NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.2267 8.2649 123.5818 50.5472 20.7278 177.7803 3 K 4.1740 8.7850 117.8864 56.7553 31.5556 173.4276 4 E 4.7283 7.4742 116.8647 54.3861 31.3461 171.7382 5 P 4.3552 0.0000 0.0000 64.3566 32.7081 176.3362 6 C 4.4160 8.0672 120.9561 58.3400 31.7927 174.3573 7 V 4.5061 7.3911 109.6106 61.0358 35.9880 177.7976 8 E 4.1079 8.1158 118.7427 59.5086 28.8464 179.4593 9 S 4.2868 8.0161 113.6065 61.3477 63.1234 176.2534 10 L 4.0863 7.8726 122.4239 57.5367 41.3318 179.3269 11 V 3.7975 7.5630 117.3110 65.9780 31.2579 178.3158 12 S 4.3563 8.0962 113.5280 61.2204 62.7084 176.4159 13 Q 4.0588 7.6057 120.2077 59.2889 28.3784 177.7824 14 Y 4.3617 7.8204 119.0701 60.3839 38.9256 177.4068 15 F 4.2421 8.2050 121.6457 61.5201 39.3857 177.2111 16 Q 3.8666 7.9122 117.2943 58.8765 28.4290 178.6876 17 T 3.8411 7.3795 116.4020 66.5100 68.1738 176.7820 18 V 3.5514 7.0740 118.8854 65.9408 31.1973 178.3718 19 T 3.8427 7.0785 115.0010 66.7387 68.2306 176.2831 20 D 4.4457 7.9580 120.1012 56.9560 40.3661 177.9216 21 Y 4.2863 7.9651 120.7333 60.8524 38.8097 178.6238 22 G 3.0718 7.6987 105.0117 47.2369 0.0000 175.8428 23 K 3.8684 7.5996 120.3332 59.5725 32.1886 178.9498 24 D 4.4839 7.9588 118.4820 57.5283 40.5891 178.8706 25 L 3.9804 7.2681 119.0375 57.9405 41.4424 179.4505 26 M 4.0251 7.9171 118.6981 58.3595 31.6110 178.6649 27 E 3.9845 7.7765 117.5958 59.2474 29.6546 179.2107 28 K 4.1176 7.4462 117.0864 58.9366 32.2114 179.0418 29 V 3.8317 7.3263 117.3223 64.3171 32.2317 176.5685 30 K 4.4350 7.5982 119.2638 55.4640 31.3343 176.2493 31 S 4.6456 7.4926 113.2532 59.0488 70.0296 172.8175 32 P 4.2484 0.0000 0.0000 62.7348 30.0807 175.6403 33 E 4.2475 8.2526 123.0732 55.2826 32.3885 172.7521 34 L 3.3319 8.5685 130.3317 55.0755 41.3574 172.3968 35 Q 4.2114 7.6882 126.5339 55.3011 30.4441 174.3402 36 A 4.3850 7.3731 124.2687 53.0169 23.7258 177.7258 37 E 4.8344 7.9925 110.7371 56.3972 30.0311 178.1900 38 A 4.2146 7.5721 122.5861 55.4049 18.4008 179.8852 39 K 4.2463 7.9313 115.8022 59.0027 32.4853 179.8875 40 S 4.4691 7.6910 116.0474 61.2935 62.9603 176.0656 41 Y 4.3741 7.8782 121.8971 60.0411 38.2129 177.4553 42 F 4.3558 7.9870 120.5044 61.0472 38.8886 176.9427 43 E 3.8691 7.9112 118.3476 59.0127 29.1695 179.1986 44 K 4.2901 7.9593 119.0294 58.7551 32.1714 179.2500 45 S 4.0655 7.7507 114.7730 61.1347 63.0246 176.6750 46 K 3.9916 7.2503 121.9415 58.8941 31.3630 178.9569 47 E 4.0786 8.1576 118.4718 58.2429 29.1228 178.0874 48 Q 4.4794 7.3025 114.6034 55.8604 29.9692 176.9570 49 L 4.0982 7.4393 121.1796 58.0281 42.4804 178.0544 50 T 3.9660 7.7073 115.4082 66.3055 68.5145 174.5694 51 P 4.3963 0.0000 0.0000 63.2739 31.1220 177.8748 52 L 3.8966 7.8294 121.6036 58.5534 41.9568 178.2660 53 I 4.0893 7.5266 111.7568 62.8319 38.2643 177.8274 54 K 3.7909 7.9199 120.1365 59.0188 32.0869 178.9901 55 K 3.9636 7.7078 119.6534 59.3120 32.2682 178.3316 56 A 4.6174 7.1563 120.8410 53.0045 18.1895 179.5160 57 G 3.5825 7.8707 105.0893 48.0139 0.0000 175.9277 58 T 3.9338 7.6506 114.2799 64.8554 66.9704 176.2310 59 E 4.4354 8.0882 120.3246 59.4768 29.4396 178.9484 60 L 4.1740 7.8618 117.2421 56.7938 41.7540 178.0699 61 V 4.1169 7.4007 117.3275 64.6175 32.6964 177.1644 62 N 4.1091 8.5082 115.8711 56.5882 38.7133 177.6940 63 F 4.4611 8.1227 117.3792 60.1617 38.8217 177.5305 64 L 4.1288 7.9188 119.8438 57.6710 41.9285 178.7699 65 S 4.0152 7.6192 113.3609 61.6837 62.1514 175.8481 66 Y 4.4870 6.9271 116.4955 60.8503 37.5866 177.8647 67 F 4.3475 8.0119 120.8729 61.3218 39.5575 177.0104 68 V 3.7357 7.6279 117.1047 66.2071 31.8809 178.8209 69 E 4.5106 8.2344 120.0020 55.5877 30.4305 176.3702 *71 G 3.7931 8.4576 116.8580 47.3569 0.0000 170.2317 72 T 4.6795 8.1281 110.9058 62.6826 73.3905 173.2845 73 Q 4.4329 7.7241 119.4486 53.8920 31.0576 175.1713 *75 A 4.1686 8.0908 123.1772 52.0365 19.7937 176.1647 76 T 4.0378 8.2861 113.8542 63.9416 69.0598 174.7129 77 Q 4.1721 8.4593 124.8396 56.2674 29.3590 174.9805 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 2 A 8.26 4.23 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.79 4.17 0.00 1.99 2.00 0.00 1.62 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.32 1.58 7.81 4 E 7.47 4.73 0.00 1.89 1.84 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 2.21 2.29 0.00 5 P 0.00 4.36 0.00 2.21 2.08 0.00 3.69 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 2.00 1.93 0.00 6 C 8.07 4.42 0.00 2.95 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 V 7.39 4.51 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 0.77 0.00 0.00 0.93 0.00 0.00 8 E 8.12 4.11 0.00 2.03 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 2.41 2.46 0.00 9 S 8.02 4.29 0.00 4.06 4.14 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 0.00 0.00 0.00 0.00 10 L 7.87 4.09 0.00 1.73 1.77 0.99 0.88 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 11 V 7.56 3.80 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 1.02 0.00 0.00 1.00 0.00 0.00 12 S 8.10 4.36 0.00 4.17 4.16 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 13 Q 7.61 4.06 0.00 2.34 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 7.04 0.00 0.00 0.00 0.00 0.00 2.44 2.67 0.00 14 Y 7.82 4.36 0.00 3.10 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 15 F 8.20 4.24 0.00 3.20 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 16 Q 7.91 3.87 0.00 2.10 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.57 0.00 0.00 0.00 0.00 0.00 2.33 2.60 0.00 17 T 7.38 3.84 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 1.22 0.00 0.00 18 V 7.07 3.55 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.47 0.00 0.00 19 T 7.08 3.84 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 1.10 0.00 0.00 20 D 7.96 4.45 0.00 2.68 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 21 Y 7.97 4.29 0.00 3.06 3.06 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 22 G 7.70 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 0.00 0.00 0.00 23 K 7.60 3.87 0.00 1.93 1.82 0.00 1.64 0.00 0.00 1.61 0.00 0.00 2.89 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.41 1.63 7.81 24 D 7.96 4.48 0.00 2.61 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 L 7.27 3.98 0.00 1.31 1.56 0.48 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 26 M 7.92 4.03 0.00 2.03 2.16 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 2.51 0.00 27 E 7.78 3.98 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 2.31 2.53 0.00 28 K 7.45 4.12 0.00 1.97 1.84 0.00 1.68 0.00 0.00 1.60 0.00 0.00 2.95 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.60 7.81 29 V 7.33 3.83 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 0.81 0.00 0.00 0.93 0.00 0.00 30 K 7.60 4.43 0.00 1.70 1.77 0.00 1.77 0.00 0.00 1.73 0.00 0.00 3.06 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.66 7.81 31 S 7.49 4.65 0.00 3.92 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 32 P 0.00 4.25 0.00 2.05 2.08 0.00 3.79 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 2.01 2.09 0.00 33 E 8.25 4.25 0.00 2.01 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 2.20 2.22 0.00 34 L 8.57 3.33 0.00 1.74 1.64 0.93 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 35 Q 7.69 4.21 0.00 2.02 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.74 0.00 0.00 0.00 0.00 0.00 2.41 2.39 0.00 36 A 7.37 4.38 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 37 E 7.99 4.83 0.00 2.11 2.19 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 2.35 2.17 0.00 38 A 7.57 4.21 1.33 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 39 K 7.93 4.25 0.00 1.87 1.96 0.00 1.70 0.00 0.00 1.91 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.55 1.51 7.81 40 S 7.69 4.47 0.00 3.94 4.18 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 41 Y 7.88 4.37 0.00 3.17 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 42 F 7.99 4.36 0.00 3.22 3.27 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 43 E 7.91 3.87 0.00 2.20 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 2.30 2.62 0.00 44 K 7.96 4.29 0.00 1.92 1.91 0.00 1.93 0.00 0.00 1.75 0.00 0.00 3.14 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.60 7.81 45 S 7.75 4.07 0.00 3.87 3.69 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 46 K 7.25 3.99 0.00 1.71 1.73 0.00 1.26 0.00 0.00 1.38 0.00 0.00 2.45 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.14 1.17 7.81 47 E 8.16 4.08 0.00 2.16 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 2.29 2.55 0.00 48 Q 7.30 4.48 0.00 2.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.99 0.00 0.00 0.00 0.00 0.00 2.29 2.43 0.00 49 L 7.44 4.10 0.00 1.78 1.79 0.86 0.77 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 50 T 7.71 3.97 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 51 P 0.00 4.40 0.00 2.21 2.25 0.00 3.56 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 2.19 2.04 0.00 52 L 7.83 3.90 0.00 1.90 1.78 0.90 1.01 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 53 I 7.53 4.09 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.68 0.89 0.00 0.00 54 K 7.92 3.79 0.00 2.00 1.89 0.00 1.54 0.00 0.00 2.00 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.52 1.54 7.81 55 K 7.71 3.96 0.00 2.00 1.83 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.47 7.81 56 A 7.16 4.62 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.87 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.65 3.93 4.29 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 1.38 0.00 0.00 59 E 8.09 4.44 0.00 2.19 1.78 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 2.33 2.43 0.00 60 L 7.86 4.17 0.00 1.79 1.72 0.90 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 61 V 7.40 4.12 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 1.04 0.00 0.00 1.02 0.00 0.00 62 N 8.51 4.11 0.00 2.95 2.66 0.00 0.00 7.18 8.90 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 63 F 8.12 4.46 0.00 3.47 3.22 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 0.00 64 L 7.92 4.13 0.00 1.88 1.90 0.82 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 65 S 7.62 4.02 0.00 3.66 3.46 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 6.93 4.49 0.00 3.16 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 67 F 8.01 4.35 0.00 3.24 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 V 7.63 3.74 2.24 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 0.91 0.00 0.00 1.17 0.00 0.00 69 E 8.23 4.51 0.00 2.22 1.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.57 0.00 *71 G 8.46 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.13 4.68 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 73 Q 7.72 4.43 0.00 2.05 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.32 0.00 0.00 0.00 0.00 0.00 2.26 2.31 0.00 *75 A 8.09 4.17 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 76 T 8.29 4.04 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 77 Q 8.46 4.17 0.00 1.95 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.65 0.00 0.00 0.00 0.00 0.00 2.21 2.24 0.00 * Residues marked with a * may have inaccurate shift predictions.