NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4736 8.3049 118.1943 55.1358 32.9220 176.5733 2 E 3.9457 7.6614 121.9066 59.0449 29.4767 174.6543 3 A 4.2624 7.9021 127.6589 51.9503 25.6808 177.5341 4 V 4.4303 6.7486 105.1318 59.3742 33.8990 176.3593 5 D 4.3358 8.4434 122.8250 56.6581 39.4810 177.4018 6 A 4.0297 7.7647 122.1321 54.5922 18.4727 179.4908 7 N 4.2501 8.0082 114.7077 56.6789 38.9391 177.5244 8 S 4.2111 7.9899 114.1631 60.9577 62.5048 175.9388 9 L 3.9311 8.0820 123.1411 58.1004 41.8691 178.8579 10 A 4.1519 8.0592 120.3510 54.5446 17.9040 179.3873 11 Q 3.8868 7.6120 117.3409 59.1072 29.3572 177.5053 12 A 3.9368 7.8229 121.6372 54.9503 18.1631 179.5733 13 K 3.9532 7.6761 115.4386 60.0209 33.0841 178.9098 14 E 3.7870 8.1971 119.6907 58.8957 29.7150 179.0503 15 A 4.2260 9.2119 120.9699 54.6112 18.4772 179.4658 16 A 4.1588 7.8607 119.3873 54.8805 18.4137 179.7824 17 I 3.9229 8.6207 112.6141 63.8642 37.7670 178.4633 18 K 3.9627 7.7431 118.9224 59.4588 31.7388 179.0815 19 E 3.9161 8.1495 118.4068 59.2215 29.5607 178.8582 20 L 3.8939 7.7149 119.2034 57.9175 41.8660 178.9051 21 K 4.0508 7.9457 118.9951 59.1953 32.3179 178.3290 22 Q 4.0516 8.1889 119.3298 58.8737 28.9718 177.2630 23 Y 4.3695 8.4434 118.2430 60.7123 38.2775 176.5163 24 G 4.0758 8.4546 104.8342 45.1058 0.0000 173.6129 25 I 3.8272 7.8622 120.2289 61.1558 37.7088 175.4333 26 G 3.7260 8.1996 109.4784 45.1804 0.0000 174.8295 27 D 4.3579 8.5576 120.9526 56.7006 40.6610 178.2763 28 Y 4.0792 7.9419 120.2465 61.3364 38.6084 177.9737 29 Y 4.4202 7.3187 117.0805 60.5224 37.7530 178.0864 30 I 3.8869 7.6350 114.1632 63.5205 37.8230 178.3471 31 K 3.8981 8.3700 120.7915 59.0774 31.9554 179.1158 32 L 3.9247 8.1176 118.8451 58.7278 40.2179 179.3718 33 I 3.8576 7.3144 120.3436 64.4447 37.0531 177.5699 34 N 4.5258 7.4935 116.1545 56.7022 38.7021 175.9318 35 N 4.4078 7.8358 116.7012 54.9941 39.3165 175.0661 36 A 4.1871 7.6239 122.9527 52.3409 19.1401 177.1209 37 K 4.3357 8.5342 119.1554 57.9501 33.7954 177.4226 38 T 4.5964 7.4842 111.1935 61.0028 70.3099 174.2419 39 V 4.2579 8.0529 114.4825 62.7741 34.6713 177.0943 40 E 3.9520 8.5249 120.7273 59.2377 29.1161 178.8634 41 G 3.7838 7.9972 104.4546 46.7462 0.0000 175.9046 42 V 3.5947 7.8194 121.0767 65.8994 31.6919 177.9739 43 E 4.0295 8.0670 117.0234 59.6151 29.6541 179.0790 44 S 4.2045 7.7280 114.1189 60.3804 62.9564 176.0762 45 L 3.9070 8.0688 123.6595 57.8303 41.4160 179.3463 46 K 3.8779 7.6891 118.2000 59.6694 32.2607 178.4997 47 N 4.2769 8.0465 116.8748 56.5443 38.8242 176.3062 48 E 3.9770 8.4839 121.4358 58.8504 29.3555 178.5739 49 I 3.6751 7.5646 113.1804 63.7665 37.2374 178.2010 50 L 3.9336 7.7367 120.0981 57.1964 41.5909 179.0720 51 K 4.0918 7.5536 116.9440 58.3221 33.1192 177.4851 52 A 4.6364 7.0984 120.1449 51.0032 19.5035 175.8056 53 L 4.1950 7.9453 126.8529 56.8428 43.4336 176.3818 54 P 4.5977 0.0000 0.0000 62.4171 29.0792 174.5374 55 T 4.5131 7.2498 112.0354 60.3027 71.8201 175.3742 56 E 4.1529 8.4979 119.7956 56.7304 29.5985 177.0178 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 4.47 0.00 2.14 2.23 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 2.46 2.57 0.00 2 E 7.66 3.95 0.00 2.15 2.04 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 2.31 2.42 0.00 3 A 7.90 4.26 1.19 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 4 V 6.75 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 0.85 0.00 0.00 0.93 0.00 0.00 5 D 8.44 4.34 0.00 2.94 2.92 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 6 A 7.76 4.03 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.01 4.25 0.00 2.74 2.87 0.00 0.00 6.80 7.57 0.00 0.00 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 S 7.99 4.21 0.00 3.93 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 9 L 8.08 3.93 0.00 1.99 1.81 0.97 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 10 A 8.06 4.15 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.61 3.89 0.00 2.24 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.66 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 12 A 7.82 3.94 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 13 K 7.68 3.95 0.00 2.06 2.07 0.00 1.35 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.54 1.59 7.81 14 E 8.20 3.79 0.00 2.05 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 0.00 2.35 2.55 0.00 15 A 9.21 4.23 1.28 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 0.00 0.00 0.00 16 A 7.86 4.16 1.43 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 0.00 0.00 0.00 0.00 0.00 0.00 17 I 8.62 3.92 1.90 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 1.78 0.80 1.03 0.00 0.00 18 K 7.74 3.96 0.00 2.04 1.91 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.46 1.49 7.81 19 E 8.15 3.92 0.00 2.28 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 0.00 2.59 2.33 0.00 20 L 7.71 3.89 0.00 1.98 1.75 1.05 0.54 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 21 K 7.95 4.05 0.00 1.83 1.97 0.00 1.85 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.45 7.81 22 Q 8.19 4.05 0.00 2.17 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.71 0.00 0.00 0.00 0.00 0.00 2.22 2.32 0.00 23 Y 8.44 4.37 0.00 3.16 2.95 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 0.00 0.00 0.00 0.00 24 G 8.45 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 25 I 7.86 3.83 2.02 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.90 1.18 0.00 0.00 26 G 8.20 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.56 4.36 0.00 2.77 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 28 Y 7.94 4.08 0.00 2.68 2.40 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.32 4.42 0.00 3.03 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 30 I 7.64 3.89 1.90 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 1.79 0.92 1.01 0.00 0.00 31 K 8.37 3.90 0.00 1.78 1.80 0.00 1.69 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.66 1.56 7.81 32 L 8.12 3.92 0.00 1.64 1.96 0.95 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 33 I 7.31 3.86 2.11 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.81 0.92 0.00 0.00 34 N 7.49 4.53 0.00 2.78 2.85 0.00 0.00 7.30 7.67 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 35 N 7.84 4.41 0.00 2.69 2.93 0.00 0.00 7.11 9.20 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 36 A 7.62 4.19 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.53 4.34 0.00 1.75 1.86 0.00 1.74 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.37 1.40 7.81 38 T 7.48 4.60 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 39 V 8.05 4.26 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 0.70 0.00 0.00 0.97 0.00 0.00 40 E 8.52 3.95 0.00 2.05 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 0.00 2.38 2.41 0.00 41 G 8.00 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 0.00 0.00 0.00 42 V 7.82 3.59 2.22 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 1.13 0.00 0.00 0.97 0.00 0.00 43 E 8.07 4.03 0.00 2.24 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 2.55 2.53 0.00 44 S 7.73 4.20 0.00 4.12 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 0.00 45 L 8.07 3.91 0.00 1.84 1.75 0.90 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 46 K 7.69 3.88 0.00 1.97 1.82 0.00 1.71 0.00 0.00 1.61 0.00 0.00 3.05 0.00 0.00 3.29 0.00 0.00 0.00 0.00 1.48 1.82 7.81 47 N 8.05 4.28 0.00 3.01 2.80 0.00 0.00 6.92 7.03 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 48 E 8.48 3.98 0.00 2.13 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 2.24 2.26 0.00 49 I 7.56 3.68 1.42 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.57 0.67 0.00 0.00 50 L 7.74 3.93 0.00 1.67 1.45 0.92 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 51 K 7.55 4.09 0.00 1.86 1.84 0.00 1.67 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.44 1.66 7.81 52 A 7.10 4.64 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 53 L 7.95 4.19 0.00 1.57 1.70 0.85 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 54 P 0.00 4.60 0.00 2.21 2.08 0.00 3.69 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 1.97 1.94 0.00 55 T 7.25 4.51 4.23 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 0.00 0.00 0.00 1.24 0.00 0.00 56 E 8.50 4.15 0.00 1.98 1.90 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 2.31 2.30 0.00