NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5165 8.3049 120.3265 55.2430 33.4330 174.4181 2 K 4.5162 8.2209 118.8625 53.8849 36.2205 174.1841 3 I 4.5812 7.8800 121.3272 58.8382 41.5681 175.4152 4 S 4.1429 8.9332 122.1887 60.9667 63.0962 174.5536 5 G 3.8287 8.1553 109.4178 45.9290 0.0000 173.2171 6 R 3.9598 8.6100 124.8650 58.1412 30.6806 176.2928 7 N 4.7410 8.1406 116.2349 51.9133 39.7049 174.4418 8 K 4.8258 8.5581 123.9046 54.4530 34.4946 175.9322 9 L 4.3590 8.6734 125.7823 52.5125 44.3445 175.9851 10 E 4.7293 9.0984 124.5527 56.3501 29.9680 176.0099 11 A 5.1323 9.2947 126.3588 50.5478 23.8546 174.0415 12 T 5.0581 8.5584 114.4806 61.6610 71.8845 174.5275 13 V 4.0555 8.8387 126.8559 63.2786 32.0811 176.3126 14 K 4.3664 9.2465 127.1717 57.7144 34.0276 176.3092 15 E 4.7748 7.8055 118.2636 54.8949 33.4249 174.0648 16 I 4.9524 8.2469 124.7967 59.6635 40.6625 174.8003 17 V 4.2196 8.8027 128.2785 61.2333 33.1258 174.4626 18 K 4.6014 8.7174 128.3139 55.2723 33.1720 176.7337 19 G 4.2206 8.5367 117.1208 44.6295 0.0000 172.8373 20 T 4.1223 8.4640 114.8048 65.5883 69.3050 175.2783 21 V 4.2569 7.8973 118.7996 64.1674 34.3037 175.5341 22 M 5.1257 7.9784 118.1960 53.7370 35.1537 174.7712 23 A 5.1307 9.0856 121.6081 50.1807 23.0501 174.8903 24 K 4.8241 9.0732 123.4559 55.0856 34.2649 175.1658 25 I 4.7204 8.9283 129.0390 59.7442 39.5030 174.5881 26 V 4.6535 8.7352 128.5397 61.7445 33.2310 174.7112 27 M 5.3122 9.1462 126.5454 53.6559 36.9605 173.4180 28 D 5.2600 9.2404 120.5277 52.9384 43.8075 174.5191 29 Y 4.9590 9.1337 126.9573 55.4788 40.9384 175.1306 30 K 3.7176 9.5581 128.6263 57.0165 29.8612 176.6626 31 G 3.9517 8.4063 106.7379 45.3222 0.0000 174.0925 32 T 4.5303 7.8445 117.5376 61.6109 70.1958 173.3172 33 E 4.7176 8.6860 127.2890 56.0419 30.5062 175.5428 34 L 4.9301 9.1657 126.4423 52.9985 45.4247 175.6487 35 V 4.8275 8.2657 120.1458 61.3098 34.3106 174.2377 36 A 4.8662 9.1098 129.3872 49.9645 22.2142 174.6945 37 A 5.1963 8.6432 122.9473 50.3181 21.0224 175.3851 38 I 4.7909 8.4500 115.3128 59.5594 41.4318 175.0989 39 T 4.6165 8.2874 111.6026 60.8879 69.8260 175.8108 40 I 3.8104 8.3217 117.0072 63.9576 37.3676 178.1596 41 D 4.3562 8.1185 120.6586 57.6146 40.5930 178.7636 42 S 4.1066 7.8700 115.6010 61.4622 62.8150 176.7979 43 V 3.5629 7.4475 119.8959 65.9454 31.0912 178.0531 44 A 3.9674 7.9957 120.4340 55.1396 18.0558 179.1065 45 D 4.2396 8.1251 116.0480 57.4525 41.3318 177.4156 46 L 4.1185 8.1767 116.5251 54.8601 42.2904 175.9466 47 D 4.3756 7.5292 117.5603 54.9635 39.9526 173.8966 48 L 4.3882 7.8512 117.9707 54.9804 42.7384 177.8186 49 V 4.5529 8.8048 115.4057 58.6705 35.8285 173.0747 50 P 4.5572 0.0000 0.0000 64.4131 31.5453 176.6522 51 G 4.0928 8.9643 111.4607 45.3458 0.0000 173.9071 52 D 4.5183 8.0369 120.4588 54.3878 42.0072 175.7648 53 K 4.7343 8.5711 122.5034 56.0590 33.1902 176.4321 54 V 4.6097 9.0273 117.7400 60.1145 36.9530 174.1199 55 T 4.9948 8.3406 117.0374 61.8271 70.7201 174.2060 56 A 4.2367 9.0219 130.0313 51.4136 19.8002 175.6564 57 L 5.1530 8.4604 124.2420 53.1530 44.8968 175.7092 58 V 4.4367 8.6470 125.3676 60.6509 34.9449 174.7355 59 K 4.2481 8.7291 128.6352 56.0141 33.1096 177.2404 60 A 3.9854 8.7473 128.5199 55.5811 18.4117 179.5225 61 T 4.0906 7.8623 103.6831 63.5624 69.0793 174.7199 62 E 4.4420 8.1328 121.1308 56.0998 29.7594 174.8279 63 M 4.4811 7.6873 119.3829 53.7614 33.4084 175.4787 64 E 4.4870 8.5333 125.5507 55.1798 31.3380 175.4975 65 V 4.4119 8.0750 119.2610 61.0133 33.9341 174.6154 66 L 4.8204 8.4200 126.2634 52.9069 44.2247 176.3119 67 K 4.1269 8.3416 122.2733 56.7851 32.3475 175.6228 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 4.52 0.00 2.02 2.07 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 2.50 2.51 0.00 2 K 8.22 4.52 0.00 1.75 1.64 0.00 1.68 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.49 7.81 3 I 7.88 4.58 1.86 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 1.46 0.80 0.90 0.00 0.00 4 S 8.93 4.14 0.00 4.01 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 5 G 8.16 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 0.00 0.00 0.00 6 R 8.61 3.96 0.00 1.81 1.99 0.00 3.36 0.00 0.00 3.22 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.59 0.00 7 N 8.14 4.74 0.00 2.78 2.71 0.00 0.00 6.69 8.12 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 8 K 8.56 4.83 0.00 1.57 1.70 0.00 1.67 0.00 0.00 1.69 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.47 7.81 9 L 8.67 4.36 0.00 1.16 0.49 0.73 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 10 E 9.10 4.73 0.00 2.01 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 0.00 2.35 2.37 0.00 11 A 9.29 5.13 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 T 8.56 5.06 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 1.28 0.00 0.00 13 V 8.84 4.06 2.22 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 1.03 0.00 0.00 0.94 0.00 0.00 14 K 9.25 4.37 0.00 1.70 1.83 0.00 1.77 0.00 0.00 1.64 0.00 0.00 3.03 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.44 7.81 15 E 7.81 4.77 0.00 2.00 1.72 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 2.28 2.34 0.00 16 I 8.25 4.95 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 1.23 0.79 0.91 0.00 0.00 17 V 8.80 4.22 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 1.05 0.00 0.00 0.93 0.00 0.00 18 K 8.72 4.60 0.00 1.67 1.73 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.37 1.43 7.81 19 G 8.54 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 0.00 0.00 0.00 0.00 20 T 8.46 4.12 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 21 V 7.90 4.26 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 1.02 0.00 0.00 0.93 0.00 0.00 22 M 7.98 5.13 0.00 1.96 1.94 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.46 0.00 23 A 9.09 5.13 1.17 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 0.00 0.00 24 K 9.07 4.82 0.00 1.82 1.68 0.00 1.59 0.00 0.00 1.65 0.00 0.00 2.85 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.40 7.81 25 I 8.93 4.72 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 1.11 0.82 0.91 0.00 0.00 26 V 8.74 4.65 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 0.83 0.00 0.00 0.98 0.00 0.00 27 M 9.15 5.31 0.00 2.03 1.90 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.46 0.00 28 D 9.24 5.26 0.00 2.67 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 29 Y 9.13 4.96 0.00 2.98 2.84 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 0.00 0.00 0.00 30 K 9.56 3.72 0.00 1.37 1.60 0.00 1.33 0.00 0.00 1.49 0.00 0.00 2.75 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.08 0.71 7.81 31 G 8.41 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 T 7.84 4.53 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 1.27 0.00 0.00 33 E 8.69 4.72 0.00 2.00 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 2.30 2.36 0.00 34 L 9.17 4.93 0.00 1.56 1.50 0.80 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 35 V 8.27 4.83 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 0.79 0.00 0.00 0.94 0.00 0.00 36 A 9.11 4.87 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.64 5.20 1.21 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 0.00 0.00 38 I 8.45 4.79 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 1.28 0.96 0.90 0.00 0.00 39 T 8.29 4.62 4.37 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 1.21 0.00 0.00 40 I 8.32 3.81 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 1.72 0.61 0.97 0.00 0.00 41 D 8.12 4.36 0.00 2.78 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 S 7.87 4.11 0.00 4.00 3.90 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 43 V 7.45 3.56 2.23 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 1.01 0.00 0.00 0.93 0.00 0.00 44 A 8.00 3.97 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.13 4.24 0.00 2.71 2.71 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 0.00 0.00 0.00 0.00 46 L 8.18 4.12 0.00 1.78 1.70 0.98 1.00 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 47 D 7.53 4.38 0.00 2.69 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 L 7.85 4.39 0.00 1.69 1.60 0.92 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 49 V 8.80 4.55 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 0.77 0.00 0.00 1.05 0.00 0.00 50 P 0.00 4.56 0.00 2.04 2.18 0.00 3.64 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 2.03 2.10 0.00 51 G 8.96 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 0.00 0.00 0.00 52 D 8.04 4.52 0.00 2.69 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.57 4.73 0.00 1.65 1.77 0.00 1.72 0.00 0.00 1.72 0.00 0.00 2.91 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.43 1.42 7.81 54 V 9.03 4.61 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 0.77 0.00 0.00 0.99 0.00 0.00 55 T 8.34 4.99 4.23 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 1.18 0.00 0.00 56 A 9.02 4.24 1.13 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 0.00 0.00 57 L 8.46 5.15 0.00 1.58 1.50 1.01 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 58 V 8.65 4.44 2.04 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 0.86 0.00 0.00 0.88 0.00 0.00 59 K 8.73 4.25 0.00 1.81 1.77 0.00 1.78 0.00 0.00 2.01 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.50 1.43 7.81 60 A 8.75 3.99 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 61 T 7.86 4.09 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 62 E 8.13 4.44 0.00 2.10 1.98 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 2.25 2.25 0.00 63 M 7.69 4.48 0.00 1.94 1.93 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 2.50 2.46 0.00 64 E 8.53 4.49 0.00 1.99 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 2.26 2.28 0.00 65 V 8.07 4.41 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 0.84 0.00 0.00 0.93 0.00 0.00 66 L 8.42 4.82 0.00 1.62 1.53 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 67 K 8.34 4.13 0.00 1.65 1.59 0.00 1.81 0.00 0.00 1.74 0.00 0.00 3.02 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.42 7.81