NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4749 8.2893 120.3249 54.7579 33.5033 176.0083 2 P 4.4135 0.0000 0.0000 62.6725 31.1224 174.9020 3 I 4.4322 8.3635 119.7580 60.7692 40.5327 177.4543 4 V 4.2531 8.2946 117.6811 62.2955 33.4233 176.3785 5 S 4.1772 7.6552 111.1301 58.2484 69.1987 174.0671 6 K 4.0659 7.8920 123.8235 56.8419 31.2758 175.1990 7 Y 4.5057 6.0914 116.2424 56.0947 39.3587 175.6978 8 S 4.4850 8.4998 117.4402 58.1154 65.4875 175.1515 9 N 4.3495 8.8085 121.7906 56.3739 38.3650 177.0057 10 E 3.9187 8.2827 120.3416 59.5794 29.6540 178.9175 11 R 3.9057 7.9626 117.9491 59.1774 30.2470 178.1940 12 V 3.4990 7.9136 118.2447 66.2990 31.5317 177.9309 13 E 3.9849 8.5404 118.5007 59.2659 29.1975 179.3107 14 K 4.0468 8.1228 119.7226 59.3996 32.1329 179.0385 15 I 3.6781 8.2577 120.5757 64.4292 36.9910 178.3789 16 I 3.6611 7.7912 120.6368 64.3014 36.8180 178.1358 17 Q 3.9272 8.5391 120.7140 59.4185 28.8600 178.0785 18 D 4.4382 8.3188 119.0683 57.2636 41.2265 178.0629 19 L 3.9745 8.2211 119.8468 57.7815 41.6012 179.5157 20 L 3.9878 8.0730 118.9668 57.9259 41.5833 179.1549 21 D 4.3985 8.4141 119.1840 57.3221 40.5906 179.0522 22 V 3.5730 7.9565 118.6285 66.1907 31.6733 178.1158 23 L 3.9935 7.9049 118.5992 57.7696 41.4237 179.8165 24 V 3.6272 8.2895 118.9428 65.7521 31.3136 178.1770 25 K 4.0890 8.0640 117.1030 59.2227 32.6070 178.1615 26 E 4.1951 7.8907 118.2920 55.6032 31.0920 175.7275 27 E 3.7623 7.7842 117.7062 57.4014 27.2708 174.8909 28 V 3.9277 7.7301 111.2726 61.1416 33.1820 177.3481 29 T 4.5063 8.0135 113.3598 59.5189 72.0467 173.9585 30 P 4.1951 0.0000 0.0000 66.3109 30.9503 177.9985 31 D 4.3261 8.0843 118.1294 57.0954 40.7433 178.5680 32 L 3.9341 7.7532 120.1891 57.9161 42.0498 178.7597 33 A 3.9734 8.6503 121.0726 55.3310 18.3248 179.6587 34 L 3.9716 7.9316 117.4669 58.0449 41.1762 179.5009 35 M 4.0276 8.0543 118.1914 58.8116 32.2016 178.1920 36 C 4.1856 8.3888 117.1389 62.8835 28.3931 176.0736 37 L 4.1303 8.4190 121.1779 57.5820 41.0914 179.7089 38 G 3.7100 8.4476 106.1095 48.1461 0.0000 175.5358 39 N 4.3479 7.9222 117.7978 55.5791 38.6016 177.4994 40 A 3.9230 8.0248 122.3475 55.1819 18.4854 179.8327 41 V 3.3704 8.2001 117.1053 66.3997 31.5648 178.1906 42 T 3.7985 8.0225 115.5942 66.8203 68.0654 176.0681 43 N 4.3456 7.9427 117.7795 56.4639 39.2291 176.8453 44 I 3.8225 7.5013 121.2412 64.4071 37.2695 178.4461 45 I 3.7493 8.0987 120.3884 63.6036 36.6683 177.7265 46 A 4.2087 7.7125 120.2549 53.6353 18.4108 178.3692 47 Q 4.2997 7.7925 115.1138 54.9100 29.5121 175.4893 48 V 4.1560 6.8875 120.9235 60.2265 32.8577 173.7664 49 P 4.3000 0.0000 0.0000 62.9081 31.6624 177.1140 50 E 4.1324 8.8877 121.8312 59.3517 29.5317 178.5496 51 S 4.2654 8.0446 112.2201 60.3241 62.8216 174.5432 52 K 4.6407 8.5173 117.0213 55.6968 34.1529 178.0029 53 R 3.8946 7.9341 121.6874 59.8125 30.1010 178.4497 54 V 3.6966 7.7649 117.3393 65.3763 31.6039 177.8769 55 A 4.0071 7.8671 120.4395 55.2558 18.3566 179.8896 56 V 3.6756 7.9250 111.2783 64.4444 31.5661 179.2644 57 V 3.7090 7.7504 118.5877 64.6014 31.2747 178.1110 58 D 4.4724 7.9572 119.7150 56.7934 41.0838 177.9981 59 N 4.4673 8.3300 117.0991 55.9985 38.4323 177.0650 60 F 4.1590 8.5237 122.5481 61.7036 39.4091 177.3454 61 T 3.7332 8.3088 109.4060 64.4787 68.5281 176.1998 62 K 3.8740 8.5497 122.6524 59.3752 32.2021 178.7122 63 A 3.9866 8.3289 121.3191 54.8639 18.1131 179.4080 64 L 3.7048 7.7708 117.7158 58.1446 41.8151 180.0197 65 K 3.9299 7.9010 117.7695 59.2370 31.8213 179.5844 66 Q 3.9580 8.0584 118.5262 59.2169 28.6513 179.0496 67 S 4.0729 8.2153 116.2909 61.5268 62.5924 176.9410 68 V 3.5443 7.7366 120.2186 65.9845 31.3317 177.7195 69 L 4.1896 7.5673 117.0386 57.1757 41.6545 178.6091 70 E 4.1236 8.3179 119.2536 58.4854 31.0142 177.0204 71 H 4.4959 8.1712 120.3493 55.1878 28.3671 173.6705 72 H 4.4485 7.8831 120.5280 57.6341 29.8576 176.1526 73 H 4.6785 7.4801 112.4308 53.9646 29.5528 173.6772 74 H 3.9810 8.2775 118.4014 57.3924 30.0728 175.7008 75 H 5.4785 7.6542 130.3521 57.6575 29.6252 174.3338 76 H 4.3780 7.8287 121.8754 56.5437 29.6569 172.5479 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 8.29 4.47 0.00 2.01 2.07 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.48 0.00 2 P 0.00 4.41 0.00 2.24 2.11 0.00 3.69 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.03 0.00 3 I 8.36 4.43 1.82 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 1.38 0.90 0.81 0.00 0.00 4 V 8.29 4.25 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 0.66 0.00 0.00 0.88 0.00 0.00 5 S 7.66 4.18 0.00 3.64 3.59 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 0.00 0.00 0.00 0.00 6 K 7.89 4.07 0.00 1.70 1.52 0.00 1.74 0.00 0.00 1.79 0.00 0.00 2.85 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.28 1.36 7.81 7 Y 6.09 4.51 0.00 3.08 2.97 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 0.00 0.00 0.00 8 S 8.50 4.49 0.00 4.11 4.06 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.81 4.35 0.00 2.87 2.95 0.00 0.00 6.72 7.70 0.00 0.00 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 E 8.28 3.92 0.00 2.09 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 2.40 2.46 0.00 11 R 7.96 3.91 0.00 1.95 2.11 0.00 3.29 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 12 V 7.91 3.50 2.27 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 0.94 0.00 0.00 1.03 0.00 0.00 13 E 8.54 3.98 0.00 2.17 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 2.34 2.52 0.00 14 K 8.12 4.05 0.00 1.96 1.98 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.48 7.81 15 I 8.26 3.68 1.98 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.78 0.87 0.00 0.00 16 I 7.79 3.66 2.01 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 1.39 0.85 0.90 0.00 0.00 17 Q 8.54 3.93 0.00 2.19 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.56 0.00 18 D 8.32 4.44 0.00 2.93 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 19 L 8.22 3.97 0.00 1.90 1.70 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 20 L 8.07 3.99 0.00 1.88 1.71 0.92 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 21 D 8.41 4.40 0.00 2.86 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 22 V 7.96 3.57 2.28 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 1.02 0.00 0.00 1.02 0.00 0.00 23 L 7.90 3.99 0.00 1.88 1.70 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 24 V 8.29 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 1.04 0.00 0.00 0.99 0.00 0.00 25 K 8.06 4.09 0.00 1.96 2.03 0.00 1.65 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.72 1.47 7.81 26 E 7.89 4.20 0.00 2.03 2.03 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 2.63 2.48 0.00 27 E 7.78 3.76 0.00 2.07 1.95 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 2.26 2.26 0.00 28 V 7.73 3.93 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 0.69 0.00 0.00 0.99 0.00 0.00 29 T 8.01 4.51 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 30 P 0.00 4.20 0.00 2.28 2.36 0.00 3.71 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 31 D 8.08 4.33 0.00 2.78 2.77 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 0.00 0.00 0.00 32 L 7.75 3.93 0.00 1.71 1.88 0.92 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 33 A 8.65 3.97 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.93 3.97 0.00 1.73 1.74 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 35 M 8.05 4.03 0.00 2.22 2.11 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.58 0.00 36 C 8.39 4.19 0.00 2.99 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 37 L 8.42 4.13 0.00 1.73 1.76 0.96 0.75 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 38 G 8.45 3.71 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 0.00 0.00 0.00 39 N 7.92 4.35 0.00 2.92 2.87 0.00 0.00 7.31 7.48 0.00 0.00 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 A 8.02 3.92 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.20 3.37 2.12 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 0.37 0.00 0.00 1.05 0.00 0.00 42 T 8.02 3.80 4.37 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 1.19 0.00 0.00 43 N 7.94 4.35 0.00 2.77 2.95 0.00 0.00 7.28 8.06 0.00 0.00 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 I 7.50 3.82 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 1.73 0.90 0.82 0.00 0.00 45 I 8.10 3.75 1.89 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.80 0.86 0.00 0.00 46 A 7.71 4.21 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 47 Q 7.79 4.30 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.57 0.00 0.00 0.00 0.00 0.00 2.32 2.55 0.00 48 V 6.89 4.16 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 0.76 0.00 0.00 0.97 0.00 0.00 49 P 0.00 4.30 0.00 2.21 1.97 0.00 3.66 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.12 0.00 50 E 8.89 4.13 0.00 1.95 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 2.32 2.31 0.00 51 S 8.04 4.27 0.00 3.83 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 52 K 8.52 4.64 0.00 1.87 1.92 0.00 1.37 0.00 0.00 1.58 0.00 0.00 2.85 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.31 1.35 7.81 53 R 7.93 3.89 0.00 2.04 1.95 0.00 3.16 0.00 0.00 3.24 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.89 0.00 54 V 7.76 3.70 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 0.96 0.00 0.00 0.93 0.00 0.00 55 A 7.87 4.01 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 56 V 7.93 3.68 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 0.86 0.00 0.00 0.98 0.00 0.00 57 V 7.75 3.71 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 0.79 0.00 0.00 0.97 0.00 0.00 58 D 7.96 4.47 0.00 3.03 2.84 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 59 N 8.33 4.47 0.00 2.85 2.90 0.00 0.00 7.01 7.76 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 60 F 8.52 4.16 0.00 3.22 3.29 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 61 T 8.31 3.73 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 1.40 0.00 0.00 62 K 8.55 3.87 0.00 1.88 2.04 0.00 1.63 0.00 0.00 1.65 0.00 0.00 3.00 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.42 1.45 7.81 63 A 8.33 3.99 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 64 L 7.77 3.70 0.00 1.69 1.55 0.54 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 65 K 7.90 3.93 0.00 1.80 1.83 0.00 1.65 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.58 7.81 66 Q 8.06 3.96 0.00 2.26 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.53 0.00 67 S 8.22 4.07 0.00 3.90 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 68 V 7.74 3.54 2.16 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 0.87 0.00 0.00 0.96 0.00 0.00 69 L 7.57 4.19 0.00 1.75 1.72 0.98 0.96 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 70 E 8.32 4.12 0.00 1.99 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 2.35 2.35 0.00 71 H 8.17 4.50 0.00 3.16 3.18 0.00 5.79 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 H 7.88 4.45 0.00 3.09 3.31 0.00 5.94 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 7.48 4.68 0.00 3.23 3.33 0.00 5.55 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 H 8.28 3.98 0.00 3.11 3.33 0.00 5.89 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 H 7.65 5.48 0.00 3.10 3.29 0.00 5.81 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 76 H 7.83 4.38 0.00 3.10 3.12 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