NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.1999 8.2649 123.5863 52.2679 19.8259 177.3681 2 C 4.7261 8.5634 117.4477 55.2647 40.7219 171.8468 3 Q 4.7799 9.2520 126.5697 53.3909 31.7284 176.6110 4 A 3.5302 9.0708 125.5499 55.3209 18.2484 179.3160 5 S 3.8422 8.1377 111.9401 61.5434 62.5740 176.4185 6 Q 4.0995 8.0492 120.8404 58.0346 28.5815 177.5836 7 L 4.3012 7.6349 119.2477 54.5190 41.8122 177.9185 8 A 3.8440 7.7477 123.6884 55.2414 18.0454 180.2974 9 V 3.7315 7.7378 115.5214 63.9151 31.6921 177.4151 10 C 4.7725 8.0220 116.1080 56.5248 41.2763 175.3540 11 A 3.7856 7.9437 124.3842 55.2565 17.7827 180.3337 12 S 3.9688 7.9883 112.9035 61.6133 62.9594 176.6631 13 A 4.2237 7.7182 124.1152 54.8416 18.0424 179.6208 14 I 3.6750 7.6013 117.0146 64.4100 37.2250 178.2512 15 L 4.3109 8.0296 119.1157 56.1864 41.7900 177.7200 16 S 4.3813 7.8665 110.0260 56.7951 64.3263 175.0629 17 G 3.7252 8.1857 108.7670 45.3526 0.0000 173.6286 18 A 4.0162 7.2681 121.4805 51.4837 18.9018 177.7553 19 K 4.1362 8.4965 122.2763 55.8297 32.7073 175.1049 20 P 4.4210 0.0000 0.0000 62.2855 32.2027 176.8814 21 S 4.4886 8.4271 115.8640 57.9775 65.1665 175.5701 22 G 3.5948 8.5281 109.1308 48.0029 0.0000 175.5795 23 E 3.9356 8.1103 121.2070 58.9415 29.6401 178.9766 24 C 4.1691 8.4133 118.8432 60.2290 43.9606 175.0899 25 C 4.3064 8.5072 118.1147 60.0027 33.9063 176.4836 26 G 3.4824 8.3806 107.4699 47.6343 0.0000 175.6535 27 N 4.3942 8.3439 118.7695 56.2103 38.7359 177.3903 28 L 4.2740 8.2833 120.6929 57.9667 41.5231 179.5223 29 R 3.9704 8.1702 117.4846 59.5588 30.0804 178.1870 30 A 4.1587 7.8450 118.9195 54.3689 18.5372 178.6033 31 Q 4.4325 7.6643 114.4375 55.9825 28.9926 177.3656 32 Q 2.0000 7.2625 121.7083 58.5284 28.4580 179.3529 33 G 3.4909 7.6904 104.4358 47.3196 0.0000 175.2578 34 C 4.2591 7.9884 117.4476 57.5406 40.2551 175.5141 35 F 4.5248 7.9129 121.1225 61.1200 38.3664 176.8664 36 C 4.4933 8.1653 113.9872 59.7103 38.3651 175.7822 37 Q 4.0958 7.9114 119.6458 59.1274 28.4844 177.6438 38 Y 4.4917 8.2239 117.9960 61.3927 37.7065 178.7601 39 A 4.2164 8.1955 120.1963 54.1626 18.5740 178.7310 40 K 4.3335 7.7146 115.1291 55.4446 32.9943 176.5437 41 D 4.4894 7.7716 121.2033 53.7364 41.6619 175.3998 42 P 4.2635 0.0000 0.0000 65.8414 31.8142 178.0104 43 T 3.8802 7.9612 113.8303 66.0647 68.7141 175.5842 44 Y 5.1296 7.9491 116.5086 57.7490 38.8947 177.8806 45 G 3.7904 8.3492 108.3400 47.8610 0.0000 175.5414 46 Q 3.8449 7.9111 118.4788 59.4637 28.6184 178.2165 47 Y 4.3422 7.6401 118.2496 60.7700 37.8845 177.9631 48 I 3.8128 7.8690 119.3251 64.0831 37.3757 177.6741 49 R 4.2939 8.0284 116.7395 55.8833 30.6151 176.8479 50 S 4.4912 7.2993 114.5360 56.7762 64.3790 173.4419 51 P 4.2354 0.0000 0.0000 66.1746 30.9078 178.6423 52 H 4.2521 8.1279 114.2618 58.7773 28.6492 177.5665 53 A 3.9511 7.8461 122.6739 55.1538 18.2295 179.8305 54 R 3.8204 7.9319 116.6011 59.6676 30.1076 179.0750 55 D 4.4165 8.4942 118.8905 57.4889 40.7366 179.1211 56 T 3.8388 7.7918 116.3396 66.5073 68.4134 176.4170 57 L 3.9856 7.7102 120.7772 58.4520 41.7488 179.8838 58 T 3.8647 7.8884 115.3449 66.7330 68.1298 176.7253 59 S 4.1635 8.3001 114.5724 61.1936 62.5027 174.7096 60 C 4.6338 8.0723 116.8051 56.6542 40.1601 174.0989 61 G 3.9053 7.9153 108.6925 46.1279 0.0000 173.4586 62 L 4.7221 7.7982 118.2825 52.0340 43.8148 176.6580 63 A 4.0890 8.4022 124.2752 52.3151 18.9632 177.3215 64 V 4.1304 8.1275 121.3914 60.6998 32.3027 174.3789 65 P 4.4367 0.0000 0.0000 63.1131 31.9163 176.3855 66 H 4.6898 8.3249 117.9333 54.7662 27.6825 176.1651 67 C 4.5085 8.4384 120.2395 57.0221 41.1521 173.9504 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 A 8.26 4.20 1.35 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 0.00 0.00 0.00 2 C 8.56 4.73 0.00 3.04 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 3 Q 9.25 4.78 0.00 2.14 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.72 0.00 0.00 0.00 0.00 0.00 2.32 2.38 0.00 4 A 9.07 3.53 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 5 S 8.14 3.84 0.00 4.00 4.14 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 6 Q 8.05 4.10 0.00 2.08 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 7.01 0.00 0.00 0.00 0.00 0.00 2.44 2.48 0.00 7 L 7.63 4.30 0.00 1.47 1.47 0.44 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 8 A 7.75 3.84 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.74 3.73 2.05 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 0.81 0.00 0.00 0.91 0.00 0.00 10 C 8.02 4.77 0.00 3.03 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 11 A 7.94 3.79 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 12 S 7.99 3.97 0.00 3.83 3.88 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 13 A 7.72 4.22 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 14 I 7.60 3.67 1.80 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.61 0.93 0.00 0.00 15 L 8.03 4.31 0.00 1.57 1.61 0.71 0.56 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 16 S 7.87 4.38 0.00 3.87 3.85 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 17 G 8.19 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 0.00 0.00 0.00 18 A 7.27 4.02 1.24 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 0.00 0.00 0.00 19 K 8.50 4.14 0.00 1.72 1.73 0.00 1.78 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.43 7.81 20 P 0.00 4.42 0.00 2.21 2.02 0.00 3.81 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 1.98 1.95 0.00 21 S 8.43 4.49 0.00 4.06 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 22 G 8.53 3.59 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 0.00 0.00 0.00 23 E 8.11 3.94 0.00 2.04 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 2.48 2.36 0.00 24 C 8.41 4.17 0.00 3.19 3.31 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.51 4.31 0.00 3.15 3.15 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 0.00 0.00 0.00 26 G 8.38 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.34 4.39 0.00 3.01 2.92 0.00 0.00 6.98 6.24 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 28 L 8.28 4.27 0.00 1.94 2.01 0.93 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.17 3.97 0.00 1.94 2.14 0.00 3.27 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.67 0.00 30 A 7.85 4.16 1.37 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 0.00 0.00 0.00 31 Q 7.66 4.43 0.00 2.47 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.68 0.00 0.00 0.00 0.00 0.00 2.42 2.51 0.00 32 Q 7.26 2.00 0.00 1.88 1.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.78 0.00 0.00 0.00 0.00 0.00 1.97 2.50 0.00 33 G 7.69 3.49 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 0.00 0.00 0.00 34 C 7.99 4.26 0.00 2.55 1.63 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 35 F 7.91 4.52 0.00 2.98 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 36 C 8.17 4.49 0.00 2.96 3.18 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.91 4.10 0.00 2.07 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.85 0.00 0.00 0.00 0.00 0.00 2.39 2.34 0.00 38 Y 8.22 4.49 0.00 3.18 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 39 A 8.20 4.22 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 40 K 7.71 4.33 0.00 1.94 1.89 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.64 7.81 41 D 7.77 4.49 0.00 2.94 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 42 P 0.00 4.26 0.00 2.04 2.07 0.00 3.74 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 2.02 2.10 0.00 43 T 7.96 3.88 3.74 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 0.45 0.00 0.00 44 Y 7.95 5.13 0.00 3.09 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 45 G 8.35 3.79 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 0.00 0.00 0.00 46 Q 7.91 3.84 0.00 1.89 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 7.03 0.00 0.00 0.00 0.00 0.00 1.54 1.16 0.00 47 Y 7.64 4.34 0.00 3.27 3.06 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 48 I 7.87 3.81 2.09 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.65 0.95 0.00 0.00 49 R 8.03 4.29 0.00 1.75 1.96 0.00 3.16 0.00 0.00 3.43 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.83 0.00 50 S 7.30 4.49 0.00 4.03 4.19 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.24 0.00 2.10 2.12 0.00 3.54 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 2.07 2.16 0.00 52 H 8.13 4.25 0.00 3.28 3.54 0.00 5.62 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 A 7.85 3.95 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 54 R 7.93 3.82 0.00 2.03 1.98 0.00 3.13 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.77 0.00 55 D 8.49 4.42 0.00 2.86 2.73 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 56 T 7.79 3.84 4.40 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 1.18 0.00 0.00 57 L 7.71 3.99 0.00 1.87 1.76 0.80 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 58 T 7.89 3.86 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 1.22 0.00 0.00 59 S 8.30 4.16 0.00 3.92 4.05 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 60 C 8.07 4.63 0.00 3.20 3.15 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 0.00 0.00 0.00 61 G 7.92 3.91 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 0.00 0.00 0.00 62 L 7.80 4.72 0.00 1.84 1.73 1.11 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 63 A 8.40 4.09 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 64 V 8.13 4.13 2.06 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 0.84 0.00 0.00 0.93 0.00 0.00 65 P 0.00 4.44 0.00 2.29 2.13 0.00 3.87 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.26 0.00 66 H 8.32 4.69 0.00 3.19 3.30 0.00 5.70 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 C 8.44 4.51 0.00 3.00 3.03 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 0.00 0.00 0.00