USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot 176:sc= -0.0287 USER MOD Set 1.2: A 16 CYS SG : rot -51:sc= -0.798 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.26 X(o=-2.1,f=-2.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00259 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00829 X(o=-0.0083,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.256 -3.992 -3.874 1.00 0.00 N ATOM 82 CA LYS A 9 -9.913 -3.656 -3.416 1.00 0.00 C ATOM 83 C LYS A 9 -9.931 -3.217 -1.956 1.00 0.00 C ATOM 84 O LYS A 9 -10.219 -2.065 -1.632 1.00 0.00 O ATOM 85 CB LYS A 9 -9.318 -2.547 -4.286 1.00 0.00 C ATOM 86 CG LYS A 9 -9.476 -2.792 -5.777 1.00 0.00 C ATOM 87 CD LYS A 9 -8.979 -1.610 -6.592 1.00 0.00 C ATOM 88 CE LYS A 9 -8.981 -1.920 -8.081 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.074 -0.683 -8.905 1.00 0.00 N ATOM 0 HA LYS A 9 -9.293 -4.548 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.794 -1.601 -4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.258 -2.444 -4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.924 -3.688 -6.060 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.525 -2.978 -6.007 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.610 -0.742 -6.399 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.970 -1.347 -6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.071 -2.462 -8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.820 -2.576 -8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.072 -0.937 -9.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.954 -0.179 -8.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.260 -0.068 -8.702 1.00 0.00 H new ATOM 103 N PRO A 10 -9.614 -4.156 -1.051 1.00 0.00 N ATOM 104 CA PRO A 10 -9.585 -3.888 0.390 1.00 0.00 C ATOM 105 C PRO A 10 -8.428 -2.976 0.787 1.00 0.00 C ATOM 106 O PRO A 10 -8.325 -2.555 1.939 1.00 0.00 O ATOM 107 CB PRO A 10 -9.405 -5.278 1.006 1.00 0.00 C ATOM 108 CG PRO A 10 -8.738 -6.080 -0.058 1.00 0.00 C ATOM 109 CD PRO A 10 -9.261 -5.550 -1.365 1.00 0.00 C ATOM 0 HA PRO A 10 -10.484 -3.371 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.797 -5.235 1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.364 -5.713 1.288 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.654 -5.979 -0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.965 -7.140 0.052 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.508 -5.607 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.126 -6.116 -1.711 1.00 0.00 H new ATOM 117 N TYR A 11 -7.562 -2.675 -0.174 1.00 0.00 N ATOM 118 CA TYR A 11 -6.412 -1.814 0.075 1.00 0.00 C ATOM 119 C TYR A 11 -6.532 -0.506 -0.700 1.00 0.00 C ATOM 120 O TYR A 11 -6.930 -0.497 -1.864 1.00 0.00 O ATOM 121 CB TYR A 11 -5.118 -2.533 -0.311 1.00 0.00 C ATOM 122 CG TYR A 11 -4.979 -3.905 0.308 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.478 -5.032 -0.333 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.349 -4.075 1.535 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.354 -6.288 0.229 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.220 -5.327 2.104 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.724 -6.430 1.447 1.00 0.00 C ATOM 128 OH TYR A 11 -4.598 -7.679 2.011 1.00 0.00 O ATOM 0 H TYR A 11 -7.635 -3.015 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.387 -1.582 1.140 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.075 -2.627 -1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.268 -1.920 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.972 -4.924 -1.288 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.954 -3.213 2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.748 -7.153 -0.283 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.727 -5.442 3.058 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.129 -7.605 2.868 1.00 0.00 H new ATOM 138 N GLU A 12 -6.184 0.597 -0.045 1.00 0.00 N ATOM 139 CA GLU A 12 -6.252 1.911 -0.672 1.00 0.00 C ATOM 140 C GLU A 12 -5.067 2.776 -0.253 1.00 0.00 C ATOM 141 O GLU A 12 -4.610 2.713 0.888 1.00 0.00 O ATOM 142 CB GLU A 12 -7.563 2.609 -0.303 1.00 0.00 C ATOM 143 CG GLU A 12 -8.699 2.323 -1.271 1.00 0.00 C ATOM 144 CD GLU A 12 -9.489 1.085 -0.892 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.767 0.903 0.312 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.830 0.299 -1.801 1.00 0.00 O ATOM 0 H GLU A 12 -5.852 0.606 0.919 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.214 1.772 -1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.862 2.296 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.393 3.685 -0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.369 3.182 -1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.293 2.198 -2.275 1.00 0.00 H new ATOM 153 N CYS A 13 -4.573 3.584 -1.186 1.00 0.00 N ATOM 154 CA CYS A 13 -3.441 4.462 -0.916 1.00 0.00 C ATOM 155 C CYS A 13 -3.892 5.722 -0.183 1.00 0.00 C ATOM 156 O CYS A 13 -4.618 6.550 -0.735 1.00 0.00 O ATOM 157 CB CYS A 13 -2.741 4.842 -2.223 1.00 0.00 C ATOM 158 SG CYS A 13 -1.377 6.032 -2.017 1.00 0.00 S ATOM 0 H CYS A 13 -4.939 3.649 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.740 3.924 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.352 3.937 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.477 5.264 -2.908 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.788 6.219 -3.161 1.00 0.00 H new ATOM 163 N THR A 14 -3.456 5.861 1.066 1.00 0.00 N ATOM 164 CA THR A 14 -3.815 7.018 1.876 1.00 0.00 C ATOM 165 C THR A 14 -3.169 8.289 1.336 1.00 0.00 C ATOM 166 O THR A 14 -3.645 9.395 1.590 1.00 0.00 O ATOM 167 CB THR A 14 -3.395 6.827 3.345 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.033 6.390 3.413 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.293 5.812 4.037 1.00 0.00 C ATOM 0 H THR A 14 -2.854 5.186 1.538 1.00 0.00 H new ATOM 0 HA THR A 14 -4.899 7.115 1.825 1.00 0.00 H new ATOM 0 HB THR A 14 -3.495 7.785 3.855 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.774 6.273 4.351 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.977 5.694 5.073 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.325 6.161 4.010 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.221 4.853 3.524 1.00 0.00 H new ATOM 177 N ASP A 15 -2.082 8.123 0.590 1.00 0.00 N ATOM 178 CA ASP A 15 -1.371 9.258 0.012 1.00 0.00 C ATOM 179 C ASP A 15 -2.260 10.013 -0.972 1.00 0.00 C ATOM 180 O ASP A 15 -2.453 11.222 -0.848 1.00 0.00 O ATOM 181 CB ASP A 15 -0.098 8.784 -0.692 1.00 0.00 C ATOM 182 CG ASP A 15 0.997 9.832 -0.674 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.725 10.983 -1.075 1.00 0.00 O ATOM 184 OD2 ASP A 15 2.127 9.502 -0.258 1.00 0.00 O ATOM 0 H ASP A 15 -1.674 7.214 0.371 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.099 9.935 0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.264 7.876 -0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.332 8.525 -1.725 1.00 0.00 H new ATOM 189 N CYS A 16 -2.798 9.291 -1.949 1.00 0.00 N ATOM 190 CA CYS A 16 -3.665 9.892 -2.955 1.00 0.00 C ATOM 191 C CYS A 16 -5.093 9.369 -2.825 1.00 0.00 C ATOM 192 O CYS A 16 -6.055 10.132 -2.909 1.00 0.00 O ATOM 193 CB CYS A 16 -3.131 9.601 -4.359 1.00 0.00 C ATOM 194 SG CYS A 16 -3.108 7.832 -4.794 1.00 0.00 S ATOM 0 H CYS A 16 -2.649 8.289 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.674 10.970 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.742 10.135 -5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.119 9.997 -4.441 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.511 7.162 -3.854 1.00 0.00 H new ATOM 199 N GLY A 17 -5.223 8.062 -2.617 1.00 0.00 N ATOM 200 CA GLY A 17 -6.536 7.460 -2.478 1.00 0.00 C ATOM 201 C GLY A 17 -6.765 6.334 -3.467 1.00 0.00 C ATOM 202 O GLY A 17 -7.900 5.906 -3.680 1.00 0.00 O ATOM 0 H GLY A 17 -4.442 7.410 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.652 7.078 -1.464 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.300 8.225 -2.619 1.00 0.00 H new ATOM 206 N LYS A 18 -5.686 5.853 -4.074 1.00 0.00 N ATOM 207 CA LYS A 18 -5.773 4.771 -5.047 1.00 0.00 C ATOM 208 C LYS A 18 -6.235 3.478 -4.382 1.00 0.00 C ATOM 209 O LYS A 18 -6.440 3.431 -3.169 1.00 0.00 O ATOM 210 CB LYS A 18 -4.417 4.553 -5.722 1.00 0.00 C ATOM 211 CG LYS A 18 -4.522 4.010 -7.136 1.00 0.00 C ATOM 212 CD LYS A 18 -3.317 4.403 -7.975 1.00 0.00 C ATOM 213 CE LYS A 18 -3.499 5.778 -8.601 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.532 6.015 -9.708 1.00 0.00 N ATOM 0 H LYS A 18 -4.740 6.196 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.506 5.054 -5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.875 5.499 -5.744 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.827 3.862 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.606 2.924 -7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.431 4.386 -7.605 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.422 4.401 -7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.161 3.662 -8.759 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.516 5.872 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.372 6.545 -7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.688 6.962 -10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.561 5.950 -9.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.670 5.299 -10.449 1.00 0.00 H new ATOM 228 N ALA A 19 -6.395 2.430 -5.184 1.00 0.00 N ATOM 229 CA ALA A 19 -6.829 1.136 -4.672 1.00 0.00 C ATOM 230 C ALA A 19 -5.996 0.004 -5.264 1.00 0.00 C ATOM 231 O ALA A 19 -5.404 0.150 -6.333 1.00 0.00 O ATOM 232 CB ALA A 19 -8.305 0.919 -4.970 1.00 0.00 C ATOM 0 H ALA A 19 -6.231 2.452 -6.190 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.683 1.133 -3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.616 -0.051 -4.582 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.892 1.705 -4.494 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.467 0.948 -6.048 1.00 0.00 H new ATOM 238 N PHE A 20 -5.954 -1.123 -4.561 1.00 0.00 N ATOM 239 CA PHE A 20 -5.191 -2.279 -5.017 1.00 0.00 C ATOM 240 C PHE A 20 -5.738 -3.566 -4.405 1.00 0.00 C ATOM 241 O PHE A 20 -5.704 -3.752 -3.190 1.00 0.00 O ATOM 242 CB PHE A 20 -3.713 -2.117 -4.655 1.00 0.00 C ATOM 243 CG PHE A 20 -3.101 -0.853 -5.188 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.155 0.321 -4.454 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.472 -0.839 -6.422 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.592 1.486 -4.941 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.907 0.322 -6.914 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.968 1.486 -6.173 1.00 0.00 C ATOM 0 H PHE A 20 -6.439 -1.260 -3.674 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.287 -2.342 -6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.609 -2.132 -3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.157 -2.971 -5.041 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.643 0.326 -3.490 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.423 -1.746 -7.006 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.640 2.394 -4.359 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.418 0.319 -7.877 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.528 2.395 -6.557 1.00 0.00 H new ATOM 258 N GLY A 21 -6.241 -4.453 -5.259 1.00 0.00 N ATOM 259 CA GLY A 21 -6.789 -5.710 -4.785 1.00 0.00 C ATOM 260 C GLY A 21 -5.793 -6.502 -3.961 1.00 0.00 C ATOM 261 O GLY A 21 -6.177 -7.374 -3.180 1.00 0.00 O ATOM 0 H GLY A 21 -6.279 -4.323 -6.270 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.677 -5.512 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.108 -6.309 -5.638 1.00 0.00 H new ATOM 265 N LEU A 22 -4.511 -6.201 -4.136 1.00 0.00 N ATOM 266 CA LEU A 22 -3.456 -6.893 -3.403 1.00 0.00 C ATOM 267 C LEU A 22 -2.807 -5.966 -2.380 1.00 0.00 C ATOM 268 O LEU A 22 -2.983 -4.749 -2.429 1.00 0.00 O ATOM 269 CB LEU A 22 -2.398 -7.423 -4.372 1.00 0.00 C ATOM 270 CG LEU A 22 -2.626 -8.838 -4.906 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.373 -9.357 -5.593 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.046 -9.772 -3.781 1.00 0.00 C ATOM 0 H LEU A 22 -4.177 -5.483 -4.779 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.906 -7.732 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.337 -6.741 -5.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.430 -7.397 -3.872 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.430 -8.803 -5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.554 -10.365 -5.967 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.117 -8.702 -6.426 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.549 -9.377 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.204 -10.774 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.264 -9.802 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.972 -9.410 -3.334 1.00 0.00 H new ATOM 284 N LYS A 23 -2.053 -6.551 -1.455 1.00 0.00 N ATOM 285 CA LYS A 23 -1.373 -5.779 -0.421 1.00 0.00 C ATOM 286 C LYS A 23 0.010 -5.340 -0.891 1.00 0.00 C ATOM 287 O LYS A 23 0.524 -4.308 -0.460 1.00 0.00 O ATOM 288 CB LYS A 23 -1.250 -6.603 0.862 1.00 0.00 C ATOM 289 CG LYS A 23 -0.427 -5.925 1.944 1.00 0.00 C ATOM 290 CD LYS A 23 -1.284 -5.017 2.809 1.00 0.00 C ATOM 291 CE LYS A 23 -0.444 -3.963 3.515 1.00 0.00 C ATOM 292 NZ LYS A 23 0.115 -4.468 4.799 1.00 0.00 N ATOM 0 H LYS A 23 -1.897 -7.558 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.968 -4.889 -0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.248 -6.806 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.798 -7.566 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.048 -6.681 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.372 -5.343 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.037 -4.529 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.817 -5.614 3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.371 -3.651 2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.055 -3.081 3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.681 -3.720 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.663 -4.742 5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.718 -5.295 4.614 1.00 0.00 H new ATOM 306 N SER A 24 0.606 -6.130 -1.779 1.00 0.00 N ATOM 307 CA SER A 24 1.931 -5.824 -2.306 1.00 0.00 C ATOM 308 C SER A 24 1.846 -4.790 -3.424 1.00 0.00 C ATOM 309 O SER A 24 2.764 -3.994 -3.620 1.00 0.00 O ATOM 310 CB SER A 24 2.604 -7.097 -2.823 1.00 0.00 C ATOM 311 OG SER A 24 3.808 -6.795 -3.507 1.00 0.00 O ATOM 0 H SER A 24 0.192 -6.986 -2.148 1.00 0.00 H new ATOM 0 HA SER A 24 2.530 -5.408 -1.496 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.814 -7.766 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.925 -7.625 -3.492 1.00 0.00 H new ATOM 0 HG SER A 24 4.220 -7.625 -3.826 1.00 0.00 H new ATOM 317 N GLN A 25 0.736 -4.809 -4.155 1.00 0.00 N ATOM 318 CA GLN A 25 0.530 -3.874 -5.255 1.00 0.00 C ATOM 319 C GLN A 25 0.477 -2.437 -4.746 1.00 0.00 C ATOM 320 O GLN A 25 0.870 -1.504 -5.447 1.00 0.00 O ATOM 321 CB GLN A 25 -0.761 -4.210 -6.003 1.00 0.00 C ATOM 322 CG GLN A 25 -0.602 -5.330 -7.018 1.00 0.00 C ATOM 323 CD GLN A 25 -1.568 -5.207 -8.180 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.309 -4.486 -9.144 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.691 -5.911 -8.095 1.00 0.00 N ATOM 0 H GLN A 25 -0.034 -5.461 -4.006 1.00 0.00 H new ATOM 0 HA GLN A 25 1.373 -3.967 -5.940 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.527 -4.492 -5.280 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.118 -3.316 -6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.420 -5.328 -7.398 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.756 -6.289 -6.523 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.866 -6.496 -7.278 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.379 -5.867 -8.847 1.00 0.00 H new ATOM 334 N LEU A 26 -0.011 -2.266 -3.522 1.00 0.00 N ATOM 335 CA LEU A 26 -0.116 -0.943 -2.918 1.00 0.00 C ATOM 336 C LEU A 26 1.236 -0.479 -2.385 1.00 0.00 C ATOM 337 O LEU A 26 1.684 0.630 -2.682 1.00 0.00 O ATOM 338 CB LEU A 26 -1.145 -0.957 -1.786 1.00 0.00 C ATOM 339 CG LEU A 26 -1.099 0.229 -0.822 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.462 1.518 -1.544 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.032 -0.005 0.356 1.00 0.00 C ATOM 0 H LEU A 26 -0.340 -3.028 -2.929 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.442 -0.244 -3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.141 -1.002 -2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.010 -1.873 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.082 0.324 -0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.424 2.351 -0.842 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.754 1.693 -2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.469 1.434 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.986 0.849 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.053 -0.126 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.727 -0.906 0.889 1.00 0.00 H new ATOM 353 N ILE A 27 1.882 -1.334 -1.600 1.00 0.00 N ATOM 354 CA ILE A 27 3.185 -1.012 -1.030 1.00 0.00 C ATOM 355 C ILE A 27 4.136 -0.482 -2.097 1.00 0.00 C ATOM 356 O ILE A 27 4.804 0.533 -1.898 1.00 0.00 O ATOM 357 CB ILE A 27 3.822 -2.241 -0.354 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.901 -2.784 0.740 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.184 -1.882 0.222 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.237 -4.196 1.167 1.00 0.00 C ATOM 0 H ILE A 27 1.525 -2.255 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 27 3.019 -0.239 -0.279 1.00 0.00 H new ATOM 0 HB ILE A 27 3.960 -3.019 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.956 -2.128 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.871 -2.756 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.621 -2.760 0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.839 -1.538 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.069 -1.090 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.544 -4.516 1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.154 -4.865 0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.256 -4.226 1.554 1.00 0.00 H new ATOM 372 N ILE A 28 4.192 -1.175 -3.229 1.00 0.00 N ATOM 373 CA ILE A 28 5.060 -0.771 -4.329 1.00 0.00 C ATOM 374 C ILE A 28 4.632 0.576 -4.901 1.00 0.00 C ATOM 375 O ILE A 28 5.458 1.341 -5.400 1.00 0.00 O ATOM 376 CB ILE A 28 5.061 -1.819 -5.458 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.547 -3.170 -4.929 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.934 -1.351 -6.613 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.231 -4.328 -5.849 1.00 0.00 C ATOM 0 H ILE A 28 3.647 -2.018 -3.409 1.00 0.00 H new ATOM 0 HA ILE A 28 6.067 -0.686 -3.922 1.00 0.00 H new ATOM 0 HB ILE A 28 4.041 -1.939 -5.824 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.625 -3.124 -4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.092 -3.355 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.925 -2.102 -7.403 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.548 -0.409 -7.003 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.956 -1.206 -6.262 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.605 -5.253 -5.411 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.152 -4.401 -5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.708 -4.166 -6.815 1.00 0.00 H new ATOM 391 N HIS A 29 3.336 0.861 -4.824 1.00 0.00 N ATOM 392 CA HIS A 29 2.798 2.117 -5.332 1.00 0.00 C ATOM 393 C HIS A 29 3.173 3.279 -4.417 1.00 0.00 C ATOM 394 O HIS A 29 3.644 4.317 -4.879 1.00 0.00 O ATOM 395 CB HIS A 29 1.277 2.029 -5.466 1.00 0.00 C ATOM 396 CG HIS A 29 0.604 3.364 -5.548 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.498 4.083 -6.720 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.000 4.111 -4.594 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.141 5.215 -6.483 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.455 5.256 -5.200 1.00 0.00 N ATOM 0 H HIS A 29 2.639 0.239 -4.415 1.00 0.00 H new ATOM 0 HA HIS A 29 3.232 2.297 -6.316 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.032 1.453 -6.358 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.877 1.481 -4.613 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.857 3.787 -7.628 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.105 3.854 -3.550 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.368 5.977 -7.214 1.00 0.00 H new ATOM 408 N GLN A 30 2.960 3.095 -3.118 1.00 0.00 N ATOM 409 CA GLN A 30 3.275 4.128 -2.139 1.00 0.00 C ATOM 410 C GLN A 30 4.690 4.659 -2.343 1.00 0.00 C ATOM 411 O GLN A 30 5.022 5.758 -1.897 1.00 0.00 O ATOM 412 CB GLN A 30 3.124 3.578 -0.719 1.00 0.00 C ATOM 413 CG GLN A 30 1.683 3.301 -0.324 1.00 0.00 C ATOM 414 CD GLN A 30 1.475 3.322 1.177 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.379 3.674 1.936 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.279 2.945 1.615 1.00 0.00 N ATOM 0 H GLN A 30 2.571 2.241 -2.720 1.00 0.00 H new ATOM 0 HA GLN A 30 2.574 4.951 -2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.699 2.656 -0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.555 4.290 -0.015 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.034 4.044 -0.787 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.384 2.329 -0.715 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.441 2.661 0.951 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.081 2.940 2.616 1.00 0.00 H new ATOM 425 N ARG A 31 5.520 3.872 -3.020 1.00 0.00 N ATOM 426 CA ARG A 31 6.900 4.263 -3.283 1.00 0.00 C ATOM 427 C ARG A 31 6.954 5.518 -4.149 1.00 0.00 C ATOM 428 O ARG A 31 7.632 6.489 -3.813 1.00 0.00 O ATOM 429 CB ARG A 31 7.653 3.122 -3.970 1.00 0.00 C ATOM 430 CG ARG A 31 7.659 1.829 -3.172 1.00 0.00 C ATOM 431 CD ARG A 31 8.654 0.829 -3.740 1.00 0.00 C ATOM 432 NE ARG A 31 10.024 1.124 -3.328 1.00 0.00 N ATOM 433 CZ ARG A 31 11.090 0.506 -3.823 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.945 -0.437 -4.745 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.304 0.830 -3.397 1.00 0.00 N ATOM 0 H ARG A 31 5.261 2.960 -3.396 1.00 0.00 H new ATOM 0 HA ARG A 31 7.378 4.481 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.202 2.935 -4.945 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.682 3.433 -4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.909 2.043 -2.133 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.660 1.393 -3.176 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.385 -0.175 -3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.593 0.836 -4.828 1.00 0.00 H new ATOM 0 HE ARG A 31 10.170 1.845 -2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.013 -0.689 -5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.765 -0.910 -5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.419 1.555 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.122 0.354 -3.778 1.00 0.00 H new