NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3811 8.3049 120.3372 55.2623 34.4227 175.8784 2 F 3.8403 7.4108 116.8696 56.9695 39.7085 174.4052 3 H 4.4616 9.0942 120.0057 59.1760 29.3804 177.0727 4 E 4.3636 8.4785 115.1637 57.5366 29.9249 177.9395 5 F 4.3604 8.4559 118.3964 58.8643 39.5793 176.7209 6 R 4.5382 8.1361 116.7860 56.9604 31.4106 176.8414 7 D 4.5066 9.0168 119.1220 56.0245 41.0835 177.8878 8 E 4.0843 7.8575 118.7968 57.9334 29.8556 177.9739 9 I 3.8343 7.6428 119.2597 63.2539 37.2603 177.3067 10 S 4.5157 7.8832 112.9208 59.6602 62.2168 175.9317 11 V 3.5971 7.2325 119.6959 64.9667 31.5675 177.2126 12 L 4.0460 7.3894 118.1222 56.4137 41.5518 178.8952 13 K 4.3956 7.7488 114.8289 57.3434 32.5701 177.4831 14 A 3.6551 7.4501 119.0081 52.3636 18.8761 177.0880 15 N 4.3222 7.5419 110.7422 51.9462 40.8419 174.5122 16 N 4.6190 7.6597 116.7384 51.5762 37.9732 174.3991 17 P 4.3883 0.0000 0.0000 66.2820 31.8433 178.0107 18 H 4.4321 8.4482 117.0300 58.6026 29.6861 176.7374 19 F 4.6201 9.4571 117.7272 60.0994 36.8730 176.9489 20 D 3.7768 7.7692 118.1913 57.1431 40.6675 178.9401 21 K 4.0894 7.8480 117.3803 59.0060 32.4578 179.2708 22 I 3.8703 8.3199 120.4970 63.9066 36.8904 177.9116 23 F 4.0745 9.0406 122.2194 60.0940 39.6003 177.3987 24 E 3.8375 7.8542 118.6993 59.1610 29.2656 178.9547 25 K 4.0352 8.1025 118.6678 59.4316 32.1066 178.9944 26 H 4.1806 7.9305 118.4937 59.2580 29.7236 176.9353 27 N 4.3417 9.0399 119.7936 56.2818 38.6134 176.6919 28 Q 3.9401 7.8639 121.1004 58.7671 29.1539 177.6274 29 L 3.8792 7.5662 121.3781 58.3538 42.0985 178.5955 30 D 4.5799 7.8471 117.1049 57.0695 41.1680 177.5993 31 D 4.4645 7.8071 119.1305 56.5826 40.8705 178.0757 32 D 4.4946 8.3201 119.9065 56.4633 41.0146 178.6815 33 I 3.8750 8.3634 114.4793 63.3671 37.7819 178.3811 34 K 4.0015 7.8730 120.6466 59.9887 32.5044 179.1894 35 T 4.1355 7.9646 113.9389 63.8547 67.4287 175.4417 36 A 4.2866 7.8511 122.2165 54.0481 18.7248 178.9356 37 E 4.0148 7.9415 116.1493 58.7088 29.3807 178.6629 38 Q 4.1847 8.1257 119.0703 58.2872 28.5709 178.1752 39 Q 4.3585 7.7704 114.4074 54.8594 30.8785 174.6543 40 N 4.2296 8.3645 114.9786 53.4311 35.9293 175.4117 41 A 3.9694 7.8478 121.3497 55.6772 19.0781 179.2747 42 S 4.4296 7.8858 107.3356 56.2050 66.3708 174.5578 43 D 4.3477 8.8958 128.7245 57.8082 41.1054 178.3647 44 A 4.1983 7.8972 121.5719 54.4339 18.2166 179.3309 45 E 3.9790 7.9339 116.9724 59.5250 29.9175 179.2478 46 V 3.7371 8.7109 119.0360 65.3114 31.7516 177.9187 47 S 4.3890 8.6865 114.2690 60.8368 62.9841 175.7376 48 H 4.4720 8.0231 121.0112 58.9675 29.8972 176.7888 49 M 4.1547 7.8960 120.6972 58.2029 31.8015 178.7819 50 K 3.9970 7.7265 117.3465 59.3295 32.1825 179.3369 51 K 4.0522 7.6833 117.7116 59.6599 31.8393 178.9577 52 Q 4.0847 7.9896 117.5973 57.9348 28.6050 177.9020 53 K 4.1874 8.4127 121.8680 59.4479 32.3654 178.4887 54 L 3.9442 7.8438 120.0423 57.6831 41.6609 179.3318 55 K 4.2212 7.3944 119.4230 58.7765 31.1622 178.8582 56 L 3.9909 8.7511 118.7130 56.0696 41.4695 178.8406 57 K 4.0084 8.1791 120.6647 58.7977 31.8164 177.9711 58 D 4.1433 7.8806 119.4402 57.4343 40.6887 178.7881 59 E 3.9779 7.6644 117.8017 59.4238 29.4125 179.3194 60 I 3.6786 6.7411 120.2448 64.1081 36.9909 177.4752 61 H 4.3617 9.0539 120.3561 59.1204 29.8170 177.5223 62 S 4.0776 8.8391 118.1427 61.4755 62.5814 176.1648 63 M 4.2093 7.8488 120.7153 58.8140 31.8642 178.3359 64 I 3.7699 7.4666 119.2241 64.3415 37.0845 178.2929 65 I 3.6513 7.6294 120.1544 64.6471 36.6341 177.9866 66 E 4.0869 8.1770 118.0520 58.5938 29.3074 178.4190 67 Y 3.9346 8.0029 120.4240 60.0463 38.7041 177.2918 68 R 4.1120 9.0051 117.5038 58.4864 29.6707 177.8475 69 E 4.1402 8.0304 119.8874 57.5006 29.6385 177.8735 70 K 4.0478 7.6211 118.3780 59.3430 33.2472 178.7265 71 Q 3.4350 8.2007 120.6141 58.2893 28.8407 177.6673 72 K 4.1523 7.8320 118.8222 57.9612 32.2095 178.5963 73 S 4.2295 7.5611 112.5419 60.0041 62.6364 174.5996 74 E 4.1734 8.8814 122.6588 58.2379 29.8709 177.2782 75 R 4.1732 7.9478 116.0767 57.1170 30.9248 176.3117 76 A 4.3301 7.4918 124.7576 52.0862 19.1443 175.9582 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 4.38 0.00 1.77 2.07 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.52 0.00 2 F 7.41 3.84 0.00 2.69 2.87 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 3 H 9.09 4.46 0.00 3.39 3.43 0.00 5.63 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 E 8.48 4.36 0.00 2.23 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 0.00 2.53 2.67 0.00 5 F 8.46 4.36 0.00 3.33 3.22 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 0.00 0.00 0.00 0.00 6 R 8.14 4.54 0.00 1.90 1.96 0.00 3.39 0.00 0.00 3.38 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 7 D 9.02 4.51 0.00 2.90 2.70 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 0.00 0.00 0.00 0.00 8 E 7.86 4.08 0.00 2.07 1.91 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 2.18 2.34 0.00 9 I 7.64 3.83 2.02 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.02 0.87 0.00 0.00 10 S 7.88 4.52 0.00 4.00 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 11 V 7.23 3.60 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 0.79 0.00 0.00 0.90 0.00 0.00 12 L 7.39 4.05 0.00 1.03 0.22 0.28 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 13 K 7.75 4.40 0.00 2.02 2.11 0.00 1.71 0.00 0.00 1.54 0.00 0.00 3.22 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.47 1.64 7.81 14 A 7.45 3.66 1.10 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 0.00 0.00 0.00 0.00 0.00 0.00 15 N 7.54 4.32 0.00 2.67 2.58 0.00 0.00 7.02 7.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 N 7.66 4.62 0.00 3.01 3.21 0.00 0.00 7.00 7.60 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 17 P 0.00 4.39 0.00 2.25 2.24 0.00 3.67 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.14 0.00 18 H 8.45 4.43 0.00 3.31 3.39 0.00 5.69 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 19 F 9.46 4.62 0.00 3.59 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 20 D 7.77 3.78 0.00 2.87 2.67 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 21 K 7.85 4.09 0.00 1.81 1.86 0.00 1.69 0.00 0.00 1.81 0.00 0.00 2.98 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.47 1.47 7.81 22 I 8.32 3.87 2.01 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 1.39 1.09 0.88 0.00 0.00 23 F 9.04 4.07 0.00 3.17 2.90 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 24 E 7.85 3.84 0.00 2.08 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 2.28 2.31 0.00 25 K 8.10 4.04 0.00 2.09 1.82 0.00 1.63 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.45 1.47 7.81 26 H 7.93 4.18 0.00 3.31 3.10 0.00 5.61 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 N 9.04 4.34 0.00 3.02 2.86 0.00 0.00 7.12 6.69 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 28 Q 7.86 3.94 0.00 2.45 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.49 0.00 29 L 7.57 3.88 0.00 1.66 1.60 0.94 1.15 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 30 D 7.85 4.58 0.00 2.71 2.59 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 31 D 7.81 4.46 0.00 2.83 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 32 D 8.32 4.49 0.00 2.95 2.69 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 33 I 8.36 3.88 1.86 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 1.63 0.77 0.93 0.00 0.00 34 K 7.87 4.00 0.00 1.96 2.16 0.00 1.45 0.00 0.00 1.58 0.00 0.00 2.99 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.57 1.44 7.81 35 T 7.96 4.14 4.35 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 1.25 0.00 0.00 36 A 7.85 4.29 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.94 4.01 0.00 2.19 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 2.34 2.47 0.00 38 Q 8.13 4.18 0.00 2.30 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.56 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 39 Q 7.77 4.36 0.00 2.11 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 6.99 0.00 0.00 0.00 0.00 0.00 2.30 2.27 0.00 40 N 8.36 4.23 0.00 2.93 2.94 0.00 0.00 6.79 8.36 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 41 A 7.85 3.97 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 42 S 7.89 4.43 0.00 3.88 3.76 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 0.00 0.00 0.00 43 D 8.90 4.35 0.00 2.82 2.67 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 44 A 7.90 4.20 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 45 E 7.93 3.98 0.00 2.13 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 2.40 2.31 0.00 46 V 8.71 3.74 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 1.01 0.00 0.00 1.04 0.00 0.00 47 S 8.69 4.39 0.00 4.05 4.20 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 0.00 0.00 0.00 48 H 8.02 4.47 0.00 3.34 3.38 0.00 5.77 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 M 7.90 4.15 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.75 0.00 50 K 7.73 4.00 0.00 1.86 1.86 0.00 1.80 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.65 7.81 51 K 7.68 4.05 0.00 2.08 1.87 0.00 1.74 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.48 1.76 7.81 52 Q 7.99 4.08 0.00 2.25 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.79 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 53 K 8.41 4.19 0.00 1.76 1.83 0.00 1.67 0.00 0.00 1.59 0.00 0.00 2.88 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.41 1.58 7.81 54 L 7.84 3.94 0.00 1.80 1.65 0.94 0.39 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 55 K 7.39 4.22 0.00 2.04 1.81 0.00 1.73 0.00 0.00 1.73 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.45 1.67 7.81 56 L 8.75 3.99 0.00 1.84 1.75 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 57 K 8.18 4.01 0.00 1.94 1.86 0.00 1.46 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.38 1.43 7.81 58 D 7.88 4.14 0.00 2.89 2.69 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 59 E 7.66 3.98 0.00 1.96 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 0.00 2.15 2.26 0.00 60 I 6.74 3.68 1.59 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 -0.03 0.68 0.00 0.00 61 H 9.05 4.36 0.00 3.10 3.18 0.00 5.78 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 62 S 8.84 4.08 0.00 3.85 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 M 7.85 4.21 0.00 2.23 2.21 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.74 2.73 0.00 64 I 7.47 3.77 1.94 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 1.41 0.49 0.89 0.00 0.00 65 I 7.63 3.65 1.98 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.82 0.88 0.00 0.00 66 E 8.18 4.09 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 2.51 0.00 67 Y 8.00 3.93 0.00 3.28 3.01 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 68 R 9.01 4.11 0.00 2.12 2.23 0.00 2.87 0.00 0.00 3.10 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.93 0.00 69 E 8.03 4.14 0.00 2.28 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 2.26 2.34 0.00 70 K 7.62 4.05 0.00 1.90 2.04 0.00 1.23 0.00 0.00 0.96 0.00 0.00 2.64 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.27 1.08 7.81 71 Q 8.20 3.44 0.00 2.16 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.83 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 72 K 7.83 4.15 0.00 2.00 1.83 0.00 1.75 0.00 0.00 1.58 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.44 7.81 73 S 7.56 4.23 0.00 3.87 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 74 E 8.88 4.17 0.00 1.85 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 2.24 2.24 0.00 75 R 7.95 4.17 0.00 1.94 1.96 0.00 3.33 0.00 0.00 3.21 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.67 0.00 76 A 7.49 4.33 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00