USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 192 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 Set 1.1: A 9 LYS NZ :NH3+ -119:sc= -0.0176 (180deg=0) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 163:sc= -0.769 (180deg=-1.22) USER MOD Single : A 1 ALA N :NH3+ 139:sc= -0.279 (180deg=-0.57) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -110:sc= -2.97! (180deg=-6.37!) USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.318) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0363 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.713 15.636 2.011 1.00 0.00 N ATOM 2 CA ALA A 1 -4.639 14.617 1.870 1.00 0.00 C ATOM 3 C ALA A 1 -4.999 13.335 2.619 1.00 0.00 C ATOM 4 O ALA A 1 -5.329 13.367 3.804 1.00 0.00 O ATOM 5 CB ALA A 1 -3.316 15.175 2.378 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.286 16.573 2.157 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.293 15.651 1.148 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.313 15.398 2.827 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.536 14.373 0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.537 14.420 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.048 16.059 1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.415 15.446 3.429 1.00 0.00 H new ATOM 13 N LEU A 2 -4.928 12.205 1.920 1.00 0.00 N ATOM 14 CA LEU A 2 -5.243 10.912 2.522 1.00 0.00 C ATOM 15 C LEU A 2 -4.834 9.760 1.611 1.00 0.00 C ATOM 16 O LEU A 2 -4.396 8.706 2.073 1.00 0.00 O ATOM 17 CB LEU A 2 -6.738 10.819 2.845 1.00 0.00 C ATOM 18 CG LEU A 2 -7.669 11.473 1.819 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.970 10.692 1.704 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.947 12.921 2.195 1.00 0.00 C ATOM 0 H LEU A 2 -4.656 12.158 0.938 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.673 10.832 3.448 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.008 9.767 2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.913 11.281 3.817 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.173 11.460 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.619 11.171 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.755 9.672 1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.470 10.673 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.610 13.368 1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.421 12.958 3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.009 13.476 2.225 1.00 0.00 H new ATOM 32 N TYR A 3 -4.972 9.961 0.313 1.00 0.00 N ATOM 33 CA TYR A 3 -4.610 8.926 -0.646 1.00 0.00 C ATOM 34 C TYR A 3 -3.204 8.428 -0.391 1.00 0.00 C ATOM 35 O TYR A 3 -2.880 7.278 -0.684 1.00 0.00 O ATOM 36 CB TYR A 3 -4.747 9.437 -2.078 1.00 0.00 C ATOM 37 CG TYR A 3 -6.123 9.969 -2.398 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.185 9.771 -1.525 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.362 10.666 -3.572 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.444 10.251 -1.811 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.621 11.151 -3.869 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.660 10.942 -2.985 1.00 0.00 C ATOM 43 OH TYR A 3 -9.917 11.422 -3.277 1.00 0.00 O ATOM 0 H TYR A 3 -5.328 10.822 -0.101 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.299 8.091 -0.516 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.013 10.225 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.509 8.628 -2.769 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.021 9.230 -0.605 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.551 10.833 -4.266 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.258 10.087 -1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.791 11.691 -4.789 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.898 11.886 -4.140 1.00 0.00 H new ATOM 53 N LYS A 4 -2.380 9.286 0.192 1.00 0.00 N ATOM 54 CA LYS A 4 -1.023 8.904 0.524 1.00 0.00 C ATOM 55 C LYS A 4 -1.082 7.671 1.394 1.00 0.00 C ATOM 56 O LYS A 4 -0.321 6.719 1.238 1.00 0.00 O ATOM 57 CB LYS A 4 -0.291 10.071 1.205 1.00 0.00 C ATOM 58 CG LYS A 4 -0.150 9.956 2.725 1.00 0.00 C ATOM 59 CD LYS A 4 -1.405 10.398 3.482 1.00 0.00 C ATOM 60 CE LYS A 4 -2.067 11.624 2.863 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.093 12.723 2.633 1.00 0.00 N ATOM 0 H LYS A 4 -2.628 10.243 0.442 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.454 8.669 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.705 10.158 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.821 10.995 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.078 8.922 2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.696 10.561 3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.120 9.576 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.142 10.617 4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.532 11.347 1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.864 11.976 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.285 13.501 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.127 12.369 2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.184 13.069 1.656 1.00 0.00 H new ATOM 75 N LYS A 5 -2.054 7.666 2.268 1.00 0.00 N ATOM 76 CA LYS A 5 -2.276 6.530 3.111 1.00 0.00 C ATOM 77 C LYS A 5 -2.542 5.339 2.214 1.00 0.00 C ATOM 78 O LYS A 5 -2.006 4.251 2.399 1.00 0.00 O ATOM 79 CB LYS A 5 -3.476 6.786 4.017 1.00 0.00 C ATOM 80 CG LYS A 5 -4.127 5.519 4.528 1.00 0.00 C ATOM 81 CD LYS A 5 -5.545 5.781 5.015 1.00 0.00 C ATOM 82 CE LYS A 5 -5.589 6.016 6.516 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.134 7.386 6.878 1.00 0.00 N ATOM 0 H LYS A 5 -2.703 8.439 2.412 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.408 6.342 3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.158 7.390 4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.216 7.370 3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.145 4.772 3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.532 5.105 5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.953 6.650 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.180 4.932 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.606 5.864 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.960 5.280 7.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.442 7.610 7.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.096 7.432 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.545 8.075 6.216 1.00 0.00 H new ATOM 97 N PHE A 6 -3.382 5.574 1.229 1.00 0.00 N ATOM 98 CA PHE A 6 -3.740 4.529 0.287 1.00 0.00 C ATOM 99 C PHE A 6 -2.505 3.969 -0.403 1.00 0.00 C ATOM 100 O PHE A 6 -2.534 2.854 -0.912 1.00 0.00 O ATOM 101 CB PHE A 6 -4.753 5.031 -0.754 1.00 0.00 C ATOM 102 CG PHE A 6 -5.953 5.751 -0.184 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.151 5.866 1.188 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.887 6.319 -1.036 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.252 6.531 1.690 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.990 6.984 -0.536 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.171 7.091 0.830 1.00 0.00 C ATOM 0 H PHE A 6 -3.830 6.474 1.058 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.211 3.728 0.856 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.240 5.701 -1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.103 4.180 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.435 5.430 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.751 6.241 -2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.393 6.612 2.758 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.710 7.420 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.031 7.613 1.222 1.00 0.00 H new ATOM 117 N LYS A 7 -1.407 4.723 -0.393 1.00 0.00 N ATOM 118 CA LYS A 7 -0.181 4.235 -1.000 1.00 0.00 C ATOM 119 C LYS A 7 0.414 3.166 -0.110 1.00 0.00 C ATOM 120 O LYS A 7 0.967 2.182 -0.590 1.00 0.00 O ATOM 121 CB LYS A 7 0.832 5.356 -1.239 1.00 0.00 C ATOM 122 CG LYS A 7 1.611 5.765 0.001 1.00 0.00 C ATOM 123 CD LYS A 7 2.900 4.980 0.152 1.00 0.00 C ATOM 124 CE LYS A 7 3.014 4.378 1.545 1.00 0.00 C ATOM 125 NZ LYS A 7 4.039 5.068 2.373 1.00 0.00 N ATOM 0 H LYS A 7 -1.345 5.653 0.020 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.424 3.818 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.536 5.037 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.307 6.228 -1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.840 6.830 -0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.990 5.614 0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.936 4.187 -0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.752 5.634 -0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.047 4.436 2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.267 3.321 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.082 4.625 3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.968 4.991 1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.785 6.071 2.475 1.00 0.00 H new ATOM 139 N LYS A 8 0.276 3.357 1.197 1.00 0.00 N ATOM 140 CA LYS A 8 0.786 2.374 2.149 1.00 0.00 C ATOM 141 C LYS A 8 0.164 1.015 1.858 1.00 0.00 C ATOM 142 O LYS A 8 0.840 -0.023 1.848 1.00 0.00 O ATOM 143 CB LYS A 8 0.505 2.811 3.600 1.00 0.00 C ATOM 144 CG LYS A 8 -0.926 2.577 4.087 1.00 0.00 C ATOM 145 CD LYS A 8 -1.203 1.115 4.391 1.00 0.00 C ATOM 146 CE LYS A 8 -1.626 0.910 5.836 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.022 1.367 6.075 1.00 0.00 N ATOM 0 H LYS A 8 -0.176 4.169 1.618 1.00 0.00 H new ATOM 0 HA LYS A 8 1.868 2.300 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.188 2.278 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.734 3.873 3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.104 3.171 4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.627 2.927 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.986 0.748 3.727 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.309 0.525 4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.540 -0.146 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.948 1.454 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.273 1.210 7.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.098 2.380 5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.672 0.830 5.466 1.00 0.00 H new ATOM 161 N LYS A 9 -1.129 1.050 1.601 1.00 0.00 N ATOM 162 CA LYS A 9 -1.883 -0.155 1.288 1.00 0.00 C ATOM 163 C LYS A 9 -1.732 -0.501 -0.180 1.00 0.00 C ATOM 164 O LYS A 9 -1.754 -1.668 -0.562 1.00 0.00 O ATOM 165 CB LYS A 9 -3.362 0.033 1.638 1.00 0.00 C ATOM 166 CG LYS A 9 -3.882 -0.952 2.673 1.00 0.00 C ATOM 167 CD LYS A 9 -4.127 -2.327 2.069 1.00 0.00 C ATOM 168 CE LYS A 9 -5.036 -2.258 0.849 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.789 -3.526 0.642 1.00 0.00 N ATOM 0 H LYS A 9 -1.685 1.905 1.602 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.487 -0.977 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.511 1.047 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.955 -0.064 0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.164 -1.036 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.809 -0.573 3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.174 -2.774 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.575 -2.978 2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.739 -1.434 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.438 -2.043 -0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.537 -3.933 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.547 -4.201 1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.810 -3.331 0.667 1.00 0.00 H new ATOM 183 N LEU A 10 -1.545 0.519 -0.995 1.00 0.00 N ATOM 184 CA LEU A 10 -1.353 0.312 -2.414 1.00 0.00 C ATOM 185 C LEU A 10 0.103 -0.024 -2.681 1.00 0.00 C ATOM 186 O LEU A 10 0.498 -0.243 -3.818 1.00 0.00 O ATOM 187 CB LEU A 10 -1.774 1.554 -3.196 1.00 0.00 C ATOM 188 CG LEU A 10 -1.912 1.353 -4.701 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.381 1.270 -5.090 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.222 2.483 -5.450 1.00 0.00 C ATOM 0 H LEU A 10 -1.522 1.495 -0.699 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.976 -0.519 -2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.728 1.906 -2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.044 2.343 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.430 0.414 -4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.465 1.126 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.847 0.430 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.885 2.194 -4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.329 2.326 -6.523 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.678 3.434 -5.175 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.164 2.500 -5.189 1.00 0.00 H new ATOM 202 N LEU A 11 0.882 -0.068 -1.605 1.00 0.00 N ATOM 203 CA LEU A 11 2.295 -0.389 -1.674 1.00 0.00 C ATOM 204 C LEU A 11 2.501 -1.876 -1.521 1.00 0.00 C ATOM 205 O LEU A 11 3.102 -2.525 -2.377 1.00 0.00 O ATOM 206 CB LEU A 11 3.070 0.360 -0.586 1.00 0.00 C ATOM 207 CG LEU A 11 3.804 1.615 -1.050 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.785 2.078 0.016 1.00 0.00 C ATOM 209 CD2 LEU A 11 4.528 1.362 -2.367 1.00 0.00 C ATOM 0 H LEU A 11 0.546 0.119 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 11 2.671 -0.077 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.374 0.639 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.796 -0.323 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 11 3.068 2.403 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.301 2.974 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.244 2.302 0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.514 1.290 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.044 2.270 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.253 0.559 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.805 1.075 -3.131 1.00 0.00 H new ATOM 221 N LYS A 12 1.986 -2.420 -0.430 1.00 0.00 N ATOM 222 CA LYS A 12 2.109 -3.854 -0.194 1.00 0.00 C ATOM 223 C LYS A 12 1.424 -4.600 -1.333 1.00 0.00 C ATOM 224 O LYS A 12 1.981 -5.549 -1.918 1.00 0.00 O ATOM 225 CB LYS A 12 1.522 -4.234 1.182 1.00 0.00 C ATOM 226 CG LYS A 12 0.138 -4.879 1.151 1.00 0.00 C ATOM 227 CD LYS A 12 -0.964 -3.840 1.092 1.00 0.00 C ATOM 228 CE LYS A 12 -2.175 -4.350 0.325 1.00 0.00 C ATOM 229 NZ LYS A 12 -3.062 -5.187 1.178 1.00 0.00 N ATOM 0 H LYS A 12 1.487 -1.904 0.295 1.00 0.00 H new ATOM 0 HA LYS A 12 3.161 -4.139 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.212 -4.919 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.471 -3.335 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.063 -5.538 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.006 -5.500 2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.262 -3.567 2.104 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.586 -2.935 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.740 -3.504 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.841 -4.933 -0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.995 -5.275 0.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.643 -6.132 1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.169 -4.740 2.111 1.00 0.00 H new ATOM 243 N SER A 13 0.221 -4.120 -1.657 1.00 0.00 N ATOM 244 CA SER A 13 -0.582 -4.670 -2.734 1.00 0.00 C ATOM 245 C SER A 13 0.114 -4.442 -4.059 1.00 0.00 C ATOM 246 O SER A 13 0.214 -5.347 -4.887 1.00 0.00 O ATOM 247 CB SER A 13 -1.956 -4.004 -2.764 1.00 0.00 C ATOM 248 OG SER A 13 -2.995 -4.964 -2.701 1.00 0.00 O ATOM 0 H SER A 13 -0.218 -3.336 -1.174 1.00 0.00 H new ATOM 0 HA SER A 13 -0.707 -5.739 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.046 -3.313 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.057 -3.415 -3.676 1.00 0.00 H new ATOM 0 HG SER A 13 -3.863 -4.509 -2.720 1.00 0.00 H new ATOM 254 N LEU A 14 0.597 -3.214 -4.245 1.00 0.00 N ATOM 255 CA LEU A 14 1.300 -2.835 -5.464 1.00 0.00 C ATOM 256 C LEU A 14 2.179 -3.975 -5.946 1.00 0.00 C ATOM 257 O LEU A 14 2.048 -4.439 -7.078 1.00 0.00 O ATOM 258 CB LEU A 14 2.141 -1.578 -5.197 1.00 0.00 C ATOM 259 CG LEU A 14 3.555 -1.549 -5.796 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.787 -0.260 -6.571 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.598 -1.699 -4.699 1.00 0.00 C ATOM 0 H LEU A 14 0.512 -2.462 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 14 0.573 -2.618 -6.246 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.593 -0.716 -5.578 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.227 -1.450 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 14 3.650 -2.387 -6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.795 -0.261 -6.986 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.061 -0.187 -7.381 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.672 0.593 -5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.595 -1.677 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.497 -0.880 -3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.450 -2.648 -4.184 1.00 0.00 H new ATOM 273 N LYS A 15 3.081 -4.415 -5.084 1.00 0.00 N ATOM 274 CA LYS A 15 3.980 -5.491 -5.443 1.00 0.00 C ATOM 275 C LYS A 15 3.422 -6.864 -5.070 1.00 0.00 C ATOM 276 O LYS A 15 2.875 -7.566 -5.922 1.00 0.00 O ATOM 277 CB LYS A 15 5.349 -5.277 -4.797 1.00 0.00 C ATOM 278 CG LYS A 15 6.419 -6.214 -5.331 1.00 0.00 C ATOM 279 CD LYS A 15 6.758 -7.302 -4.326 1.00 0.00 C ATOM 280 CE LYS A 15 6.742 -8.679 -4.970 1.00 0.00 C ATOM 281 NZ LYS A 15 7.886 -9.514 -4.515 1.00 0.00 N ATOM 0 H LYS A 15 3.207 -4.046 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 15 4.088 -5.473 -6.528 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.663 -4.246 -4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.260 -5.415 -3.719 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.075 -6.669 -6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.317 -5.644 -5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.742 -7.110 -3.899 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.043 -7.275 -3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.806 -9.182 -4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.777 -8.574 -6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.841 -10.445 -4.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.780 -9.046 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.838 -9.636 -3.483 1.00 0.00 H new ATOM 295 N ARG A 16 3.569 -7.260 -3.804 1.00 0.00 N ATOM 296 CA ARG A 16 3.083 -8.561 -3.360 1.00 0.00 C ATOM 297 C ARG A 16 1.690 -8.499 -2.749 1.00 0.00 C ATOM 298 O ARG A 16 0.694 -8.829 -3.392 1.00 0.00 O ATOM 299 CB ARG A 16 4.082 -9.211 -2.395 1.00 0.00 C ATOM 300 CG ARG A 16 4.273 -10.698 -2.647 1.00 0.00 C ATOM 301 CD ARG A 16 3.085 -11.499 -2.141 1.00 0.00 C ATOM 302 NE ARG A 16 3.180 -11.771 -0.709 1.00 0.00 N ATOM 303 CZ ARG A 16 3.970 -12.706 -0.186 1.00 0.00 C ATOM 304 NH1 ARG A 16 4.703 -13.480 -0.978 1.00 0.00 N ATOM 305 NH2 ARG A 16 4.021 -12.872 1.129 1.00 0.00 N ATOM 0 H ARG A 16 4.017 -6.702 -3.077 1.00 0.00 H new ATOM 0 HA ARG A 16 2.998 -9.185 -4.250 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.044 -8.707 -2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.738 -9.063 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.406 -10.874 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.182 -11.039 -2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.165 -10.952 -2.346 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.024 -12.441 -2.686 1.00 0.00 H new ATOM 0 HE ARG A 16 2.609 -11.213 -0.074 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.662 -13.359 -1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.307 -14.196 -0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.455 -12.283 1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.626 -13.589 1.529 1.00 0.00 H new ATOM 319 N LEU A 17 1.657 -8.088 -1.482 1.00 0.00 N ATOM 320 CA LEU A 17 0.430 -7.982 -0.694 1.00 0.00 C ATOM 321 C LEU A 17 0.763 -8.098 0.799 1.00 0.00 C ATOM 322 O LEU A 17 0.007 -7.634 1.652 1.00 0.00 O ATOM 323 CB LEU A 17 -0.590 -9.055 -1.112 1.00 0.00 C ATOM 324 CG LEU A 17 -1.398 -9.710 0.020 1.00 0.00 C ATOM 325 CD1 LEU A 17 -2.323 -8.698 0.679 1.00 0.00 C ATOM 326 CD2 LEU A 17 -2.197 -10.895 -0.506 1.00 0.00 C ATOM 0 H LEU A 17 2.494 -7.815 -0.967 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.023 -7.008 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.291 -8.604 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.059 -9.840 -1.650 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.695 -10.072 0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.885 -9.184 1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.732 -7.882 1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.016 -8.301 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.762 -11.344 0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.886 -10.555 -1.279 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.516 -11.635 -0.927 1.00 0.00 H new ATOM 338 N GLY A 18 1.905 -8.716 1.099 1.00 0.00 N ATOM 339 CA GLY A 18 2.329 -8.878 2.480 1.00 0.00 C ATOM 340 C GLY A 18 3.768 -9.350 2.593 1.00 0.00 C ATOM 341 O GLY A 18 4.558 -8.766 3.332 1.00 99.99 O ATOM 0 H GLY A 18 2.545 -9.108 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.219 -7.929 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.675 -9.595 2.976 1.00 0.00 H new TER 345 GLY A 18