NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3629 8.1476 120.3264 56.3351 32.2749 174.8369 2 K 3.3768 9.5700 117.0213 56.8497 32.5346 174.5835 3 A 4.3780 8.9581 132.3161 52.5047 18.1998 181.4552 4 K 4.0193 7.8173 114.0811 58.7631 32.4569 178.2705 5 E 4.0880 8.2188 118.8502 58.2325 30.0706 177.0252 6 L 4.7809 7.5666 116.5087 54.4571 42.2861 178.1447 7 R 4.1992 8.1078 117.7781 57.7982 30.0123 177.5328 8 E 4.0926 7.9927 115.5791 57.7381 29.9904 177.1322 9 K 4.0838 7.6239 121.9581 56.1555 32.6629 176.8070 10 S 4.2643 8.7752 121.1054 60.1901 62.7269 174.4035 11 V 4.4317 7.3995 118.4884 59.2997 33.8924 175.2303 12 E 4.2635 8.5260 122.8143 55.9010 30.3001 177.6497 13 E 4.1215 8.6106 118.9980 58.7608 29.2035 179.0961 14 L 4.1604 8.0842 118.3442 57.5481 41.6847 178.3478 15 N 4.4839 7.9485 116.2721 56.8811 39.0753 173.9213 16 T 4.4543 7.6855 114.7803 61.7527 74.4895 174.9528 17 E 4.0553 8.2511 121.2822 58.8039 29.0882 178.8690 18 L 3.8755 8.2875 120.7262 58.9279 40.1443 179.1302 19 L 4.2094 7.7696 120.3212 57.1466 42.1522 177.8863 20 N 4.2776 8.1606 115.4608 56.7608 38.9562 176.0648 21 L 4.2415 8.5241 118.3859 56.1054 42.0663 177.9479 22 L 4.6327 7.3013 118.1031 54.8157 43.6128 178.3187 23 R 4.1428 8.3699 119.4114 59.9620 29.9629 177.9980 24 E 3.8140 8.1363 118.3207 59.5714 29.4659 178.6001 25 Q 3.8850 7.2979 117.7767 57.9527 28.9551 177.1200 26 F 4.8443 7.7321 116.2957 57.2793 40.8271 175.8807 27 N 4.8214 8.0124 114.6917 54.1909 40.0724 174.9927 28 L 4.6676 8.4018 117.1826 55.2900 45.0596 177.9960 29 R 4.4399 7.9758 115.0072 56.6441 29.5729 176.3781 30 M 4.4040 7.5994 116.8965 53.7645 33.4697 175.0892 31 Q 3.8124 8.6498 117.1757 57.7729 27.8970 176.1915 32 A 3.9830 9.0183 122.5582 52.8699 16.5124 178.0195 33 A 3.9529 7.3506 119.5466 55.4604 18.8235 179.7531 34 S 4.1571 8.5896 110.8057 58.9840 63.1384 174.9185 35 G 4.0329 6.2153 104.7275 45.9346 0.0000 171.0005 36 Q 4.6366 9.1126 113.4615 56.3607 33.6817 175.0656 37 L 4.7207 7.8801 116.2068 54.5946 43.4836 176.3338 38 Q 4.5743 7.8165 112.0808 56.0501 33.3119 173.4795 39 Q 4.6487 7.6112 117.5136 54.7020 31.9050 173.0012 40 S 4.6611 7.8139 115.6404 58.8290 70.0800 175.5315 41 H 4.7200 7.8596 115.3542 54.8023 29.6215 178.2285 42 L 3.4557 7.5188 116.9341 55.7356 42.2880 175.6490 43 L 3.9344 7.6602 124.0054 57.9104 40.8478 177.6237 44 K 4.3479 7.7507 117.4997 58.1841 34.1306 176.5667 45 Q 4.2179 8.2869 116.8939 58.5261 28.8973 178.1873 46 V 4.2128 7.7561 112.7676 63.1868 33.5751 176.4342 47 R 4.3946 8.1210 118.3355 55.7916 30.0803 178.2664 48 R 4.1184 7.9266 120.5492 58.9979 29.8787 177.8417 49 D 4.3859 7.6970 118.1994 56.5512 38.7536 178.5076 50 V 3.5466 8.0417 118.8951 66.2739 31.2796 177.7388 51 A 4.1975 8.0696 119.9695 54.9962 18.0742 179.8448 52 R 3.9690 8.0481 117.0214 59.3828 30.0469 179.1156 53 V 3.5596 7.3296 118.3583 66.5540 31.1823 176.9986 54 K 3.7737 7.8693 117.3158 60.4871 31.7795 178.4365 55 T 3.7764 7.7537 108.8431 64.7744 68.8322 175.9947 56 L 3.9028 8.1654 123.2411 57.7700 42.0158 178.4684 57 L 3.9265 8.0929 120.3561 58.5941 41.9733 178.9435 58 N 4.3602 7.7859 115.7007 56.0414 38.3623 176.6251 59 E 3.8697 8.2785 120.8123 59.7872 29.3929 179.3621 60 K 3.9719 8.2021 117.0497 59.4644 32.3122 179.1445 61 A 4.2457 8.3838 119.9121 54.2092 18.3979 179.1004 62 G 3.7632 7.9469 102.7758 46.0373 0.0000 173.7557 63 A 4.1839 7.5982 128.4181 52.4397 18.3961 177.0545 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 8.15 4.36 0.00 2.10 2.09 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 2.59 2.54 0.00 2 K 9.57 3.38 0.00 2.05 1.96 0.00 1.54 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.32 1.50 7.81 3 A 8.96 4.38 1.46 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 0.00 0.00 4 K 7.82 4.02 0.00 1.76 1.91 0.00 1.76 0.00 0.00 1.63 0.00 0.00 2.83 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.44 7.81 5 E 8.22 4.09 0.00 1.96 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 0.00 2.29 2.39 0.00 6 L 7.57 4.78 0.00 1.75 1.59 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 7 R 8.11 4.20 0.00 1.80 1.98 0.00 3.37 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.62 0.00 8 E 7.99 4.09 0.00 2.07 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 0.00 2.27 2.29 0.00 9 K 7.62 4.08 0.00 1.89 1.76 0.00 1.80 0.00 0.00 1.73 0.00 0.00 2.92 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.54 1.38 7.81 10 S 8.78 4.26 0.00 3.87 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 11 V 7.40 4.43 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 0.83 0.00 0.00 0.93 0.00 0.00 12 E 8.53 4.26 0.00 2.10 1.93 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 2.40 2.39 0.00 13 E 8.61 4.12 0.00 2.06 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.46 0.00 14 L 8.08 4.16 0.00 1.61 1.77 0.93 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 15 N 7.95 4.48 0.00 2.85 3.00 0.00 0.00 6.92 7.35 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 16 T 7.69 4.45 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 1.22 0.00 0.00 17 E 8.25 4.06 0.00 2.24 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 2.40 2.43 0.00 18 L 8.29 3.88 0.00 1.83 2.10 0.93 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 19 L 7.77 4.21 0.00 1.74 1.71 0.93 1.04 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 20 N 8.16 4.28 0.00 2.75 2.86 0.00 0.00 7.00 7.78 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 21 L 8.52 4.24 0.00 1.68 1.71 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.30 4.63 0.00 1.80 1.80 1.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.37 4.14 0.00 2.06 2.00 0.00 3.19 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.80 0.00 24 E 8.14 3.81 0.00 2.03 1.88 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 2.28 2.36 0.00 25 Q 7.30 3.89 0.00 1.51 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.51 0.00 0.00 0.00 0.00 0.00 2.09 2.16 0.00 26 F 7.73 4.84 0.00 3.01 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 27 N 8.01 4.82 0.00 2.91 2.83 0.00 0.00 6.77 7.78 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 28 L 8.40 4.67 0.00 1.70 1.58 0.90 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 29 R 7.98 4.44 0.00 1.85 1.88 0.00 3.32 0.00 0.00 3.22 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.44 0.00 30 M 7.60 4.40 0.00 2.13 2.11 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.50 0.00 31 Q 8.65 3.81 0.00 2.18 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.12 0.00 0.00 0.00 0.00 0.00 2.45 2.43 0.00 32 A 9.02 3.98 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 33 A 7.35 3.95 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.59 4.16 0.00 3.95 4.04 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 35 G 6.22 4.03 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 0.00 0.00 0.00 36 Q 9.11 4.64 0.00 2.06 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.00 6.65 0.00 0.00 0.00 0.00 0.00 2.25 2.46 0.00 37 L 7.88 4.72 0.00 1.61 1.70 0.91 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 7.82 4.57 0.00 2.09 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.78 0.00 0.00 0.00 0.00 0.00 2.21 2.28 0.00 39 Q 7.61 4.65 0.00 2.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.82 0.00 0.00 0.00 0.00 0.00 2.19 2.36 0.00 40 S 7.81 4.66 0.00 3.29 3.31 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 41 H 7.86 4.72 0.00 3.18 3.24 0.00 5.78 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.52 3.46 0.00 1.76 1.53 0.97 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.66 3.93 0.00 1.67 1.79 0.90 1.12 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 7.75 4.35 0.00 1.70 1.81 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.31 1.41 7.81 45 Q 8.29 4.22 0.00 2.06 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.45 0.00 46 V 7.76 4.21 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 0.80 0.00 0.00 0.92 0.00 0.00 47 R 8.12 4.39 0.00 1.86 1.95 0.00 3.11 0.00 0.00 3.08 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.54 0.00 48 R 7.93 4.12 0.00 1.91 1.93 0.00 3.24 0.00 0.00 3.39 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.75 0.00 49 D 7.70 4.39 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 50 V 8.04 3.55 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 1.05 0.00 0.00 0.93 0.00 0.00 51 A 8.07 4.20 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 52 R 8.05 3.97 0.00 2.05 1.99 0.00 3.20 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 53 V 7.33 3.56 2.23 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 1.13 0.00 0.00 1.03 0.00 0.00 54 K 7.87 3.77 0.00 1.96 1.85 0.00 1.59 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.52 7.81 55 T 7.75 3.78 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 56 L 8.17 3.90 0.00 1.73 1.86 0.92 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 57 L 8.09 3.93 0.00 1.89 1.94 0.96 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 58 N 7.79 4.36 0.00 3.12 2.84 0.00 0.00 6.68 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 59 E 8.28 3.87 0.00 2.10 2.20 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 2.32 2.54 0.00 60 K 8.20 3.97 0.00 1.95 1.86 0.00 1.76 0.00 0.00 1.71 0.00 0.00 3.14 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.53 7.81 61 A 8.38 4.25 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 62 G 7.95 3.76 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 0.00 0.00 0.00 63 A 7.60 4.18 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