NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4665 8.3049 120.3211 54.9537 33.4126 175.3125 2 N 4.3763 8.5446 120.4352 51.5935 39.3619 173.2239 3 K 4.1259 8.5750 121.9720 56.4574 33.4889 176.1832 4 D 4.5759 9.0780 127.2997 53.5534 41.9194 175.1614 5 E 4.1375 8.5271 122.8441 56.1823 30.2154 175.9720 6 A 4.6834 8.3902 126.7211 52.5463 19.5268 177.5389 7 G 4.0853 8.2348 108.9651 46.3546 0.0000 172.5094 8 G 4.2302 8.7511 121.0702 46.2507 0.0000 175.0224 9 N 4.4123 7.9208 117.6316 54.5441 37.5669 177.0683 10 W 4.8875 8.4221 130.8556 60.4706 30.9001 177.5982 11 K 3.8459 7.9993 119.3052 59.0049 31.5110 178.7245 12 Q 3.6775 7.5834 120.0329 59.2446 29.0410 178.1622 13 F 4.6458 7.8380 118.1208 59.9092 39.0815 177.5011 14 K 3.3484 7.7743 120.0608 59.3381 31.8597 179.0707 15 G 3.4980 7.6507 105.3542 47.3227 0.0000 175.5844 16 K 4.0119 8.3754 122.4223 59.5542 32.3397 179.0534 17 V 3.5013 8.5325 118.7767 65.9080 31.5688 177.7970 18 K 4.3803 8.0336 116.8955 58.1952 31.6163 178.9478 19 E 4.0940 7.7692 118.7630 58.8932 29.9133 178.1735 20 Q 3.9771 8.0177 118.0522 59.5243 29.2714 176.8643 21 W 4.5260 8.8691 118.8667 54.4434 29.4908 176.4450 22 G 4.5759 8.4589 111.1515 45.9157 0.0000 174.7386 23 K 3.9697 7.8758 117.6477 58.7394 32.2655 177.6136 24 L 4.1574 7.7429 118.7734 54.6332 42.2408 177.2068 25 T 4.4579 9.3144 114.5975 60.3200 72.2495 175.6289 26 D 4.3881 8.4658 119.9484 57.4582 40.1237 178.6598 27 D 4.3651 8.0433 118.2659 57.3239 41.3148 177.7407 28 D 4.3832 7.7087 118.5938 57.5880 40.7569 178.4660 29 M 4.2499 8.4261 119.5119 59.1259 31.9053 178.9276 30 T 3.9485 7.9470 110.9908 65.0447 67.5326 175.8448 31 I 3.9079 7.3456 120.4162 64.3905 37.3106 177.4644 32 I 3.7854 7.6827 121.1766 60.9511 36.7670 176.6747 33 E 2.5400 8.9352 125.9431 55.9745 29.6138 176.6167 34 G 4.0100 7.3490 100.9187 45.1725 0.0000 173.0058 35 K 4.3329 8.1319 121.7210 54.9051 33.4349 177.5372 36 R 3.9480 8.6101 124.6673 59.5267 30.1472 177.9084 37 D 4.3205 8.0528 117.2888 57.5237 41.3110 178.0430 38 Q 3.9440 8.0013 118.0465 58.8620 28.7374 178.3979 39 L 3.7703 7.7129 120.9927 57.8687 42.1896 179.0338 40 V 3.6112 7.6964 118.1284 66.0188 31.5103 178.2604 41 G 3.5972 8.1865 105.3200 47.8119 0.0000 175.7897 42 K 3.9544 8.4050 121.6109 59.1405 32.1273 179.4520 43 I 3.8779 8.0174 120.4818 64.6121 37.0882 178.3050 44 Q 4.4939 8.0736 117.5180 57.7901 28.3055 178.0498 45 E 4.1124 7.6348 119.1480 58.7226 30.2056 178.1951 46 R 3.9046 8.2378 117.4415 59.4335 30.2603 177.6326 47 Y 4.1857 7.8199 114.5543 59.5037 38.4302 177.1284 48 G 4.4031 7.8766 105.7111 45.7109 0.0000 173.1774 49 Y 4.5178 7.7129 116.5645 57.2731 38.9878 175.8076 50 Q 4.5047 8.4338 119.9227 54.7509 31.4211 177.0064 51 K 3.9313 8.5137 121.8611 59.7493 32.2020 178.1314 52 D 4.3143 8.0954 117.7419 57.6593 41.2405 178.0882 53 Q 3.8775 8.0380 119.1655 58.8223 29.0568 177.6909 54 A 3.9568 8.4035 122.3073 55.4024 18.5496 179.5687 55 E 4.0163 8.4496 116.9318 58.8304 29.3377 179.4162 56 K 3.9283 7.8884 119.7229 59.7182 32.2267 178.7046 57 E 4.0610 8.2387 118.7097 59.1072 29.4228 179.4130 58 V 4.0642 8.2423 118.5860 66.2900 31.7172 178.2259 59 V 3.7162 8.4351 118.3178 65.9999 31.2098 177.2693 60 D 4.3403 8.0124 117.7040 57.3736 41.0473 178.1546 61 W 4.0786 8.5788 128.8421 60.2329 30.6900 177.2127 62 E 3.8958 9.1553 119.7629 60.0136 28.9027 179.1914 63 T 3.9430 7.9015 114.3063 66.4439 68.5073 176.6424 64 R 3.9711 7.4055 119.7705 58.9263 29.8186 177.1936 65 N 4.4580 7.4797 114.3354 52.9369 39.5344 176.7074 66 E 3.7357 8.0593 118.9387 56.6782 28.7534 175.3060 67 Y 3.7218 6.8566 120.4285 55.9834 37.0248 174.2157 68 R 4.1904 6.1715 121.0148 55.2204 32.7376 175.5713 69 W 4.3533 6.5427 119.3671 56.3411 28.3147 175.2751 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 4.47 0.00 2.12 2.19 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.62 0.00 2 N 8.54 4.38 0.00 2.81 2.76 0.00 0.00 6.99 6.73 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 3 K 8.57 4.13 0.00 1.69 1.72 0.00 1.86 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.39 1.45 7.81 4 D 9.08 4.58 0.00 2.54 2.47 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 0.00 0.00 0.00 0.00 5 E 8.53 4.14 0.00 2.01 1.90 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 2.43 2.34 0.00 6 A 8.39 4.68 1.08 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 0.00 0.00 7 G 8.23 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 8 G 8.75 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 0.00 0.00 0.00 0.00 9 N 7.92 4.41 0.00 3.02 3.14 0.00 0.00 6.25 9.28 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 10 W 8.42 4.89 0.00 3.46 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 11 K 8.00 3.85 0.00 1.86 1.85 0.00 1.65 0.00 0.00 1.53 0.00 0.00 2.83 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.32 1.33 7.81 12 Q 7.58 3.68 0.00 1.85 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 6.29 0.00 0.00 0.00 0.00 0.00 1.49 2.02 0.00 13 F 7.84 4.65 0.00 3.65 3.60 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 14 K 7.77 3.35 0.00 0.79 1.37 0.00 1.65 0.00 0.00 1.30 0.00 0.00 2.65 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.18 1.11 7.81 15 G 7.65 3.50 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 0.00 0.00 0.00 16 K 8.38 4.01 0.00 2.15 2.48 0.00 1.77 0.00 0.00 1.53 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.89 1.99 7.81 17 V 8.53 3.50 2.06 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 0.93 0.00 0.00 0.57 0.00 0.00 18 K 8.03 4.38 0.00 2.00 1.84 0.00 1.65 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.63 1.52 7.81 19 E 7.77 4.09 0.00 2.21 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 2.32 2.63 0.00 20 Q 8.02 3.98 0.00 2.03 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 5.74 0.00 0.00 0.00 0.00 0.00 1.27 1.22 0.00 21 W 8.87 4.53 0.00 3.59 3.22 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 22 G 8.46 4.58 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 0.00 0.00 0.00 23 K 7.88 3.97 0.00 0.89 1.19 0.00 1.51 0.00 0.00 1.45 0.00 0.00 2.70 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.16 0.43 7.81 24 L 7.74 4.16 0.00 1.62 1.56 0.66 0.75 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 25 T 9.31 4.46 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 1.17 0.00 0.00 26 D 8.47 4.39 0.00 2.72 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 27 D 8.04 4.37 0.00 2.80 2.66 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 28 D 7.71 4.38 0.00 3.02 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 M 8.43 4.25 0.00 2.24 2.51 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.94 0.00 30 T 7.95 3.95 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 31 I 7.35 3.91 1.96 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 1.49 1.05 0.90 0.00 0.00 32 I 7.68 3.79 2.09 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.93 0.96 0.00 0.00 33 E 8.94 2.54 0.00 1.37 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.61 0.00 34 G 7.35 4.01 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 0.00 35 K 8.13 4.33 0.00 1.90 1.73 0.00 1.58 0.00 0.00 1.61 0.00 0.00 2.98 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.39 1.45 7.81 36 R 8.61 3.95 0.00 1.94 1.98 0.00 3.39 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.72 0.00 37 D 8.05 4.32 0.00 2.83 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 38 Q 8.00 3.94 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.66 0.00 0.00 0.00 0.00 0.00 2.42 2.58 0.00 39 L 7.71 3.77 0.00 1.58 1.71 -0.22 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 40 V 7.70 3.61 2.28 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 0.96 0.00 0.00 1.08 0.00 0.00 41 G 8.19 3.60 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 0.00 0.00 0.00 42 K 8.41 3.95 0.00 1.79 1.74 0.00 1.76 0.00 0.00 1.73 0.00 0.00 2.92 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.52 1.57 7.81 43 I 8.02 3.88 1.98 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.59 1.18 0.00 0.00 44 Q 8.07 4.49 0.00 2.31 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.72 0.00 0.00 0.00 0.00 0.00 2.60 2.73 0.00 45 E 7.63 4.11 0.00 2.08 1.96 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 2.28 2.54 0.00 46 R 8.24 3.90 0.00 1.77 1.59 0.00 3.21 0.00 0.00 3.45 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.49 0.00 47 Y 7.82 4.19 0.00 2.95 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 0.00 0.00 0.00 48 G 7.88 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 0.00 0.00 0.00 0.00 49 Y 7.71 4.52 0.00 3.05 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 50 Q 8.43 4.50 0.00 2.12 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.91 0.00 0.00 0.00 0.00 0.00 2.50 2.40 0.00 51 K 8.51 3.93 0.00 1.84 1.83 0.00 1.74 0.00 0.00 1.76 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.53 1.52 7.81 52 D 8.10 4.31 0.00 2.84 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 53 Q 8.04 3.88 0.00 2.14 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.55 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 54 A 8.40 3.96 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 55 E 8.45 4.02 0.00 2.05 2.05 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 2.36 2.53 0.00 56 K 7.89 3.93 0.00 1.96 1.92 0.00 1.60 0.00 0.00 1.77 0.00 0.00 2.90 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.48 7.81 57 E 8.24 4.06 0.00 2.65 2.19 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 2.23 2.46 0.00 58 V 8.24 4.06 2.34 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 0.97 0.00 0.00 1.02 0.00 0.00 59 V 8.44 3.72 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 0.95 0.00 0.00 1.08 0.00 0.00 60 D 8.01 4.34 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 61 W 8.58 4.08 0.00 3.23 3.50 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 62 E 9.16 3.90 0.00 2.40 2.21 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 2.45 2.49 0.00 63 T 7.90 3.94 4.25 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 1.22 0.00 0.00 64 R 7.41 3.97 0.00 1.55 1.82 0.00 3.10 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.92 0.00 65 N 7.48 4.46 0.00 1.92 2.67 0.00 0.00 5.70 7.94 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 66 E 8.06 3.74 0.00 2.04 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 2.28 2.34 0.00 67 Y 6.86 3.72 0.00 2.90 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 68 R 6.17 4.19 0.00 1.53 2.05 0.00 3.29 0.00 0.00 3.61 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.95 0.00 69 W 6.54 4.35 0.00 3.43 3.16 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