NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4567 8.3044 120.3246 54.7644 33.6026 174.7075 2 R 3.9333 8.4238 123.6458 56.0163 31.4281 173.4612 3 A 4.3831 9.4353 129.7850 51.1380 19.8496 175.8936 4 L 4.6201 8.3716 122.9092 53.5106 44.7565 175.7558 5 F 5.3128 9.2130 120.9458 56.3318 41.1542 174.1289 6 Y 5.3210 8.6469 124.0799 55.9228 40.9932 175.3386 7 K 3.6505 8.4845 126.7236 56.2185 35.0905 175.0681 8 D 4.2666 9.1832 128.1448 55.2738 39.3422 174.2448 9 G 4.0103 6.9453 104.5183 45.2762 0.0000 173.5584 10 K 4.7616 7.4611 118.8145 54.5611 34.8028 174.8283 11 L 5.3952 8.0593 119.8519 53.1885 45.1035 175.8191 12 F 5.4982 9.4050 120.0956 56.2387 43.3611 175.6004 13 T 4.6266 9.0706 110.9686 62.8595 69.6128 174.3873 14 D 5.0276 8.1373 121.7473 51.0511 42.0847 176.4021 15 N 3.1400 7.4573 116.7240 53.9838 37.3712 175.3167 16 N 4.0545 7.3091 114.9479 52.4232 39.1934 174.5668 17 F 3.0526 6.7884 115.9004 58.4757 36.6037 175.9113 18 L 4.4510 8.3655 120.5401 54.9588 42.8784 176.7468 19 N 5.1527 8.7093 117.0886 50.0015 39.9051 171.7850 20 P 4.7615 0.0000 0.0000 62.6943 32.0852 176.8347 21 V 4.0213 8.0741 122.2491 60.9775 32.7926 175.9492 22 S 4.2888 8.5546 115.8025 58.2557 62.8101 174.9360 23 D 4.3706 8.7325 126.1523 56.8188 40.7034 176.8514 24 D 4.8046 7.9677 117.1449 52.7591 40.0485 175.8734 25 N 4.3745 8.4442 119.7738 53.5470 39.5326 174.0135 26 P 4.3181 0.0000 0.0000 65.8503 31.6767 178.2935 27 A 4.1712 7.9414 120.2286 54.9655 18.1318 178.8756 28 Y 4.3492 7.7516 115.3493 61.1636 37.9757 178.4284 29 E 3.9602 8.2344 120.0833 59.1066 29.7069 178.9128 30 V 3.8963 7.8079 117.8563 66.2219 31.4921 177.8809 31 L 3.9222 8.1844 117.3180 57.2574 41.4368 178.8904 32 Q 3.9561 7.5246 118.9646 58.8389 29.0034 176.9277 33 H 4.2032 7.1394 114.5034 55.1592 29.3642 175.3909 34 V 4.2517 7.1239 120.5522 60.6802 32.7981 174.7535 35 K 4.1308 8.4455 128.2080 55.3022 33.1078 175.5300 36 I 3.5701 7.6427 126.5873 58.4178 38.1680 173.8952 37 P 4.2450 0.0000 0.0000 62.7542 31.5119 177.7513 38 T 4.0004 8.5328 113.6429 64.1958 68.8283 174.7571 39 H 4.5656 7.9542 116.1411 56.5450 29.3554 175.5248 40 L 4.5174 7.4013 120.8071 54.6092 42.3450 175.7602 41 T 4.7223 8.3222 110.6809 60.1302 71.8739 172.9498 42 D 4.6894 8.7454 117.8470 55.3387 38.6148 174.5673 43 V 4.1393 7.8989 118.3522 62.8743 33.1384 174.6517 44 V 4.6012 8.9526 128.2194 60.9198 34.1881 174.1533 45 V 4.5876 8.3302 127.6500 61.0659 34.2504 174.0461 46 Y 4.5844 8.2883 126.0816 57.5727 38.7123 175.2627 47 E 4.2526 9.2383 126.1782 56.7199 29.6273 175.5928 48 Q 4.6350 8.2257 123.5004 54.3017 31.2341 174.3997 49 T 4.4019 8.5003 109.9522 60.6949 71.3037 175.4901 50 W 4.4974 8.5893 130.0105 60.7002 30.4035 177.7113 51 E 3.6567 8.1474 117.7777 59.4028 29.4285 178.2457 52 E 4.0504 8.2841 118.2674 59.3404 29.4386 179.2255 53 A 4.1444 8.2519 121.0701 54.9690 18.3225 179.2970 54 L 3.6047 7.2549 117.4313 57.2455 41.3185 178.9484 55 T 4.5945 7.1749 104.2347 61.0856 69.1842 173.0101 56 R 4.9282 8.0729 121.1812 54.4621 35.1615 173.7428 57 L 3.8962 8.5857 122.0782 55.8576 42.2178 176.1165 58 I 4.5964 9.2912 127.6360 62.8741 39.1056 175.4853 59 F 5.3375 7.5682 114.4469 55.9310 41.4802 173.1160 60 V 4.8189 8.9796 112.0203 59.9574 36.1358 174.9344 61 G 4.5434 9.0816 109.9473 45.4265 0.0000 171.1529 62 S 5.4933 9.1305 116.6089 56.5556 65.1170 175.1708 63 D 5.1815 9.1337 125.7154 52.4152 40.4173 177.0561 64 S 4.2196 8.6323 112.8622 60.4953 62.8014 174.8629 65 K 4.2845 8.5637 120.6053 55.8946 31.9818 177.9084 66 G 3.9691 8.3707 107.3235 45.5975 0.0000 173.8060 67 R 4.3389 7.5435 121.0843 55.6079 31.4436 175.7397 68 R 4.7253 8.6867 125.2965 56.2095 31.3067 175.7244 69 Q 4.6977 9.4062 122.8457 54.3639 31.6587 174.1720 70 Y 4.5390 8.6484 121.6464 56.5464 39.9875 175.1560 71 F 4.5884 8.4276 121.1260 55.9644 42.3576 173.8850 72 Y 5.0977 8.7758 121.0475 55.8521 40.5622 175.8628 73 G 3.8710 9.1804 108.9812 46.0641 0.0000 174.9819 74 K 4.0347 8.8892 120.1033 59.2891 32.1573 178.0401 75 M 4.3878 8.1177 116.0497 55.1637 32.1049 175.6819 76 H 4.4243 7.9948 119.3645 55.1441 30.8290 175.3643 77 V 3.6936 7.6806 121.5779 63.2370 31.2667 175.7812 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 4.46 0.00 2.11 1.94 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.53 0.00 2 R 8.42 3.93 0.00 2.01 1.83 0.00 3.31 0.00 0.00 3.34 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.73 0.00 3 A 9.44 4.38 1.05 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 0.00 0.00 0.00 0.00 0.00 4 L 8.37 4.62 0.00 1.57 1.50 0.79 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 5 F 9.21 5.31 0.00 3.23 3.13 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 0.00 0.00 0.00 0.00 6 Y 8.65 5.32 0.00 2.89 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 7 K 8.48 3.65 0.00 0.79 0.77 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.57 0.00 0.00 2.44 0.00 0.00 0.00 0.00 0.89 0.76 7.81 8 D 9.18 4.27 0.00 2.58 2.46 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 9 G 6.95 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.46 4.76 0.00 1.77 1.38 0.00 1.60 0.00 0.00 1.55 0.00 0.00 2.81 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.31 1.49 7.81 11 L 8.06 5.40 0.00 1.10 1.31 0.24 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 12 F 9.40 5.50 0.00 3.24 3.19 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 13 T 9.07 4.63 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 14 D 8.14 5.03 0.00 2.61 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 15 N 7.46 3.14 0.00 2.00 1.42 0.00 0.00 6.04 8.04 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 16 N 7.31 4.05 0.00 2.63 2.68 0.00 0.00 6.99 7.45 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 17 F 6.79 3.05 0.00 2.74 1.57 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.37 4.45 0.00 1.60 1.70 0.87 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 19 N 8.71 5.15 0.00 2.75 2.80 0.00 0.00 6.57 8.21 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 20 P 0.00 4.76 0.00 2.05 2.11 0.00 3.89 0.00 0.00 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.06 0.00 21 V 8.07 4.02 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 0.59 0.00 0.00 0.99 0.00 0.00 22 S 8.55 4.29 0.00 3.91 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 23 D 8.73 4.37 0.00 2.66 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 24 D 7.97 4.80 0.00 2.81 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 25 N 8.44 4.37 0.00 3.03 2.65 0.00 0.00 6.95 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 26 P 0.00 4.32 0.00 2.36 2.35 0.00 3.77 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.01 0.00 27 A 7.94 4.17 1.25 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 0.00 0.00 0.00 28 Y 7.75 4.35 0.00 3.25 2.91 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 29 E 8.23 3.96 0.00 2.13 2.17 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 2.36 2.37 0.00 30 V 7.81 3.90 2.36 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 1.27 0.00 0.00 1.25 0.00 0.00 31 L 8.18 3.92 0.00 1.82 1.75 1.06 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 7.52 3.96 0.00 2.05 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.87 0.00 0.00 0.00 0.00 0.00 2.08 2.25 0.00 33 H 7.14 4.20 0.00 1.65 2.26 0.00 5.88 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 V 7.12 4.25 2.12 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 0.84 0.00 0.00 1.24 0.00 0.00 35 K 8.45 4.13 0.00 1.70 1.64 0.00 1.80 0.00 0.00 1.69 0.00 0.00 3.00 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.29 1.39 7.81 36 I 7.64 3.57 1.36 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 0.57 -0.36 0.26 0.00 0.00 37 P 0.00 4.24 0.00 1.98 1.99 0.00 3.36 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.03 0.00 38 T 8.53 4.00 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 1.21 0.00 0.00 39 H 7.95 4.57 0.00 3.31 3.49 0.00 5.52 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 L 7.40 4.52 0.00 1.79 1.69 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 41 T 8.32 4.72 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 1.26 0.00 0.00 42 D 8.75 4.69 0.00 2.90 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 43 V 7.90 4.14 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 0.74 0.00 0.00 0.98 0.00 0.00 44 V 8.95 4.60 1.83 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 0.24 0.00 0.00 0.80 0.00 0.00 45 V 8.33 4.59 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 0.93 0.00 0.00 0.66 0.00 0.00 46 Y 8.29 4.58 0.00 2.99 2.90 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 47 E 9.24 4.25 0.00 1.94 1.93 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 2.34 2.24 0.00 48 Q 8.23 4.63 0.00 2.36 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.82 0.00 0.00 0.00 0.00 0.00 2.50 2.40 0.00 49 T 8.50 4.40 4.33 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 1.26 0.00 0.00 50 W 8.59 4.50 0.00 3.45 3.36 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 0.00 0.00 0.00 51 E 8.15 3.66 0.00 1.97 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 0.00 2.23 2.32 0.00 52 E 8.28 4.05 0.00 2.26 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 53 A 8.25 4.14 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.25 3.60 0.00 1.59 1.53 0.63 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 55 T 7.17 4.59 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 1.15 0.00 0.00 56 R 8.07 4.93 0.00 1.76 1.87 0.00 3.39 0.00 0.00 3.09 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.62 0.00 57 L 8.59 3.90 0.00 1.51 1.42 0.41 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 58 I 9.29 4.60 2.19 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.82 1.21 0.00 0.00 59 F 7.57 5.34 0.00 3.02 2.91 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 60 V 8.98 4.82 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.86 0.00 0.00 61 G 9.08 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 0.00 0.00 0.00 0.00 62 S 9.13 5.49 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 63 D 9.13 5.18 0.00 2.98 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 64 S 8.63 4.22 0.00 4.03 4.09 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 0.00 0.00 0.00 0.00 65 K 8.56 4.28 0.00 2.09 1.88 0.00 1.65 0.00 0.00 1.68 0.00 0.00 3.22 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.41 1.43 7.81 66 G 8.37 3.97 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 0.00 0.00 0.00 67 R 7.54 4.34 0.00 1.87 2.17 0.00 3.12 0.00 0.00 3.20 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.66 0.00 68 R 8.69 4.73 0.00 1.94 1.75 0.00 3.38 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.68 0.00 69 Q 9.41 4.70 0.00 2.05 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.83 0.00 0.00 0.00 0.00 0.00 2.51 2.56 0.00 70 Y 8.65 4.54 0.00 2.75 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 71 F 8.43 4.59 0.00 1.60 2.44 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 72 Y 8.78 5.10 0.00 2.72 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.18 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 74 K 8.89 4.03 0.00 1.77 1.95 0.00 1.93 0.00 0.00 1.84 0.00 0.00 3.17 0.00 0.00 3.44 0.00 0.00 0.00 0.00 1.58 1.64 7.81 75 M 8.12 4.39 0.00 1.93 2.12 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 76 H 7.99 4.42 0.00 3.21 3.33 0.00 5.76 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 77 V 7.68 3.69 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 0.74 0.00 0.00 0.74 0.00 0.00