NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9330 8.3393 109.7364 45.0005 0.0000 175.5219 2 S 4.0541 8.5931 120.0985 56.9484 63.3656 172.0536 3 S 4.4911 8.6212 117.0001 58.0295 64.5144 173.4245 4 G 4.1134 7.5831 118.5809 43.6112 0.0000 174.3163 5 S 3.6926 8.9791 114.8393 58.9456 59.0626 171.3529 6 S 4.1619 8.2492 119.0322 61.2792 63.2777 175.4421 7 G 3.7167 7.9196 109.3276 45.3072 0.0000 172.9836 8 R 4.2187 8.0305 120.7780 56.0384 33.3669 174.7563 9 N 4.9739 8.7878 124.8596 52.0913 38.3761 171.6942 10 D 4.7098 7.0784 116.1161 54.1174 45.1952 173.2626 11 T 4.1560 7.7979 109.7860 61.6993 69.5916 172.0468 12 E 4.5956 8.6487 126.5283 54.6533 32.4814 174.4789 13 C 4.5144 8.2435 119.4804 58.5524 32.4340 173.6840 14 D 4.5587 8.5945 126.4846 56.1110 41.3246 177.6113 15 L 4.1479 8.1100 118.5093 57.1289 41.7958 177.5924 16 C 4.5976 8.1335 110.3966 58.6712 31.6073 174.3280 17 G 3.9733 8.2998 107.7104 44.7285 0.0000 173.9092 18 G 4.3269 8.5442 108.5274 45.6080 0.0000 172.5756 19 D 4.7323 7.4602 117.0379 52.3898 45.6245 175.7038 20 P 4.3036 0.0000 0.0000 65.9245 31.6980 177.7101 21 E 3.9773 8.1958 116.0554 58.5651 29.4653 176.9787 22 K 4.0877 7.2138 118.0717 55.4808 30.5474 176.1643 23 K 3.8891 8.3477 124.4460 56.8658 32.6435 175.4816 24 C 4.8639 8.1725 123.5689 58.1812 34.8601 172.9785 25 H 4.6502 8.6543 119.5583 56.9461 29.7404 176.8361 26 S 4.2466 7.9833 113.6899 60.9800 62.6361 175.7368 27 C 4.0383 8.0952 116.2958 61.9260 28.0855 173.0710 28 S 5.2881 7.2809 111.2488 54.9788 65.8555 172.2619 29 C 4.0679 7.7761 119.2779 59.7960 31.2917 174.8785 30 R 4.2964 7.8500 126.1499 57.5207 29.8008 176.6948 31 V 3.8363 7.4840 118.0555 65.4415 32.1047 176.3672 32 C 4.2989 7.9652 118.1726 59.1312 30.4761 174.0664 33 G 4.1088 8.3987 107.5875 46.2057 0.0000 173.1445 34 G 4.2765 7.9315 106.9602 43.5915 0.0000 174.3804 35 K 4.6207 8.5014 121.1618 56.1413 32.7110 174.6280 36 H 4.9443 7.7060 111.4268 53.7035 32.0332 172.6769 37 E 3.7704 8.6622 116.6353 56.9258 25.8983 174.0647 38 P 4.3220 0.0000 0.0000 64.7871 32.3715 178.1504 39 N 4.4434 8.0711 117.0871 55.9565 38.9758 174.8529 40 M 4.4557 7.7282 116.4110 55.2556 32.6444 174.6180 41 Q 4.7912 7.7799 118.2321 54.2315 31.3743 174.4115 42 L 4.3547 8.4038 124.6198 52.9125 43.3743 175.2314 43 L 5.2059 8.1191 125.5923 53.0114 43.7048 175.2884 44 C 4.8242 8.8805 125.6867 57.8756 33.2981 172.7466 45 D 4.6249 7.6914 123.7003 53.8182 41.2276 176.2735 46 E 4.8279 8.0202 117.7988 57.0785 35.6925 175.1039 47 C 4.3781 8.0539 111.0240 57.4045 31.3536 172.5250 48 N 4.4564 8.4630 116.6070 53.6127 34.6993 173.5451 49 V 4.5009 7.3294 117.8419 59.6142 35.5472 176.1159 50 A 4.6671 8.1330 126.2270 51.3863 20.1553 175.7755 51 Y 4.9116 8.6136 120.0157 56.2056 42.0470 175.3503 52 H 4.7609 8.7604 120.4630 55.7266 29.4704 175.5694 53 I 3.9912 7.6392 113.7528 61.9531 38.7671 176.7395 54 Y 5.0905 6.8949 120.3691 57.0011 38.1530 175.5179 55 C 4.8560 7.8871 114.0685 60.3157 30.0580 174.0943 56 L 4.3768 7.8119 120.8151 53.8661 42.9782 176.1857 57 N 4.6917 8.0846 117.8555 51.8779 39.3260 172.0216 58 P 4.5144 0.0000 0.0000 61.0870 32.3633 174.4755 59 P 4.6083 0.0000 0.0000 62.2958 32.2201 175.0780 60 L 4.7817 8.6550 117.2721 53.0283 44.3296 177.5715 61 D 4.2693 8.9731 124.4738 57.3068 41.0565 176.0886 62 K 4.3764 7.0624 114.8109 56.2803 35.3706 174.2897 63 V 3.7587 8.2434 118.9457 61.8656 31.9455 174.5842 64 P 4.6887 0.0000 0.0000 63.2204 32.0751 176.3008 65 E 4.6273 8.2360 114.2319 56.6702 31.0305 175.8972 66 E 4.4358 8.0639 119.9908 55.4329 31.6531 175.6574 67 E 4.0638 8.8677 118.2430 60.1358 29.4499 176.7161 68 Y 4.8423 7.5926 111.9369 56.5098 42.5503 173.5254 69 W 4.9846 8.9292 129.2022 56.0348 33.8582 173.0940 70 Y 4.7081 7.9940 124.6334 55.5632 39.7859 175.6260 71 C 3.2698 8.3058 119.0823 57.4641 30.0148 172.9563 72 P 4.2524 0.0000 0.0000 64.5870 31.1069 177.0804 73 S 4.3303 7.7760 112.6493 59.6862 62.9917 173.9671 74 C 4.3439 7.7861 115.8835 61.3366 29.1683 173.4400 75 K 3.6450 7.5596 122.7104 57.3803 31.3722 175.8859 76 T 4.3469 8.2088 117.5635 61.3526 69.5021 174.3123 77 D 4.6460 8.0756 127.0410 55.7796 42.1627 172.9815 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 G 8.34 3.93 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 0.00 0.00 0.00 2 S 8.59 4.05 0.00 4.07 3.89 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 3 S 8.62 4.49 0.00 3.85 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 4 G 7.58 4.11 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 0.00 5 S 8.98 3.69 0.00 4.03 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 6 S 8.25 4.16 0.00 3.86 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 7 G 7.92 3.72 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 0.00 0.00 0.00 0.00 0.00 0.00 8 R 8.03 4.22 0.00 1.72 1.76 0.00 3.20 0.00 0.00 3.22 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.55 0.00 9 N 8.79 4.97 0.00 2.70 2.74 0.00 0.00 6.81 8.06 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 10 D 7.08 4.71 0.00 2.55 2.51 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 0.00 0.00 0.00 0.00 11 T 7.80 4.16 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 1.21 0.00 0.00 12 E 8.65 4.60 0.00 1.97 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 2.21 2.25 0.00 13 C 8.24 4.51 0.00 2.94 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 14 D 8.59 4.56 0.00 2.68 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 15 L 8.11 4.15 0.00 1.61 1.76 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 16 C 8.13 4.60 0.00 3.12 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 17 G 8.30 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 18 G 8.54 4.33 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 0.00 19 D 7.46 4.73 0.00 2.66 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.30 0.00 2.17 2.17 0.00 3.77 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 1.98 1.95 0.00 21 E 8.20 3.98 0.00 2.09 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 2.27 2.33 0.00 22 K 7.21 4.09 0.00 1.91 1.90 0.00 1.84 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.52 7.81 23 K 8.35 3.89 0.00 1.69 1.69 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.43 7.81 24 C 8.17 4.86 0.00 2.88 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 H 8.65 4.65 0.00 3.17 3.28 0.00 5.74 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 S 7.98 4.25 0.00 3.83 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 27 C 8.10 4.04 0.00 2.96 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 28 S 7.28 5.29 0.00 3.94 3.78 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 29 C 7.78 4.07 0.00 2.22 2.82 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 30 R 7.85 4.30 0.00 1.51 2.09 0.00 3.33 0.00 0.00 3.05 7.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.50 0.00 31 V 7.48 3.84 2.21 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 0.94 0.00 0.00 1.12 0.00 0.00 32 C 7.97 4.30 0.00 3.23 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.40 4.11 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 0.00 34 G 7.93 4.28 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 0.00 35 K 8.50 4.62 0.00 1.68 1.75 0.00 1.70 0.00 0.00 1.93 0.00 0.00 3.05 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.30 1.36 7.81 36 H 7.71 4.94 0.00 3.27 3.24 0.00 5.73 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 E 8.66 3.77 0.00 2.05 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 2.38 2.33 0.00 38 P 0.00 4.32 0.00 2.15 2.16 0.00 3.75 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.94 0.00 39 N 8.07 4.44 0.00 2.66 2.86 0.00 0.00 6.94 7.63 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 40 M 7.73 4.46 0.00 2.08 2.01 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.63 0.00 41 Q 7.78 4.79 0.00 2.09 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.85 6.85 0.00 0.00 0.00 0.00 0.00 2.31 2.54 0.00 42 L 8.40 4.35 0.00 0.27 0.13 0.14 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 43 L 8.12 5.21 0.00 1.63 1.60 0.96 0.97 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 44 C 8.88 4.82 0.00 3.32 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 45 D 7.69 4.62 0.00 1.85 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 0.00 0.00 0.00 46 E 8.02 4.83 0.00 2.11 1.97 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 2.25 2.40 0.00 47 C 8.05 4.38 0.00 3.15 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.46 4.46 0.00 2.91 2.93 0.00 0.00 7.07 7.69 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 49 V 7.33 4.50 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 1.32 0.00 0.00 0.62 0.00 0.00 50 A 8.13 4.67 1.27 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 0.00 0.00 0.00 51 Y 8.61 4.91 0.00 3.04 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 52 H 8.76 4.76 0.00 2.57 2.03 0.00 5.71 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 I 7.64 3.99 2.00 0.00 0.00 0.99 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 0.71 0.79 0.00 0.00 54 Y 6.89 5.09 0.00 3.06 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.89 4.86 0.00 2.91 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 56 L 7.81 4.38 0.00 1.71 1.84 1.25 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 57 N 8.08 4.69 0.00 2.57 2.64 0.00 0.00 6.89 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 P 0.00 4.51 0.00 2.24 2.07 0.00 3.81 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 2.00 1.96 0.00 59 P 0.00 4.61 0.00 2.27 2.21 0.00 3.73 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 60 L 8.65 4.78 0.00 1.92 1.77 1.11 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 61 D 8.97 4.27 0.00 2.69 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 62 K 7.06 4.38 0.00 1.87 1.80 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.32 1.34 7.81 63 V 8.24 3.76 2.05 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 0.74 0.00 0.00 0.87 0.00 0.00 64 P 0.00 4.69 0.00 2.35 2.22 0.00 3.69 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.13 0.00 65 E 8.24 4.63 0.00 1.93 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 2.20 2.33 0.00 66 E 8.06 4.44 0.00 2.05 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 67 E 8.87 4.06 0.00 2.09 2.18 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 2.38 2.37 0.00 68 Y 7.59 4.84 0.00 3.00 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 69 W 8.93 4.98 0.00 3.40 3.02 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 70 Y 7.99 4.71 0.00 2.57 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 71 C 8.31 3.27 0.00 3.16 3.29 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 72 P 0.00 4.25 0.00 2.07 2.08 0.00 3.41 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 1.68 1.72 0.00 73 S 7.78 4.33 0.00 3.85 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 74 C 7.79 4.34 0.00 3.13 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 75 K 7.56 3.65 0.00 1.58 1.65 0.00 1.65 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.36 1.28 7.81 76 T 8.21 4.35 4.19 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 1.19 0.00 0.00 77 D 8.08 4.65 0.00 2.76 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00