NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 D 4.6233 8.3649 120.5293 53.8833 43.0308 176.2591 10 V 3.7728 7.5875 111.3658 61.3601 32.6516 174.9013 11 L 4.4144 7.5434 120.6633 53.2755 41.6519 174.9923 12 T 5.1632 7.9809 112.3209 59.8251 72.2042 174.1784 13 V 4.0725 8.6335 113.2052 62.7407 34.3786 177.2455 *25 K 4.3204 8.0066 119.5579 55.5164 33.8577 174.0615 26 P 4.7523 0.0000 0.0000 62.4244 31.9650 176.4801 27 L 3.8856 8.8695 122.6548 58.6382 41.9024 179.6845 28 R 3.8722 8.1350 115.1662 59.6155 28.9271 178.2712 29 D 4.3757 8.1373 119.6102 57.1983 40.7919 178.8029 30 S 4.1380 8.2952 116.2219 61.2723 62.8029 176.7891 31 V 3.5012 7.6542 120.5270 65.8061 31.3759 177.6250 32 K 3.8494 8.0851 119.3744 59.8256 32.0347 178.4902 33 Q 3.9778 8.1554 119.4228 58.9895 28.9532 177.9433 34 A 3.9902 8.1380 122.0394 55.0842 18.3479 179.6530 35 L 3.6617 8.0360 117.6053 57.3078 41.6656 179.6665 36 K 4.0642 7.8970 119.7925 59.7020 31.9957 178.6580 37 N 4.3772 7.9963 115.3809 56.3145 38.7365 176.5166 38 Y 4.3487 8.0220 120.8262 60.9589 39.0669 178.1182 39 F 4.4008 8.1981 118.4938 60.7403 38.7696 177.6131 40 A 4.1112 7.8679 118.9749 54.7298 18.2538 178.7545 41 Q 4.2342 7.6834 114.0804 56.5497 29.3779 176.1825 42 L 4.0517 7.1891 120.3401 53.7224 43.1281 175.9958 *47 V 4.0064 7.9545 118.0130 63.5933 32.0368 175.5013 48 N 5.1349 8.6062 122.4781 53.0849 37.9433 174.0367 49 D 4.9157 8.1442 115.8695 52.9334 40.6815 176.7772 50 L 3.9103 8.4323 123.9566 59.2399 41.8670 177.9392 51 Y 3.9822 8.0184 118.6871 60.9178 38.8896 177.7145 52 E 4.0509 8.3292 118.9999 59.1263 29.4290 178.9080 53 L 3.8699 8.2441 120.8665 58.1722 42.2771 179.3742 54 V 3.3732 7.6429 117.9909 65.7076 31.3998 177.4854 55 L 3.6888 7.9535 120.2517 58.1988 41.6969 178.7899 56 A 3.9127 8.2294 122.1954 54.6132 18.1572 179.0790 57 E 3.8530 7.6680 115.8321 58.1273 29.8184 178.0226 58 V 4.0001 7.2285 117.2344 64.7230 32.5337 177.4855 59 E 3.8676 8.6395 119.3335 59.1063 29.2188 178.8684 60 Q 3.5779 7.1123 119.9161 58.6401 29.0073 176.8541 61 P 4.1545 0.0000 0.0000 65.5094 31.3324 178.0907 62 L 3.8679 7.5648 120.3139 57.9458 41.9438 178.9290 63 L 3.9731 8.2875 119.2516 57.8294 41.5203 179.0558 64 D 4.3692 8.2626 119.0029 57.8246 40.7469 178.9945 65 M 4.0512 8.2869 119.1771 58.4608 32.1158 179.0904 66 V 3.6119 7.9390 118.4118 66.2772 31.7114 178.0026 67 M 4.1124 8.4430 118.5475 58.2420 31.8336 178.5729 68 A 4.0092 8.2617 121.0890 55.4210 18.3713 179.0532 69 Y 4.0882 8.3466 117.4894 60.2078 39.0228 177.4039 70 T 4.3270 7.9292 108.2214 60.2748 69.3824 174.6735 71 R 3.9611 8.6584 118.9250 57.8357 27.9860 177.3080 72 G 3.7969 8.8349 103.9227 46.0632 0.0000 174.2990 73 N 4.5524 7.8532 118.7978 52.7552 39.1990 175.4326 74 Q 4.0460 8.5927 128.4888 59.1820 28.9692 178.7764 75 T 3.8649 7.9020 116.2522 66.8165 68.6437 176.7019 76 R 3.9606 8.4456 119.6827 59.1273 30.0066 179.0668 77 A 3.9738 8.1700 120.2778 55.0363 18.4622 179.3598 78 A 3.9418 8.3044 119.6682 55.5557 18.2702 179.8348 79 L 3.9820 7.7466 115.8200 58.1325 41.7104 179.5231 80 M 4.2151 7.7804 117.6645 58.8266 32.0985 178.6105 81 M 4.2655 8.0438 116.9146 56.2617 32.1007 177.2601 82 G 3.9112 8.2555 107.0026 45.7950 0.0000 173.1269 83 I 4.6749 7.3806 110.7334 57.5149 40.8500 175.0948 84 N 4.6198 8.3983 119.6719 52.6207 39.3079 176.0630 85 R 4.0139 8.5456 120.5531 59.4252 30.1530 178.7335 86 G 3.5962 8.0219 105.1923 48.1884 0.0000 175.7281 87 T 3.9553 8.7973 118.7376 65.8965 68.3744 176.6480 88 L 3.9653 7.8923 122.3574 58.4700 42.2158 179.4392 89 R 3.9477 8.2461 117.9920 58.8329 29.8224 179.1142 90 K 3.9276 7.9280 119.6081 59.4225 32.3521 179.0611 91 K 3.9371 8.1300 118.7399 59.3896 32.0052 179.2512 92 L 4.0847 8.1228 119.3054 57.6727 41.5632 179.4724 93 K 3.8350 8.1043 119.3351 59.4847 31.9695 178.3213 94 K 3.6285 7.8548 118.7770 59.7492 31.6805 177.1111 95 Y 4.6367 7.6146 113.9478 57.0020 37.8017 175.8736 96 G 3.6449 8.4935 108.0579 47.3661 0.0000 174.6712 97 M 4.4784 8.4969 118.3336 54.5676 33.0340 176.3502 98 N 4.5359 8.0164 121.5718 53.0559 37.5938 174.8214 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 9 D 8.36 4.62 0.00 2.68 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.59 3.77 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 0.68 0.00 0.00 0.91 0.00 0.00 11 L 7.54 4.41 0.00 1.68 1.60 0.89 0.57 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 12 T 7.98 5.16 4.23 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 1.20 0.00 0.00 13 V 8.63 4.07 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 0.67 0.00 0.00 0.96 0.00 0.00 *25 K 8.01 4.32 0.00 1.81 1.83 0.00 1.72 0.00 0.00 1.86 0.00 0.00 2.97 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.40 1.43 7.81 26 P 0.00 4.75 0.00 2.25 2.16 0.00 3.76 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 2.33 1.96 0.00 27 L 8.87 3.89 0.00 1.73 1.70 0.89 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.14 3.87 0.00 2.07 2.19 0.00 3.02 0.00 0.00 3.34 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.74 0.00 29 D 8.14 4.38 0.00 2.94 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.30 4.14 0.00 3.92 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 31 V 7.65 3.50 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 0.98 0.00 0.00 0.93 0.00 0.00 32 K 8.09 3.85 0.00 1.88 2.05 0.00 1.71 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.49 7.81 33 Q 8.16 3.98 0.00 2.31 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.35 2.41 0.00 34 A 8.14 3.99 1.32 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 0.00 0.00 35 L 8.04 3.66 0.00 1.76 1.35 0.89 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 36 K 7.90 4.06 0.00 2.08 1.95 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.58 7.81 37 N 8.00 4.38 0.00 2.90 2.89 0.00 0.00 7.05 6.76 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 38 Y 8.02 4.35 0.00 2.96 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 39 F 8.20 4.40 0.00 3.14 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 40 A 7.87 4.11 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.68 4.23 0.00 2.08 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.83 0.00 0.00 0.00 0.00 0.00 2.35 2.54 0.00 42 L 7.19 4.05 0.00 1.82 1.58 1.01 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 *47 V 7.95 4.01 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 1.01 0.00 0.00 1.06 0.00 0.00 48 N 8.61 5.13 0.00 2.85 2.84 0.00 0.00 5.90 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 49 D 8.14 4.92 0.00 2.82 2.87 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 50 L 8.43 3.91 0.00 1.90 1.84 0.74 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 51 Y 8.02 3.98 0.00 3.15 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.33 4.05 0.00 2.19 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.39 0.00 53 L 8.24 3.87 0.00 1.77 1.77 0.86 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 54 V 7.64 3.37 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 0.77 0.00 0.00 0.81 0.00 0.00 55 L 7.95 3.69 0.00 1.34 1.66 0.79 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.23 3.91 1.47 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 57 E 7.67 3.85 0.00 1.79 2.00 0.00 0.00 0.00 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 58 V 7.23 4.00 1.96 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 0.93 0.00 0.00 0.86 0.00 0.00 59 E 8.64 3.87 0.00 1.87 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 2.33 2.39 0.00 60 Q 7.11 3.58 0.00 1.41 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.80 0.00 0.00 0.00 0.00 0.00 2.22 2.23 0.00 61 P 0.00 4.15 0.00 2.23 2.21 0.00 3.45 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 2.13 2.07 0.00 62 L 7.56 3.87 0.00 1.73 1.88 0.88 0.57 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 63 L 8.29 3.97 0.00 1.81 1.72 1.06 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 64 D 8.26 4.37 0.00 2.92 2.71 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 0.00 0.00 0.00 0.00 65 M 8.29 4.05 0.00 1.99 2.08 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.81 0.00 66 V 7.94 3.61 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 1.05 0.00 0.00 0.96 0.00 0.00 67 M 8.44 4.11 0.00 2.08 2.19 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.83 0.00 68 A 8.26 4.01 1.44 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 69 Y 8.35 4.09 0.00 3.00 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.93 4.33 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 1.48 0.00 0.00 71 R 8.66 3.96 0.00 1.97 2.02 0.00 3.16 0.00 0.00 3.19 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.49 0.00 72 G 8.83 3.80 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 0.00 0.00 0.00 73 N 7.85 4.55 0.00 2.83 2.78 0.00 0.00 7.20 8.34 0.00 0.00 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 Q 8.59 4.05 0.00 2.15 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 6.68 0.00 0.00 0.00 0.00 0.00 2.46 2.46 0.00 75 T 7.90 3.86 4.39 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 1.22 0.00 0.00 76 R 8.45 3.96 0.00 1.99 2.03 0.00 3.17 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 77 A 8.17 3.97 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 A 8.30 3.94 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 L 7.75 3.98 0.00 1.81 1.76 0.96 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 80 M 7.78 4.22 0.00 1.99 2.39 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.59 0.00 81 M 8.04 4.27 0.00 1.99 2.13 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.54 0.00 82 G 8.26 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 0.00 0.00 0.00 83 I 7.38 4.67 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 1.48 0.78 0.92 0.00 0.00 84 N 8.40 4.62 0.00 3.02 3.01 0.00 0.00 5.68 7.66 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 85 R 8.55 4.01 0.00 1.91 1.97 0.00 3.19 0.00 0.00 3.35 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.71 0.00 86 G 8.02 3.60 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 T 8.80 3.96 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 1.23 0.00 0.00 88 L 7.89 3.97 0.00 1.80 1.90 0.95 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 89 R 8.25 3.95 0.00 1.89 1.97 0.00 3.31 0.00 0.00 3.10 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.74 0.00 90 K 7.93 3.93 0.00 1.95 1.99 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.40 1.45 7.81 91 K 8.13 3.94 0.00 2.07 2.00 0.00 1.78 0.00 0.00 1.73 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.70 7.81 92 L 8.12 4.08 0.00 1.87 1.76 0.94 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 93 K 8.10 3.83 0.00 1.98 1.95 0.00 1.64 0.00 0.00 1.57 0.00 0.00 2.98 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.41 1.46 7.81 94 K 7.85 3.63 0.00 1.58 1.60 0.00 1.57 0.00 0.00 0.98 0.00 0.00 2.66 0.00 0.00 2.74 0.00 0.00 0.00 0.00 0.54 1.17 7.81 95 Y 7.61 4.64 0.00 3.11 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 96 G 8.49 3.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 M 8.50 4.48 0.00 1.99 2.28 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 2.80 2.48 0.00 98 N 8.02 4.54 0.00 2.84 2.81 0.00 0.00 5.96 7.56 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 * Residues marked with a * may have inaccurate shift predictions.