NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 V 4.0772 8.0544 120.4119 62.7176 32.5930 174.0937 7 D 4.8215 8.7784 126.7065 52.4343 42.8028 175.3131 8 C 5.1319 9.3689 126.4243 56.9631 36.4748 175.1498 9 S 4.2253 8.0850 118.3781 61.7202 62.7172 176.1894 10 E 4.4175 8.3494 116.6675 56.7440 29.1467 175.6771 11 Y 4.5573 7.7527 117.3180 55.3694 40.3937 173.6853 12 P 5.1813 0.0000 0.0000 62.2147 33.0846 175.5168 13 K 4.5491 9.2088 118.5483 53.7555 34.6191 175.9872 14 P 4.4690 0.0000 0.0000 64.6328 31.5546 175.8021 15 A 4.7277 7.2789 119.3311 51.3789 22.2752 174.7559 16 C 5.0674 8.3505 116.3506 55.1710 44.2262 174.7196 17 T 4.3087 8.4612 113.5382 61.5984 69.8076 174.1902 18 I 4.6649 7.9252 113.2106 59.6580 37.3928 174.9361 19 E 4.3500 7.8544 117.8042 56.2491 31.4448 175.8618 20 Y 4.8376 8.3964 121.4393 56.8213 39.1611 176.0770 21 R 4.5576 8.6803 127.6664 53.6617 32.5577 172.3394 22 P 4.5957 0.0000 0.0000 62.8066 32.9349 175.7746 23 L 4.9980 8.8049 121.1438 53.0850 46.0739 174.5687 24 C 4.8388 8.9619 123.5492 55.1663 39.9296 173.5404 25 G 4.5943 8.8994 114.4317 45.0975 0.0000 174.3407 26 S 4.4941 9.2970 114.9895 59.7769 63.0108 174.6051 27 D 4.7386 8.0927 119.8978 52.8226 39.3363 175.9777 28 N 4.2139 7.9770 113.8038 54.3856 37.0233 173.3700 29 K 4.4391 8.6319 120.5318 55.2200 34.1364 175.6387 30 T 4.5475 8.3796 124.2348 63.4927 69.2255 173.5867 31 Y 4.3552 9.1921 125.8044 56.5631 39.2143 177.5757 32 G 3.8532 9.1823 113.3079 48.4061 0.0000 172.3671 33 N 5.0407 7.6029 116.8944 51.6770 40.6008 175.1559 34 K 3.9568 8.3481 121.3361 59.7260 32.1699 179.2291 35 C 5.1083 8.2591 119.8814 59.1357 43.0495 175.1385 36 N 4.3380 8.8003 118.2253 56.3274 38.2382 176.9048 37 F 3.4493 8.3839 122.1191 61.6571 39.5037 176.6571 38 C 3.8065 8.3045 116.1493 59.5888 39.1733 175.9206 39 N 4.2958 7.9161 118.0857 56.1423 38.0986 177.1724 40 A 3.8852 7.7554 122.1835 55.1054 18.3441 179.6840 41 V 3.1609 6.9799 116.5857 65.9585 31.4720 178.3510 42 V 3.4863 7.4060 117.4483 66.1517 31.2388 177.6739 43 E 4.1958 8.2088 117.8464 58.7078 29.3091 177.8756 44 S 4.4002 8.0544 112.7206 57.5513 63.2303 173.9352 45 N 3.9806 9.0941 120.0797 54.9926 37.5076 174.4122 46 G 3.8659 8.4366 102.4804 45.6767 0.0000 175.2653 47 T 4.2122 7.2819 109.2411 61.8934 69.7200 174.9102 48 L 4.2494 7.7184 124.9793 54.5838 42.9557 175.4682 49 T 4.8829 8.5250 114.7060 59.6199 72.8952 172.3537 50 L 4.3408 8.5649 124.7033 55.0251 42.2061 176.1069 51 S 4.6394 8.7239 121.6357 60.2301 64.7166 173.5923 52 H 4.4150 7.1990 113.1775 54.7364 31.1459 173.1715 53 F 4.4633 8.8792 117.8283 57.6551 39.8622 176.5340 54 G 3.9582 8.5418 110.4340 44.1907 0.0000 173.2422 55 K 4.2116 8.0817 117.2486 56.5263 33.2541 177.7908 56 C 4.5402 8.7602 117.4907 57.5472 41.0212 173.7366 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 6 V 8.05 4.08 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 1.02 0.00 0.00 7 D 8.78 4.82 0.00 2.75 2.58 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 0.00 0.00 0.00 0.00 8 C 9.37 5.13 0.00 2.94 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 9 S 8.09 4.23 0.00 3.92 3.94 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 0.00 0.00 0.00 10 E 8.35 4.42 0.00 1.80 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 2.29 2.34 0.00 11 Y 7.75 4.56 0.00 3.19 2.86 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 0.00 0.00 0.00 0.00 12 P 0.00 5.18 0.00 2.23 2.11 0.00 3.72 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.00 0.00 13 K 9.21 4.55 0.00 1.72 1.62 0.00 1.06 0.00 0.00 1.46 0.00 0.00 2.58 0.00 0.00 2.31 0.00 0.00 0.00 0.00 1.03 0.69 7.81 14 P 0.00 4.47 0.00 2.18 2.18 0.00 3.74 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 15 A 7.28 4.73 1.26 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 0.00 0.00 0.00 0.00 0.00 0.00 16 C 8.35 5.07 0.00 2.98 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 17 T 8.46 4.31 4.28 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 1.24 0.00 0.00 18 I 7.93 4.66 1.93 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 1.51 0.78 0.97 0.00 0.00 19 E 7.85 4.35 0.00 2.15 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 2.29 2.27 0.00 20 Y 8.40 4.84 0.00 2.90 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 21 R 8.68 4.56 0.00 1.64 1.70 0.00 3.19 0.00 0.00 3.22 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.55 0.00 22 P 0.00 4.60 0.00 2.01 1.88 0.00 3.25 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.50 0.00 23 L 8.80 5.00 0.00 1.36 1.12 0.44 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 24 C 8.96 4.84 0.00 2.81 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 25 G 8.90 4.59 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 26 S 9.30 4.49 0.00 3.96 4.02 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 27 D 8.09 4.74 0.00 2.83 2.84 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.98 4.21 0.00 2.95 2.95 0.00 0.00 6.73 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 29 K 8.63 4.44 0.00 1.74 1.67 0.00 1.41 0.00 0.00 0.75 0.00 0.00 2.42 0.00 0.00 2.69 0.00 0.00 0.00 0.00 0.86 1.19 7.81 30 T 8.38 4.55 4.26 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 0.00 0.00 0.00 1.30 0.00 0.00 31 Y 9.19 4.36 0.00 3.12 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 9.18 3.85 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 0.00 0.00 0.00 33 N 7.60 5.04 0.00 2.99 3.08 0.00 0.00 6.37 7.54 0.00 0.00 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 K 8.35 3.96 0.00 1.88 1.92 0.00 1.78 0.00 0.00 1.84 0.00 0.00 3.07 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.54 1.52 7.81 35 C 8.26 5.11 0.00 3.22 3.34 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 0.00 36 N 8.80 4.34 0.00 3.25 3.07 0.00 0.00 6.63 7.69 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 37 F 8.38 3.45 0.00 3.00 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 C 8.30 3.81 0.00 1.54 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 39 N 7.92 4.30 0.00 3.02 2.89 0.00 0.00 6.82 7.87 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 40 A 7.76 3.89 1.21 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 0.00 0.00 41 V 6.98 3.16 1.84 0.00 0.00 0.00 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 0.11 0.00 0.00 42 V 7.41 3.49 2.30 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 0.75 0.00 0.00 1.03 0.00 0.00 43 E 8.21 4.20 0.00 2.05 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 2.31 2.32 0.00 44 S 8.05 4.40 0.00 4.03 4.10 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 0.00 0.00 0.00 0.00 45 N 9.09 3.98 0.00 2.80 2.91 0.00 0.00 7.22 7.84 0.00 0.00 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 G 8.44 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 47 T 7.28 4.21 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 1.23 0.00 0.00 48 L 7.72 4.25 0.00 1.48 1.36 0.99 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 49 T 8.52 4.88 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 1.21 0.00 0.00 50 L 8.56 4.34 0.00 1.14 1.37 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 51 S 8.72 4.64 0.00 3.86 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 52 H 7.20 4.42 0.00 3.20 3.36 0.00 5.64 0.00 0.00 0.00 0.00 6.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 F 8.88 4.46 0.00 3.04 2.94 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 0.00 0.00 0.00 54 G 8.54 3.96 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 0.00 0.00 0.00 55 K 8.08 4.21 0.00 1.95 1.91 0.00 1.65 0.00 0.00 1.79 0.00 0.00 2.86 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.51 7.81 56 C 8.76 4.54 0.00 3.00 3.08 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 0.00 0.00 0.00 0.00