NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 V 4.0270 8.0544 120.3925 62.4069 32.4591 175.8254 10 N 4.2830 8.5769 116.8006 52.9383 39.2038 170.4973 11 V 3.9860 9.2093 118.7306 62.6772 32.7821 176.0120 12 Q 4.5741 9.9164 118.0651 55.6331 30.1339 176.3553 13 R 4.5781 7.5542 118.2003 53.3860 29.8806 174.3916 14 P 4.3054 0.0000 0.0000 65.1827 31.8601 178.0174 15 L 4.1294 7.8573 117.4964 56.4409 41.5325 178.4816 16 D 4.4372 7.9475 119.9206 57.1796 40.3694 178.1496 17 A 3.9420 7.8133 121.1967 55.1561 18.2195 179.7230 18 L 3.8977 7.7323 117.8570 57.6938 41.4169 179.7983 19 G 3.9008 8.2606 105.8603 47.4693 0.0000 174.6089 20 N 4.9239 7.3684 114.9018 53.5989 38.6645 175.5444 21 S 4.6534 7.9820 114.4740 57.4838 65.1944 173.8495 22 L 4.1368 7.5624 121.8292 56.5457 41.5886 177.1010 23 N 4.4302 9.3229 119.9491 53.6879 36.8398 173.9333 24 S 4.9123 7.9528 114.7651 56.0340 66.4569 171.5331 25 P 5.0178 0.0000 0.0000 62.6445 32.5104 176.0295 26 V 4.8175 9.1698 116.2852 59.6686 36.8125 174.3437 27 I 4.8154 9.1068 121.9823 59.8442 40.2907 174.9355 28 I 4.6042 9.4752 129.8713 59.6767 39.0898 174.6037 29 K 4.6185 8.4602 129.5300 54.8089 33.4671 175.5657 30 L 4.9621 8.9672 127.8467 52.8278 44.2498 176.6174 31 K 4.0871 8.4447 120.7142 57.8941 32.3842 178.1830 32 G 3.8375 8.5815 109.8568 45.2183 0.0000 174.0330 33 D 4.6721 7.8169 117.6404 53.9919 39.3926 174.5039 34 R 4.2302 7.6281 120.0438 56.4468 31.5313 174.9025 35 E 5.3713 8.4478 122.8224 54.7153 33.6413 174.9518 36 F 5.0502 9.4991 120.7738 55.7825 43.6370 173.7518 37 R 4.9402 9.0898 122.7914 54.3521 33.7009 175.0032 38 G 4.0247 7.7307 109.9087 46.7429 0.0000 170.8130 39 V 4.8739 7.5747 120.1820 60.8177 33.3239 175.5637 40 L 4.4411 8.6432 131.2043 55.4754 42.5893 177.0622 41 K 4.7931 9.1901 124.2022 55.3625 34.2955 175.8392 42 S 4.8942 7.7319 115.5429 58.5169 65.1277 175.5023 43 F 5.7494 7.8881 114.1402 57.6273 40.2357 171.8132 44 D 4.7906 8.2264 117.9163 50.9828 42.4410 175.8265 45 L 4.2131 8.5666 118.3909 59.1057 40.0094 177.6522 46 H 4.5791 8.2845 114.2011 55.5774 29.0198 175.7157 47 M 3.3881 8.6607 118.2952 56.0351 30.0458 176.5656 48 N 4.9678 8.4166 117.1375 53.5981 39.8813 174.1370 49 L 5.0975 8.9295 121.2040 54.6809 44.7441 174.2971 50 V 4.8131 8.5272 120.2627 61.2950 33.7117 174.3263 51 L 5.2586 9.1013 127.9401 53.1683 44.6953 175.1668 52 N 5.1355 8.9284 119.3748 51.7428 41.7111 174.3553 53 D 4.3514 8.4264 119.4140 55.2606 38.8526 173.7283 54 A 4.9774 8.1070 120.8718 51.3950 21.1593 177.8390 55 E 4.9837 9.3465 118.3234 54.4309 33.5211 174.2067 56 E 3.7521 9.0121 124.9388 55.5858 30.2861 175.4060 57 L 5.1275 8.4764 127.1965 53.3543 45.0465 175.8239 58 E 4.6413 8.6908 120.2470 56.2150 33.0231 175.3690 59 D 4.4313 10.1371 122.6175 54.0493 38.5368 174.3619 60 G 3.9058 8.6464 104.6496 46.1150 0.0000 173.3065 61 E 4.5795 8.7608 120.4800 53.6255 31.6714 175.9442 62 V 3.9971 8.4180 124.1476 63.6328 31.9899 175.3397 63 T 4.6748 8.5231 114.4975 61.0728 70.5263 174.1081 64 R 4.3496 7.5806 119.0895 55.6126 34.7940 173.7166 65 R 4.7355 8.7658 123.8796 54.9638 30.5703 175.8336 66 L 4.2167 8.7304 124.9949 53.9223 42.7183 179.3334 67 G 3.9793 8.3102 106.4280 45.7529 0.0000 173.3680 68 T 4.8065 8.3821 121.3117 63.4441 69.3094 174.3793 69 V 4.5244 9.0114 125.0700 60.1069 35.4123 173.4665 70 L 5.0258 8.5640 125.4653 53.8035 43.3499 175.1582 71 I 4.3546 8.5207 128.2131 59.4015 39.4461 175.7114 72 R 4.4705 8.4824 126.4303 55.6880 30.8327 177.8833 73 G 3.8208 9.2246 111.9272 47.9855 0.0000 174.9999 74 D 4.2944 8.1605 118.3872 57.0457 41.3227 177.0085 75 N 4.5504 7.9562 115.5371 54.7500 39.0747 175.4043 76 I 4.0509 7.5572 119.7589 61.5324 37.7631 175.5031 77 V 4.2845 8.7335 125.1180 64.6030 32.7304 175.1314 78 Y 4.9682 7.0874 115.6662 56.2040 41.2259 173.2271 79 I 5.3201 8.4987 120.4560 59.7376 40.5344 175.0495 80 S 4.8291 9.0118 120.4432 56.3502 66.8996 173.6184 81 R 4.3805 8.6342 119.9402 56.6842 30.7690 176.0809 82 G 4.1495 8.3190 108.6410 45.3207 0.0000 172.7412 83 K 4.2668 8.5128 119.9178 56.4072 32.3310 175.9679 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 9 V 8.05 4.03 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 1.02 0.00 0.00 0.94 0.00 0.00 10 N 8.58 4.28 0.00 2.85 2.68 0.00 0.00 6.95 6.83 0.00 0.00 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 9.21 3.99 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 0.76 0.00 0.00 0.93 0.00 0.00 12 Q 9.92 4.57 0.00 2.11 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 7.09 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 13 R 7.55 4.58 0.00 1.94 2.00 0.00 3.14 0.00 0.00 3.24 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.53 0.00 14 P 0.00 4.31 0.00 2.25 2.30 0.00 3.76 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.05 0.00 15 L 7.86 4.13 0.00 1.82 1.86 0.93 1.27 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 16 D 7.95 4.44 0.00 2.75 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.81 3.94 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 18 L 7.73 3.90 0.00 1.04 0.29 0.28 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 19 G 8.26 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.37 4.92 0.00 2.91 2.85 0.00 0.00 6.77 7.45 0.00 0.00 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 S 7.98 4.65 0.00 3.94 3.78 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 0.00 0.00 0.00 22 L 7.56 4.14 0.00 1.77 1.69 1.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 23 N 9.32 4.43 0.00 2.88 3.00 0.00 0.00 6.92 7.27 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 24 S 7.95 4.91 0.00 3.91 3.75 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 25 P 0.00 5.02 0.00 2.31 1.97 0.00 3.54 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.12 0.00 26 V 9.17 4.82 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 0.95 0.00 0.00 0.98 0.00 0.00 27 I 9.11 4.82 2.08 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 1.27 0.74 1.02 0.00 0.00 28 I 9.48 4.60 1.95 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 1.17 0.99 0.81 0.00 0.00 29 K 8.46 4.62 0.00 0.79 0.74 0.00 1.51 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.70 1.08 7.81 30 L 8.97 4.96 0.00 1.72 1.52 0.70 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 31 K 8.44 4.09 0.00 1.72 1.73 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.46 1.62 7.81 32 G 8.58 3.84 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 0.00 0.00 0.00 33 D 7.82 4.67 0.00 2.83 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 34 R 7.63 4.23 0.00 1.97 1.93 0.00 3.57 0.00 0.00 3.41 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 1.70 0.00 35 E 8.45 5.37 0.00 1.78 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 2.18 2.24 0.00 36 F 9.50 5.05 0.00 2.89 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 37 R 9.09 4.94 0.00 1.86 1.71 0.00 3.30 0.00 0.00 3.18 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.56 0.00 38 G 7.73 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 0.00 0.00 0.00 39 V 7.57 4.87 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.95 0.00 0.00 40 L 8.64 4.44 0.00 1.86 1.72 1.10 0.50 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 41 K 9.19 4.79 0.00 1.66 1.80 0.00 1.89 0.00 0.00 1.77 0.00 0.00 2.96 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.54 1.51 7.81 42 S 7.73 4.89 0.00 3.83 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 43 F 7.89 5.75 0.00 3.10 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 D 8.23 4.79 0.00 2.78 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.57 4.21 0.00 1.70 1.83 0.79 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 46 H 8.28 4.58 0.00 3.37 3.35 0.00 5.73 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 M 8.66 3.39 0.00 2.14 2.22 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.48 0.00 48 N 8.42 4.97 0.00 3.02 2.75 0.00 0.00 6.54 6.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 L 8.93 5.10 0.00 1.92 1.82 0.91 0.64 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 50 V 8.53 4.81 2.11 0.00 0.00 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 51 L 9.10 5.26 0.00 1.62 1.58 1.03 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 52 N 8.93 5.14 0.00 2.72 2.71 0.00 0.00 7.18 7.59 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 53 D 8.43 4.35 0.00 2.77 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 54 A 8.11 4.98 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.35 4.98 0.00 1.94 1.97 0.00 0.00 0.00 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 2.17 0.00 56 E 9.01 3.75 0.00 1.63 1.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.47 0.00 57 L 8.48 5.13 0.00 1.57 1.48 0.84 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.69 4.64 0.00 1.95 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 2.16 2.18 0.00 59 D 10.14 4.43 0.00 2.84 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 60 G 8.65 3.91 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 0.00 0.00 0.00 61 E 8.76 4.58 0.00 2.00 1.81 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 2.31 2.34 0.00 62 V 8.42 4.00 2.05 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 0.81 0.00 0.00 0.95 0.00 0.00 63 T 8.52 4.67 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 1.22 0.00 0.00 64 R 7.58 4.35 0.00 1.61 1.75 0.00 3.24 0.00 0.00 3.32 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.53 0.00 65 R 8.77 4.74 0.00 1.67 1.87 0.00 3.18 0.00 0.00 3.22 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 66 L 8.73 4.22 0.00 1.61 1.76 1.13 1.02 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 G 8.31 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 68 T 8.38 4.81 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 1.29 0.00 0.00 69 V 9.01 4.52 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 0.89 0.00 0.00 0.96 0.00 0.00 70 L 8.56 5.03 0.00 1.64 1.60 0.97 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 71 I 8.52 4.35 1.76 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.35 0.67 0.00 0.00 72 R 8.48 4.47 0.00 1.82 1.82 0.00 3.11 0.00 0.00 3.31 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.59 0.00 73 G 9.22 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 74 D 8.16 4.29 0.00 2.61 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 75 N 7.96 4.55 0.00 2.67 2.78 0.00 0.00 6.89 8.64 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 76 I 7.56 4.05 1.98 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 1.09 0.39 0.89 0.00 0.00 77 V 8.73 4.28 2.01 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 0.87 0.00 0.00 0.94 0.00 0.00 78 Y 7.09 4.97 0.00 2.99 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 79 I 8.50 5.32 1.88 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 1.40 0.69 0.90 0.00 0.00 80 S 9.01 4.83 0.00 3.84 3.92 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 0.00 0.00 0.00 81 R 8.63 4.38 0.00 1.72 1.90 0.00 3.35 0.00 0.00 3.23 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 82 G 8.32 4.15 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 0.00 0.00 0.00 83 K 8.51 4.27 0.00 1.72 1.68 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.82 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.34 1.35 7.81