NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5882 8.3049 120.2763 55.9033 33.6243 173.7676 2 V 4.6138 8.0078 110.4505 59.6783 35.8427 172.2645 3 R 4.6611 9.5841 118.5297 55.5857 33.4633 172.8908 4 D 5.0383 8.2867 119.8526 52.7702 43.5401 175.3282 5 A 2.6305 6.2694 123.0645 50.9404 23.9706 174.4839 6 Y 3.7873 8.1234 115.8622 57.1294 38.1988 175.3275 7 I 3.8058 7.2465 125.3192 61.4995 39.0437 174.3439 8 A 5.7581 8.4010 128.4765 49.5111 22.2205 175.3669 9 K 4.6430 8.4948 119.9091 54.1892 34.7481 176.5820 10 N 4.1667 8.6450 117.1587 55.7681 38.4308 175.3646 11 Y 4.5859 7.7472 115.9254 59.0406 38.5921 175.2066 12 N 4.4907 8.0492 113.9638 54.5961 38.8039 173.3447 13 C 4.9444 7.8685 115.3693 55.5099 42.5608 172.8449 14 V 5.3473 7.8894 111.9331 59.5796 35.0952 175.7112 15 Y 4.2528 8.8704 119.9549 56.5867 36.3327 175.3226 16 E 4.8529 8.6484 123.0440 56.2075 30.4280 176.0096 17 C 4.7254 8.7062 114.2967 54.3316 44.5164 173.7076 18 F 4.7125 8.9006 124.1483 58.9955 38.8482 174.9618 19 R 4.8320 7.6922 117.7703 53.8255 34.3594 175.3707 20 D 4.6717 8.5973 117.8094 56.9588 40.8007 178.8219 21 A 4.0479 8.1100 121.2880 55.6878 18.3667 178.1233 22 Y 3.8655 7.7562 117.7470 61.0002 38.7378 177.3682 23 C 3.9371 8.4843 118.2047 60.0516 38.0989 175.3022 24 N 4.1271 8.0064 117.8228 57.0345 38.2781 176.2930 25 E 3.8588 7.6635 118.4935 59.6283 29.9546 177.8244 26 L 3.8082 7.8785 120.7924 57.0836 42.0402 177.6980 27 C 3.7392 8.4701 117.9864 60.3871 44.3132 176.5147 28 T 3.7302 7.7722 110.5558 64.8461 67.9440 176.3260 29 K 3.9292 7.8345 120.3831 59.3047 32.1425 177.8401 30 N 4.3783 7.7636 113.7415 54.2683 38.7322 175.6615 31 G 3.9569 8.0658 107.0008 45.2232 0.0000 173.7589 32 A 5.2144 7.4396 122.6111 50.7226 20.9891 176.8033 33 S 4.5164 8.0066 108.0461 59.8818 63.4763 175.9287 34 S 4.6839 7.6569 112.2234 57.9719 66.9384 174.6363 35 G 4.8397 8.7105 108.7980 45.3108 0.0000 170.6043 36 Y 5.0661 8.5652 116.7299 55.3829 41.9858 173.2786 37 C 4.4480 8.8186 121.2975 56.3420 38.8715 172.7155 38 Q 4.4707 8.5950 127.0286 54.1117 30.8921 173.9748 39 W 5.3013 8.5764 126.1629 55.8491 30.1255 176.4723 40 A 4.4380 8.3938 127.0957 52.9840 23.9596 178.5250 41 G 3.7680 8.0644 99.8135 48.4148 0.0000 174.3214 42 K 3.5377 7.6973 118.5502 58.9776 31.8396 177.4815 43 Y 4.5714 5.4067 112.4667 55.6314 39.0144 177.5483 44 G 3.7178 7.5825 109.7159 46.7495 0.0000 174.3631 45 N 4.9106 8.6480 115.3905 53.0803 37.5734 173.3905 46 A 5.6516 9.0165 127.2795 50.2372 22.8539 173.2064 47 C 4.9918 8.7284 113.2869 54.7511 48.0879 173.8898 48 W 3.7887 7.8384 135.0000 55.8375 31.5668 173.7370 49 C 4.8605 7.4417 127.9822 55.3362 38.9733 172.6895 50 Y 4.5047 9.1055 123.9982 56.5959 40.1092 174.8956 51 A 4.2559 9.0843 120.6649 52.9515 17.2205 177.0040 52 L 4.3266 7.7143 121.4562 54.9374 43.1990 174.5100 53 P 4.5616 0.0000 0.0000 62.9877 31.6099 176.8619 54 D 4.5155 8.5391 119.4816 56.0752 40.8234 176.7948 55 N 4.4702 7.9439 115.6064 53.2305 37.9918 174.7055 56 V 4.3154 7.4403 120.3623 60.4930 32.7721 173.6236 57 P 4.5722 0.0000 0.0000 62.9813 32.8711 175.7769 58 I 5.1726 7.7596 114.8681 59.1460 40.7271 174.0331 59 R 4.0656 8.4322 123.3972 56.7931 29.8829 177.5063 60 V 4.1070 8.0663 119.3639 59.2112 32.9302 174.6353 61 P 4.4916 0.0000 0.0000 63.8073 31.8421 176.5991 62 G 4.0604 8.6549 121.5495 45.9694 0.0000 172.6586 63 K 4.4318 8.8067 123.3301 55.8182 35.5200 173.3540 64 C 5.1434 8.3653 117.3394 54.9307 46.8616 173.9904 65 R 4.2499 8.6950 122.6413 56.5950 29.6311 176.0747 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 4.59 0.00 1.97 2.21 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 2.50 2.59 0.00 2 V 8.01 4.61 2.10 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 0.51 0.00 0.00 0.94 0.00 0.00 3 R 9.58 4.66 0.00 1.85 1.96 0.00 2.69 0.00 0.00 3.01 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.76 0.00 4 D 8.29 5.04 0.00 2.94 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 A 6.27 2.63 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 Y 8.12 3.79 0.00 2.89 2.85 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 7 I 7.25 3.81 1.50 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 1.05 0.79 0.00 0.00 8 A 8.40 5.76 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 9 K 8.49 4.64 0.00 1.68 1.86 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.93 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.39 1.76 7.81 10 N 8.65 4.17 0.00 2.12 1.93 0.00 0.00 6.56 7.37 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 11 Y 7.75 4.59 0.00 3.05 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 12 N 8.05 4.49 0.00 2.78 3.06 0.00 0.00 7.14 7.53 0.00 0.00 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 C 7.87 4.94 0.00 3.21 3.07 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 0.00 0.00 0.00 0.00 14 V 7.89 5.35 2.34 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 1.39 0.00 0.00 1.17 0.00 0.00 15 Y 8.87 4.25 0.00 2.99 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 16 E 8.65 4.85 0.00 1.98 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 2.61 2.37 0.00 17 C 8.71 4.73 0.00 3.30 3.14 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 0.00 0.00 0.00 18 F 8.90 4.71 0.00 3.00 3.28 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 19 R 7.69 4.83 0.00 2.06 1.86 0.00 3.62 0.00 0.00 3.56 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.89 0.00 20 D 8.60 4.67 0.00 2.78 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 21 A 8.11 4.05 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 22 Y 7.76 3.87 0.00 3.37 3.07 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 0.00 0.00 0.00 0.00 23 C 8.48 3.94 0.00 3.08 3.28 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 24 N 8.01 4.13 0.00 2.89 3.02 0.00 0.00 6.95 8.65 0.00 0.00 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 E 7.66 3.86 0.00 1.91 1.72 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 2.23 2.28 0.00 26 L 7.88 3.81 0.00 1.58 1.48 0.82 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 27 C 8.47 3.74 0.00 2.93 3.05 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.77 3.73 4.21 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 29 K 7.83 3.93 0.00 1.94 1.84 0.00 1.68 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.42 1.52 7.81 30 N 7.76 4.38 0.00 2.73 2.75 0.00 0.00 7.10 7.35 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 31 G 8.07 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 32 A 7.44 5.21 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 33 S 8.01 4.52 0.00 3.90 3.92 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 34 S 7.66 4.68 0.00 3.80 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 35 G 8.71 4.84 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 0.00 0.00 0.00 36 Y 8.57 5.07 0.00 3.26 3.09 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 0.00 0.00 0.00 37 C 8.82 4.45 0.00 3.06 2.58 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 38 Q 8.60 4.47 0.00 1.51 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.92 0.00 0.00 0.00 0.00 0.00 2.53 2.61 0.00 39 W 8.58 5.30 0.00 3.52 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 40 A 8.39 4.44 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.06 3.77 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 0.00 0.00 0.00 42 K 7.70 3.54 0.00 0.79 1.45 0.00 1.57 0.00 0.00 1.56 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.28 1.19 7.81 43 Y 5.41 4.57 0.00 3.12 2.99 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 0.00 0.00 0.00 44 G 7.58 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 0.00 0.00 0.00 45 N 8.65 4.91 0.00 2.88 2.87 0.00 0.00 5.19 7.12 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 46 A 9.02 5.65 1.70 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 0.00 0.00 47 C 8.73 4.99 0.00 3.36 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 W 7.84 3.79 0.00 2.33 1.74 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 49 C 7.44 4.86 0.00 2.74 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 Y 9.11 4.50 0.00 3.42 2.91 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 51 A 9.08 4.26 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.71 4.33 0.00 1.50 1.48 0.73 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 53 P 0.00 4.56 0.00 2.48 2.13 0.00 3.66 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.20 0.00 54 D 8.54 4.52 0.00 2.67 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 55 N 7.94 4.47 0.00 2.80 2.90 0.00 0.00 5.86 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 V 7.44 4.32 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 0.82 0.00 0.00 0.86 0.00 0.00 57 P 0.00 4.57 0.00 2.16 2.15 0.00 3.68 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.95 0.00 58 I 7.76 5.17 1.92 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 1.19 0.59 0.73 0.00 0.00 59 R 8.43 4.07 0.00 1.93 2.05 0.00 3.36 0.00 0.00 3.42 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.75 0.00 60 V 8.07 4.11 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 0.95 0.00 0.00 0.99 0.00 0.00 61 P 0.00 4.49 0.00 2.19 2.13 0.00 3.89 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.98 0.00 62 G 8.65 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 0.00 0.00 0.00 63 K 8.81 4.43 0.00 1.69 1.71 0.00 1.73 0.00 0.00 1.64 0.00 0.00 2.84 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.34 1.43 7.81 64 C 8.37 5.14 0.00 3.15 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 65 R 8.70 4.25 0.00 1.92 2.16 0.00 3.21 0.00 0.00 3.48 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.68 0.00