USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 12 GLN : amide:sc= -0.084 X(o=-0.084,f=-0.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.56) USER MOD Single : A 23 GLN : amide:sc= -0.718 K(o=-0.72,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.125 2.954 -1.120 1.00 0.00 N ATOM 115 CA LEU A 7 -12.807 3.532 -0.693 1.00 0.00 C ATOM 116 C LEU A 7 -11.913 2.427 -0.106 1.00 0.00 C ATOM 117 O LEU A 7 -10.720 2.412 -0.333 1.00 0.00 O ATOM 118 CB LEU A 7 -13.127 4.591 0.372 1.00 0.00 C ATOM 119 CG LEU A 7 -12.555 5.950 -0.053 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.669 6.815 -0.651 1.00 0.00 C ATOM 121 CD2 LEU A 7 -11.963 6.660 1.168 1.00 0.00 C ATOM 0 HA LEU A 7 -12.270 3.972 -1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.206 4.667 0.508 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.705 4.293 1.332 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.776 5.794 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.259 7.779 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.092 6.313 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.450 6.969 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.557 7.625 0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.743 6.812 1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.167 6.049 1.594 1.00 0.00 H new ATOM 133 N ILE A 8 -12.492 1.502 0.635 1.00 0.00 N ATOM 134 CA ILE A 8 -11.696 0.380 1.237 1.00 0.00 C ATOM 135 C ILE A 8 -11.088 -0.466 0.109 1.00 0.00 C ATOM 136 O ILE A 8 -9.946 -0.876 0.189 1.00 0.00 O ATOM 137 CB ILE A 8 -12.689 -0.446 2.075 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.113 0.356 3.311 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.041 -1.761 2.530 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.355 -0.279 3.944 1.00 0.00 C ATOM 0 H ILE A 8 -13.489 1.479 0.848 1.00 0.00 H new ATOM 0 HA ILE A 8 -10.876 0.738 1.859 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.560 -0.670 1.460 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.299 0.383 4.035 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.324 1.388 3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.756 -2.333 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.745 -2.342 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.162 -1.543 3.136 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.650 0.296 4.822 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.171 -0.282 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.129 -1.303 4.241 1.00 0.00 H new ATOM 152 N TRP A 9 -11.848 -0.716 -0.936 1.00 0.00 N ATOM 153 CA TRP A 9 -11.335 -1.525 -2.087 1.00 0.00 C ATOM 154 C TRP A 9 -10.153 -0.803 -2.747 1.00 0.00 C ATOM 155 O TRP A 9 -9.161 -1.425 -3.078 1.00 0.00 O ATOM 156 CB TRP A 9 -12.506 -1.664 -3.067 1.00 0.00 C ATOM 157 CG TRP A 9 -13.457 -2.703 -2.560 1.00 0.00 C ATOM 158 CD1 TRP A 9 -14.762 -2.489 -2.279 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.199 -4.107 -2.271 1.00 0.00 C ATOM 160 NE1 TRP A 9 -15.323 -3.673 -1.835 1.00 0.00 N ATOM 161 CE2 TRP A 9 -14.400 -4.700 -1.811 1.00 0.00 C ATOM 162 CE3 TRP A 9 -12.051 -4.916 -2.360 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -14.458 -6.049 -1.454 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -12.107 -6.271 -2.002 1.00 0.00 C ATOM 165 CH2 TRP A 9 -13.306 -6.837 -1.550 1.00 0.00 C ATOM 0 H TRP A 9 -12.809 -0.390 -1.039 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.978 -2.504 -1.767 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.019 -0.708 -3.176 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.138 -1.943 -4.054 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -15.281 -1.548 -2.384 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -16.300 -3.775 -1.559 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.121 -4.491 -2.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.385 -6.481 -1.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.220 -6.882 -2.075 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.341 -7.881 -1.276 1.00 0.00 H new ATOM 176 N TRP A 10 -10.250 0.497 -2.930 1.00 0.00 N ATOM 177 CA TRP A 10 -9.124 1.260 -3.559 1.00 0.00 C ATOM 178 C TRP A 10 -7.929 1.283 -2.593 1.00 0.00 C ATOM 179 O TRP A 10 -6.803 1.043 -2.990 1.00 0.00 O ATOM 180 CB TRP A 10 -9.665 2.676 -3.812 1.00 0.00 C ATOM 181 CG TRP A 10 -8.608 3.531 -4.450 1.00 0.00 C ATOM 182 CD1 TRP A 10 -8.339 4.812 -4.104 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.680 3.196 -5.526 1.00 0.00 C ATOM 184 NE1 TRP A 10 -7.307 5.283 -4.897 1.00 0.00 N ATOM 185 CE2 TRP A 10 -6.867 4.326 -5.787 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.463 2.036 -6.292 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -5.878 4.304 -6.774 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.472 2.011 -7.282 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.680 3.142 -7.523 1.00 0.00 C ATOM 0 H TRP A 10 -11.060 1.060 -2.670 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.781 0.810 -4.490 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.542 2.628 -4.457 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.986 3.124 -2.871 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.847 5.375 -3.335 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.919 6.224 -4.831 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.066 1.157 -6.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.271 5.179 -6.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.317 1.114 -7.863 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.917 3.115 -8.287 1.00 0.00 H new ATOM 200 N LEU A 11 -8.177 1.560 -1.330 1.00 0.00 N ATOM 201 CA LEU A 11 -7.072 1.594 -0.319 1.00 0.00 C ATOM 202 C LEU A 11 -6.444 0.200 -0.194 1.00 0.00 C ATOM 203 O LEU A 11 -5.245 0.078 -0.069 1.00 0.00 O ATOM 204 CB LEU A 11 -7.715 2.023 1.010 1.00 0.00 C ATOM 205 CG LEU A 11 -7.507 3.526 1.261 1.00 0.00 C ATOM 206 CD1 LEU A 11 -6.012 3.846 1.372 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.118 4.345 0.117 1.00 0.00 C ATOM 0 H LEU A 11 -9.104 1.765 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.280 2.286 -0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.781 1.797 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.282 1.450 1.830 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.001 3.788 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.881 4.913 1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.580 3.284 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.511 3.568 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.964 5.407 0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.639 4.071 -0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.186 4.139 0.053 1.00 0.00 H new ATOM 219 N GLN A 12 -7.245 -0.843 -0.240 1.00 0.00 N ATOM 220 CA GLN A 12 -6.709 -2.240 -0.138 1.00 0.00 C ATOM 221 C GLN A 12 -5.827 -2.550 -1.364 1.00 0.00 C ATOM 222 O GLN A 12 -4.853 -3.272 -1.261 1.00 0.00 O ATOM 223 CB GLN A 12 -7.952 -3.138 -0.088 1.00 0.00 C ATOM 224 CG GLN A 12 -7.555 -4.613 0.018 1.00 0.00 C ATOM 225 CD GLN A 12 -8.396 -5.434 -0.962 1.00 0.00 C ATOM 226 OE1 GLN A 12 -9.121 -6.321 -0.561 1.00 0.00 O ATOM 227 NE2 GLN A 12 -8.334 -5.176 -2.241 1.00 0.00 N ATOM 0 H GLN A 12 -8.258 -0.783 -0.345 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.080 -2.393 0.739 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.571 -2.862 0.765 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.554 -2.983 -0.983 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.495 -4.733 -0.205 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.709 -4.971 1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.726 -4.431 -2.582 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.894 -5.719 -2.899 1.00 0.00 H new ATOM 236 N TYR A 13 -6.151 -2.001 -2.513 1.00 0.00 N ATOM 237 CA TYR A 13 -5.327 -2.245 -3.740 1.00 0.00 C ATOM 238 C TYR A 13 -4.054 -1.385 -3.652 1.00 0.00 C ATOM 239 O TYR A 13 -2.962 -1.835 -3.956 1.00 0.00 O ATOM 240 CB TYR A 13 -6.195 -1.800 -4.929 1.00 0.00 C ATOM 241 CG TYR A 13 -6.483 -2.972 -5.841 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.530 -3.377 -6.785 1.00 0.00 C ATOM 243 CD2 TYR A 13 -7.704 -3.651 -5.746 1.00 0.00 C ATOM 244 CE1 TYR A 13 -5.798 -4.459 -7.631 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.972 -4.733 -6.594 1.00 0.00 C ATOM 246 CZ TYR A 13 -7.018 -5.137 -7.537 1.00 0.00 C ATOM 247 OH TYR A 13 -7.281 -6.202 -8.374 1.00 0.00 O ATOM 0 H TYR A 13 -6.956 -1.391 -2.653 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.031 -3.289 -3.846 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.131 -1.376 -4.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.684 -1.015 -5.486 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.588 -2.854 -6.860 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.439 -3.340 -5.019 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.062 -4.771 -8.357 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.914 -5.256 -6.521 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.171 -6.561 -8.177 1.00 0.00 H new ATOM 257 N PHE A 14 -4.205 -0.147 -3.230 1.00 0.00 N ATOM 258 CA PHE A 14 -3.035 0.779 -3.100 1.00 0.00 C ATOM 259 C PHE A 14 -2.131 0.373 -1.923 1.00 0.00 C ATOM 260 O PHE A 14 -0.932 0.572 -1.986 1.00 0.00 O ATOM 261 CB PHE A 14 -3.631 2.173 -2.865 1.00 0.00 C ATOM 262 CG PHE A 14 -2.697 3.226 -3.418 1.00 0.00 C ATOM 263 CD1 PHE A 14 -1.563 3.611 -2.691 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.965 3.815 -4.659 1.00 0.00 C ATOM 265 CE1 PHE A 14 -0.699 4.585 -3.204 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.101 4.789 -5.173 1.00 0.00 C ATOM 267 CZ PHE A 14 -0.967 5.174 -4.445 1.00 0.00 C ATOM 0 H PHE A 14 -5.101 0.263 -2.968 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.410 0.751 -3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.606 2.248 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.789 2.337 -1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.355 3.156 -1.734 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.839 3.518 -5.220 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.174 4.882 -2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.308 5.244 -6.130 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.300 5.925 -4.842 1.00 0.00 H new ATOM 277 N ILE A 15 -2.680 -0.185 -0.862 1.00 0.00 N ATOM 278 CA ILE A 15 -1.834 -0.595 0.311 1.00 0.00 C ATOM 279 C ILE A 15 -0.763 -1.621 -0.104 1.00 0.00 C ATOM 280 O ILE A 15 0.287 -1.678 0.506 1.00 0.00 O ATOM 281 CB ILE A 15 -2.796 -1.161 1.379 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.098 -1.132 2.746 1.00 0.00 C ATOM 283 CG2 ILE A 15 -3.214 -2.603 1.054 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.121 -1.358 3.862 1.00 0.00 C ATOM 0 H ILE A 15 -3.677 -0.373 -0.759 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.285 0.257 0.713 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.694 -0.544 1.393 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.328 -1.902 2.786 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.599 -0.174 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.891 -2.969 1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.719 -2.627 0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.329 -3.239 1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.617 -1.336 4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.876 -0.572 3.829 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.600 -2.327 3.725 1.00 0.00 H new ATOM 296 N THR A 16 -1.008 -2.418 -1.127 1.00 0.00 N ATOM 297 CA THR A 16 0.014 -3.427 -1.569 1.00 0.00 C ATOM 298 C THR A 16 1.290 -2.702 -2.024 1.00 0.00 C ATOM 299 O THR A 16 2.383 -3.035 -1.598 1.00 0.00 O ATOM 300 CB THR A 16 -0.617 -4.197 -2.740 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.855 -4.761 -2.330 1.00 0.00 O ATOM 302 CG2 THR A 16 0.320 -5.319 -3.194 1.00 0.00 C ATOM 0 H THR A 16 -1.870 -2.411 -1.672 1.00 0.00 H new ATOM 0 HA THR A 16 0.289 -4.106 -0.762 1.00 0.00 H new ATOM 0 HB THR A 16 -0.783 -3.507 -3.567 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.256 -5.250 -3.079 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.135 -5.859 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.270 -4.892 -3.516 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.493 -6.006 -2.366 1.00 0.00 H new ATOM 310 N ARG A 17 1.154 -1.710 -2.874 1.00 0.00 N ATOM 311 CA ARG A 17 2.350 -0.951 -3.355 1.00 0.00 C ATOM 312 C ARG A 17 2.783 0.061 -2.285 1.00 0.00 C ATOM 313 O ARG A 17 3.961 0.302 -2.112 1.00 0.00 O ATOM 314 CB ARG A 17 1.917 -0.234 -4.639 1.00 0.00 C ATOM 315 CG ARG A 17 3.159 0.184 -5.435 1.00 0.00 C ATOM 316 CD ARG A 17 2.829 0.237 -6.932 1.00 0.00 C ATOM 317 NE ARG A 17 2.508 1.667 -7.221 1.00 0.00 N ATOM 318 CZ ARG A 17 1.274 2.091 -7.140 1.00 0.00 C ATOM 319 NH1 ARG A 17 0.432 1.844 -8.112 1.00 0.00 N ATOM 320 NH2 ARG A 17 0.887 2.763 -6.085 1.00 0.00 N ATOM 0 H ARG A 17 0.262 -1.394 -3.255 1.00 0.00 H new ATOM 0 HA ARG A 17 3.198 -1.608 -3.547 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.290 -0.891 -5.241 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.317 0.642 -4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.507 1.160 -5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.970 -0.523 -5.258 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.673 -0.105 -7.532 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.985 -0.410 -7.171 1.00 0.00 H new ATOM 0 HE ARG A 17 3.253 2.313 -7.482 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.739 1.321 -8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.531 2.175 -8.049 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.547 2.953 -5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.075 3.096 -6.017 1.00 0.00 H new ATOM 334 N ALA A 18 1.843 0.647 -1.571 1.00 0.00 N ATOM 335 CA ALA A 18 2.191 1.643 -0.504 1.00 0.00 C ATOM 336 C ALA A 18 3.040 0.983 0.591 1.00 0.00 C ATOM 337 O ALA A 18 4.006 1.564 1.043 1.00 0.00 O ATOM 338 CB ALA A 18 0.858 2.128 0.073 1.00 0.00 C ATOM 0 H ALA A 18 0.844 0.475 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 18 2.775 2.470 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.046 2.859 0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.266 2.589 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.312 1.281 0.489 1.00 0.00 H new ATOM 344 N GLU A 19 2.698 -0.216 1.011 1.00 0.00 N ATOM 345 CA GLU A 19 3.504 -0.906 2.076 1.00 0.00 C ATOM 346 C GLU A 19 4.936 -1.154 1.575 1.00 0.00 C ATOM 347 O GLU A 19 5.893 -0.957 2.301 1.00 0.00 O ATOM 348 CB GLU A 19 2.787 -2.232 2.355 1.00 0.00 C ATOM 349 CG GLU A 19 3.295 -2.829 3.671 1.00 0.00 C ATOM 350 CD GLU A 19 3.791 -4.259 3.440 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.959 -5.133 3.268 1.00 0.00 O ATOM 352 OE2 GLU A 19 4.996 -4.455 3.437 1.00 0.00 O ATOM 0 H GLU A 19 1.898 -0.745 0.664 1.00 0.00 H new ATOM 0 HA GLU A 19 3.581 -0.304 2.981 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.711 -2.069 2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.962 -2.930 1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.102 -2.215 4.071 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.496 -2.828 4.413 1.00 0.00 H new ATOM 359 N ALA A 20 5.076 -1.575 0.336 1.00 0.00 N ATOM 360 CA ALA A 20 6.432 -1.834 -0.244 1.00 0.00 C ATOM 361 C ALA A 20 7.176 -0.503 -0.436 1.00 0.00 C ATOM 362 O ALA A 20 8.353 -0.396 -0.144 1.00 0.00 O ATOM 363 CB ALA A 20 6.179 -2.518 -1.593 1.00 0.00 C ATOM 0 H ALA A 20 4.299 -1.751 -0.302 1.00 0.00 H new ATOM 0 HA ALA A 20 7.048 -2.457 0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.132 -2.737 -2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.631 -3.447 -1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.593 -1.857 -2.232 1.00 0.00 H new ATOM 369 N HIS A 21 6.488 0.509 -0.920 1.00 0.00 N ATOM 370 CA HIS A 21 7.132 1.847 -1.134 1.00 0.00 C ATOM 371 C HIS A 21 7.461 2.507 0.215 1.00 0.00 C ATOM 372 O HIS A 21 8.470 3.178 0.341 1.00 0.00 O ATOM 373 CB HIS A 21 6.107 2.689 -1.908 1.00 0.00 C ATOM 374 CG HIS A 21 6.119 2.317 -3.369 1.00 0.00 C ATOM 375 ND1 HIS A 21 5.712 3.201 -4.359 1.00 0.00 N ATOM 376 CD2 HIS A 21 6.478 1.162 -4.025 1.00 0.00 C ATOM 377 CE1 HIS A 21 5.836 2.569 -5.540 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.298 1.325 -5.394 1.00 0.00 N ATOM 0 H HIS A 21 5.502 0.464 -1.177 1.00 0.00 H new ATOM 0 HA HIS A 21 8.070 1.756 -1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.111 2.532 -1.494 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.336 3.748 -1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 21 6.844 0.265 -3.549 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.591 3.015 -6.493 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.480 0.641 -6.129 1.00 0.00 H new ATOM 386 N LEU A 22 6.618 2.315 1.212 1.00 0.00 N ATOM 387 CA LEU A 22 6.851 2.916 2.570 1.00 0.00 C ATOM 388 C LEU A 22 8.174 2.417 3.174 1.00 0.00 C ATOM 389 O LEU A 22 8.864 3.167 3.838 1.00 0.00 O ATOM 390 CB LEU A 22 5.661 2.462 3.428 1.00 0.00 C ATOM 391 CG LEU A 22 5.743 3.076 4.833 1.00 0.00 C ATOM 392 CD1 LEU A 22 4.413 3.747 5.185 1.00 0.00 C ATOM 393 CD2 LEU A 22 6.035 1.974 5.856 1.00 0.00 C ATOM 0 H LEU A 22 5.766 1.758 1.138 1.00 0.00 H new ATOM 0 HA LEU A 22 6.925 4.002 2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.727 2.758 2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.652 1.374 3.500 1.00 0.00 H new ATOM 0 HG LEU A 22 6.541 3.818 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.477 4.181 6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.199 4.533 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.614 3.006 5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.093 2.410 6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.236 1.233 5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.983 1.495 5.614 1.00 0.00 H new ATOM 405 N GLN A 23 8.531 1.175 2.953 1.00 0.00 N ATOM 406 CA GLN A 23 9.811 0.642 3.520 1.00 0.00 C ATOM 407 C GLN A 23 10.970 0.894 2.540 1.00 0.00 C ATOM 408 O GLN A 23 11.711 -0.014 2.209 1.00 0.00 O ATOM 409 CB GLN A 23 9.566 -0.860 3.715 1.00 0.00 C ATOM 410 CG GLN A 23 8.673 -1.085 4.938 1.00 0.00 C ATOM 411 CD GLN A 23 8.378 -2.579 5.084 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.201 -3.322 5.578 1.00 0.00 O ATOM 413 NE2 GLN A 23 7.238 -3.055 4.675 1.00 0.00 N ATOM 0 H GLN A 23 7.991 0.506 2.404 1.00 0.00 H new ATOM 0 HA GLN A 23 10.086 1.126 4.457 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.094 -1.279 2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.516 -1.379 3.846 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.166 -0.711 5.835 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.742 -0.528 4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.545 -2.432 4.260 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.038 -4.051 4.770 1.00 0.00 H new ATOM 422 N VAL A 24 11.126 2.123 2.078 1.00 0.00 N ATOM 423 CA VAL A 24 12.224 2.478 1.114 1.00 0.00 C ATOM 424 C VAL A 24 12.220 1.489 -0.067 1.00 0.00 C ATOM 425 O VAL A 24 13.241 0.917 -0.408 1.00 0.00 O ATOM 426 CB VAL A 24 13.542 2.405 1.915 1.00 0.00 C ATOM 427 CG1 VAL A 24 14.673 3.068 1.121 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.401 3.136 3.257 1.00 0.00 C ATOM 0 H VAL A 24 10.525 2.906 2.336 1.00 0.00 H new ATOM 0 HA VAL A 24 12.094 3.474 0.691 1.00 0.00 H new ATOM 0 HB VAL A 24 13.770 1.354 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 24 15.600 3.013 1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.802 2.551 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.423 4.113 0.935 1.00 0.00 H new ATOM 0 HG21 VAL A 24 14.340 3.073 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.155 4.183 3.077 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.607 2.672 3.842 1.00 0.00 H new ATOM 438 N TRP A 25 11.067 1.283 -0.680 1.00 0.00 N ATOM 439 CA TRP A 25 10.943 0.330 -1.837 1.00 0.00 C ATOM 440 C TRP A 25 11.574 -1.023 -1.457 1.00 0.00 C ATOM 441 O TRP A 25 12.490 -1.504 -2.103 1.00 0.00 O ATOM 442 CB TRP A 25 11.667 1.004 -3.015 1.00 0.00 C ATOM 443 CG TRP A 25 10.689 1.780 -3.849 1.00 0.00 C ATOM 444 CD1 TRP A 25 9.917 2.802 -3.407 1.00 0.00 C ATOM 445 CD2 TRP A 25 10.370 1.614 -5.263 1.00 0.00 C ATOM 446 NE1 TRP A 25 9.146 3.271 -4.456 1.00 0.00 N ATOM 447 CE2 TRP A 25 9.389 2.572 -5.620 1.00 0.00 C ATOM 448 CE3 TRP A 25 10.829 0.736 -6.262 1.00 0.00 C ATOM 449 CZ2 TRP A 25 8.884 2.654 -6.921 1.00 0.00 C ATOM 450 CZ3 TRP A 25 10.323 0.816 -7.569 1.00 0.00 C ATOM 451 CH2 TRP A 25 9.354 1.772 -7.898 1.00 0.00 C ATOM 0 H TRP A 25 10.195 1.744 -0.420 1.00 0.00 H new ATOM 0 HA TRP A 25 9.907 0.122 -2.106 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.445 1.669 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 25 12.160 0.250 -3.628 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.905 3.188 -2.399 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.480 4.039 -4.378 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.577 -0.005 -6.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.137 3.393 -7.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.684 0.135 -8.326 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.970 1.828 -8.906 1.00 0.00 H new ATOM 462 N ILE A 26 11.078 -1.622 -0.395 1.00 0.00 N ATOM 463 CA ILE A 26 11.615 -2.940 0.083 1.00 0.00 C ATOM 464 C ILE A 26 11.584 -4.003 -1.037 1.00 0.00 C ATOM 465 O ILE A 26 10.544 -4.259 -1.615 1.00 0.00 O ATOM 466 CB ILE A 26 10.734 -3.337 1.290 1.00 0.00 C ATOM 467 CG1 ILE A 26 11.297 -4.607 1.939 1.00 0.00 C ATOM 468 CG2 ILE A 26 9.279 -3.586 0.866 1.00 0.00 C ATOM 469 CD1 ILE A 26 11.458 -4.396 3.447 1.00 0.00 C ATOM 0 H ILE A 26 10.314 -1.247 0.167 1.00 0.00 H new ATOM 0 HA ILE A 26 12.663 -2.866 0.374 1.00 0.00 H new ATOM 0 HB ILE A 26 10.746 -2.512 2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.630 -5.448 1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 26 12.260 -4.857 1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.688 -3.863 1.739 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.869 -2.678 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.246 -4.394 0.135 1.00 0.00 H new ATOM 0 HD11 ILE A 26 11.858 -5.303 3.901 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.143 -3.567 3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.488 -4.168 3.888 1.00 0.00 H new