NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4297 8.1476 120.3468 54.8601 33.6779 175.7771 2 S 4.0048 8.6414 116.7915 59.8921 62.3773 175.3222 3 L 3.9286 8.0411 123.1862 58.7462 40.6148 179.7621 4 E 3.2731 8.1011 120.4769 58.5210 29.2252 178.6271 5 K 3.8067 8.1312 117.2811 59.4014 32.1886 178.5254 6 A 4.1767 7.9483 120.3887 54.8697 19.0214 179.6304 7 H 4.8886 7.9418 113.4681 55.2475 28.7797 176.7279 8 T 4.6488 8.1181 116.3824 65.6042 67.7732 173.7769 9 S 4.5708 8.0780 115.4023 58.3068 62.5232 176.2048 10 V 3.3988 7.1635 118.8574 66.0149 31.5326 176.9856 11 K 3.9497 8.1019 121.9600 58.4588 32.6254 176.9247 12 K 4.4479 8.8620 125.2612 55.7378 33.3003 174.9229 13 M 3.2917 8.3962 115.7344 55.5986 29.9850 176.2172 14 T 3.5559 8.3138 105.3342 63.3543 68.0512 173.5571 15 F 4.1666 8.1180 118.6448 59.5904 38.0140 176.7060 16 G 4.4839 5.3800 116.6121 44.2268 0.0000 174.2238 17 E 3.5382 6.3977 122.3803 58.9181 29.3920 178.1329 18 N 4.3331 7.8016 114.2203 55.1188 37.7697 176.1761 19 R 4.1988 7.7614 119.7286 56.9717 30.2943 177.5655 20 D 4.4379 7.8158 118.4617 57.1446 41.1749 177.5448 21 L 3.9788 8.0597 119.1548 56.5304 41.4173 176.5656 22 E 3.7726 8.4760 118.6169 56.9491 26.7985 175.2849 23 R 4.0834 7.7411 118.2639 57.5812 30.7400 179.1592 24 V 3.7660 7.7352 117.3379 63.8556 31.2988 177.5008 25 V 3.6907 7.7433 114.0585 64.8320 31.6018 177.5239 26 T 4.1526 7.8347 116.9350 62.7058 65.6324 173.5933 27 A 4.1217 8.0819 128.0025 51.3901 19.3091 177.2112 28 P 4.0910 0.0000 0.0000 64.1509 31.7951 177.5753 29 V 3.7907 8.0811 122.0514 63.5645 31.5093 173.6868 30 S 4.3327 7.7590 112.1869 59.1972 63.0577 173.9007 31 S 4.1347 7.6923 116.8143 60.3411 62.3975 174.3495 32 G 3.9839 9.0683 110.3635 46.0684 0.0000 174.7492 33 K 4.0376 8.1766 118.7731 57.9374 32.1228 176.8838 34 I 4.4715 7.3883 118.9508 59.3225 39.0409 174.8288 35 K 4.5772 8.4898 124.6890 54.4270 34.4711 176.7847 36 R 4.4457 8.3800 122.5633 55.8157 31.2848 176.1463 37 V 4.1664 7.8563 114.3105 61.2940 35.6759 172.2480 38 N 3.7820 8.2162 122.0993 53.3302 37.1288 172.6654 39 V 4.1708 7.7408 123.2404 60.7712 34.4284 174.0211 40 N 4.6517 8.0735 118.9549 51.1343 40.2269 174.3257 41 F 5.1083 8.0759 121.7356 55.2131 41.5982 175.6728 42 D 4.5187 8.5276 123.7306 53.9779 43.1093 176.5563 43 E 3.9090 8.7661 124.0697 59.6720 29.4354 178.9273 44 E 3.9588 8.4704 119.1714 59.1905 29.2940 178.9415 45 K 3.9971 7.8703 118.1063 59.2227 32.2413 178.6203 46 H 4.2882 8.4797 118.9543 59.1731 29.7495 177.3677 47 T 3.9005 8.1081 117.6965 66.6502 68.3176 176.3089 48 R 4.0892 7.9142 119.3434 58.0671 30.1427 178.2460 49 F 4.0810 7.7193 119.6791 61.6511 39.4756 177.2497 50 K 4.0001 8.0983 117.7492 59.0334 31.5445 179.3975 51 A 3.9216 7.8174 121.0789 55.1520 18.3916 179.5765 52 A 3.9240 8.1068 119.6118 55.3878 18.3846 179.6081 53 C 3.9577 7.9983 112.8570 61.4100 29.3830 176.0100 54 A 3.9497 7.8524 122.1375 54.4659 17.9378 179.5052 55 R 4.0689 7.3127 116.1220 58.9385 30.4699 178.3770 56 K 4.2625 7.9169 115.0957 55.4334 33.0358 176.6841 57 G 3.9065 8.0707 106.8134 47.2942 0.0000 173.8930 58 T 4.6322 7.8931 113.7925 60.7512 72.1274 175.6968 59 S 4.2590 8.3592 121.0393 58.3269 65.0378 175.4448 60 I 3.5269 8.4496 124.7477 64.7806 37.4714 178.4584 61 T 4.1407 7.8395 116.0661 66.5534 68.6096 176.2599 62 D 4.3438 7.9581 119.4569 56.9102 41.2529 178.2912 63 V 3.4311 7.9119 119.3567 65.7829 31.4739 178.0890 64 V 3.7810 7.4427 116.7340 66.2699 31.5901 177.5516 65 N 4.4186 8.0417 116.5745 56.4094 38.5943 176.9737 66 Q 3.9789 7.8929 119.6195 58.9084 28.9189 178.3501 67 L 4.0501 7.9402 120.8522 58.8010 40.3625 179.5070 68 V 3.6792 8.0430 119.1485 65.9567 31.4003 177.5462 69 D 4.4067 8.1301 117.5666 57.2837 40.9907 177.9575 70 N 4.3767 8.4634 117.1164 56.2908 38.8017 177.3430 71 W 4.1104 8.5801 129.6745 60.1050 30.5930 177.3403 72 L 4.2775 8.1750 117.0184 55.6845 41.4522 177.8533 73 K 4.4359 7.5716 116.6685 56.1348 33.7072 176.8530 74 E 4.2480 8.0650 118.7557 57.8124 30.3229 176.6964 75 N 4.2607 7.4433 115.2209 55.0460 39.1200 174.5500 76 E 4.0511 7.7157 123.3258 56.3397 29.7982 175.8812 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 8.15 4.43 0.00 2.03 2.01 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.48 0.00 2 S 8.64 4.00 0.00 4.15 4.15 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 3 L 8.04 3.93 0.00 1.99 1.99 0.98 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 4 E 8.10 3.27 0.00 2.05 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 2.35 2.41 0.00 5 K 8.13 3.81 0.00 1.85 1.85 0.00 1.78 0.00 0.00 1.69 0.00 0.00 3.03 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.66 1.60 7.81 6 A 7.95 4.18 1.35 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 0.00 0.00 7 H 7.94 4.89 0.00 3.42 3.50 0.00 5.48 0.00 0.00 0.00 0.00 8.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 T 8.12 4.65 4.40 0.00 0.00 0.00 0.00 0.00 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 9 S 8.08 4.57 0.00 4.06 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 10 V 7.16 3.40 2.40 0.00 0.00 0.00 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 0.98 0.00 0.00 11 K 8.10 3.95 0.00 1.91 2.06 0.00 1.64 0.00 0.00 1.80 0.00 0.00 3.20 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.45 1.56 7.81 12 K 8.86 4.45 0.00 2.29 2.38 0.00 1.58 0.00 0.00 1.85 0.00 0.00 3.02 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.65 1.54 7.81 13 M 8.40 3.29 0.00 2.34 2.30 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.79 0.00 14 T 8.31 3.56 4.19 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 1.19 0.00 0.00 15 F 8.12 4.17 0.00 3.23 3.21 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 0.00 16 G 5.38 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 6.40 3.54 0.00 1.83 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 2.69 2.41 0.00 18 N 7.80 4.33 0.00 2.86 2.86 0.00 0.00 5.80 7.53 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 19 R 7.76 4.20 0.00 1.77 1.92 0.00 3.24 0.00 0.00 3.04 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.64 0.00 20 D 7.82 4.44 0.00 2.69 2.98 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 21 L 8.06 3.98 0.00 1.80 1.82 0.97 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 22 E 8.48 3.77 0.00 2.17 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 2.42 2.41 0.00 23 R 7.74 4.08 0.00 1.91 1.96 0.00 3.18 0.00 0.00 3.37 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 24 V 7.74 3.77 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 0.68 0.00 0.00 0.93 0.00 0.00 25 V 7.74 3.69 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 0.66 0.00 0.00 1.03 0.00 0.00 26 T 7.83 4.15 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 27 A 8.08 4.12 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 28 P 0.00 4.09 0.00 2.15 2.18 0.00 4.03 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.00 0.00 29 V 8.08 3.79 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 0.93 0.00 0.00 0.97 0.00 0.00 30 S 7.76 4.33 0.00 4.05 4.10 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 0.00 0.00 0.00 0.00 31 S 7.69 4.13 0.00 3.95 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 32 G 9.07 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 33 K 8.18 4.04 0.00 1.90 1.90 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.75 1.57 7.81 34 I 7.39 4.47 1.88 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 1.31 0.50 0.92 0.00 0.00 35 K 8.49 4.58 0.00 1.71 1.70 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.92 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.47 1.43 7.81 36 R 8.38 4.45 0.00 1.78 1.87 0.00 3.24 0.00 0.00 3.28 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.68 0.00 37 V 7.86 4.17 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 0.66 0.00 0.00 0.92 0.00 0.00 38 N 8.22 3.78 0.00 2.80 2.81 0.00 0.00 6.65 7.64 0.00 0.00 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 V 7.74 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 0.73 0.00 0.00 0.83 0.00 0.00 40 N 8.07 4.65 0.00 2.57 2.59 0.00 0.00 6.63 7.37 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 41 F 8.08 5.11 0.00 2.87 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.53 4.52 0.00 2.79 2.53 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 43 E 8.77 3.91 0.00 2.04 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 2.39 2.33 0.00 44 E 8.47 3.96 0.00 2.14 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 0.00 2.30 2.39 0.00 45 K 7.87 4.00 0.00 1.95 1.51 0.00 1.53 0.00 0.00 1.67 0.00 0.00 2.83 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.48 1.39 7.81 46 H 8.48 4.29 0.00 3.33 3.32 0.00 5.59 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 T 8.11 3.90 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 48 R 7.91 4.09 0.00 2.00 1.96 0.00 3.11 0.00 0.00 3.10 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 49 F 7.72 4.08 0.00 3.21 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 50 K 8.10 4.00 0.00 1.88 1.83 0.00 1.73 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.56 7.81 51 A 7.82 3.92 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 0.00 0.00 0.00 0.00 0.00 52 A 8.11 3.92 1.32 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 53 C 8.00 3.96 0.00 3.10 3.14 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 54 A 7.85 3.95 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.31 4.07 0.00 1.97 1.97 0.00 3.14 0.00 0.00 3.20 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.78 0.00 56 K 7.92 4.26 0.00 1.68 1.80 0.00 1.78 0.00 0.00 1.63 0.00 0.00 2.99 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.41 1.49 7.81 57 G 8.07 3.91 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 0.00 0.00 0.00 58 T 7.89 4.63 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 1.18 0.00 0.00 59 S 8.36 4.26 0.00 3.86 3.78 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 0.00 0.00 0.00 60 I 8.45 3.53 1.90 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.57 0.98 0.00 0.00 61 T 7.84 4.14 4.28 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 1.27 0.00 0.00 62 D 7.96 4.34 0.00 2.78 2.73 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 0.00 63 V 7.91 3.43 1.73 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 0.13 0.00 0.00 0.66 0.00 0.00 64 V 7.44 3.78 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 1.34 0.00 0.00 1.38 0.00 0.00 65 N 8.04 4.42 0.00 2.79 2.83 0.00 0.00 7.34 6.60 0.00 0.00 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 Q 7.89 3.98 0.00 2.36 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.54 0.00 0.00 0.00 0.00 0.00 2.38 2.46 0.00 67 L 7.94 4.05 0.00 2.00 1.99 1.10 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 68 V 8.04 3.68 2.30 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 1.17 0.00 0.00 1.12 0.00 0.00 69 D 8.13 4.41 0.00 3.11 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 70 N 8.46 4.38 0.00 3.09 2.94 0.00 0.00 6.83 7.25 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 71 W 8.58 4.11 0.00 3.49 3.28 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 72 L 8.17 4.28 0.00 2.12 1.76 1.30 0.77 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 73 K 7.57 4.44 0.00 1.77 1.80 0.00 2.02 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.36 1.40 7.81 74 E 8.07 4.25 0.00 2.18 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 2.24 2.30 0.00 75 N 7.44 4.26 0.00 2.13 1.93 0.00 0.00 6.24 6.37 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 76 E 7.72 4.05 0.00 2.02 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 2.10 2.16 0.00