USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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 13 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00473) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -21:sc= 1.01 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 28 SER OG : rot 70:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 55 N ARG A 4 -8.367 8.583 -13.866 1.00 0.00 N ATOM 56 CA ARG A 4 -9.388 7.613 -13.453 1.00 0.00 C ATOM 57 C ARG A 4 -8.914 6.938 -12.188 1.00 0.00 C ATOM 58 O ARG A 4 -7.814 7.235 -11.754 1.00 0.00 O ATOM 59 CB ARG A 4 -9.638 6.579 -14.596 1.00 0.00 C ATOM 60 CG ARG A 4 -11.012 6.754 -15.306 1.00 0.00 C ATOM 61 CD ARG A 4 -12.214 6.281 -14.438 1.00 0.00 C ATOM 62 NE ARG A 4 -13.489 6.370 -15.155 1.00 0.00 N ATOM 63 CZ ARG A 4 -14.642 5.997 -14.636 1.00 0.00 C ATOM 64 NH1 ARG A 4 -14.754 5.512 -13.420 1.00 0.00 N ATOM 65 NH2 ARG A 4 -15.730 6.114 -15.363 1.00 0.00 N ATOM 0 HA ARG A 4 -10.336 8.113 -13.257 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.842 6.668 -15.336 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.578 5.572 -14.183 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.149 7.804 -15.564 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.005 6.194 -16.241 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.048 5.251 -14.123 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.266 6.886 -13.533 1.00 0.00 H new ATOM 0 HE ARG A 4 -13.484 6.740 -16.106 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.926 5.410 -12.833 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -15.669 5.237 -13.063 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.673 6.488 -16.310 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.632 5.831 -14.980 1.00 0.00 H new ATOM 79 N GLY A 5 -9.715 6.036 -11.578 1.00 0.00 N ATOM 80 CA GLY A 5 -9.239 5.336 -10.389 1.00 0.00 C ATOM 81 C GLY A 5 -8.031 4.505 -10.746 1.00 0.00 C ATOM 82 O GLY A 5 -7.044 4.573 -10.031 1.00 0.00 O ATOM 0 H GLY A 5 -10.657 5.790 -11.883 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.983 6.053 -9.609 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.027 4.698 -9.989 1.00 0.00 H new ATOM 86 N ARG A 6 -8.100 3.720 -11.847 1.00 0.00 N ATOM 87 CA ARG A 6 -6.975 2.863 -12.225 1.00 0.00 C ATOM 88 C ARG A 6 -5.665 3.617 -12.143 1.00 0.00 C ATOM 89 O ARG A 6 -4.829 3.250 -11.330 1.00 0.00 O ATOM 90 CB ARG A 6 -7.144 2.274 -13.658 1.00 0.00 C ATOM 91 CG ARG A 6 -8.143 1.080 -13.726 1.00 0.00 C ATOM 92 CD ARG A 6 -7.454 -0.297 -13.496 1.00 0.00 C ATOM 93 NE ARG A 6 -6.693 -0.351 -12.244 1.00 0.00 N ATOM 94 CZ ARG A 6 -7.224 -0.574 -11.059 1.00 0.00 C ATOM 95 NH1 ARG A 6 -8.511 -0.747 -10.862 1.00 0.00 N ATOM 96 NH2 ARG A 6 -6.427 -0.620 -10.013 1.00 0.00 N ATOM 0 H ARG A 6 -8.906 3.669 -12.469 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.962 2.037 -11.514 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.487 3.062 -14.328 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.171 1.945 -14.024 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.922 1.221 -12.977 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.634 1.078 -14.699 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.212 -1.080 -13.489 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.786 -0.507 -14.331 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.685 -0.206 -12.294 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.157 -0.712 -11.651 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.865 -0.916 -9.920 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.423 -0.484 -10.131 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.813 -0.791 -9.085 1.00 0.00 H new ATOM 110 N PHE A 7 -5.461 4.669 -12.970 1.00 0.00 N ATOM 111 CA PHE A 7 -4.195 5.399 -12.913 1.00 0.00 C ATOM 112 C PHE A 7 -4.164 6.311 -11.704 1.00 0.00 C ATOM 113 O PHE A 7 -3.084 6.700 -11.292 1.00 0.00 O ATOM 114 CB PHE A 7 -3.936 6.202 -14.216 1.00 0.00 C ATOM 115 CG PHE A 7 -2.427 6.433 -14.398 1.00 0.00 C ATOM 116 CD1 PHE A 7 -1.637 5.426 -14.966 1.00 0.00 C ATOM 117 CD2 PHE A 7 -1.825 7.632 -14.002 1.00 0.00 C ATOM 118 CE1 PHE A 7 -0.268 5.623 -15.162 1.00 0.00 C ATOM 119 CE2 PHE A 7 -0.451 7.823 -14.176 1.00 0.00 C ATOM 120 CZ PHE A 7 0.325 6.827 -14.775 1.00 0.00 C ATOM 0 H PHE A 7 -6.133 5.013 -13.655 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.394 4.666 -12.818 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.336 5.660 -15.073 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.457 7.159 -14.173 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.090 4.489 -15.255 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.425 8.414 -13.560 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.331 4.845 -15.612 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.011 8.742 -13.847 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.380 6.988 -14.938 1.00 0.00 H new ATOM 130 N GLY A 8 -5.333 6.660 -11.115 1.00 0.00 N ATOM 131 CA GLY A 8 -5.354 7.469 -9.900 1.00 0.00 C ATOM 132 C GLY A 8 -4.333 6.998 -8.899 1.00 0.00 C ATOM 133 O GLY A 8 -3.663 7.832 -8.310 1.00 0.00 O ATOM 0 H GLY A 8 -6.253 6.393 -11.464 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.161 8.511 -10.154 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.347 7.428 -9.453 1.00 0.00 H new ATOM 137 N ARG A 9 -4.207 5.666 -8.690 1.00 0.00 N ATOM 138 CA ARG A 9 -3.235 5.187 -7.715 1.00 0.00 C ATOM 139 C ARG A 9 -1.857 5.337 -8.321 1.00 0.00 C ATOM 140 O ARG A 9 -1.078 6.121 -7.802 1.00 0.00 O ATOM 141 CB ARG A 9 -3.474 3.745 -7.169 1.00 0.00 C ATOM 142 CG ARG A 9 -4.884 3.576 -6.519 1.00 0.00 C ATOM 143 CD ARG A 9 -5.949 2.919 -7.450 1.00 0.00 C ATOM 144 NE ARG A 9 -7.234 3.621 -7.343 1.00 0.00 N ATOM 145 CZ ARG A 9 -8.105 3.448 -6.370 1.00 0.00 C ATOM 146 NH1 ARG A 9 -7.904 2.636 -5.358 1.00 0.00 N ATOM 147 NH2 ARG A 9 -9.234 4.121 -6.407 1.00 0.00 N ATOM 0 H ARG A 9 -4.746 4.943 -9.166 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.348 5.803 -6.823 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.365 3.029 -7.984 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.707 3.508 -6.432 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.785 2.971 -5.618 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.247 4.556 -6.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.601 2.942 -8.483 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.078 1.871 -7.181 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.469 4.291 -8.075 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.038 2.100 -5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.614 2.541 -4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.421 4.761 -7.179 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.923 4.003 -5.664 1.00 0.00 H new ATOM 161 N PHE A 10 -1.555 4.598 -9.415 1.00 0.00 N ATOM 162 CA PHE A 10 -0.233 4.646 -10.041 1.00 0.00 C ATOM 163 C PHE A 10 0.892 4.948 -9.075 1.00 0.00 C ATOM 164 O PHE A 10 1.619 5.894 -9.322 1.00 0.00 O ATOM 165 CB PHE A 10 -0.247 5.589 -11.273 1.00 0.00 C ATOM 166 CG PHE A 10 1.064 5.475 -12.066 1.00 0.00 C ATOM 167 CD1 PHE A 10 1.331 4.314 -12.801 1.00 0.00 C ATOM 168 CD2 PHE A 10 2.000 6.516 -12.068 1.00 0.00 C ATOM 169 CE1 PHE A 10 2.532 4.180 -13.504 1.00 0.00 C ATOM 170 CE2 PHE A 10 3.203 6.383 -12.768 1.00 0.00 C ATOM 171 CZ PHE A 10 3.468 5.216 -13.491 1.00 0.00 C ATOM 0 H PHE A 10 -2.213 3.967 -9.873 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.013 3.639 -10.395 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.090 5.339 -11.918 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.390 6.619 -10.946 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.604 3.516 -12.825 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.792 7.427 -11.526 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.736 3.275 -14.057 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.929 7.183 -12.750 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.394 5.116 -14.038 1.00 0.00 H new ATOM 181 N LEU A 11 1.031 4.134 -7.998 1.00 0.00 N ATOM 182 CA LEU A 11 2.187 4.181 -7.092 1.00 0.00 C ATOM 183 C LEU A 11 1.808 3.645 -5.730 1.00 0.00 C ATOM 184 O LEU A 11 2.598 2.922 -5.141 1.00 0.00 O ATOM 185 CB LEU A 11 3.008 5.499 -6.939 1.00 0.00 C ATOM 186 CG LEU A 11 2.221 6.714 -6.358 1.00 0.00 C ATOM 187 CD1 LEU A 11 2.387 6.810 -4.814 1.00 0.00 C ATOM 188 CD2 LEU A 11 2.707 8.048 -6.994 1.00 0.00 C ATOM 0 H LEU A 11 0.340 3.429 -7.741 1.00 0.00 H new ATOM 0 HA LEU A 11 2.896 3.545 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.864 5.301 -6.294 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.402 5.777 -7.916 1.00 0.00 H new ATOM 0 HG LEU A 11 1.170 6.554 -6.598 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.826 7.667 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.009 5.899 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.442 6.932 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.142 8.879 -6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.768 8.186 -6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.552 8.015 -8.072 1.00 0.00 H new ATOM 200 N ARG A 12 0.606 3.977 -5.203 1.00 0.00 N ATOM 201 CA ARG A 12 0.222 3.454 -3.895 1.00 0.00 C ATOM 202 C ARG A 12 0.107 1.947 -3.973 1.00 0.00 C ATOM 203 O ARG A 12 0.439 1.301 -2.990 1.00 0.00 O ATOM 204 CB ARG A 12 -1.093 4.051 -3.305 1.00 0.00 C ATOM 205 CG ARG A 12 -1.019 5.594 -3.057 1.00 0.00 C ATOM 206 CD ARG A 12 -1.773 6.454 -4.116 1.00 0.00 C ATOM 207 NE ARG A 12 -1.097 7.729 -4.390 1.00 0.00 N ATOM 208 CZ ARG A 12 -1.102 8.769 -3.581 1.00 0.00 C ATOM 209 NH1 ARG A 12 -1.740 8.788 -2.434 1.00 0.00 N ATOM 210 NH2 ARG A 12 -0.435 9.846 -3.938 1.00 0.00 N ATOM 0 H ARG A 12 -0.083 4.581 -5.651 1.00 0.00 H new ATOM 0 HA ARG A 12 1.012 3.761 -3.210 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.917 3.839 -3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.321 3.550 -2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.430 5.811 -2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.028 5.897 -3.040 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.862 5.887 -5.043 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.786 6.652 -3.765 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.587 7.815 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.266 7.969 -2.130 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.709 9.622 -1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.070 9.863 -4.824 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.424 10.664 -3.329 1.00 0.00 H new ATOM 224 N LYS A 13 -0.351 1.358 -5.105 1.00 0.00 N ATOM 225 CA LYS A 13 -0.517 -0.093 -5.157 1.00 0.00 C ATOM 226 C LYS A 13 -0.378 -0.673 -6.552 1.00 0.00 C ATOM 227 O LYS A 13 -1.159 -1.551 -6.885 1.00 0.00 O ATOM 228 CB LYS A 13 -1.855 -0.478 -4.464 1.00 0.00 C ATOM 229 CG LYS A 13 -3.060 0.309 -5.050 1.00 0.00 C ATOM 230 CD LYS A 13 -4.422 -0.144 -4.450 1.00 0.00 C ATOM 231 CE LYS A 13 -4.932 -1.536 -4.926 1.00 0.00 C ATOM 232 NZ LYS A 13 -5.193 -1.601 -6.384 1.00 0.00 N ATOM 0 H LYS A 13 -0.601 1.855 -5.960 1.00 0.00 H new ATOM 0 HA LYS A 13 0.306 -0.549 -4.606 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.029 -1.548 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.779 -0.282 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.920 1.373 -4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.083 0.178 -6.132 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.334 -0.160 -3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.175 0.604 -4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.195 -2.294 -4.662 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.848 -1.782 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.545 -2.548 -6.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.905 -0.888 -6.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.312 -1.413 -6.903 1.00 0.00 H new ATOM 246 N ILE A 14 0.614 -0.241 -7.374 1.00 0.00 N ATOM 247 CA ILE A 14 0.838 -0.908 -8.666 1.00 0.00 C ATOM 248 C ILE A 14 2.224 -0.674 -9.257 1.00 0.00 C ATOM 249 O ILE A 14 2.849 -1.653 -9.631 1.00 0.00 O ATOM 250 CB ILE A 14 -0.306 -0.608 -9.688 1.00 0.00 C ATOM 251 CG1 ILE A 14 -0.145 -1.364 -11.043 1.00 0.00 C ATOM 252 CG2 ILE A 14 -0.438 0.913 -9.961 1.00 0.00 C ATOM 253 CD1 ILE A 14 -0.300 -2.904 -10.926 1.00 0.00 C ATOM 0 H ILE A 14 1.244 0.535 -7.170 1.00 0.00 H new ATOM 0 HA ILE A 14 0.805 -1.975 -8.448 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.216 -0.977 -9.214 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.885 -0.987 -11.749 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.837 -1.138 -11.460 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.243 1.086 -10.676 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.663 1.432 -9.029 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.499 1.292 -10.370 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.175 -3.358 -11.909 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.457 -3.295 -10.247 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.291 -3.142 -10.540 1.00 0.00 H new ATOM 265 N ARG A 15 2.761 0.565 -9.376 1.00 0.00 N ATOM 266 CA ARG A 15 4.055 0.750 -10.051 1.00 0.00 C ATOM 267 C ARG A 15 5.162 -0.005 -9.345 1.00 0.00 C ATOM 268 O ARG A 15 5.124 -0.046 -8.125 1.00 0.00 O ATOM 269 CB ARG A 15 4.454 2.256 -10.082 1.00 0.00 C ATOM 270 CG ARG A 15 5.880 2.577 -10.619 1.00 0.00 C ATOM 271 CD ARG A 15 6.056 2.375 -12.147 1.00 0.00 C ATOM 272 NE ARG A 15 7.484 2.509 -12.455 1.00 0.00 N ATOM 273 CZ ARG A 15 8.121 3.658 -12.575 1.00 0.00 C ATOM 274 NH1 ARG A 15 7.539 4.831 -12.463 1.00 0.00 N ATOM 275 NH2 ARG A 15 9.414 3.634 -12.817 1.00 0.00 N ATOM 0 H ARG A 15 2.331 1.420 -9.024 1.00 0.00 H new ATOM 0 HA ARG A 15 3.935 0.367 -11.064 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.728 2.790 -10.695 1.00 0.00 H new ATOM 0 HB3 ARG A 15 4.371 2.654 -9.071 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.123 3.611 -10.372 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.601 1.947 -10.097 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.691 1.393 -12.447 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.475 3.113 -12.699 1.00 0.00 H new ATOM 0 HE ARG A 15 8.023 1.653 -12.586 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.539 4.888 -12.273 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.088 5.685 -12.566 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.899 2.741 -12.907 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.931 4.508 -12.914 1.00 0.00 H new ATOM 289 N ARG A 16 6.158 -0.577 -10.075 1.00 0.00 N ATOM 290 CA ARG A 16 7.326 -1.159 -9.416 1.00 0.00 C ATOM 291 C ARG A 16 8.445 -0.143 -9.328 1.00 0.00 C ATOM 292 O ARG A 16 8.963 0.251 -10.360 1.00 0.00 O ATOM 293 CB ARG A 16 7.915 -2.397 -10.147 1.00 0.00 C ATOM 294 CG ARG A 16 8.969 -3.122 -9.261 1.00 0.00 C ATOM 295 CD ARG A 16 9.702 -4.257 -10.022 1.00 0.00 C ATOM 296 NE ARG A 16 10.647 -4.920 -9.115 1.00 0.00 N ATOM 297 CZ ARG A 16 11.828 -4.437 -8.785 1.00 0.00 C ATOM 298 NH1 ARG A 16 12.309 -3.303 -9.247 1.00 0.00 N ATOM 299 NH2 ARG A 16 12.572 -5.124 -7.946 1.00 0.00 N ATOM 0 H ARG A 16 6.164 -0.640 -11.093 1.00 0.00 H new ATOM 0 HA ARG A 16 6.963 -1.468 -8.436 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.112 -3.089 -10.402 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.376 -2.085 -11.084 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.700 -2.397 -8.904 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.476 -3.537 -8.382 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.980 -4.979 -10.404 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.232 -3.850 -10.883 1.00 0.00 H new ATOM 0 HE ARG A 16 10.371 -5.816 -8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.759 -2.744 -9.899 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.232 -2.983 -8.953 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.231 -6.008 -7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.490 -4.773 -7.674 1.00 0.00 H new ATOM 313 N PHE A 17 8.857 0.252 -8.103 1.00 0.00 N ATOM 314 CA PHE A 17 10.124 0.963 -7.921 1.00 0.00 C ATOM 315 C PHE A 17 10.501 0.845 -6.457 1.00 0.00 C ATOM 316 O PHE A 17 9.670 0.365 -5.704 1.00 0.00 O ATOM 317 CB PHE A 17 10.066 2.424 -8.440 1.00 0.00 C ATOM 318 CG PHE A 17 11.428 2.905 -8.965 1.00 0.00 C ATOM 319 CD1 PHE A 17 11.919 2.390 -10.171 1.00 0.00 C ATOM 320 CD2 PHE A 17 12.184 3.853 -8.267 1.00 0.00 C ATOM 321 CE1 PHE A 17 13.155 2.809 -10.669 1.00 0.00 C ATOM 322 CE2 PHE A 17 13.422 4.273 -8.763 1.00 0.00 C ATOM 323 CZ PHE A 17 13.909 3.751 -9.964 1.00 0.00 C ATOM 0 H PHE A 17 8.334 0.090 -7.243 1.00 0.00 H new ATOM 0 HA PHE A 17 10.908 0.510 -8.528 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.325 2.496 -9.236 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.735 3.081 -7.636 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.338 1.664 -10.720 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.809 4.262 -7.340 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.528 2.405 -11.599 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.003 5.002 -8.217 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.866 4.075 -10.347 1.00 0.00 H new ATOM 333 N ARG A 18 11.718 1.223 -6.010 1.00 0.00 N ATOM 334 CA ARG A 18 12.120 0.864 -4.649 1.00 0.00 C ATOM 335 C ARG A 18 11.125 1.231 -3.558 1.00 0.00 C ATOM 336 O ARG A 18 10.819 0.332 -2.790 1.00 0.00 O ATOM 337 CB ARG A 18 13.566 1.320 -4.295 1.00 0.00 C ATOM 338 CG ARG A 18 13.981 0.858 -2.871 1.00 0.00 C ATOM 339 CD ARG A 18 15.457 1.216 -2.554 1.00 0.00 C ATOM 340 NE ARG A 18 15.815 0.718 -1.221 1.00 0.00 N ATOM 341 CZ ARG A 18 16.140 -0.532 -0.956 1.00 0.00 C ATOM 342 NH1 ARG A 18 16.171 -1.484 -1.862 1.00 0.00 N ATOM 343 NH2 ARG A 18 16.447 -0.850 0.282 1.00 0.00 N ATOM 0 H ARG A 18 12.405 1.751 -6.548 1.00 0.00 H new ATOM 0 HA ARG A 18 12.120 -0.226 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.265 0.915 -5.027 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.631 2.406 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.328 1.324 -2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 18 13.842 -0.220 -2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.116 0.779 -3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.596 2.296 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 18 15.812 1.383 -0.448 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.935 -1.273 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.431 -2.434 -1.595 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.430 -0.137 1.011 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.702 -1.810 0.514 1.00 0.00 H new ATOM 357 N PRO A 19 10.587 2.467 -3.387 1.00 0.00 N ATOM 358 CA PRO A 19 9.771 2.755 -2.208 1.00 0.00 C ATOM 359 C PRO A 19 8.322 2.371 -2.419 1.00 0.00 C ATOM 360 O PRO A 19 7.469 3.232 -2.280 1.00 0.00 O ATOM 361 CB PRO A 19 9.983 4.290 -2.169 1.00 0.00 C ATOM 362 CG PRO A 19 9.968 4.676 -3.666 1.00 0.00 C ATOM 363 CD PRO A 19 10.828 3.564 -4.315 1.00 0.00 C ATOM 0 HA PRO A 19 10.031 2.220 -1.295 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.192 4.794 -1.614 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.926 4.556 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.956 4.692 -4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.393 5.666 -3.833 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.504 3.328 -5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.882 3.835 -4.372 1.00 0.00 H new ATOM 371 N LYS A 20 8.032 1.090 -2.755 1.00 0.00 N ATOM 372 CA LYS A 20 6.660 0.654 -3.058 1.00 0.00 C ATOM 373 C LYS A 20 6.669 -0.765 -3.608 1.00 0.00 C ATOM 374 O LYS A 20 5.891 -1.573 -3.127 1.00 0.00 O ATOM 375 CB LYS A 20 5.865 1.606 -4.007 1.00 0.00 C ATOM 376 CG LYS A 20 6.675 2.048 -5.258 1.00 0.00 C ATOM 377 CD LYS A 20 6.050 3.288 -5.958 1.00 0.00 C ATOM 378 CE LYS A 20 7.004 3.846 -7.046 1.00 0.00 C ATOM 379 NZ LYS A 20 6.458 5.023 -7.758 1.00 0.00 N ATOM 0 H LYS A 20 8.730 0.350 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 20 6.126 0.687 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.953 1.105 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.560 2.491 -3.449 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.699 2.278 -4.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.726 1.221 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.097 3.014 -6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.842 4.062 -5.219 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.952 4.119 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.217 3.059 -7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.143 5.346 -8.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.567 4.762 -8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.279 5.789 -7.077 1.00 0.00 H new ATOM 393 N VAL A 21 7.551 -1.079 -4.588 1.00 0.00 N ATOM 394 CA VAL A 21 7.720 -2.445 -5.100 1.00 0.00 C ATOM 395 C VAL A 21 6.439 -3.256 -5.078 1.00 0.00 C ATOM 396 O VAL A 21 6.271 -4.095 -4.208 1.00 0.00 O ATOM 397 CB VAL A 21 8.953 -3.096 -4.398 1.00 0.00 C ATOM 398 CG1 VAL A 21 8.832 -3.146 -2.849 1.00 0.00 C ATOM 399 CG2 VAL A 21 9.270 -4.504 -4.979 1.00 0.00 C ATOM 0 H VAL A 21 8.157 -0.393 -5.037 1.00 0.00 H new ATOM 0 HA VAL A 21 7.943 -2.417 -6.167 1.00 0.00 H new ATOM 0 HB VAL A 21 9.793 -2.438 -4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.724 -3.611 -2.429 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.733 -2.133 -2.459 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.954 -3.729 -2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.134 -4.924 -4.464 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.410 -5.158 -4.837 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.488 -4.418 -6.043 1.00 0.00 H new ATOM 409 N THR A 22 5.508 -3.005 -6.031 1.00 0.00 N ATOM 410 CA THR A 22 4.193 -3.650 -5.991 1.00 0.00 C ATOM 411 C THR A 22 3.605 -4.080 -7.326 1.00 0.00 C ATOM 412 O THR A 22 2.530 -4.655 -7.275 1.00 0.00 O ATOM 413 CB THR A 22 3.249 -2.723 -5.171 1.00 0.00 C ATOM 414 OG1 THR A 22 1.903 -3.226 -5.108 1.00 0.00 O ATOM 415 CG2 THR A 22 3.271 -1.269 -5.709 1.00 0.00 C ATOM 0 H THR A 22 5.648 -2.372 -6.818 1.00 0.00 H new ATOM 0 HA THR A 22 4.316 -4.618 -5.505 1.00 0.00 H new ATOM 0 HB THR A 22 3.636 -2.714 -4.152 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.755 -3.857 -5.843 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.600 -0.650 -5.113 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.284 -0.872 -5.644 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.944 -1.261 -6.749 1.00 0.00 H new ATOM 423 N ILE A 23 4.228 -3.890 -8.518 1.00 0.00 N ATOM 424 CA ILE A 23 3.710 -4.566 -9.717 1.00 0.00 C ATOM 425 C ILE A 23 3.939 -6.049 -9.497 1.00 0.00 C ATOM 426 O ILE A 23 3.119 -6.847 -9.920 1.00 0.00 O ATOM 427 CB ILE A 23 4.339 -4.073 -11.069 1.00 0.00 C ATOM 428 CG1 ILE A 23 3.291 -3.755 -12.185 1.00 0.00 C ATOM 429 CG2 ILE A 23 5.448 -5.025 -11.609 1.00 0.00 C ATOM 430 CD1 ILE A 23 2.472 -4.971 -12.691 1.00 0.00 C ATOM 0 H ILE A 23 5.049 -3.303 -8.665 1.00 0.00 H new ATOM 0 HA ILE A 23 2.653 -4.327 -9.833 1.00 0.00 H new ATOM 0 HB ILE A 23 4.810 -3.126 -10.807 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.598 -3.003 -11.806 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.812 -3.310 -13.033 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.843 -4.630 -12.545 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.253 -5.098 -10.878 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.025 -6.014 -11.783 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.775 -4.644 -13.462 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.149 -5.718 -13.106 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.916 -5.406 -11.860 1.00 0.00 H new ATOM 442 N THR A 24 5.057 -6.427 -8.826 1.00 0.00 N ATOM 443 CA THR A 24 5.355 -7.836 -8.580 1.00 0.00 C ATOM 444 C THR A 24 4.163 -8.534 -7.970 1.00 0.00 C ATOM 445 O THR A 24 3.897 -9.666 -8.342 1.00 0.00 O ATOM 446 CB THR A 24 6.524 -7.991 -7.565 1.00 0.00 C ATOM 447 OG1 THR A 24 6.201 -7.195 -6.411 1.00 0.00 O ATOM 448 CG2 THR A 24 7.895 -7.562 -8.162 1.00 0.00 C ATOM 0 H THR A 24 5.750 -5.776 -8.456 1.00 0.00 H new ATOM 0 HA THR A 24 5.618 -8.273 -9.544 1.00 0.00 H new ATOM 0 HB THR A 24 6.631 -9.043 -7.300 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.919 -7.272 -5.749 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.675 -7.690 -7.411 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.123 -8.179 -9.031 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.849 -6.515 -8.462 1.00 0.00 H new ATOM 456 N ILE A 25 3.444 -7.883 -7.027 1.00 0.00 N ATOM 457 CA ILE A 25 2.317 -8.554 -6.381 1.00 0.00 C ATOM 458 C ILE A 25 1.340 -8.981 -7.451 1.00 0.00 C ATOM 459 O ILE A 25 0.950 -10.139 -7.456 1.00 0.00 O ATOM 460 CB ILE A 25 1.604 -7.681 -5.303 1.00 0.00 C ATOM 461 CG1 ILE A 25 2.525 -7.296 -4.100 1.00 0.00 C ATOM 462 CG2 ILE A 25 0.295 -8.367 -4.817 1.00 0.00 C ATOM 463 CD1 ILE A 25 3.034 -8.482 -3.235 1.00 0.00 C ATOM 0 H ILE A 25 3.622 -6.929 -6.712 1.00 0.00 H new ATOM 0 HA ILE A 25 2.708 -9.417 -5.843 1.00 0.00 H new ATOM 0 HB ILE A 25 1.348 -6.740 -5.790 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.389 -6.755 -4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.980 -6.607 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.186 -7.741 -4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -0.380 -8.503 -5.662 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.533 -9.338 -4.382 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.663 -8.102 -2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.183 -9.014 -2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.614 -9.164 -3.857 1.00 0.00 H new ATOM 475 N GLN A 26 0.927 -8.078 -8.370 1.00 0.00 N ATOM 476 CA GLN A 26 0.004 -8.510 -9.416 1.00 0.00 C ATOM 477 C GLN A 26 0.683 -9.593 -10.218 1.00 0.00 C ATOM 478 O GLN A 26 0.085 -10.640 -10.403 1.00 0.00 O ATOM 479 CB GLN A 26 -0.445 -7.366 -10.365 1.00 0.00 C ATOM 480 CG GLN A 26 -1.443 -7.872 -11.443 1.00 0.00 C ATOM 481 CD GLN A 26 -1.854 -6.795 -12.418 1.00 0.00 C ATOM 482 OE1 GLN A 26 -1.396 -5.669 -12.308 1.00 0.00 O ATOM 483 NE2 GLN A 26 -2.726 -7.123 -13.397 1.00 0.00 N ATOM 0 H GLN A 26 1.207 -7.098 -8.403 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.902 -8.870 -8.929 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.911 -6.571 -9.782 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.429 -6.933 -10.852 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.989 -8.697 -11.992 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.332 -8.267 -10.951 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.089 -8.074 -13.459 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.021 -6.419 -14.074 1.00 0.00 H new ATOM 492 N GLY A 27 1.928 -9.369 -10.699 1.00 0.00 N ATOM 493 CA GLY A 27 2.598 -10.390 -11.501 1.00 0.00 C ATOM 494 C GLY A 27 2.465 -11.757 -10.873 1.00 0.00 C ATOM 495 O GLY A 27 2.205 -12.717 -11.581 1.00 0.00 O ATOM 0 H GLY A 27 2.465 -8.516 -10.547 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.171 -10.405 -12.504 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.653 -10.137 -11.607 1.00 0.00 H new ATOM 499 N SER A 28 2.641 -11.854 -9.537 1.00 0.00 N ATOM 500 CA SER A 28 2.496 -13.145 -8.872 1.00 0.00 C ATOM 501 C SER A 28 1.058 -13.606 -8.966 1.00 0.00 C ATOM 502 O SER A 28 0.828 -14.727 -9.391 1.00 0.00 O ATOM 503 CB SER A 28 2.933 -13.059 -7.386 1.00 0.00 C ATOM 504 OG SER A 28 4.277 -12.552 -7.338 1.00 0.00 O ATOM 0 H SER A 28 2.876 -11.074 -8.923 1.00 0.00 H new ATOM 0 HA SER A 28 3.142 -13.866 -9.372 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.261 -12.405 -6.830 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.881 -14.042 -6.918 1.00 0.00 H new ATOM 0 HG SER A 28 4.280 -11.607 -7.597 1.00 0.00 H new ATOM 510 N ALA A 29 0.079 -12.757 -8.569 1.00 0.00 N ATOM 511 CA ALA A 29 -1.318 -13.186 -8.576 1.00 0.00 C ATOM 512 C ALA A 29 -1.903 -13.069 -9.967 1.00 0.00 C ATOM 513 O ALA A 29 -2.129 -14.091 -10.596 1.00 0.00 O ATOM 514 CB ALA A 29 -2.162 -12.411 -7.526 1.00 0.00 C ATOM 0 H ALA A 29 0.235 -11.801 -8.251 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.350 -14.237 -8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.195 -12.758 -7.562 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.754 -12.586 -6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.130 -11.344 -7.749 1.00 0.00 H new