UNNAMED in water t= 25926.00000 step= 12963000 243 1SER N 1 2.474 3.963 0.838 0.1762 -0.0234 0.7636 1SER H1 2 2.438 3.913 0.918 -1.9866 -1.9400 -1.2121 1SER H2 3 2.464 4.062 0.855 -1.7057 0.0133 -0.1989 1SER H3 4 2.430 3.930 0.753 1.7719 -3.4679 1.0709 1SER CA 5 2.615 3.930 0.815 -0.2182 -0.4515 0.3476 1SER HA 6 2.623 3.824 0.790 0.6338 0.5847 -5.2137 1SER CB 7 2.670 3.989 0.681 -0.9767 -0.2643 0.5531 1SER HB1 8 2.767 3.948 0.654 0.7762 3.5816 0.4000 1SER HB2 9 2.692 4.096 0.676 -0.6399 -0.3874 -1.2432 1SER OG 10 2.581 3.972 0.580 0.5328 0.7025 0.3743 1SER HG 11 2.620 4.011 0.502 -1.1386 -0.8419 -1.3280 1SER C 12 2.702 3.975 0.935 0.5517 0.0749 0.3355 1SER O 13 2.668 4.072 1.000 0.7995 -0.7977 -0.5407 2ASN N 14 2.807 3.901 0.973 0.1619 -0.1586 0.6523 2ASN H 15 2.810 3.806 0.939 -1.8189 -1.1743 2.9771 2ASN CA 16 2.912 3.955 1.062 -0.3623 0.4495 0.3401 2ASN HA 17 2.862 3.974 1.157 1.4367 -1.0615 1.6528 2ASN CB 18 3.019 3.852 1.088 -0.4645 -0.1740 0.4085 2ASN HB1 19 3.084 3.853 1.000 0.0349 1.2488 0.7527 2ASN HB2 20 2.987 3.749 1.103 0.2874 -0.1937 2.1542 2ASN CG 21 3.110 3.877 1.205 -0.5917 0.0866 -0.3179 2ASN OD1 22 3.118 3.982 1.264 0.0186 -0.0077 -0.1078 2ASN ND2 23 3.186 3.784 1.255 -0.0335 -0.1902 0.1981 2ASN HD21 24 3.196 3.693 1.212 -1.6443 -0.6845 0.8027 2ASN HD22 25 3.240 3.799 1.339 0.9883 -3.5342 0.2880 2ASN C 26 2.977 4.088 1.018 0.3347 0.3663 -0.5086 2ASN O 27 3.011 4.105 0.906 0.0179 0.4041 0.4088 3LEU N 28 2.989 4.182 1.115 -0.3584 0.0010 -0.5439 3LEU H 29 2.958 4.149 1.205 -1.8473 -1.0696 -1.3972 3LEU CA 30 3.079 4.300 1.106 0.8614 0.5915 0.2861 3LEU HA 31 3.137 4.284 1.014 1.1311 -2.2243 0.8444 3LEU CB 32 2.991 4.426 1.095 -0.0618 -0.3229 -0.0314 3LEU HB1 33 3.061 4.510 1.094 -0.0181 -0.3602 -0.3726 3LEU HB2 34 2.925 4.431 1.181 0.9569 4.1770 0.7538 3LEU CG 35 2.903 4.435 0.973 0.4404 -0.6432 -0.3919 3LEU HG 36 2.839 4.347 0.968 3.1268 -2.7741 0.3407 3LEU CD1 37 2.976 4.440 0.837 -0.6041 0.0941 0.0694 3LEU HD11 38 2.909 4.476 0.759 -0.1976 0.9866 0.1247 3LEU HD12 39 3.056 4.513 0.847 -0.9629 0.3323 1.3274 3LEU HD13 40 3.018 4.341 0.818 0.5941 0.1460 2.1391 3LEU CD2 41 2.821 4.566 0.995 0.6936 -0.0626 0.3031 3LEU HD21 42 2.749 4.582 0.915 1.1591 -0.4733 -0.2049 3LEU HD22 43 2.763 4.563 1.088 1.4031 1.5181 0.8360 3LEU HD23 44 2.897 4.642 1.012 0.2257 0.3578 0.5489 3LEU C 45 3.178 4.321 1.219 0.0428 0.4101 0.2344 3LEU O 46 3.282 4.380 1.192 -0.1420 -0.6211 -0.8245 4VAL N 47 3.155 4.273 1.342 -0.0503 0.7658 0.6646 4VAL H 48 3.082 4.203 1.348 1.3458 -0.8428 -0.3369 4VAL CA 49 3.232 4.302 1.456 -0.2022 -0.1489 0.0435 4VAL HA 50 3.333 4.319 1.418 -0.0629 -0.6212 0.2028 4VAL CB 51 3.193 4.435 1.523 0.0842 -0.4431 -0.0484 4VAL HB 52 3.254 4.447 1.613 -1.7181 2.7164 0.8944 4VAL CG1 53 3.050 4.435 1.573 0.0465 0.2076 0.1167 4VAL HG11 54 3.015 4.533 1.604 -0.3312 0.2415 -0.4041 4VAL HG12 55 2.984 4.394 1.496 -0.8787 0.9439 0.4914 4VAL HG13 56 3.035 4.364 1.655 -0.5029 -0.2034 -0.3266 4VAL CG2 57 3.205 4.554 1.430 0.5783 0.3791 0.1793 4VAL HG21 58 3.188 4.638 1.497 -1.2199 0.3207 -0.1487 4VAL HG22 59 3.302 4.565 1.383 0.0571 -0.6944 -1.2277 4VAL HG23 60 3.132 4.561 1.349 1.3241 -0.2107 -0.5528 4VAL C 61 3.241 4.193 1.565 0.2602 0.3328 -0.6771 4VAL O 62 3.307 4.202 1.668 -0.6215 -0.6854 -0.2295 5GLU N 63 3.172 4.080 1.542 -0.0625 -0.3562 0.0767 5GLU H 64 3.128 4.066 1.453 -0.0708 -2.0126 0.3146 5GLU CA 65 3.157 3.974 1.641 0.4193 -0.0604 0.5452 5GLU HA 66 3.158 4.022 1.739 -0.1783 1.8296 -0.3346 5GLU CB 67 3.011 3.920 1.627 -0.1277 -0.1565 0.2934 5GLU HB1 68 2.994 3.889 1.524 -0.2912 -0.0849 0.2988 5GLU HB2 69 2.951 4.007 1.652 2.4405 0.8510 3.7298 5GLU CG 70 2.967 3.805 1.717 0.1322 0.2815 0.1161 5GLU HG1 71 2.858 3.804 1.708 0.2037 1.1972 -1.3408 5GLU HG2 72 2.987 3.825 1.822 -0.8511 0.2502 0.3167 5GLU CD 73 3.020 3.672 1.685 0.5280 0.2906 0.3092 5GLU OE1 74 3.096 3.610 1.759 0.4046 -0.0142 0.5413 5GLU OE2 75 2.973 3.612 1.572 -0.5854 0.0550 0.1484 5GLU HE2 76 3.007 3.523 1.583 -0.0949 0.1987 -0.1726 5GLU C 77 3.257 3.860 1.629 0.0615 0.2412 0.5020 5GLU O 78 3.291 3.811 1.520 0.3040 0.0169 0.1381 6CYS N 79 3.309 3.822 1.741 0.1652 0.3259 0.0475 6CYS H 80 3.296 3.871 1.829 -0.3952 -1.0186 0.7436 6CYS CA 81 3.402 3.706 1.755 -0.0053 -1.0531 0.3462 6CYS HA 82 3.375 3.650 1.665 1.0001 0.0206 -0.6615 6CYS CB 83 3.555 3.726 1.751 0.5196 -0.8249 -0.2625 6CYS HB1 84 3.582 3.736 1.646 0.4352 0.9033 -0.1549 6CYS HB2 85 3.603 3.635 1.787 -0.3675 -0.5226 1.8424 6CYS SG 86 3.610 3.866 1.848 -0.4458 -0.4085 -0.0614 6CYS C 87 3.383 3.610 1.876 -0.8351 0.3682 0.5882 6CYS O 88 3.448 3.504 1.881 0.1694 0.6922 0.0038 7VAL N 89 3.297 3.648 1.975 0.2137 -0.3217 0.0027 7VAL H 90 3.234 3.725 1.956 -0.0365 -0.2329 1.1573 7VAL CA 91 3.279 3.578 2.102 0.5705 -0.0772 0.9266 7VAL HA 92 3.201 3.629 2.158 -0.7049 -0.0468 -0.8083 7VAL CB 93 3.398 3.595 2.191 -0.5476 -0.1221 -0.3070 7VAL HB 94 3.490 3.566 2.140 -0.1110 0.8966 -0.1157 7VAL CG1 95 3.414 3.745 2.235 -0.0860 0.0307 0.3326 7VAL HG11 96 3.505 3.763 2.294 -0.9489 -0.8529 2.0077 7VAL HG12 97 3.425 3.805 2.145 2.1152 -2.5236 -1.2782 7VAL HG13 98 3.336 3.782 2.302 0.2159 1.0589 0.1377 7VAL CG2 99 3.381 3.525 2.323 -0.1138 0.6329 0.1925 7VAL HG21 100 3.453 3.564 2.395 3.5027 -1.7988 -1.8025 7VAL HG22 101 3.282 3.532 2.369 -0.5510 0.2142 -0.6706 7VAL HG23 102 3.424 3.426 2.325 1.9801 1.3320 -3.1811 7VAL C 103 3.213 3.440 2.082 0.0999 -1.0065 -0.2258 7VAL O 104 3.218 3.365 2.180 -0.1669 -0.2639 -0.0158 8PHE N 105 3.163 3.407 1.964 0.3123 -0.3421 -1.1771 8PHE H 106 3.158 3.479 1.894 -2.4898 1.8351 1.0248 8PHE CA 107 3.092 3.279 1.938 -0.7211 -0.4546 0.5379 8PHE HA 108 3.077 3.223 2.030 1.1572 -2.0526 -0.0561 8PHE CB 109 2.950 3.314 1.896 -0.5090 0.1855 0.1432 8PHE HB1 110 2.894 3.220 1.903 0.0184 -0.3020 -1.7548 8PHE HB2 111 2.949 3.344 1.792 -1.7993 0.0407 0.0984 8PHE CG 112 2.879 3.420 1.978 -0.4413 0.3227 -0.0743 8PHE CD1 113 2.883 3.411 2.119 0.1695 0.0033 -0.3796 8PHE HD1 114 2.925 3.325 2.169 1.1394 0.8144 0.2389 8PHE CE1 115 2.824 3.513 2.195 -0.5108 0.2664 -0.1446 8PHE HE1 116 2.816 3.503 2.303 -0.5035 -0.2252 -0.1886 8PHE CZ 117 2.745 3.616 2.135 0.1239 -0.1864 -0.2986 8PHE HZ 118 2.695 3.692 2.193 -1.8149 -0.4265 -1.5508 8PHE CE2 119 2.734 3.621 1.994 0.2389 0.1070 -0.4502 8PHE HE2 120 2.672 3.697 1.949 1.4568 0.6476 -1.2790 8PHE CD2 121 2.803 3.523 1.915 -0.3659 0.0130 -0.8613 8PHE HD2 122 2.798 3.513 1.807 2.7983 -1.7111 -0.9683 8PHE C 123 3.168 3.187 1.836 -0.3683 -0.5147 0.0359 8PHE O 124 3.110 3.087 1.791 0.4413 0.0226 0.7661 9SER N 125 3.276 3.238 1.780 -0.5246 0.2971 0.5891 9SER H 126 3.314 3.330 1.799 2.2856 -0.1804 -2.0429 9SER CA 127 3.349 3.175 1.674 0.1568 0.0751 -0.3596 9SER HA 128 3.282 3.159 1.590 1.6564 -0.8149 -1.4313 9SER CB 129 3.456 3.276 1.629 0.2182 -0.0510 0.7901 9SER HB1 130 3.523 3.231 1.556 0.3501 0.3944 0.6363 9SER HB2 131 3.521 3.303 1.712 2.8235 1.4729 -1.5710 9SER OG 132 3.387 3.391 1.576 -0.2096 0.1606 0.7738 9SER HG 133 3.455 3.444 1.533 -0.6021 -0.2618 -0.4280 9SER C 134 3.411 3.033 1.700 -0.0108 -0.8675 -0.0079 9SER O 135 3.444 3.002 1.813 -0.2523 -0.5628 0.3488 10LEU N 136 3.433 2.944 1.598 0.5713 0.4635 -0.2190 10LEU H 137 3.420 2.977 1.504 0.1593 1.1775 0.0786 10LEU CA 138 3.497 2.810 1.616 0.4886 0.4276 -1.1594 10LEU HA 139 3.479 2.774 1.717 2.6230 0.6736 -0.6380 10LEU CB 140 3.449 2.706 1.507 -0.1712 -0.7914 0.0562 10LEU HB1 141 3.509 2.615 1.515 -1.6799 -1.9081 -0.8514 10LEU HB2 142 3.466 2.742 1.406 1.8665 2.3693 1.3916 10LEU CG 143 3.296 2.665 1.530 0.1139 -0.0458 0.3119 10LEU HG 144 3.233 2.753 1.523 -0.7800 -0.5962 1.1776 10LEU CD1 145 3.276 2.612 1.674 -0.0882 0.8049 0.6558 10LEU HD11 146 3.177 2.567 1.680 -0.1533 1.0600 1.9290 10LEU HD12 147 3.352 2.539 1.701 -1.1693 -0.4747 0.2788 10LEU HD13 148 3.275 2.688 1.753 -1.5744 -1.0547 2.5538 10LEU CD2 149 3.258 2.566 1.421 0.6932 0.1872 0.2733 10LEU HD21 150 3.167 2.510 1.442 1.2206 -1.2517 -1.0942 10LEU HD22 151 3.242 2.635 1.337 -3.4459 -2.9701 -1.8844 10LEU HD23 152 3.344 2.501 1.405 0.5419 -0.2937 1.3628 10LEU C 153 3.657 2.813 1.609 0.2207 -0.1773 0.0480 10LEU O 154 3.716 2.722 1.663 0.4191 0.1155 -0.3810 11PHE N 155 3.715 2.926 1.573 0.1008 -0.6266 0.4897 11PHE H 156 3.656 2.994 1.527 -0.2008 -1.0400 0.2520 11PHE CA 157 3.858 2.950 1.560 0.3281 0.0209 0.1843 11PHE HA 158 3.914 2.881 1.624 -1.1004 0.1873 1.6757 11PHE CB 159 3.904 2.917 1.419 -0.9122 0.1990 -0.3120 11PHE HB1 160 3.845 2.971 1.345 -2.9005 -1.1284 0.2289 11PHE HB2 161 3.893 2.812 1.394 4.8492 -1.1316 1.3192 11PHE CG 162 4.053 2.944 1.401 0.3866 -0.2195 0.3294 11PHE CD1 163 4.155 2.862 1.449 -0.4602 0.7234 0.3622 11PHE HD1 164 4.139 2.770 1.503 2.4583 -0.3808 -0.4397 11PHE CE1 165 4.292 2.892 1.429 0.8186 -0.0194 0.1306 11PHE HE1 166 4.372 2.835 1.474 0.1567 -1.7079 -0.7473 11PHE CZ 167 4.327 2.993 1.336 0.6391 0.2180 0.2773 11PHE HZ 168 4.431 3.017 1.318 0.2928 1.5725 -0.0331 11PHE CE2 169 4.225 3.078 1.291 -0.5282 -0.8392 0.5109 11PHE HE2 170 4.241 3.172 1.241 -0.7008 -0.7976 0.5351 11PHE CD2 171 4.091 3.057 1.325 0.6689 0.2463 0.5219 11PHE HD2 172 4.012 3.124 1.297 1.0943 -0.2023 -1.9410 11PHE C 173 3.897 3.088 1.603 0.0966 -0.2759 -0.0547 11PHE O 174 3.820 3.182 1.581 -0.2726 -0.1398 0.1902 12LYS N 175 4.010 3.103 1.670 -0.2284 0.6898 -1.0821 12LYS H 176 4.060 3.017 1.683 -3.1485 -0.9266 0.4000 12LYS CA 177 4.065 3.230 1.720 0.3588 -0.6024 0.3877 12LYS HA 178 4.130 3.208 1.805 1.5130 -1.0560 -0.5848 12LYS CB 179 4.150 3.308 1.618 0.5096 0.6228 -0.1293 12LYS HB1 180 4.146 3.413 1.646 3.9291 0.7585 0.2775 12LYS HB2 181 4.116 3.289 1.517 -1.1584 0.3004 0.4605 12LYS CG 182 4.297 3.270 1.620 0.1095 0.2056 -0.1875 12LYS HG1 183 4.311 3.178 1.563 1.2330 0.8310 -0.9298 12LYS HG2 184 4.331 3.259 1.723 0.5493 -0.1232 -0.3635 12LYS CD 185 4.385 3.373 1.560 -0.8273 -0.2735 -0.1320 12LYS HD1 186 4.365 3.468 1.609 -1.2296 -0.0795 -0.6597 12LYS HD2 187 4.365 3.383 1.453 -0.8790 -0.2862 -0.1233 12LYS CE 188 4.535 3.337 1.578 -0.2581 0.7061 0.2501 12LYS HE1 189 4.556 3.239 1.535 -0.5124 0.9134 -0.3590 12LYS HE2 190 4.551 3.310 1.682 -1.3900 -1.5272 -0.0915 12LYS NZ 191 4.620 3.444 1.532 0.7350 -0.2387 -0.3431 12LYS HZ1 192 4.714 3.426 1.564 0.0001 0.3918 2.4373 12LYS HZ2 193 4.629 3.443 1.431 1.9144 -1.0110 -0.2529 12LYS HZ3 194 4.594 3.538 1.557 0.9439 0.1710 -1.5816 12LYS C 195 3.953 3.324 1.785 -0.7243 0.4158 -0.5219 12LYS O 196 3.948 3.447 1.775 -0.0842 0.3898 0.1481 13LYS N 197 3.878 3.263 1.874 -0.2420 -0.3712 -0.3479 13LYS H 198 3.881 3.163 1.862 1.1806 -0.3060 -0.6584 13LYS CA 199 3.770 3.324 1.960 -0.3755 -0.6410 -0.0511 13LYS HA 200 3.696 3.384 1.906 -1.5237 0.0413 2.1499 13LYS CB 201 3.685 3.207 2.010 0.5548 -0.3943 0.4235 13LYS HB1 202 3.738 3.145 2.082 1.2751 -0.0571 0.1909 13LYS HB2 203 3.662 3.144 1.924 -0.0371 0.7510 -0.2841 13LYS CG 204 3.549 3.250 2.073 0.5556 0.2497 -0.5232 13LYS HG1 205 3.484 3.291 1.996 -1.0504 -0.6988 0.2686 13LYS HG2 206 3.571 3.322 2.152 1.4131 -1.5429 0.9475 13LYS CD 207 3.472 3.130 2.134 -0.1515 -0.4107 -0.0772 13LYS HD1 208 3.457 3.060 2.052 0.8710 -0.3256 -0.3410 13LYS HD2 209 3.375 3.166 2.170 -0.5269 -0.1145 -1.3460 13LYS CE 210 3.547 3.062 2.259 0.1114 0.5983 0.5292 13LYS HE1 211 3.572 3.127 2.342 -0.6099 0.0384 1.2003 13LYS HE2 212 3.644 3.020 2.230 0.9946 3.2536 -0.6615 13LYS NZ 213 3.454 2.961 2.323 -0.3783 -0.3819 0.4367 13LYS HZ1 214 3.506 2.899 2.384 1.6763 -0.1482 -0.9510 13LYS HZ2 215 3.385 3.003 2.384 -0.3748 1.2317 -0.5982 13LYS HZ3 216 3.400 2.907 2.258 0.5307 -0.4534 -0.2722 13LYS C 217 3.822 3.426 2.064 -0.2495 -0.3297 -0.0696 13LYS O 218 3.936 3.421 2.112 0.3228 0.2579 0.1719 14CYS N 219 3.745 3.530 2.095 -0.2010 0.2467 -0.3907 14CYS H 220 3.648 3.535 2.066 -0.2488 0.2955 -0.2237 14CYS CA 221 3.801 3.644 2.167 0.2844 0.1308 -0.4009 14CYS HA 222 3.910 3.648 2.160 0.4638 -0.7187 1.3904 14CYS CB 223 3.750 3.775 2.101 -0.1093 0.4466 -0.9966 14CYS HB1 224 3.791 3.859 2.158 -1.0161 -0.5903 1.2830 14CYS HB2 225 3.643 3.778 2.121 0.2272 -0.9860 1.4802 14CYS SG 226 3.786 3.802 1.924 -0.1889 -0.0004 0.2403 14CYS C 227 3.770 3.637 2.320 -0.4522 -0.3938 0.2797 14CYS O 228 3.723 3.532 2.364 -0.0780 -0.1333 -0.0226 15ASN N 229 3.813 3.738 2.399 1.1685 0.4459 0.5101 15ASN H 230 3.843 3.823 2.352 -0.1691 0.5225 -0.2705 15ASN CA 231 3.812 3.751 2.542 0.1201 0.2796 -0.0397 15ASN HA 232 3.742 3.682 2.589 2.5406 -2.0835 0.2816 15ASN CB 233 3.945 3.708 2.592 -0.0873 -0.6466 0.1930 15ASN HB1 234 4.007 3.778 2.537 -0.2767 1.4496 2.4624 15ASN HB2 235 3.961 3.603 2.571 -4.0764 -1.6049 1.0476 15ASN CG 236 3.966 3.732 2.743 0.0335 -1.0986 0.6376 15ASN OD1 237 3.921 3.661 2.833 0.1411 -0.5277 0.0690 15ASN ND2 238 4.035 3.836 2.772 -0.4731 0.0517 0.0353 15ASN HD21 239 4.073 3.903 2.707 1.4037 1.1606 2.1245 15ASN HD22 240 4.068 3.852 2.866 -0.7155 2.1406 -0.1758 15ASN C 241 3.780 3.897 2.588 0.1329 -0.0570 0.6158 15ASN OC1 242 3.841 3.991 2.534 0.4118 -0.4567 -0.2946 15ASN OC2 243 3.696 3.920 2.680 0.0251 -0.1615 0.3849 4.76265 4.76265 3.36771 0.00000 0.00000 0.00000 0.00000 2.38133 2.38133