NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 I 4.0638 8.0244 121.4470 60.7102 38.4688 174.9025 0 S 3.8350 8.6577 120.4962 58.0209 62.7197 171.8283 1 I 4.0622 8.1980 129.5480 61.4229 38.6530 174.6511 2 T 4.9836 8.3334 116.7840 59.8998 71.6674 174.3459 3 C 4.6317 8.7881 120.8266 55.5841 41.5758 172.5146 4 P 4.5787 0.0000 0.0000 61.3332 32.6251 173.9670 5 P 4.6443 0.0000 0.0000 62.2740 31.6382 174.9054 6 P 4.5764 0.0000 0.0000 62.2031 32.0772 175.9752 7 M 4.3694 8.3861 117.3462 54.9463 31.9922 176.0637 8 S 4.4997 8.3191 114.1864 57.8686 64.5678 173.5369 9 V 4.0876 7.8263 121.3844 60.4294 33.2275 174.6554 10 E 3.9258 8.3814 127.6701 57.8200 29.9641 176.0319 11 H 3.8685 8.8488 120.8426 56.2058 25.9659 173.5119 12 A 5.1838 7.6843 119.6534 50.4974 22.7282 174.9992 13 D 4.9649 9.1733 117.8992 53.0874 45.6968 173.6962 14 I 4.7133 8.1172 119.7251 59.0748 41.1258 173.6479 15 W 4.6069 8.5900 135.0000 55.3890 32.3727 174.6561 16 V 3.7078 7.2047 125.5591 60.7262 31.3973 175.8161 17 K 3.9729 8.6138 127.4540 58.7148 32.3527 177.5870 18 S 4.5889 8.1705 111.6575 57.0003 65.4003 172.8975 19 Y 4.5769 8.6239 123.1039 57.8665 38.4515 175.8809 20 S 4.4403 7.7383 117.0454 57.7433 63.5338 173.5690 21 L 3.6723 7.2544 124.5624 56.8151 41.9928 177.1524 22 Y 3.9599 8.1597 121.7327 58.1572 36.4473 169.6184 23 S 4.3234 7.7217 115.9077 58.7164 63.6647 172.9637 24 R 5.2401 8.5797 124.4126 54.7660 32.0452 174.9367 25 E 4.7901 9.1500 121.4830 55.1719 34.9547 174.4353 26 R 4.9921 7.9178 118.4069 55.1305 33.8621 175.2964 27 Y 4.2976 8.6740 122.1634 58.0460 39.0103 175.3454 28 I 4.6482 8.8691 123.3070 59.3724 40.4169 174.7081 29 C 4.8199 9.0176 124.3310 57.2405 42.2414 173.4827 30 N 4.7770 9.6513 120.6413 52.5631 39.7986 174.5683 31 S 4.1908 8.7024 114.5763 60.4867 62.7231 174.9956 32 G 3.8148 9.0731 114.3201 45.1637 0.0000 172.4914 33 F 5.1811 8.0293 117.3164 55.4619 42.2510 174.8628 34 K 4.7839 9.2013 120.3995 54.0564 36.1998 175.6790 35 R 4.3228 8.7020 123.2518 56.6052 30.7475 176.1578 36 K 4.2071 9.2130 128.7102 56.2239 33.4287 176.0677 37 A 4.2732 8.5235 130.3078 53.5687 18.9212 177.6456 38 G 4.0555 9.1545 110.9859 45.0387 0.0000 173.5239 39 T 4.6140 7.2996 108.6685 59.7289 71.1516 173.4856 40 S 4.9119 8.7960 118.4938 56.6728 64.9593 174.5098 41 S 4.5871 8.8477 120.3378 59.2629 64.2701 173.5831 42 L 4.6673 7.6830 124.1725 55.6370 42.5659 175.9062 43 T 5.0107 9.0474 119.5712 60.5724 71.4483 172.1947 44 E 5.4738 9.3197 124.5606 54.7245 34.5955 173.8900 45 C 4.0025 8.7526 123.9141 56.2479 45.6953 172.8869 46 V 4.8838 8.5122 118.8812 59.5733 36.3243 174.2194 47 L 4.7265 8.3323 121.6100 53.5537 41.6202 176.4131 48 N 4.5231 9.2779 123.1107 52.9434 38.6513 175.4516 49 K 3.7578 8.6061 126.7111 57.7451 32.8613 177.6161 50 A 4.1750 7.4915 119.8904 55.5093 18.9775 177.6494 51 T 4.6227 8.0365 114.6715 63.1285 69.5287 174.9969 52 N 4.9803 8.6069 124.6806 54.2033 40.1357 174.4321 53 V 4.4361 7.7478 115.6238 60.5702 33.8930 174.2449 54 A 5.1772 8.4252 128.8900 51.1847 21.0554 175.5232 55 H 4.8468 8.5012 113.9669 54.0711 32.4561 172.7361 56 W 4.9944 8.7850 119.7980 56.4265 29.8736 176.6003 57 T 4.3347 8.8083 114.5720 61.7208 69.3920 174.4888 58 T 4.0804 8.4912 120.8792 62.8635 68.9646 173.1156 59 P 4.6244 0.0000 0.0000 62.4027 32.3381 176.2129 60 S 4.4315 8.4848 112.5420 58.9253 63.8964 173.8705 61 L 3.7883 7.3676 122.5834 55.0754 42.3630 176.0721 62 K 4.5625 8.7491 126.6406 54.7999 35.2461 174.8906 63 C 5.3872 8.8863 125.1673 55.6204 37.7382 173.0410 64 I 4.9066 8.6285 117.4156 58.4969 40.6681 175.1024 65 R 3.7137 8.7970 121.4384 56.7137 30.7684 175.7164 66 D 4.2627 8.7495 123.4375 54.0303 41.2894 175.3382 67 P 4.1107 0.0000 0.0000 65.3547 31.0546 178.3017 68 A 3.9784 7.9661 119.2002 54.9896 18.5690 179.4700 69 L 3.9984 8.0289 117.4081 58.0047 41.6481 179.4305 70 V 3.5288 7.7429 116.1733 66.7277 31.2322 177.3224 71 H 4.4563 7.5141 113.7462 57.9434 28.8064 175.9732 72 Q 4.1206 7.2704 116.9473 56.6013 29.3569 176.1204 73 R 4.1712 8.4359 117.1301 56.6914 30.7497 175.4343 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 I 8.02 4.06 1.85 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.05 0.89 0.00 0.00 0 S 8.66 3.83 0.00 3.88 3.75 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 1 I 8.20 4.06 1.71 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.61 0.80 0.00 0.00 2 T 8.33 4.98 4.36 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 1.18 0.00 0.00 3 C 8.79 4.63 0.00 2.39 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.58 0.00 2.29 2.15 0.00 3.78 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.07 0.00 5 P 0.00 4.64 0.00 2.13 2.10 0.00 3.75 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.08 0.00 6 P 0.00 4.58 0.00 1.92 0.93 0.00 3.67 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.95 0.00 7 M 8.39 4.37 0.00 2.20 2.14 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.61 0.00 8 S 8.32 4.50 0.00 4.00 3.92 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 0.00 0.00 0.00 0.00 9 V 7.83 4.09 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 -0.08 0.00 0.00 10 E 8.38 3.93 0.00 1.78 1.56 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 1.66 2.10 0.00 11 H 8.85 3.87 0.00 2.69 1.69 0.00 5.61 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 12 A 7.68 5.18 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 13 D 9.17 4.96 0.00 2.73 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.12 4.71 0.93 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.53 0.59 0.00 0.00 15 W 8.59 4.61 0.00 3.27 2.88 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 0.00 0.00 0.00 16 V 7.20 3.71 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 -0.07 0.00 0.00 0.08 0.00 0.00 17 K 8.61 3.97 0.00 1.86 1.84 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.57 1.42 7.81 18 S 8.17 4.59 0.00 3.75 3.66 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 0.00 0.00 0.00 19 Y 8.62 4.58 0.00 3.10 3.11 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 0.00 0.00 0.00 20 S 7.74 4.44 0.00 3.89 3.72 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 21 L 7.25 3.67 0.00 1.51 1.10 0.42 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.16 3.96 0.00 3.21 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.72 4.32 0.00 3.93 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 0.00 24 R 8.58 5.24 0.00 1.75 1.88 0.00 3.25 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.66 0.00 25 E 9.15 4.79 0.00 1.46 1.40 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 2.33 1.93 0.00 26 R 7.92 4.99 0.00 1.61 1.79 0.00 3.22 0.00 0.00 3.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.67 0.00 27 Y 8.67 4.30 0.00 2.88 2.89 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 28 I 8.87 4.65 1.91 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 1.26 0.83 0.95 0.00 0.00 29 C 9.02 4.82 0.00 2.95 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 30 N 9.65 4.78 0.00 2.80 2.86 0.00 0.00 6.65 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 31 S 8.70 4.19 0.00 3.85 3.85 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 32 G 9.07 3.81 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 0.00 0.00 0.00 33 F 8.03 5.18 0.00 3.11 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 34 K 9.20 4.78 0.00 1.60 1.68 0.00 1.70 0.00 0.00 1.59 0.00 0.00 2.82 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.34 1.48 7.81 35 R 8.70 4.32 0.00 1.86 1.89 0.00 3.47 0.00 0.00 3.18 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 36 K 9.21 4.21 0.00 1.96 1.71 0.00 1.71 0.00 0.00 1.66 0.00 0.00 2.86 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.45 1.42 7.81 37 A 8.52 4.27 1.26 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 0.00 0.00 38 G 9.15 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 0.00 0.00 0.00 0.00 39 T 7.30 4.61 4.34 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 0.00 0.00 0.00 1.22 0.00 0.00 40 S 8.80 4.91 0.00 3.88 3.74 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.85 4.59 0.00 4.27 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 0.00 42 L 7.68 4.67 0.00 1.66 1.67 1.01 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 43 T 9.05 5.01 4.53 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 0.98 0.00 0.00 44 E 9.32 5.47 0.00 1.98 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 0.00 2.31 2.34 0.00 45 C 8.75 4.00 0.00 1.47 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 46 V 8.51 4.88 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 0.70 0.00 0.00 0.79 0.00 0.00 47 L 8.33 4.73 0.00 1.55 1.59 0.91 0.93 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 48 N 9.28 4.52 0.00 2.71 2.85 0.00 0.00 6.59 6.79 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 49 K 8.61 3.76 0.00 1.75 1.82 0.00 1.74 0.00 0.00 1.73 0.00 0.00 3.10 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.50 7.81 50 A 7.49 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 51 T 8.04 4.62 4.34 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 0.00 0.00 0.00 1.20 0.00 0.00 52 N 8.61 4.98 0.00 2.60 2.69 0.00 0.00 6.60 7.71 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 53 V 7.75 4.44 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 0.82 0.00 0.00 0.91 0.00 0.00 54 A 8.43 5.18 1.01 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 55 H 8.50 4.85 0.00 3.21 3.35 0.00 5.26 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 W 8.78 4.99 0.00 3.31 3.25 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 57 T 8.81 4.33 4.34 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 0.00 0.00 0.00 1.32 0.00 0.00 58 T 8.49 4.08 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 1.19 0.00 0.00 59 P 0.00 4.62 0.00 2.28 2.35 0.00 3.64 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.97 0.00 60 S 8.48 4.43 0.00 3.90 4.03 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 0.00 0.00 0.00 61 L 7.37 3.79 0.00 1.83 1.55 0.94 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 62 K 8.75 4.56 0.00 1.86 1.60 0.00 1.63 0.00 0.00 1.81 0.00 0.00 3.02 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.39 1.51 7.81 63 C 8.89 5.39 0.00 2.83 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 64 I 8.63 4.91 1.92 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 1.40 0.98 0.96 0.00 0.00 65 R 8.80 3.71 0.00 1.64 1.80 0.00 3.02 0.00 0.00 2.45 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.47 0.00 66 D 8.75 4.26 0.00 2.62 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.11 0.00 2.13 2.04 0.00 3.62 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.13 0.00 68 A 7.97 3.98 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 69 L 8.03 4.00 0.00 1.67 1.63 0.78 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 70 V 7.74 3.53 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 0.86 0.00 0.00 0.87 0.00 0.00 71 H 7.51 4.46 0.00 3.19 3.31 0.00 5.71 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 72 Q 7.27 4.12 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 5.64 0.00 0.00 0.00 0.00 0.00 2.33 2.49 0.00 73 R 8.44 4.17 0.00 1.95 2.04 0.00 3.25 0.00 0.00 3.25 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.59 0.00