NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 D 4.4035 8.3493 120.3120 54.3476 39.5684 173.0887 6 I 2.9678 7.9218 112.3798 62.0226 35.7374 170.9151 7 D 4.3990 7.7166 132.4156 55.3112 46.8211 179.2379 8 E 4.1681 7.7094 116.9527 58.5010 30.5692 178.7656 9 R 3.5855 8.0859 117.0160 59.4825 29.3308 178.4848 10 N 3.1400 6.9618 117.4091 54.5690 38.3706 177.3886 11 I 3.5168 6.9417 121.5436 64.2274 37.0771 178.3581 12 F 3.1944 8.0819 118.7496 60.2992 38.6785 177.6770 13 F 2.3000 8.2378 116.9745 60.1314 38.5588 177.5226 14 E 3.8200 7.8302 118.3542 59.3785 29.5584 178.8764 15 L 4.0255 7.9923 119.2019 57.7713 41.5412 179.5414 16 F 4.7085 8.4859 118.7395 60.1882 38.7993 177.3229 17 D 4.7990 8.5958 118.5702 57.0244 40.9207 177.9544 18 R 3.8667 8.1384 119.3490 59.0557 30.0233 176.4247 19 Y 4.5419 7.7859 111.6107 56.7680 38.4268 176.5176 20 K 3.9735 8.3388 115.5478 57.9252 29.4619 174.5352 21 L 4.3528 9.0324 122.0548 53.8153 43.3925 175.7771 22 D 4.8197 8.4425 118.8655 53.0091 41.8542 176.7227 23 K 3.8559 8.4237 125.3326 57.1917 32.3655 177.4893 24 F 4.4387 7.9083 116.3050 58.9515 40.1650 176.2651 25 S 3.9514 8.6358 112.8526 61.5650 62.5618 173.8078 26 T 4.9119 7.4675 110.5376 58.8017 72.5797 174.9355 27 W 3.4988 8.8703 132.0904 60.6008 30.7342 178.5006 28 S 3.9706 7.7222 114.8692 60.0382 62.6214 175.5134 29 L 3.3417 7.8578 122.6571 58.1156 41.7943 178.7380 30 Q 4.0226 7.6860 117.4155 58.6192 29.0438 178.2363 31 S 3.2420 7.1428 115.7445 60.5088 62.8953 176.1772 32 K 3.8413 8.0785 121.6035 58.1696 32.2402 178.1414 33 K 3.9725 7.1097 120.3636 58.3697 32.7748 177.3218 34 I 3.7147 6.8950 111.2134 61.4731 37.7060 176.6132 35 E 3.1140 7.3247 118.4996 59.9485 29.7161 176.9231 36 N 4.3996 8.2058 121.8213 56.5379 39.9205 175.4820 37 D 4.4517 7.5162 118.6739 53.5541 41.0134 175.5953 38 P 4.6881 0.0000 0.0000 65.0462 31.8521 178.0632 39 D 4.2948 7.9488 118.1430 56.5577 41.1707 178.2803 40 F 4.2664 7.8544 120.7341 60.9747 39.3386 175.1137 41 Y 4.8582 7.1460 115.8716 57.7603 37.7923 176.4854 42 K 4.1623 8.1839 122.2394 58.6728 32.2923 177.4995 43 I 4.5780 8.0602 118.4833 59.3618 39.2763 175.7255 44 R 4.1138 8.6125 120.6481 57.2785 30.2129 176.2420 45 D 4.5873 7.7009 119.8197 53.0954 40.1746 176.3476 46 D 4.2868 8.4514 125.0275 57.2671 41.1108 177.6455 47 T 4.0292 7.8197 114.5485 65.3738 68.4957 175.4466 48 V 3.9622 7.1530 119.2371 64.2084 32.5620 177.3596 49 R 3.6552 7.2277 118.1341 59.3023 30.1732 178.6922 50 E 2.0000 7.3056 116.1096 58.0981 29.6652 178.5081 51 S 5.1771 7.6558 116.9510 59.9930 62.7116 176.4770 52 L 4.5889 7.9630 122.6909 57.9035 41.7367 178.4798 53 F 4.7639 9.3469 120.1975 62.0697 39.1382 176.9941 54 E 3.4461 8.1281 116.4835 59.0011 29.1971 179.2920 55 E 3.7912 7.7450 117.5933 59.2097 29.4570 179.1345 56 W 3.7261 7.4870 127.3238 60.0752 30.5043 177.1773 57 C 3.4276 7.2779 114.1263 60.0074 28.9912 174.7546 58 G 4.1269 7.5358 109.1427 44.6151 0.0000 171.8985 59 E 4.0982 8.0448 125.2023 55.9601 29.6725 175.4911 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 5 D 8.35 4.40 0.00 2.80 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.92 2.97 1.91 0.00 0.00 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 1.31 0.63 0.95 0.00 0.00 7 D 7.72 4.40 0.00 2.69 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 8 E 7.71 4.17 0.00 2.12 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 2.25 2.18 0.00 9 R 8.09 3.59 0.00 2.13 2.21 0.00 3.55 0.00 0.00 3.44 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.53 0.00 10 N 6.96 3.14 0.00 2.74 2.83 0.00 0.00 7.04 7.49 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 11 I 6.94 3.52 2.04 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 1.46 0.75 0.77 0.00 0.00 12 F 8.08 3.19 0.00 2.76 1.66 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 13 F 8.24 2.30 0.00 2.50 1.45 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.83 3.82 0.00 2.18 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 2.23 2.31 0.00 15 L 7.99 4.03 0.00 1.40 1.55 -0.09 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 16 F 8.49 4.71 0.00 1.69 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 0.00 0.00 0.00 0.00 17 D 8.60 4.80 0.00 3.24 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 18 R 8.14 3.87 0.00 1.73 2.01 0.00 3.10 0.00 0.00 3.07 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 1.31 0.00 19 Y 7.79 4.54 0.00 3.07 2.89 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 20 K 8.34 3.97 0.00 1.84 1.92 0.00 1.69 0.00 0.00 1.75 0.00 0.00 3.30 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.63 7.81 21 L 9.03 4.35 0.00 1.94 1.77 0.74 0.93 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 22 D 8.44 4.82 0.00 2.69 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 23 K 8.42 3.86 0.00 0.79 1.09 0.00 0.91 0.00 0.00 0.61 0.00 0.00 2.92 0.00 0.00 2.71 0.00 0.00 0.00 0.00 0.30 1.16 7.81 24 F 7.91 4.44 0.00 3.06 2.98 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 25 S 8.64 3.95 0.00 3.96 3.87 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 0.00 0.00 0.00 26 T 7.47 4.91 4.32 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 1.27 0.00 0.00 27 W 8.87 3.50 0.00 2.84 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 S 7.72 3.97 0.00 3.84 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 29 L 7.86 3.34 0.00 1.59 1.73 0.88 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 30 Q 7.69 4.02 0.00 2.16 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.86 6.76 0.00 0.00 0.00 0.00 0.00 2.71 2.50 0.00 31 S 7.14 3.24 0.00 2.96 2.63 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 32 K 8.08 3.84 0.00 1.69 1.81 0.00 1.49 0.00 0.00 1.54 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.28 7.81 33 K 7.11 3.97 0.00 1.72 1.80 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.29 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.10 1.30 7.81 34 I 6.89 3.71 1.66 0.00 0.00 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 0.79 -0.36 0.91 0.00 0.00 35 E 7.32 3.11 0.00 1.72 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 2.52 2.40 0.00 36 N 8.21 4.40 0.00 2.69 2.79 0.00 0.00 6.93 8.48 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 37 D 7.52 4.45 0.00 2.88 2.53 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 0.00 0.00 0.00 0.00 38 P 0.00 4.69 0.00 2.23 2.20 0.00 3.62 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.20 0.00 39 D 7.95 4.29 0.00 2.61 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.85 4.27 0.00 2.75 2.48 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 41 Y 7.15 4.86 0.00 3.25 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 42 K 8.18 4.16 0.00 1.90 2.01 0.00 1.66 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.38 7.81 43 I 8.06 4.58 1.62 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 1.71 0.62 0.89 0.00 0.00 44 R 8.61 4.11 0.00 1.93 2.07 0.00 3.17 0.00 0.00 3.21 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 45 D 7.70 4.59 0.00 2.63 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 46 D 8.45 4.29 0.00 2.74 2.65 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 0.00 0.00 0.00 0.00 47 T 7.82 4.03 4.18 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 1.15 0.00 0.00 48 V 7.15 3.96 2.04 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 0.71 0.00 0.00 0.85 0.00 0.00 49 R 7.23 3.66 0.00 2.20 2.64 0.00 3.07 0.00 0.00 2.51 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.74 0.00 50 E 7.31 2.00 0.00 1.16 1.12 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 1.47 1.47 0.00 51 S 7.66 5.18 0.00 4.02 3.94 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 52 L 7.96 4.59 0.00 2.56 2.59 1.09 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 53 F 9.35 4.76 0.00 3.50 3.42 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 0.00 0.00 0.00 0.00 54 E 8.13 3.45 0.00 2.06 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.65 0.00 55 E 7.75 3.79 0.00 2.09 1.94 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 2.34 2.61 0.00 56 W 7.49 3.73 0.00 1.78 2.96 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 57 C 7.28 3.43 0.00 1.50 2.35 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 58 G 7.54 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 0.00 0.00 0.00 0.00 59 E 8.04 4.10 0.00 1.90 1.85 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 2.19 2.21 0.00