USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 29 SER OG : rot -30:sc= 0.176 USER MOD Set 1.2: A 31 SER OG : rot 53:sc= 1.23 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -11.7! C(o=-12!,f=-15!) USER MOD Single : A 32 THR OG1 : rot 25:sc= 0.652 USER MOD Single : A 33 GLN : amide:sc= -0.48 X(o=-0.48,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.355 -2.686 -3.755 1.00 0.00 N ATOM 74 CA LEU A 9 7.104 -1.780 -2.891 1.00 0.00 C ATOM 75 C LEU A 9 8.281 -2.499 -2.239 1.00 0.00 C ATOM 76 O LEU A 9 8.193 -3.666 -1.858 1.00 0.00 O ATOM 77 CB LEU A 9 6.187 -1.196 -1.813 1.00 0.00 C ATOM 78 CG LEU A 9 4.820 -0.707 -2.289 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.967 -0.271 -1.107 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.978 0.434 -3.283 1.00 0.00 C ATOM 0 HA LEU A 9 7.493 -0.969 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.032 -1.955 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.704 -0.362 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 9 4.315 -1.533 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.997 0.074 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.825 -1.114 -0.430 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.467 0.540 -0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.994 0.769 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.503 1.262 -2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.550 0.089 -4.145 1.00 0.00 H new ATOM 92 N PRO A 10 9.409 -1.786 -2.105 1.00 0.00 N ATOM 93 CA PRO A 10 10.625 -2.335 -1.497 1.00 0.00 C ATOM 94 C PRO A 10 10.473 -2.558 0.004 1.00 0.00 C ATOM 95 O PRO A 10 9.519 -2.096 0.630 1.00 0.00 O ATOM 96 CB PRO A 10 11.676 -1.258 -1.773 1.00 0.00 C ATOM 97 CG PRO A 10 10.898 0.004 -1.919 1.00 0.00 C ATOM 98 CD PRO A 10 9.585 -0.389 -2.538 1.00 0.00 C ATOM 0 HA PRO A 10 10.879 -3.313 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.394 -1.188 -0.956 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.242 -1.480 -2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.746 0.483 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.428 0.719 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.770 0.246 -2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.612 -0.305 -3.624 1.00 0.00 H new ATOM 106 N PRO A 11 11.433 -3.283 0.595 1.00 0.00 N ATOM 107 CA PRO A 11 11.428 -3.583 2.031 1.00 0.00 C ATOM 108 C PRO A 11 11.699 -2.348 2.882 1.00 0.00 C ATOM 109 O PRO A 11 12.810 -1.821 2.892 1.00 0.00 O ATOM 110 CB PRO A 11 12.562 -4.599 2.185 1.00 0.00 C ATOM 111 CG PRO A 11 13.476 -4.321 1.041 1.00 0.00 C ATOM 112 CD PRO A 11 12.598 -3.866 -0.090 1.00 0.00 C ATOM 0 HA PRO A 11 10.459 -3.952 2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.074 -4.479 3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.185 -5.621 2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.205 -3.554 1.302 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.037 -5.213 0.764 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.102 -3.133 -0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.311 -4.697 -0.735 1.00 0.00 H new ATOM 120 N GLY A 12 10.675 -1.891 3.596 1.00 0.00 N ATOM 121 CA GLY A 12 10.824 -0.720 4.442 1.00 0.00 C ATOM 122 C GLY A 12 9.586 0.155 4.445 1.00 0.00 C ATOM 123 O GLY A 12 9.392 0.962 5.353 1.00 0.00 O ATOM 0 H GLY A 12 9.745 -2.310 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.043 -1.038 5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.678 -0.135 4.100 1.00 0.00 H new ATOM 127 N TRP A 13 8.750 -0.004 3.426 1.00 0.00 N ATOM 128 CA TRP A 13 7.525 0.779 3.315 1.00 0.00 C ATOM 129 C TRP A 13 6.476 0.296 4.311 1.00 0.00 C ATOM 130 O TRP A 13 6.606 -0.785 4.886 1.00 0.00 O ATOM 131 CB TRP A 13 6.970 0.697 1.892 1.00 0.00 C ATOM 132 CG TRP A 13 7.739 1.524 0.905 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.686 1.080 0.026 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.629 2.936 0.700 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.170 2.132 -0.713 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.537 3.281 -0.321 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.848 3.942 1.276 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.686 4.589 -0.772 1.00 0.00 C ATOM 139 CZ3 TRP A 13 6.998 5.240 0.827 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.910 5.555 -0.191 1.00 0.00 C ATOM 0 H TRP A 13 8.898 -0.667 2.665 1.00 0.00 H new ATOM 0 HA TRP A 13 7.766 1.817 3.545 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.977 -0.343 1.567 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.930 1.023 1.896 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.007 0.054 -0.073 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.886 2.068 -1.437 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.140 3.709 2.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.390 4.833 -1.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.403 6.026 1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.002 6.579 -0.522 1.00 0.00 H new ATOM 151 N ARG A 14 5.440 1.103 4.510 1.00 0.00 N ATOM 152 CA ARG A 14 4.369 0.756 5.438 1.00 0.00 C ATOM 153 C ARG A 14 3.073 1.468 5.062 1.00 0.00 C ATOM 154 O ARG A 14 3.033 2.694 4.952 1.00 0.00 O ATOM 155 CB ARG A 14 4.768 1.122 6.869 1.00 0.00 C ATOM 156 CG ARG A 14 5.487 0.004 7.606 1.00 0.00 C ATOM 157 CD ARG A 14 5.977 0.462 8.970 1.00 0.00 C ATOM 158 NE ARG A 14 4.950 0.317 9.998 1.00 0.00 N ATOM 159 CZ ARG A 14 4.587 -0.851 10.515 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.167 -1.970 10.102 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.644 -0.903 11.447 1.00 0.00 N ATOM 0 H ARG A 14 5.319 2.001 4.042 1.00 0.00 H new ATOM 0 HA ARG A 14 4.203 -0.320 5.378 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.411 2.002 6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.873 1.397 7.427 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.815 -0.845 7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.333 -0.340 7.011 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.856 -0.117 9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.287 1.505 8.912 1.00 0.00 H new ATOM 0 HE ARG A 14 4.486 1.159 10.338 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.893 -1.934 9.386 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.887 -2.866 10.500 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.196 -0.045 11.768 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.367 -1.801 11.843 1.00 0.00 H new ATOM 175 N LYS A 15 2.013 0.690 4.866 1.00 0.00 N ATOM 176 CA LYS A 15 0.714 1.244 4.503 1.00 0.00 C ATOM 177 C LYS A 15 -0.088 1.612 5.748 1.00 0.00 C ATOM 178 O LYS A 15 -0.494 0.739 6.515 1.00 0.00 O ATOM 179 CB LYS A 15 -0.072 0.241 3.655 1.00 0.00 C ATOM 180 CG LYS A 15 -1.540 0.599 3.495 1.00 0.00 C ATOM 181 CD LYS A 15 -2.118 0.019 2.216 1.00 0.00 C ATOM 182 CE LYS A 15 -2.435 -1.461 2.368 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.148 -2.001 1.177 1.00 0.00 N ATOM 0 H LYS A 15 2.029 -0.326 4.953 1.00 0.00 H new ATOM 0 HA LYS A 15 0.883 2.150 3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.387 0.174 2.668 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.005 -0.746 4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.102 0.226 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.653 1.683 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.025 0.561 1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.410 0.158 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.510 -2.017 2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.047 -1.612 3.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.346 -3.012 1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.043 -1.488 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.553 -1.881 0.332 1.00 0.00 H new ATOM 197 N ILE A 16 -0.313 2.907 5.940 1.00 0.00 N ATOM 198 CA ILE A 16 -1.068 3.388 7.091 1.00 0.00 C ATOM 199 C ILE A 16 -2.491 3.766 6.694 1.00 0.00 C ATOM 200 O ILE A 16 -2.742 4.189 5.564 1.00 0.00 O ATOM 201 CB ILE A 16 -0.387 4.607 7.741 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.135 4.458 7.686 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.857 4.771 9.178 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.654 3.271 8.466 1.00 0.00 C ATOM 0 H ILE A 16 0.016 3.642 5.314 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.099 2.572 7.813 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.666 5.501 7.183 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.445 4.363 6.645 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.595 5.367 8.074 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.367 5.636 9.624 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.937 4.917 9.193 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.604 3.877 9.748 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.740 3.227 8.383 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.374 3.374 9.514 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.222 2.354 8.064 1.00 0.00 H new ATOM 216 N HIS A 17 -3.420 3.615 7.632 1.00 0.00 N ATOM 217 CA HIS A 17 -4.819 3.942 7.382 1.00 0.00 C ATOM 218 C HIS A 17 -5.377 4.828 8.492 1.00 0.00 C ATOM 219 O HIS A 17 -5.601 4.370 9.612 1.00 0.00 O ATOM 220 CB HIS A 17 -5.652 2.664 7.266 1.00 0.00 C ATOM 221 CG HIS A 17 -6.838 2.802 6.362 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.166 1.867 5.403 1.00 0.00 N ATOM 223 CD2 HIS A 17 -7.777 3.773 6.275 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.254 2.256 4.764 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.646 3.410 5.275 1.00 0.00 N ATOM 0 H HIS A 17 -3.229 3.268 8.572 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.875 4.490 6.441 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.017 1.858 6.898 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.994 2.372 8.259 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.833 4.666 6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.740 1.722 3.961 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.462 3.944 4.975 1.00 0.00 H new ATOM 233 N ASP A 18 -5.598 6.098 8.173 1.00 0.00 N ATOM 234 CA ASP A 18 -6.129 7.048 9.144 1.00 0.00 C ATOM 235 C ASP A 18 -7.466 7.616 8.673 1.00 0.00 C ATOM 236 O ASP A 18 -7.973 7.241 7.616 1.00 0.00 O ATOM 237 CB ASP A 18 -5.132 8.185 9.375 1.00 0.00 C ATOM 238 CG ASP A 18 -4.047 7.809 10.366 1.00 0.00 C ATOM 239 OD1 ASP A 18 -3.135 7.045 9.985 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.109 8.279 11.522 1.00 0.00 O ATOM 0 H ASP A 18 -5.418 6.494 7.250 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.289 6.519 10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.673 8.461 8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.665 9.063 9.739 1.00 0.00 H new ATOM 245 N ALA A 19 -8.030 8.521 9.466 1.00 0.00 N ATOM 246 CA ALA A 19 -9.306 9.141 9.130 1.00 0.00 C ATOM 247 C ALA A 19 -9.203 9.944 7.839 1.00 0.00 C ATOM 248 O ALA A 19 -10.155 10.016 7.063 1.00 0.00 O ATOM 249 CB ALA A 19 -9.778 10.029 10.271 1.00 0.00 C ATOM 0 H ALA A 19 -7.624 8.841 10.345 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.038 8.348 8.976 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.732 10.485 10.006 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.901 9.429 11.172 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.040 10.810 10.453 1.00 0.00 H new ATOM 255 N ALA A 20 -8.041 10.549 7.615 1.00 0.00 N ATOM 256 CA ALA A 20 -7.813 11.346 6.416 1.00 0.00 C ATOM 257 C ALA A 20 -7.822 10.474 5.165 1.00 0.00 C ATOM 258 O ALA A 20 -8.425 10.830 4.153 1.00 0.00 O ATOM 259 CB ALA A 20 -6.496 12.100 6.525 1.00 0.00 C ATOM 0 H ALA A 20 -7.243 10.502 8.248 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.626 12.067 6.331 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.339 12.691 5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.526 12.761 7.391 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.678 11.389 6.640 1.00 0.00 H new ATOM 265 N GLY A 21 -7.151 9.330 5.242 1.00 0.00 N ATOM 266 CA GLY A 21 -7.094 8.425 4.110 1.00 0.00 C ATOM 267 C GLY A 21 -6.017 7.369 4.264 1.00 0.00 C ATOM 268 O GLY A 21 -5.783 6.865 5.362 1.00 0.00 O ATOM 0 H GLY A 21 -6.645 9.013 6.069 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.062 7.938 3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.910 8.997 3.201 1.00 0.00 H new ATOM 272 N THR A 22 -5.359 7.032 3.158 1.00 0.00 N ATOM 273 CA THR A 22 -4.303 6.028 3.174 1.00 0.00 C ATOM 274 C THR A 22 -3.064 6.522 2.437 1.00 0.00 C ATOM 275 O THR A 22 -3.152 6.997 1.304 1.00 0.00 O ATOM 276 CB THR A 22 -4.774 4.707 2.537 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.919 4.207 3.236 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.663 3.667 2.563 1.00 0.00 C ATOM 0 H THR A 22 -5.539 7.440 2.241 1.00 0.00 H new ATOM 0 HA THR A 22 -4.053 5.849 4.220 1.00 0.00 H new ATOM 0 HB THR A 22 -5.041 4.905 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.213 3.368 2.824 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.019 2.743 2.108 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.804 4.039 2.005 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.370 3.474 3.595 1.00 0.00 H new ATOM 286 N TYR A 23 -1.909 6.406 3.084 1.00 0.00 N ATOM 287 CA TYR A 23 -0.652 6.842 2.489 1.00 0.00 C ATOM 288 C TYR A 23 0.434 5.789 2.679 1.00 0.00 C ATOM 289 O TYR A 23 0.233 4.789 3.368 1.00 0.00 O ATOM 290 CB TYR A 23 -0.205 8.169 3.106 1.00 0.00 C ATOM 291 CG TYR A 23 0.007 8.099 4.602 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.239 7.737 5.132 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.023 8.396 5.485 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.438 7.671 6.497 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.833 8.335 6.852 1.00 0.00 C ATOM 296 CZ TYR A 23 0.399 7.971 7.353 1.00 0.00 C ATOM 297 OH TYR A 23 0.592 7.908 8.714 1.00 0.00 O ATOM 0 H TYR A 23 -1.818 6.013 4.021 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.814 6.982 1.420 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.723 8.487 2.630 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.953 8.932 2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.055 7.503 4.465 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.990 8.680 5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.402 7.386 6.892 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.645 8.571 7.524 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.239 8.150 9.174 1.00 0.00 H new ATOM 307 N TYR A 24 1.587 6.020 2.061 1.00 0.00 N ATOM 308 CA TYR A 24 2.707 5.091 2.159 1.00 0.00 C ATOM 309 C TYR A 24 3.923 5.766 2.786 1.00 0.00 C ATOM 310 O TYR A 24 4.366 6.820 2.328 1.00 0.00 O ATOM 311 CB TYR A 24 3.069 4.547 0.775 1.00 0.00 C ATOM 312 CG TYR A 24 1.998 3.670 0.170 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.888 4.224 -0.456 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.095 2.284 0.224 1.00 0.00 C ATOM 315 CE1 TYR A 24 -0.094 3.425 -1.009 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.119 1.478 -0.328 1.00 0.00 C ATOM 317 CZ TYR A 24 0.026 2.052 -0.943 1.00 0.00 C ATOM 318 OH TYR A 24 -0.949 1.253 -1.494 1.00 0.00 O ATOM 0 H TYR A 24 1.771 6.843 1.487 1.00 0.00 H new ATOM 0 HA TYR A 24 2.403 4.263 2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.263 5.384 0.104 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.995 3.977 0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.791 5.298 -0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.948 1.830 0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.951 3.873 -1.490 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.211 0.403 -0.278 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.713 0.311 -1.363 1.00 0.00 H new ATOM 328 N TRP A 25 4.456 5.152 3.835 1.00 0.00 N ATOM 329 CA TRP A 25 5.621 5.693 4.527 1.00 0.00 C ATOM 330 C TRP A 25 6.812 4.748 4.406 1.00 0.00 C ATOM 331 O TRP A 25 6.701 3.553 4.683 1.00 0.00 O ATOM 332 CB TRP A 25 5.297 5.939 6.001 1.00 0.00 C ATOM 333 CG TRP A 25 6.492 5.827 6.899 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.700 6.443 6.735 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.593 5.051 8.098 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.546 6.097 7.761 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.891 5.244 8.611 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.713 4.214 8.789 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.328 4.628 9.780 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.148 3.603 9.950 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.446 3.814 10.437 1.00 0.00 C ATOM 0 H TRP A 25 4.101 4.279 4.226 1.00 0.00 H new ATOM 0 HA TRP A 25 5.883 6.641 4.058 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.862 6.933 6.109 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.541 5.223 6.324 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.953 7.104 5.919 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.506 6.422 7.872 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.711 4.047 8.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.328 4.787 10.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.477 2.952 10.491 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.756 3.324 11.349 1.00 0.00 H new ATOM 352 N HIS A 26 7.954 5.292 3.992 1.00 0.00 N ATOM 353 CA HIS A 26 9.166 4.496 3.837 1.00 0.00 C ATOM 354 C HIS A 26 10.065 4.630 5.062 1.00 0.00 C ATOM 355 O HIS A 26 10.402 5.739 5.479 1.00 0.00 O ATOM 356 CB HIS A 26 9.927 4.928 2.582 1.00 0.00 C ATOM 357 CG HIS A 26 10.699 3.818 1.938 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.556 4.015 0.876 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.743 2.493 2.215 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.092 2.859 0.525 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.615 1.919 1.322 1.00 0.00 N ATOM 0 H HIS A 26 8.064 6.279 3.759 1.00 0.00 H new ATOM 0 HA HIS A 26 8.874 3.451 3.735 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.219 5.334 1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.614 5.733 2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.195 1.983 2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.800 2.708 -0.277 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.855 0.929 1.281 1.00 0.00 H new ATOM 369 N VAL A 27 10.449 3.494 5.635 1.00 0.00 N ATOM 370 CA VAL A 27 11.310 3.485 6.813 1.00 0.00 C ATOM 371 C VAL A 27 12.713 3.972 6.471 1.00 0.00 C ATOM 372 O VAL A 27 13.244 4.895 7.088 1.00 0.00 O ATOM 373 CB VAL A 27 11.401 2.077 7.429 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.735 1.890 8.137 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.243 1.838 8.385 1.00 0.00 C ATOM 0 H VAL A 27 10.178 2.568 5.303 1.00 0.00 H new ATOM 0 HA VAL A 27 10.862 4.162 7.540 1.00 0.00 H new ATOM 0 HB VAL A 27 11.336 1.343 6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.782 0.889 8.566 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.548 2.016 7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.832 2.630 8.931 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.323 0.838 8.811 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.274 2.577 9.186 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.301 1.927 7.845 1.00 0.00 H new ATOM 385 N PRO A 28 13.331 3.337 5.464 1.00 0.00 N ATOM 386 CA PRO A 28 14.682 3.688 5.018 1.00 0.00 C ATOM 387 C PRO A 28 14.728 5.043 4.320 1.00 0.00 C ATOM 388 O PRO A 28 15.541 5.902 4.664 1.00 0.00 O ATOM 389 CB PRO A 28 15.033 2.569 4.034 1.00 0.00 C ATOM 390 CG PRO A 28 13.718 2.075 3.537 1.00 0.00 C ATOM 391 CD PRO A 28 12.758 2.226 4.685 1.00 0.00 C ATOM 0 HA PRO A 28 15.377 3.774 5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.651 2.940 3.216 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.595 1.774 4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.386 2.650 2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.787 1.034 3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.750 2.456 4.339 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.692 1.313 5.276 1.00 0.00 H new ATOM 399 N SER A 29 13.850 5.229 3.339 1.00 0.00 N ATOM 400 CA SER A 29 13.792 6.479 2.591 1.00 0.00 C ATOM 401 C SER A 29 13.117 7.573 3.413 1.00 0.00 C ATOM 402 O SER A 29 13.055 8.729 2.997 1.00 0.00 O ATOM 403 CB SER A 29 13.039 6.277 1.275 1.00 0.00 C ATOM 404 OG SER A 29 13.240 7.372 0.398 1.00 0.00 O ATOM 0 H SER A 29 13.169 4.529 3.044 1.00 0.00 H new ATOM 0 HA SER A 29 14.814 6.790 2.372 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.377 5.358 0.797 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.974 6.159 1.476 1.00 0.00 H new ATOM 0 HG SER A 29 13.380 8.189 0.921 1.00 0.00 H new ATOM 410 N GLY A 30 12.612 7.199 4.584 1.00 0.00 N ATOM 411 CA GLY A 30 11.949 8.158 5.447 1.00 0.00 C ATOM 412 C GLY A 30 11.125 9.165 4.669 1.00 0.00 C ATOM 413 O GLY A 30 10.915 10.290 5.124 1.00 0.00 O ATOM 0 H GLY A 30 12.650 6.248 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.303 7.627 6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.696 8.685 6.041 1.00 0.00 H new ATOM 417 N SER A 31 10.660 8.763 3.490 1.00 0.00 N ATOM 418 CA SER A 31 9.860 9.641 2.645 1.00 0.00 C ATOM 419 C SER A 31 8.413 9.162 2.580 1.00 0.00 C ATOM 420 O SER A 31 8.143 7.998 2.285 1.00 0.00 O ATOM 421 CB SER A 31 10.452 9.703 1.235 1.00 0.00 C ATOM 422 OG SER A 31 11.716 10.344 1.239 1.00 0.00 O ATOM 0 H SER A 31 10.824 7.835 3.099 1.00 0.00 H new ATOM 0 HA SER A 31 9.875 10.639 3.083 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.554 8.694 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.771 10.240 0.575 1.00 0.00 H new ATOM 0 HG SER A 31 12.298 9.916 1.902 1.00 0.00 H new ATOM 428 N THR A 32 7.483 10.071 2.860 1.00 0.00 N ATOM 429 CA THR A 32 6.064 9.744 2.836 1.00 0.00 C ATOM 430 C THR A 32 5.369 10.398 1.646 1.00 0.00 C ATOM 431 O THR A 32 5.307 11.623 1.549 1.00 0.00 O ATOM 432 CB THR A 32 5.362 10.189 4.133 1.00 0.00 C ATOM 433 OG1 THR A 32 5.409 11.615 4.250 1.00 0.00 O ATOM 434 CG2 THR A 32 6.020 9.553 5.349 1.00 0.00 C ATOM 0 H THR A 32 7.689 11.039 3.106 1.00 0.00 H new ATOM 0 HA THR A 32 5.992 8.660 2.746 1.00 0.00 H new ATOM 0 HB THR A 32 4.323 9.863 4.089 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.502 12.013 3.359 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.508 9.882 6.253 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.958 8.468 5.270 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.067 9.854 5.395 1.00 0.00 H new ATOM 442 N GLN A 33 4.847 9.572 0.746 1.00 0.00 N ATOM 443 CA GLN A 33 4.156 10.071 -0.438 1.00 0.00 C ATOM 444 C GLN A 33 2.665 9.757 -0.371 1.00 0.00 C ATOM 445 O GLN A 33 2.221 8.986 0.480 1.00 0.00 O ATOM 446 CB GLN A 33 4.762 9.462 -1.703 1.00 0.00 C ATOM 447 CG GLN A 33 6.226 9.818 -1.909 1.00 0.00 C ATOM 448 CD GLN A 33 6.898 8.943 -2.949 1.00 0.00 C ATOM 449 OE1 GLN A 33 8.094 8.666 -2.864 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.129 8.504 -3.940 1.00 0.00 N ATOM 0 H GLN A 33 4.889 8.555 0.813 1.00 0.00 H new ATOM 0 HA GLN A 33 4.279 11.154 -0.470 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.663 8.377 -1.657 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.190 9.798 -2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.303 10.862 -2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.756 9.722 -0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.142 8.759 -3.971 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.526 7.912 -4.670 1.00 0.00 H new ATOM 459 N TRP A 34 1.898 10.357 -1.274 1.00 0.00 N ATOM 460 CA TRP A 34 0.456 10.141 -1.317 1.00 0.00 C ATOM 461 C TRP A 34 0.109 8.962 -2.219 1.00 0.00 C ATOM 462 O TRP A 34 -0.910 8.300 -2.025 1.00 0.00 O ATOM 463 CB TRP A 34 -0.255 11.402 -1.809 1.00 0.00 C ATOM 464 CG TRP A 34 -0.361 12.471 -0.765 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.052 13.768 -0.874 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.915 12.333 0.548 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.211 14.445 0.292 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.805 13.587 1.181 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.494 11.274 1.251 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.253 13.808 2.481 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.938 11.494 2.542 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.816 12.752 3.145 1.00 0.00 C ATOM 0 H TRP A 34 2.250 10.997 -1.986 1.00 0.00 H new ATOM 0 HA TRP A 34 0.118 9.913 -0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.280 11.799 -2.672 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.256 11.136 -2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.517 14.198 -1.749 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.001 15.427 0.468 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.593 10.300 0.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.160 14.777 2.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.387 10.682 3.095 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.173 12.892 4.155 1.00 0.00 H new ATOM 483 N GLN A 35 0.963 8.705 -3.204 1.00 0.00 N ATOM 484 CA GLN A 35 0.745 7.604 -4.136 1.00 0.00 C ATOM 485 C GLN A 35 1.568 6.383 -3.739 1.00 0.00 C ATOM 486 O GLN A 35 2.226 6.377 -2.697 1.00 0.00 O ATOM 487 CB GLN A 35 1.105 8.035 -5.560 1.00 0.00 C ATOM 488 CG GLN A 35 0.276 9.203 -6.069 1.00 0.00 C ATOM 489 CD GLN A 35 0.415 9.407 -7.565 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.475 9.795 -8.055 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.661 9.146 -8.300 1.00 0.00 N ATOM 0 H GLN A 35 1.812 9.243 -3.378 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.311 7.335 -4.100 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.160 8.307 -5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.974 7.187 -6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.773 9.033 -5.825 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.581 10.113 -5.552 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.520 8.826 -7.852 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.628 9.265 -9.312 1.00 0.00 H new ATOM 500 N ARG A 36 1.527 5.350 -4.573 1.00 0.00 N ATOM 501 CA ARG A 36 2.267 4.123 -4.308 1.00 0.00 C ATOM 502 C ARG A 36 3.711 4.244 -4.784 1.00 0.00 C ATOM 503 O ARG A 36 3.985 4.442 -5.968 1.00 0.00 O ATOM 504 CB ARG A 36 1.590 2.935 -4.996 1.00 0.00 C ATOM 505 CG ARG A 36 2.375 1.638 -4.882 1.00 0.00 C ATOM 506 CD ARG A 36 1.484 0.427 -5.112 1.00 0.00 C ATOM 507 NE ARG A 36 2.225 -0.698 -5.675 1.00 0.00 N ATOM 508 CZ ARG A 36 2.566 -0.788 -6.956 1.00 0.00 C ATOM 509 NH1 ARG A 36 2.234 0.178 -7.802 1.00 0.00 N ATOM 510 NH2 ARG A 36 3.241 -1.843 -7.393 1.00 0.00 N ATOM 0 H ARG A 36 0.988 5.338 -5.439 1.00 0.00 H new ATOM 0 HA ARG A 36 2.271 3.957 -3.231 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.600 2.790 -4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.445 3.171 -6.050 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.187 1.637 -5.609 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.832 1.573 -3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.030 0.126 -4.168 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.670 0.698 -5.785 1.00 0.00 H new ATOM 0 HE ARG A 36 2.496 -1.457 -5.050 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.716 0.991 -7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.497 0.107 -8.785 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.499 -2.587 -6.745 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.502 -1.910 -8.377 1.00 0.00 H new ATOM 524 N PRO A 37 4.658 4.124 -3.842 1.00 0.00 N ATOM 525 CA PRO A 37 6.089 4.218 -4.142 1.00 0.00 C ATOM 526 C PRO A 37 6.594 3.020 -4.940 1.00 0.00 C ATOM 527 O PRO A 37 5.871 2.044 -5.138 1.00 0.00 O ATOM 528 CB PRO A 37 6.740 4.250 -2.757 1.00 0.00 C ATOM 529 CG PRO A 37 5.765 3.563 -1.865 1.00 0.00 C ATOM 530 CD PRO A 37 4.403 3.888 -2.411 1.00 0.00 C ATOM 0 HA PRO A 37 6.320 5.087 -4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.703 3.739 -2.760 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.924 5.273 -2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.935 2.486 -1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.866 3.910 -0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.702 3.068 -2.257 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.976 4.767 -1.928 1.00 0.00 H new ATOM 538 N THR A 38 7.839 3.103 -5.397 1.00 0.00 N ATOM 539 CA THR A 38 8.441 2.026 -6.175 1.00 0.00 C ATOM 540 C THR A 38 9.943 1.944 -5.930 1.00 0.00 C ATOM 541 O THR A 38 10.558 2.902 -5.463 1.00 0.00 O ATOM 542 CB THR A 38 8.186 2.212 -7.683 1.00 0.00 C ATOM 543 OG1 THR A 38 8.656 3.498 -8.103 1.00 0.00 O ATOM 544 CG2 THR A 38 6.706 2.078 -8.002 1.00 0.00 C ATOM 0 H THR A 38 8.451 3.904 -5.242 1.00 0.00 H new ATOM 0 HA THR A 38 7.972 1.098 -5.847 1.00 0.00 H new ATOM 0 HB THR A 38 8.728 1.434 -8.220 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.492 3.609 -9.063 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.551 2.213 -9.072 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.358 1.088 -7.707 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.146 2.837 -7.456 1.00 0.00 H new ATOM 552 N TRP A 39 10.527 0.795 -6.249 1.00 0.00 N ATOM 553 CA TRP A 39 11.959 0.589 -6.065 1.00 0.00 C ATOM 554 C TRP A 39 12.638 0.268 -7.391 1.00 0.00 C ATOM 555 O TRP A 39 11.976 0.093 -8.414 1.00 0.00 O ATOM 556 CB TRP A 39 12.208 -0.542 -5.064 1.00 0.00 C ATOM 557 CG TRP A 39 11.986 -1.907 -5.643 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.268 -2.215 -6.763 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.484 -3.146 -5.129 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.290 -3.573 -6.976 1.00 0.00 N ATOM 561 CE2 TRP A 39 12.030 -4.166 -5.988 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.271 -3.494 -4.028 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.336 -5.508 -5.778 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.574 -4.827 -3.820 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.108 -5.820 -4.692 1.00 0.00 C ATOM 0 H TRP A 39 10.031 -0.008 -6.636 1.00 0.00 H new ATOM 0 HA TRP A 39 12.386 1.512 -5.674 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.232 -0.473 -4.696 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.551 -0.408 -4.205 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.758 -1.498 -7.389 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.830 -4.060 -7.745 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.636 -2.735 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.977 -6.275 -6.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.180 -5.108 -2.971 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.363 -6.852 -4.503 1.00 0.00 H new