NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6396 8.3044 120.6102 55.4674 33.8974 174.0379 2 V 4.1893 9.1952 124.9428 61.0218 34.0777 172.6942 3 T 5.0077 8.8409 126.4982 61.9196 71.3680 173.0000 4 A 5.1054 8.8332 126.6267 50.5068 23.4419 174.5939 5 F 5.0361 9.2667 119.1990 55.7195 41.9359 174.8234 6 I 4.9168 8.8663 124.3713 59.5221 40.0396 174.3548 7 L 4.9896 8.8445 127.6517 53.4300 43.5298 175.6681 8 M 5.4718 9.2467 122.6624 53.6178 36.7196 174.3765 9 V 4.9967 9.0002 121.6892 61.5364 34.2965 174.5924 10 T 5.2303 9.4580 116.1649 59.2441 72.5065 173.3344 11 A 4.1155 8.6994 124.0573 51.8515 19.3742 177.1925 12 A 3.9240 8.7336 125.2785 54.3048 18.6136 177.8543 13 G 3.9805 9.2613 111.4324 45.8130 0.0000 174.4672 14 K 4.4680 8.1020 118.4150 55.8167 33.2078 177.5076 15 E 3.9715 8.2243 118.8166 59.8716 29.1382 179.4754 16 R 3.9207 7.8912 118.4310 58.8173 29.9185 178.6652 17 E 4.0312 8.1169 116.7680 59.1414 29.5463 179.2264 18 V 3.6070 7.7063 119.3076 65.9623 31.6075 177.6342 19 M 4.0327 7.9042 117.8870 58.5666 31.8408 177.8622 20 E 3.9389 7.9870 117.7293 59.5328 29.9830 179.1962 21 K 4.1035 7.7139 117.5808 59.4612 32.1093 179.4172 22 L 4.0552 7.9020 119.1412 57.8589 41.4171 179.5255 23 L 4.0927 8.2545 117.2342 57.0107 41.5245 178.8267 24 A 4.2338 7.5265 119.8758 53.4790 19.1667 177.8395 25 M 4.2718 7.6744 118.8166 54.4236 32.5680 175.8665 26 P 4.2819 0.0000 0.0000 65.8431 31.8289 177.4586 27 E 3.8725 7.9458 117.7928 58.3144 30.5592 176.8832 28 V 4.0896 7.3680 119.8595 62.4290 31.1248 176.0063 29 K 4.3734 9.1182 129.3141 58.6157 32.9628 177.2350 30 E 4.8097 7.8290 115.1112 55.3441 32.6989 174.2876 31 A 5.2044 8.0071 121.8942 51.0501 22.5402 175.0953 32 Y 4.7823 9.0672 118.0597 56.3396 43.0013 174.3646 33 V 4.5802 8.4993 122.5079 62.2250 32.5269 175.4390 34 V 4.5732 8.6109 120.7318 59.6993 35.2410 174.7769 35 Y 4.5192 8.7370 119.7944 57.7702 39.2420 175.0243 36 G 3.8300 8.9146 108.1929 44.1500 0.0000 172.6324 37 E 3.8750 8.8686 119.5170 58.7033 29.7311 177.6200 38 Y 4.7321 7.6223 114.1799 56.7312 40.1380 174.6210 39 D 5.1068 9.2595 120.8788 54.9404 43.5535 176.4458 40 L 5.3828 7.8537 116.6899 53.0700 46.8035 175.3416 41 I 5.1472 8.7954 121.3172 59.7381 41.4890 174.2161 42 V 5.0270 8.8877 122.0282 59.4374 35.8769 174.3863 43 K 4.2471 8.8324 125.6776 54.7965 33.6442 175.2335 44 V 4.6703 8.7850 127.9736 61.2208 34.6481 174.4294 45 E 5.0249 8.6418 124.7593 55.1117 32.7416 174.8095 46 T 4.6632 8.7869 114.8064 59.5188 72.1698 174.9883 47 D 4.1164 8.7310 121.3843 55.5874 40.2271 177.0647 48 T 4.7276 7.3636 108.2877 58.5477 73.3007 174.3225 49 L 3.9134 8.3779 123.0172 58.0731 42.1250 178.7595 50 K 3.8088 8.1435 119.1653 60.0917 32.0403 178.2627 51 D 4.4121 8.2032 118.5901 56.9301 40.6109 178.7286 52 L 3.9862 7.7934 121.1009 58.2737 42.2143 178.4432 53 D 4.3679 8.5258 118.4838 57.4452 41.1011 177.9998 54 Q 4.0023 8.3609 120.1824 58.9850 28.9636 177.9525 55 F 4.2106 8.3484 121.9775 61.0511 38.8975 177.3930 56 I 3.5360 7.8853 119.8030 64.5201 36.8879 178.4151 57 T 4.0620 7.8743 108.2788 63.6037 68.6752 175.3957 58 E 4.3495 7.6636 120.1016 57.6584 30.7666 177.2816 59 K 4.2185 7.6016 116.1500 57.5728 33.7243 178.2487 60 I 3.8736 6.9804 119.5731 63.6915 37.2945 178.1669 61 R 4.0329 9.0753 119.3933 58.4479 30.1238 178.1814 62 K 4.1122 7.7437 115.6813 57.5859 32.7854 176.5927 63 M 4.2950 7.9905 120.7834 53.5750 32.0853 175.0979 64 P 4.2581 0.0000 0.0000 66.0922 31.7353 177.2438 65 E 4.1254 8.3457 118.0037 59.2802 30.5196 177.7148 66 I 4.3021 7.5510 120.2827 61.7134 36.8476 176.3814 67 Q 4.4877 8.6667 126.1566 56.8950 30.3536 175.8062 68 M 4.6910 7.5503 115.9196 54.8148 35.4564 173.4640 69 T 5.3358 8.6726 114.6655 60.0768 72.7032 172.9300 70 S 4.6556 8.9915 117.2570 57.0089 65.8065 172.5040 71 T 5.0607 8.6804 123.2924 62.0338 70.8666 173.5538 72 M 4.6714 9.1102 126.1471 53.4612 34.6354 175.0241 73 I 4.3147 8.3964 125.2168 60.8341 38.0821 176.0457 74 A 4.3663 9.0529 129.7174 51.6592 19.4382 177.6136 75 I 4.0035 8.2505 120.6769 61.4612 37.5066 175.8378 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 8.30 4.64 0.00 2.02 2.01 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.51 0.00 2 V 9.20 4.19 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 0.97 0.00 0.00 0.92 0.00 0.00 3 T 8.84 5.01 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 1.05 0.00 0.00 4 A 8.83 5.11 1.16 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 0.00 0.00 5 F 9.27 5.04 0.00 3.01 2.95 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 0.00 0.00 0.00 0.00 6 I 8.87 4.92 1.91 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.08 0.92 0.00 0.00 7 L 8.84 4.99 0.00 0.36 0.16 0.65 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 8 M 9.25 5.47 0.00 1.92 1.94 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 9 V 9.00 5.00 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 1.02 0.00 0.00 0.99 0.00 0.00 10 T 9.46 5.23 4.26 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 1.24 0.00 0.00 11 A 8.70 4.12 1.28 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 0.00 0.00 0.00 12 A 8.73 3.92 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 13 G 9.26 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 0.00 0.00 0.00 14 K 8.10 4.47 0.00 1.93 1.82 0.00 1.71 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.36 1.55 7.81 15 E 8.22 3.97 0.00 2.15 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 0.00 2.36 2.35 0.00 16 R 7.89 3.92 0.00 1.87 2.00 0.00 3.12 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 17 E 8.12 4.03 0.00 2.23 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 0.00 2.36 2.64 0.00 18 V 7.71 3.61 2.26 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 0.99 0.00 0.00 1.00 0.00 0.00 19 M 7.90 4.03 0.00 2.22 2.18 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.54 0.00 20 E 7.99 3.94 0.00 2.13 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 2.59 2.50 0.00 21 K 7.71 4.10 0.00 2.00 1.85 0.00 1.66 0.00 0.00 1.63 0.00 0.00 2.95 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.45 1.73 7.81 22 L 7.90 4.06 0.00 1.91 1.76 0.95 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 23 L 8.25 4.09 0.00 1.68 1.70 0.85 0.75 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 24 A 7.53 4.23 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 M 7.67 4.27 0.00 2.37 2.33 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.86 2.59 0.00 26 P 0.00 4.28 0.00 2.14 2.17 0.00 3.82 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 2.00 0.00 27 E 7.95 3.87 0.00 1.16 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 2.02 2.16 0.00 28 V 7.37 4.09 2.32 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 0.71 0.00 0.00 1.03 0.00 0.00 29 K 9.12 4.37 0.00 1.60 1.78 0.00 1.74 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.30 1.54 7.81 30 E 7.83 4.81 0.00 2.08 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 2.29 2.44 0.00 31 A 8.01 5.20 1.15 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 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 9.07 4.78 0.00 2.85 2.79 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 33 V 8.50 4.58 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 0.77 0.00 0.00 0.92 0.00 0.00 34 V 8.61 4.57 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 1.02 0.00 0.00 35 Y 8.74 4.52 0.00 3.01 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 36 G 8.91 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 37 E 8.87 3.88 0.00 1.81 1.75 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 1.70 2.10 0.00 38 Y 7.62 4.73 0.00 3.08 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 39 D 9.26 5.11 0.00 2.59 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 L 7.85 5.38 0.00 1.63 1.53 1.00 0.73 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 41 I 8.80 5.15 1.94 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.56 1.06 0.00 0.00 42 V 8.89 5.03 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 0.73 0.00 0.00 0.99 0.00 0.00 43 K 8.83 4.25 0.00 1.47 1.50 0.00 1.68 0.00 0.00 1.48 0.00 0.00 2.85 0.00 0.00 2.80 0.00 0.00 0.00 0.00 0.98 0.33 7.81 44 V 8.79 4.67 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 0.53 0.00 0.00 0.82 0.00 0.00 45 E 8.64 5.02 0.00 1.70 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.08 0.00 46 T 8.79 4.66 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 1.04 0.00 0.00 47 D 8.73 4.12 0.00 2.79 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 48 T 7.36 4.73 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 1.20 0.00 0.00 49 L 8.38 3.91 0.00 1.78 1.71 0.93 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 50 K 8.14 3.81 0.00 1.86 1.82 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.53 1.57 7.81 51 D 8.20 4.41 0.00 2.90 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 52 L 7.79 3.99 0.00 1.78 1.88 0.96 1.12 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 53 D 8.53 4.37 0.00 2.73 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.36 4.00 0.00 2.36 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.59 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 55 F 8.35 4.21 0.00 3.28 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 56 I 7.89 3.54 2.01 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.04 0.89 0.00 0.00 57 T 7.87 4.06 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 1.30 0.00 0.00 58 E 7.66 4.35 0.00 2.01 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 2.30 2.44 0.00 59 K 7.60 4.22 0.00 0.93 1.49 0.00 1.90 0.00 0.00 1.78 0.00 0.00 3.11 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.29 1.30 7.81 60 I 6.98 3.87 1.86 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.13 0.87 0.00 0.00 61 R 9.08 4.03 0.00 1.84 1.97 0.00 3.14 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.66 0.00 62 K 7.74 4.11 0.00 1.78 1.81 0.00 1.92 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.38 1.61 7.81 63 M 7.99 4.29 0.00 2.24 2.08 0.00 0.00 0.00 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.43 0.00 64 P 0.00 4.26 0.00 2.16 2.19 0.00 3.76 0.00 0.00 3.75 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 65 E 8.35 4.13 0.00 1.99 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 2.65 2.42 0.00 66 I 7.55 4.30 1.99 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.46 0.92 0.00 0.00 67 Q 8.67 4.49 0.00 1.96 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.62 0.00 0.00 0.00 0.00 0.00 2.32 2.48 0.00 68 M 7.55 4.69 0.00 2.10 1.88 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.49 0.00 69 T 8.67 5.34 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 1.23 0.00 0.00 70 S 8.99 4.66 0.00 3.94 3.33 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 71 T 8.68 5.06 4.26 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 1.24 0.00 0.00 72 M 9.11 4.67 0.00 1.94 2.04 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.48 0.00 73 I 8.40 4.31 1.89 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 1.29 0.49 0.93 0.00 0.00 74 A 9.05 4.37 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.25 4.00 1.89 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 1.29 0.68 0.92 0.00 0.00