NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 M 4.5022 8.3049 120.3258 55.0640 34.3566 176.0762 4 S 4.3407 7.5158 111.8967 55.6582 63.3545 171.2558 5 A 4.1564 7.9256 125.9422 52.3149 20.1601 176.8177 6 K 4.0647 8.4789 115.5395 56.7098 34.9242 171.6904 7 E 3.7472 8.9168 132.4780 55.2252 29.7748 171.8915 8 L 4.3781 7.3256 131.9729 55.4738 45.5344 174.5303 9 R 4.6538 8.0148 119.2526 55.2471 31.6142 176.4785 10 C 4.8162 7.7239 115.0150 55.3439 42.8700 175.6028 11 Q 3.7556 8.6303 124.0818 57.7782 29.2668 177.7019 12 C 4.5783 7.2838 121.3055 55.2104 42.3960 173.3040 13 V 4.1222 7.2463 120.1935 61.8185 34.2268 180.0881 14 K 3.7550 8.4660 122.3721 57.5448 30.9223 179.0855 15 T 4.4261 8.5573 118.9383 64.1322 73.0111 174.0988 16 T 4.3708 8.2231 125.5288 63.0068 67.0713 176.1211 17 S 4.5507 7.6558 116.1628 59.3889 63.6902 176.7638 18 Q 4.0252 7.4824 119.1068 58.4642 28.6847 177.5589 19 V 4.0916 7.1506 115.5917 61.8915 32.5913 175.1145 20 R 4.7043 8.1380 123.2743 53.6165 32.2772 174.4478 21 P 4.5363 0.0000 0.0000 61.8593 32.0467 176.0963 22 R 4.6431 7.4232 126.2043 57.6795 31.5805 174.2724 23 H 4.6665 7.2867 118.2838 55.8694 29.1485 175.2447 24 I 4.2336 7.2943 119.4190 61.7361 38.1370 176.9606 25 T 4.5644 8.2516 117.3317 63.4621 69.4419 173.9464 26 S 4.7177 7.7194 112.6612 57.7727 66.0141 173.5355 27 L 5.0891 8.3458 121.7673 53.7203 45.0176 174.7251 28 E 4.6039 8.8073 122.9980 55.3482 32.4400 175.5496 29 V 4.5827 8.1510 120.4279 61.5354 33.3847 173.5659 30 I 4.4112 8.3110 121.2264 58.9739 40.0650 176.5362 31 K 4.4598 8.2948 125.1337 55.5482 33.8622 176.5361 32 A 5.1066 7.7088 121.0306 51.2757 17.1053 178.8382 33 G 3.8876 7.9542 117.6728 45.4098 0.0000 169.7196 34 P 4.4391 0.0000 0.0000 65.2681 32.5914 178.1528 35 H 4.2881 8.0582 115.5345 56.7912 29.0374 174.9720 36 C 4.8250 7.1941 119.5821 53.6052 42.9931 172.0374 37 P 4.2493 0.0000 0.0000 63.7415 31.6867 177.2921 38 T 4.4773 7.4693 113.1234 60.4944 68.9572 173.9229 39 A 4.1650 8.4257 127.4793 52.0201 19.3938 176.6805 40 Q 4.5637 8.7049 122.9283 54.0494 32.3803 173.9218 41 L 5.0035 8.3940 126.9513 53.4512 45.6815 175.0609 42 I 4.9603 8.3258 125.7836 59.7565 41.4077 173.9090 43 A 5.0803 8.4792 123.7390 51.4766 23.3658 174.8606 44 T 5.6359 8.6240 112.7549 62.3153 73.2053 174.6573 45 L 4.9807 8.2857 125.9346 53.0655 43.9444 176.2406 46 K 4.0387 8.2900 118.1326 59.9152 32.8658 177.0343 47 N 4.6236 8.1485 117.8330 51.5057 37.2997 171.4686 48 G 4.4719 7.8316 114.5680 44.9926 0.0000 170.2675 49 R 4.7398 9.0017 121.6903 54.7627 33.2940 175.3173 50 K 5.5681 8.5874 115.9895 54.2191 36.4343 176.0919 51 I 4.7015 7.8347 119.9765 60.8485 40.9442 173.1983 52 C 5.1256 8.1716 110.9582 55.0562 44.3478 173.5802 53 L 5.1614 8.3411 121.5118 53.5257 45.1658 174.1576 54 D 4.9321 8.4722 119.2196 53.2632 43.3690 175.4758 55 L 3.4804 8.1017 116.6491 54.8397 44.0024 176.8573 56 Q 4.6113 7.8242 119.2518 55.1405 29.0946 174.5134 57 A 4.8098 7.7455 118.0246 49.0640 22.3992 175.6359 58 P 4.3635 0.0000 0.0000 63.6543 31.6667 178.3733 59 L 3.8145 7.5580 121.5521 58.7275 42.2541 178.3024 60 Y 4.2586 8.1743 116.8459 59.5880 38.1143 177.7465 61 K 3.3257 6.8615 120.2842 58.6038 31.9850 179.1183 62 K 4.0397 7.7659 118.9934 58.9954 32.0481 179.1309 63 I 3.7365 7.4193 120.1756 64.3187 37.2563 178.0703 64 I 3.7283 7.8904 120.3986 64.5325 36.9924 178.8100 65 K 3.9842 8.0328 119.2695 59.3019 31.6455 179.4530 66 K 4.4071 7.8390 117.5408 58.6549 31.8153 178.6135 67 L 4.3195 7.6729 118.7391 56.4747 41.6605 178.8333 68 L 3.9358 7.7184 118.5986 57.3274 41.6741 178.3864 69 E 4.0321 7.8114 118.2746 59.1073 29.5076 177.4623 70 S 4.3682 7.4461 116.4410 58.3214 63.3904 173.7290 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 3 M 8.30 4.50 0.00 2.02 2.19 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 2.50 2.51 0.00 4 S 7.52 4.34 0.00 3.87 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 5 A 7.93 4.16 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 6 K 8.48 4.06 0.00 1.66 1.63 0.00 1.93 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.24 1.28 7.81 7 E 8.92 3.75 0.00 2.13 1.91 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 2.19 2.28 0.00 8 L 7.33 4.38 0.00 1.69 1.52 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 9 R 8.01 4.65 0.00 1.78 1.76 0.00 3.31 0.00 0.00 3.22 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.72 0.00 10 C 7.72 4.82 0.00 2.94 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 11 Q 8.63 3.76 0.00 2.04 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 7.61 0.00 0.00 0.00 0.00 0.00 2.36 2.28 0.00 12 C 7.28 4.58 0.00 3.08 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 13 V 7.25 4.12 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 0.87 0.00 0.00 0.93 0.00 0.00 14 K 8.47 3.76 0.00 1.91 1.09 0.00 1.79 0.00 0.00 1.70 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.34 1.44 7.81 15 T 8.56 4.43 4.25 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 1.22 0.00 0.00 16 T 8.22 4.37 4.54 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 1.22 0.00 0.00 17 S 7.66 4.55 0.00 3.90 3.91 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 18 Q 7.48 4.03 0.00 2.10 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.84 0.00 0.00 0.00 0.00 0.00 2.41 2.33 0.00 19 V 7.15 4.09 2.10 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 0.74 0.00 0.00 0.94 0.00 0.00 20 R 8.14 4.70 0.00 1.83 1.82 0.00 3.26 0.00 0.00 3.28 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.59 0.00 21 P 0.00 4.54 0.00 2.17 2.05 0.00 3.90 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 1.98 1.99 0.00 22 R 7.42 4.64 0.00 1.80 1.48 0.00 3.20 0.00 0.00 3.15 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.26 0.00 23 H 7.29 4.67 0.00 3.19 3.29 0.00 5.61 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 24 I 7.29 4.23 1.88 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 1.25 0.76 0.93 0.00 0.00 25 T 8.25 4.56 4.25 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 1.31 0.00 0.00 26 S 7.72 4.72 0.00 3.89 3.90 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 27 L 8.35 5.09 0.00 1.65 1.55 0.99 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.81 4.60 0.00 2.11 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 0.00 2.22 2.28 0.00 29 V 8.15 4.58 2.07 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 0.87 0.00 0.00 0.94 0.00 0.00 30 I 8.31 4.41 1.86 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.53 0.91 0.00 0.00 31 K 8.29 4.46 0.00 1.72 1.77 0.00 1.75 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.39 1.41 7.81 32 A 7.71 5.11 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 33 G 7.95 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 0.00 0.00 0.00 34 P 0.00 4.44 0.00 2.24 2.21 0.00 3.60 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 1.95 0.00 35 H 8.06 4.29 0.00 3.41 3.62 0.00 5.39 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 C 7.19 4.83 0.00 2.80 2.85 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 37 P 0.00 4.25 0.00 2.20 2.14 0.00 3.39 0.00 0.00 2.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.96 0.00 38 T 7.47 4.48 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 1.19 0.00 0.00 39 A 8.43 4.17 1.18 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 0.00 0.00 0.00 0.00 0.00 40 Q 8.70 4.56 0.00 2.05 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.72 0.00 0.00 0.00 0.00 0.00 2.22 2.40 0.00 41 L 8.39 5.00 0.00 1.61 1.58 0.82 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 42 I 8.33 4.96 2.05 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 1.43 1.14 1.01 0.00 0.00 43 A 8.48 5.08 1.23 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 0.00 0.00 0.00 0.00 0.00 0.00 44 T 8.62 5.64 4.25 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 1.30 0.00 0.00 45 L 8.29 4.98 0.00 1.53 1.65 0.94 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 46 K 8.29 4.04 0.00 1.83 2.07 0.00 1.57 0.00 0.00 1.64 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.55 1.41 7.81 47 N 8.15 4.62 0.00 2.77 2.81 0.00 0.00 7.02 7.55 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 48 G 7.83 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 9.00 4.74 0.00 1.94 2.02 0.00 2.73 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.58 0.00 50 K 8.59 5.57 0.00 1.68 1.75 0.00 1.66 0.00 0.00 2.42 0.00 0.00 2.95 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.31 1.47 7.81 51 I 7.83 4.70 1.88 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 1.42 0.59 0.92 0.00 0.00 52 C 8.17 5.13 0.00 3.16 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 53 L 8.34 5.16 0.00 1.49 1.67 0.99 1.48 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 54 D 8.47 4.93 0.00 2.62 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 L 8.10 3.48 0.00 1.36 1.49 0.57 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 56 Q 7.82 4.61 0.00 1.98 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.78 0.00 0.00 0.00 0.00 0.00 2.28 2.43 0.00 57 A 7.75 4.81 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 58 P 0.00 4.36 0.00 2.26 2.28 0.00 3.74 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.02 0.00 59 L 7.56 3.81 0.00 1.83 1.79 0.94 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 60 Y 8.17 4.26 0.00 3.28 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 61 K 6.86 3.33 0.00 1.42 1.66 0.00 1.52 0.00 0.00 1.54 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 0.98 0.99 7.81 62 K 7.77 4.04 0.00 1.97 1.81 0.00 1.64 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.59 7.81 63 I 7.42 3.74 2.14 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.16 0.95 0.00 0.00 64 I 7.89 3.73 1.73 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.68 0.90 0.00 0.00 65 K 8.03 3.98 0.00 1.87 1.80 0.00 1.57 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.40 1.45 7.81 66 K 7.84 4.41 0.00 2.00 1.86 0.00 1.66 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.59 1.58 7.81 67 L 7.67 4.32 0.00 1.87 1.70 0.94 0.42 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 68 L 7.72 3.94 0.00 1.75 1.71 0.91 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 69 E 7.81 4.03 0.00 1.94 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 0.00 2.37 2.41 0.00 70 S 7.45 4.37 0.00 3.79 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