USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 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 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.402 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=-0.00085) USER MOD Single : A 28 ASN : amide:sc= -0.883 X(o=-0.88,f=-0.5) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.18 USER MOD Single : A 32 THR OG1 : rot 39:sc= 0.0504 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 3.440 -2.361 -3.710 1.00 0.00 N ATOM 67 CA LEU A 8 4.289 -1.205 -3.440 1.00 0.00 C ATOM 68 C LEU A 8 5.699 -1.643 -3.057 1.00 0.00 C ATOM 69 O LEU A 8 5.914 -2.732 -2.524 1.00 0.00 O ATOM 70 CB LEU A 8 3.685 -0.353 -2.323 1.00 0.00 C ATOM 71 CG LEU A 8 2.276 0.185 -2.576 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.610 0.572 -1.264 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.322 1.375 -3.524 1.00 0.00 C ATOM 0 HA LEU A 8 4.349 -0.608 -4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.667 -0.947 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.348 0.493 -2.140 1.00 0.00 H new ATOM 0 HG LEU A 8 1.684 -0.603 -3.042 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.608 0.953 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.544 -0.303 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.200 1.344 -0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.311 1.745 -3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.929 2.167 -3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.759 1.067 -4.474 1.00 0.00 H new ATOM 85 N PRO A 9 6.684 -0.775 -3.331 1.00 0.00 N ATOM 86 CA PRO A 9 8.090 -1.050 -3.020 1.00 0.00 C ATOM 87 C PRO A 9 8.365 -1.038 -1.520 1.00 0.00 C ATOM 88 O PRO A 9 7.472 -0.768 -0.719 1.00 0.00 O ATOM 89 CB PRO A 9 8.835 0.097 -3.709 1.00 0.00 C ATOM 90 CG PRO A 9 7.840 1.202 -3.789 1.00 0.00 C ATOM 91 CD PRO A 9 6.500 0.541 -3.965 1.00 0.00 C ATOM 0 HA PRO A 9 8.396 -2.040 -3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.714 0.397 -3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.182 -0.195 -4.700 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.859 1.811 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.060 1.866 -4.625 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.705 1.111 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.234 0.446 -5.018 1.00 0.00 H new ATOM 99 N GLU A 10 9.607 -1.333 -1.149 1.00 0.00 N ATOM 100 CA GLU A 10 9.998 -1.358 0.255 1.00 0.00 C ATOM 101 C GLU A 10 10.100 0.058 0.816 1.00 0.00 C ATOM 102 O GLU A 10 10.842 0.891 0.296 1.00 0.00 O ATOM 103 CB GLU A 10 11.335 -2.082 0.423 1.00 0.00 C ATOM 104 CG GLU A 10 11.601 -2.546 1.845 1.00 0.00 C ATOM 105 CD GLU A 10 12.519 -3.753 1.902 1.00 0.00 C ATOM 106 OE1 GLU A 10 13.713 -3.605 1.568 1.00 0.00 O ATOM 107 OE2 GLU A 10 12.043 -4.843 2.282 1.00 0.00 O ATOM 0 H GLU A 10 10.359 -1.558 -1.801 1.00 0.00 H new ATOM 0 HA GLU A 10 9.230 -1.896 0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.357 -2.945 -0.242 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.140 -1.418 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.046 -1.729 2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.654 -2.791 2.327 1.00 0.00 H new ATOM 114 N GLY A 11 9.349 0.323 1.880 1.00 0.00 N ATOM 115 CA GLY A 11 9.369 1.638 2.494 1.00 0.00 C ATOM 116 C GLY A 11 8.098 2.421 2.228 1.00 0.00 C ATOM 117 O GLY A 11 7.587 3.106 3.114 1.00 0.00 O ATOM 0 H GLY A 11 8.727 -0.350 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.508 1.531 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.224 2.199 2.116 1.00 0.00 H new ATOM 121 N TRP A 12 7.587 2.319 1.007 1.00 0.00 N ATOM 122 CA TRP A 12 6.369 3.026 0.627 1.00 0.00 C ATOM 123 C TRP A 12 5.151 2.416 1.312 1.00 0.00 C ATOM 124 O TRP A 12 4.985 1.197 1.332 1.00 0.00 O ATOM 125 CB TRP A 12 6.186 2.991 -0.891 1.00 0.00 C ATOM 126 CG TRP A 12 7.022 4.004 -1.614 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.343 3.894 -1.941 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.592 5.282 -2.096 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.761 5.027 -2.598 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.705 5.893 -2.706 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.375 5.968 -2.073 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.636 7.156 -3.285 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.308 7.223 -2.649 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.432 7.806 -3.249 1.00 0.00 C ATOM 0 H TRP A 12 7.996 1.754 0.263 1.00 0.00 H new ATOM 0 HA TRP A 12 6.464 4.063 0.950 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.437 1.995 -1.257 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.136 3.162 -1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.968 3.042 -1.717 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.704 5.195 -2.948 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.503 5.526 -1.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.502 7.608 -3.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.373 7.763 -2.636 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.347 8.787 -3.692 1.00 0.00 H new ATOM 145 N GLU A 13 4.301 3.272 1.871 1.00 0.00 N ATOM 146 CA GLU A 13 3.098 2.815 2.557 1.00 0.00 C ATOM 147 C GLU A 13 1.849 3.424 1.928 1.00 0.00 C ATOM 148 O GLU A 13 1.930 4.395 1.175 1.00 0.00 O ATOM 149 CB GLU A 13 3.163 3.177 4.042 1.00 0.00 C ATOM 150 CG GLU A 13 2.330 2.265 4.928 1.00 0.00 C ATOM 151 CD GLU A 13 2.582 0.795 4.652 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.680 0.308 4.992 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.682 0.133 4.095 1.00 0.00 O ATOM 0 H GLU A 13 4.423 4.285 1.862 1.00 0.00 H new ATOM 0 HA GLU A 13 3.043 1.731 2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.201 3.140 4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.824 4.205 4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.553 2.478 5.974 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.273 2.483 4.776 1.00 0.00 H new ATOM 160 N MET A 14 0.694 2.847 2.242 1.00 0.00 N ATOM 161 CA MET A 14 -0.574 3.333 1.709 1.00 0.00 C ATOM 162 C MET A 14 -1.564 3.615 2.833 1.00 0.00 C ATOM 163 O MET A 14 -1.643 2.865 3.807 1.00 0.00 O ATOM 164 CB MET A 14 -1.166 2.312 0.734 1.00 0.00 C ATOM 165 CG MET A 14 -2.029 2.937 -0.349 1.00 0.00 C ATOM 166 SD MET A 14 -2.229 1.862 -1.784 1.00 0.00 S ATOM 167 CE MET A 14 -3.906 1.283 -1.542 1.00 0.00 C ATOM 0 H MET A 14 0.610 2.042 2.863 1.00 0.00 H new ATOM 0 HA MET A 14 -0.383 4.265 1.176 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.354 1.757 0.265 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.764 1.592 1.293 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.010 3.172 0.064 1.00 0.00 H new ATOM 0 HG3 MET A 14 -1.582 3.880 -0.665 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.178 0.606 -2.352 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.975 0.757 -0.590 1.00 0.00 H new ATOM 0 HE3 MET A 14 -4.587 2.134 -1.537 1.00 0.00 H new ATOM 177 N ARG A 15 -2.320 4.700 2.692 1.00 0.00 N ATOM 178 CA ARG A 15 -3.305 5.081 3.697 1.00 0.00 C ATOM 179 C ARG A 15 -4.381 5.977 3.091 1.00 0.00 C ATOM 180 O ARG A 15 -4.294 6.370 1.928 1.00 0.00 O ATOM 181 CB ARG A 15 -2.624 5.800 4.863 1.00 0.00 C ATOM 182 CG ARG A 15 -1.533 4.979 5.531 1.00 0.00 C ATOM 183 CD ARG A 15 -0.982 5.682 6.763 1.00 0.00 C ATOM 184 NE ARG A 15 -0.299 4.756 7.661 1.00 0.00 N ATOM 185 CZ ARG A 15 -0.917 3.790 8.331 1.00 0.00 C ATOM 186 NH1 ARG A 15 -2.227 3.624 8.204 1.00 0.00 N ATOM 187 NH2 ARG A 15 -0.226 2.987 9.130 1.00 0.00 N ATOM 0 H ARG A 15 -2.269 5.330 1.892 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.779 4.172 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.194 6.734 4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.377 6.062 5.607 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.931 4.005 5.814 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.725 4.799 4.821 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.289 6.465 6.454 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.797 6.170 7.297 1.00 0.00 H new ATOM 0 HE ARG A 15 0.709 4.856 7.781 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.762 4.239 7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.699 2.881 8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.781 3.111 9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.702 2.246 9.644 1.00 0.00 H new ATOM 201 N PHE A 16 -5.396 6.295 3.888 1.00 0.00 N ATOM 202 CA PHE A 16 -6.491 7.143 3.430 1.00 0.00 C ATOM 203 C PHE A 16 -6.853 8.182 4.488 1.00 0.00 C ATOM 204 O PHE A 16 -7.005 7.858 5.667 1.00 0.00 O ATOM 205 CB PHE A 16 -7.717 6.293 3.093 1.00 0.00 C ATOM 206 CG PHE A 16 -7.454 5.254 2.040 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.670 4.146 2.321 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.991 5.385 0.770 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.427 3.190 1.354 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.752 4.432 -0.202 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.969 3.331 0.092 1.00 0.00 C ATOM 0 H PHE A 16 -5.483 5.978 4.854 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.162 7.664 2.531 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.068 5.800 4.000 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.521 6.947 2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.245 4.029 3.307 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.604 6.243 0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.813 2.332 1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.176 4.547 -1.189 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.782 2.583 -0.664 1.00 0.00 H new ATOM 221 N THR A 17 -6.990 9.432 4.059 1.00 0.00 N ATOM 222 CA THR A 17 -7.333 10.518 4.968 1.00 0.00 C ATOM 223 C THR A 17 -8.789 10.426 5.412 1.00 0.00 C ATOM 224 O THR A 17 -9.587 9.706 4.811 1.00 0.00 O ATOM 225 CB THR A 17 -7.095 11.894 4.316 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.701 12.923 5.105 1.00 0.00 O ATOM 227 CG2 THR A 17 -7.662 11.929 2.905 1.00 0.00 C ATOM 0 H THR A 17 -6.869 9.718 3.087 1.00 0.00 H new ATOM 0 HA THR A 17 -6.683 10.418 5.837 1.00 0.00 H new ATOM 0 HB THR A 17 -6.020 12.065 4.263 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.543 13.794 4.684 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.482 12.910 2.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.176 11.165 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.735 11.738 2.939 1.00 0.00 H new ATOM 235 N VAL A 18 -9.129 11.159 6.468 1.00 0.00 N ATOM 236 CA VAL A 18 -10.490 11.160 6.991 1.00 0.00 C ATOM 237 C VAL A 18 -11.511 11.282 5.866 1.00 0.00 C ATOM 238 O VAL A 18 -12.669 10.893 6.020 1.00 0.00 O ATOM 239 CB VAL A 18 -10.705 12.311 7.993 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.679 13.653 7.277 1.00 0.00 C ATOM 241 CG2 VAL A 18 -12.014 12.123 8.745 1.00 0.00 C ATOM 0 H VAL A 18 -8.481 11.759 6.978 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.633 10.209 7.505 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.891 12.297 8.718 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.832 14.454 8.000 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.714 13.786 6.788 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.472 13.682 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.151 12.944 9.449 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.842 12.111 8.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.988 11.179 9.290 1.00 0.00 H new ATOM 251 N ASP A 19 -11.075 11.824 4.735 1.00 0.00 N ATOM 252 CA ASP A 19 -11.950 11.996 3.582 1.00 0.00 C ATOM 253 C ASP A 19 -12.088 10.691 2.803 1.00 0.00 C ATOM 254 O ASP A 19 -13.153 10.384 2.268 1.00 0.00 O ATOM 255 CB ASP A 19 -11.413 13.097 2.665 1.00 0.00 C ATOM 256 CG ASP A 19 -12.517 13.818 1.917 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.589 14.045 2.515 1.00 0.00 O ATOM 258 OD2 ASP A 19 -12.308 14.155 0.733 1.00 0.00 O ATOM 0 H ASP A 19 -10.120 12.152 4.592 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.935 12.286 3.947 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.850 13.817 3.258 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.717 12.661 1.948 1.00 0.00 H new ATOM 263 N GLY A 20 -11.002 9.926 2.744 1.00 0.00 N ATOM 264 CA GLY A 20 -11.021 8.664 2.028 1.00 0.00 C ATOM 265 C GLY A 20 -10.231 8.718 0.736 1.00 0.00 C ATOM 266 O GLY A 20 -10.605 8.088 -0.254 1.00 0.00 O ATOM 0 H GLY A 20 -10.109 10.158 3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.613 7.881 2.667 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.053 8.390 1.808 1.00 0.00 H new ATOM 270 N ILE A 21 -9.138 9.473 0.745 1.00 0.00 N ATOM 271 CA ILE A 21 -8.294 9.606 -0.436 1.00 0.00 C ATOM 272 C ILE A 21 -7.060 8.715 -0.334 1.00 0.00 C ATOM 273 O ILE A 21 -6.313 8.757 0.643 1.00 0.00 O ATOM 274 CB ILE A 21 -7.843 11.065 -0.644 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.049 12.005 -0.604 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.098 11.206 -1.963 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.971 11.857 -1.795 1.00 0.00 C ATOM 0 H ILE A 21 -8.816 10.001 1.556 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.895 9.294 -1.290 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.166 11.339 0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.615 11.818 0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.695 13.035 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.786 12.242 -2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.220 10.561 -1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.754 10.917 -2.784 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.804 12.554 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.420 12.073 -2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.354 10.837 -1.834 1.00 0.00 H new ATOM 289 N PRO A 22 -6.841 7.889 -1.368 1.00 0.00 N ATOM 290 CA PRO A 22 -5.698 6.974 -1.420 1.00 0.00 C ATOM 291 C PRO A 22 -4.374 7.709 -1.599 1.00 0.00 C ATOM 292 O PRO A 22 -4.012 8.095 -2.711 1.00 0.00 O ATOM 293 CB PRO A 22 -5.996 6.104 -2.644 1.00 0.00 C ATOM 294 CG PRO A 22 -6.870 6.948 -3.506 1.00 0.00 C ATOM 295 CD PRO A 22 -7.691 7.787 -2.565 1.00 0.00 C ATOM 0 HA PRO A 22 -5.586 6.409 -0.495 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.079 5.824 -3.163 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.496 5.178 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.275 7.575 -4.170 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.509 6.331 -4.138 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.909 8.768 -2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.648 7.317 -2.339 1.00 0.00 H new ATOM 303 N TYR A 23 -3.654 7.898 -0.498 1.00 0.00 N ATOM 304 CA TYR A 23 -2.370 8.588 -0.534 1.00 0.00 C ATOM 305 C TYR A 23 -1.257 7.697 0.008 1.00 0.00 C ATOM 306 O TYR A 23 -1.468 6.915 0.935 1.00 0.00 O ATOM 307 CB TYR A 23 -2.442 9.883 0.276 1.00 0.00 C ATOM 308 CG TYR A 23 -2.510 9.661 1.770 1.00 0.00 C ATOM 309 CD1 TYR A 23 -1.352 9.582 2.534 1.00 0.00 C ATOM 310 CD2 TYR A 23 -3.732 9.527 2.418 1.00 0.00 C ATOM 311 CE1 TYR A 23 -1.410 9.377 3.899 1.00 0.00 C ATOM 312 CE2 TYR A 23 -3.799 9.323 3.782 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.635 9.250 4.519 1.00 0.00 C ATOM 314 OH TYR A 23 -2.698 9.046 5.878 1.00 0.00 O ATOM 0 H TYR A 23 -3.938 7.583 0.430 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.144 8.828 -1.573 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.568 10.493 0.047 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.318 10.450 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.390 9.683 2.053 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.645 9.583 1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.500 9.317 4.478 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.757 9.221 4.269 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.635 8.979 6.156 1.00 0.00 H new ATOM 324 N PHE A 24 -0.071 7.822 -0.577 1.00 0.00 N ATOM 325 CA PHE A 24 1.077 7.028 -0.155 1.00 0.00 C ATOM 326 C PHE A 24 2.013 7.851 0.726 1.00 0.00 C ATOM 327 O PHE A 24 2.172 9.055 0.526 1.00 0.00 O ATOM 328 CB PHE A 24 1.838 6.503 -1.374 1.00 0.00 C ATOM 329 CG PHE A 24 0.949 5.875 -2.410 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.389 6.641 -3.418 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.674 4.517 -2.374 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.430 6.066 -4.372 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.143 3.936 -3.326 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.695 4.712 -4.326 1.00 0.00 C ATOM 0 H PHE A 24 0.121 8.466 -1.345 1.00 0.00 H new ATOM 0 HA PHE A 24 0.708 6.183 0.426 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.390 7.325 -1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.574 5.769 -1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.594 7.700 -3.460 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.103 3.906 -1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.862 6.675 -5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.349 2.877 -3.288 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.333 4.260 -5.071 1.00 0.00 H new ATOM 344 N VAL A 25 2.630 7.191 1.702 1.00 0.00 N ATOM 345 CA VAL A 25 3.550 7.861 2.613 1.00 0.00 C ATOM 346 C VAL A 25 4.953 7.275 2.506 1.00 0.00 C ATOM 347 O VAL A 25 5.134 6.059 2.553 1.00 0.00 O ATOM 348 CB VAL A 25 3.072 7.752 4.073 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.055 8.437 5.010 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.679 8.347 4.222 1.00 0.00 C ATOM 0 H VAL A 25 2.509 6.194 1.881 1.00 0.00 H new ATOM 0 HA VAL A 25 3.574 8.911 2.323 1.00 0.00 H new ATOM 0 HB VAL A 25 3.024 6.697 4.344 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.700 8.349 6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.032 7.963 4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.138 9.491 4.743 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.356 8.262 5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.699 9.398 3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.982 7.808 3.580 1.00 0.00 H new ATOM 360 N ASP A 26 5.943 8.149 2.361 1.00 0.00 N ATOM 361 CA ASP A 26 7.333 7.719 2.247 1.00 0.00 C ATOM 362 C ASP A 26 8.044 7.819 3.593 1.00 0.00 C ATOM 363 O ASP A 26 7.920 8.819 4.300 1.00 0.00 O ATOM 364 CB ASP A 26 8.067 8.564 1.205 1.00 0.00 C ATOM 365 CG ASP A 26 9.248 7.834 0.596 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.928 7.088 1.331 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.492 8.010 -0.616 1.00 0.00 O ATOM 0 H ASP A 26 5.809 9.159 2.320 1.00 0.00 H new ATOM 0 HA ASP A 26 7.340 6.677 1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.371 8.846 0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.414 9.487 1.669 1.00 0.00 H new ATOM 372 N HIS A 27 8.788 6.775 3.941 1.00 0.00 N ATOM 373 CA HIS A 27 9.519 6.743 5.204 1.00 0.00 C ATOM 374 C HIS A 27 10.974 7.151 4.999 1.00 0.00 C ATOM 375 O HIS A 27 11.541 7.890 5.802 1.00 0.00 O ATOM 376 CB HIS A 27 9.450 5.347 5.823 1.00 0.00 C ATOM 377 CG HIS A 27 8.228 5.123 6.660 1.00 0.00 C ATOM 378 ND1 HIS A 27 8.052 5.697 7.902 1.00 0.00 N ATOM 379 CD2 HIS A 27 7.118 4.384 6.428 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.887 5.318 8.398 1.00 0.00 C ATOM 381 NE2 HIS A 27 6.300 4.523 7.522 1.00 0.00 N ATOM 0 H HIS A 27 8.901 5.940 3.367 1.00 0.00 H new ATOM 0 HA HIS A 27 9.052 7.456 5.884 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.476 4.604 5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.336 5.187 6.438 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.914 3.795 5.546 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.484 5.609 9.357 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.387 4.083 7.639 1.00 0.00 H new ATOM 389 N ASN A 28 11.574 6.661 3.918 1.00 0.00 N ATOM 390 CA ASN A 28 12.965 6.974 3.608 1.00 0.00 C ATOM 391 C ASN A 28 13.190 8.481 3.578 1.00 0.00 C ATOM 392 O ASN A 28 14.110 8.994 4.217 1.00 0.00 O ATOM 393 CB ASN A 28 13.359 6.361 2.262 1.00 0.00 C ATOM 394 CG ASN A 28 12.608 5.077 1.969 1.00 0.00 C ATOM 395 OD1 ASN A 28 12.117 4.871 0.859 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.516 4.204 2.967 1.00 0.00 N ATOM 0 H ASN A 28 11.119 6.046 3.243 1.00 0.00 H new ATOM 0 HA ASN A 28 13.591 6.547 4.392 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.165 7.081 1.467 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.431 6.161 2.257 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.023 3.322 2.829 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.938 4.416 3.871 1.00 0.00 H new ATOM 403 N ARG A 29 12.344 9.187 2.834 1.00 0.00 N ATOM 404 CA ARG A 29 12.452 10.636 2.721 1.00 0.00 C ATOM 405 C ARG A 29 11.523 11.329 3.714 1.00 0.00 C ATOM 406 O ARG A 29 11.675 12.518 3.995 1.00 0.00 O ATOM 407 CB ARG A 29 12.118 11.084 1.297 1.00 0.00 C ATOM 408 CG ARG A 29 13.323 11.116 0.371 1.00 0.00 C ATOM 409 CD ARG A 29 14.314 12.193 0.784 1.00 0.00 C ATOM 410 NE ARG A 29 15.058 12.719 -0.358 1.00 0.00 N ATOM 411 CZ ARG A 29 16.147 12.141 -0.855 1.00 0.00 C ATOM 412 NH1 ARG A 29 16.616 11.025 -0.313 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.768 12.680 -1.896 1.00 0.00 N ATOM 0 H ARG A 29 11.576 8.778 2.301 1.00 0.00 H new ATOM 0 HA ARG A 29 13.479 10.918 2.952 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.368 10.412 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.671 12.078 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.816 10.144 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.993 11.297 -0.652 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.781 13.007 1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.012 11.783 1.514 1.00 0.00 H new ATOM 0 HE ARG A 29 14.724 13.576 -0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.141 10.608 0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.452 10.584 -0.697 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.410 13.538 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.604 12.236 -2.277 1.00 0.00 H new ATOM 427 N ARG A 30 10.562 10.577 4.241 1.00 0.00 N ATOM 428 CA ARG A 30 9.608 11.119 5.201 1.00 0.00 C ATOM 429 C ARG A 30 8.742 12.198 4.557 1.00 0.00 C ATOM 430 O ARG A 30 8.452 13.226 5.170 1.00 0.00 O ATOM 431 CB ARG A 30 10.343 11.697 6.412 1.00 0.00 C ATOM 432 CG ARG A 30 11.345 10.736 7.031 1.00 0.00 C ATOM 433 CD ARG A 30 12.663 10.740 6.272 1.00 0.00 C ATOM 434 NE ARG A 30 13.793 10.408 7.136 1.00 0.00 N ATOM 435 CZ ARG A 30 14.328 11.258 8.005 1.00 0.00 C ATOM 436 NH1 ARG A 30 13.838 12.484 8.127 1.00 0.00 N ATOM 437 NH2 ARG A 30 15.356 10.882 8.755 1.00 0.00 N ATOM 0 H ARG A 30 10.424 9.591 4.019 1.00 0.00 H new ATOM 0 HA ARG A 30 8.961 10.306 5.530 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.863 12.607 6.111 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.612 11.983 7.168 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.522 11.013 8.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.929 9.728 7.035 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.611 10.024 5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.823 11.723 5.828 1.00 0.00 H new ATOM 0 HE ARG A 30 14.193 9.472 7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.048 12.777 7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.251 13.134 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.736 9.940 8.664 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.766 11.535 9.422 1.00 0.00 H new ATOM 451 N THR A 31 8.331 11.956 3.317 1.00 0.00 N ATOM 452 CA THR A 31 7.500 12.906 2.588 1.00 0.00 C ATOM 453 C THR A 31 6.180 12.272 2.164 1.00 0.00 C ATOM 454 O THR A 31 6.060 11.047 2.103 1.00 0.00 O ATOM 455 CB THR A 31 8.223 13.443 1.339 1.00 0.00 C ATOM 456 OG1 THR A 31 7.370 14.350 0.631 1.00 0.00 O ATOM 457 CG2 THR A 31 8.634 12.303 0.419 1.00 0.00 C ATOM 0 H THR A 31 8.560 11.110 2.796 1.00 0.00 H new ATOM 0 HA THR A 31 7.300 13.735 3.267 1.00 0.00 H new ATOM 0 HB THR A 31 9.121 13.968 1.664 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.838 14.688 -0.161 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.143 12.707 -0.456 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.306 11.630 0.951 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.748 11.754 0.102 1.00 0.00 H new ATOM 465 N THR A 32 5.192 13.111 1.870 1.00 0.00 N ATOM 466 CA THR A 32 3.881 12.630 1.452 1.00 0.00 C ATOM 467 C THR A 32 3.532 13.132 0.056 1.00 0.00 C ATOM 468 O THR A 32 3.537 14.336 -0.203 1.00 0.00 O ATOM 469 CB THR A 32 2.781 13.073 2.435 1.00 0.00 C ATOM 470 OG1 THR A 32 2.925 14.466 2.736 1.00 0.00 O ATOM 471 CG2 THR A 32 2.845 12.262 3.720 1.00 0.00 C ATOM 0 H THR A 32 5.275 14.127 1.914 1.00 0.00 H new ATOM 0 HA THR A 32 3.931 11.541 1.442 1.00 0.00 H new ATOM 0 HB THR A 32 1.813 12.902 1.964 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.190 14.950 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.059 12.593 4.399 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.706 11.206 3.491 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.816 12.406 4.193 1.00 0.00 H new ATOM 479 N THR A 33 3.226 12.201 -0.843 1.00 0.00 N ATOM 480 CA THR A 33 2.874 12.549 -2.214 1.00 0.00 C ATOM 481 C THR A 33 1.654 11.766 -2.684 1.00 0.00 C ATOM 482 O THR A 33 1.593 10.545 -2.537 1.00 0.00 O ATOM 483 CB THR A 33 4.044 12.283 -3.180 1.00 0.00 C ATOM 484 OG1 THR A 33 3.730 12.787 -4.481 1.00 0.00 O ATOM 485 CG2 THR A 33 4.345 10.794 -3.267 1.00 0.00 C ATOM 0 H THR A 33 3.215 11.200 -0.646 1.00 0.00 H new ATOM 0 HA THR A 33 2.643 13.614 -2.220 1.00 0.00 H new ATOM 0 HB THR A 33 4.926 12.795 -2.796 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.480 12.615 -5.088 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.175 10.630 -3.955 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.613 10.419 -2.279 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.463 10.265 -3.629 1.00 0.00 H new ATOM 493 N TYR A 34 0.683 12.475 -3.250 1.00 0.00 N ATOM 494 CA TYR A 34 -0.537 11.847 -3.741 1.00 0.00 C ATOM 495 C TYR A 34 -0.230 10.866 -4.868 1.00 0.00 C ATOM 496 O TYR A 34 -0.845 9.803 -4.966 1.00 0.00 O ATOM 497 CB TYR A 34 -1.522 12.910 -4.228 1.00 0.00 C ATOM 498 CG TYR A 34 -2.107 13.751 -3.116 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.101 13.247 -2.287 1.00 0.00 C ATOM 500 CD2 TYR A 34 -1.664 15.048 -2.893 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.639 14.011 -1.270 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.195 15.820 -1.878 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.183 15.297 -1.069 1.00 0.00 C ATOM 504 OH TYR A 34 -3.714 16.061 -0.056 1.00 0.00 O ATOM 0 H TYR A 34 0.718 13.486 -3.380 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.988 11.294 -2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.016 13.564 -4.938 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.333 12.421 -4.767 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.460 12.240 -2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.891 15.460 -3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.412 13.604 -0.636 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -1.839 16.827 -1.719 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.283 16.941 -0.049 1.00 0.00 H new ATOM 514 N ILE A 35 0.727 11.229 -5.715 1.00 0.00 N ATOM 515 CA ILE A 35 1.119 10.382 -6.834 1.00 0.00 C ATOM 516 C ILE A 35 1.634 9.031 -6.348 1.00 0.00 C ATOM 517 O ILE A 35 2.414 8.959 -5.398 1.00 0.00 O ATOM 518 CB ILE A 35 2.205 11.053 -7.695 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.587 12.135 -8.583 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.926 10.014 -8.541 1.00 0.00 C ATOM 521 CD1 ILE A 35 2.527 13.282 -8.881 1.00 0.00 C ATOM 0 H ILE A 35 1.245 12.105 -5.647 1.00 0.00 H new ATOM 0 HA ILE A 35 0.227 10.231 -7.442 1.00 0.00 H new ATOM 0 HB ILE A 35 2.932 11.524 -7.034 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.268 11.684 -9.523 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.693 12.526 -8.097 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.691 10.503 -9.144 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.394 9.276 -7.890 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.210 9.517 -9.196 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.022 14.011 -9.515 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.827 13.759 -7.948 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.411 12.904 -9.395 1.00 0.00 H new ATOM 533 N ASP A 36 1.193 7.965 -7.005 1.00 0.00 N ATOM 534 CA ASP A 36 1.610 6.615 -6.642 1.00 0.00 C ATOM 535 C ASP A 36 3.050 6.358 -7.075 1.00 0.00 C ATOM 536 O ASP A 36 3.486 6.778 -8.148 1.00 0.00 O ATOM 537 CB ASP A 36 0.680 5.582 -7.277 1.00 0.00 C ATOM 538 CG ASP A 36 1.387 4.276 -7.581 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.489 3.431 -6.667 1.00 0.00 O ATOM 540 OD2 ASP A 36 1.839 4.098 -8.731 1.00 0.00 O ATOM 0 H ASP A 36 0.546 8.009 -7.793 1.00 0.00 H new ATOM 0 HA ASP A 36 1.553 6.522 -5.557 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.158 5.391 -6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.264 5.990 -8.198 1.00 0.00 H new