NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5136 8.3049 120.3324 55.1008 33.4496 174.7027 2 K 4.2995 8.4486 121.0853 54.8342 33.7267 175.3587 3 K 4.6615 9.0958 122.3103 56.7172 34.6714 175.1982 4 Y 4.8972 8.9251 119.6495 56.4296 41.9714 174.4074 5 T 5.0739 8.7021 117.4364 60.1894 70.7257 172.6754 6 C 3.4366 8.8494 129.5896 58.9911 31.9644 174.1220 7 T 4.1025 8.4674 116.9059 62.8012 69.0837 175.9252 8 V 3.8460 7.6234 122.2014 64.9104 31.8997 176.0354 9 C 4.6561 8.1689 110.5908 57.2862 31.1288 174.6907 10 G 3.9350 8.4888 108.9726 44.6462 0.0000 173.0792 11 Y 4.2722 7.9203 120.9608 58.5470 39.8709 174.8705 12 I 4.7555 7.4953 125.8882 59.5311 39.1644 174.3466 13 Y 4.3459 9.2934 129.7500 57.0294 40.1990 173.4204 14 N 4.9634 7.9473 126.0350 50.9182 40.6244 173.4151 15 P 4.0851 0.0000 0.0000 65.5267 31.7439 178.4273 16 E 4.1038 8.1663 118.2756 58.8573 29.4709 177.5943 17 D 4.5002 7.9133 117.3003 53.6423 42.1941 178.2201 18 G 3.9911 7.8010 106.7292 45.1936 0.0000 172.7471 19 D 4.9932 8.6396 111.9169 52.0106 41.5504 175.2767 20 P 4.4650 0.0000 0.0000 65.6031 32.0466 179.3793 21 D 4.4750 8.2530 117.7109 56.5008 40.8705 176.5408 22 N 4.8757 8.3384 114.9448 52.9871 38.9479 175.3518 23 G 3.7980 8.2715 105.2456 45.6394 0.0000 174.1785 24 V 4.0650 7.6391 120.3473 60.8148 31.3063 175.2488 25 N 4.8717 8.3570 125.0411 51.8022 39.4109 173.1792 26 P 4.1525 0.0000 0.0000 64.7180 31.7695 177.0173 27 G 3.8914 9.3037 110.3593 45.6818 0.0000 173.1969 28 T 4.2843 7.2749 116.1850 61.7797 69.2938 174.4908 29 D 4.5195 8.5371 126.4853 53.9328 42.4123 176.3733 30 F 3.3986 9.1179 128.1088 61.0158 39.2571 177.4629 31 K 3.8071 7.9068 117.9100 59.4519 32.3261 177.1012 32 D 4.4953 7.5257 116.9686 54.1832 41.2800 176.7985 33 I 3.4150 6.5996 121.1359 60.0731 37.6256 174.2695 34 P 4.1660 0.0000 0.0000 63.2997 31.5763 176.6696 35 D 4.5163 8.5947 120.5675 55.3509 40.8451 176.4749 36 D 4.7377 7.7428 117.8365 52.5592 40.1660 176.5188 37 W 4.2281 8.0264 130.5858 57.6464 31.2190 175.3036 38 V 4.2571 6.8700 116.2804 58.6651 34.9398 175.0392 39 C 3.5902 8.5195 122.4132 59.0734 31.4905 173.1971 40 P 4.0899 0.0000 0.0000 64.8062 31.2378 177.1322 41 L 4.3162 7.4968 118.1700 55.8274 42.4045 176.7981 42 C 4.5872 7.8695 109.3676 57.0813 30.9648 174.7847 43 G 3.8040 8.2133 108.6649 45.4926 0.0000 174.1607 44 V 3.9299 7.2887 113.0283 60.2332 32.8982 175.9673 45 G 4.1860 8.3134 110.9044 44.7740 0.0000 174.8704 46 K 4.2310 8.7604 118.2833 59.4138 32.0260 178.9754 47 D 4.6897 8.2947 116.2713 55.1684 39.6078 176.5540 48 Q 4.5536 8.4431 118.7271 55.9372 29.1358 174.7570 49 F 5.2215 8.4030 117.2951 56.5325 40.7275 175.2275 50 E 4.8659 8.9560 120.0629 54.0879 33.8252 174.8213 51 E 2.7389 8.6870 123.5141 56.6176 30.2677 176.3298 52 V 3.8908 8.0781 127.4181 61.9791 32.2283 175.7608 53 E 4.2163 8.5615 126.6846 56.4723 29.7248 175.9223 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 4.51 0.00 2.12 2.11 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 2.63 0.00 2 K 8.45 4.30 0.00 1.94 1.63 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.61 7.81 3 K 9.10 4.66 0.00 1.68 1.71 0.00 1.56 0.00 0.00 1.76 0.00 0.00 2.75 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.49 1.45 7.81 4 Y 8.93 4.90 0.00 2.60 2.49 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 5 T 8.70 5.07 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 1.16 0.00 0.00 6 C 8.85 3.44 0.00 2.35 2.65 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 0.00 0.00 0.00 0.00 7 T 8.47 4.10 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 1.25 0.00 0.00 8 V 7.62 3.85 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 0.82 0.00 0.00 0.91 0.00 0.00 9 C 8.17 4.66 0.00 3.08 2.96 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 0.00 0.00 0.00 10 G 8.49 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 0.00 0.00 0.00 11 Y 7.92 4.27 0.00 3.16 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 12 I 7.50 4.76 1.67 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.96 0.88 0.00 0.00 13 Y 9.29 4.35 0.00 3.60 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 14 N 7.95 4.96 0.00 2.62 2.45 0.00 0.00 6.93 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 4.09 0.00 2.28 2.53 0.00 3.67 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.22 0.00 16 E 8.17 4.10 0.00 2.06 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 2.32 2.25 0.00 17 D 7.91 4.50 0.00 2.59 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 18 G 7.80 3.99 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 0.00 0.00 0.00 19 D 8.64 4.99 0.00 3.20 2.82 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 20 P 0.00 4.46 0.00 2.30 2.34 0.00 3.86 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.04 0.00 21 D 8.25 4.47 0.00 2.75 2.82 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 22 N 8.34 4.88 0.00 3.10 2.95 0.00 0.00 7.00 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 8.27 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 V 7.64 4.07 2.27 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 0.92 0.00 0.00 0.61 0.00 0.00 25 N 8.36 4.87 0.00 2.87 2.72 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 4.15 0.00 2.04 2.22 0.00 3.70 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 2.27 0.00 27 G 9.30 3.89 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 0.00 0.00 0.00 28 T 7.27 4.28 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 1.06 0.00 0.00 29 D 8.54 4.52 0.00 2.68 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 30 F 9.12 3.40 0.00 2.53 2.14 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 31 K 7.91 3.81 0.00 1.84 1.92 0.00 1.61 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.38 1.41 7.81 32 D 7.53 4.50 0.00 2.69 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 6.60 3.41 0.93 0.00 0.00 -1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.14 -0.13 0.00 0.00 34 P 0.00 4.17 0.00 2.22 1.94 0.00 3.37 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 2.06 2.04 0.00 35 D 8.59 4.52 0.00 2.62 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 7.74 4.74 0.00 2.77 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 37 W 8.03 4.23 0.00 3.13 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 38 V 6.87 4.26 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 0.70 0.00 0.00 0.64 0.00 0.00 39 C 8.52 3.59 0.00 3.11 2.82 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 40 P 0.00 4.09 0.00 2.01 2.03 0.00 2.84 0.00 0.00 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 2.08 0.00 41 L 7.50 4.32 0.00 1.63 1.75 1.10 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 42 C 7.87 4.59 0.00 3.00 2.96 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 0.00 0.00 0.00 43 G 8.21 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 V 7.29 3.93 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 0.72 0.00 0.00 0.97 0.00 0.00 45 G 8.31 4.19 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 0.00 0.00 0.00 0.00 0.00 0.00 46 K 8.76 4.23 0.00 1.88 1.96 0.00 1.55 0.00 0.00 1.66 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.33 1.69 7.81 47 D 8.29 4.69 0.00 2.85 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 48 Q 8.44 4.55 0.00 2.24 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.85 0.00 0.00 0.00 0.00 0.00 2.39 2.50 0.00 49 F 8.40 5.22 0.00 3.26 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1.88 1.76 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 2.30 2.30 0.00 51 E 8.69 2.74 0.00 1.69 1.77 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 1.89 1.47 0.00 52 V 8.08 3.89 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 0.74 0.00 0.00 0.85 0.00 0.00 53 E 8.56 4.22 0.00 1.89 1.76 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 2.17 2.27 0.00