NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4307 8.1633 120.3481 55.3905 34.2519 177.3408 2 K 4.7707 8.1542 116.5875 58.2530 32.6946 176.1639 3 L 3.7382 8.6427 117.7315 57.8444 42.5159 179.7949 4 S 3.9292 8.0509 113.7051 61.3120 63.8650 175.2840 5 E 3.9112 8.3210 120.0149 59.9999 28.9427 178.9788 6 V 3.5324 8.0255 119.5475 65.0069 31.7271 177.8799 7 R 3.8518 7.9953 117.6952 59.5594 29.8532 177.6866 8 K 3.7684 7.8470 118.7240 60.0228 31.9474 178.1046 9 Q 4.7545 7.6340 118.9993 57.7088 29.3347 177.4165 10 L 4.3476 8.0975 119.7527 57.3886 42.0209 178.5127 11 E 4.0675 8.0856 117.2045 58.8388 29.8328 178.1950 12 E 4.1623 8.2396 119.4026 58.1069 30.2743 176.4411 13 A 4.6293 7.6088 122.2130 51.9054 16.0979 177.9265 14 R 4.8256 7.7270 112.8712 56.2217 33.2549 176.7034 15 K 3.8552 7.5843 117.5396 57.7226 32.5709 176.1875 16 L 4.7569 7.4632 121.2428 53.4845 44.1395 175.2520 17 S 4.7210 7.9795 113.2946 57.7864 64.7196 174.4642 18 P 4.2586 0.0000 0.0000 65.4548 31.1752 178.7159 19 V 3.6291 7.8933 116.6719 66.0069 31.1563 177.4409 20 E 4.1331 7.9622 117.1593 58.0620 29.8482 177.9318 21 L 3.8896 10.5775 120.5532 58.7725 41.9976 178.8432 22 E 3.9552 8.6878 118.6709 58.8424 29.4616 179.0476 23 K 3.8383 8.5064 118.6484 59.7228 32.2833 178.8714 24 L 3.8794 8.2226 120.3902 58.1687 41.9822 178.7702 25 V 3.5658 7.6242 118.1197 66.3206 31.3512 177.8447 26 R 3.9182 8.0894 117.4405 59.6176 29.9335 178.8061 27 E 3.9606 8.1568 117.9157 59.4593 29.5878 179.5450 28 K 3.9589 8.6461 118.7553 59.4155 32.0189 179.6120 29 K 3.9686 8.3384 119.0550 59.4976 32.1014 179.1682 30 R 3.8955 7.9450 118.9711 59.7049 29.7779 178.3521 31 E 3.9398 7.9415 117.8645 59.1665 29.3948 178.8851 32 L 3.9511 7.6823 120.0210 58.3372 42.0459 178.7363 33 M 4.0756 8.4239 118.3520 58.8624 32.3070 177.5183 34 E 3.7091 8.5496 119.8066 59.4571 29.4520 178.5873 35 L 4.1303 8.1228 120.2736 57.1308 42.2996 178.0668 36 R 4.3964 8.3264 114.7652 56.9360 29.9430 178.6066 37 F 3.8872 8.7150 120.0323 60.9913 38.8461 177.4349 38 Q 4.1082 8.1272 115.8817 58.8203 28.5474 178.8242 39 A 4.1542 7.8207 122.3606 55.0821 18.2415 179.8414 40 S 4.0938 7.7254 111.9007 61.3332 63.4758 176.3262 41 I 3.8244 7.5172 115.0360 62.2552 37.2108 175.5682 42 G 3.9594 8.0635 113.8476 46.4702 0.0000 175.7004 43 Q 4.5149 7.6876 122.0561 54.0267 27.6122 176.4381 44 L 4.8300 9.5883 111.8721 54.3752 46.0103 174.6829 45 S 4.6769 8.0819 111.3211 57.2525 65.7105 173.3028 46 Q 4.6699 7.9309 122.1391 55.2707 31.1410 177.0808 47 N 4.3565 8.3171 122.8746 54.8047 37.2593 177.9695 48 H 4.3313 9.4040 129.9316 58.8887 28.5686 176.3415 49 K 3.8257 7.8865 121.3683 60.6164 31.8385 177.6981 50 I 3.7387 8.5558 120.1637 63.2814 36.8256 178.0417 51 R 3.8410 7.8937 118.5575 60.2825 30.2020 178.1447 52 D 4.4231 8.4834 118.3268 57.5814 40.8761 179.2605 53 L 3.9357 7.8512 118.8735 57.8365 41.7291 179.3368 54 K 3.8590 8.0516 118.3557 60.0986 31.9957 179.3539 55 R 4.0475 8.0953 117.6863 58.6950 29.3445 178.7213 56 Q 4.0038 7.9821 118.2974 59.4635 28.6748 179.6109 57 I 4.1737 7.8369 120.1298 64.1439 36.8614 178.3811 58 A 3.9503 7.7036 120.9669 55.1291 18.2707 179.7126 59 R 4.0017 8.0162 115.6484 59.3394 30.4260 178.6528 60 L 4.2033 9.1328 119.1214 57.9671 41.4299 180.9928 61 L 4.3504 8.4693 115.3888 55.2747 41.5281 177.4753 62 T 4.2159 8.4909 122.7100 63.8900 69.4893 173.8432 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 4.43 0.00 2.03 2.12 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.51 0.00 2 K 8.15 4.77 0.00 1.84 1.90 0.00 1.76 0.00 0.00 2.32 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.51 7.81 3 L 8.64 3.74 0.00 1.76 1.46 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 4 S 8.05 3.93 0.00 3.92 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 5 E 8.32 3.91 0.00 2.19 2.19 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 2.39 2.55 0.00 6 V 8.03 3.53 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 0.98 0.00 0.00 0.99 0.00 0.00 7 R 8.00 3.85 0.00 1.96 1.93 0.00 3.40 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.77 0.00 8 K 7.85 3.77 0.00 2.04 1.95 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.48 7.81 9 Q 7.63 4.75 0.00 2.04 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.64 0.00 0.00 0.00 0.00 0.00 2.37 2.55 0.00 10 L 8.10 4.35 0.00 1.83 1.68 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.09 4.07 0.00 1.92 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 2.31 2.42 0.00 12 E 8.24 4.16 0.00 2.05 2.14 0.00 0.00 0.00 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 13 A 7.61 4.63 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.73 4.83 0.00 1.83 1.88 0.00 3.41 0.00 0.00 2.25 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.67 0.00 15 K 7.58 3.86 0.00 1.74 1.75 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.78 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.45 1.42 7.81 16 L 7.46 4.76 0.00 1.61 1.56 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 17 S 7.98 4.72 0.00 3.78 3.72 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 18 P 0.00 4.26 0.00 2.20 2.07 0.00 3.67 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 2.11 2.13 0.00 19 V 7.89 3.63 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 1.15 0.00 0.00 0.93 0.00 0.00 20 E 7.96 4.13 0.00 2.26 1.96 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 2.35 2.33 0.00 21 L 10.58 3.89 0.00 1.77 2.05 0.96 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 22 E 8.69 3.96 0.00 2.22 1.94 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 2.33 2.68 0.00 23 K 8.51 3.84 0.00 1.76 1.89 0.00 1.67 0.00 0.00 1.57 0.00 0.00 2.88 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.75 7.81 24 L 8.22 3.88 0.00 1.86 1.78 0.92 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 25 V 7.62 3.57 2.26 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 1.06 0.00 0.00 0.95 0.00 0.00 26 R 8.09 3.92 0.00 2.05 1.97 0.00 3.18 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 27 E 8.16 3.96 0.00 2.18 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 2.32 2.57 0.00 28 K 8.65 3.96 0.00 1.91 1.87 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.58 1.64 7.81 29 K 8.34 3.97 0.00 1.85 1.85 0.00 1.71 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.59 1.60 7.81 30 R 7.94 3.90 0.00 1.86 2.06 0.00 3.06 0.00 0.00 3.12 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 31 E 7.94 3.94 0.00 2.29 1.98 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 2.32 2.49 0.00 32 L 7.68 3.95 0.00 1.79 1.72 0.94 0.67 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 33 M 8.42 4.08 0.00 2.03 2.06 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.71 0.00 34 E 8.55 3.71 0.00 2.09 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 0.00 2.29 2.37 0.00 35 L 8.12 4.13 0.00 2.01 1.75 0.93 0.75 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 36 R 8.33 4.40 0.00 2.08 2.19 0.00 2.85 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.96 0.00 37 F 8.71 3.89 0.00 3.33 3.19 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 38 Q 8.13 4.11 0.00 2.25 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.96 0.00 0.00 0.00 0.00 0.00 2.45 2.67 0.00 39 A 7.82 4.15 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 40 S 7.73 4.09 0.00 3.96 3.89 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 41 I 7.52 3.82 1.88 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 1.66 0.61 1.00 0.00 0.00 42 G 8.06 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 43 Q 7.69 4.51 0.00 2.06 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 7.62 0.00 0.00 0.00 0.00 0.00 2.37 2.39 0.00 44 L 9.59 4.83 0.00 1.61 1.63 0.94 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 45 S 8.08 4.68 0.00 3.78 3.67 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 0.00 0.00 0.00 0.00 46 Q 7.93 4.67 0.00 1.98 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 5.74 0.00 0.00 0.00 0.00 0.00 2.23 2.28 0.00 47 N 8.32 4.36 0.00 2.84 2.38 0.00 0.00 6.82 8.04 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 48 H 9.40 4.33 0.00 3.34 3.59 0.00 5.50 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 7.89 3.83 0.00 1.81 1.92 0.00 1.18 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.50 1.58 7.81 50 I 8.56 3.74 1.95 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.14 0.92 0.00 0.00 51 R 7.89 3.84 0.00 1.89 2.12 0.00 3.22 0.00 0.00 3.35 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.78 0.00 52 D 8.48 4.42 0.00 2.95 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 53 L 7.85 3.94 0.00 2.01 1.72 0.95 0.79 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 54 K 8.05 3.86 0.00 1.99 1.91 0.00 1.67 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.67 7.81 55 R 8.10 4.05 0.00 1.88 1.97 0.00 3.16 0.00 0.00 3.17 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.81 0.00 56 Q 7.98 4.00 0.00 2.39 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.81 0.00 0.00 0.00 0.00 0.00 2.39 2.62 0.00 57 I 7.84 4.17 1.99 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 1.43 1.13 0.91 0.00 0.00 58 A 7.70 3.95 1.31 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 0.00 0.00 59 R 8.02 4.00 0.00 2.04 2.00 0.00 3.20 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 60 L 9.13 4.20 0.00 1.88 1.74 0.92 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 61 L 8.47 4.35 0.00 1.79 1.69 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 62 T 8.49 4.22 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 1.21 0.00 0.00