NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 5.4049 8.5298 120.4287 55.7748 33.6697 174.1796 2 Q 4.5163 8.6157 124.3482 53.7245 31.2511 172.6546 3 S 5.1333 9.3886 118.4711 57.2543 64.5458 174.3532 4 I 4.8578 8.6402 126.6194 59.6732 41.7565 174.7380 5 N 5.1228 8.6827 122.2739 51.2327 38.9189 175.7118 6 F 4.1577 8.9149 123.4696 62.4752 39.3530 178.4221 7 R 3.6792 8.1035 119.3922 61.7159 29.0329 180.5491 8 T 4.0288 7.7822 114.9098 66.1426 68.7941 176.1864 9 A 4.0553 8.0718 122.9004 55.2481 18.2329 179.6315 10 R 3.7618 7.4882 115.8562 59.3926 30.2241 178.4371 11 G 3.8328 7.8076 102.8186 46.0208 0.0000 173.5670 12 N 5.0709 7.8410 118.6558 51.8047 40.4766 176.6846 13 L 3.8971 8.2241 122.0466 58.1800 42.1908 177.6939 14 S 4.1044 8.1385 115.0485 62.1556 62.4099 176.5382 15 E 3.9626 8.0801 120.3756 60.9406 29.5372 180.5002 16 V 3.7775 7.9336 119.7365 66.2435 31.5038 178.3016 17 L 4.0258 8.1709 118.4655 57.5487 41.1379 179.2636 18 N 4.3047 7.9353 115.9167 56.5019 38.8158 176.7768 19 N 4.4617 8.1944 117.7227 56.2743 38.5920 177.5493 20 V 4.1111 7.8420 120.9498 65.5636 31.3840 177.5972 21 E 4.0428 8.1953 117.5818 58.9029 29.4402 177.7133 22 A 4.4193 7.3372 117.8799 51.7235 19.0379 177.4812 23 G 3.9840 8.1722 105.6825 45.3854 0.0000 174.6581 24 E 4.1166 8.2388 121.2070 56.1080 30.5697 174.5866 25 E 5.0688 8.6196 123.7651 54.6631 32.3707 174.8725 26 V 4.7136 8.4009 124.1583 60.9065 34.2300 174.0356 27 E 4.6325 8.8229 130.0445 56.1015 30.9935 175.1660 28 I 5.1110 9.1240 128.1908 59.7560 39.4779 174.6107 29 T 4.9839 8.7294 116.8833 59.9463 71.1967 173.3573 30 R 4.5212 8.4444 123.9871 54.9725 33.8268 176.6921 31 R 3.8921 9.0303 119.9415 59.3047 29.4183 178.9668 32 G 4.1950 7.8412 105.4518 44.7021 0.0000 172.4519 33 R 4.6526 7.5160 117.1056 54.2013 32.7906 174.8819 34 E 4.2417 8.4461 113.7260 55.0430 30.3448 172.3041 35 P 4.7932 0.0000 0.0000 62.1508 32.5050 175.5919 36 A 4.8285 8.7820 124.2243 50.3629 22.3829 175.6192 37 V 4.8425 8.0798 117.6880 61.3421 34.8800 174.5076 38 I 4.5797 8.6215 128.4451 59.8318 38.9256 175.1671 39 V 4.9064 8.0987 125.1574 59.5928 34.8256 175.1605 40 S 4.2484 8.6162 116.0513 58.1954 63.7502 175.3013 41 K 3.9285 8.7665 122.8686 59.6252 31.9208 178.9409 42 A 3.9662 7.9584 120.4830 55.5342 18.3067 179.4136 43 T 3.4925 7.8015 114.0154 66.7102 68.4994 176.3166 44 F 4.0175 8.1566 122.3579 61.5701 39.2331 177.0382 45 E 3.7739 8.4895 117.8094 59.1426 29.2615 178.9499 46 A 3.9759 8.0231 121.0435 55.7430 18.3958 179.4036 47 Y 4.2690 7.9483 114.9881 60.9117 37.8027 178.7852 48 K 3.8008 8.1073 123.1694 59.9392 32.2068 179.5906 49 K 3.8935 8.2419 124.0822 59.8226 31.7284 180.6255 50 A 4.0638 8.0060 121.9880 54.8166 18.0606 179.5494 51 A 3.9272 8.0393 118.5812 55.2504 18.5278 179.6950 52 L 4.0567 7.8864 116.3159 58.7555 41.8696 178.6699 53 D 4.3370 8.6625 117.2875 57.5285 42.0701 178.0298 54 A 4.2942 8.0969 127.7885 50.1633 16.9653 178.1163 55 E 4.6484 7.7568 118.3161 56.0864 30.6623 177.6126 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 8.53 5.40 0.00 2.07 2.09 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.41 0.00 2 Q 8.62 4.52 0.00 2.33 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.79 0.00 0.00 0.00 0.00 0.00 2.32 1.99 0.00 3 S 9.39 5.13 0.00 3.91 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 4 I 8.64 4.86 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 1.28 0.57 0.90 0.00 0.00 5 N 8.68 5.12 0.00 2.93 2.97 0.00 0.00 6.35 8.12 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 6 F 8.91 4.16 0.00 3.19 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 7 R 8.10 3.68 0.00 1.86 1.92 0.00 3.31 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.29 0.00 8 T 7.78 4.03 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 9 A 8.07 4.06 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 R 7.49 3.76 0.00 1.21 1.72 0.00 3.13 0.00 0.00 3.06 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.50 0.00 11 G 7.81 3.83 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 0.00 0.00 0.00 12 N 7.84 5.07 0.00 2.81 2.71 0.00 0.00 6.50 7.35 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 13 L 8.22 3.90 0.00 1.80 1.62 0.88 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.14 4.10 0.00 3.90 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 15 E 8.08 3.96 0.00 2.01 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 2.31 1.94 0.00 16 V 7.93 3.78 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 0.95 0.00 0.00 0.96 0.00 0.00 17 L 8.17 4.03 0.00 1.83 1.68 0.90 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 18 N 7.94 4.30 0.00 2.88 2.87 0.00 0.00 7.05 8.11 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 19 N 8.19 4.46 0.00 2.97 2.86 0.00 0.00 6.72 6.97 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 20 V 7.84 4.11 2.22 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 1.35 0.00 0.00 0.98 0.00 0.00 21 E 8.20 4.04 0.00 2.25 2.02 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 2.32 2.33 0.00 22 A 7.34 4.42 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.17 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 0.00 0.00 0.00 24 E 8.24 4.12 0.00 2.06 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 2.38 2.40 0.00 25 E 8.62 5.07 0.00 1.99 1.87 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 2.37 2.33 0.00 26 V 8.40 4.71 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 0.95 0.00 0.00 0.93 0.00 0.00 27 E 8.82 4.63 0.00 2.16 1.82 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 2.32 2.31 0.00 28 I 9.12 5.11 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 1.30 0.58 1.01 0.00 0.00 29 T 8.73 4.98 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 1.23 0.00 0.00 30 R 8.44 4.52 0.00 1.70 1.73 0.00 2.89 0.00 0.00 3.03 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.59 0.00 31 R 9.03 3.89 0.00 1.82 1.85 0.00 3.22 0.00 0.00 3.23 7.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.24 0.00 32 G 7.84 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 0.00 0.00 0.00 0.00 33 R 7.52 4.65 0.00 1.88 1.86 0.00 3.19 0.00 0.00 3.19 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.64 0.00 34 E 8.45 4.24 0.00 2.01 1.77 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 2.23 1.90 0.00 35 P 0.00 4.79 0.00 1.95 2.09 0.00 3.62 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.10 0.00 36 A 8.78 4.83 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 37 V 8.08 4.84 2.12 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 0.89 0.00 0.00 0.97 0.00 0.00 38 I 8.62 4.58 1.86 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 1.26 0.34 0.88 0.00 0.00 39 V 8.10 4.91 2.12 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 0.80 0.00 0.00 0.92 0.00 0.00 40 S 8.62 4.25 0.00 4.00 4.17 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.77 3.93 0.00 1.84 1.85 0.00 1.73 0.00 0.00 1.83 0.00 0.00 2.98 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.54 1.57 7.81 42 A 7.96 3.97 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.80 3.49 4.21 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 0.52 0.00 0.00 44 F 8.16 4.02 0.00 3.11 3.21 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 45 E 8.49 3.77 0.00 2.18 1.96 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 2.67 2.52 0.00 46 A 8.02 3.98 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 47 Y 7.95 4.27 0.00 2.84 2.86 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 48 K 8.11 3.80 0.00 1.14 1.63 0.00 1.21 0.00 0.00 1.55 0.00 0.00 2.97 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.29 1.25 7.81 49 K 8.24 3.89 0.00 1.78 1.81 0.00 1.87 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.38 1.34 7.81 50 A 8.01 4.06 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 51 A 8.04 3.93 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.89 4.06 0.00 2.01 1.72 0.92 1.36 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 53 D 8.66 4.34 0.00 2.59 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 54 A 8.10 4.29 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 55 E 7.76 4.65 0.00 1.95 1.65 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 1.98 1.70 0.00