NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5162 8.1633 120.6052 55.4688 34.3409 173.6604 2 I 4.5345 9.2846 126.6995 59.3572 39.3747 169.8356 3 V 4.6136 9.1019 120.7931 59.4308 36.2456 174.2539 4 F 5.0148 9.1291 123.8963 56.3143 40.6719 174.8594 5 V 4.3797 8.6948 125.0907 61.2111 33.3213 174.3351 6 R 4.2692 8.6836 128.4155 54.5796 32.1378 174.2075 7 F 5.3696 8.3980 128.8254 56.2602 39.2798 174.1452 8 N 4.1287 8.1679 119.5176 53.5576 37.5864 173.4561 9 S 4.8066 7.2440 109.6074 56.0467 65.5323 174.0137 10 S 4.2756 8.6870 115.6439 60.9954 62.8775 174.1385 11 Y 4.7152 7.7676 117.0672 55.6832 40.4816 174.9983 12 G 4.0989 8.4927 105.2542 44.6582 0.0000 172.3293 13 F 5.1933 7.7253 120.3757 55.2569 39.9260 173.0819 14 P 4.7772 0.0000 0.0000 62.4899 32.2938 175.4054 15 V 4.3764 8.9733 124.7523 60.7980 34.3186 173.8962 16 E 4.7239 8.7844 128.9886 55.7998 30.0133 175.2115 17 V 4.6714 8.9210 121.2076 59.5301 35.2487 173.5093 18 D 5.0258 8.9594 120.2028 51.6246 42.4916 176.7421 19 S 4.1338 8.5358 113.7044 61.3974 62.8393 175.4107 20 D 4.6944 8.7367 117.4136 54.0526 41.3967 176.3409 21 T 4.1194 7.4971 115.5070 64.3431 69.2114 173.8303 22 S 5.1273 9.3405 121.0436 56.9045 65.1264 175.1709 23 I 3.7085 8.7595 123.5238 64.6700 36.7292 178.2861 24 F 4.6329 7.9549 122.6617 60.8978 39.1474 177.2581 25 Q 3.8449 8.0012 116.7706 59.0289 28.2176 178.5717 26 L 3.9965 7.9947 120.6828 58.1065 41.9484 179.1033 27 K 3.9544 8.2930 118.5534 59.5673 31.9846 179.1461 28 E 3.9557 8.3801 118.9188 59.3329 28.9771 179.5189 29 V 3.5335 7.7622 118.3747 66.0628 31.4777 178.1964 30 V 3.4876 7.5272 117.2263 65.2934 31.4063 177.8535 31 A 4.2052 8.3527 122.5260 54.4722 18.0906 179.6759 32 K 4.0258 8.0792 115.5519 59.2944 32.8286 178.8921 33 R 4.0083 7.1540 119.3575 58.4241 30.2835 177.2617 34 Q 4.3293 8.1303 115.0646 54.2639 30.0230 175.3055 35 G 3.8120 8.0578 107.8786 46.8864 0.0000 174.1962 36 V 4.3895 7.2749 117.3007 59.5595 34.7141 172.5290 37 P 4.2358 0.0000 0.0000 63.1525 31.7092 177.2661 38 A 4.1886 8.7736 125.5286 54.8954 18.6067 178.4665 39 D 4.5845 8.1361 113.2249 54.8328 40.1399 176.6008 40 Q 4.6490 8.1392 118.6090 55.7192 30.3600 174.5725 41 L 5.2746 7.7135 119.7903 53.2285 43.7127 176.2077 42 R 4.7872 9.1998 121.3645 54.3275 34.6657 174.4207 43 V 4.8075 8.3427 120.9291 61.2371 34.4973 174.0532 44 I 5.0516 8.9988 128.8471 59.4975 40.4269 174.3601 45 F 5.1678 9.3744 128.8371 56.4482 42.3943 174.5721 46 A 3.5517 9.0816 130.2305 53.3589 15.5618 177.3252 47 G 3.9178 8.2857 104.2999 46.7056 0.0000 173.6800 48 K 4.4959 7.6577 118.5327 53.9221 35.0062 174.9614 49 E 4.6189 8.7873 125.3148 55.8451 30.1395 175.8721 50 L 4.4414 9.0120 128.2666 54.3957 42.8078 176.9138 51 Q 4.1433 8.6508 122.3039 55.4795 29.7458 176.3934 52 N 4.0683 9.1026 122.1378 57.2382 38.9234 175.2942 53 H 4.6942 8.0934 114.1122 56.0339 30.1508 174.3840 54 L 4.4732 8.0307 119.2002 54.1234 42.7327 176.0008 55 T 4.9902 7.9653 110.9226 59.3777 71.7443 175.2567 56 V 3.5041 8.3804 122.1471 66.3859 31.3435 177.7345 57 Q 4.4728 7.8549 113.4278 56.6679 28.1828 175.7686 58 N 4.9860 8.2001 113.8841 53.1916 39.5147 173.1453 59 C 4.9088 7.7103 113.2690 56.8292 32.8615 172.6821 60 D 4.7804 8.6186 116.6664 53.7979 39.4127 176.2622 61 L 4.0569 7.9241 121.0635 54.5849 41.7402 175.6966 62 E 4.7833 8.1719 122.2747 53.6927 32.4616 174.6968 63 Q 4.0268 8.4277 119.6299 57.7439 29.3079 175.8600 64 Q 3.8376 8.5948 123.0884 57.1639 26.8964 173.5385 65 S 4.8577 7.5628 112.4449 57.8671 64.7030 173.0484 66 I 5.1393 8.6027 122.8146 59.5924 39.9475 174.9683 67 V 4.8507 9.3076 121.2914 59.8847 36.2806 174.1839 68 H 5.1800 9.5269 123.7472 54.9179 31.6621 173.1255 69 I 5.0273 8.6095 128.0897 59.7869 39.3066 175.6011 70 V 4.4665 8.4292 119.3261 59.3772 36.7714 174.3855 71 Q 4.7189 8.5283 123.7221 55.8229 29.4360 175.1886 72 R 4.5011 8.5743 129.1156 54.1212 30.4518 174.4714 73 P 4.5359 0.0000 0.0000 62.7357 32.2256 175.7969 74 Q 4.4210 8.3223 117.8405 54.2885 32.2108 175.0561 75 R 4.5018 8.6139 121.5377 54.5429 30.9248 176.2793 76 K 4.1902 8.3485 121.5708 56.4845 33.0407 176.5783 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 8.16 4.52 0.00 2.05 1.95 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.70 0.00 2 I 9.28 4.53 1.70 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.23 0.34 0.00 0.00 3 V 9.10 4.61 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 0.73 0.00 0.00 0.87 0.00 0.00 4 F 9.13 5.01 0.00 2.91 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 5 V 8.69 4.38 1.80 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 0.96 0.00 0.00 0.93 0.00 0.00 6 R 8.68 4.27 0.00 1.76 1.85 0.00 3.30 0.00 0.00 3.03 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.57 0.00 7 F 8.40 5.37 0.00 3.34 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 8 N 8.17 4.13 0.00 2.40 2.57 0.00 0.00 7.11 7.59 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 9 S 7.24 4.81 0.00 3.62 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 10 S 8.69 4.28 0.00 4.04 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 11 Y 7.77 4.72 0.00 3.02 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 12 G 8.49 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.73 5.19 0.00 3.20 3.32 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 14 P 0.00 4.78 0.00 2.04 1.83 0.00 3.65 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.43 0.00 15 V 8.97 4.38 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 0.93 0.00 0.00 1.12 0.00 0.00 16 E 8.78 4.72 0.00 1.96 1.83 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 2.23 2.36 0.00 17 V 8.92 4.67 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 0.81 0.00 0.00 0.91 0.00 0.00 18 D 8.96 5.03 0.00 2.70 2.74 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 0.00 19 S 8.54 4.13 0.00 3.90 4.06 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 20 D 8.74 4.69 0.00 2.55 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 21 T 7.50 4.12 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 1.19 0.00 0.00 22 S 9.34 5.13 0.00 3.98 3.96 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 23 I 8.76 3.71 2.09 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 1.55 0.93 0.95 0.00 0.00 24 F 7.95 4.63 0.00 2.95 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 25 Q 8.00 3.84 0.00 2.32 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.51 0.00 0.00 0.00 0.00 0.00 2.27 2.31 0.00 26 L 7.99 4.00 0.00 1.75 1.85 0.92 0.64 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 27 K 8.29 3.95 0.00 2.29 1.98 0.00 1.76 0.00 0.00 1.84 0.00 0.00 3.11 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.54 1.66 7.81 28 E 8.38 3.96 0.00 2.08 1.92 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 2.22 2.40 0.00 29 V 7.76 3.53 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 1.11 0.00 0.00 1.02 0.00 0.00 30 V 7.53 3.49 2.20 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 0.86 0.00 0.00 1.14 0.00 0.00 31 A 8.35 4.21 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 32 K 8.08 4.03 0.00 1.87 1.92 0.00 1.56 0.00 0.00 1.59 0.00 0.00 2.94 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.68 1.48 7.81 33 R 7.15 4.01 0.00 1.97 1.88 0.00 2.73 0.00 0.00 2.77 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.47 0.00 34 Q 8.13 4.33 0.00 1.71 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.40 0.00 0.00 0.00 0.00 0.00 1.97 1.28 0.00 35 G 8.06 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 0.00 0.00 0.00 36 V 7.27 4.39 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 1.11 0.00 0.00 0.97 0.00 0.00 37 P 0.00 4.24 0.00 2.25 2.11 0.00 3.68 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.13 0.00 38 A 8.77 4.19 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.14 4.58 0.00 2.78 2.81 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 40 Q 8.14 4.65 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.84 0.00 0.00 0.00 0.00 0.00 2.29 2.32 0.00 41 L 7.71 5.27 0.00 1.66 1.66 1.01 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 42 R 9.20 4.79 0.00 1.65 1.87 0.00 3.23 0.00 0.00 3.09 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.68 0.00 43 V 8.34 4.81 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 0.82 0.00 0.00 0.97 0.00 0.00 44 I 9.00 5.05 1.95 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 1.15 0.65 0.94 0.00 0.00 45 F 9.37 5.17 0.00 2.98 2.90 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.08 3.55 0.69 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 0.00 0.00 47 G 8.29 3.92 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 0.00 0.00 0.00 48 K 7.66 4.50 0.00 2.00 1.69 0.00 1.66 0.00 0.00 1.54 0.00 0.00 2.95 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.32 1.47 7.81 49 E 8.79 4.62 0.00 1.99 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 2.30 2.36 0.00 50 L 9.01 4.44 0.00 1.56 1.62 0.96 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 51 Q 8.65 4.14 0.00 2.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.80 0.00 0.00 0.00 0.00 0.00 2.46 2.31 0.00 52 N 9.10 4.07 0.00 2.66 2.74 0.00 0.00 6.66 7.24 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 53 H 8.09 4.69 0.00 3.15 3.27 0.00 5.77 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.03 4.47 0.00 1.97 1.58 0.97 0.92 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 55 T 7.97 4.99 4.24 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 1.26 0.00 0.00 56 V 8.38 3.50 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 0.92 0.00 0.00 1.00 0.00 0.00 57 Q 7.85 4.47 0.00 2.24 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.78 0.00 0.00 0.00 0.00 0.00 2.45 2.33 0.00 58 N 8.20 4.99 0.00 2.84 2.84 0.00 0.00 6.64 7.29 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 59 C 7.71 4.91 0.00 3.03 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 60 D 8.62 4.78 0.00 2.96 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 61 L 7.92 4.06 0.00 1.53 1.48 0.73 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.17 4.78 0.00 2.09 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 2.27 2.27 0.00 63 Q 8.43 4.03 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.66 0.00 0.00 0.00 0.00 0.00 2.35 2.46 0.00 64 Q 8.59 3.84 0.00 2.38 2.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.63 0.00 0.00 0.00 0.00 0.00 2.57 2.40 0.00 65 S 7.56 4.86 0.00 3.72 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 0.00 66 I 8.60 5.14 1.97 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.09 1.01 0.00 0.00 67 V 9.31 4.85 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 0.43 0.00 0.00 0.98 0.00 0.00 68 H 9.53 5.18 0.00 3.14 3.19 0.00 5.56 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 I 8.61 5.03 1.99 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 1.27 0.87 1.08 0.00 0.00 70 V 8.43 4.47 1.83 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 0.20 0.00 0.00 0.80 0.00 0.00 71 Q 8.53 4.72 0.00 2.27 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.94 0.00 0.00 0.00 0.00 0.00 2.55 2.44 0.00 72 R 8.57 4.50 0.00 1.87 1.85 0.00 3.31 0.00 0.00 3.27 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.56 0.00 73 P 0.00 4.54 0.00 2.22 2.04 0.00 3.75 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.98 0.00 74 Q 8.32 4.42 0.00 2.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.92 0.00 0.00 0.00 0.00 0.00 2.25 2.29 0.00 75 R 8.61 4.50 0.00 1.77 1.87 0.00 3.15 0.00 0.00 3.23 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 76 K 8.35 4.19 0.00 1.68 1.64 0.00 1.78 0.00 0.00 1.74 0.00 0.00 3.04 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.32 1.39 7.81