 D 4.1999 8.1421 117.4845 57.5334 40.8629 179.0801 41 Q 4.0060 8.2675 118.6319 59.1568 28.7123 178.7517 42 E 4.0680 8.4943 119.6514 59.4377 29.3940 179.1152 43 Y 3.9832 8.5101 117.3040 60.9015 37.8910 177.9500 44 E 3.9538 8.5235 120.3465 59.3656 29.7665 178.8897 45 I 3.7059 7.9310 119.8854 64.3830 37.1230 178.3250 46 E 3.9086 8.3591 119.4586 59.2229 29.2529 179.2278 47 K 3.8405 8.1310 119.6554 59.9966 32.2471 178.9232 48 T 3.8449 8.1119 116.0471 66.4881 68.2411 176.2088 49 N 4.2851 8.3723 119.1285 56.7591 38.9242 177.0770 50 I 3.6739 7.9033 121.2835 64.3762 37.1277 178.6468 51 V 3.5617 7.9914 119.2721 65.9286 31.2829 178.3618 52 R 3.8716 8.4045 118.2649 59.2944 29.9066 178.5549 53 N 4.2731 8.3343 117.0226 56.5466 38.8686 176.5390 54 E 3.8923 8.4559 120.9831 59.6037 29.7054 178.8987 55 T 3.7929 8.0838 115.9895 66.7078 68.4517 176.2123 56 N 4.2814 8.3646 119.0719 56.4301 38.8495 176.4382 57 N 4.2829 8.3752 118.6369 56.8431 39.0827 176.9242 58 I 3.7647 7.9230 121.2452 64.4452 37.1346 177.9825 59 D 4.3619 8.3847 119.2012 57.3414 40.9643 178.6033 60 G 3.5942 8.5539 106.7278 47.5966 0.0000 175.3557 61 N 4.3591 8.5904 119.6547 56.6720 39.0059 177.1501 62 F 3.9729 8.8449 119.5014 60.3010 38.9399 177.7038 63 K 4.0166 8.5262 119.8358 59.4096 31.9701 179.1342 64 S 4.1211 8.4143 114.8831 61.4541 62.9579 176.6334 65 K 3.9447 8.2533 122.5028 58.9299 31.5328 179.4258 66 L 3.9669 7.9005 118.3198 57.7199 41.6680 179.3985 67 K 4.1175 7.9682 117.1842 59.3351 32.0873 179.0784 68 K 4.0526 8.2345 118.8145 59.2783 32.2592 176.9345 69 A 4.2735 8.1281 124.6282 52.6008 18.4690 176.9022 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 8.16 4.30 0.00 2.06 2.14 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.49 0.00 2 A 8.29 4.14 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 3 S 7.80 4.75 0.00 3.91 3.82 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 4 A 8.11 4.09 1.28 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 0.00 0.00 0.00 0.00 0.00 0.00 5 I 7.99 3.76 1.87 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 1.41 0.82 0.93 0.00 0.00 6 T 7.24 3.76 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 7 A 7.58 4.63 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 8 L 7.83 4.66 0.00 1.75 1.75 0.92 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.36 4.67 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 10 P 0.00 4.57 0.00 2.23 2.26 0.00 3.68 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 2.06 1.98 0.00 11 N 8.57 4.71 0.00 2.75 2.89 0.00 0.00 6.47 7.91 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 12 Q 8.07 3.96 0.00 2.10 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.90 0.00 0.00 0.00 0.00 0.00 2.41 2.41 0.00 13 V 7.71 3.60 2.07 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 0.87 0.00 0.00 0.92 0.00 0.00 14 N 7.56 4.25 0.00 2.89 2.89 0.00 0.00 7.19 8.37 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 15 D 8.29 4.33 0.00 2.71 2.68 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 16 E 8.28 3.87 0.00 2.15 2.12 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 2.28 2.36 0.00 17 L 8.10 4.01 0.00 1.96 1.69 0.96 0.42 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 18 N 8.20 4.25 0.00 3.08 2.82 0.00 0.00 7.15 6.23 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 19 K 8.18 4.00 0.00 1.74 1.53 0.00 1.64 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.50 7.81 20 M 7.97 3.83 0.00 2.08 2.06 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.55 0.00 21 Q 8.46 3.96 0.00 2.14 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.57 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 22 A 8.19 4.04 1.53 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 0.00 0.00 0.00 0.00 0.00 0.00 23 F 9.06 3.97 0.00 3.23 3.16 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 0.00 0.00 0.00 0.00 24 I 8.13 3.80 2.03 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.90 0.93 0.00 0.00 25 R 8.24 3.85 0.00 1.94 2.18 0.00 3.10 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 26 K 8.11 3.89 0.00 1.94 1.67 0.00 1.53 0.00 0.00 1.47 0.00 0.00 2.83 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.37 1.39 7.81 27 E 8.37 3.87 0.00 2.28 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 28 A 8.21 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 29 E 8.31 3.86 0.00 2.12 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 2.32 2.54 0.00 30 E 8.58 3.87 0.00 2.09 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 2.28 2.43 0.00 31 K 8.24 3.86 0.00 1.90 1.98 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.45 7.81 32 A 8.20 3.95 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 33 K 8.25 3.86 0.00 1.95 1.95 0.00 1.51 0.00 0.00 1.56 0.00 0.00 2.98 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.42 1.47 7.81 34 E 8.32 3.88 0.00 2.20 1.91 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 2.29 2.48 0.00 35 I 7.94 3.73 1.84 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 1.59 0.67 0.88 0.00 0.00 36 Q 8.42 3.86 0.00 2.24 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.74 0.00 0.00 0.00 0.00 0.00 2.32 2.55 0.00 37 L 8.44 4.00 0.00 1.89 1.97 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 38 K 8.24 3.93 0.00 1.91 1.89 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.45 1.59 7.81 39 A 8.09 3.94 1.16 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 0.00 0.00 0.00 0.00 0.00 0.00 40 D 8.14 4.20 0.00 2.77 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 41 Q 8.27 4.01 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.67 0.00 42 E 8.49 4.07 0.00 2.30 2.13 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 0.00 2.37 2.39 0.00 43 Y 8.51 3.98 0.00 3.21 3.03 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 44 E 8.52 3.95 0.00 2.19 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 2.32 2.41 0.00 45 I 7.93 3.71 1.92 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.54 0.92 0.00 0.00 46 E 8.36 3.91 0.00 2.00 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 2.39 2.42 0.00 47 K 8.13 3.84 0.00 1.86 1.99 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.46 7.81 48 T 8.11 3.84 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 49 N 8.37 4.29 0.00 2.82 3.02 0.00 0.00 7.21 7.58 0.00 0.00 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 I 7.90 3.67 1.95 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.68 0.89 0.00 0.00 51 V 7.99 3.56 2.07 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 1.05 0.00 0.00 0.94 0.00 0.00 52 R 8.40 3.87 0.00 2.11 1.95 0.00 3.18 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.72 0.00 53 N 8.33 4.27 0.00 2.91 2.80 0.00 0.00 6.91 7.86 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 54 E 8.46 3.89 0.00 2.13 2.07 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 2.28 2.33 0.00 55 T 8.08 3.79 4.34 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 1.17 0.00 0.00 56 N 8.36 4.28 0.00 2.82 2.89 0.00 0.00 6.89 6.32 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 57 N 8.38 4.28 0.00 3.06 2.92 0.00 0.00 7.25 7.64 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 58 I 7.92 3.76 1.75 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.67 0.48 0.00 0.00 59 D 8.38 4.36 0.00 2.66 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 60 G 8.55 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.59 4.36 0.00 3.19 3.01 0.00 0.00 7.19 8.57 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 62 F 8.84 3.97 0.00 3.17 3.13 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 0.00 0.00 0.00 0.00 63 K 8.53 4.02 0.00 1.91 1.93 0.00 1.65 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.47 7.81 64 S 8.41 4.12 0.00 4.08 4.21 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 0.00 0.00 0.00 0.00 65 K 8.25 3.94 0.00 1.82 1.79 0.00 1.48 0.00 0.00 1.43 0.00 0.00 2.84 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.39 1.51 7.81 66 L 7.90 3.97 0.00 1.76 1.74 1.02 0.97 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 67 K 7.97 4.12 0.00 1.84 1.88 0.00 1.72 0.00 0.00 1.64 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.57 7.81 68 K 8.23 4.05 0.00 1.79 1.85 0.00 1.81 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.44 1.45 7.81 69 A 8.13 4.27 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