NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.3604 8.2493 123.5832 51.9710 20.4815 177.5591 2 S 4.5928 7.9404 109.1132 58.5925 65.0605 171.7500 3 D 4.9595 8.9933 119.0305 49.7225 41.8133 175.5736 4 G 4.4139 7.1438 111.9446 44.8297 0.0000 169.6772 5 L 4.3978 7.4998 118.4500 54.2655 43.0689 174.0114 6 P 4.5964 0.0000 0.0000 61.2332 29.9796 173.1517 7 N 4.8902 7.3601 117.6221 52.6315 43.2514 174.4423 8 K 4.3579 8.2358 118.9138 55.2004 33.0233 174.3551 9 K 4.5995 7.8825 127.9018 56.1161 39.0609 175.9420 10 R 4.1914 7.7783 117.3625 55.9549 34.6623 175.1288 11 K 3.6462 8.7097 122.5555 57.1852 29.2098 176.8311 12 R 4.2423 7.4216 116.6806 55.6736 31.4067 177.6226 13 R 4.2663 8.2037 119.6209 55.4013 30.9792 175.6942 14 V 4.3499 7.7263 110.3684 59.4718 35.0146 175.7669 15 L 4.5007 8.0654 123.7134 53.4029 44.4876 175.8314 16 F 5.2445 8.8133 122.3343 56.3938 41.8113 176.3106 17 T 4.5407 8.1942 117.9900 62.2721 69.7258 175.4038 18 K 4.2303 8.4529 119.8646 59.1773 32.3135 178.5586 19 A 4.2332 7.8676 122.4794 55.0682 18.5219 179.3940 20 Q 3.8243 7.8898 116.3160 59.2306 28.7900 178.7009 21 T 4.0004 8.1573 110.6761 64.4385 68.6713 176.3044 22 Y 4.1907 7.5245 119.6582 60.9282 38.8117 177.7535 23 E 3.7773 7.8753 119.0304 59.1127 29.3232 179.4066 24 L 3.8651 7.4100 118.9740 57.7049 41.0639 179.3505 25 E 4.2519 7.9010 118.6849 59.1147 28.2102 179.3699 26 R 4.0742 7.7260 116.1409 58.8459 29.7154 178.9149 27 R 4.2748 7.8687 118.9047 58.5866 29.9491 178.2380 28 F 4.5119 8.0482 119.3305 60.3614 39.4433 177.1446 29 R 4.0970 7.5636 116.1359 59.0683 30.2846 177.8488 30 Q 4.2496 7.3918 117.3219 56.3001 29.4995 174.7432 31 Q 4.5742 7.6250 116.7912 54.1478 32.6076 174.9166 32 R 4.4687 8.2232 116.6522 57.5247 31.7066 176.5819 33 Y 4.9889 7.0726 112.6687 55.2904 40.9840 174.3802 34 L 4.6115 8.4442 120.7732 53.5452 43.1374 176.4115 35 S 4.5353 8.7561 118.7271 57.1638 65.5952 174.5799 36 A 4.0112 8.5757 124.0023 55.3108 17.7125 178.3475 37 P 4.2328 0.0000 0.0000 64.6545 31.7741 177.5886 38 E 4.4485 8.0569 114.6239 56.9181 30.1959 177.8556 39 R 4.0273 7.9539 120.2286 59.0968 30.1469 177.8328 40 E 4.1014 7.9865 117.9561 58.8316 29.4350 178.3431 41 H 4.2109 8.1230 118.0997 58.5341 29.9186 176.6686 42 L 4.0014 7.6762 120.7731 57.6076 41.8418 178.4648 43 A 4.0347 7.7635 120.0431 54.4493 18.3126 179.3972 44 S 4.1572 7.5853 112.8997 60.7790 63.1419 176.1391 45 L 4.0787 7.6043 122.7803 57.1869 41.9428 177.9496 46 I 4.1157 7.3910 111.0020 59.6898 40.0065 174.4638 47 R 3.7171 8.4104 118.7950 56.3544 26.7125 173.3320 48 L 4.6952 8.1392 118.4116 53.4529 46.1511 176.0721 49 T 4.5229 8.1025 108.2716 60.1125 70.0645 174.2406 50 P 4.2732 0.0000 0.0000 65.5682 31.6837 178.3792 51 T 4.1625 7.9147 112.3533 63.8299 67.9638 176.3106 52 Q 4.2425 7.8696 119.7262 58.6581 28.4861 178.6524 53 V 3.8367 7.6766 120.9970 64.5520 31.3192 178.2598 54 K 4.0886 7.9278 120.2489 59.2639 31.7665 178.2255 55 I 4.2687 7.6703 117.9553 62.0164 36.8100 177.8548 56 W 4.0813 8.2387 130.8637 60.4477 30.4452 177.6141 57 F 4.2601 8.3201 115.3034 59.4576 38.5847 177.2815 58 Q 4.2595 7.8107 117.9836 58.9316 29.3617 176.9912 59 N 4.4195 7.7937 115.3951 55.2479 38.6050 176.9615 60 H 3.7343 7.4020 116.6447 57.0962 29.5039 175.7533 61 R 4.6013 7.9569 117.9437 55.6876 29.5797 176.0639 62 Y 4.1222 7.4199 114.6230 57.5326 39.5674 174.0549 63 K 3.8177 7.8849 112.1945 58.3721 31.4505 176.4089 64 T 4.4072 7.7112 114.0565 65.6613 69.6866 175.9534 65 K 4.3890 7.6904 122.4331 54.5128 31.4660 175.1053 66 R 4.2922 7.0268 113.3430 56.3370 31.5051 173.9632 67 A 4.4361 8.6433 118.7114 52.4425 18.5242 178.4816 68 Q 4.2456 7.6059 119.4650 55.6151 27.8866 174.9611 69 N 4.9611 7.3512 122.4649 50.9296 39.1958 173.9017 70 E 3.8018 8.1838 120.5376 58.6596 30.0787 178.0713 71 K 4.3312 7.8751 118.5174 54.7963 34.6712 175.8617 72 G 3.4550 9.3786 112.1054 46.8118 0.0000 171.3878 73 Y 4.5517 7.5320 115.1124 55.8700 40.6311 176.8952 74 E 4.4873 8.6535 126.6872 52.8379 30.5512 174.9986 75 G 3.9744 9.4102 112.4259 44.2541 0.0000 173.7292 76 H 4.7618 8.6614 119.7844 54.2958 31.3735 170.1882 77 P 4.0720 0.0000 0.0000 62.1764 31.3476 176.8852 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 8.25 4.36 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 2 S 7.94 4.59 0.00 4.15 4.15 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 3 D 8.99 4.96 0.00 2.64 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 4 G 7.14 4.41 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 5 L 7.50 4.40 0.00 1.70 1.58 0.89 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 6 P 0.00 4.60 0.00 2.19 2.12 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.97 0.00 7 N 7.36 4.89 0.00 2.65 2.72 0.00 0.00 6.90 7.60 0.00 0.00 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 K 8.24 4.36 0.00 1.61 1.67 0.00 1.66 0.00 0.00 1.61 0.00 0.00 2.81 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.30 1.45 7.81 9 K 7.88 4.60 0.00 1.70 1.49 0.00 1.86 0.00 0.00 1.74 0.00 0.00 3.20 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.54 7.81 10 R 7.78 4.19 0.00 1.43 1.40 0.00 3.16 0.00 0.00 2.78 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.50 0.00 11 K 8.71 3.65 0.00 1.97 2.00 0.00 1.41 0.00 0.00 1.67 0.00 0.00 2.81 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.23 1.44 7.81 12 R 7.42 4.24 0.00 1.75 1.85 0.00 3.33 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.51 0.00 13 R 8.20 4.27 0.00 1.81 2.03 0.00 3.09 0.00 0.00 3.19 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.53 0.00 14 V 7.73 4.35 1.18 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 0.80 0.00 0.00 0.58 0.00 0.00 15 L 8.07 4.50 0.00 1.51 1.55 0.95 0.73 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 16 F 8.81 5.24 0.00 2.93 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 17 T 8.19 4.54 4.27 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 1.22 0.00 0.00 18 K 8.45 4.23 0.00 1.98 2.07 0.00 1.47 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.47 7.81 19 A 7.87 4.23 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 20 Q 7.89 3.82 0.00 2.14 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 7.01 0.00 0.00 0.00 0.00 0.00 2.34 2.13 0.00 21 T 8.16 4.00 4.39 0.00 0.00 0.00 0.00 0.00 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 22 Y 7.52 4.19 0.00 3.22 3.19 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 23 E 7.88 3.78 0.00 1.94 1.89 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 2.51 2.48 0.00 24 L 7.41 3.87 0.00 0.91 0.13 0.02 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 25 E 7.90 4.25 0.00 2.08 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 0.00 2.51 2.66 0.00 26 R 7.73 4.07 0.00 1.84 1.99 0.00 2.21 0.00 0.00 2.92 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.50 0.00 27 R 7.87 4.27 0.00 2.07 2.08 0.00 3.24 0.00 0.00 3.04 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.72 0.00 28 F 8.05 4.51 0.00 3.36 3.40 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 29 R 7.56 4.10 0.00 1.89 1.97 0.00 3.42 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.82 0.00 30 Q 7.39 4.25 0.00 2.16 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.65 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 31 Q 7.62 4.57 0.00 2.10 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.35 0.00 0.00 0.00 0.00 0.00 2.21 2.33 0.00 32 R 8.22 4.47 0.00 1.92 2.09 0.00 3.29 0.00 0.00 3.34 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.48 0.00 33 Y 7.07 4.99 0.00 2.96 2.92 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 L 8.44 4.61 0.00 1.79 1.67 -0.10 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 35 S 8.76 4.54 0.00 4.09 4.09 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 36 A 8.58 4.01 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 37 P 0.00 4.23 0.00 2.02 2.12 0.00 3.66 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.14 0.00 38 E 8.06 4.45 0.00 2.17 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 2.24 2.50 0.00 39 R 7.95 4.03 0.00 2.10 1.94 0.00 3.12 0.00 0.00 3.23 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.60 0.00 40 E 7.99 4.10 0.00 2.00 1.98 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 2.47 2.46 0.00 41 H 8.12 4.21 0.00 3.34 3.39 0.00 5.67 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 42 L 7.68 4.00 0.00 1.90 1.81 0.86 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 43 A 7.76 4.03 1.31 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 0.00 0.00 44 S 7.59 4.16 0.00 3.72 3.86 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 0.00 0.00 0.00 45 L 7.60 4.08 0.00 1.72 1.81 0.91 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 46 I 7.39 4.12 1.80 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.74 0.86 0.00 0.00 47 R 8.41 3.72 0.00 1.89 2.07 0.00 3.20 0.00 0.00 3.19 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.64 0.00 48 L 8.14 4.70 0.00 1.49 1.59 0.30 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 49 T 8.10 4.52 4.27 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 1.26 0.00 0.00 50 P 0.00 4.27 0.00 2.22 2.47 0.00 3.60 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 2.12 2.15 0.00 51 T 7.91 4.16 4.29 0.00 0.00 0.00 0.00 0.00 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 52 Q 7.87 4.24 0.00 2.67 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.82 0.00 0.00 0.00 0.00 0.00 2.60 2.53 0.00 53 V 7.68 3.84 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 1.02 0.00 0.00 1.02 0.00 0.00 54 K 7.93 4.09 0.00 2.14 1.94 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.52 1.69 7.81 55 I 7.67 4.27 1.91 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.25 1.02 0.00 0.00 56 W 8.24 4.08 0.00 3.68 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 57 F 8.32 4.26 0.00 3.34 3.44 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.81 4.26 0.00 2.35 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.98 0.00 0.00 0.00 0.00 0.00 2.40 2.48 0.00 59 N 7.79 4.42 0.00 2.62 2.66 0.00 0.00 6.90 7.95 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 60 H 7.40 3.73 0.00 2.32 1.82 0.00 5.84 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 R 7.96 4.60 0.00 2.05 2.24 0.00 3.16 0.00 0.00 3.32 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.98 0.00 62 Y 7.42 4.12 0.00 2.99 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 63 K 7.88 3.82 0.00 1.99 1.82 0.00 1.48 0.00 0.00 1.97 0.00 0.00 2.72 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.25 1.51 7.81 64 T 7.71 4.41 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 1.10 0.00 0.00 65 K 7.69 4.39 0.00 1.76 1.82 0.00 1.86 0.00 0.00 1.79 0.00 0.00 3.10 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.44 1.40 7.81 66 R 7.03 4.29 0.00 1.85 1.87 0.00 3.00 0.00 0.00 3.21 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.51 0.00 67 A 8.64 4.44 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 Q 7.61 4.25 0.00 1.99 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 7.29 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 69 N 7.35 4.96 0.00 2.55 2.33 0.00 0.00 6.73 7.74 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 70 E 8.18 3.80 0.00 2.10 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 0.00 2.46 2.35 0.00 71 K 7.88 4.33 0.00 1.58 1.63 0.00 1.77 0.00 0.00 1.73 0.00 0.00 3.10 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.31 1.41 7.81 72 G 9.38 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 Y 7.53 4.55 0.00 2.86 2.76 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 0.00 0.00 0.00 74 E 8.65 4.49 0.00 1.80 1.78 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 2.22 2.16 0.00 75 G 9.41 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 76 H 8.66 4.76 0.00 3.07 3.13 0.00 5.73 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 P 0.00 4.07 0.00 1.57 1.62 0.00 3.76 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.77 0.00