NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.2959 8.3301 115.2896 58.3086 63.4299 172.3279 2 A 4.5503 7.4440 123.1850 49.2130 21.8500 175.3109 3 K 3.7978 9.3249 119.3936 56.7214 33.4481 175.3354 4 E 3.8431 8.8564 121.1454 56.7751 29.8352 177.1944 5 L 3.9991 8.5179 122.9747 55.1669 42.5463 178.2036 6 R 4.3841 8.0672 119.2120 55.4911 32.6510 176.3572 7 C 4.1560 8.8492 116.5319 59.5880 38.9206 174.4775 8 Q 4.2036 7.9752 123.4545 56.6841 30.3829 175.0140 9 C 4.8889 7.5283 113.4169 55.0707 44.8106 173.9417 10 I 4.3808 8.4881 117.9148 59.5461 39.1169 175.3181 11 K 5.2094 7.7037 119.8355 54.1809 35.0443 174.9118 12 T 4.6432 8.2358 109.1842 61.8785 69.2382 172.4549 13 Y 4.8964 8.8596 117.8740 59.8007 37.6340 175.9112 14 S 4.2722 5.8100 116.8104 57.7776 67.6332 175.9902 15 K 4.5723 5.6600 116.7439 53.6809 35.9678 173.6473 16 P 4.9776 0.0000 0.0000 62.3292 32.5717 174.9703 17 F 4.5398 7.5335 113.3799 56.8077 39.5550 172.7228 18 H 4.1893 8.3937 118.2421 54.7241 28.4760 174.7814 19 P 4.4968 0.0000 0.0000 64.1478 31.6755 178.6379 20 K 4.0378 8.1993 119.1102 59.7388 32.2242 177.6914 21 F 4.6976 8.3952 111.8624 56.8373 37.7302 174.6555 22 I 3.8743 7.5065 115.4406 61.0015 38.0261 175.7720 23 K 4.0546 8.2905 127.2111 58.4299 33.0568 176.6553 24 E 4.5073 7.8921 119.2923 54.3745 32.9965 175.0437 25 L 4.7247 8.6724 128.0649 53.9358 42.4350 175.2950 26 R 4.6473 8.4356 127.2901 54.7514 32.6147 175.2465 27 V 4.6326 8.1030 123.8294 61.0825 34.2895 175.9987 28 I 4.0473 8.4260 123.2461 59.6492 36.0239 175.5681 29 E 4.5206 7.6926 135.0000 56.2007 27.8383 173.7098 30 S 4.4536 7.7947 115.8967 57.3135 64.7242 176.2942 31 G 3.9519 8.7425 108.5985 44.6954 0.0000 171.4153 32 P 4.5522 0.0000 0.0000 61.5984 32.0548 173.1011 33 H 4.6964 7.3969 123.5181 54.3944 36.0416 173.6201 34 C 5.0937 8.5128 128.7733 56.2857 46.7302 174.1373 35 A 3.8673 7.9672 121.8131 52.8807 18.0931 176.1981 36 N 4.9778 7.7493 109.1638 50.7392 41.7572 175.0968 37 T 4.8917 7.8965 116.2178 62.7901 70.5232 171.9504 38 E 5.0306 7.5879 120.9347 55.4684 33.5247 174.9277 39 I 4.6847 7.7020 121.4249 61.7633 39.2510 174.8062 40 I 4.6225 8.4784 123.2485 61.1892 42.4184 173.6788 41 V 4.7357 8.3184 122.0712 61.1765 35.1396 172.7130 42 K 4.7238 8.7042 119.9411 54.6196 31.6179 174.5760 43 L 3.5429 8.6581 120.7019 54.4804 42.6064 177.8238 44 S 3.6879 6.4417 112.7403 56.2347 68.7260 174.3141 45 D 4.9207 8.5371 111.2225 53.8378 41.0701 176.8781 46 G 4.0559 8.0148 106.9395 46.6257 0.0000 173.8177 47 R 4.2963 7.4122 118.6319 53.7585 33.3062 174.7153 48 E 4.1893 8.0372 121.0590 56.1449 32.4126 173.6083 49 L 4.3241 8.2363 131.5128 55.2759 48.1448 170.3092 50 C 4.9841 8.6976 111.6206 55.8855 39.7550 172.3313 51 L 4.5810 8.3474 118.2060 55.4722 44.8343 176.0333 52 D 4.9788 8.5179 127.3501 52.8913 42.4064 174.9145 53 P 4.6370 0.0000 0.0000 63.4319 30.0918 176.2773 54 A 3.8487 7.9233 129.4048 53.5050 16.2810 177.3656 55 S 4.5909 7.5726 115.8691 57.8111 63.1143 172.8489 56 P 4.2854 0.0000 0.0000 63.6674 31.3798 177.5711 57 I 3.6816 7.2192 121.0854 65.1029 37.1495 178.3610 58 V 3.6571 7.7498 118.8238 64.5467 31.2902 177.9369 59 K 4.0550 8.1305 120.1998 58.8715 32.1238 178.7382 60 K 4.1224 8.1291 118.8243 58.8815 31.8064 179.2228 61 I 3.8463 7.5332 119.2709 64.0671 37.4088 177.7188 62 I 4.0163 7.6626 120.1406 63.8468 37.0904 178.1573 63 E 4.0421 8.2183 119.6102 59.1179 29.2080 179.3325 64 K 4.1010 8.0134 117.9586 59.2040 31.7326 179.0243 65 M 4.0391 7.6145 118.5158 58.2359 32.1706 177.9975 66 L 4.1027 7.8928 118.2518 58.4061 41.9622 179.3849 67 N 4.2879 8.1935 115.8832 56.5061 38.1936 177.4197 68 S 4.1487 7.9577 113.9747 61.0343 62.5619 175.1073 69 D 4.5114 8.0346 119.3946 55.5228 41.6418 176.0128 70 K 4.3776 7.5674 118.9593 57.1334 31.9650 177.3572 71 S 4.6638 7.9346 112.3768 58.3693 63.9919 174.6820 72 N 4.6011 7.9068 123.3170 53.3399 38.8701 174.1856 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 S 8.33 4.30 0.00 3.84 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 2 A 7.44 4.55 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 3 K 9.32 3.80 0.00 1.75 1.80 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.46 1.50 7.81 4 E 8.86 3.84 0.00 1.95 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 0.00 2.33 2.32 0.00 5 L 8.52 4.00 0.00 1.63 1.64 0.92 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 6 R 8.07 4.38 0.00 1.80 1.91 0.00 3.23 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 7 C 8.85 4.16 0.00 2.97 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 8 Q 7.98 4.20 0.00 2.02 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.74 0.00 0.00 0.00 0.00 0.00 2.31 2.40 0.00 9 C 7.53 4.89 0.00 3.02 3.02 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 0.00 0.00 0.00 10 I 8.49 4.38 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 1.09 0.99 0.00 0.00 11 K 7.70 5.21 0.00 1.86 1.92 0.00 1.62 0.00 0.00 1.75 0.00 0.00 2.94 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.31 7.81 12 T 8.24 4.64 4.66 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 1.29 0.00 0.00 13 Y 8.86 4.90 0.00 3.16 3.32 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 14 S 5.81 4.27 0.00 3.56 3.24 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 0.00 15 K 5.66 4.57 0.00 1.90 1.68 0.00 1.80 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.10 1.43 7.81 16 P 0.00 4.98 0.00 2.22 2.08 0.00 3.89 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.97 0.00 17 F 7.53 4.54 0.00 3.15 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 18 H 8.39 4.19 0.00 3.23 3.34 0.00 5.81 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 19 P 0.00 4.50 0.00 2.16 2.02 0.00 3.56 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.78 0.00 20 K 8.20 4.04 0.00 1.87 2.02 0.00 1.79 0.00 0.00 1.80 0.00 0.00 3.04 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.49 1.48 7.81 21 F 8.40 4.70 0.00 3.35 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 I 7.51 3.87 1.89 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.60 1.24 0.00 0.00 23 K 8.29 4.05 0.00 1.62 1.72 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.81 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.38 1.34 7.81 24 E 7.89 4.51 0.00 1.89 1.77 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 2.25 2.30 0.00 25 L 8.67 4.72 0.00 1.66 1.62 1.03 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 26 R 8.44 4.65 0.00 1.90 1.77 0.00 3.10 0.00 0.00 3.11 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.57 0.00 27 V 8.10 4.63 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 1.08 0.00 0.00 0.95 0.00 0.00 28 I 8.43 4.05 1.85 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 1.14 0.72 0.98 0.00 0.00 29 E 7.69 4.52 0.00 2.00 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 2.22 2.29 0.00 30 S 7.79 4.45 0.00 3.90 4.05 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 31 G 8.74 3.95 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 0.00 0.00 0.00 32 P 0.00 4.55 0.00 2.10 2.01 0.00 3.67 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.87 0.00 33 H 7.40 4.70 0.00 3.21 3.22 0.00 5.79 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 C 8.51 5.09 0.00 2.94 3.10 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 35 A 7.97 3.87 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 36 N 7.75 4.98 0.00 2.62 2.72 0.00 0.00 6.30 7.04 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 37 T 7.90 4.89 4.32 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 1.24 0.00 0.00 38 E 7.59 5.03 0.00 1.98 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.37 0.00 39 I 7.70 4.68 2.00 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 1.24 0.53 0.94 0.00 0.00 40 I 8.48 4.62 2.04 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.22 1.02 0.00 0.00 41 V 8.32 4.74 2.25 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 1.07 0.00 0.00 1.10 0.00 0.00 42 K 8.70 4.72 0.00 1.79 1.64 0.00 1.74 0.00 0.00 1.67 0.00 0.00 2.84 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.41 1.34 7.81 43 L 8.66 3.54 0.00 1.47 1.62 -0.27 -2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 44 S 6.44 3.69 0.00 2.93 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 45 D 8.54 4.92 0.00 2.67 2.64 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 0.00 0.00 0.00 0.00 46 G 8.01 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 47 R 7.41 4.30 0.00 0.87 0.66 0.00 2.74 0.00 0.00 3.41 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.45 0.00 48 E 8.04 4.19 0.00 1.73 1.74 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 2.18 2.17 0.00 49 L 8.24 4.32 0.00 1.98 1.67 1.02 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 50 C 8.70 4.98 0.00 3.09 3.29 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.35 4.58 0.00 1.73 1.62 1.25 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 52 D 8.52 4.98 0.00 2.81 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 53 P 0.00 4.64 0.00 2.23 2.19 0.00 3.91 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.95 0.00 54 A 7.92 3.85 1.30 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 0.00 0.00 0.00 0.00 0.00 0.00 55 S 7.57 4.59 0.00 3.94 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 56 P 0.00 4.29 0.00 2.28 2.33 0.00 3.72 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.04 0.00 57 I 7.22 3.68 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.84 0.91 0.00 0.00 58 V 7.75 3.66 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 0.97 0.00 0.00 0.99 0.00 0.00 59 K 8.13 4.06 0.00 1.86 1.99 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.43 1.48 7.81 60 K 8.13 4.12 0.00 2.01 1.83 0.00 1.71 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.66 7.81 61 I 7.53 3.85 2.02 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.34 0.95 0.00 0.00 62 I 7.66 4.02 1.87 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 1.80 1.66 0.90 0.00 0.00 63 E 8.22 4.04 0.00 2.15 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 2.27 2.59 0.00 64 K 8.01 4.10 0.00 1.99 1.86 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.61 7.81 65 M 7.61 4.04 0.00 1.96 2.32 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 2.63 2.58 0.00 66 L 7.89 4.10 0.00 1.83 1.73 1.03 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 67 N 8.19 4.29 0.00 2.74 2.88 0.00 0.00 6.78 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 68 S 7.96 4.15 0.00 4.01 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 69 D 8.03 4.51 0.00 2.69 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 70 K 7.57 4.38 0.00 1.85 1.79 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.51 7.81 71 S 7.93 4.66 0.00 3.84 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 72 N 7.91 4.60 0.00 2.64 2.67 0.00 0.00 6.85 7.56 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