USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 221 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 LEU N :NH3+ -126:sc= -3.95! (180deg=-5.82!) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.205 (180deg=-0.884) USER MOD Single : A 9 SER OG : rot -177:sc= -2! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0.23 (180deg=0.181) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.664) USER MOD Single : A 22 GLN : amide:sc= -0.0119 X(o=-0.012,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -16.719 1.796 3.184 1.00 0.00 N ATOM 2 CA LEU A 1 -16.277 0.437 3.607 1.00 0.00 C ATOM 3 C LEU A 1 -14.766 0.444 3.825 1.00 0.00 C ATOM 4 O LEU A 1 -14.084 1.410 3.485 1.00 0.00 O ATOM 5 CB LEU A 1 -16.646 -0.577 2.520 1.00 0.00 C ATOM 6 CG LEU A 1 -18.130 -0.936 2.629 1.00 0.00 C ATOM 7 CD1 LEU A 1 -18.969 0.344 2.661 1.00 0.00 C ATOM 8 CD2 LEU A 1 -18.537 -1.780 1.419 1.00 0.00 C ATOM 0 H1 LEU A 1 -17.477 2.127 3.815 1.00 0.00 H new ATOM 0 H2 LEU A 1 -15.915 2.454 3.234 1.00 0.00 H new ATOM 0 H3 LEU A 1 -17.074 1.757 2.207 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.772 0.159 4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.434 -0.161 1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.037 -1.475 2.625 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.299 -1.502 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -20.025 0.085 2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -18.679 0.948 3.521 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -18.801 0.912 1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -19.594 -2.037 1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -18.366 -1.212 0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -17.942 -2.693 1.395 1.00 0.00 H new ATOM 22 N LEU A 2 -14.251 -0.640 4.398 1.00 0.00 N ATOM 23 CA LEU A 2 -12.820 -0.748 4.661 1.00 0.00 C ATOM 24 C LEU A 2 -12.025 -0.740 3.367 1.00 0.00 C ATOM 25 O LEU A 2 -11.130 0.076 3.171 1.00 0.00 O ATOM 26 CB LEU A 2 -12.518 -2.044 5.400 1.00 0.00 C ATOM 27 CG LEU A 2 -11.008 -2.132 5.635 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.716 -2.431 7.108 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.409 -3.230 4.764 1.00 0.00 C ATOM 0 H LEU A 2 -14.799 -1.450 4.687 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.532 0.110 5.269 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.051 -2.070 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.861 -2.900 4.818 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.559 -1.175 5.371 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.638 -2.491 7.260 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.127 -1.635 7.729 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.175 -3.380 7.384 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.334 -3.286 4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.868 -4.186 5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.596 -3.004 3.714 1.00 0.00 H new ATOM 41 N GLY A 3 -12.351 -1.675 2.501 1.00 0.00 N ATOM 42 CA GLY A 3 -11.659 -1.800 1.222 1.00 0.00 C ATOM 43 C GLY A 3 -11.280 -0.423 0.685 1.00 0.00 C ATOM 44 O GLY A 3 -10.219 -0.253 0.082 1.00 0.00 O ATOM 0 H GLY A 3 -13.089 -2.362 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.763 -2.409 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.298 -2.314 0.504 1.00 0.00 H new ATOM 48 N ASP A 4 -12.136 0.564 0.934 1.00 0.00 N ATOM 49 CA ASP A 4 -11.852 1.924 0.494 1.00 0.00 C ATOM 50 C ASP A 4 -10.593 2.422 1.197 1.00 0.00 C ATOM 51 O ASP A 4 -9.732 3.052 0.584 1.00 0.00 O ATOM 52 CB ASP A 4 -13.029 2.842 0.823 1.00 0.00 C ATOM 53 CG ASP A 4 -14.309 2.289 0.205 1.00 0.00 C ATOM 54 OD1 ASP A 4 -14.536 2.542 -0.967 1.00 0.00 O ATOM 55 OD2 ASP A 4 -15.044 1.621 0.913 1.00 0.00 O ATOM 0 H ASP A 4 -13.019 0.450 1.431 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.698 1.931 -0.585 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.144 2.927 1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.836 3.845 0.443 1.00 0.00 H new ATOM 60 N PHE A 5 -10.490 2.108 2.486 1.00 0.00 N ATOM 61 CA PHE A 5 -9.326 2.497 3.274 1.00 0.00 C ATOM 62 C PHE A 5 -8.067 1.980 2.607 1.00 0.00 C ATOM 63 O PHE A 5 -7.090 2.708 2.432 1.00 0.00 O ATOM 64 CB PHE A 5 -9.438 1.909 4.694 1.00 0.00 C ATOM 65 CG PHE A 5 -8.180 1.150 5.066 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.011 -0.185 4.669 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.184 1.784 5.817 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.847 -0.878 5.022 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.020 1.091 6.169 1.00 0.00 C ATOM 70 CZ PHE A 5 -5.852 -0.241 5.772 1.00 0.00 C ATOM 0 H PHE A 5 -11.197 1.587 3.005 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.282 3.584 3.339 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.609 2.711 5.412 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.299 1.243 4.749 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.779 -0.678 4.091 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.314 2.811 6.126 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.717 -1.905 4.715 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.252 1.584 6.747 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.955 -0.777 6.044 1.00 0.00 H new ATOM 80 N PHE A 6 -8.103 0.706 2.248 1.00 0.00 N ATOM 81 CA PHE A 6 -6.960 0.074 1.612 1.00 0.00 C ATOM 82 C PHE A 6 -6.479 0.902 0.427 1.00 0.00 C ATOM 83 O PHE A 6 -5.291 1.190 0.307 1.00 0.00 O ATOM 84 CB PHE A 6 -7.339 -1.336 1.142 1.00 0.00 C ATOM 85 CG PHE A 6 -6.835 -2.361 2.132 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.469 -2.434 2.433 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.733 -3.245 2.741 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.002 -3.390 3.341 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.266 -4.201 3.652 1.00 0.00 C ATOM 90 CZ PHE A 6 -5.900 -4.275 3.951 1.00 0.00 C ATOM 0 H PHE A 6 -8.907 0.093 2.386 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.151 0.007 2.340 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.421 -1.417 1.041 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.912 -1.528 0.158 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.776 -1.752 1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.786 -3.190 2.508 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.948 -3.446 3.572 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.960 -4.881 4.124 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.539 -5.014 4.651 1.00 0.00 H new ATOM 100 N ARG A 7 -7.403 1.285 -0.444 1.00 0.00 N ATOM 101 CA ARG A 7 -7.038 2.081 -1.609 1.00 0.00 C ATOM 102 C ARG A 7 -6.215 3.291 -1.181 1.00 0.00 C ATOM 103 O ARG A 7 -5.133 3.543 -1.716 1.00 0.00 O ATOM 104 CB ARG A 7 -8.297 2.547 -2.345 1.00 0.00 C ATOM 105 CG ARG A 7 -8.977 1.349 -3.011 1.00 0.00 C ATOM 106 CD ARG A 7 -10.075 1.846 -3.954 1.00 0.00 C ATOM 107 NE ARG A 7 -11.098 2.565 -3.205 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.969 3.359 -3.820 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.916 3.507 -5.116 1.00 0.00 N ATOM 110 NH2 ARG A 7 -12.877 3.991 -3.128 1.00 0.00 N ATOM 0 H ARG A 7 -8.396 1.062 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.441 1.463 -2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.983 3.025 -1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.036 3.293 -3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.244 0.763 -3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.403 0.692 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.644 2.499 -4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.524 1.002 -4.477 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.146 2.457 -2.192 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.206 3.013 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.584 4.116 -5.587 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.918 3.876 -2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.545 4.600 -3.600 1.00 0.00 H new ATOM 124 N LYS A 8 -6.731 4.029 -0.206 1.00 0.00 N ATOM 125 CA LYS A 8 -6.037 5.207 0.296 1.00 0.00 C ATOM 126 C LYS A 8 -4.758 4.803 1.025 1.00 0.00 C ATOM 127 O LYS A 8 -3.741 5.491 0.942 1.00 0.00 O ATOM 128 CB LYS A 8 -6.952 5.976 1.252 1.00 0.00 C ATOM 129 CG LYS A 8 -6.309 7.313 1.624 1.00 0.00 C ATOM 130 CD LYS A 8 -7.085 7.944 2.782 1.00 0.00 C ATOM 131 CE LYS A 8 -6.531 9.342 3.068 1.00 0.00 C ATOM 132 NZ LYS A 8 -5.041 9.289 3.095 1.00 0.00 N ATOM 0 H LYS A 8 -7.622 3.834 0.250 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.773 5.844 -0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.921 6.146 0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.132 5.386 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.268 7.162 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.310 7.982 0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.144 8.005 2.533 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.002 7.320 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.867 10.042 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.910 9.707 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.672 10.133 3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.733 8.437 3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.677 9.260 2.121 1.00 0.00 H new ATOM 146 N SER A 9 -4.820 3.687 1.744 1.00 0.00 N ATOM 147 CA SER A 9 -3.662 3.207 2.488 1.00 0.00 C ATOM 148 C SER A 9 -2.609 2.625 1.550 1.00 0.00 C ATOM 149 O SER A 9 -1.436 2.987 1.621 1.00 0.00 O ATOM 150 CB SER A 9 -4.098 2.139 3.492 1.00 0.00 C ATOM 151 OG SER A 9 -5.308 2.548 4.116 1.00 0.00 O ATOM 0 H SER A 9 -5.652 3.103 1.827 1.00 0.00 H new ATOM 0 HA SER A 9 -3.223 4.053 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.241 1.184 2.986 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.321 1.989 4.242 1.00 0.00 H new ATOM 0 HG SER A 9 -5.568 1.887 4.791 1.00 0.00 H new ATOM 157 N LYS A 10 -3.030 1.722 0.669 1.00 0.00 N ATOM 158 CA LYS A 10 -2.099 1.104 -0.268 1.00 0.00 C ATOM 159 C LYS A 10 -1.304 2.177 -1.006 1.00 0.00 C ATOM 160 O LYS A 10 -0.119 1.999 -1.283 1.00 0.00 O ATOM 161 CB LYS A 10 -2.858 0.219 -1.268 1.00 0.00 C ATOM 162 CG LYS A 10 -2.861 -1.233 -0.773 1.00 0.00 C ATOM 163 CD LYS A 10 -3.977 -2.017 -1.469 1.00 0.00 C ATOM 164 CE LYS A 10 -3.667 -3.514 -1.409 1.00 0.00 C ATOM 165 NZ LYS A 10 -4.857 -4.288 -1.864 1.00 0.00 N ATOM 0 H LYS A 10 -3.996 1.406 0.585 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.404 0.478 0.291 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.881 0.577 -1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.389 0.278 -2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.896 -1.698 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.006 -1.258 0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.933 -1.814 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.068 -1.696 -2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.808 -3.744 -2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.401 -3.800 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.646 -5.305 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.666 -4.077 -1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.091 -4.022 -2.842 1.00 0.00 H new ATOM 179 N GLU A 11 -1.956 3.297 -1.309 1.00 0.00 N ATOM 180 CA GLU A 11 -1.278 4.388 -1.999 1.00 0.00 C ATOM 181 C GLU A 11 -0.220 5.000 -1.083 1.00 0.00 C ATOM 182 O GLU A 11 0.953 5.102 -1.449 1.00 0.00 O ATOM 183 CB GLU A 11 -2.291 5.459 -2.411 1.00 0.00 C ATOM 184 CG GLU A 11 -3.087 4.968 -3.624 1.00 0.00 C ATOM 185 CD GLU A 11 -4.170 5.980 -3.981 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.680 6.618 -3.075 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.474 6.102 -5.156 1.00 0.00 O ATOM 0 H GLU A 11 -2.937 3.471 -1.091 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.795 3.996 -2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.966 5.675 -1.583 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.776 6.389 -2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.419 4.823 -4.473 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.539 4.001 -3.405 1.00 0.00 H new ATOM 194 N LYS A 12 -0.642 5.389 0.118 1.00 0.00 N ATOM 195 CA LYS A 12 0.281 5.971 1.083 1.00 0.00 C ATOM 196 C LYS A 12 1.420 4.996 1.350 1.00 0.00 C ATOM 197 O LYS A 12 2.594 5.368 1.304 1.00 0.00 O ATOM 198 CB LYS A 12 -0.451 6.285 2.390 1.00 0.00 C ATOM 199 CG LYS A 12 0.476 7.074 3.318 1.00 0.00 C ATOM 200 CD LYS A 12 -0.309 7.537 4.547 1.00 0.00 C ATOM 201 CE LYS A 12 0.545 8.512 5.363 1.00 0.00 C ATOM 202 NZ LYS A 12 1.709 7.785 5.945 1.00 0.00 N ATOM 0 H LYS A 12 -1.606 5.312 0.442 1.00 0.00 H new ATOM 0 HA LYS A 12 0.685 6.898 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.353 6.861 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.766 5.360 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.318 6.453 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.889 7.934 2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.236 8.020 4.238 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.585 6.679 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.892 9.327 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.053 8.959 6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.252 8.430 6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.369 6.980 6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.320 7.437 5.178 1.00 0.00 H new ATOM 216 N ILE A 13 1.066 3.741 1.606 1.00 0.00 N ATOM 217 CA ILE A 13 2.052 2.717 1.851 1.00 0.00 C ATOM 218 C ILE A 13 2.881 2.507 0.592 1.00 0.00 C ATOM 219 O ILE A 13 4.069 2.216 0.664 1.00 0.00 O ATOM 220 CB ILE A 13 1.334 1.418 2.238 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.000 1.423 3.738 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.225 0.221 1.924 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.284 2.219 3.983 1.00 0.00 C ATOM 0 H ILE A 13 0.100 3.417 1.647 1.00 0.00 H new ATOM 0 HA ILE A 13 2.714 3.017 2.663 1.00 0.00 H new ATOM 0 HB ILE A 13 0.410 1.346 1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.878 0.401 4.096 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.823 1.862 4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.710 -0.699 2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.449 0.204 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.154 0.301 2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.515 2.218 5.048 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.147 3.245 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.106 1.761 3.433 1.00 0.00 H new ATOM 235 N GLY A 14 2.243 2.668 -0.563 1.00 0.00 N ATOM 236 CA GLY A 14 2.938 2.493 -1.831 1.00 0.00 C ATOM 237 C GLY A 14 4.232 3.290 -1.833 1.00 0.00 C ATOM 238 O GLY A 14 5.286 2.781 -2.215 1.00 0.00 O ATOM 0 H GLY A 14 1.257 2.916 -0.646 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.152 1.437 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.300 2.819 -2.652 1.00 0.00 H new ATOM 242 N LYS A 15 4.150 4.538 -1.390 1.00 0.00 N ATOM 243 CA LYS A 15 5.332 5.389 -1.332 1.00 0.00 C ATOM 244 C LYS A 15 6.297 4.861 -0.277 1.00 0.00 C ATOM 245 O LYS A 15 7.453 4.562 -0.576 1.00 0.00 O ATOM 246 CB LYS A 15 4.926 6.828 -1.000 1.00 0.00 C ATOM 247 CG LYS A 15 4.522 7.559 -2.283 1.00 0.00 C ATOM 248 CD LYS A 15 3.396 6.789 -2.976 1.00 0.00 C ATOM 249 CE LYS A 15 2.804 7.647 -4.096 1.00 0.00 C ATOM 250 NZ LYS A 15 1.915 6.807 -4.948 1.00 0.00 N ATOM 0 H LYS A 15 3.288 4.980 -1.069 1.00 0.00 H new ATOM 0 HA LYS A 15 5.827 5.379 -2.303 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.096 6.828 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.754 7.348 -0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.194 8.572 -2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.380 7.648 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.779 5.853 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.621 6.529 -2.255 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.240 8.478 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.603 8.078 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.512 7.390 -5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.466 6.028 -5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.146 6.416 -4.367 1.00 0.00 H new ATOM 264 N GLU A 16 5.812 4.729 0.953 1.00 0.00 N ATOM 265 CA GLU A 16 6.645 4.213 2.032 1.00 0.00 C ATOM 266 C GLU A 16 7.163 2.831 1.659 1.00 0.00 C ATOM 267 O GLU A 16 8.347 2.535 1.810 1.00 0.00 O ATOM 268 CB GLU A 16 5.834 4.128 3.327 1.00 0.00 C ATOM 269 CG GLU A 16 5.433 5.536 3.770 1.00 0.00 C ATOM 270 CD GLU A 16 4.780 5.482 5.147 1.00 0.00 C ATOM 271 OE1 GLU A 16 5.470 5.140 6.095 1.00 0.00 O ATOM 272 OE2 GLU A 16 3.602 5.783 5.235 1.00 0.00 O ATOM 0 H GLU A 16 4.859 4.969 1.225 1.00 0.00 H new ATOM 0 HA GLU A 16 7.487 4.887 2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.945 3.517 3.173 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.422 3.644 4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.311 6.181 3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.742 5.971 3.047 1.00 0.00 H new ATOM 279 N PHE A 17 6.261 1.998 1.153 1.00 0.00 N ATOM 280 CA PHE A 17 6.618 0.648 0.738 1.00 0.00 C ATOM 281 C PHE A 17 7.875 0.677 -0.117 1.00 0.00 C ATOM 282 O PHE A 17 8.761 -0.156 0.033 1.00 0.00 O ATOM 283 CB PHE A 17 5.477 0.044 -0.073 1.00 0.00 C ATOM 284 CG PHE A 17 5.763 -1.402 -0.363 1.00 0.00 C ATOM 285 CD1 PHE A 17 5.526 -2.359 0.623 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.252 -1.785 -1.615 1.00 0.00 C ATOM 287 CE1 PHE A 17 5.774 -3.710 0.363 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.504 -3.135 -1.880 1.00 0.00 C ATOM 289 CZ PHE A 17 6.264 -4.100 -0.890 1.00 0.00 C ATOM 0 H PHE A 17 5.278 2.234 1.021 1.00 0.00 H new ATOM 0 HA PHE A 17 6.801 0.044 1.627 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.541 0.135 0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.353 0.593 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.150 -2.056 1.589 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.435 -1.041 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.588 -4.451 1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.883 -3.434 -2.846 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.457 -5.143 -1.094 1.00 0.00 H new ATOM 299 N LYS A 18 7.949 1.646 -1.014 1.00 0.00 N ATOM 300 CA LYS A 18 9.111 1.768 -1.877 1.00 0.00 C ATOM 301 C LYS A 18 10.324 2.148 -1.035 1.00 0.00 C ATOM 302 O LYS A 18 11.347 1.469 -1.068 1.00 0.00 O ATOM 303 CB LYS A 18 8.832 2.829 -2.947 1.00 0.00 C ATOM 304 CG LYS A 18 9.191 2.290 -4.339 1.00 0.00 C ATOM 305 CD LYS A 18 8.111 1.311 -4.817 1.00 0.00 C ATOM 306 CE LYS A 18 8.182 1.174 -6.339 1.00 0.00 C ATOM 307 NZ LYS A 18 9.607 1.088 -6.767 1.00 0.00 N ATOM 0 H LYS A 18 7.228 2.352 -1.163 1.00 0.00 H new ATOM 0 HA LYS A 18 9.317 0.819 -2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.780 3.114 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.412 3.728 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.283 3.115 -5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.159 1.789 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.254 0.338 -4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.125 1.667 -4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.641 0.284 -6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.700 2.028 -6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.662 0.635 -7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.011 2.045 -6.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.143 0.525 -6.077 1.00 0.00 H new ATOM 321 N ARG A 19 10.191 3.215 -0.257 1.00 0.00 N ATOM 322 CA ARG A 19 11.281 3.640 0.607 1.00 0.00 C ATOM 323 C ARG A 19 11.707 2.470 1.488 1.00 0.00 C ATOM 324 O ARG A 19 12.852 2.391 1.932 1.00 0.00 O ATOM 325 CB ARG A 19 10.825 4.817 1.482 1.00 0.00 C ATOM 326 CG ARG A 19 11.222 6.146 0.824 1.00 0.00 C ATOM 327 CD ARG A 19 12.651 6.509 1.228 1.00 0.00 C ATOM 328 NE ARG A 19 12.682 6.958 2.614 1.00 0.00 N ATOM 329 CZ ARG A 19 13.825 7.029 3.288 1.00 0.00 C ATOM 330 NH1 ARG A 19 14.945 6.688 2.711 1.00 0.00 N ATOM 331 NH2 ARG A 19 13.828 7.438 4.527 1.00 0.00 N ATOM 0 H ARG A 19 9.352 3.793 -0.207 1.00 0.00 H new ATOM 0 HA ARG A 19 12.125 3.963 -0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.745 4.780 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.277 4.742 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.149 6.063 -0.260 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.535 6.935 1.130 1.00 0.00 H new ATOM 0 HD2 ARG A 19 13.303 5.644 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 19 13.033 7.294 0.575 1.00 0.00 H new ATOM 0 HE ARG A 19 11.811 7.222 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 19 14.943 6.367 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.822 6.742 3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.953 7.703 4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.706 7.492 5.044 1.00 0.00 H new ATOM 345 N ILE A 20 10.766 1.561 1.729 1.00 0.00 N ATOM 346 CA ILE A 20 11.025 0.387 2.549 1.00 0.00 C ATOM 347 C ILE A 20 11.478 -0.779 1.671 1.00 0.00 C ATOM 348 O ILE A 20 12.270 -1.620 2.098 1.00 0.00 O ATOM 349 CB ILE A 20 9.747 0.030 3.335 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.087 -0.099 4.816 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.129 -1.283 2.838 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.813 -0.374 5.616 1.00 0.00 C ATOM 0 H ILE A 20 9.815 1.618 1.365 1.00 0.00 H new ATOM 0 HA ILE A 20 11.826 0.599 3.257 1.00 0.00 H new ATOM 0 HB ILE A 20 9.019 0.826 3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.803 -0.907 4.965 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.560 0.816 5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.230 -1.503 3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.869 -1.187 1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.847 -2.093 2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.060 -0.466 6.674 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.111 0.449 5.477 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.358 -1.301 5.268 1.00 0.00 H new ATOM 364 N VAL A 21 10.970 -0.817 0.444 1.00 0.00 N ATOM 365 CA VAL A 21 11.325 -1.878 -0.497 1.00 0.00 C ATOM 366 C VAL A 21 12.352 -1.373 -1.505 1.00 0.00 C ATOM 367 O VAL A 21 12.563 -1.974 -2.557 1.00 0.00 O ATOM 368 CB VAL A 21 10.067 -2.385 -1.220 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.457 -3.399 -2.308 1.00 0.00 C ATOM 370 CG2 VAL A 21 9.122 -3.056 -0.204 1.00 0.00 C ATOM 0 H VAL A 21 10.313 -0.129 0.077 1.00 0.00 H new ATOM 0 HA VAL A 21 11.767 -2.706 0.058 1.00 0.00 H new ATOM 0 HB VAL A 21 9.560 -1.540 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.559 -3.752 -2.815 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.117 -2.921 -3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.972 -4.244 -1.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.230 -3.415 -0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.632 -3.896 0.267 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.834 -2.332 0.558 1.00 0.00 H new ATOM 380 N GLN A 22 13.006 -0.276 -1.155 1.00 0.00 N ATOM 381 CA GLN A 22 14.037 0.305 -2.013 1.00 0.00 C ATOM 382 C GLN A 22 15.393 0.122 -1.358 1.00 0.00 C ATOM 383 O GLN A 22 16.353 0.830 -1.660 1.00 0.00 O ATOM 384 CB GLN A 22 13.769 1.794 -2.245 1.00 0.00 C ATOM 385 CG GLN A 22 12.640 1.958 -3.270 1.00 0.00 C ATOM 386 CD GLN A 22 13.217 2.072 -4.679 1.00 0.00 C ATOM 387 OE1 GLN A 22 14.032 2.954 -4.949 1.00 0.00 O ATOM 388 NE2 GLN A 22 12.839 1.225 -5.597 1.00 0.00 N ATOM 0 H GLN A 22 12.844 0.232 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 22 14.022 -0.201 -2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 22 13.495 2.275 -1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 22 14.674 2.286 -2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 22 11.963 1.106 -3.215 1.00 0.00 H new ATOM 0 HG3 GLN A 22 12.054 2.847 -3.037 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.163 0.495 -5.370 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.219 1.293 -6.541 1.00 0.00 H new ATOM 397 N ARG A 23 15.447 -0.841 -0.455 1.00 0.00 N ATOM 398 CA ARG A 23 16.678 -1.143 0.267 1.00 0.00 C ATOM 399 C ARG A 23 16.630 -2.560 0.832 1.00 0.00 C ATOM 400 O ARG A 23 17.601 -3.279 0.659 1.00 0.00 O ATOM 401 CB ARG A 23 16.875 -0.136 1.406 1.00 0.00 C ATOM 402 CG ARG A 23 15.508 0.280 1.965 1.00 0.00 C ATOM 403 CD ARG A 23 15.673 0.833 3.384 1.00 0.00 C ATOM 404 NE ARG A 23 15.614 -0.250 4.358 1.00 0.00 N ATOM 405 CZ ARG A 23 16.034 -0.076 5.608 1.00 0.00 C ATOM 406 NH1 ARG A 23 16.514 1.080 5.978 1.00 0.00 N ATOM 407 NH2 ARG A 23 15.968 -1.059 6.462 1.00 0.00 N ATOM 408 OXT ARG A 23 15.623 -2.906 1.428 1.00 0.00 O ATOM 0 H ARG A 23 14.654 -1.430 -0.201 1.00 0.00 H new ATOM 0 HA ARG A 23 17.516 -1.071 -0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 23 17.483 -0.578 2.195 1.00 0.00 H new ATOM 0 HB3 ARG A 23 17.413 0.740 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.056 1.035 1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.833 -0.576 1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.625 1.357 3.469 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.889 1.561 3.591 1.00 0.00 H new ATOM 0 HE ARG A 23 15.244 -1.158 4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 23 16.567 1.848 5.309 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.837 1.215 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.594 -1.962 6.172 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.290 -0.925 7.420 1.00 0.00 H new TER 422 ARG A 23