USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -154:sc= 0.00115 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= -0.628 (180deg=-0.68) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.660 8.633 1.169 1.00 0.00 N ATOM 2 CA MET A 1 -8.415 9.892 1.474 1.00 0.00 C ATOM 3 C MET A 1 -7.856 11.105 0.637 1.00 0.00 C ATOM 4 O MET A 1 -7.345 10.914 -0.476 1.00 0.00 O ATOM 5 CB MET A 1 -8.329 10.204 2.995 1.00 0.00 C ATOM 6 CG MET A 1 -9.653 10.442 3.754 1.00 0.00 C ATOM 7 SD MET A 1 -9.748 9.221 5.080 1.00 0.00 S ATOM 8 CE MET A 1 -11.187 9.825 5.972 1.00 0.00 C ATOM 0 H1 MET A 1 -8.269 7.810 1.353 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.372 8.634 0.170 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.815 8.580 1.772 1.00 0.00 H new ATOM 0 HA MET A 1 -9.458 9.743 1.196 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.809 9.377 3.478 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.706 11.089 3.121 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.685 11.453 4.161 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.504 10.343 3.080 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.383 9.178 6.827 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.999 10.840 6.321 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.053 9.824 5.310 1.00 0.00 H new ATOM 9 N GLU A 2 -7.997 12.356 1.122 1.00 0.00 N ATOM 10 CA GLU A 2 -7.732 13.598 0.316 1.00 0.00 C ATOM 11 C GLU A 2 -6.194 13.896 0.151 1.00 0.00 C ATOM 12 O GLU A 2 -5.516 13.268 -0.671 1.00 0.00 O ATOM 13 CB GLU A 2 -8.521 14.776 0.956 1.00 0.00 C ATOM 14 CG GLU A 2 -8.357 16.188 0.316 1.00 0.00 C ATOM 15 CD GLU A 2 -9.223 16.518 -0.888 1.00 0.00 C ATOM 16 OE1 GLU A 2 -9.553 15.629 -1.699 1.00 0.00 O ATOM 17 OE2 GLU A 2 -9.581 17.707 -1.011 1.00 0.00 O ATOM 0 H GLU A 2 -8.296 12.549 2.078 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.087 13.452 -0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.580 14.520 0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.228 14.846 2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.556 16.932 1.087 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.314 16.305 0.022 1.00 0.00 H new ATOM 18 N LEU A 3 -5.648 14.891 0.880 1.00 0.00 N ATOM 19 CA LEU A 3 -4.295 15.489 0.612 1.00 0.00 C ATOM 20 C LEU A 3 -3.179 14.408 0.347 1.00 0.00 C ATOM 21 O LEU A 3 -2.487 14.454 -0.673 1.00 0.00 O ATOM 22 CB LEU A 3 -3.887 16.409 1.806 1.00 0.00 C ATOM 23 CG LEU A 3 -4.231 17.921 1.724 1.00 0.00 C ATOM 24 CD1 LEU A 3 -5.639 18.191 1.162 1.00 0.00 C ATOM 25 CD2 LEU A 3 -4.127 18.550 3.123 1.00 0.00 C ATOM 0 H LEU A 3 -6.124 15.314 1.677 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.377 16.074 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.354 16.011 2.707 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.809 16.321 1.940 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.513 18.368 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.818 19.266 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.714 17.781 0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.383 17.718 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.369 19.611 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.826 18.056 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.112 18.430 3.501 1.00 0.00 H new ATOM 26 N LYS A 4 -2.967 13.476 1.299 1.00 0.00 N ATOM 27 CA LYS A 4 -2.051 12.290 1.193 1.00 0.00 C ATOM 28 C LYS A 4 -1.664 11.897 -0.282 1.00 0.00 C ATOM 29 O LYS A 4 -2.268 10.996 -0.876 1.00 0.00 O ATOM 30 CB LYS A 4 -2.721 11.093 1.943 1.00 0.00 C ATOM 31 CG LYS A 4 -2.815 11.275 3.482 1.00 0.00 C ATOM 32 CD LYS A 4 -4.198 10.921 4.062 1.00 0.00 C ATOM 33 CE LYS A 4 -4.930 9.904 3.167 1.00 0.00 C ATOM 34 NZ LYS A 4 -4.383 8.542 3.427 1.00 0.00 N ATOM 0 H LYS A 4 -3.440 13.518 2.202 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.102 12.560 1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.725 10.946 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.157 10.185 1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.059 10.651 3.960 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.579 12.309 3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.081 10.510 5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.799 11.826 4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.000 9.925 3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.802 10.167 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.874 7.850 2.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.366 8.529 3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.527 8.295 4.427 1.00 0.00 H new ATOM 35 N ALA A 5 -0.619 12.523 -0.861 1.00 0.00 N ATOM 36 CA ALA A 5 0.145 11.992 -2.046 1.00 0.00 C ATOM 37 C ALA A 5 1.671 11.731 -1.769 1.00 0.00 C ATOM 38 O ALA A 5 2.271 10.821 -2.355 1.00 0.00 O ATOM 39 CB ALA A 5 -0.078 12.985 -3.211 1.00 0.00 C ATOM 0 H ALA A 5 -0.266 13.420 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.236 11.002 -2.296 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.460 12.638 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.143 13.048 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.291 13.970 -2.925 1.00 0.00 H new ATOM 40 N SER A 6 2.285 12.462 -0.816 1.00 0.00 N ATOM 41 CA SER A 6 3.500 11.983 -0.073 1.00 0.00 C ATOM 42 C SER A 6 3.186 10.770 0.894 1.00 0.00 C ATOM 43 O SER A 6 4.025 10.336 1.687 1.00 0.00 O ATOM 44 CB SER A 6 4.160 13.162 0.690 1.00 0.00 C ATOM 45 OG SER A 6 3.647 13.323 2.015 1.00 0.00 O ATOM 0 H SER A 6 1.969 13.390 -0.533 1.00 0.00 H new ATOM 0 HA SER A 6 4.206 11.604 -0.812 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.237 12.999 0.740 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.003 14.084 0.130 1.00 0.00 H new ATOM 0 HG SER A 6 4.097 14.077 2.451 1.00 0.00 H new ATOM 46 N GLU A 7 1.978 10.182 0.773 1.00 0.00 N ATOM 47 CA GLU A 7 1.574 8.865 1.369 1.00 0.00 C ATOM 48 C GLU A 7 0.625 8.039 0.421 1.00 0.00 C ATOM 49 O GLU A 7 0.136 6.971 0.797 1.00 0.00 O ATOM 50 CB GLU A 7 0.978 9.200 2.779 1.00 0.00 C ATOM 51 CG GLU A 7 1.740 10.293 3.600 1.00 0.00 C ATOM 52 CD GLU A 7 1.342 10.486 5.052 1.00 0.00 C ATOM 53 OE1 GLU A 7 0.182 10.894 5.264 1.00 0.00 O ATOM 54 OE2 GLU A 7 2.146 10.240 5.975 1.00 0.00 O ATOM 0 H GLU A 7 1.222 10.615 0.242 1.00 0.00 H new ATOM 0 HA GLU A 7 2.422 8.191 1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.054 9.525 2.648 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.951 8.283 3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.803 10.054 3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.614 11.247 3.088 1.00 0.00 H new ATOM 55 N PHE A 8 0.315 8.559 -0.789 1.00 0.00 N ATOM 56 CA PHE A 8 -0.432 7.814 -1.861 1.00 0.00 C ATOM 57 C PHE A 8 0.431 6.699 -2.567 1.00 0.00 C ATOM 58 O PHE A 8 -0.106 5.768 -3.173 1.00 0.00 O ATOM 59 CB PHE A 8 -0.992 8.791 -2.947 1.00 0.00 C ATOM 60 CG PHE A 8 -2.330 8.405 -3.610 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.058 7.308 -3.136 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.796 9.101 -4.732 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.227 6.905 -3.776 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.967 8.697 -5.370 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.680 7.602 -4.896 1.00 0.00 C ATOM 0 H PHE A 8 0.571 9.508 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.255 7.319 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.111 9.774 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.242 8.893 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.710 6.770 -2.267 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.246 9.953 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.781 6.055 -3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.322 9.236 -6.236 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.586 7.291 -5.395 1.00 0.00 H new ATOM 66 N GLY A 9 1.773 6.840 -2.550 1.00 0.00 N ATOM 67 CA GLY A 9 2.725 5.725 -2.884 1.00 0.00 C ATOM 68 C GLY A 9 2.894 4.689 -1.700 1.00 0.00 C ATOM 69 O GLY A 9 3.001 3.477 -1.899 1.00 0.00 O ATOM 0 H GLY A 9 2.238 7.715 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.368 5.201 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.699 6.147 -3.134 1.00 0.00 H new ATOM 70 N VAL A 10 2.859 5.187 -0.445 1.00 0.00 N ATOM 71 CA VAL A 10 2.561 4.381 0.790 1.00 0.00 C ATOM 72 C VAL A 10 1.204 3.583 0.650 1.00 0.00 C ATOM 73 O VAL A 10 1.039 2.514 1.245 1.00 0.00 O ATOM 74 CB VAL A 10 2.589 5.309 2.068 1.00 0.00 C ATOM 75 CG1 VAL A 10 2.802 4.595 3.422 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.749 6.370 1.996 1.00 0.00 C ATOM 0 H VAL A 10 3.037 6.171 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 10 3.342 3.630 0.912 1.00 0.00 H new ATOM 0 HB VAL A 10 1.591 5.746 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.803 5.332 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.996 3.879 3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.757 4.070 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.733 6.988 2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.708 5.857 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.611 7.002 1.118 1.00 0.00 H new ATOM 77 N VAL A 11 0.218 4.132 -0.089 1.00 0.00 N ATOM 78 CA VAL A 11 -1.155 3.559 -0.252 1.00 0.00 C ATOM 79 C VAL A 11 -1.146 2.350 -1.257 1.00 0.00 C ATOM 80 O VAL A 11 -1.530 1.226 -0.928 1.00 0.00 O ATOM 81 CB VAL A 11 -2.230 4.667 -0.682 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.662 4.070 -0.730 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.297 5.805 0.364 1.00 0.00 C ATOM 0 H VAL A 11 0.346 5.003 -0.604 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.463 3.186 0.725 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.914 5.031 -1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.370 4.845 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.693 3.256 -1.454 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.931 3.689 0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.033 6.545 0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.585 5.394 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.319 6.279 0.449 1.00 0.00 H new ATOM 84 N LEU A 12 -0.808 2.617 -2.539 1.00 0.00 N ATOM 85 CA LEU A 12 -0.800 1.594 -3.638 1.00 0.00 C ATOM 86 C LEU A 12 0.353 0.538 -3.519 1.00 0.00 C ATOM 87 O LEU A 12 0.294 -0.564 -4.064 1.00 0.00 O ATOM 88 CB LEU A 12 -0.695 2.333 -5.025 1.00 0.00 C ATOM 89 CG LEU A 12 -1.683 3.526 -5.137 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.972 3.874 -6.592 1.00 0.00 C ATOM 91 CD2 LEU A 12 -3.093 3.114 -4.515 1.00 0.00 C ATOM 0 H LEU A 12 -0.531 3.547 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.732 1.036 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.324 2.694 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.894 1.623 -5.828 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.222 4.366 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.667 4.713 -6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.043 4.147 -7.092 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.414 3.012 -7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.785 3.953 -4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.495 2.259 -5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.964 2.848 -3.466 1.00 0.00 H new ATOM 92 N SER A 13 1.482 0.929 -2.876 1.00 0.00 N ATOM 93 CA SER A 13 2.509 -0.021 -2.335 1.00 0.00 C ATOM 94 C SER A 13 2.077 -0.776 -1.019 1.00 0.00 C ATOM 95 O SER A 13 2.559 -1.874 -0.729 1.00 0.00 O ATOM 96 CB SER A 13 3.848 0.728 -2.097 1.00 0.00 C ATOM 97 OG SER A 13 4.836 -0.084 -1.459 1.00 0.00 O ATOM 0 H SER A 13 1.714 1.909 -2.714 1.00 0.00 H new ATOM 0 HA SER A 13 2.626 -0.794 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.236 1.079 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.661 1.611 -1.485 1.00 0.00 H new ATOM 0 HG SER A 13 5.657 0.436 -1.335 1.00 0.00 H new ATOM 98 N VAL A 14 1.160 -0.170 -0.239 1.00 0.00 N ATOM 99 CA VAL A 14 0.337 -0.923 0.766 1.00 0.00 C ATOM 100 C VAL A 14 -0.588 -1.976 0.027 1.00 0.00 C ATOM 101 O VAL A 14 -0.784 -3.076 0.544 1.00 0.00 O ATOM 102 CB VAL A 14 -0.493 0.041 1.686 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.848 -0.572 2.188 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.230 0.490 2.981 1.00 0.00 C ATOM 0 H VAL A 14 0.961 0.830 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 14 1.015 -1.465 1.426 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.649 0.885 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.364 0.153 2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.475 -0.820 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.647 -1.475 2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.422 1.153 3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.474 -0.385 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.147 1.018 2.721 1.00 0.00 H new ATOM 105 N ASP A 15 -1.050 -1.632 -1.188 1.00 0.00 N ATOM 106 CA ASP A 15 -1.831 -2.537 -2.096 1.00 0.00 C ATOM 107 C ASP A 15 -0.926 -3.704 -2.665 1.00 0.00 C ATOM 108 O ASP A 15 -1.368 -4.831 -2.881 1.00 0.00 O ATOM 109 CB ASP A 15 -2.487 -1.652 -3.197 1.00 0.00 C ATOM 110 CG ASP A 15 -3.825 -0.990 -2.836 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.160 -0.911 -1.629 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.527 -0.522 -3.755 1.00 0.00 O ATOM 0 H ASP A 15 -0.897 -0.706 -1.587 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.624 -3.049 -1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.781 -0.868 -3.470 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.639 -2.267 -4.084 1.00 0.00 H new ATOM 113 N ALA A 16 0.379 -3.396 -2.901 1.00 0.00 N ATOM 114 CA ALA A 16 1.486 -4.406 -2.966 1.00 0.00 C ATOM 115 C ALA A 16 1.598 -5.311 -1.673 1.00 0.00 C ATOM 116 O ALA A 16 2.114 -6.428 -1.713 1.00 0.00 O ATOM 117 CB ALA A 16 2.809 -3.650 -3.246 1.00 0.00 C ATOM 0 H ALA A 16 0.699 -2.439 -3.053 1.00 0.00 H new ATOM 0 HA ALA A 16 1.265 -5.105 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.632 -4.363 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.730 -3.117 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.997 -2.937 -2.443 1.00 0.00 H new ATOM 118 N LEU A 17 1.169 -4.745 -0.526 1.00 0.00 N ATOM 119 CA LEU A 17 0.858 -5.529 0.718 1.00 0.00 C ATOM 120 C LEU A 17 -0.617 -6.043 0.865 1.00 0.00 C ATOM 121 O LEU A 17 -0.922 -6.781 1.808 1.00 0.00 O ATOM 122 CB LEU A 17 1.246 -4.640 1.959 1.00 0.00 C ATOM 123 CG LEU A 17 2.734 -4.169 1.887 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.159 -3.108 2.902 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.625 -5.445 2.105 1.00 0.00 C ATOM 0 H LEU A 17 1.025 -3.741 -0.422 1.00 0.00 H new ATOM 0 HA LEU A 17 1.446 -6.445 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.590 -3.770 2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.087 -5.206 2.877 1.00 0.00 H new ATOM 0 HG LEU A 17 2.857 -3.689 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.211 -2.863 2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.554 -2.211 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.015 -3.492 3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.678 -5.165 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.404 -5.881 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.412 -6.175 1.324 1.00 0.00 H new ATOM 126 N LYS A 18 -1.536 -5.729 -0.070 1.00 0.00 N ATOM 127 CA LYS A 18 -2.746 -6.569 -0.378 1.00 0.00 C ATOM 128 C LYS A 18 -2.362 -7.848 -1.236 1.00 0.00 C ATOM 129 O LYS A 18 -3.038 -8.874 -1.303 1.00 0.00 O ATOM 130 CB LYS A 18 -3.843 -5.677 -1.043 1.00 0.00 C ATOM 131 CG LYS A 18 -4.401 -4.620 -0.007 1.00 0.00 C ATOM 132 CD LYS A 18 -3.283 -3.760 0.596 1.00 0.00 C ATOM 133 CE LYS A 18 -3.605 -3.092 1.941 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.952 -3.528 2.400 1.00 0.00 N ATOM 0 H LYS A 18 -1.474 -4.887 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.164 -6.962 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.426 -5.162 -1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.658 -6.303 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.127 -3.975 -0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.929 -5.140 0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.399 -4.385 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.022 -2.982 -0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.852 -3.360 2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.578 -2.007 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.186 -3.050 3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.661 -3.281 1.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.952 -4.557 2.547 1.00 0.00 H new ATOM 135 N LEU A 19 -1.165 -7.790 -1.875 1.00 0.00 N ATOM 136 CA LEU A 19 -0.276 -8.908 -2.323 1.00 0.00 C ATOM 137 C LEU A 19 0.533 -9.562 -1.141 1.00 0.00 C ATOM 138 O LEU A 19 0.714 -10.779 -1.064 1.00 0.00 O ATOM 139 CB LEU A 19 0.689 -8.344 -3.434 1.00 0.00 C ATOM 140 CG LEU A 19 -0.106 -7.695 -4.632 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.755 -6.849 -5.574 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.771 -8.832 -5.434 1.00 0.00 C ATOM 0 H LEU A 19 -0.757 -6.886 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.895 -9.710 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.353 -7.600 -2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.319 -9.150 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.836 -7.010 -4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.131 -6.440 -6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.211 -6.032 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.536 -7.471 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.328 -8.410 -6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.004 -9.507 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.452 -9.384 -4.786 1.00 0.00 H new ATOM 143 N SER A 20 0.967 -8.718 -0.176 1.00 0.00 N ATOM 144 CA SER A 20 1.359 -9.167 1.207 1.00 0.00 C ATOM 145 C SER A 20 0.394 -10.330 1.691 1.00 0.00 C ATOM 146 O SER A 20 0.748 -11.282 2.385 1.00 0.00 O ATOM 147 CB SER A 20 1.335 -8.018 2.258 1.00 0.00 C ATOM 148 OG SER A 20 2.257 -8.204 3.331 1.00 0.00 O ATOM 0 H SER A 20 1.060 -7.712 -0.319 1.00 0.00 H new ATOM 0 HA SER A 20 2.388 -9.520 1.135 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.558 -7.075 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.328 -7.932 2.666 1.00 0.00 H new ATOM 0 HG SER A 20 2.192 -7.449 3.952 1.00 0.00 H new ATOM 149 N ARG A 21 -0.912 -10.182 1.343 1.00 0.00 N ATOM 150 CA ARG A 21 -2.082 -10.935 1.912 1.00 0.00 C ATOM 151 C ARG A 21 -2.497 -12.177 1.031 1.00 0.00 C ATOM 152 O ARG A 21 -2.587 -13.311 1.503 1.00 0.00 O ATOM 153 CB ARG A 21 -3.271 -9.934 2.045 1.00 0.00 C ATOM 154 CG ARG A 21 -2.763 -8.498 2.440 1.00 0.00 C ATOM 155 CD ARG A 21 -2.704 -8.281 3.955 1.00 0.00 C ATOM 156 NE ARG A 21 -3.814 -7.382 4.380 1.00 0.00 N ATOM 157 CZ ARG A 21 -4.707 -7.650 5.327 1.00 0.00 C ATOM 158 NH1 ARG A 21 -4.733 -8.766 6.000 1.00 0.00 N ATOM 159 NH2 ARG A 21 -5.601 -6.752 5.594 1.00 0.00 N ATOM 0 H ARG A 21 -1.199 -9.510 0.631 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.800 -11.341 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.815 -9.884 1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.971 -10.295 2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.771 -8.340 2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.421 -7.751 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.780 -9.238 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.744 -7.845 4.232 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.895 -6.484 3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.042 -9.492 5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.444 -8.913 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.606 -5.869 5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.300 -6.927 6.315 1.00 0.00 H new ATOM 160 N GLN A 22 -2.813 -11.906 -0.259 1.00 0.00 N ATOM 161 CA GLN A 22 -3.225 -12.929 -1.273 1.00 0.00 C ATOM 162 C GLN A 22 -2.453 -14.298 -1.093 1.00 0.00 C ATOM 163 O GLN A 22 -2.838 -15.193 -0.340 1.00 0.00 O ATOM 164 CB GLN A 22 -3.019 -12.285 -2.682 1.00 0.00 C ATOM 165 CG GLN A 22 -3.839 -10.982 -2.940 1.00 0.00 C ATOM 166 CD GLN A 22 -4.445 -10.706 -4.324 1.00 0.00 C ATOM 167 OE1 GLN A 22 -3.803 -10.936 -5.339 1.00 0.00 O ATOM 168 NE2 GLN A 22 -5.655 -10.226 -4.467 1.00 0.00 N ATOM 0 H GLN A 22 -2.791 -10.959 -0.638 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.273 -13.198 -1.143 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.960 -12.061 -2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.284 -13.019 -3.442 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.658 -10.969 -2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.190 -10.140 -2.699 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.223 -10.021 -3.645 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.030 -10.057 -5.401 1.00 0.00 H new ATOM 169 N SER A 23 -1.290 -14.393 -1.780 1.00 0.00 N ATOM 170 CA SER A 23 -0.480 -15.647 -1.928 1.00 0.00 C ATOM 171 C SER A 23 -1.312 -16.911 -2.393 1.00 0.00 C ATOM 172 O SER A 23 -2.547 -16.875 -2.327 1.00 0.00 O ATOM 173 CB SER A 23 0.253 -15.941 -0.586 1.00 0.00 C ATOM 174 OG SER A 23 0.096 -17.293 -0.153 1.00 0.00 O ATOM 0 H SER A 23 -0.873 -13.594 -2.258 1.00 0.00 H new ATOM 0 HA SER A 23 0.235 -15.465 -2.730 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.315 -15.723 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.128 -15.271 0.185 1.00 0.00 H new ATOM 0 HG SER A 23 0.576 -17.424 0.691 1.00 0.00 H new ATOM 175 N PRO A 24 -0.725 -18.047 -2.879 1.00 0.00 N ATOM 176 CA PRO A 24 -1.481 -19.276 -3.283 1.00 0.00 C ATOM 177 C PRO A 24 -2.223 -20.013 -2.104 1.00 0.00 C ATOM 178 O PRO A 24 -2.838 -19.406 -1.224 1.00 0.00 O ATOM 179 CB PRO A 24 -0.377 -20.152 -3.958 1.00 0.00 C ATOM 180 CG PRO A 24 0.623 -19.073 -4.457 1.00 0.00 C ATOM 181 CD PRO A 24 0.734 -18.235 -3.155 1.00 0.00 C ATOM 0 HA PRO A 24 -2.316 -19.041 -3.944 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.085 -20.843 -3.253 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.774 -20.751 -4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 24 1.578 -19.495 -4.770 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.238 -18.497 -5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 24 1.250 -18.765 -2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.260 -17.292 -3.304 1.00 0.00 H new ATOM 182 N LEU A 25 -2.205 -21.363 -2.133 1.00 0.00 N ATOM 183 CA LEU A 25 -3.061 -22.269 -1.292 1.00 0.00 C ATOM 184 C LEU A 25 -2.395 -22.706 0.065 1.00 0.00 C ATOM 185 O LEU A 25 -1.262 -23.202 0.079 1.00 0.00 O ATOM 186 CB LEU A 25 -3.459 -23.528 -2.135 1.00 0.00 C ATOM 187 CG LEU A 25 -3.573 -23.355 -3.673 1.00 0.00 C ATOM 188 CD1 LEU A 25 -4.083 -21.958 -4.091 1.00 0.00 C ATOM 189 CD2 LEU A 25 -2.208 -23.594 -4.336 1.00 0.00 C ATOM 0 H LEU A 25 -1.583 -21.880 -2.754 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.945 -21.696 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.726 -24.310 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.418 -23.890 -1.765 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.304 -24.092 -4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.140 -21.902 -5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.073 -21.790 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.396 -21.195 -3.724 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.301 -23.470 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.485 -22.876 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.868 -24.606 -4.115 1.00 0.00 H new ATOM 190 N GLY A 26 -3.081 -22.519 1.210 1.00 0.00 N ATOM 191 CA GLY A 26 -2.519 -22.774 2.583 1.00 0.00 C ATOM 192 C GLY A 26 -3.097 -24.058 3.286 1.00 0.00 C ATOM 193 O GLY A 26 -4.219 -24.042 3.807 1.00 0.00 O ATOM 0 H GLY A 26 -4.045 -22.186 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.436 -22.870 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.719 -21.907 3.213 1.00 0.00 H new HETATM 194 N NH2 A 27 -2.316 -25.156 3.361 1.00 0.00 N TER 195 NH2 A 27