NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.2995 8.3144 120.1171 57.0966 32.9049 174.6465 2 D 3.9898 8.9575 126.3484 53.0308 39.0068 174.9985 3 P 4.6967 0.0000 0.0000 62.7135 33.9381 175.1159 4 K 5.1792 8.7196 121.3829 55.3358 34.3540 175.4246 5 F 5.2704 9.4258 122.2725 55.7206 43.1479 173.2461 6 E 5.1108 9.5592 122.8298 54.2539 32.1608 174.8266 7 A 4.7573 9.1633 129.1113 52.2897 19.0354 177.7559 8 A 4.4025 9.5511 124.6586 52.8150 19.7169 176.5877 9 Y 4.5436 7.5757 111.2837 55.6197 42.1578 174.9124 10 D 4.5843 8.7703 121.7387 54.9995 41.9221 176.4561 11 F 5.2791 9.5560 125.6144 55.6557 39.8729 173.4227 12 P 4.0046 0.0000 0.0000 63.0708 31.9817 178.6026 13 G 3.4067 7.2256 106.6526 44.5217 0.0000 173.5250 14 S 4.5387 9.1136 116.7631 57.5828 63.5972 174.4872 15 G 3.8224 8.3329 107.2905 46.4850 0.0000 173.5967 16 S 4.3940 7.9435 114.5977 56.9484 63.1131 175.2269 17 S 4.1965 8.7325 121.9855 61.4871 62.8607 175.7305 18 S 4.3651 7.9672 116.3126 60.3212 62.9201 173.7872 19 E 4.9886 7.8674 119.6666 55.5716 30.8103 176.3957 20 L 4.6802 8.7637 124.4201 52.4320 43.0482 173.9593 21 P 4.4750 0.0000 0.0000 62.7737 32.0811 175.8299 22 L 5.1174 9.1649 122.6224 53.0758 46.3245 175.7842 23 K 4.9037 9.4690 121.1508 54.4265 34.5783 176.2830 24 K 4.0489 8.9507 124.6066 58.5612 32.3205 177.0707 25 G 4.0850 9.0507 115.2356 44.6663 0.0000 173.5464 26 D 4.4974 8.2158 120.4972 54.5878 41.9656 175.3904 27 I 4.8543 8.1195 122.8767 59.6770 39.4471 175.2870 28 V 4.4897 8.5698 118.6992 59.4591 36.5474 174.7589 29 F 5.2259 8.7508 121.0242 57.4762 40.4586 174.8612 30 I 4.9562 8.6360 122.9185 59.8582 38.6319 175.6184 31 S 4.6180 8.8178 121.7451 59.3526 64.6020 174.6393 32 R 4.8133 7.6481 117.3247 54.5309 34.8908 174.5245 33 D 5.0903 8.6817 120.3006 53.3462 44.0019 174.5940 34 E 4.8613 9.5820 124.2972 53.7192 31.6992 176.1254 35 P 4.2398 0.0000 0.0000 65.5037 31.5036 177.8568 36 S 4.0806 7.9905 112.8551 60.0089 62.9805 175.0944 37 G 3.7536 8.7091 110.1565 44.6789 0.0000 172.2714 38 W 5.2370 7.7109 118.6331 54.8262 31.8287 175.2301 39 S 5.3331 9.5362 119.4228 56.7208 66.2579 173.2541 40 L 3.7376 8.5051 126.0416 53.9015 42.4034 175.0945 41 A 5.2831 8.7147 129.2912 50.2503 21.8373 175.2974 42 K 4.9495 8.9705 121.2488 54.2224 35.7938 175.8978 43 L 4.3370 8.6910 126.9035 54.8080 42.2914 178.5552 44 L 3.8056 8.5527 121.6123 57.4896 41.7178 177.8685 45 D 4.6205 8.1357 115.8103 52.8610 39.6374 177.2598 46 G 4.0066 8.3591 108.1253 46.0070 0.0000 174.9686 47 S 4.3809 8.2377 114.7605 59.9694 63.8774 174.6908 48 K 4.7141 7.6682 118.4313 54.5447 35.9707 174.2689 49 E 5.1029 8.3912 121.0467 54.4526 33.0767 174.3993 50 G 3.9657 8.3103 112.0810 45.8810 0.0000 171.8585 51 W 5.2583 8.6399 120.3314 56.4028 30.6199 176.5832 52 V 4.6677 9.2608 115.6658 58.7735 36.4587 173.2637 53 P 3.8142 0.0000 0.0000 62.4757 31.5971 177.6699 54 T 3.6929 8.5380 121.2671 66.5730 68.6918 176.2060 55 A 3.9458 7.7012 122.8495 55.4247 18.4816 177.9475 56 Y 4.7053 7.7207 112.0129 59.7400 38.4416 174.6901 57 M 5.1533 7.8056 120.3328 54.0854 33.5899 175.5882 58 T 4.8788 9.0176 117.9711 59.2866 71.0425 171.1105 59 P 3.5026 0.0000 0.0000 63.2148 31.6031 175.2634 60 Y 4.4012 8.5309 126.1798 57.2811 40.0533 174.3994 61 K 4.2737 7.7497 126.3827 54.0283 35.3503 175.3499 62 D 4.1360 8.6978 125.7288 55.3302 39.4399 176.5965 63 T 4.6696 7.1295 107.3257 59.0648 71.6795 173.9599 64 R 4.0364 8.4354 118.8188 58.1899 30.0664 176.9377 65 N 4.4213 7.2546 115.2933 53.8135 38.8713 174.7512 66 T 4.2924 8.2758 111.1096 61.3357 69.3113 174.8943 67 V 3.5633 7.6192 122.4864 62.8208 31.7262 174.1168 68 P 4.4372 0.0000 0.0000 62.0377 32.0129 176.5399 69 V 3.7533 8.2036 118.6425 63.4084 31.3884 175.8806 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 K 8.31 4.30 0.00 1.46 1.71 0.00 1.92 0.00 0.00 1.72 0.00 0.00 2.79 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.28 1.36 7.81 2 D 8.96 3.99 0.00 2.63 2.80 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 3 P 0.00 4.70 0.00 2.49 2.31 0.00 3.97 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 2.48 2.18 0.00 4 K 8.72 5.18 0.00 1.83 1.72 0.00 1.70 0.00 0.00 1.70 0.00 0.00 2.42 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.07 1.60 7.81 5 F 9.43 5.27 0.00 2.89 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 6 E 9.56 5.11 0.00 2.19 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 2.28 2.40 0.00 7 A 9.16 4.76 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 8 A 9.55 4.40 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 Y 7.58 4.54 0.00 1.43 1.97 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 10 D 8.77 4.58 0.00 2.61 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 11 F 9.56 5.28 0.00 3.37 3.12 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 12 P 0.00 4.00 0.00 2.16 2.15 0.00 4.07 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 2.00 2.00 0.00 13 G 7.23 3.41 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 0.00 14 S 9.11 4.54 0.00 3.90 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 15 G 8.33 3.82 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 0.00 0.00 0.00 16 S 7.94 4.39 0.00 3.85 3.98 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 0.00 0.00 0.00 17 S 8.73 4.20 0.00 4.02 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.97 4.37 0.00 3.84 4.04 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 19 E 7.87 4.99 0.00 2.04 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 0.00 2.50 2.27 0.00 20 L 8.76 4.68 0.00 1.76 1.72 0.96 0.90 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 21 P 0.00 4.47 0.00 1.95 1.99 0.00 3.70 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 1.99 2.01 0.00 22 L 9.16 5.12 0.00 1.80 1.63 1.04 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 23 K 9.47 4.90 0.00 1.64 1.72 0.00 1.85 0.00 0.00 1.60 0.00 0.00 2.81 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.52 7.81 24 K 8.95 4.05 0.00 1.74 1.72 0.00 1.62 0.00 0.00 1.63 0.00 0.00 3.02 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.40 7.81 25 G 9.05 4.08 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 0.00 0.00 0.00 26 D 8.22 4.50 0.00 2.76 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 27 I 8.12 4.85 1.46 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.48 0.24 0.00 0.00 28 V 8.57 4.49 2.20 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 0.73 0.00 0.00 0.98 0.00 0.00 29 F 8.75 5.23 0.00 3.01 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 30 I 8.64 4.96 1.72 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.20 0.80 0.00 0.00 31 S 8.82 4.62 0.00 3.83 3.98 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 0.00 0.00 0.00 32 R 7.65 4.81 0.00 1.70 1.94 0.00 3.11 0.00 0.00 3.32 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.57 0.00 33 D 8.68 5.09 0.00 2.51 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.58 4.86 0.00 1.88 1.84 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 2.52 2.38 0.00 35 P 0.00 4.24 0.00 2.16 2.19 0.00 3.78 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 36 S 7.99 4.08 0.00 4.14 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 37 G 8.71 3.75 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 0.00 0.00 0.00 38 W 7.71 5.24 0.00 3.22 3.20 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 39 S 9.54 5.33 0.00 3.67 3.63 0.00 0.00 0.00 0.00 0.00 0.00 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 8.51 3.74 0.00 0.27 1.03 -0.26 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 41 A 8.71 5.28 1.23 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 0.00 0.00 0.00 42 K 8.97 4.95 0.00 1.80 1.77 0.00 1.63 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.52 7.81 43 L 8.69 4.34 0.00 1.76 1.57 0.93 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 44 L 8.55 3.81 0.00 1.53 1.61 0.65 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 45 D 8.14 4.62 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 46 G 8.36 4.01 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 0.00 0.00 0.00 47 S 8.24 4.38 0.00 4.02 4.04 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 48 K 7.67 4.71 0.00 1.78 1.68 0.00 1.62 0.00 0.00 1.75 0.00 0.00 2.83 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.41 7.81 49 E 8.39 5.10 0.00 1.87 1.69 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 1.99 2.33 0.00 50 G 8.31 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 51 W 8.64 5.26 0.00 3.07 3.13 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 0.00 0.00 0.00 52 V 9.26 4.67 2.00 0.00 0.00 0.00 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 0.98 0.00 0.00 53 P 0.00 3.81 0.00 0.95 0.87 0.00 2.76 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.92 0.00 54 T 8.54 3.69 4.13 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 0.00 0.00 1.13 0.00 0.00 55 A 7.70 3.95 1.02 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 56 Y 7.72 4.71 0.00 3.08 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 57 M 7.81 5.15 0.00 1.99 1.93 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.67 0.00 58 T 9.02 4.88 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 1.36 0.00 0.00 59 P 0.00 3.50 0.00 1.83 1.71 0.00 3.78 0.00 0.00 3.80 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 60 Y 8.53 4.40 0.00 2.96 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 61 K 7.75 4.27 0.00 1.48 1.37 0.00 1.73 0.00 0.00 1.56 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.14 1.21 7.81 62 D 8.70 4.14 0.00 2.79 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 63 T 7.13 4.67 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 1.18 0.00 0.00 64 R 8.44 4.04 0.00 1.91 2.06 0.00 3.02 0.00 0.00 3.20 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 65 N 7.25 4.42 0.00 2.66 2.85 0.00 0.00 6.94 7.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.28 4.29 4.22 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 1.19 0.00 0.00 67 V 7.62 3.56 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 0.81 0.00 0.00 0.92 0.00 0.00 68 P 0.00 4.44 0.00 2.07 1.96 0.00 3.73 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.06 0.00 69 V 8.20 3.75 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 0.75 0.00 0.00 0.93 0.00 0.00