NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.5557 8.3193 117.1031 57.3580 63.8578 173.3723 2 P 4.1846 0.0000 0.0000 64.8217 31.8237 175.6988 3 Y 4.7513 8.7486 115.2859 55.8272 42.0546 176.0192 4 S 4.9042 8.3113 117.7463 56.4785 65.5340 174.5544 5 S 4.3639 8.4928 119.0996 59.0473 63.0614 174.0008 6 D 4.9506 8.4663 122.6448 53.0971 39.9147 175.4922 7 T 4.2747 7.9727 109.2407 61.9266 69.9384 173.7543 8 T 4.4739 8.2143 121.1127 60.8996 70.1299 172.4784 9 P 4.4193 0.0000 0.0000 62.8482 31.7477 176.3233 10 C 4.9930 8.6178 119.7882 54.9902 43.4665 173.6362 11 C 4.9970 7.9612 117.4869 55.3986 42.3921 174.2973 12 F 4.4876 8.3978 117.9729 56.6748 40.8781 174.5678 13 A 4.6133 7.5374 121.6072 50.4361 22.1447 174.6289 14 Y 5.1334 8.1271 116.6886 55.7917 40.8557 176.0765 15 I 3.8573 8.6710 124.8561 61.2813 38.4083 175.0305 16 A 4.3771 8.3242 131.6820 54.8325 19.6720 178.4366 17 R 3.8779 7.6041 113.1438 55.0365 30.1383 177.1800 18 P 2.0000 0.0000 0.0000 60.9931 31.7170 175.8239 19 L 4.0190 6.0003 123.1646 53.6082 42.8096 174.9062 20 P 4.2575 0.0000 0.0000 62.9979 31.8196 176.5577 21 R 3.6621 8.7462 123.1736 58.7217 30.3751 176.5030 22 A 3.7457 7.8707 119.4277 54.2950 18.4579 176.2717 23 H 4.1687 8.7348 117.4454 56.5210 26.6104 175.0632 24 I 3.9012 7.2702 119.9567 61.7649 37.4827 176.3349 25 K 4.2900 8.9726 125.4642 58.9490 32.6205 176.3182 26 E 4.9625 7.9935 118.1807 55.6714 33.4888 172.2012 27 Y 5.5087 8.1347 117.8775 55.9683 41.1835 174.1295 28 F 4.3038 8.2003 113.0741 56.0935 41.5798 172.4092 29 Y 5.1319 8.4315 118.9552 57.1715 38.7748 175.7401 30 T 4.3102 8.6820 114.9130 61.4230 69.8890 174.2429 31 S 4.1933 8.9945 117.4925 58.6496 62.8511 175.7047 32 G 3.7583 8.7069 114.8806 48.4238 0.0000 174.8695 33 K 4.0346 8.2224 119.4054 59.4964 32.2217 177.2310 34 C 4.4937 7.8602 115.0459 56.7949 40.6461 174.1436 35 S 4.1257 8.5743 116.6852 60.3053 63.0981 174.3074 36 N 4.9891 7.6540 117.6014 50.2537 40.6680 172.5800 37 P 4.3902 0.0000 0.0000 62.9301 32.3134 175.1980 38 A 4.6254 8.0395 120.0790 51.3731 23.4556 175.0871 39 V 4.4663 8.1444 119.2760 60.9882 34.1763 174.6044 40 V 4.4275 8.2987 128.3039 60.9657 33.8212 173.9613 41 F 5.3403 8.8430 127.4512 56.2037 40.9303 175.3559 42 V 4.7058 9.0413 125.8143 61.6595 31.9442 175.7868 43 T 4.5737 9.2441 119.3951 60.8662 69.5128 175.5480 44 A 3.9444 8.5267 123.7009 55.0075 18.4104 178.1466 45 A 4.3217 8.1626 119.2439 52.7104 18.5088 177.6175 46 N 4.3607 8.2109 112.4095 53.8756 35.8936 177.7023 47 A 4.4892 8.1520 121.6019 52.4374 20.2632 177.7725 48 Q 4.9055 8.8072 122.1027 54.7890 29.2580 174.8974 49 V 4.3112 8.8629 125.5488 61.5917 33.7122 174.1358 50 C 5.0581 8.8383 124.9786 56.5917 36.6314 172.3982 51 A 5.1840 8.9096 124.7067 49.9804 22.8729 174.6767 52 N 3.4164 8.2099 119.3264 51.3629 38.9463 174.1813 53 P 4.1731 0.0000 0.0000 64.5527 31.2901 176.6923 54 E 4.1876 8.2498 118.2923 57.3355 30.2584 177.4581 55 K 4.1433 7.6072 119.7150 55.3908 33.8824 177.4501 56 K 3.8510 8.6418 124.5847 59.6280 32.1854 179.1820 57 W 4.2056 8.3028 116.3519 59.4936 27.9966 178.2252 58 V 2.7428 6.3630 118.3627 65.5910 30.4938 177.9559 59 R 3.9133 7.9148 120.2548 59.9901 29.7482 179.3604 60 E 4.0710 8.4024 118.2512 61.2351 29.7522 180.5120 61 Y 4.3542 8.7412 117.9598 61.2474 38.0492 179.0336 62 I 3.3673 7.6557 119.8602 64.5458 36.9843 177.7349 63 N 4.2564 7.5414 115.6096 56.9417 38.9460 176.4770 64 S 4.2223 8.3255 114.6114 61.3083 62.6095 176.0862 65 L 4.0343 8.6630 122.1875 57.9710 41.2501 179.2496 66 E 4.2715 8.3391 116.4388 58.3957 29.5118 178.0344 67 M 4.3720 7.9704 116.8901 54.6062 32.5344 175.8752 68 S 4.6508 7.5149 119.4836 58.1406 64.7571 171.8821 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 S 8.32 4.56 0.00 3.65 3.77 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 2 P 0.00 4.18 0.00 2.32 2.26 0.00 3.75 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 2.32 2.22 0.00 3 Y 8.75 4.75 0.00 2.86 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 4 S 8.31 4.90 0.00 3.85 3.77 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 5 S 8.49 4.36 0.00 3.86 3.81 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.47 4.95 0.00 2.72 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 7 T 7.97 4.27 4.26 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 1.23 0.00 0.00 8 T 8.21 4.47 4.26 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 1.23 0.00 0.00 9 P 0.00 4.42 0.00 2.35 2.16 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 2.12 2.00 0.00 10 C 8.62 4.99 0.00 2.75 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.96 5.00 0.00 2.70 2.69 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 0.00 0.00 0.00 12 F 8.40 4.49 0.00 2.95 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 13 A 7.54 4.61 1.19 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 0.00 0.00 14 Y 8.13 5.13 0.00 3.01 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 15 I 8.67 3.86 2.03 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.81 1.28 0.00 0.00 16 A 8.32 4.38 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 17 R 7.60 3.88 0.00 1.84 1.75 0.00 3.30 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.22 0.00 18 P 0.00 2.00 0.00 1.41 0.64 0.00 3.29 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.97 0.00 19 L 6.00 4.02 0.00 1.63 1.64 0.99 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.26 0.00 2.08 1.98 0.00 3.72 0.00 0.00 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.04 0.00 21 R 8.75 3.66 0.00 1.27 1.68 0.00 2.25 0.00 0.00 2.25 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.33 0.00 22 A 7.87 3.75 1.11 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 0.00 0.00 0.00 0.00 0.00 23 H 8.73 4.17 0.00 3.29 3.38 0.00 5.91 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.27 3.90 1.83 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.64 1.02 0.00 0.00 25 K 8.97 4.29 0.00 1.86 1.91 0.00 1.86 0.00 0.00 1.67 0.00 0.00 2.88 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.50 1.44 7.81 26 E 7.99 4.96 0.00 2.12 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 2.28 2.36 0.00 27 Y 8.13 5.51 0.00 2.66 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 28 F 8.20 4.30 0.00 2.92 2.88 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 29 Y 8.43 5.13 0.00 2.98 2.88 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 30 T 8.68 4.31 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 1.28 0.00 0.00 31 S 8.99 4.19 0.00 3.89 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 32 G 8.71 3.76 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 0.00 0.00 0.00 33 K 8.22 4.03 0.00 1.75 1.91 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.49 1.43 7.81 34 C 7.86 4.49 0.00 3.01 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 35 S 8.57 4.13 0.00 4.02 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 36 N 7.65 4.99 0.00 2.55 2.74 0.00 0.00 6.93 8.02 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 37 P 0.00 4.39 0.00 2.03 1.95 0.00 3.75 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 2.07 0.00 38 A 8.04 4.63 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.14 4.47 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 -0.02 0.00 0.00 0.92 0.00 0.00 40 V 8.30 4.43 0.67 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 0.58 0.00 0.00 0.62 0.00 0.00 41 F 8.84 5.34 0.00 3.11 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 42 V 9.04 4.71 2.23 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 1.14 0.00 0.00 1.18 0.00 0.00 43 T 9.24 4.57 4.31 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 1.31 0.00 0.00 44 A 8.53 3.94 1.39 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 0.00 0.00 0.00 45 A 8.16 4.32 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 46 N 8.21 4.36 0.00 2.93 2.80 0.00 0.00 6.84 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 47 A 8.15 4.49 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 48 Q 8.81 4.91 0.00 2.05 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.71 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 49 V 8.86 4.31 2.30 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 1.21 0.00 0.00 1.04 0.00 0.00 50 C 8.84 5.06 0.00 3.04 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 51 A 8.91 5.18 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 52 N 8.21 3.42 0.00 1.57 2.30 0.00 0.00 6.82 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 P 0.00 4.17 0.00 2.10 2.08 0.00 3.34 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.90 0.00 54 E 8.25 4.19 0.00 1.88 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 2.21 2.26 0.00 55 K 7.61 4.14 0.00 1.35 1.65 0.00 1.78 0.00 0.00 1.55 0.00 0.00 2.85 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.41 1.66 7.81 56 K 8.64 3.85 0.00 1.89 1.89 0.00 1.62 0.00 0.00 1.88 0.00 0.00 3.09 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.63 7.81 57 W 8.30 4.21 0.00 3.41 3.22 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 0.00 58 V 6.36 2.74 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 0.65 0.00 0.00 -0.58 0.00 0.00 59 R 7.91 3.91 0.00 2.02 1.92 0.00 3.19 0.00 0.00 3.32 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.53 0.00 60 E 8.40 4.07 0.00 1.96 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 2.24 2.22 0.00 61 Y 8.74 4.35 0.00 2.85 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 62 I 7.66 3.37 1.67 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.66 0.33 0.00 0.00 63 N 7.54 4.26 0.00 2.73 3.04 0.00 0.00 7.30 7.51 0.00 0.00 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 S 8.33 4.22 0.00 3.88 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 65 L 8.66 4.03 0.00 2.00 1.89 1.23 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.34 4.27 0.00 2.01 2.09 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 2.58 2.73 0.00 67 M 7.97 4.37 0.00 1.96 2.09 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.85 2.54 0.00 68 S 7.51 4.65 0.00 3.95 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