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 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 72:sc= 0.194 USER MOD Single : A 21 HIS : no HD1:sc= -1.5 X(o=-1.5,f=-1.1) USER MOD Single : A 23 GLN : amide:sc= -0.0385 K(o=-0.039,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.616 1.294 -0.322 1.00 0.00 N ATOM 115 CA LEU A 7 -14.333 1.961 -0.725 1.00 0.00 C ATOM 116 C LEU A 7 -13.137 1.296 -0.012 1.00 0.00 C ATOM 117 O LEU A 7 -12.131 1.930 0.245 1.00 0.00 O ATOM 118 CB LEU A 7 -14.492 3.437 -0.336 1.00 0.00 C ATOM 119 CG LEU A 7 -13.507 4.298 -1.137 1.00 0.00 C ATOM 120 CD1 LEU A 7 -14.185 4.821 -2.405 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.051 5.481 -0.278 1.00 0.00 C ATOM 0 HA LEU A 7 -14.134 1.867 -1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.514 3.764 -0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.312 3.562 0.732 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.645 3.692 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.480 5.432 -2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.508 3.980 -3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.051 5.425 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.351 6.094 -0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.916 6.082 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.561 5.110 0.622 1.00 0.00 H new ATOM 133 N ILE A 8 -13.241 0.021 0.307 1.00 0.00 N ATOM 134 CA ILE A 8 -12.120 -0.695 1.004 1.00 0.00 C ATOM 135 C ILE A 8 -11.203 -1.389 -0.013 1.00 0.00 C ATOM 136 O ILE A 8 -9.996 -1.398 0.153 1.00 0.00 O ATOM 137 CB ILE A 8 -12.805 -1.718 1.929 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.470 -0.970 3.091 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.782 -2.718 2.483 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.345 -1.928 3.908 1.00 0.00 C ATOM 0 H ILE A 8 -14.060 -0.555 0.112 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.485 -0.011 1.567 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.552 -2.269 1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.707 -0.527 3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.077 -0.151 2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.287 -3.432 3.134 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.310 -3.251 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.021 -2.183 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.811 -1.384 4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.119 -2.350 3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.728 -2.732 4.309 1.00 0.00 H new ATOM 152 N TRP A 9 -11.762 -1.971 -1.050 1.00 0.00 N ATOM 153 CA TRP A 9 -10.924 -2.673 -2.078 1.00 0.00 C ATOM 154 C TRP A 9 -9.948 -1.696 -2.755 1.00 0.00 C ATOM 155 O TRP A 9 -8.759 -1.946 -2.789 1.00 0.00 O ATOM 156 CB TRP A 9 -11.913 -3.256 -3.092 1.00 0.00 C ATOM 157 CG TRP A 9 -11.252 -4.349 -3.874 1.00 0.00 C ATOM 158 CD1 TRP A 9 -11.370 -5.671 -3.609 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.375 -4.243 -5.036 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.626 -6.381 -4.534 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.996 -5.547 -5.434 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.879 -3.155 -5.777 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -9.155 -5.762 -6.527 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.034 -3.367 -6.876 1.00 0.00 C ATOM 165 CH2 TRP A 9 -8.672 -4.668 -7.251 1.00 0.00 C ATOM 0 H TRP A 9 -12.766 -1.990 -1.229 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.309 -3.453 -1.628 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.790 -3.645 -2.576 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.261 -2.473 -3.766 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.950 -6.101 -2.806 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.552 -7.398 -4.549 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.151 -2.148 -5.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.879 -6.767 -6.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.660 -2.523 -7.437 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.021 -4.825 -8.098 1.00 0.00 H new ATOM 176 N TRP A 10 -10.437 -0.593 -3.288 1.00 0.00 N ATOM 177 CA TRP A 10 -9.530 0.397 -3.958 1.00 0.00 C ATOM 178 C TRP A 10 -8.509 0.946 -2.947 1.00 0.00 C ATOM 179 O TRP A 10 -7.329 1.036 -3.246 1.00 0.00 O ATOM 180 CB TRP A 10 -10.436 1.515 -4.491 1.00 0.00 C ATOM 181 CG TRP A 10 -9.624 2.496 -5.284 1.00 0.00 C ATOM 182 CD1 TRP A 10 -9.715 3.842 -5.177 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.602 2.235 -6.295 1.00 0.00 C ATOM 184 NE1 TRP A 10 -8.818 4.423 -6.052 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.109 3.476 -6.763 1.00 0.00 C ATOM 186 CE3 TRP A 10 -8.061 1.059 -6.844 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.115 3.545 -7.742 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -7.064 1.125 -7.826 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.591 2.364 -8.275 1.00 0.00 C ATOM 0 H TRP A 10 -11.425 -0.339 -3.286 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.961 -0.059 -4.768 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.222 1.091 -5.116 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.928 2.023 -3.661 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.381 4.375 -4.515 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.695 5.430 -6.160 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.417 0.097 -6.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.754 4.504 -8.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.657 0.214 -8.240 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.822 2.407 -9.032 1.00 0.00 H new ATOM 200 N LEU A 11 -8.955 1.300 -1.759 1.00 0.00 N ATOM 201 CA LEU A 11 -8.015 1.833 -0.715 1.00 0.00 C ATOM 202 C LEU A 11 -6.943 0.774 -0.421 1.00 0.00 C ATOM 203 O LEU A 11 -5.774 1.088 -0.307 1.00 0.00 O ATOM 204 CB LEU A 11 -8.876 2.110 0.528 1.00 0.00 C ATOM 205 CG LEU A 11 -9.260 3.596 0.607 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.016 4.446 0.887 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.902 4.056 -0.708 1.00 0.00 C ATOM 0 H LEU A 11 -9.931 1.242 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.503 2.740 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.778 1.498 0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.329 1.823 1.426 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.978 3.721 1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.298 5.497 0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.572 4.140 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.291 4.306 0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.168 5.111 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.196 3.916 -1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.800 3.468 -0.900 1.00 0.00 H new ATOM 219 N GLN A 12 -7.350 -0.478 -0.318 1.00 0.00 N ATOM 220 CA GLN A 12 -6.388 -1.598 -0.051 1.00 0.00 C ATOM 221 C GLN A 12 -5.375 -1.682 -1.208 1.00 0.00 C ATOM 222 O GLN A 12 -4.199 -1.916 -0.993 1.00 0.00 O ATOM 223 CB GLN A 12 -7.264 -2.860 0.015 1.00 0.00 C ATOM 224 CG GLN A 12 -6.409 -4.110 0.256 1.00 0.00 C ATOM 225 CD GLN A 12 -7.327 -5.327 0.419 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.519 -6.086 -0.509 1.00 0.00 O ATOM 227 NE2 GLN A 12 -7.910 -5.548 1.566 1.00 0.00 N ATOM 0 H GLN A 12 -8.323 -0.770 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.815 -1.465 0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.997 -2.757 0.815 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.821 -2.970 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.726 -4.264 -0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.797 -3.980 1.148 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.752 -4.914 2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.523 -6.355 1.679 1.00 0.00 H new ATOM 236 N TYR A 13 -5.834 -1.480 -2.427 1.00 0.00 N ATOM 237 CA TYR A 13 -4.931 -1.528 -3.621 1.00 0.00 C ATOM 238 C TYR A 13 -3.824 -0.471 -3.478 1.00 0.00 C ATOM 239 O TYR A 13 -2.667 -0.744 -3.748 1.00 0.00 O ATOM 240 CB TYR A 13 -5.832 -1.225 -4.824 1.00 0.00 C ATOM 241 CG TYR A 13 -5.309 -1.937 -6.046 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.717 -3.249 -6.320 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.419 -1.285 -6.905 1.00 0.00 C ATOM 244 CE1 TYR A 13 -5.233 -3.908 -7.456 1.00 0.00 C ATOM 245 CE2 TYR A 13 -3.935 -1.945 -8.041 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.342 -3.256 -8.317 1.00 0.00 C ATOM 247 OH TYR A 13 -3.865 -3.906 -9.436 1.00 0.00 O ATOM 0 H TYR A 13 -6.811 -1.281 -2.643 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.436 -2.493 -3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.853 -1.544 -4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.865 -0.150 -5.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.404 -3.751 -5.655 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.105 -0.274 -6.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.547 -4.919 -7.668 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.247 -1.442 -8.705 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.258 -3.312 -9.926 1.00 0.00 H new ATOM 257 N PHE A 14 -4.170 0.723 -3.046 1.00 0.00 N ATOM 258 CA PHE A 14 -3.139 1.796 -2.869 1.00 0.00 C ATOM 259 C PHE A 14 -2.225 1.438 -1.686 1.00 0.00 C ATOM 260 O PHE A 14 -1.023 1.624 -1.754 1.00 0.00 O ATOM 261 CB PHE A 14 -3.915 3.088 -2.587 1.00 0.00 C ATOM 262 CG PHE A 14 -3.026 4.281 -2.858 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.908 4.787 -4.158 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.318 4.880 -1.809 1.00 0.00 C ATOM 265 CE1 PHE A 14 -2.086 5.890 -4.410 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.495 5.984 -2.060 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.378 6.490 -3.360 1.00 0.00 C ATOM 0 H PHE A 14 -5.123 0.999 -2.809 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.507 1.908 -3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.805 3.134 -3.215 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.254 3.102 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.453 4.325 -4.968 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.407 4.490 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.997 6.279 -5.413 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.950 6.446 -1.250 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.743 7.342 -3.553 1.00 0.00 H new ATOM 277 N ILE A 15 -2.793 0.919 -0.614 1.00 0.00 N ATOM 278 CA ILE A 15 -1.978 0.529 0.585 1.00 0.00 C ATOM 279 C ILE A 15 -0.890 -0.484 0.175 1.00 0.00 C ATOM 280 O ILE A 15 0.179 -0.501 0.754 1.00 0.00 O ATOM 281 CB ILE A 15 -2.979 -0.081 1.587 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.820 1.040 2.213 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.236 -0.827 2.704 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.042 0.447 2.923 1.00 0.00 C ATOM 0 H ILE A 15 -3.794 0.749 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.457 1.377 1.029 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.621 -0.783 1.054 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.216 1.605 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.142 1.739 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.958 -1.251 3.402 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.637 -1.628 2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.584 -0.133 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.632 1.250 3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.652 -0.098 2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.712 -0.233 3.708 1.00 0.00 H new ATOM 296 N THR A 16 -1.157 -1.312 -0.817 1.00 0.00 N ATOM 297 CA THR A 16 -0.149 -2.323 -1.284 1.00 0.00 C ATOM 298 C THR A 16 1.154 -1.611 -1.679 1.00 0.00 C ATOM 299 O THR A 16 2.225 -2.015 -1.267 1.00 0.00 O ATOM 300 CB THR A 16 -0.787 -3.023 -2.491 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.994 -3.649 -2.080 1.00 0.00 O ATOM 302 CG2 THR A 16 0.160 -4.085 -3.055 1.00 0.00 C ATOM 0 H THR A 16 -2.041 -1.328 -1.326 1.00 0.00 H new ATOM 0 HA THR A 16 0.104 -3.044 -0.507 1.00 0.00 H new ATOM 0 HB THR A 16 -0.989 -2.282 -3.264 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.672 -2.965 -1.900 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.308 -4.572 -3.911 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.090 -3.612 -3.370 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.373 -4.828 -2.286 1.00 0.00 H new ATOM 310 N ARG A 17 1.074 -0.553 -2.458 1.00 0.00 N ATOM 311 CA ARG A 17 2.318 0.182 -2.851 1.00 0.00 C ATOM 312 C ARG A 17 2.907 0.859 -1.604 1.00 0.00 C ATOM 313 O ARG A 17 4.111 0.902 -1.436 1.00 0.00 O ATOM 314 CB ARG A 17 1.900 1.227 -3.889 1.00 0.00 C ATOM 315 CG ARG A 17 3.150 1.779 -4.586 1.00 0.00 C ATOM 316 CD ARG A 17 2.766 2.413 -5.927 1.00 0.00 C ATOM 317 NE ARG A 17 2.518 1.275 -6.863 1.00 0.00 N ATOM 318 CZ ARG A 17 2.229 1.513 -8.113 1.00 0.00 C ATOM 319 NH1 ARG A 17 1.026 1.917 -8.434 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.142 1.348 -9.036 1.00 0.00 N ATOM 0 H ARG A 17 0.206 -0.171 -2.835 1.00 0.00 H new ATOM 0 HA ARG A 17 3.075 -0.483 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.229 0.780 -4.622 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.352 2.036 -3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.634 2.520 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.871 0.977 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.877 3.035 -5.824 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.564 3.056 -6.297 1.00 0.00 H new ATOM 0 HE ARG A 17 2.574 0.314 -6.526 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.320 2.044 -7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.794 2.105 -9.409 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.077 1.034 -8.778 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.918 1.533 -10.014 1.00 0.00 H new ATOM 334 N ALA A 18 2.059 1.375 -0.732 1.00 0.00 N ATOM 335 CA ALA A 18 2.546 2.045 0.520 1.00 0.00 C ATOM 336 C ALA A 18 3.356 1.074 1.401 1.00 0.00 C ATOM 337 O ALA A 18 4.101 1.510 2.256 1.00 0.00 O ATOM 338 CB ALA A 18 1.290 2.534 1.249 1.00 0.00 C ATOM 0 H ALA A 18 1.045 1.358 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 18 3.220 2.870 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.578 3.034 2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.749 3.233 0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.649 1.683 1.480 1.00 0.00 H new ATOM 344 N GLU A 19 3.235 -0.221 1.196 1.00 0.00 N ATOM 345 CA GLU A 19 4.018 -1.202 2.010 1.00 0.00 C ATOM 346 C GLU A 19 5.089 -1.854 1.118 1.00 0.00 C ATOM 347 O GLU A 19 6.223 -2.023 1.530 1.00 0.00 O ATOM 348 CB GLU A 19 3.009 -2.242 2.513 1.00 0.00 C ATOM 349 CG GLU A 19 3.433 -2.719 3.907 1.00 0.00 C ATOM 350 CD GLU A 19 2.525 -3.859 4.381 1.00 0.00 C ATOM 351 OE1 GLU A 19 1.436 -3.569 4.856 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.936 -5.002 4.267 1.00 0.00 O ATOM 0 H GLU A 19 2.623 -0.638 0.495 1.00 0.00 H new ATOM 0 HA GLU A 19 4.530 -0.732 2.850 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.010 -1.808 2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.964 -3.086 1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.469 -3.057 3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.384 -1.890 4.613 1.00 0.00 H new ATOM 359 N ALA A 20 4.728 -2.214 -0.100 1.00 0.00 N ATOM 360 CA ALA A 20 5.694 -2.857 -1.052 1.00 0.00 C ATOM 361 C ALA A 20 6.903 -1.960 -1.342 1.00 0.00 C ATOM 362 O ALA A 20 7.990 -2.474 -1.525 1.00 0.00 O ATOM 363 CB ALA A 20 4.904 -3.103 -2.336 1.00 0.00 C ATOM 0 H ALA A 20 3.789 -2.085 -0.476 1.00 0.00 H new ATOM 0 HA ALA A 20 6.095 -3.776 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.551 -3.572 -3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.060 -3.759 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.537 -2.153 -2.725 1.00 0.00 H new ATOM 369 N HIS A 21 6.749 -0.648 -1.381 1.00 0.00 N ATOM 370 CA HIS A 21 7.944 0.224 -1.654 1.00 0.00 C ATOM 371 C HIS A 21 9.012 -0.034 -0.569 1.00 0.00 C ATOM 372 O HIS A 21 10.200 0.071 -0.816 1.00 0.00 O ATOM 373 CB HIS A 21 7.436 1.681 -1.676 1.00 0.00 C ATOM 374 CG HIS A 21 7.307 2.240 -0.284 1.00 0.00 C ATOM 375 ND1 HIS A 21 8.072 3.306 0.166 1.00 0.00 N ATOM 376 CD2 HIS A 21 6.509 1.880 0.766 1.00 0.00 C ATOM 377 CE1 HIS A 21 7.715 3.545 1.440 1.00 0.00 C ATOM 378 NE2 HIS A 21 6.765 2.705 1.857 1.00 0.00 N ATOM 0 H HIS A 21 5.867 -0.155 -1.239 1.00 0.00 H new ATOM 0 HA HIS A 21 8.419 0.007 -2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.123 2.298 -2.255 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.469 1.723 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.788 1.076 0.751 1.00 0.00 H new ATOM 0 HE1 HIS A 21 8.145 4.323 2.053 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.323 2.675 2.776 1.00 0.00 H new ATOM 386 N LEU A 22 8.575 -0.398 0.622 1.00 0.00 N ATOM 387 CA LEU A 22 9.510 -0.706 1.745 1.00 0.00 C ATOM 388 C LEU A 22 9.595 -2.241 1.895 1.00 0.00 C ATOM 389 O LEU A 22 9.814 -2.754 2.979 1.00 0.00 O ATOM 390 CB LEU A 22 8.858 -0.060 2.975 1.00 0.00 C ATOM 391 CG LEU A 22 9.871 0.058 4.120 1.00 0.00 C ATOM 392 CD1 LEU A 22 10.116 1.534 4.440 1.00 0.00 C ATOM 393 CD2 LEU A 22 9.316 -0.646 5.364 1.00 0.00 C ATOM 0 H LEU A 22 7.588 -0.494 0.860 1.00 0.00 H new ATOM 0 HA LEU A 22 10.523 -0.333 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.477 0.928 2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.004 -0.656 3.297 1.00 0.00 H new ATOM 0 HG LEU A 22 10.810 -0.409 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.836 1.615 5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.509 2.038 3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.178 2.002 4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.034 -0.564 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.377 -0.177 5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.142 -1.698 5.139 1.00 0.00 H new ATOM 405 N GLN A 23 9.416 -2.968 0.801 1.00 0.00 N ATOM 406 CA GLN A 23 9.464 -4.466 0.805 1.00 0.00 C ATOM 407 C GLN A 23 8.495 -5.034 1.855 1.00 0.00 C ATOM 408 O GLN A 23 8.872 -5.867 2.661 1.00 0.00 O ATOM 409 CB GLN A 23 10.919 -4.837 1.106 1.00 0.00 C ATOM 410 CG GLN A 23 11.781 -4.639 -0.148 1.00 0.00 C ATOM 411 CD GLN A 23 12.955 -3.703 0.162 1.00 0.00 C ATOM 412 OE1 GLN A 23 14.063 -4.153 0.373 1.00 0.00 O ATOM 413 NE2 GLN A 23 12.764 -2.412 0.198 1.00 0.00 N ATOM 0 H GLN A 23 9.234 -2.564 -0.117 1.00 0.00 H new ATOM 0 HA GLN A 23 9.151 -4.888 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.299 -4.220 1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.978 -5.874 1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.155 -5.601 -0.497 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.176 -4.222 -0.953 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.835 -2.029 0.021 1.00 0.00 H new ATOM 0 HE22 GLN A 23 13.543 -1.787 0.403 1.00 0.00 H new ATOM 422 N VAL A 24 7.255 -4.565 1.827 1.00 0.00 N ATOM 423 CA VAL A 24 6.177 -5.004 2.781 1.00 0.00 C ATOM 424 C VAL A 24 6.743 -5.275 4.183 1.00 0.00 C ATOM 425 O VAL A 24 6.833 -6.408 4.624 1.00 0.00 O ATOM 426 CB VAL A 24 5.487 -6.242 2.168 1.00 0.00 C ATOM 427 CG1 VAL A 24 4.519 -5.787 1.074 1.00 0.00 C ATOM 428 CG2 VAL A 24 6.499 -7.220 1.551 1.00 0.00 C ATOM 0 H VAL A 24 6.941 -3.868 1.152 1.00 0.00 H new ATOM 0 HA VAL A 24 5.441 -4.212 2.917 1.00 0.00 H new ATOM 0 HB VAL A 24 4.960 -6.758 2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.029 -6.657 0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.768 -5.125 1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.070 -5.254 0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.969 -8.075 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.057 -6.716 0.762 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.190 -7.563 2.321 1.00 0.00 H new ATOM 438 N TRP A 25 7.130 -4.214 4.864 1.00 0.00 N ATOM 439 CA TRP A 25 7.716 -4.306 6.244 1.00 0.00 C ATOM 440 C TRP A 25 8.993 -5.160 6.223 1.00 0.00 C ATOM 441 O TRP A 25 8.960 -6.353 6.461 1.00 0.00 O ATOM 442 CB TRP A 25 6.646 -4.929 7.156 1.00 0.00 C ATOM 443 CG TRP A 25 5.511 -3.972 7.356 1.00 0.00 C ATOM 444 CD1 TRP A 25 4.226 -4.226 7.025 1.00 0.00 C ATOM 445 CD2 TRP A 25 5.529 -2.628 7.921 1.00 0.00 C ATOM 446 NE1 TRP A 25 3.453 -3.126 7.347 1.00 0.00 N ATOM 447 CE2 TRP A 25 4.209 -2.115 7.902 1.00 0.00 C ATOM 448 CE3 TRP A 25 6.549 -1.811 8.441 1.00 0.00 C ATOM 449 CZ2 TRP A 25 3.913 -0.838 8.383 1.00 0.00 C ATOM 450 CZ3 TRP A 25 6.255 -0.527 8.926 1.00 0.00 C ATOM 451 CH2 TRP A 25 4.941 -0.041 8.897 1.00 0.00 C ATOM 0 H TRP A 25 7.060 -3.261 4.507 1.00 0.00 H new ATOM 0 HA TRP A 25 7.995 -3.320 6.616 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.277 -5.855 6.715 1.00 0.00 H new ATOM 0 HB3 TRP A 25 7.086 -5.188 8.119 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.862 -5.140 6.581 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.446 -3.069 7.193 1.00 0.00 H new ATOM 0 HE3 TRP A 25 7.566 -2.174 8.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.898 -0.469 8.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 7.047 0.090 9.324 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.722 0.948 9.271 1.00 0.00 H new ATOM 462 N ILE A 26 10.121 -4.549 5.938 1.00 0.00 N ATOM 463 CA ILE A 26 11.415 -5.309 5.897 1.00 0.00 C ATOM 464 C ILE A 26 12.129 -5.259 7.270 1.00 0.00 C ATOM 465 O ILE A 26 12.581 -4.213 7.697 1.00 0.00 O ATOM 466 CB ILE A 26 12.251 -4.666 4.766 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.578 -5.422 4.623 1.00 0.00 C ATOM 468 CG2 ILE A 26 12.538 -3.183 5.042 1.00 0.00 C ATOM 469 CD1 ILE A 26 14.169 -5.182 3.233 1.00 0.00 C ATOM 0 H ILE A 26 10.202 -3.553 5.731 1.00 0.00 H new ATOM 0 HA ILE A 26 11.260 -6.369 5.694 1.00 0.00 H new ATOM 0 HB ILE A 26 11.674 -4.730 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.280 -5.090 5.388 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.417 -6.489 4.780 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.127 -2.768 4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.597 -2.639 5.123 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.094 -3.087 5.975 1.00 0.00 H new ATOM 0 HD11 ILE A 26 15.111 -5.722 3.140 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.471 -5.536 2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.347 -4.116 3.092 1.00 0.00 H new