NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4085 8.2893 120.3485 55.4281 32.4117 174.7303 2 Q 4.3528 8.1752 123.4970 54.4707 31.8139 172.3644 3 G 4.0463 8.9659 112.1327 45.1997 0.0000 173.3904 4 V 4.7518 8.0941 121.3648 60.7130 34.7833 174.3762 5 V 4.5716 7.9911 127.7945 61.6514 33.0689 174.2979 6 K 4.7316 9.5523 130.6068 54.7077 33.6624 175.5753 7 V 4.7918 8.2263 125.9699 59.9248 34.5344 175.0020 8 N 4.4693 9.1312 119.9410 55.9589 37.9788 174.8531 9 S 4.5830 7.2514 109.2754 58.2500 66.4852 173.0632 10 A 4.6967 7.3941 122.8463 50.9146 22.5225 174.5200 11 L 4.4733 8.8604 123.4557 53.2274 44.3474 175.5351 12 N 5.0188 8.6564 123.4287 53.3055 39.6877 174.0189 13 M 4.7787 8.6419 121.8202 54.0961 35.2362 174.8078 14 R 4.9680 8.4296 121.5009 54.3610 34.0402 176.4656 15 S 3.8619 9.1747 117.8496 60.6004 62.6364 174.4366 16 G 2.4423 6.9136 106.5470 42.1558 0.0000 172.0889 17 P 3.1309 0.0000 0.0000 58.7908 29.1661 175.5917 18 G 3.8252 5.8840 113.5425 46.1587 0.0000 172.0159 19 S 4.1036 8.0071 115.4463 60.4179 63.4163 176.7421 20 N 4.3026 8.0981 117.3714 56.3362 38.5765 175.8512 21 Y 3.9121 7.3147 115.1917 60.0556 38.0454 177.5374 22 G 4.0543 7.6039 103.4347 44.6534 0.0000 173.2209 23 V 4.1054 8.0117 119.3368 61.3835 32.0749 176.0142 24 I 4.3850 8.1411 116.4253 60.7319 39.1929 174.8154 25 G 4.0967 7.3724 108.8160 46.4028 0.0000 172.0120 26 T 5.0263 8.5357 115.8677 61.5361 71.4343 173.9300 27 L 4.5525 9.0877 126.0842 53.0789 44.4817 176.4423 28 R 4.7772 8.1811 121.6077 54.5106 31.5964 175.8304 29 N 4.5244 8.5331 117.3697 53.4968 38.1234 174.3795 30 N 4.2390 8.2328 113.7905 54.3660 36.5682 173.9102 31 D 4.7502 7.3351 119.0355 52.7168 42.4015 175.5598 32 K 4.6132 8.6609 126.3691 56.6282 33.0831 176.9471 33 V 4.6922 8.5187 116.1448 59.7317 37.0947 173.7453 34 E 4.7775 8.6582 122.8476 54.8814 31.2461 174.5396 35 I 4.6274 8.3352 128.2212 61.0736 37.7129 175.7169 36 I 4.2446 8.9967 128.7487 63.0538 38.1595 175.9730 37 K 4.3651 7.4495 118.1562 56.4945 35.2983 173.1722 38 E 5.1014 9.0299 121.8710 54.4802 31.4966 175.1442 39 V 4.3333 8.8554 126.7667 62.2228 34.1226 174.6610 40 D 4.4854 9.9841 125.1422 55.1755 39.5652 174.3874 41 G 3.8409 8.4171 106.2082 44.6071 0.0000 174.7150 42 W 4.2324 8.2077 120.3221 56.3506 30.1762 174.4652 43 Y 5.1088 8.3365 118.5931 56.5846 39.7629 174.3797 44 E 4.5723 9.8305 126.5884 55.3405 31.0363 175.1191 45 I 5.4982 8.2806 119.5588 58.0082 41.6858 174.1475 46 R 5.1074 8.4884 122.3404 54.5993 32.5963 174.4367 47 F 4.6013 9.0552 127.5952 57.8796 42.5885 173.8031 48 N 3.9691 8.7127 123.9056 54.3566 35.8621 175.2439 49 G 3.8694 8.2934 103.4009 45.7157 0.0000 174.1901 50 K 4.5897 7.9963 119.4442 54.3455 34.3352 175.1029 51 V 4.6442 7.9864 121.1811 61.5200 34.0269 174.9502 52 G 4.0450 8.0803 112.6211 45.9973 0.0000 171.0484 53 Y 5.5294 9.3854 116.9813 56.2168 41.6207 175.2537 54 A 5.2709 9.0484 122.7431 50.2520 22.1457 176.2986 55 S 3.5712 8.7527 116.4021 58.2457 63.6166 176.0657 56 K 4.4884 8.0666 122.5146 59.5819 33.1234 179.5126 57 S 3.9537 8.0688 115.2596 61.4923 62.8493 174.5840 58 Y 4.3172 7.7461 116.0788 58.0830 38.1900 174.5499 59 I 4.9431 7.3627 121.4199 59.6681 39.6321 175.1215 60 T 4.5726 8.5084 123.2054 61.5698 71.3318 173.5449 61 I 4.0082 8.2807 127.4311 61.0816 38.0608 175.3996 62 V 3.9730 7.6450 124.2848 61.6489 32.5386 175.3499 63 N 4.0840 8.6001 125.8267 54.7731 37.3603 175.1192 64 E 4.2081 7.8235 114.8665 56.3703 28.2793 177.5350 65 G 3.8800 8.0782 102.4689 46.6551 0.0000 172.9085 66 S 4.3607 7.5151 112.8818 58.2156 63.4058 174.3472 67 L 4.5869 8.3383 117.8118 55.5895 43.4633 176.2256 68 E 4.0578 8.0355 120.0563 56.7739 29.9622 175.7432 69 H 4.8582 8.3314 119.6912 54.8931 31.9785 172.9076 70 H 4.0947 8.7808 114.8429 56.5180 27.5381 174.7122 71 H 4.4284 7.9756 114.2902 56.7976 29.3643 173.9255 72 H 4.7602 8.3680 120.4473 54.6124 32.5946 172.3394 73 H 4.4563 8.4739 123.7208 56.4942 29.6736 174.7971 74 H 4.3000 8.9185 122.1804 56.7631 30.7054 174.0267 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 8.29 4.41 0.00 1.97 2.04 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.59 0.00 2 Q 8.18 4.35 0.00 2.15 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 6.85 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 3 G 8.97 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 0.00 0.00 0.00 4 V 8.09 4.75 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 0.92 0.00 0.00 0.91 0.00 0.00 5 V 7.99 4.57 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 0.86 0.00 0.00 0.95 0.00 0.00 6 K 9.55 4.73 0.00 1.71 1.69 0.00 1.71 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.32 1.40 7.81 7 V 8.23 4.79 2.15 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 0.83 0.00 0.00 1.00 0.00 0.00 8 N 9.13 4.47 0.00 2.78 2.95 0.00 0.00 6.82 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 9 S 7.25 4.58 0.00 3.81 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 10 A 7.39 4.70 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 11 L 8.86 4.47 0.00 1.56 1.42 0.42 0.71 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 12 N 8.66 5.02 0.00 2.64 2.72 0.00 0.00 6.84 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 13 M 8.64 4.78 0.00 2.10 1.87 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.50 0.00 14 R 8.43 4.97 0.00 1.72 1.73 0.00 3.26 0.00 0.00 3.22 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.59 0.00 15 S 9.17 3.86 0.00 3.83 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 16 G 6.91 2.44 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 0.00 0.00 0.00 17 P 0.00 3.13 0.00 1.25 0.76 0.00 3.02 0.00 0.00 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.18 0.00 18 G 5.88 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 19 S 8.01 4.10 0.00 3.98 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 20 N 8.10 4.30 0.00 2.39 2.62 0.00 0.00 6.82 7.40 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 21 Y 7.31 3.91 0.00 2.74 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 22 G 7.60 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 0.00 0.00 0.00 23 V 8.01 4.11 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 0.87 0.00 0.00 1.00 0.00 0.00 24 I 8.14 4.38 1.89 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 1.27 0.73 0.98 0.00 0.00 25 G 7.37 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 26 T 8.54 5.03 4.22 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 1.17 0.00 0.00 27 L 9.09 4.55 0.00 1.56 1.34 0.84 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.18 4.78 0.00 1.63 1.83 0.00 3.20 0.00 0.00 3.27 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 29 N 8.53 4.52 0.00 2.88 3.10 0.00 0.00 5.97 6.96 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 30 N 8.23 4.24 0.00 2.91 2.93 0.00 0.00 6.83 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 D 7.34 4.75 0.00 2.95 2.44 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 32 K 8.66 4.61 0.00 1.73 1.76 0.00 1.76 0.00 0.00 1.72 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.45 1.49 7.81 33 V 8.52 4.69 2.16 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 1.07 0.00 0.00 0.99 0.00 0.00 34 E 8.66 4.78 0.00 2.05 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 2.30 2.32 0.00 35 I 8.34 4.63 1.87 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.64 1.06 0.00 0.00 36 I 9.00 4.24 1.87 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 1.28 0.50 0.92 0.00 0.00 37 K 7.45 4.37 0.00 1.84 1.92 0.00 1.52 0.00 0.00 1.79 0.00 0.00 2.83 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.34 1.42 7.81 38 E 9.03 5.10 0.00 2.14 1.90 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 1.98 1.70 0.00 39 V 8.86 4.33 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 1.02 0.00 0.00 40 D 9.98 4.49 0.00 2.83 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 41 G 8.42 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.21 4.23 0.00 3.42 3.26 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 0.00 43 Y 8.34 5.11 0.00 3.12 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 44 E 9.83 4.57 0.00 2.15 2.01 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 2.15 2.05 0.00 45 I 8.28 5.50 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 1.13 1.75 0.97 0.00 0.00 46 R 8.49 5.11 0.00 1.77 1.81 0.00 3.18 0.00 0.00 3.13 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.75 0.00 47 F 9.06 4.60 0.00 3.10 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 N 8.71 3.97 0.00 2.95 2.83 0.00 0.00 7.31 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 49 G 8.29 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 50 K 8.00 4.59 0.00 2.02 1.72 0.00 1.66 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.37 1.53 7.81 51 V 7.99 4.64 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 0.57 0.00 0.00 0.88 0.00 0.00 52 G 8.08 4.04 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 0.00 0.00 0.00 53 Y 9.39 5.53 0.00 2.78 2.99 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 0.00 0.00 0.00 54 A 9.05 5.27 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.75 3.57 0.00 4.06 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 56 K 8.07 4.49 0.00 2.04 2.09 0.00 1.39 0.00 0.00 1.71 0.00 0.00 2.65 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.16 1.32 7.81 57 S 8.07 3.95 0.00 3.71 3.63 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 58 Y 7.75 4.32 0.00 3.29 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 59 I 7.36 4.94 2.17 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.48 0.66 0.00 0.00 60 T 8.51 4.57 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 1.17 0.00 0.00 61 I 8.28 4.01 1.80 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.64 0.83 0.00 0.00 62 V 7.64 3.97 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 0.78 0.00 0.00 0.90 0.00 0.00 63 N 8.60 4.08 0.00 2.86 2.81 0.00 0.00 7.16 7.64 0.00 0.00 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 E 7.82 4.21 0.00 2.11 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 2.26 2.24 0.00 65 G 8.08 3.88 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 0.00 0.00 0.00 66 S 7.52 4.36 0.00 3.96 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 L 8.34 4.59 0.00 1.72 1.74 0.93 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 68 E 8.04 4.06 0.00 1.82 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 2.26 2.35 0.00 69 H 8.33 4.86 0.00 2.92 3.16 0.00 6.03 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 H 8.78 4.09 0.00 3.30 3.46 0.00 5.72 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 H 7.98 4.43 0.00 3.19 3.30 0.00 5.66 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 H 8.37 4.76 0.00 3.02 3.19 0.00 5.92 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.47 4.46 0.00 3.14 3.18 0.00 5.90 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 H 8.92 4.30 0.00 3.25 3.21 0.00 5.76 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00