NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 7 S 4.4889 8.3349 115.3046 57.9013 63.7976 173.3571 8 D 4.7308 8.4670 125.9819 52.7391 42.0574 174.3342 9 F 5.3788 8.3415 115.1363 55.3990 42.0414 173.3178 10 V 4.4555 8.9160 119.1569 61.0649 34.8971 174.1262 11 V 4.8319 8.8734 126.9367 61.2963 33.9198 174.3290 12 I 4.9172 9.1783 128.4450 59.4833 40.5707 174.0789 13 K 5.0014 9.0320 129.0972 54.4590 34.3033 175.0723 14 A 4.4740 9.0672 130.4209 51.9661 19.3314 177.4494 15 L 4.7386 8.9192 121.7966 54.4245 42.7897 175.7847 16 E 4.7282 7.8176 115.8618 54.3791 32.8548 174.4809 17 D 4.5032 8.4096 118.8557 55.4970 41.3485 176.6278 18 G 3.8336 8.3849 108.2859 46.2406 0.0000 173.9670 19 V 3.8776 7.6895 120.1638 62.6888 32.8964 174.4960 20 N 5.2481 9.0091 125.1350 51.5802 41.1054 173.7154 21 V 4.4785 8.6356 125.2938 61.5462 33.2812 174.4715 22 I 4.7183 8.9909 130.0925 59.4944 39.6465 174.9090 23 G 4.2231 9.2488 115.5385 44.9419 0.0000 172.4502 24 L 5.5241 8.9555 125.9190 53.1552 44.3080 176.1056 25 T 4.6719 8.5986 113.6651 61.5357 69.5508 174.3193 26 R 4.2451 7.9034 126.8014 55.3326 30.7395 177.0141 27 G 3.8029 8.6518 112.3422 44.3087 0.0000 172.0577 28 A 4.0912 8.4043 122.4517 54.5118 18.6003 177.9390 29 D 4.9326 7.7939 113.6130 52.9899 42.9672 175.9199 30 T 4.7747 8.2936 118.1457 61.9638 71.1392 173.3564 31 R 4.8905 8.7576 122.3988 54.4294 33.6506 174.0768 32 F 5.0974 8.7893 115.6118 57.1429 38.2879 174.9124 33 H 4.8020 8.9418 117.3014 56.5972 30.4257 174.3320 34 H 5.0146 8.0169 117.5826 54.9469 33.4062 171.9918 35 S 4.9390 8.4742 119.0234 56.4733 64.8381 172.2813 36 E 4.5192 9.0967 129.3756 54.4200 31.1128 174.6482 37 K 4.6662 8.6351 128.7794 56.0102 33.5755 175.6228 38 L 4.9451 9.1212 126.9028 53.1321 44.7942 176.1946 39 D 4.9295 9.1898 123.8685 52.5732 43.1058 175.9357 40 K 4.0083 8.9162 121.9294 58.5243 32.2983 177.0510 41 G 4.0174 9.0510 115.5256 45.2496 0.0000 173.5183 42 E 4.3144 8.0872 119.4005 56.2120 30.8869 176.0083 43 V 4.9330 8.2592 121.1906 61.0378 34.7188 174.2624 44 L 4.7671 9.3295 129.1786 53.2626 44.9685 174.8862 45 I 5.0500 8.5438 126.4608 59.6715 39.0658 174.6986 46 A 4.7265 8.9878 129.2272 50.1160 21.9361 175.2234 47 Q 4.8419 8.6508 120.9226 54.9177 30.4502 175.8275 48 F 4.7133 8.6212 120.5109 58.0395 39.6938 175.0528 49 T 4.6932 8.8038 110.6370 60.2947 71.8139 174.0488 50 E 3.9790 8.8934 121.1785 59.0883 29.7411 177.0701 51 H 4.6413 8.3479 114.3703 55.9248 30.1985 174.0188 52 T 5.3390 7.8827 115.2651 61.9746 71.3050 174.2919 53 S 4.9804 9.1208 119.9356 57.9637 64.8307 173.4127 54 A 5.0788 7.9342 121.3740 51.1324 22.7441 175.2390 55 I 5.0534 8.4637 119.9095 59.5021 40.9563 174.6245 56 K 4.6206 9.1261 128.4965 54.4888 34.8694 174.7277 57 V 4.7744 8.3646 126.1454 61.0509 33.9287 174.2653 58 R 4.4761 8.8220 128.5416 55.0676 32.3872 174.5903 59 G 4.3222 9.2205 112.9309 43.2293 0.0000 173.1076 60 K 4.0811 9.8471 122.7758 56.7619 32.8936 175.6140 61 A 5.1156 8.4851 127.5531 50.8571 22.7158 174.1398 62 Y 4.7298 8.9650 121.6768 56.0816 40.8722 174.5141 63 I 4.8784 8.4867 127.6372 59.4809 40.7035 174.4613 64 Q 5.0387 9.0045 125.9383 54.2574 31.9701 174.8464 65 T 4.6911 8.5101 112.7049 59.3635 72.4379 174.7027 66 R 3.7860 8.5317 120.9408 59.6739 30.1057 176.7407 67 H 4.5337 8.1750 113.5240 55.9435 29.5763 174.2177 68 G 3.8993 6.8308 105.9273 44.0094 0.0000 172.3253 69 V 4.5444 8.4954 119.8656 60.9055 33.6400 175.7459 70 I 4.6578 8.4075 127.1374 59.6501 39.7494 175.4350 71 E 4.4332 10.1955 126.3733 57.8927 31.9611 173.7999 72 S 5.3902 7.4999 110.9446 57.3223 59.8727 174.6408 73 E 4.4836 9.1817 116.6109 56.1163 29.5410 176.5219 74 G 3.8737 7.5479 111.2800 44.4865 0.0000 173.2428 75 K 4.3174 9.7836 122.8715 56.7605 34.2391 176.9395 76 K 5.0718 8.5610 121.0391 54.6851 35.4383 175.5975 77 A 4.6628 9.0038 126.5399 50.0426 22.4161 175.3403 78 A 4.5791 8.7754 124.5483 52.4468 19.5779 177.1596 79 A 4.1575 8.3896 121.1318 52.5913 19.2690 176.4593 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 7 S 8.33 4.49 0.00 3.92 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 8 D 8.47 4.73 0.00 2.93 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.34 5.38 0.00 3.09 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 10 V 8.92 4.46 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.77 0.00 0.00 11 V 8.87 4.83 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 1.11 0.00 0.00 1.16 0.00 0.00 12 I 9.18 4.92 1.88 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.66 0.92 0.00 0.00 13 K 9.03 5.00 0.00 1.93 1.81 0.00 1.59 0.00 0.00 1.61 0.00 0.00 2.85 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.37 1.39 7.81 14 A 9.07 4.47 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.92 4.74 0.00 1.61 1.70 1.03 1.10 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 16 E 7.82 4.73 0.00 2.00 1.88 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 2.17 2.31 0.00 17 D 8.41 4.50 0.00 2.69 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 18 G 8.38 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 V 7.69 3.88 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 0.95 0.00 0.00 1.04 0.00 0.00 20 N 9.01 5.25 0.00 2.61 2.57 0.00 0.00 6.30 7.22 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 21 V 8.64 4.48 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 0.97 0.00 0.00 0.91 0.00 0.00 22 I 8.99 4.72 1.87 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.49 0.71 0.00 0.00 23 G 9.25 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 0.00 0.00 0.00 0.00 24 L 8.96 5.52 0.00 1.67 1.66 0.98 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 25 T 8.60 4.67 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 1.35 0.00 0.00 26 R 7.90 4.25 0.00 1.90 1.99 0.00 3.25 0.00 0.00 3.07 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.44 0.00 27 G 8.65 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 28 A 8.40 4.09 1.29 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 0.00 0.00 29 D 7.79 4.93 0.00 2.67 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.29 4.77 4.27 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 1.26 0.00 0.00 31 R 8.76 4.89 0.00 1.81 1.97 0.00 2.65 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 32 F 8.79 5.10 0.00 3.10 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 33 H 8.94 4.80 0.00 3.15 3.48 0.00 5.77 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 H 8.02 5.01 0.00 3.35 3.14 0.00 5.80 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 S 8.47 4.94 0.00 3.47 3.56 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 36 E 9.10 4.52 0.00 2.19 1.81 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 2.25 2.29 0.00 37 K 8.64 4.67 0.00 1.77 1.67 0.00 1.61 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.51 7.81 38 L 9.12 4.95 0.00 1.54 1.52 0.93 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 39 D 9.19 4.93 0.00 2.60 2.58 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 40 K 8.92 4.01 0.00 1.84 1.74 0.00 1.82 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.55 7.81 41 G 9.05 4.02 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 0.00 0.00 0.00 42 E 8.09 4.31 0.00 2.04 1.88 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 2.33 2.36 0.00 43 V 8.26 4.93 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 0.86 0.00 0.00 0.96 0.00 0.00 44 L 9.33 4.77 0.00 1.72 1.46 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 45 I 8.54 5.05 1.82 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 1.31 0.70 0.87 0.00 0.00 46 A 8.99 4.73 1.14 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 0.00 0.00 47 Q 8.65 4.84 0.00 1.97 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.96 0.00 0.00 0.00 0.00 0.00 2.43 2.38 0.00 48 F 8.62 4.71 0.00 3.01 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 49 T 8.80 4.69 4.31 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 1.30 0.00 0.00 50 E 8.89 3.98 0.00 1.94 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 0.00 2.03 2.24 0.00 51 H 8.35 4.64 0.00 3.28 3.22 0.00 5.80 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 52 T 7.88 5.34 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 53 S 9.12 4.98 0.00 3.88 4.08 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 0.00 0.00 0.00 0.00 54 A 7.93 5.08 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 55 I 8.46 5.05 1.84 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.67 0.85 0.00 0.00 56 K 9.13 4.62 0.00 1.80 1.60 0.00 1.56 0.00 0.00 1.52 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.34 7.81 57 V 8.36 4.77 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 0.83 0.00 0.00 0.91 0.00 0.00 58 R 8.82 4.48 0.00 1.84 1.67 0.00 3.07 0.00 0.00 3.14 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.51 0.00 59 G 9.22 4.32 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 0.00 60 K 9.85 4.08 0.00 1.82 1.72 0.00 1.64 0.00 0.00 1.66 0.00 0.00 2.99 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.43 7.81 61 A 8.49 5.12 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 62 Y 8.97 4.73 0.00 3.09 2.83 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 63 I 8.49 4.88 1.84 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 1.18 0.62 0.82 0.00 0.00 64 Q 9.00 5.04 0.00 1.92 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.57 0.00 0.00 0.00 0.00 0.00 2.17 2.09 0.00 65 T 8.51 4.69 4.12 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 1.15 0.00 0.00 66 R 8.53 3.79 0.00 1.63 1.83 0.00 3.21 0.00 0.00 3.18 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.63 0.00 67 H 8.18 4.53 0.00 3.22 3.26 0.00 5.65 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 G 6.83 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 0.00 0.00 0.00 69 V 8.50 4.54 2.04 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 0.78 0.00 0.00 0.92 0.00 0.00 70 I 8.41 4.66 1.78 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.46 0.87 0.00 0.00 71 E 10.20 4.43 0.00 2.09 2.22 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 2.35 2.53 0.00 72 S 7.50 5.39 0.00 4.13 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 73 E 9.18 4.48 0.00 1.96 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 0.00 2.35 2.26 0.00 74 G 7.55 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 75 K 9.78 4.32 0.00 1.83 2.07 0.00 1.33 0.00 0.00 1.93 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.49 1.47 7.81 76 K 8.56 5.07 0.00 1.60 1.71 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.31 1.40 7.81 77 A 9.00 4.66 1.20 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 0.00 0.00 0.00 78 A 8.78 4.58 1.22 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 0.00 0.00 79 A 8.39 4.16 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