USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 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= -0.291 X(o=-0.29,f=-0.53) 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 HE2:sc= -0.586 K(o=-0.59,f=-4.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.750 2.381 -3.656 1.00 0.00 N ATOM 115 CA LEU A 7 -13.989 3.503 -3.016 1.00 0.00 C ATOM 116 C LEU A 7 -13.141 2.970 -1.849 1.00 0.00 C ATOM 117 O LEU A 7 -12.119 3.543 -1.520 1.00 0.00 O ATOM 118 CB LEU A 7 -15.049 4.488 -2.507 1.00 0.00 C ATOM 119 CG LEU A 7 -14.589 5.927 -2.761 1.00 0.00 C ATOM 120 CD1 LEU A 7 -15.003 6.359 -4.170 1.00 0.00 C ATOM 121 CD2 LEU A 7 -15.238 6.859 -1.732 1.00 0.00 C ATOM 0 HA LEU A 7 -13.305 3.981 -3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.998 4.306 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.219 4.334 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.504 5.980 -2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.674 7.383 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.542 5.697 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.088 6.305 -4.263 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.911 7.883 -1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -16.323 6.803 -1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.942 6.555 -0.728 1.00 0.00 H new ATOM 133 N ILE A 8 -13.554 1.883 -1.232 1.00 0.00 N ATOM 134 CA ILE A 8 -12.775 1.302 -0.090 1.00 0.00 C ATOM 135 C ILE A 8 -11.886 0.162 -0.611 1.00 0.00 C ATOM 136 O ILE A 8 -10.777 -0.018 -0.143 1.00 0.00 O ATOM 137 CB ILE A 8 -13.820 0.786 0.916 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.664 1.961 1.433 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.122 0.112 2.106 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.936 1.436 2.103 1.00 0.00 C ATOM 0 H ILE A 8 -14.403 1.372 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.119 2.032 0.384 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.460 0.061 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.085 2.550 2.144 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.925 2.623 0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.871 -0.249 2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.525 -0.727 1.750 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.474 0.833 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.529 2.275 2.467 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.519 0.866 1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.667 0.792 2.940 1.00 0.00 H new ATOM 152 N TRP A 9 -12.362 -0.603 -1.575 1.00 0.00 N ATOM 153 CA TRP A 9 -11.545 -1.731 -2.132 1.00 0.00 C ATOM 154 C TRP A 9 -10.241 -1.196 -2.740 1.00 0.00 C ATOM 155 O TRP A 9 -9.195 -1.792 -2.570 1.00 0.00 O ATOM 156 CB TRP A 9 -12.410 -2.402 -3.200 1.00 0.00 C ATOM 157 CG TRP A 9 -11.980 -3.823 -3.356 1.00 0.00 C ATOM 158 CD1 TRP A 9 -11.062 -4.264 -4.244 1.00 0.00 C ATOM 159 CD2 TRP A 9 -12.429 -4.994 -2.614 1.00 0.00 C ATOM 160 NE1 TRP A 9 -10.920 -5.629 -4.097 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.740 -6.128 -3.106 1.00 0.00 C ATOM 162 CE3 TRP A 9 -13.356 -5.178 -1.575 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.965 -7.403 -2.581 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -13.586 -6.457 -1.046 1.00 0.00 C ATOM 165 CH2 TRP A 9 -12.892 -7.567 -1.547 1.00 0.00 C ATOM 0 H TRP A 9 -13.283 -0.491 -1.998 1.00 0.00 H new ATOM 0 HA TRP A 9 -11.265 -2.442 -1.355 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.461 -2.356 -2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.313 -1.874 -4.149 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.527 -3.649 -4.953 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.285 -6.200 -4.654 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.895 -4.329 -1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.427 -8.255 -2.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -14.302 -6.587 -0.248 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.073 -8.549 -1.135 1.00 0.00 H new ATOM 176 N TRP A 10 -10.293 -0.076 -3.433 1.00 0.00 N ATOM 177 CA TRP A 10 -9.045 0.498 -4.032 1.00 0.00 C ATOM 178 C TRP A 10 -8.057 0.818 -2.899 1.00 0.00 C ATOM 179 O TRP A 10 -6.873 0.548 -3.011 1.00 0.00 O ATOM 180 CB TRP A 10 -9.470 1.769 -4.785 1.00 0.00 C ATOM 181 CG TRP A 10 -9.350 1.531 -6.258 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.388 1.456 -7.123 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.141 1.332 -7.051 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.894 1.225 -8.395 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.517 1.141 -8.402 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.773 1.301 -6.733 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.565 0.927 -9.402 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.815 1.086 -7.733 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.209 0.899 -9.066 1.00 0.00 C ATOM 0 H TRP A 10 -11.143 0.460 -3.607 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.551 -0.192 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.497 2.032 -4.529 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.843 2.609 -4.488 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.431 1.559 -6.863 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.477 1.129 -9.226 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.457 1.444 -5.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.875 0.784 -10.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.766 1.064 -7.475 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.465 0.734 -9.832 1.00 0.00 H new ATOM 200 N LEU A 11 -8.547 1.372 -1.804 1.00 0.00 N ATOM 201 CA LEU A 11 -7.658 1.698 -0.637 1.00 0.00 C ATOM 202 C LEU A 11 -6.996 0.405 -0.137 1.00 0.00 C ATOM 203 O LEU A 11 -5.828 0.396 0.206 1.00 0.00 O ATOM 204 CB LEU A 11 -8.569 2.280 0.455 1.00 0.00 C ATOM 205 CG LEU A 11 -8.986 3.716 0.113 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.074 4.173 1.089 1.00 0.00 C ATOM 207 CD2 LEU A 11 -7.779 4.651 0.237 1.00 0.00 C ATOM 0 H LEU A 11 -9.530 1.612 -1.672 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.874 2.405 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.456 1.656 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.049 2.266 1.413 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.365 3.746 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.373 5.193 0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.938 3.513 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.687 4.138 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.081 5.669 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.398 4.620 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.997 4.330 -0.451 1.00 0.00 H new ATOM 219 N GLN A 12 -7.740 -0.684 -0.106 1.00 0.00 N ATOM 220 CA GLN A 12 -7.179 -1.997 0.354 1.00 0.00 C ATOM 221 C GLN A 12 -6.021 -2.398 -0.570 1.00 0.00 C ATOM 222 O GLN A 12 -4.983 -2.834 -0.110 1.00 0.00 O ATOM 223 CB GLN A 12 -8.345 -2.994 0.252 1.00 0.00 C ATOM 224 CG GLN A 12 -7.887 -4.402 0.653 1.00 0.00 C ATOM 225 CD GLN A 12 -7.549 -5.221 -0.601 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.393 -5.452 -0.891 1.00 0.00 O ATOM 227 NE2 GLN A 12 -8.507 -5.680 -1.360 1.00 0.00 N ATOM 0 H GLN A 12 -8.721 -0.715 -0.383 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.785 -1.961 1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.162 -2.674 0.898 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.731 -3.008 -0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.014 -4.338 1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.672 -4.900 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.481 -5.490 -1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.282 -6.228 -2.190 1.00 0.00 H new ATOM 236 N TYR A 13 -6.194 -2.242 -1.864 1.00 0.00 N ATOM 237 CA TYR A 13 -5.109 -2.599 -2.834 1.00 0.00 C ATOM 238 C TYR A 13 -3.934 -1.621 -2.681 1.00 0.00 C ATOM 239 O TYR A 13 -2.787 -2.012 -2.777 1.00 0.00 O ATOM 240 CB TYR A 13 -5.736 -2.481 -4.232 1.00 0.00 C ATOM 241 CG TYR A 13 -5.701 -3.826 -4.920 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.519 -4.274 -5.524 1.00 0.00 C ATOM 243 CD2 TYR A 13 -6.851 -4.626 -4.952 1.00 0.00 C ATOM 244 CE1 TYR A 13 -4.486 -5.519 -6.161 1.00 0.00 C ATOM 245 CE2 TYR A 13 -6.817 -5.872 -5.590 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.633 -6.320 -6.194 1.00 0.00 C ATOM 247 OH TYR A 13 -5.595 -7.548 -6.824 1.00 0.00 O ATOM 0 H TYR A 13 -7.047 -1.880 -2.291 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.721 -3.603 -2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.765 -2.129 -4.151 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.193 -1.744 -4.824 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.633 -3.658 -5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.762 -4.282 -4.485 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.575 -5.862 -6.628 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.703 -6.489 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.473 -7.978 -6.756 1.00 0.00 H new ATOM 257 N PHE A 14 -4.221 -0.357 -2.441 1.00 0.00 N ATOM 258 CA PHE A 14 -3.142 0.673 -2.272 1.00 0.00 C ATOM 259 C PHE A 14 -2.210 0.321 -1.100 1.00 0.00 C ATOM 260 O PHE A 14 -1.049 0.690 -1.114 1.00 0.00 O ATOM 261 CB PHE A 14 -3.862 2.001 -1.990 1.00 0.00 C ATOM 262 CG PHE A 14 -4.120 2.756 -3.279 1.00 0.00 C ATOM 263 CD1 PHE A 14 -3.062 3.054 -4.149 1.00 0.00 C ATOM 264 CD2 PHE A 14 -5.422 3.162 -3.600 1.00 0.00 C ATOM 265 CE1 PHE A 14 -3.307 3.756 -5.336 1.00 0.00 C ATOM 266 CE2 PHE A 14 -5.665 3.863 -4.787 1.00 0.00 C ATOM 267 CZ PHE A 14 -4.608 4.159 -5.655 1.00 0.00 C ATOM 0 H PHE A 14 -5.170 0.007 -2.354 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.519 0.727 -3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.806 1.807 -1.481 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.258 2.612 -1.319 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.057 2.742 -3.904 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.239 2.934 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.491 3.986 -6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.669 4.176 -5.033 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.797 4.699 -6.571 1.00 0.00 H new ATOM 277 N ILE A 15 -2.700 -0.382 -0.096 1.00 0.00 N ATOM 278 CA ILE A 15 -1.835 -0.755 1.072 1.00 0.00 C ATOM 279 C ILE A 15 -0.604 -1.562 0.605 1.00 0.00 C ATOM 280 O ILE A 15 0.485 -1.370 1.116 1.00 0.00 O ATOM 281 CB ILE A 15 -2.750 -1.535 2.046 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.351 -1.198 3.487 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.652 -3.054 1.839 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.530 -1.463 4.427 1.00 0.00 C ATOM 0 H ILE A 15 -3.663 -0.712 -0.039 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.420 0.117 1.578 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.780 -1.237 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.493 -1.800 3.787 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.047 -0.153 3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.311 -3.561 2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.951 -3.302 0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.625 -3.378 2.005 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.241 -1.222 5.450 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.376 -0.842 4.133 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.813 -2.514 4.368 1.00 0.00 H new ATOM 296 N THR A 16 -0.761 -2.446 -0.363 1.00 0.00 N ATOM 297 CA THR A 16 0.410 -3.243 -0.859 1.00 0.00 C ATOM 298 C THR A 16 1.382 -2.317 -1.614 1.00 0.00 C ATOM 299 O THR A 16 2.586 -2.499 -1.557 1.00 0.00 O ATOM 300 CB THR A 16 -0.176 -4.363 -1.748 1.00 0.00 C ATOM 301 OG1 THR A 16 0.699 -5.484 -1.740 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.371 -3.903 -3.198 1.00 0.00 C ATOM 0 H THR A 16 -1.647 -2.647 -0.827 1.00 0.00 H new ATOM 0 HA THR A 16 0.990 -3.690 -0.052 1.00 0.00 H new ATOM 0 HB THR A 16 -1.151 -4.629 -1.338 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.326 -6.194 -2.303 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.785 -4.722 -3.787 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.057 -3.056 -3.222 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.590 -3.604 -3.617 1.00 0.00 H new ATOM 310 N ARG A 17 0.866 -1.319 -2.303 1.00 0.00 N ATOM 311 CA ARG A 17 1.752 -0.367 -3.044 1.00 0.00 C ATOM 312 C ARG A 17 2.572 0.436 -2.022 1.00 0.00 C ATOM 313 O ARG A 17 3.749 0.670 -2.219 1.00 0.00 O ATOM 314 CB ARG A 17 0.810 0.548 -3.840 1.00 0.00 C ATOM 315 CG ARG A 17 1.576 1.219 -4.986 1.00 0.00 C ATOM 316 CD ARG A 17 1.797 0.216 -6.124 1.00 0.00 C ATOM 317 NE ARG A 17 2.202 1.041 -7.300 1.00 0.00 N ATOM 318 CZ ARG A 17 3.378 0.878 -7.845 1.00 0.00 C ATOM 319 NH1 ARG A 17 4.400 1.565 -7.405 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.527 0.026 -8.829 1.00 0.00 N ATOM 0 H ARG A 17 -0.133 -1.126 -2.381 1.00 0.00 H new ATOM 0 HA ARG A 17 2.452 -0.869 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.023 -0.032 -4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.385 1.306 -3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.018 2.081 -5.352 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.535 1.590 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.570 -0.508 -5.866 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.888 -0.349 -6.333 1.00 0.00 H new ATOM 0 HE ARG A 17 1.558 1.735 -7.680 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.278 2.226 -6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.319 1.440 -7.829 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.726 -0.508 -9.167 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.444 -0.104 -9.257 1.00 0.00 H new ATOM 334 N ALA A 18 1.951 0.842 -0.933 1.00 0.00 N ATOM 335 CA ALA A 18 2.672 1.622 0.126 1.00 0.00 C ATOM 336 C ALA A 18 3.800 0.770 0.726 1.00 0.00 C ATOM 337 O ALA A 18 4.894 1.257 0.941 1.00 0.00 O ATOM 338 CB ALA A 18 1.621 1.947 1.192 1.00 0.00 C ATOM 0 H ALA A 18 0.967 0.663 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 18 3.126 2.529 -0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.084 2.518 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.819 2.535 0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.211 1.020 1.593 1.00 0.00 H new ATOM 344 N GLU A 19 3.539 -0.496 0.986 1.00 0.00 N ATOM 345 CA GLU A 19 4.592 -1.394 1.563 1.00 0.00 C ATOM 346 C GLU A 19 5.781 -1.478 0.596 1.00 0.00 C ATOM 347 O GLU A 19 6.925 -1.431 1.012 1.00 0.00 O ATOM 348 CB GLU A 19 3.928 -2.767 1.735 1.00 0.00 C ATOM 349 CG GLU A 19 4.707 -3.591 2.768 1.00 0.00 C ATOM 350 CD GLU A 19 4.213 -3.259 4.179 1.00 0.00 C ATOM 351 OE1 GLU A 19 3.252 -3.877 4.609 1.00 0.00 O ATOM 352 OE2 GLU A 19 4.802 -2.392 4.802 1.00 0.00 O ATOM 0 H GLU A 19 2.638 -0.944 0.821 1.00 0.00 H new ATOM 0 HA GLU A 19 4.972 -1.024 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.894 -2.644 2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.903 -3.292 0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.578 -4.655 2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.773 -3.378 2.687 1.00 0.00 H new ATOM 359 N ALA A 20 5.512 -1.590 -0.689 1.00 0.00 N ATOM 360 CA ALA A 20 6.619 -1.664 -1.698 1.00 0.00 C ATOM 361 C ALA A 20 7.454 -0.375 -1.647 1.00 0.00 C ATOM 362 O ALA A 20 8.668 -0.413 -1.732 1.00 0.00 O ATOM 363 CB ALA A 20 5.929 -1.813 -3.060 1.00 0.00 C ATOM 0 H ALA A 20 4.571 -1.633 -1.080 1.00 0.00 H new ATOM 0 HA ALA A 20 7.297 -2.496 -1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.683 -1.873 -3.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.327 -2.721 -3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.287 -0.951 -3.239 1.00 0.00 H new ATOM 369 N HIS A 21 6.803 0.760 -1.501 1.00 0.00 N ATOM 370 CA HIS A 21 7.535 2.070 -1.434 1.00 0.00 C ATOM 371 C HIS A 21 8.368 2.167 -0.144 1.00 0.00 C ATOM 372 O HIS A 21 9.399 2.811 -0.132 1.00 0.00 O ATOM 373 CB HIS A 21 6.457 3.164 -1.431 1.00 0.00 C ATOM 374 CG HIS A 21 5.712 3.194 -2.741 1.00 0.00 C ATOM 375 ND1 HIS A 21 4.398 3.624 -2.824 1.00 0.00 N ATOM 376 CD2 HIS A 21 6.077 2.860 -4.024 1.00 0.00 C ATOM 377 CE1 HIS A 21 4.022 3.540 -4.111 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.007 3.080 -4.886 1.00 0.00 N ATOM 0 H HIS A 21 5.789 0.834 -1.425 1.00 0.00 H new ATOM 0 HA HIS A 21 8.220 2.172 -2.276 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.757 2.987 -0.615 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.919 4.134 -1.250 1.00 0.00 H new ATOM 0 HD1 HIS A 21 3.820 3.946 -2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.046 2.484 -4.318 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.042 3.812 -4.475 1.00 0.00 H new ATOM 386 N LEU A 22 7.928 1.539 0.928 1.00 0.00 N ATOM 387 CA LEU A 22 8.680 1.586 2.231 1.00 0.00 C ATOM 388 C LEU A 22 10.132 1.112 2.055 1.00 0.00 C ATOM 389 O LEU A 22 11.052 1.764 2.514 1.00 0.00 O ATOM 390 CB LEU A 22 7.921 0.649 3.180 1.00 0.00 C ATOM 391 CG LEU A 22 8.380 0.887 4.625 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.171 0.851 5.562 1.00 0.00 C ATOM 393 CD2 LEU A 22 9.368 -0.209 5.037 1.00 0.00 C ATOM 0 H LEU A 22 7.069 0.989 0.955 1.00 0.00 H new ATOM 0 HA LEU A 22 8.733 2.603 2.618 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.848 0.823 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.098 -0.389 2.899 1.00 0.00 H new ATOM 0 HG LEU A 22 8.864 1.861 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.500 1.020 6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.464 1.630 5.274 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.686 -0.123 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.693 -0.039 6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.882 -1.182 4.967 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.233 -0.187 4.374 1.00 0.00 H new ATOM 405 N GLN A 23 10.342 -0.006 1.400 1.00 0.00 N ATOM 406 CA GLN A 23 11.740 -0.514 1.196 1.00 0.00 C ATOM 407 C GLN A 23 12.487 0.358 0.176 1.00 0.00 C ATOM 408 O GLN A 23 13.692 0.508 0.251 1.00 0.00 O ATOM 409 CB GLN A 23 11.603 -1.957 0.699 1.00 0.00 C ATOM 410 CG GLN A 23 11.187 -2.862 1.864 1.00 0.00 C ATOM 411 CD GLN A 23 11.455 -4.327 1.507 1.00 0.00 C ATOM 412 OE1 GLN A 23 10.657 -4.957 0.842 1.00 0.00 O ATOM 413 NE2 GLN A 23 12.550 -4.905 1.923 1.00 0.00 N ATOM 0 H GLN A 23 9.608 -0.589 0.998 1.00 0.00 H new ATOM 0 HA GLN A 23 12.318 -0.475 2.119 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.862 -2.009 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.549 -2.299 0.278 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.741 -2.590 2.763 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.129 -2.720 2.086 1.00 0.00 H new ATOM 0 HE21 GLN A 23 13.223 -4.380 2.482 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.732 -5.881 1.689 1.00 0.00 H new ATOM 422 N VAL A 24 11.778 0.936 -0.760 1.00 0.00 N ATOM 423 CA VAL A 24 12.430 1.814 -1.789 1.00 0.00 C ATOM 424 C VAL A 24 12.705 3.214 -1.204 1.00 0.00 C ATOM 425 O VAL A 24 13.552 3.937 -1.696 1.00 0.00 O ATOM 426 CB VAL A 24 11.442 1.877 -2.968 1.00 0.00 C ATOM 427 CG1 VAL A 24 11.952 2.845 -4.042 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.296 0.485 -3.597 1.00 0.00 C ATOM 0 H VAL A 24 10.768 0.839 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 24 13.395 1.422 -2.110 1.00 0.00 H new ATOM 0 HB VAL A 24 10.480 2.224 -2.591 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.242 2.878 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.057 3.842 -3.613 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.920 2.504 -4.409 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.596 0.534 -4.431 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.267 0.145 -3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.921 -0.215 -2.850 1.00 0.00 H new ATOM 438 N TRP A 25 12.000 3.589 -0.165 1.00 0.00 N ATOM 439 CA TRP A 25 12.198 4.930 0.470 1.00 0.00 C ATOM 440 C TRP A 25 13.428 4.908 1.392 1.00 0.00 C ATOM 441 O TRP A 25 13.461 4.191 2.376 1.00 0.00 O ATOM 442 CB TRP A 25 10.912 5.186 1.267 1.00 0.00 C ATOM 443 CG TRP A 25 10.931 6.563 1.853 1.00 0.00 C ATOM 444 CD1 TRP A 25 10.491 7.681 1.232 1.00 0.00 C ATOM 445 CD2 TRP A 25 11.405 6.981 3.165 1.00 0.00 C ATOM 446 NE1 TRP A 25 10.667 8.759 2.080 1.00 0.00 N ATOM 447 CE2 TRP A 25 11.226 8.379 3.283 1.00 0.00 C ATOM 448 CE3 TRP A 25 11.967 6.288 4.250 1.00 0.00 C ATOM 449 CZ2 TRP A 25 11.594 9.067 4.442 1.00 0.00 C ATOM 450 CZ3 TRP A 25 12.338 6.975 5.416 1.00 0.00 C ATOM 451 CH2 TRP A 25 12.151 8.360 5.512 1.00 0.00 C ATOM 0 H TRP A 25 11.284 3.013 0.277 1.00 0.00 H new ATOM 0 HA TRP A 25 12.378 5.715 -0.264 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.044 5.072 0.617 1.00 0.00 H new ATOM 0 HB3 TRP A 25 10.815 4.446 2.062 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.071 7.725 0.238 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.414 9.719 1.845 1.00 0.00 H new ATOM 0 HE3 TRP A 25 12.114 5.220 4.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.450 10.135 4.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.770 6.433 6.244 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.437 8.882 6.413 1.00 0.00 H new ATOM 462 N ILE A 26 14.431 5.694 1.074 1.00 0.00 N ATOM 463 CA ILE A 26 15.672 5.749 1.912 1.00 0.00 C ATOM 464 C ILE A 26 16.418 7.079 1.662 1.00 0.00 C ATOM 465 O ILE A 26 17.262 7.173 0.789 1.00 0.00 O ATOM 466 CB ILE A 26 16.511 4.514 1.524 1.00 0.00 C ATOM 467 CG1 ILE A 26 17.833 4.527 2.305 1.00 0.00 C ATOM 468 CG2 ILE A 26 16.804 4.496 0.018 1.00 0.00 C ATOM 469 CD1 ILE A 26 18.405 3.109 2.394 1.00 0.00 C ATOM 0 H ILE A 26 14.442 6.307 0.259 1.00 0.00 H new ATOM 0 HA ILE A 26 15.454 5.723 2.980 1.00 0.00 H new ATOM 0 HB ILE A 26 15.941 3.619 1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.549 5.186 1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.669 4.925 3.306 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.397 3.615 -0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.865 4.467 -0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.359 5.394 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.342 3.129 2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 26 17.693 2.461 2.906 1.00 0.00 H new ATOM 0 HD13 ILE A 26 18.587 2.726 1.390 1.00 0.00 H new