NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5290 8.3049 120.3341 55.1409 33.4342 174.8526 2 K 4.3030 8.5425 122.6390 54.7199 33.8329 175.0835 3 K 4.6095 9.0975 121.9719 56.7216 34.6996 175.1783 4 Y 4.8806 8.8759 119.8978 56.4520 41.4283 174.4127 5 T 5.0112 8.8278 118.8817 60.1483 70.0067 173.1722 6 C 3.2204 8.6342 129.1866 59.4377 31.8809 173.4618 7 T 4.2769 8.2571 114.6047 62.3121 68.9004 175.2878 8 V 4.2613 7.7204 120.0496 62.7317 31.8145 173.6215 9 C 4.7478 7.3316 112.4185 57.7643 32.3798 174.5353 10 V 3.6089 8.2582 111.5059 62.9121 31.6423 176.3118 11 Y 4.2741 7.4172 122.1437 58.4627 39.6958 175.1730 12 I 4.8474 7.2768 125.5790 59.4803 40.2536 174.2564 13 Y 4.3859 9.6597 129.4350 57.1853 40.2253 173.3841 14 N 4.7721 7.7879 125.0975 51.0395 40.9688 173.0606 15 P 4.1547 0.0000 0.0000 65.6040 31.8224 178.3176 16 E 3.8154 8.2295 117.7639 58.9803 29.7605 177.3213 17 D 4.4536 7.9996 117.3561 54.4274 42.1319 178.2802 18 G 3.8790 8.0029 107.5503 45.8616 0.0000 174.8652 19 D 4.9740 8.7226 111.5254 53.0046 43.0348 174.7987 20 P 4.4176 0.0000 0.0000 65.5836 32.1207 179.3971 21 D 4.4648 8.2504 117.6518 56.4847 40.8876 176.5359 22 N 4.8287 8.3857 114.8480 52.9597 38.8265 175.4508 23 G 3.8247 8.2288 105.4723 45.4663 0.0000 173.9974 24 V 4.1523 7.8921 120.3809 60.5896 32.2229 175.2619 25 N 4.7963 8.4366 124.9968 52.1586 39.2086 173.0621 26 P 4.3595 0.0000 0.0000 64.6593 31.8194 176.7192 27 G 3.8669 9.4442 109.8434 46.2500 0.0000 173.0286 28 T 4.4199 7.1981 115.6216 61.3615 69.8043 174.6198 29 D 4.5751 8.4300 125.9757 53.7592 42.3674 176.4299 30 F 3.3098 8.9991 127.4427 60.8908 39.3430 177.5109 31 K 3.7724 8.3047 118.8824 59.4846 32.3116 177.3212 32 D 4.4848 7.5074 117.0282 54.2582 41.1779 176.8104 33 I 3.4886 6.7036 121.0939 60.0570 37.7165 174.2938 34 P 4.2657 0.0000 0.0000 62.8541 31.7485 177.3240 35 D 4.3193 8.6477 121.1213 57.0652 40.8758 177.1027 36 D 4.7443 7.8865 116.1556 52.5893 39.7672 176.2655 37 W 4.2265 7.9811 129.8559 57.7040 31.1894 175.4512 38 V 4.2538 6.6249 115.6946 58.6781 35.1180 175.0501 39 C 3.6310 8.4274 121.9237 59.2685 31.5878 173.2744 40 P 3.9509 0.0000 0.0000 64.6027 31.3809 177.1630 41 L 4.2704 7.6433 119.0817 56.3920 42.4686 176.5733 42 C 4.5347 7.6993 109.6573 56.9672 30.5397 174.2698 43 A 3.8828 8.1627 122.0456 53.1294 16.4041 178.2576 44 V 3.9818 7.0959 111.9788 61.6477 32.7524 176.4028 45 G 4.2172 8.2738 110.7406 44.3288 0.0000 174.8596 46 K 4.3575 8.7262 117.7408 59.3713 32.0385 179.2030 47 D 4.6431 8.3335 116.9213 55.6310 39.6249 176.5758 48 Q 4.6657 8.6159 118.8943 55.9123 29.8035 175.1071 49 F 5.1839 8.5917 118.1740 56.2261 41.2687 175.1232 50 E 4.8665 8.9606 119.4006 54.2332 33.8192 174.9468 51 E 2.8961 8.5380 123.7894 55.9842 30.4915 176.6392 52 V 3.9282 8.1221 128.0534 61.5294 31.3444 175.5947 53 E 4.1529 8.5543 127.4263 56.2011 30.2329 177.3244 54 E 4.2483 8.4557 119.6386 56.6423 30.1785 176.0915 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 8.30 4.53 0.00 2.13 2.13 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.72 0.00 2 K 8.54 4.30 0.00 1.90 1.61 0.00 1.85 0.00 0.00 1.81 0.00 0.00 2.91 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.48 7.81 3 K 9.10 4.61 0.00 1.69 1.72 0.00 1.57 0.00 0.00 1.77 0.00 0.00 2.74 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.49 1.46 7.81 4 Y 8.88 4.88 0.00 2.44 2.46 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 5 T 8.83 5.01 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 1.21 0.00 0.00 6 C 8.63 3.22 0.00 2.57 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 T 8.26 4.28 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 1.22 0.00 0.00 8 V 7.72 4.26 2.04 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 0.87 0.00 0.00 0.91 0.00 0.00 9 C 7.33 4.75 0.00 3.11 2.99 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 0.00 0.00 0.00 10 V 8.26 3.61 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 0.70 0.00 0.00 0.99 0.00 0.00 11 Y 7.42 4.27 0.00 3.31 3.04 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 12 I 7.28 4.85 1.70 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 1.19 0.91 0.91 0.00 0.00 13 Y 9.66 4.39 0.00 3.47 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.79 4.77 0.00 2.67 2.52 0.00 0.00 7.19 7.71 0.00 0.00 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 P 0.00 4.15 0.00 2.23 2.31 0.00 3.59 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.35 0.00 16 E 8.23 3.82 0.00 1.86 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 2.27 2.37 0.00 17 D 8.00 4.45 0.00 2.74 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 18 G 8.00 3.88 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.72 4.97 0.00 3.18 2.85 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 20 P 0.00 4.42 0.00 2.30 2.33 0.00 3.85 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.03 0.00 21 D 8.25 4.46 0.00 2.74 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 22 N 8.39 4.83 0.00 3.08 2.90 0.00 0.00 7.04 7.65 0.00 0.00 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 G 8.23 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 0.00 0.00 0.00 24 V 7.89 4.15 2.32 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 1.00 0.00 0.00 0.73 0.00 0.00 25 N 8.44 4.80 0.00 2.80 2.73 0.00 0.00 7.05 8.03 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 26 P 0.00 4.36 0.00 2.04 2.17 0.00 3.73 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 27 G 9.44 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 0.00 0.00 0.00 28 T 7.20 4.42 4.30 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 1.10 0.00 0.00 29 D 8.43 4.58 0.00 2.69 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 9.00 3.31 0.00 2.64 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 0.00 0.00 0.00 0.00 31 K 8.30 3.77 0.00 1.82 1.90 0.00 1.63 0.00 0.00 1.68 0.00 0.00 3.01 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.71 1.33 7.81 32 D 7.51 4.48 0.00 2.70 2.63 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 33 I 6.70 3.49 0.95 0.00 0.00 -1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 -0.09 -0.02 0.00 0.00 34 P 0.00 4.27 0.00 2.30 1.95 0.00 3.40 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 35 D 8.65 4.32 0.00 2.63 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.89 4.74 0.00 2.77 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 W 7.98 4.23 0.00 3.15 3.02 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 0.00 0.00 0.00 0.00 38 V 6.62 4.25 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 0.69 0.00 0.00 0.62 0.00 0.00 39 C 8.43 3.63 0.00 3.22 2.88 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 0.00 0.00 0.00 0.00 40 P 0.00 3.95 0.00 1.83 1.91 0.00 2.55 0.00 0.00 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 2.07 0.00 41 L 7.64 4.27 0.00 1.60 1.69 0.94 0.94 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 42 C 7.70 4.53 0.00 3.09 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 43 A 8.16 3.88 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 44 V 7.10 3.98 2.15 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 0.72 0.00 0.00 1.03 0.00 0.00 45 G 8.27 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 0.00 0.00 0.00 0.00 46 K 8.73 4.36 0.00 1.88 1.93 0.00 1.52 0.00 0.00 1.66 0.00 0.00 2.14 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.38 1.50 7.81 47 D 8.33 4.64 0.00 2.87 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 Q 8.62 4.67 0.00 2.14 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.76 0.00 0.00 0.00 0.00 0.00 2.41 2.53 0.00 49 F 8.59 5.18 0.00 3.26 2.91 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 50 E 8.96 4.87 0.00 1.83 1.72 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 2.22 2.24 0.00 51 E 8.54 2.90 0.00 1.56 1.59 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 1.87 1.53 0.00 52 V 8.12 3.93 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 0.74 0.00 0.00 0.86 0.00 0.00 53 E 8.55 4.15 0.00 1.94 1.82 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 2.22 2.22 0.00 54 E 8.46 4.25 0.00 1.88 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.21 0.00