NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4377 8.3049 120.3487 55.6210 34.0270 176.6174 2 D 4.2474 8.0363 116.6253 54.2466 41.2129 174.6703 3 D 4.6620 8.3123 122.9115 54.2010 40.2253 172.8544 4 A 5.4633 7.4422 120.3198 50.2217 21.2471 175.4092 5 T 4.5857 8.2217 115.0933 59.8750 70.0602 171.9705 6 P 4.8365 0.0000 0.0000 62.8557 32.7819 174.8921 7 A 4.9180 8.6101 123.7692 50.7464 23.1737 174.4066 8 E 5.0652 8.5543 118.3202 54.1580 32.9757 175.8995 9 V 3.8730 9.0965 125.2906 64.1512 31.9925 175.9981 10 I 4.3017 8.5784 119.8827 61.6613 39.6543 175.3754 11 E 4.9035 8.4372 122.6102 53.7969 33.1999 174.7930 12 V 4.6631 8.3968 124.0342 59.8710 34.4036 174.8088 13 L 4.6125 8.1621 123.0036 53.2070 42.7046 176.3905 14 K 4.4004 8.5539 123.2633 54.4327 35.0132 176.1588 15 R 4.2507 8.1643 123.6217 55.2156 31.4437 175.0379 16 T 3.6295 8.6379 123.1602 62.2950 68.9043 176.0609 17 G 4.0579 8.0574 112.7957 45.8626 0.0000 177.0444 18 M 4.3045 8.8867 129.1274 54.7647 32.0659 176.8421 19 T 4.8156 8.3496 117.2517 58.7015 70.5163 174.9077 20 G 4.5051 8.0300 116.0687 46.5338 0.0000 171.0906 21 E 4.8748 8.5152 124.2465 55.7529 32.8231 177.2644 22 V 4.4757 8.7016 118.9721 60.8886 34.1554 174.6992 23 M 4.6450 8.3611 126.4984 54.2899 33.6973 174.5496 24 Q 5.1137 8.5680 123.0574 54.6171 31.2874 174.5941 25 V 4.5228 8.2306 119.7338 60.0385 35.8190 173.6524 26 K 4.9073 9.6977 124.0098 54.7571 34.4512 174.6868 27 C 5.2122 8.4941 119.9502 56.5347 33.4641 172.6022 28 R 4.9048 7.8611 120.6116 54.1890 32.3643 175.4699 29 I 3.7565 9.3900 127.6413 62.1948 37.3989 176.8380 30 L 4.2491 8.1742 126.5344 56.9462 42.3750 176.6415 31 D 4.4719 7.4686 115.3452 53.4642 44.7434 175.8412 32 G 3.8022 8.1627 106.7401 44.8338 0.0000 172.9994 33 R 4.1286 8.2204 118.4487 58.9006 30.6520 177.9881 34 D 4.3192 8.2126 116.7270 56.6047 40.9907 172.9630 35 K 3.5780 8.8576 126.3304 56.8464 33.0922 176.1549 36 G 3.9696 8.4888 113.0860 45.4021 0.0000 173.5342 37 R 4.0437 7.5334 120.9456 56.4653 31.0753 175.1213 38 I 5.1396 8.2948 126.6424 58.7212 39.8302 174.9287 39 L 4.9314 8.4719 125.3534 53.1960 46.1176 175.2736 40 T 4.9076 8.4977 117.8163 62.0470 70.8043 173.8053 41 R 4.7402 8.2437 123.0931 54.6437 35.3732 173.8068 42 N 5.0852 8.7250 119.3387 52.5547 39.4270 175.0455 43 V 4.5957 9.4818 124.9370 59.7786 34.7143 174.7406 44 M 4.2488 8.6507 122.4749 55.3965 32.0472 175.4522 45 G 4.1243 8.9638 109.2669 43.1892 0.0000 172.6459 46 P 4.4469 0.0000 0.0000 61.7920 29.8396 174.2838 47 I 4.4811 7.9788 124.5578 59.3313 40.4353 174.6493 48 R 4.7526 8.0592 122.8029 53.5614 32.6216 173.8405 49 E 3.7142 8.4435 115.3121 57.3010 29.8691 176.9398 50 G 4.0211 8.8736 110.9458 45.9553 0.0000 173.7099 51 D 4.7717 7.8686 119.9438 53.9069 42.9647 174.9625 52 I 5.0835 8.1713 119.1602 59.9183 39.7797 175.4665 53 L 4.9433 9.0326 125.7869 53.2059 46.1352 175.0309 54 M 4.7901 8.5544 119.6308 53.8176 34.3771 175.7690 55 L 4.5156 8.5130 123.5635 53.3626 43.2629 174.9942 56 L 5.0432 8.2846 126.5904 52.5761 43.9968 175.7792 57 D 4.3277 8.7745 125.5785 54.0440 39.5499 175.5988 58 T 4.2723 8.3648 118.8967 60.6581 68.4327 173.3096 59 I 4.1925 8.1303 128.7721 59.6259 39.2013 174.5318 60 R 4.3336 8.4216 128.0970 55.1376 30.9231 175.3018 61 E 4.4069 8.5675 122.8914 55.0875 31.2530 175.2669 62 A 4.4562 8.2703 123.7309 50.8540 20.2712 176.5526 63 K 4.3649 8.4628 123.5164 54.8654 33.4199 175.2214 64 E 4.6054 8.6157 127.0287 54.2869 31.3293 174.5742 65 I 4.3035 8.1549 118.8694 59.3497 39.2312 174.9801 66 R 4.5197 8.5219 123.7017 54.5886 31.4367 175.5193 67 T 4.5975 8.1981 113.4089 59.0046 70.9883 172.8112 68 P 4.4041 0.0000 0.0000 63.1993 31.5081 176.0871 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 4.44 0.00 1.99 2.15 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 2.48 2.57 0.00 2 D 8.04 4.25 0.00 2.77 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 3 D 8.31 4.66 0.00 2.84 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 A 7.44 5.46 1.21 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 0.00 0.00 0.00 5 T 8.22 4.59 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 1.24 0.00 0.00 6 P 0.00 4.84 0.00 2.15 2.16 0.00 3.74 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 2.21 1.97 0.00 7 A 8.61 4.92 1.27 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 0.00 0.00 0.00 0.00 0.00 8 E 8.55 5.07 0.00 1.90 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 2.28 2.26 0.00 9 V 9.10 3.87 2.24 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 0.94 0.00 0.00 0.95 0.00 0.00 10 I 8.58 4.30 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.71 0.95 0.00 0.00 11 E 8.44 4.90 0.00 2.04 1.76 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 2.19 2.22 0.00 12 V 8.40 4.66 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 0.76 0.00 0.00 0.93 0.00 0.00 13 L 8.16 4.61 0.00 1.57 1.66 0.92 0.86 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 14 K 8.55 4.40 0.00 1.66 1.68 0.00 1.57 0.00 0.00 1.63 0.00 0.00 3.06 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.33 1.45 7.81 15 R 8.16 4.25 0.00 1.71 1.79 0.00 3.35 0.00 0.00 3.22 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.61 0.00 16 T 8.64 3.63 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 17 G 8.06 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 18 M 8.89 4.30 0.00 2.02 2.04 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 2.59 2.52 0.00 19 T 8.35 4.82 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 20 G 8.03 4.51 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 0.00 0.00 0.00 0.00 0.00 0.00 21 E 8.52 4.87 0.00 2.03 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 2.03 2.07 0.00 22 V 8.70 4.48 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 0.81 0.00 0.00 0.93 0.00 0.00 23 M 8.36 4.65 0.00 2.23 1.89 0.00 0.00 0.00 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.47 0.00 24 Q 8.57 5.11 0.00 2.15 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.56 0.00 0.00 0.00 0.00 0.00 2.49 2.32 0.00 25 V 8.23 4.52 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 0.84 0.00 0.00 1.03 0.00 0.00 26 K 9.70 4.91 0.00 1.63 1.69 0.00 1.57 0.00 0.00 1.70 0.00 0.00 2.89 0.00 0.00 3.27 0.00 0.00 0.00 0.00 1.33 1.35 7.81 27 C 8.49 5.21 0.00 3.10 2.94 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 0.00 0.00 0.00 28 R 7.86 4.90 0.00 1.68 1.80 0.00 3.43 0.00 0.00 3.22 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.71 0.00 29 I 9.39 3.76 2.05 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.64 1.01 0.00 0.00 30 L 8.17 4.25 0.00 1.88 1.72 0.96 0.99 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 31 D 7.47 4.47 0.00 2.59 2.51 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 0.00 0.00 0.00 32 G 8.16 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 33 R 8.22 4.13 0.00 1.79 2.00 0.00 3.25 0.00 0.00 3.22 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.71 0.00 34 D 8.21 4.32 0.00 2.64 2.71 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 35 K 8.86 3.58 0.00 1.94 1.73 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.40 1.41 7.81 36 G 8.49 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 0.00 0.00 0.00 0.00 37 R 7.53 4.04 0.00 1.95 1.82 0.00 3.12 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.61 0.00 38 I 8.29 5.14 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.91 0.93 0.00 0.00 39 L 8.47 4.93 0.00 1.58 1.49 0.90 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 40 T 8.50 4.91 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 1.27 0.00 0.00 41 R 8.24 4.74 0.00 1.66 1.75 0.00 3.16 0.00 0.00 3.17 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.64 0.00 42 N 8.73 5.09 0.00 2.60 2.76 0.00 0.00 6.72 7.68 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 43 V 9.48 4.60 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 0.97 0.00 0.00 0.93 0.00 0.00 44 M 8.65 4.25 0.00 2.04 2.11 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.54 0.00 45 G 8.96 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 P 0.00 4.45 0.00 2.19 2.11 0.00 3.71 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 47 I 7.98 4.48 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.18 0.91 0.00 0.00 48 R 8.06 4.75 0.00 1.94 1.97 0.00 3.22 0.00 0.00 3.39 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 49 E 8.44 3.71 0.00 2.10 2.13 0.00 0.00 0.00 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 2.36 0.00 50 G 8.87 4.02 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 0.00 0.00 0.00 0.00 0.00 0.00 51 D 7.87 4.77 0.00 2.79 2.64 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 0.00 0.00 0.00 0.00 52 I 8.17 5.08 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.61 0.97 0.00 0.00 53 L 9.03 4.94 0.00 1.53 1.51 0.92 0.93 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 54 M 8.55 4.79 0.00 1.88 1.96 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 2.51 2.48 0.00 55 L 8.51 4.52 0.00 1.58 1.61 0.92 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 56 L 8.28 5.04 0.00 1.64 1.54 0.92 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 57 D 8.77 4.33 0.00 2.82 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 58 T 8.36 4.27 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 59 I 8.13 4.19 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.85 0.91 0.00 0.00 60 R 8.42 4.33 0.00 1.80 1.81 0.00 3.44 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.55 0.00 61 E 8.57 4.41 0.00 2.11 1.92 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 2.23 2.24 0.00 62 A 8.27 4.46 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 63 K 8.46 4.36 0.00 1.70 1.72 0.00 1.64 0.00 0.00 1.63 0.00 0.00 3.06 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.47 7.81 64 E 8.62 4.61 0.00 1.95 1.80 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 2.20 2.27 0.00 65 I 8.15 4.30 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.77 0.91 0.00 0.00 66 R 8.52 4.52 0.00 1.80 1.89 0.00 3.18 0.00 0.00 3.28 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 67 T 8.20 4.60 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 68 P 0.00 4.40 0.00 2.20 2.07 0.00 3.79 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 1.98 1.95 0.00