USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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 14 MET CE :methyl -146:sc= -0.0511 (180deg=-0.735) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.688 -2.543 -3.004 1.00 0.00 N ATOM 67 CA LEU A 8 4.408 -1.275 -2.975 1.00 0.00 C ATOM 68 C LEU A 8 5.888 -1.494 -2.678 1.00 0.00 C ATOM 69 O LEU A 8 6.279 -2.468 -2.033 1.00 0.00 O ATOM 70 CB LEU A 8 3.799 -0.343 -1.926 1.00 0.00 C ATOM 71 CG LEU A 8 2.532 0.403 -2.345 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.718 0.803 -1.125 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.886 1.627 -3.178 1.00 0.00 C ATOM 0 HA LEU A 8 4.318 -0.814 -3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.573 -0.929 -1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.552 0.392 -1.641 1.00 0.00 H new ATOM 0 HG LEU A 8 1.925 -0.265 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.820 1.333 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.434 -0.090 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.315 1.454 -0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.973 2.146 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.514 2.297 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.425 1.315 -4.072 1.00 0.00 H new ATOM 85 N PRO A 9 6.732 -0.568 -3.156 1.00 0.00 N ATOM 86 CA PRO A 9 8.182 -0.638 -2.951 1.00 0.00 C ATOM 87 C PRO A 9 8.575 -0.388 -1.499 1.00 0.00 C ATOM 88 O PRO A 9 7.761 0.067 -0.697 1.00 0.00 O ATOM 89 CB PRO A 9 8.722 0.477 -3.851 1.00 0.00 C ATOM 90 CG PRO A 9 7.593 1.442 -3.975 1.00 0.00 C ATOM 91 CD PRO A 9 6.336 0.618 -3.933 1.00 0.00 C ATOM 0 HA PRO A 9 8.580 -1.625 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.601 0.950 -3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.021 0.090 -4.825 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.610 2.169 -3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.660 2.003 -4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.518 1.157 -3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.998 0.349 -4.934 1.00 0.00 H new ATOM 99 N GLU A 10 9.828 -0.687 -1.170 1.00 0.00 N ATOM 100 CA GLU A 10 10.328 -0.494 0.186 1.00 0.00 C ATOM 101 C GLU A 10 10.248 0.975 0.592 1.00 0.00 C ATOM 102 O GLU A 10 10.636 1.861 -0.168 1.00 0.00 O ATOM 103 CB GLU A 10 11.772 -0.987 0.297 1.00 0.00 C ATOM 104 CG GLU A 10 12.149 -1.458 1.691 1.00 0.00 C ATOM 105 CD GLU A 10 13.307 -2.437 1.683 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.425 -2.031 1.303 1.00 0.00 O ATOM 107 OE2 GLU A 10 13.095 -3.611 2.056 1.00 0.00 O ATOM 0 H GLU A 10 10.515 -1.064 -1.823 1.00 0.00 H new ATOM 0 HA GLU A 10 9.701 -1.075 0.862 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.923 -1.805 -0.407 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.445 -0.183 -0.000 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.412 -0.595 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.284 -1.928 2.158 1.00 0.00 H new ATOM 114 N GLY A 11 9.743 1.225 1.795 1.00 0.00 N ATOM 115 CA GLY A 11 9.620 2.587 2.282 1.00 0.00 C ATOM 116 C GLY A 11 8.261 3.188 1.985 1.00 0.00 C ATOM 117 O GLY A 11 7.684 3.877 2.826 1.00 0.00 O ATOM 0 H GLY A 11 9.416 0.508 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.793 2.602 3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.394 3.204 1.826 1.00 0.00 H new ATOM 121 N TRP A 12 7.749 2.929 0.789 1.00 0.00 N ATOM 122 CA TRP A 12 6.449 3.451 0.383 1.00 0.00 C ATOM 123 C TRP A 12 5.322 2.745 1.130 1.00 0.00 C ATOM 124 O TRP A 12 5.260 1.517 1.161 1.00 0.00 O ATOM 125 CB TRP A 12 6.258 3.288 -1.125 1.00 0.00 C ATOM 126 CG TRP A 12 6.987 4.320 -1.932 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.278 4.255 -2.372 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.467 5.572 -2.391 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.592 5.391 -3.078 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.497 6.214 -3.105 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.231 6.213 -2.271 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.329 7.465 -3.693 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.065 7.455 -2.855 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.108 8.069 -3.559 1.00 0.00 C ATOM 0 H TRP A 12 8.214 2.360 0.082 1.00 0.00 H new ATOM 0 HA TRP A 12 6.418 4.512 0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.600 2.297 -1.422 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.194 3.341 -1.357 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.953 3.432 -2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.494 5.589 -3.512 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.420 5.746 -1.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.133 7.941 -4.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.115 7.960 -2.767 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.946 9.039 -4.005 1.00 0.00 H new ATOM 145 N GLU A 13 4.433 3.531 1.731 1.00 0.00 N ATOM 146 CA GLU A 13 3.309 2.979 2.478 1.00 0.00 C ATOM 147 C GLU A 13 1.982 3.370 1.833 1.00 0.00 C ATOM 148 O GLU A 13 1.937 4.236 0.959 1.00 0.00 O ATOM 149 CB GLU A 13 3.346 3.463 3.928 1.00 0.00 C ATOM 150 CG GLU A 13 2.741 2.477 4.915 1.00 0.00 C ATOM 151 CD GLU A 13 3.234 1.059 4.697 1.00 0.00 C ATOM 152 OE1 GLU A 13 2.605 0.329 3.902 1.00 0.00 O ATOM 153 OE2 GLU A 13 4.246 0.682 5.321 1.00 0.00 O ATOM 0 H GLU A 13 4.470 4.550 1.715 1.00 0.00 H new ATOM 0 HA GLU A 13 3.394 1.892 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.380 3.659 4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.811 4.410 4.000 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.983 2.790 5.931 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.655 2.498 4.825 1.00 0.00 H new ATOM 160 N MET A 14 0.906 2.726 2.270 1.00 0.00 N ATOM 161 CA MET A 14 -0.422 3.006 1.735 1.00 0.00 C ATOM 162 C MET A 14 -1.397 3.350 2.856 1.00 0.00 C ATOM 163 O MET A 14 -1.520 2.609 3.833 1.00 0.00 O ATOM 164 CB MET A 14 -0.940 1.805 0.942 1.00 0.00 C ATOM 165 CG MET A 14 -2.196 2.103 0.140 1.00 0.00 C ATOM 166 SD MET A 14 -2.568 0.819 -1.071 1.00 0.00 S ATOM 167 CE MET A 14 -3.007 1.814 -2.495 1.00 0.00 C ATOM 0 H MET A 14 0.927 2.007 2.993 1.00 0.00 H new ATOM 0 HA MET A 14 -0.345 3.865 1.068 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.158 1.463 0.264 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.145 0.986 1.631 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.040 2.210 0.821 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.077 3.057 -0.373 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.784 1.307 -3.067 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.376 2.784 -2.161 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.128 1.957 -3.124 1.00 0.00 H new ATOM 177 N ARG A 15 -2.088 4.475 2.710 1.00 0.00 N ATOM 178 CA ARG A 15 -3.051 4.916 3.711 1.00 0.00 C ATOM 179 C ARG A 15 -4.129 5.792 3.080 1.00 0.00 C ATOM 180 O ARG A 15 -4.056 6.130 1.899 1.00 0.00 O ATOM 181 CB ARG A 15 -2.343 5.687 4.827 1.00 0.00 C ATOM 182 CG ARG A 15 -1.209 4.912 5.478 1.00 0.00 C ATOM 183 CD ARG A 15 -0.679 5.629 6.710 1.00 0.00 C ATOM 184 NE ARG A 15 0.262 4.803 7.462 1.00 0.00 N ATOM 185 CZ ARG A 15 -0.110 3.906 8.369 1.00 0.00 C ATOM 186 NH1 ARG A 15 -1.395 3.721 8.635 1.00 0.00 N ATOM 187 NH2 ARG A 15 0.806 3.192 9.012 1.00 0.00 N ATOM 0 H ARG A 15 -1.999 5.098 1.907 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.527 4.031 4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.949 6.618 4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.073 5.956 5.590 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.559 3.918 5.757 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.401 4.775 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.188 6.554 6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.513 5.907 7.355 1.00 0.00 H new ATOM 0 HE ARG A 15 1.259 4.921 7.281 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.102 4.268 8.143 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.677 3.032 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.796 3.332 8.810 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.520 2.504 9.708 1.00 0.00 H new ATOM 201 N PHE A 16 -5.131 6.154 3.875 1.00 0.00 N ATOM 202 CA PHE A 16 -6.226 6.988 3.394 1.00 0.00 C ATOM 203 C PHE A 16 -6.544 8.097 4.393 1.00 0.00 C ATOM 204 O PHE A 16 -6.720 7.843 5.585 1.00 0.00 O ATOM 205 CB PHE A 16 -7.473 6.137 3.145 1.00 0.00 C ATOM 206 CG PHE A 16 -7.300 5.127 2.047 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.496 4.013 2.232 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.942 5.290 0.831 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.334 3.083 1.223 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.784 4.362 -0.182 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.981 3.258 0.015 1.00 0.00 C ATOM 0 H PHE A 16 -5.207 5.883 4.855 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.915 7.447 2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.739 5.618 4.066 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.307 6.793 2.896 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.990 3.870 3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.573 6.152 0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.703 2.221 1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.289 4.502 -1.126 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.858 2.531 -0.774 1.00 0.00 H new ATOM 221 N THR A 17 -6.617 9.329 3.897 1.00 0.00 N ATOM 222 CA THR A 17 -6.912 10.477 4.745 1.00 0.00 C ATOM 223 C THR A 17 -8.349 10.432 5.250 1.00 0.00 C ATOM 224 O THR A 17 -9.185 9.705 4.712 1.00 0.00 O ATOM 225 CB THR A 17 -6.685 11.802 3.993 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.553 11.876 2.857 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.238 11.928 3.542 1.00 0.00 C ATOM 0 H THR A 17 -6.476 9.557 2.913 1.00 0.00 H new ATOM 0 HA THR A 17 -6.230 10.428 5.594 1.00 0.00 H new ATOM 0 HB THR A 17 -6.909 12.623 4.674 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.403 12.722 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.102 12.872 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.582 11.902 4.412 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.991 11.101 2.877 1.00 0.00 H new ATOM 235 N VAL A 18 -8.632 11.215 6.287 1.00 0.00 N ATOM 236 CA VAL A 18 -9.969 11.266 6.864 1.00 0.00 C ATOM 237 C VAL A 18 -11.038 11.202 5.779 1.00 0.00 C ATOM 238 O VAL A 18 -12.025 10.476 5.908 1.00 0.00 O ATOM 239 CB VAL A 18 -10.173 12.546 7.697 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.985 13.782 6.829 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.548 12.546 8.347 1.00 0.00 C ATOM 0 H VAL A 18 -7.952 11.823 6.744 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.066 10.398 7.517 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.423 12.568 8.488 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.133 14.677 7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.977 13.786 6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.711 13.769 6.016 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.674 13.457 8.931 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.316 12.501 7.574 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.641 11.680 9.002 1.00 0.00 H new ATOM 251 N ASP A 19 -10.837 11.966 4.712 1.00 0.00 N ATOM 252 CA ASP A 19 -11.783 11.995 3.603 1.00 0.00 C ATOM 253 C ASP A 19 -11.913 10.617 2.962 1.00 0.00 C ATOM 254 O ASP A 19 -13.003 10.204 2.568 1.00 0.00 O ATOM 255 CB ASP A 19 -11.342 13.019 2.555 1.00 0.00 C ATOM 256 CG ASP A 19 -11.440 14.444 3.062 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.566 14.981 3.111 1.00 0.00 O ATOM 258 OD2 ASP A 19 -10.389 15.024 3.408 1.00 0.00 O ATOM 0 H ASP A 19 -10.027 12.574 4.591 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.757 12.286 3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.314 12.812 2.259 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.959 12.910 1.663 1.00 0.00 H new ATOM 263 N GLY A 20 -10.792 9.909 2.862 1.00 0.00 N ATOM 264 CA GLY A 20 -10.801 8.585 2.267 1.00 0.00 C ATOM 265 C GLY A 20 -10.153 8.560 0.897 1.00 0.00 C ATOM 266 O GLY A 20 -10.662 7.925 -0.027 1.00 0.00 O ATOM 0 H GLY A 20 -9.878 10.229 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.279 7.891 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.830 8.234 2.185 1.00 0.00 H new ATOM 270 N ILE A 21 -9.027 9.254 0.764 1.00 0.00 N ATOM 271 CA ILE A 21 -8.309 9.309 -0.503 1.00 0.00 C ATOM 272 C ILE A 21 -7.068 8.425 -0.470 1.00 0.00 C ATOM 273 O ILE A 21 -6.336 8.376 0.518 1.00 0.00 O ATOM 274 CB ILE A 21 -7.891 10.750 -0.851 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.124 11.645 -0.983 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.076 10.769 -2.136 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.816 13.120 -0.858 1.00 0.00 C ATOM 0 H ILE A 21 -8.593 9.786 1.518 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.992 8.943 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.270 11.137 -0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.595 11.461 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.848 11.367 -0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.788 11.794 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.181 10.161 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.675 10.366 -2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.737 13.694 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.373 13.318 0.118 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.116 13.413 -1.640 1.00 0.00 H new ATOM 289 N PRO A 22 -6.821 7.708 -1.578 1.00 0.00 N ATOM 290 CA PRO A 22 -5.667 6.814 -1.701 1.00 0.00 C ATOM 291 C PRO A 22 -4.349 7.577 -1.784 1.00 0.00 C ATOM 292 O PRO A 22 -3.947 8.026 -2.857 1.00 0.00 O ATOM 293 CB PRO A 22 -5.935 6.067 -3.011 1.00 0.00 C ATOM 294 CG PRO A 22 -6.806 6.985 -3.797 1.00 0.00 C ATOM 295 CD PRO A 22 -7.652 7.717 -2.793 1.00 0.00 C ATOM 0 HA PRO A 22 -5.564 6.161 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.007 5.851 -3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.428 5.112 -2.829 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.208 7.682 -4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.427 6.428 -4.498 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.876 8.733 -3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.607 7.217 -2.631 1.00 0.00 H new ATOM 303 N TYR A 23 -3.681 7.719 -0.645 1.00 0.00 N ATOM 304 CA TYR A 23 -2.409 8.429 -0.589 1.00 0.00 C ATOM 305 C TYR A 23 -1.316 7.544 0.002 1.00 0.00 C ATOM 306 O TYR A 23 -1.592 6.639 0.790 1.00 0.00 O ATOM 307 CB TYR A 23 -2.550 9.706 0.243 1.00 0.00 C ATOM 308 CG TYR A 23 -2.438 9.474 1.733 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.470 8.872 2.442 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.299 9.858 2.431 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.371 8.659 3.803 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.192 9.647 3.792 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.231 9.048 4.474 1.00 0.00 C ATOM 314 OH TYR A 23 -2.129 8.837 5.829 1.00 0.00 O ATOM 0 H TYR A 23 -3.999 7.352 0.252 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.126 8.695 -1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.782 10.416 -0.064 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.514 10.166 0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.365 8.565 1.920 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.484 10.329 1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.183 8.190 4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.299 9.949 4.320 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.263 9.167 6.147 1.00 0.00 H new ATOM 324 N PHE A 24 -0.073 7.811 -0.386 1.00 0.00 N ATOM 325 CA PHE A 24 1.063 7.039 0.103 1.00 0.00 C ATOM 326 C PHE A 24 1.942 7.886 1.020 1.00 0.00 C ATOM 327 O PHE A 24 1.904 9.115 0.973 1.00 0.00 O ATOM 328 CB PHE A 24 1.890 6.511 -1.069 1.00 0.00 C ATOM 329 CG PHE A 24 1.079 5.756 -2.084 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.467 6.421 -3.135 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.928 4.382 -1.986 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.280 5.729 -4.068 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.182 3.685 -2.918 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.422 4.360 -3.961 1.00 0.00 C ATOM 0 H PHE A 24 0.173 8.556 -1.038 1.00 0.00 H new ATOM 0 HA PHE A 24 0.678 6.195 0.676 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.384 7.349 -1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.675 5.859 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.575 7.492 -3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.398 3.850 -1.172 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.753 6.259 -4.881 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.072 2.614 -2.831 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.004 3.818 -4.691 1.00 0.00 H new ATOM 344 N VAL A 25 2.733 7.218 1.854 1.00 0.00 N ATOM 345 CA VAL A 25 3.622 7.908 2.781 1.00 0.00 C ATOM 346 C VAL A 25 4.994 7.246 2.822 1.00 0.00 C ATOM 347 O VAL A 25 5.103 6.028 2.972 1.00 0.00 O ATOM 348 CB VAL A 25 3.035 7.937 4.205 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.942 8.720 5.141 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.633 8.527 4.191 1.00 0.00 C ATOM 0 H VAL A 25 2.776 6.200 1.907 1.00 0.00 H new ATOM 0 HA VAL A 25 3.726 8.931 2.418 1.00 0.00 H new ATOM 0 HB VAL A 25 2.970 6.913 4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.511 8.729 6.142 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.925 8.249 5.174 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.042 9.743 4.779 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.234 8.540 5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.670 9.545 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.989 7.920 3.555 1.00 0.00 H new ATOM 360 N ASP A 26 6.040 8.054 2.690 1.00 0.00 N ATOM 361 CA ASP A 26 7.406 7.547 2.714 1.00 0.00 C ATOM 362 C ASP A 26 8.019 7.702 4.102 1.00 0.00 C ATOM 363 O ASP A 26 8.016 8.791 4.675 1.00 0.00 O ATOM 364 CB ASP A 26 8.263 8.280 1.679 1.00 0.00 C ATOM 365 CG ASP A 26 9.406 7.427 1.165 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.994 6.674 1.970 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.713 7.511 -0.042 1.00 0.00 O ATOM 0 H ASP A 26 5.967 9.064 2.565 1.00 0.00 H new ATOM 0 HA ASP A 26 7.378 6.486 2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.635 8.584 0.841 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.664 9.191 2.123 1.00 0.00 H new ATOM 372 N HIS A 27 8.546 6.604 4.637 1.00 0.00 N ATOM 373 CA HIS A 27 9.162 6.618 5.959 1.00 0.00 C ATOM 374 C HIS A 27 10.630 7.025 5.869 1.00 0.00 C ATOM 375 O HIS A 27 11.125 7.783 6.702 1.00 0.00 O ATOM 376 CB HIS A 27 9.042 5.242 6.614 1.00 0.00 C ATOM 377 CG HIS A 27 7.642 4.889 7.013 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.060 5.324 8.185 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.707 4.138 6.387 1.00 0.00 C ATOM 380 CE1 HIS A 27 5.828 4.856 8.263 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.588 4.133 7.184 1.00 0.00 N ATOM 0 H HIS A 27 8.559 5.695 4.175 1.00 0.00 H new ATOM 0 HA HIS A 27 8.636 7.351 6.571 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.416 4.486 5.923 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.681 5.212 7.496 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.819 3.636 5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.134 5.034 9.071 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.714 3.650 6.976 1.00 0.00 H new ATOM 389 N ASN A 28 11.319 6.516 4.853 1.00 0.00 N ATOM 390 CA ASN A 28 12.731 6.826 4.656 1.00 0.00 C ATOM 391 C ASN A 28 12.910 8.264 4.179 1.00 0.00 C ATOM 392 O ASN A 28 13.744 9.004 4.702 1.00 0.00 O ATOM 393 CB ASN A 28 13.350 5.860 3.644 1.00 0.00 C ATOM 394 CG ASN A 28 13.298 4.419 4.113 1.00 0.00 C ATOM 395 OD1 ASN A 28 13.443 4.137 5.303 1.00 0.00 O ATOM 396 ND2 ASN A 28 13.090 3.500 3.178 1.00 0.00 N ATOM 0 H ASN A 28 10.923 5.888 4.154 1.00 0.00 H new ATOM 0 HA ASN A 28 13.240 6.713 5.613 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.825 5.949 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.387 6.143 3.463 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.045 2.514 3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.975 3.780 2.204 1.00 0.00 H new ATOM 403 N ARG A 29 12.122 8.655 3.183 1.00 0.00 N ATOM 404 CA ARG A 29 12.194 10.004 2.635 1.00 0.00 C ATOM 405 C ARG A 29 11.402 10.984 3.496 1.00 0.00 C ATOM 406 O ARG A 29 11.693 12.179 3.521 1.00 0.00 O ATOM 407 CB ARG A 29 11.662 10.023 1.201 1.00 0.00 C ATOM 408 CG ARG A 29 12.728 9.756 0.152 1.00 0.00 C ATOM 409 CD ARG A 29 13.610 10.975 -0.069 1.00 0.00 C ATOM 410 NE ARG A 29 14.890 10.623 -0.679 1.00 0.00 N ATOM 411 CZ ARG A 29 15.946 10.214 0.014 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.876 10.106 1.333 1.00 0.00 N ATOM 413 NH2 ARG A 29 17.076 9.911 -0.613 1.00 0.00 N ATOM 0 H ARG A 29 11.426 8.056 2.739 1.00 0.00 H new ATOM 0 HA ARG A 29 13.239 10.313 2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.875 9.276 1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.206 10.993 1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.343 8.912 0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.253 9.474 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.089 11.688 -0.707 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.788 11.471 0.885 1.00 0.00 H new ATOM 0 HE ARG A 29 14.977 10.695 -1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.009 10.337 1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.689 9.791 1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 29 17.134 9.992 -1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.887 9.597 -0.080 1.00 0.00 H new ATOM 427 N ARG A 30 10.398 10.468 4.199 1.00 0.00 N ATOM 428 CA ARG A 30 9.564 11.297 5.060 1.00 0.00 C ATOM 429 C ARG A 30 8.854 12.379 4.250 1.00 0.00 C ATOM 430 O ARG A 30 8.824 13.546 4.645 1.00 0.00 O ATOM 431 CB ARG A 30 10.409 11.941 6.160 1.00 0.00 C ATOM 432 CG ARG A 30 10.819 10.972 7.258 1.00 0.00 C ATOM 433 CD ARG A 30 9.645 10.615 8.155 1.00 0.00 C ATOM 434 NE ARG A 30 9.945 9.481 9.024 1.00 0.00 N ATOM 435 CZ ARG A 30 9.241 9.183 10.111 1.00 0.00 C ATOM 436 NH1 ARG A 30 8.202 9.929 10.458 1.00 0.00 N ATOM 437 NH2 ARG A 30 9.576 8.134 10.852 1.00 0.00 N ATOM 0 H ARG A 30 10.143 9.480 4.189 1.00 0.00 H new ATOM 0 HA ARG A 30 8.811 10.657 5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.305 12.371 5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.848 12.763 6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.225 10.065 6.811 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.614 11.415 7.857 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.379 11.478 8.765 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.777 10.380 7.539 1.00 0.00 H new ATOM 0 HE ARG A 30 10.738 8.885 8.784 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.940 10.735 9.890 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.664 9.697 11.293 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.374 7.556 10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.036 7.905 11.686 1.00 0.00 H new ATOM 451 N THR A 31 8.285 11.984 3.116 1.00 0.00 N ATOM 452 CA THR A 31 7.578 12.919 2.250 1.00 0.00 C ATOM 453 C THR A 31 6.200 12.386 1.873 1.00 0.00 C ATOM 454 O THR A 31 5.937 11.187 1.977 1.00 0.00 O ATOM 455 CB THR A 31 8.375 13.207 0.964 1.00 0.00 C ATOM 456 OG1 THR A 31 7.640 14.101 0.121 1.00 0.00 O ATOM 457 CG2 THR A 31 8.669 11.918 0.210 1.00 0.00 C ATOM 0 H THR A 31 8.300 11.023 2.776 1.00 0.00 H new ATOM 0 HA THR A 31 7.464 13.846 2.812 1.00 0.00 H new ATOM 0 HB THR A 31 9.321 13.670 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.155 14.280 -0.693 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.233 12.146 -0.695 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.254 11.251 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.731 11.432 -0.060 1.00 0.00 H new ATOM 465 N THR A 32 5.325 13.282 1.431 1.00 0.00 N ATOM 466 CA THR A 32 3.974 12.902 1.039 1.00 0.00 C ATOM 467 C THR A 32 3.637 13.426 -0.352 1.00 0.00 C ATOM 468 O THR A 32 3.864 14.598 -0.658 1.00 0.00 O ATOM 469 CB THR A 32 2.928 13.427 2.040 1.00 0.00 C ATOM 470 OG1 THR A 32 3.220 14.785 2.386 1.00 0.00 O ATOM 471 CG2 THR A 32 2.905 12.570 3.297 1.00 0.00 C ATOM 0 H THR A 32 5.528 14.277 1.335 1.00 0.00 H new ATOM 0 HA THR A 32 3.943 11.812 1.032 1.00 0.00 H new ATOM 0 HB THR A 32 1.947 13.377 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.549 15.112 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.159 12.960 3.989 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.653 11.543 3.033 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.886 12.593 3.771 1.00 0.00 H new ATOM 479 N THR A 33 3.093 12.553 -1.194 1.00 0.00 N ATOM 480 CA THR A 33 2.726 12.928 -2.554 1.00 0.00 C ATOM 481 C THR A 33 1.484 12.174 -3.016 1.00 0.00 C ATOM 482 O THR A 33 1.408 10.951 -2.897 1.00 0.00 O ATOM 483 CB THR A 33 3.875 12.655 -3.542 1.00 0.00 C ATOM 484 OG1 THR A 33 3.558 13.202 -4.827 1.00 0.00 O ATOM 485 CG2 THR A 33 4.134 11.162 -3.672 1.00 0.00 C ATOM 0 H THR A 33 2.897 11.580 -0.958 1.00 0.00 H new ATOM 0 HA THR A 33 2.515 13.997 -2.541 1.00 0.00 H new ATOM 0 HB THR A 33 4.776 13.132 -3.157 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.295 13.025 -5.449 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.950 10.994 -4.375 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.404 10.753 -2.698 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.234 10.667 -4.036 1.00 0.00 H new ATOM 493 N TYR A 34 0.512 12.911 -3.543 1.00 0.00 N ATOM 494 CA TYR A 34 -0.728 12.312 -4.021 1.00 0.00 C ATOM 495 C TYR A 34 -0.449 11.272 -5.102 1.00 0.00 C ATOM 496 O TYR A 34 -1.130 10.249 -5.185 1.00 0.00 O ATOM 497 CB TYR A 34 -1.664 13.392 -4.565 1.00 0.00 C ATOM 498 CG TYR A 34 -2.345 14.204 -3.486 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.246 13.612 -2.609 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.087 15.561 -3.344 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.870 14.350 -1.622 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.707 16.307 -2.360 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.598 15.696 -1.501 1.00 0.00 C ATOM 504 OH TYR A 34 -4.217 16.435 -0.519 1.00 0.00 O ATOM 0 H TYR A 34 0.559 13.924 -3.650 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.210 11.814 -3.179 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.095 14.063 -5.208 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.424 12.921 -5.188 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.462 12.558 -2.701 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.390 16.042 -4.014 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.568 13.875 -0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.496 17.362 -2.264 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.914 17.366 -0.570 1.00 0.00 H new ATOM 514 N ILE A 35 0.556 11.542 -5.927 1.00 0.00 N ATOM 515 CA ILE A 35 0.928 10.630 -7.002 1.00 0.00 C ATOM 516 C ILE A 35 1.271 9.248 -6.457 1.00 0.00 C ATOM 517 O ILE A 35 1.906 9.122 -5.411 1.00 0.00 O ATOM 518 CB ILE A 35 2.128 11.165 -7.805 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.863 12.600 -8.266 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.412 10.264 -8.998 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.669 12.728 -9.185 1.00 0.00 C ATOM 0 H ILE A 35 1.128 12.385 -5.872 1.00 0.00 H new ATOM 0 HA ILE A 35 0.065 10.553 -7.663 1.00 0.00 H new ATOM 0 HB ILE A 35 3.006 11.167 -7.159 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.707 13.231 -7.391 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.748 12.978 -8.778 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.263 10.656 -9.555 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.640 9.257 -8.648 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.537 10.233 -9.647 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.541 13.772 -9.472 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.830 12.124 -10.078 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.226 12.381 -8.669 1.00 0.00 H new ATOM 533 N ASP A 36 0.846 8.213 -7.174 1.00 0.00 N ATOM 534 CA ASP A 36 1.110 6.839 -6.764 1.00 0.00 C ATOM 535 C ASP A 36 2.509 6.404 -7.189 1.00 0.00 C ATOM 536 O ASP A 36 2.951 6.658 -8.310 1.00 0.00 O ATOM 537 CB ASP A 36 0.065 5.896 -7.364 1.00 0.00 C ATOM 538 CG ASP A 36 0.341 4.442 -7.031 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.528 4.066 -6.949 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.633 3.681 -6.852 1.00 0.00 O ATOM 0 H ASP A 36 0.317 8.300 -8.042 1.00 0.00 H new ATOM 0 HA ASP A 36 1.049 6.792 -5.677 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.923 6.170 -6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.046 6.021 -8.447 1.00 0.00 H new