NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3164 8.1633 120.3527 56.5703 33.3240 175.4872 2 I 3.5099 8.4294 123.0922 61.7935 34.4586 172.7364 3 G 3.8436 7.6500 108.0449 45.2180 0.0000 173.9819 4 D 4.6085 7.9372 119.4803 54.5123 40.0485 174.5602 5 Y 4.9082 7.7725 128.7132 57.1547 39.7427 175.1249 6 Y 4.1292 7.9197 114.6251 57.1737 38.7785 176.3719 7 I 3.3871 8.1679 123.9911 63.7886 36.9863 174.8447 8 N 3.9973 7.2726 118.7216 50.3285 39.6104 177.6202 9 A 3.4351 7.5445 124.9997 52.6657 17.5909 177.8102 10 S 4.4955 8.4759 110.3713 57.7328 65.2625 172.7103 11 A 4.3981 8.3535 131.7477 51.0943 20.7002 176.9770 12 L 4.2359 8.4273 113.0920 55.5138 39.9283 175.8634 13 N 4.6689 8.2577 120.5788 54.4695 40.0420 177.3896 14 V 3.6547 7.8015 116.9970 65.4717 32.0681 175.2948 15 R 4.2888 7.6793 115.6031 56.3043 34.0283 175.5660 16 S 4.0206 9.3186 112.3631 59.0564 61.5639 170.3839 17 G 4.0097 7.4616 105.0976 46.0452 0.0000 174.1734 18 E 4.0341 8.1170 120.0129 57.6985 30.3491 177.4878 19 G 4.0820 8.1111 104.1806 45.6431 0.0000 173.8602 20 T 4.3638 7.8081 115.1735 64.8356 69.5392 175.4609 21 N 4.7136 7.7321 120.2159 51.8333 39.6685 173.3453 22 Y 4.4819 7.8059 117.6394 56.6794 38.7514 176.7102 23 R 4.4070 7.2916 119.0457 56.5057 30.9567 176.9229 24 I 3.8255 7.5750 117.4959 64.6766 37.3564 175.4494 25 I 4.5873 7.1970 116.6734 59.0668 42.0080 175.6247 26 G 4.1557 8.4932 109.7867 46.3928 0.0000 175.8361 27 A 4.7693 8.9490 132.2258 49.4151 20.9042 177.0853 28 L 4.5690 7.9473 125.0104 54.6921 40.6111 173.1784 29 P 4.4980 0.0000 0.0000 62.4447 33.6609 172.7853 30 Q 3.2845 9.5108 125.4389 59.4637 27.3736 171.3989 31 G 4.1216 9.0586 113.5612 45.5999 0.0000 172.2090 32 Q 4.4570 7.4232 117.0096 54.0878 31.0823 174.6921 33 K 4.1357 8.2039 119.0485 57.0148 33.1548 173.0989 34 V 3.5498 8.5670 129.5724 62.5573 32.2315 170.7265 35 Q 4.6301 8.1757 122.9497 54.1261 31.9092 174.4785 36 V 3.8282 8.1602 111.6184 61.3854 32.0425 176.6161 37 I 3.9539 8.6377 127.4320 62.7570 37.6119 176.3433 38 S 4.5899 7.2470 111.3506 57.5122 64.8271 174.6374 39 E 4.5732 8.7922 122.3696 56.0910 30.1316 175.9753 40 N 4.7464 9.3917 121.8063 52.9051 41.0710 174.5768 41 S 3.9657 9.1082 118.9644 58.2294 61.2331 169.1474 42 G 3.6942 7.2904 110.8106 46.2595 0.0000 174.7381 43 W 5.2172 7.9216 120.6850 55.9919 31.1208 175.3700 44 S 5.1492 9.3690 118.1365 57.3606 64.6469 173.8377 45 K 4.2930 9.2332 124.5455 55.8311 33.1383 176.0921 46 I 4.8326 8.0751 117.4548 58.9263 41.3687 173.8944 47 N 4.9449 8.8068 122.5828 52.3835 40.9857 173.6320 48 Y 4.3286 9.0894 129.7083 56.5546 38.0352 174.5317 49 N 4.0713 9.0651 127.8789 54.0760 37.1906 174.8632 50 G 3.9987 8.3191 106.9320 44.7447 0.0000 173.5750 51 Q 4.5618 7.6957 118.5289 54.7262 30.1517 175.0439 52 T 4.6099 8.3188 119.0197 63.1811 69.7809 173.7753 53 G 4.1558 8.1190 109.5179 46.0594 0.0000 171.3956 54 Y 5.2882 8.4232 116.5680 56.0935 41.8236 175.1971 55 I 4.3245 8.3464 115.1171 58.7017 42.2189 174.3573 56 G 4.1950 8.2200 110.3473 46.1674 0.0000 174.8735 57 T 4.1794 8.2485 119.5268 65.3131 68.8873 175.9544 58 R 4.1979 8.1814 121.3794 58.5153 30.4149 175.7467 59 Y 4.9037 7.7487 114.5524 56.1898 40.3754 175.3785 60 L 4.6379 8.2250 121.9683 54.0138 46.9274 174.5912 61 S 4.9506 8.2059 114.9557 57.1724 63.7265 173.3034 62 K 4.4377 8.6941 123.2737 57.4021 37.3175 174.9151 63 L 4.3661 8.7204 122.2350 55.1516 42.0357 176.3293 64 E 4.3134 7.9800 115.4193 56.6435 30.5951 175.6053 65 H 3.9275 8.6168 112.4356 56.8367 25.7840 174.4104 66 H 4.7119 7.8369 114.5746 54.7230 29.6930 174.4646 67 H 4.5937 8.6034 120.4513 55.5224 29.6258 174.5536 68 H 4.7665 8.2805 117.1009 56.0469 29.1018 173.2078 69 H 3.7366 8.6760 124.1129 58.1021 27.1351 173.5228 70 H 4.2146 8.3701 122.6213 56.1171 30.6101 174.3383 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 8.16 4.32 0.00 2.08 2.01 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 2.59 2.59 0.00 2 I 8.43 3.51 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.66 0.92 0.00 0.00 3 G 7.65 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 4 D 7.94 4.61 0.00 2.78 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 5 Y 7.77 4.91 0.00 2.73 2.72 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 0.00 0.00 0.00 6 Y 7.92 4.13 0.00 2.93 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 I 8.17 3.39 1.22 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.16 0.74 0.00 0.00 8 N 7.27 4.00 0.00 2.80 2.68 0.00 0.00 7.09 9.28 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 9 A 7.54 3.44 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 10 S 8.48 4.50 0.00 3.88 3.83 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 0.00 0.00 0.00 0.00 11 A 8.35 4.40 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.43 4.24 0.00 1.59 1.81 0.88 0.88 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 13 N 8.26 4.67 0.00 2.71 2.87 0.00 0.00 7.15 7.72 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 14 V 7.80 3.65 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 0.55 0.00 0.00 0.95 0.00 0.00 15 R 7.68 4.29 0.00 1.69 1.75 0.00 3.15 0.00 0.00 2.96 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.36 0.00 16 S 9.32 4.02 0.00 4.18 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 17 G 7.46 4.01 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 0.00 0.00 0.00 18 E 8.12 4.03 0.00 1.66 1.24 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 1.99 2.04 0.00 19 G 8.11 4.08 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 0.00 0.00 0.00 20 T 7.81 4.36 4.07 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 0.00 0.00 1.33 0.00 0.00 21 N 7.73 4.71 0.00 2.53 2.60 0.00 0.00 6.76 7.43 0.00 0.00 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 Y 7.81 4.48 0.00 2.94 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 23 R 7.29 4.41 0.00 1.37 1.77 0.00 3.18 0.00 0.00 3.12 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.54 0.00 24 I 7.58 3.83 1.77 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 1.35 0.55 0.84 0.00 0.00 25 I 7.20 4.59 1.46 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.34 0.01 0.00 0.00 26 G 8.49 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.95 4.77 1.25 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 0.00 0.00 0.00 28 L 7.95 4.57 0.00 1.74 1.69 1.13 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 29 P 0.00 4.50 0.00 2.19 2.11 0.00 3.66 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.06 0.00 30 Q 9.51 3.28 0.00 2.19 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.76 0.00 0.00 0.00 0.00 0.00 2.25 2.41 0.00 31 G 9.06 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 7.42 4.46 0.00 2.22 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 7.20 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 33 K 8.20 4.14 0.00 1.66 1.60 0.00 1.77 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.30 1.37 7.81 34 V 8.57 3.55 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 0.98 0.00 0.00 0.76 0.00 0.00 35 Q 8.18 4.63 0.00 2.13 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.72 0.00 0.00 0.00 0.00 0.00 2.21 2.35 0.00 36 V 8.16 3.83 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 0.71 0.00 0.00 0.92 0.00 0.00 37 I 8.64 3.95 1.94 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.46 0.91 0.00 0.00 38 S 7.25 4.59 0.00 3.96 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 39 E 8.79 4.57 0.00 2.01 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 2.31 2.37 0.00 40 N 9.39 4.75 0.00 2.81 2.86 0.00 0.00 6.78 8.17 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 41 S 9.11 3.97 0.00 3.99 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 42 G 7.29 3.69 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 0.00 0.00 0.00 43 W 7.92 5.22 0.00 3.40 3.25 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 0.00 44 S 9.37 5.15 0.00 3.76 3.79 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.23 4.29 0.00 1.83 1.67 0.00 0.99 0.00 0.00 1.71 0.00 0.00 2.83 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.57 1.58 7.81 46 I 8.08 4.83 1.88 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.98 0.95 0.00 0.00 47 N 8.81 4.94 0.00 2.67 2.71 0.00 0.00 6.84 7.53 0.00 0.00 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 Y 9.09 4.33 0.00 2.98 2.80 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 49 N 9.07 4.07 0.00 2.34 2.62 0.00 0.00 7.44 7.91 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 50 G 8.32 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 Q 7.70 4.56 0.00 2.22 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.02 6.87 0.00 0.00 0.00 0.00 0.00 2.54 2.45 0.00 52 T 8.32 4.61 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 1.12 0.00 0.00 53 G 8.12 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.42 5.29 0.00 2.84 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 55 I 8.35 4.32 1.76 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.79 0.87 0.00 0.00 56 G 8.22 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 57 T 8.25 4.18 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 58 R 8.18 4.20 0.00 2.17 2.19 0.00 3.26 0.00 0.00 3.52 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.85 0.00 59 Y 7.75 4.90 0.00 2.76 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 60 L 8.23 4.64 0.00 1.48 1.52 0.84 0.85 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 61 S 8.21 4.95 0.00 3.86 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 62 K 8.69 4.44 0.00 1.81 1.89 0.00 1.46 0.00 0.00 1.64 0.00 0.00 3.07 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.24 1.58 7.81 63 L 8.72 4.37 0.00 1.57 1.76 0.93 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 64 E 7.98 4.31 0.00 2.14 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 0.00 2.45 2.37 0.00 65 H 8.62 3.93 0.00 3.28 3.46 0.00 5.88 0.00 0.00 0.00 0.00 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 H 7.84 4.71 0.00 3.22 3.43 0.00 5.71 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 67 H 8.60 4.59 0.00 3.13 3.21 0.00 5.88 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.28 4.77 0.00 3.28 3.43 0.00 5.65 0.00 0.00 0.00 0.00 7.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 H 8.68 3.74 0.00 3.34 3.45 0.00 5.87 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 H 8.37 4.21 0.00 3.20 3.21 0.00 5.81 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00