NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 R 4.4915 8.2393 119.0750 56.6665 32.6802 174.7081 4 T 4.1481 8.0149 105.5314 62.0386 67.3698 176.2455 5 R 4.1522 9.3520 122.7528 55.5147 32.0978 174.3672 6 T 3.6330 8.3920 122.4551 63.4670 68.8856 174.4325 7 A 4.3731 7.8426 127.6723 50.0123 19.7187 175.5079 8 Y 4.4722 7.8918 119.5920 59.0189 38.7992 177.6620 9 T 4.3497 9.5618 118.0100 61.8915 71.3653 176.8162 10 R 4.0098 8.5095 122.6119 61.2744 29.2770 179.4335 11 A 4.1916 7.8973 119.5093 55.5829 18.5316 179.5863 12 Q 3.8847 7.9815 116.3275 58.9785 28.7333 179.0972 13 L 3.6802 7.9712 120.0251 57.5280 41.7815 179.1759 14 L 3.9517 7.6585 118.5226 58.1339 41.5844 179.6727 15 E 3.9172 7.8689 117.7324 59.3010 29.4286 179.3841 16 L 3.5858 7.4720 118.9768 57.6781 41.4344 179.4654 17 E 4.2244 8.3824 118.8757 59.3030 28.9576 179.6185 18 K 4.0382 8.0029 118.3855 59.5338 32.1570 179.0704 19 E 4.1396 8.4723 119.5666 59.0766 29.2790 178.6996 20 F 5.2398 8.1268 121.7137 60.9639 39.5835 176.9080 21 L 3.9597 8.0239 117.5518 57.2218 41.4572 178.4892 22 F 4.6095 7.8279 118.3756 58.2123 40.0637 175.4950 23 N 4.6298 7.6284 115.9773 52.4018 42.6876 175.2972 24 K 3.6099 8.5349 122.9052 57.4593 32.9287 176.7014 25 Y 4.5434 7.8064 115.3881 55.8537 40.2839 174.5241 26 I 4.1747 7.8176 124.5134 59.3030 39.6792 175.8654 27 S 4.4744 8.2067 122.0862 57.7114 65.4972 175.1945 28 R 3.8482 8.4914 122.5042 59.2162 29.7371 177.0627 29 P 4.2361 0.0000 0.0000 65.5690 31.3342 178.5408 30 R 3.9472 7.6029 117.2457 59.0612 29.9306 178.5287 31 R 3.8063 8.0502 118.9054 59.4270 30.0491 178.7564 32 V 3.6561 7.9236 118.1081 65.8710 31.4934 177.6054 33 E 3.9245 8.2617 119.2571 59.0795 29.3828 178.5626 34 L 3.9812 8.2855 120.4880 57.6351 42.1527 178.6083 35 A 3.9747 8.4158 121.2957 55.1379 18.1350 179.7458 36 V 3.4975 7.8402 115.6114 66.3618 31.7263 177.4769 37 M 4.1398 7.7383 116.4101 58.4449 32.2389 177.4427 38 L 4.2933 8.1299 116.1438 53.4354 43.6718 175.5271 39 N 4.1595 8.1565 117.3159 53.9773 36.8585 171.8648 40 L 4.8564 7.2581 118.5390 52.5125 46.7582 176.7875 41 T 4.4087 7.9381 116.2205 62.6965 70.9599 176.0801 42 E 4.1013 8.7227 124.0468 60.0101 29.3467 180.6211 43 R 3.9961 7.9470 120.4943 61.7976 29.5234 181.8816 44 H 4.5840 8.3296 116.9333 59.0738 28.8860 177.8903 45 I 3.9489 7.7656 121.5799 64.2565 36.9414 178.4546 46 K 4.1566 8.5582 120.8410 59.4474 31.9199 179.0870 47 I 3.8622 8.2645 120.4998 64.0355 37.0976 177.9424 48 W 4.0321 8.7595 129.6601 60.6940 30.3513 178.0504 49 F 3.7965 8.6342 117.4195 60.3004 38.4195 177.8281 50 Q 3.9937 8.0890 117.4281 59.1325 28.5732 178.5618 51 N 4.2732 8.2457 117.6711 56.0091 38.5450 177.5573 52 R 3.0952 7.4749 120.6417 58.9626 29.8300 178.8931 53 R 4.0765 7.9101 118.0569 59.5681 29.9063 178.8633 54 M 4.1151 7.8218 118.0249 58.3079 31.7598 178.7565 55 K 3.9373 8.0937 119.7845 58.9053 32.0830 178.7902 56 W 4.2418 7.9071 128.5459 60.0981 30.7553 177.9055 57 K 4.0012 8.2134 118.1888 59.6462 32.2456 178.9973 58 K 4.1743 7.8035 120.7725 58.9913 32.0977 179.2747 59 E 4.1802 7.6733 120.9756 61.4804 29.6469 182.4462 60 E 4.3685 7.5160 118.6560 56.1531 30.6780 176.7956 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 3 R 8.24 4.49 0.00 1.85 1.84 0.00 3.21 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.20 0.00 4 T 8.01 4.15 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 1.21 0.00 0.00 5 R 9.35 4.15 0.00 1.70 1.79 0.00 3.23 0.00 0.00 3.19 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.54 0.00 6 T 8.39 3.63 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 7 A 7.84 4.37 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 8 Y 7.89 4.47 0.00 3.04 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 9.56 4.35 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 1.23 0.00 0.00 10 R 8.51 4.01 0.00 1.84 1.99 0.00 3.25 0.00 0.00 3.34 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.27 0.00 11 A 7.90 4.19 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 12 Q 7.98 3.88 0.00 2.34 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.76 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 13 L 7.97 3.68 0.00 1.68 1.69 0.99 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 14 L 7.66 3.95 0.00 1.86 1.71 0.91 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 15 E 7.87 3.92 0.00 1.98 1.89 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 2.27 2.44 0.00 16 L 7.47 3.59 0.00 0.48 0.13 -0.24 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 17 E 8.38 4.22 0.00 1.97 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 2.56 2.57 0.00 18 K 8.00 4.04 0.00 1.97 1.87 0.00 1.64 0.00 0.00 1.56 0.00 0.00 2.89 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.47 1.68 7.81 19 E 8.47 4.14 0.00 2.19 2.35 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 2.52 2.70 0.00 20 F 8.13 5.24 0.00 3.24 3.35 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 0.00 21 L 8.02 3.96 0.00 1.89 1.77 1.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 22 F 7.83 4.61 0.00 3.02 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 23 N 7.63 4.63 0.00 3.09 2.79 0.00 0.00 6.80 7.39 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 24 K 8.53 3.61 0.00 1.56 1.38 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.83 0.81 7.81 25 Y 7.81 4.54 0.00 2.88 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 26 I 7.82 4.17 0.64 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.61 0.53 0.00 0.00 27 S 8.21 4.47 0.00 4.08 3.96 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 28 R 8.49 3.85 0.00 1.89 1.97 0.00 3.18 0.00 0.00 3.34 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.73 0.00 29 P 0.00 4.24 0.00 2.19 2.08 0.00 3.58 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 2.11 2.13 0.00 30 R 7.60 3.95 0.00 1.93 2.04 0.00 3.14 0.00 0.00 3.11 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.61 0.00 31 R 8.05 3.81 0.00 1.98 2.02 0.00 3.16 0.00 0.00 3.05 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 32 V 7.92 3.66 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 1.01 0.00 0.00 1.07 0.00 0.00 33 E 8.26 3.92 0.00 2.16 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 0.00 2.29 2.30 0.00 34 L 8.29 3.98 0.00 1.99 1.77 0.89 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 35 A 8.42 3.97 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 36 V 7.84 3.50 2.16 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 0.82 0.00 0.00 0.97 0.00 0.00 37 M 7.74 4.14 0.00 2.11 2.08 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 2.59 2.56 0.00 38 L 8.13 4.29 0.00 1.61 1.68 0.79 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 39 N 8.16 4.16 0.00 2.83 2.85 0.00 0.00 6.90 7.34 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 40 L 7.26 4.86 0.00 1.68 1.67 0.97 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 41 T 7.94 4.41 4.06 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 1.22 0.00 0.00 42 E 8.72 4.10 0.00 2.03 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 2.41 2.38 0.00 43 R 7.95 4.00 0.00 1.81 1.94 0.00 3.26 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.29 0.00 44 H 8.33 4.58 0.00 3.48 3.66 0.00 5.60 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 I 7.77 3.95 1.96 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 1.42 1.35 1.08 0.00 0.00 46 K 8.56 4.16 0.00 1.94 2.12 0.00 1.69 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.53 1.55 7.81 47 I 8.26 3.86 2.16 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.81 0.99 0.00 0.00 48 W 8.76 4.03 0.00 3.39 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 49 F 8.63 3.80 0.00 3.36 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 50 Q 8.09 3.99 0.00 2.29 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.82 0.00 0.00 0.00 0.00 0.00 2.45 2.66 0.00 51 N 8.25 4.27 0.00 2.42 2.62 0.00 0.00 6.69 7.96 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 52 R 7.47 3.10 0.00 0.67 0.70 0.00 2.23 0.00 0.00 2.25 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 53 R 7.91 4.08 0.00 1.85 2.00 0.00 2.91 0.00 0.00 2.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.81 0.00 54 M 7.82 4.12 0.00 2.02 2.06 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 2.61 2.83 0.00 55 K 8.09 3.94 0.00 1.69 1.79 0.00 1.45 0.00 0.00 1.47 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.39 1.37 7.81 56 W 7.91 4.24 0.00 3.57 3.55 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.21 4.00 0.00 2.00 2.07 0.00 1.69 0.00 0.00 1.77 0.00 0.00 3.04 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.61 1.49 7.81 58 K 7.80 4.17 0.00 1.70 1.87 0.00 1.68 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.45 1.56 7.81 59 E 7.67 4.18 0.00 2.02 1.87 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 2.26 2.20 0.00 60 E 7.52 4.37 0.00 1.93 1.66 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 0.00 2.13 1.87 0.00