NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4428 8.2893 118.1939 54.8082 31.6166 174.1313 2 P 4.5605 0.0000 0.0000 61.6979 33.3694 174.6989 3 T 4.4864 8.9315 114.8418 60.3954 71.1038 174.3106 4 K 4.4570 8.5321 128.1760 53.7518 32.8812 174.3238 5 P 4.5792 0.0000 0.0000 61.3414 32.1299 175.7058 6 P 4.3288 0.0000 0.0000 65.1773 31.1636 175.9931 7 Y 4.5225 7.1669 116.7520 54.8748 38.0565 173.5156 8 P 4.4347 0.0000 0.0000 61.9622 32.2453 177.6565 9 R 4.2592 8.1501 117.4409 55.2235 26.8828 174.3987 10 E 5.1911 8.5840 125.8449 54.9798 33.2623 173.7777 11 A 5.0378 9.2647 127.0997 50.6835 23.1780 173.4223 12 Y 4.8647 8.3038 116.1298 56.6723 41.8353 173.5838 13 I 5.0607 8.6049 119.0755 59.6015 40.5477 175.7168 14 V 4.5413 8.9655 125.3601 61.3005 34.4307 174.3600 15 T 4.6040 8.6782 119.1953 60.9071 69.6311 173.8114 16 I 4.6828 8.7845 120.0446 58.8149 41.5203 173.8105 17 E 5.3026 8.6467 120.2393 54.6951 32.7676 175.5636 18 K 4.5127 9.2908 121.5450 54.0631 36.8796 175.5294 19 G 4.5754 8.9530 105.8116 44.8085 0.0000 174.4027 20 K 4.3981 8.7945 123.3984 54.3969 33.1042 175.9695 21 P 4.0037 0.0000 0.0000 65.5035 31.2577 177.5379 22 G 3.8044 8.1244 106.0751 46.9203 0.0000 174.0436 23 Q 4.3995 7.4018 122.0694 54.3610 27.5427 174.4783 24 T 4.9374 7.8414 111.5993 60.4888 71.0957 174.4984 25 V 4.5891 8.8050 122.8259 61.3395 35.0408 174.5936 26 T 4.6735 8.4958 123.2924 63.3158 69.1264 174.0621 27 W 5.0705 9.3086 125.5547 55.0336 34.0621 173.7903 28 Y 5.1133 9.5409 120.3737 56.5433 40.3101 174.6068 29 Q 4.8387 9.3278 124.4697 54.2323 31.3316 174.7022 30 L 4.7534 8.9505 127.2308 54.3742 43.1010 175.5336 31 R 5.0032 8.5380 124.5587 53.0472 34.3575 174.5665 32 A 4.5602 7.7074 121.3101 49.9426 22.1965 177.1463 33 D 4.4707 8.6227 120.6094 56.4793 41.1981 176.5979 34 H 5.0162 7.9903 116.1212 53.2254 31.1891 172.1251 35 P 4.5689 0.0000 0.0000 64.3623 32.0794 176.4301 36 K 4.6814 7.5867 118.0047 53.9703 35.9011 175.0840 37 P 4.7504 0.0000 0.0000 63.9931 31.5001 176.4801 38 D 4.5649 7.8321 117.4137 53.2469 39.9773 176.3496 39 S 4.1111 8.0849 116.4795 57.9922 61.5773 172.4190 40 L 4.4134 8.2111 130.5755 54.7087 42.5423 176.1474 41 I 4.0934 8.6470 128.1169 63.4662 37.6250 176.0043 42 S 4.6358 7.6315 114.0631 57.3266 65.7736 172.2985 43 E 5.3592 8.6359 122.9598 55.0514 32.3662 175.2364 44 H 5.2410 9.5993 120.0888 53.7231 33.1245 172.9263 45 P 3.8324 0.0000 0.0000 64.0633 31.6859 176.8065 46 T 4.4296 6.9218 107.2687 59.3020 72.3731 174.8401 47 A 2.9526 7.5882 124.5974 54.9170 18.3946 179.8252 48 Q 3.7933 7.7612 117.5263 59.5584 29.0417 178.3966 49 E 3.8285 7.6611 117.7854 59.1998 29.3173 179.3584 50 A 4.0332 7.4125 119.5188 55.4070 18.5373 179.6347 51 M 4.0002 8.1086 117.3248 58.4298 32.0235 178.5263 52 D 4.2481 8.4528 118.3455 57.3656 41.4665 178.0605 53 A 4.0255 8.2047 121.5194 55.0163 18.3763 179.2964 54 K 3.8497 8.2847 118.1793 59.8200 32.2099 179.1034 55 K 4.0258 8.0603 118.4215 59.6156 31.7554 179.4456 56 R 4.0177 7.8956 117.2957 59.4806 29.9921 178.1257 57 Y 4.2024 7.8592 118.5916 60.1974 38.9357 176.7068 58 E 4.2130 7.9841 117.7625 56.8839 30.6020 176.6823 59 D 4.6175 8.0986 119.4820 52.9717 41.5143 175.4845 60 P 4.4581 0.0000 0.0000 64.6726 31.4534 177.3128 61 D 4.3002 7.9580 119.1735 57.1305 40.8693 176.1840 62 K 4.1001 7.6058 120.5652 55.3441 30.8364 176.1422 63 E 4.1615 8.2491 124.1932 54.9290 30.5934 176.7477 64 L 3.9707 8.2466 118.7757 55.6617 40.8099 176.2705 65 E 4.3893 8.4735 123.7746 55.9722 29.6143 175.2942 66 H 4.3586 8.0288 115.1584 55.1309 29.2936 174.9235 67 H 3.9953 8.9470 122.4030 55.9050 29.0851 173.9805 68 H 4.1229 9.1086 124.3829 57.7565 29.6577 174.1268 69 H 4.0983 9.5865 126.9248 57.5270 28.1010 173.6221 70 H 4.0512 7.8627 109.7298 56.8632 26.5397 174.7992 71 H 4.4957 8.2237 124.4353 56.3287 29.6223 174.3011 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 4.44 0.00 2.14 2.18 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.53 0.00 2 P 0.00 4.56 0.00 2.27 2.07 0.00 3.71 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.01 0.00 3 T 8.93 4.49 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 4 K 8.53 4.46 0.00 1.75 1.71 0.00 1.80 0.00 0.00 1.75 0.00 0.00 2.84 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.38 7.81 5 P 0.00 4.58 0.00 2.28 2.21 0.00 3.70 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 1.96 0.00 6 P 0.00 4.33 0.00 2.20 2.24 0.00 3.77 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 2.21 2.09 0.00 7 Y 7.17 4.52 0.00 3.14 3.04 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 0.00 0.00 0.00 8 P 0.00 4.43 0.00 2.05 1.99 0.00 3.69 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.18 0.00 9 R 8.15 4.26 0.00 1.61 1.84 0.00 2.87 0.00 0.00 3.07 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.54 0.00 10 E 8.58 5.19 0.00 2.14 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 2.41 2.49 0.00 11 A 9.26 5.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 Y 8.30 4.86 0.00 3.02 3.08 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 13 I 8.60 5.06 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 1.30 0.76 1.16 0.00 0.00 14 V 8.97 4.54 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 0.95 0.00 0.00 1.16 0.00 0.00 15 T 8.68 4.60 3.97 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 1.01 0.00 0.00 16 I 8.78 4.68 1.87 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 1.41 1.05 0.92 0.00 0.00 17 E 8.65 5.30 0.00 1.83 1.88 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 0.00 2.21 2.29 0.00 18 K 9.29 4.51 0.00 1.54 1.49 0.00 0.61 0.00 0.00 1.04 0.00 0.00 2.54 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.12 1.13 7.81 19 G 8.95 4.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.79 4.40 0.00 2.02 1.73 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.38 7.81 21 P 0.00 4.00 0.00 2.17 2.20 0.00 3.75 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.98 0.00 22 G 8.12 3.80 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 0.00 0.00 0.00 23 Q 7.40 4.40 0.00 1.96 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.03 6.79 0.00 0.00 0.00 0.00 0.00 2.31 2.43 0.00 24 T 7.84 4.94 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 1.26 0.00 0.00 25 V 8.80 4.59 2.37 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 1.00 0.00 0.00 1.03 0.00 0.00 26 T 8.50 4.67 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 1.05 0.00 0.00 27 W 9.31 5.07 0.00 3.18 3.10 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 28 Y 9.54 5.11 0.00 3.08 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 29 Q 9.33 4.84 0.00 2.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.87 0.00 0.00 0.00 0.00 0.00 2.45 2.35 0.00 30 L 8.95 4.75 0.00 1.76 1.67 0.98 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 31 R 8.54 5.00 0.00 1.32 1.47 0.00 3.20 0.00 0.00 3.28 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.30 0.00 32 A 7.71 4.56 0.71 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 33 D 8.62 4.47 0.00 2.72 2.76 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 34 H 7.99 5.02 0.00 3.31 3.34 0.00 5.89 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 35 P 0.00 4.57 0.00 2.20 2.24 0.00 3.76 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.02 0.00 36 K 7.59 4.68 0.00 1.78 1.87 0.00 1.67 0.00 0.00 1.87 0.00 0.00 2.93 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.42 1.42 7.81 37 P 0.00 4.75 0.00 2.26 2.26 0.00 3.38 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.94 0.00 38 D 7.83 4.56 0.00 2.80 2.82 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.08 4.11 0.00 3.84 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 40 L 8.21 4.41 0.00 1.59 1.52 1.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 41 I 8.65 4.09 1.78 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.60 0.94 0.00 0.00 42 S 7.63 4.64 0.00 3.87 3.66 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.64 5.36 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 2.22 2.28 0.00 44 H 9.60 5.24 0.00 3.11 3.24 0.00 5.81 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 P 0.00 3.83 0.00 1.70 0.91 0.00 3.82 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.61 0.00 46 T 6.92 4.43 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 1.08 0.00 0.00 47 A 7.59 2.95 0.96 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 48 Q 7.76 3.79 0.00 2.07 2.00 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 2.37 2.45 0.00 49 E 7.66 3.83 0.00 2.05 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.20 0.00 50 A 7.41 4.03 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 51 M 8.11 4.00 0.00 2.07 2.19 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.54 0.00 52 D 8.45 4.25 0.00 2.74 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.20 4.03 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.28 3.85 0.00 1.93 2.04 0.00 1.70 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.64 1.56 7.81 55 K 8.06 4.03 0.00 2.10 2.07 0.00 1.74 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.64 7.81 56 R 7.90 4.02 0.00 2.03 2.06 0.00 3.40 0.00 0.00 3.21 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.71 0.00 57 Y 7.86 4.20 0.00 2.96 3.17 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 0.00 0.00 0.00 0.00 58 E 7.98 4.21 0.00 2.07 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 2.71 2.81 0.00 59 D 8.10 4.62 0.00 2.72 2.57 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 0.00 0.00 0.00 0.00 60 P 0.00 4.46 0.00 2.15 2.15 0.00 3.75 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 1.98 0.00 61 D 7.96 4.30 0.00 2.68 2.76 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 62 K 7.61 4.10 0.00 1.88 1.63 0.00 1.67 0.00 0.00 1.77 0.00 0.00 3.15 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.34 1.31 7.81 63 E 8.25 4.16 0.00 2.10 1.93 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 2.25 2.31 0.00 64 L 8.25 3.97 0.00 1.64 1.74 0.90 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 65 E 8.47 4.39 0.00 1.89 1.87 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 2.19 2.27 0.00 66 H 8.03 4.36 0.00 3.18 3.24 0.00 5.77 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 H 8.95 4.00 0.00 3.25 3.30 0.00 5.83 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 68 H 9.11 4.12 0.00 3.14 3.27 0.00 5.82 0.00 0.00 0.00 0.00 6.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 H 9.59 4.10 0.00 3.01 3.14 0.00 6.10 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 H 7.86 4.05 0.00 3.30 3.38 0.00 5.89 0.00 0.00 0.00 0.00 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 H 8.22 4.50 0.00 3.14 3.37 0.00 5.98 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