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 -153:sc=-0.000286 (180deg=-0.133) 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= 0.547 K(o=0.55,f=-1.8!) USER MOD Single : A 28 ASN : amide:sc= -0.877 K(o=-0.88,f=-0.0087) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0416 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.766 -2.440 -3.441 1.00 0.00 N ATOM 67 CA LEU A 8 4.496 -1.184 -3.309 1.00 0.00 C ATOM 68 C LEU A 8 5.968 -1.439 -3.000 1.00 0.00 C ATOM 69 O LEU A 8 6.342 -2.475 -2.449 1.00 0.00 O ATOM 70 CB LEU A 8 3.872 -0.323 -2.208 1.00 0.00 C ATOM 71 CG LEU A 8 2.539 0.341 -2.549 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.770 0.678 -1.280 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.766 1.592 -3.386 1.00 0.00 C ATOM 0 HA LEU A 8 4.431 -0.652 -4.258 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.729 -0.946 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.584 0.456 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 8 1.944 -0.361 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.823 1.150 -1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.576 -0.236 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.359 1.361 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.806 2.052 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.380 2.298 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.275 1.323 -4.312 1.00 0.00 H new ATOM 85 N PRO A 9 6.824 -0.471 -3.359 1.00 0.00 N ATOM 86 CA PRO A 9 8.269 -0.565 -3.127 1.00 0.00 C ATOM 87 C PRO A 9 8.626 -0.468 -1.648 1.00 0.00 C ATOM 88 O PRO A 9 7.748 -0.343 -0.795 1.00 0.00 O ATOM 89 CB PRO A 9 8.830 0.634 -3.894 1.00 0.00 C ATOM 90 CG PRO A 9 7.706 1.611 -3.945 1.00 0.00 C ATOM 91 CD PRO A 9 6.448 0.791 -4.019 1.00 0.00 C ATOM 0 HA PRO A 9 8.673 -1.523 -3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.699 1.056 -3.389 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.152 0.348 -4.895 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.704 2.250 -3.062 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.797 2.266 -4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.619 1.280 -3.508 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.135 0.627 -5.050 1.00 0.00 H new ATOM 99 N GLU A 10 9.921 -0.527 -1.352 1.00 0.00 N ATOM 100 CA GLU A 10 10.393 -0.445 0.026 1.00 0.00 C ATOM 101 C GLU A 10 10.335 0.992 0.536 1.00 0.00 C ATOM 102 O GLU A 10 10.773 1.921 -0.140 1.00 0.00 O ATOM 103 CB GLU A 10 11.823 -0.977 0.130 1.00 0.00 C ATOM 104 CG GLU A 10 12.404 -0.891 1.531 1.00 0.00 C ATOM 105 CD GLU A 10 11.602 -1.685 2.544 1.00 0.00 C ATOM 106 OE1 GLU A 10 11.866 -2.898 2.688 1.00 0.00 O ATOM 107 OE2 GLU A 10 10.712 -1.096 3.192 1.00 0.00 O ATOM 0 H GLU A 10 10.661 -0.631 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 10 9.738 -1.059 0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.840 -2.016 -0.198 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.461 -0.417 -0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.430 -1.257 1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.442 0.153 1.841 1.00 0.00 H new ATOM 114 N GLY A 11 9.788 1.166 1.735 1.00 0.00 N ATOM 115 CA GLY A 11 9.681 2.491 2.317 1.00 0.00 C ATOM 116 C GLY A 11 8.320 3.117 2.087 1.00 0.00 C ATOM 117 O GLY A 11 7.773 3.773 2.974 1.00 0.00 O ATOM 0 H GLY A 11 9.417 0.413 2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.873 2.431 3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.450 3.135 1.891 1.00 0.00 H new ATOM 121 N TRP A 12 7.773 2.917 0.893 1.00 0.00 N ATOM 122 CA TRP A 12 6.468 3.469 0.548 1.00 0.00 C ATOM 123 C TRP A 12 5.358 2.767 1.324 1.00 0.00 C ATOM 124 O TRP A 12 5.378 1.547 1.485 1.00 0.00 O ATOM 125 CB TRP A 12 6.217 3.339 -0.955 1.00 0.00 C ATOM 126 CG TRP A 12 6.910 4.392 -1.765 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.197 4.361 -2.221 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.353 5.632 -2.215 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.474 5.507 -2.926 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.359 6.303 -2.938 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.102 6.241 -2.079 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.151 7.550 -3.520 1.00 0.00 C ATOM 133 CZ3 TRP A 12 4.897 7.479 -2.658 1.00 0.00 C ATOM 134 CH2 TRP A 12 5.917 8.122 -3.372 1.00 0.00 C ATOM 0 H TRP A 12 8.213 2.377 0.148 1.00 0.00 H new ATOM 0 HA TRP A 12 6.464 4.525 0.819 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.550 2.356 -1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.145 3.393 -1.143 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.895 3.554 -2.052 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.366 5.729 -3.369 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.310 5.753 -1.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.936 8.049 -4.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.935 7.959 -2.559 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.725 9.088 -3.814 1.00 0.00 H new ATOM 145 N GLU A 13 4.392 3.546 1.801 1.00 0.00 N ATOM 146 CA GLU A 13 3.275 2.997 2.561 1.00 0.00 C ATOM 147 C GLU A 13 1.945 3.527 2.032 1.00 0.00 C ATOM 148 O GLU A 13 1.866 4.650 1.535 1.00 0.00 O ATOM 149 CB GLU A 13 3.420 3.340 4.045 1.00 0.00 C ATOM 150 CG GLU A 13 2.160 3.084 4.855 1.00 0.00 C ATOM 151 CD GLU A 13 2.457 2.720 6.296 1.00 0.00 C ATOM 152 OE1 GLU A 13 2.668 1.521 6.574 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.480 3.635 7.147 1.00 0.00 O ATOM 0 H GLU A 13 4.360 4.558 1.675 1.00 0.00 H new ATOM 0 HA GLU A 13 3.287 1.913 2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.238 2.755 4.466 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.697 4.390 4.141 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.530 3.973 4.831 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.591 2.278 4.390 1.00 0.00 H new ATOM 160 N MET A 14 0.903 2.710 2.143 1.00 0.00 N ATOM 161 CA MET A 14 -0.424 3.096 1.677 1.00 0.00 C ATOM 162 C MET A 14 -1.306 3.528 2.844 1.00 0.00 C ATOM 163 O MET A 14 -1.318 2.888 3.896 1.00 0.00 O ATOM 164 CB MET A 14 -1.082 1.936 0.928 1.00 0.00 C ATOM 165 CG MET A 14 -2.396 2.311 0.261 1.00 0.00 C ATOM 166 SD MET A 14 -2.949 1.074 -0.928 1.00 0.00 S ATOM 167 CE MET A 14 -3.558 2.121 -2.248 1.00 0.00 C ATOM 0 H MET A 14 0.952 1.777 2.551 1.00 0.00 H new ATOM 0 HA MET A 14 -0.311 3.941 0.998 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.392 1.566 0.170 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.259 1.117 1.626 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.162 2.443 1.025 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.282 3.270 -0.245 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.331 1.592 -2.805 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.977 3.034 -1.825 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.737 2.375 -2.919 1.00 0.00 H new ATOM 177 N ARG A 15 -2.041 4.619 2.653 1.00 0.00 N ATOM 178 CA ARG A 15 -2.924 5.137 3.692 1.00 0.00 C ATOM 179 C ARG A 15 -4.007 6.027 3.088 1.00 0.00 C ATOM 180 O ARG A 15 -3.934 6.407 1.920 1.00 0.00 O ATOM 181 CB ARG A 15 -2.120 5.924 4.728 1.00 0.00 C ATOM 182 CG ARG A 15 -1.092 5.085 5.467 1.00 0.00 C ATOM 183 CD ARG A 15 -0.651 5.755 6.760 1.00 0.00 C ATOM 184 NE ARG A 15 -1.559 5.461 7.866 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.281 5.732 9.136 1.00 0.00 C ATOM 186 NH1 ARG A 15 -0.128 6.301 9.459 1.00 0.00 N ATOM 187 NH2 ARG A 15 -2.159 5.436 10.086 1.00 0.00 N ATOM 0 H ARG A 15 -2.043 5.161 1.789 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.404 4.291 4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.612 6.750 4.230 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.807 6.362 5.452 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.513 4.104 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.225 4.922 4.826 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.354 5.420 7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.599 6.833 6.610 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.455 5.024 7.651 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.548 6.532 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.083 6.508 10.435 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.048 5.000 9.841 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.945 5.644 11.061 1.00 0.00 H new ATOM 201 N PHE A 16 -5.011 6.355 3.894 1.00 0.00 N ATOM 202 CA PHE A 16 -6.111 7.198 3.440 1.00 0.00 C ATOM 203 C PHE A 16 -6.500 8.210 4.514 1.00 0.00 C ATOM 204 O PHE A 16 -6.613 7.870 5.693 1.00 0.00 O ATOM 205 CB PHE A 16 -7.323 6.339 3.072 1.00 0.00 C ATOM 206 CG PHE A 16 -7.020 5.287 2.043 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.496 4.061 2.421 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.260 5.523 0.699 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.216 3.091 1.476 1.00 0.00 C ATOM 210 CE2 PHE A 16 -6.982 4.557 -0.249 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.461 3.339 0.140 1.00 0.00 C ATOM 0 H PHE A 16 -5.086 6.050 4.864 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.777 7.741 2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.704 5.857 3.972 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.116 6.985 2.697 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.304 3.861 3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -7.669 6.473 0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.806 2.140 1.783 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.172 4.755 -1.294 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.246 2.582 -0.599 1.00 0.00 H new ATOM 221 N THR A 17 -6.702 9.457 4.099 1.00 0.00 N ATOM 222 CA THR A 17 -7.076 10.519 5.025 1.00 0.00 C ATOM 223 C THR A 17 -8.486 10.308 5.564 1.00 0.00 C ATOM 224 O THR A 17 -9.261 9.524 5.015 1.00 0.00 O ATOM 225 CB THR A 17 -6.997 11.903 4.352 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.094 12.071 3.447 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.684 12.066 3.602 1.00 0.00 C ATOM 0 H THR A 17 -6.613 9.756 3.128 1.00 0.00 H new ATOM 0 HA THR A 17 -6.366 10.483 5.851 1.00 0.00 H new ATOM 0 HB THR A 17 -7.049 12.664 5.130 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.038 12.954 3.025 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.651 13.051 3.135 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.852 11.967 4.299 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.606 11.297 2.833 1.00 0.00 H new ATOM 235 N VAL A 18 -8.814 11.014 6.641 1.00 0.00 N ATOM 236 CA VAL A 18 -10.133 10.905 7.254 1.00 0.00 C ATOM 237 C VAL A 18 -11.226 10.814 6.194 1.00 0.00 C ATOM 238 O VAL A 18 -12.163 10.025 6.320 1.00 0.00 O ATOM 239 CB VAL A 18 -10.425 12.103 8.175 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.284 13.411 7.411 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.812 11.981 8.786 1.00 0.00 C ATOM 0 H VAL A 18 -8.185 11.668 7.107 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.131 9.992 7.849 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.695 12.102 8.985 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.494 14.247 8.078 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.268 13.500 7.027 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.989 13.425 6.580 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.001 12.837 9.434 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.558 11.956 7.992 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.873 11.063 9.371 1.00 0.00 H new ATOM 251 N ASP A 19 -11.099 11.626 5.151 1.00 0.00 N ATOM 252 CA ASP A 19 -12.074 11.638 4.068 1.00 0.00 C ATOM 253 C ASP A 19 -11.998 10.349 3.254 1.00 0.00 C ATOM 254 O ASP A 19 -13.012 9.852 2.764 1.00 0.00 O ATOM 255 CB ASP A 19 -11.842 12.844 3.156 1.00 0.00 C ATOM 256 CG ASP A 19 -11.864 14.156 3.916 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.963 14.723 4.088 1.00 0.00 O ATOM 258 OD2 ASP A 19 -10.782 14.616 4.337 1.00 0.00 O ATOM 0 H ASP A 19 -10.330 12.285 5.033 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.068 11.711 4.509 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.882 12.735 2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.609 12.863 2.381 1.00 0.00 H new ATOM 263 N GLY A 20 -10.789 9.813 3.115 1.00 0.00 N ATOM 264 CA GLY A 20 -10.604 8.588 2.360 1.00 0.00 C ATOM 265 C GLY A 20 -9.981 8.834 1.000 1.00 0.00 C ATOM 266 O GLY A 20 -10.540 8.444 -0.026 1.00 0.00 O ATOM 0 H GLY A 20 -9.935 10.205 3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.971 7.907 2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.568 8.095 2.231 1.00 0.00 H new ATOM 270 N ILE A 21 -8.821 9.483 0.990 1.00 0.00 N ATOM 271 CA ILE A 21 -8.122 9.780 -0.254 1.00 0.00 C ATOM 272 C ILE A 21 -6.918 8.865 -0.440 1.00 0.00 C ATOM 273 O ILE A 21 -6.167 8.587 0.496 1.00 0.00 O ATOM 274 CB ILE A 21 -7.652 11.246 -0.299 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.848 12.192 -0.170 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.891 11.518 -1.587 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.764 12.176 -1.373 1.00 0.00 C ATOM 0 H ILE A 21 -8.346 9.813 1.830 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.832 9.610 -1.063 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.981 11.423 0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.421 11.921 0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.483 13.207 -0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.565 12.558 -1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.021 10.864 -1.640 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.541 11.327 -2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.589 12.870 -1.211 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.206 12.476 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.159 11.170 -1.516 1.00 0.00 H new ATOM 289 N PRO A 22 -6.724 8.386 -1.678 1.00 0.00 N ATOM 290 CA PRO A 22 -5.609 7.496 -2.018 1.00 0.00 C ATOM 291 C PRO A 22 -4.264 8.213 -1.979 1.00 0.00 C ATOM 292 O PRO A 22 -3.892 8.906 -2.926 1.00 0.00 O ATOM 293 CB PRO A 22 -5.935 7.046 -3.443 1.00 0.00 C ATOM 294 CG PRO A 22 -6.785 8.137 -3.999 1.00 0.00 C ATOM 295 CD PRO A 22 -7.579 8.675 -2.842 1.00 0.00 C ATOM 0 HA PRO A 22 -5.513 6.673 -1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.028 6.911 -4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.463 6.092 -3.446 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.172 8.918 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.443 7.759 -4.781 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.768 9.743 -2.946 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.550 8.186 -2.759 1.00 0.00 H new ATOM 303 N TYR A 23 -3.538 8.040 -0.880 1.00 0.00 N ATOM 304 CA TYR A 23 -2.234 8.672 -0.718 1.00 0.00 C ATOM 305 C TYR A 23 -1.245 7.718 -0.056 1.00 0.00 C ATOM 306 O TYR A 23 -1.634 6.826 0.699 1.00 0.00 O ATOM 307 CB TYR A 23 -2.364 9.949 0.114 1.00 0.00 C ATOM 308 CG TYR A 23 -2.298 9.709 1.606 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.397 9.215 2.299 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.138 9.976 2.322 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.342 8.995 3.661 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.074 9.759 3.685 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.179 9.268 4.350 1.00 0.00 C ATOM 314 OH TYR A 23 -2.119 9.049 5.707 1.00 0.00 O ATOM 0 H TYR A 23 -3.830 7.467 -0.088 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.856 8.928 -1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.570 10.640 -0.170 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.310 10.434 -0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.309 9.000 1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.271 10.360 1.804 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.205 8.611 4.184 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.164 9.972 4.227 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.229 9.291 6.038 1.00 0.00 H new ATOM 324 N PHE A 24 0.038 7.913 -0.343 1.00 0.00 N ATOM 325 CA PHE A 24 1.085 7.071 0.223 1.00 0.00 C ATOM 326 C PHE A 24 2.023 7.889 1.105 1.00 0.00 C ATOM 327 O PHE A 24 2.169 9.098 0.923 1.00 0.00 O ATOM 328 CB PHE A 24 1.880 6.390 -0.892 1.00 0.00 C ATOM 329 CG PHE A 24 1.023 5.617 -1.854 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.381 6.259 -2.901 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.858 4.248 -1.710 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.409 5.550 -3.786 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.069 3.535 -2.593 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.565 4.186 -3.632 1.00 0.00 C ATOM 0 H PHE A 24 0.377 8.647 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 24 0.609 6.308 0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.439 7.147 -1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.611 5.715 -0.446 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.499 7.325 -3.027 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.351 3.733 -0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.904 6.062 -4.598 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.051 2.469 -2.470 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.182 3.630 -4.323 1.00 0.00 H new ATOM 344 N VAL A 25 2.659 7.221 2.063 1.00 0.00 N ATOM 345 CA VAL A 25 3.584 7.885 2.973 1.00 0.00 C ATOM 346 C VAL A 25 4.980 7.278 2.878 1.00 0.00 C ATOM 347 O VAL A 25 5.144 6.060 2.946 1.00 0.00 O ATOM 348 CB VAL A 25 3.097 7.796 4.431 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.078 8.488 5.366 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.706 8.399 4.565 1.00 0.00 C ATOM 0 H VAL A 25 2.550 6.220 2.228 1.00 0.00 H new ATOM 0 HA VAL A 25 3.625 8.932 2.674 1.00 0.00 H new ATOM 0 HB VAL A 25 3.043 6.745 4.714 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.717 8.415 6.392 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.054 8.008 5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.167 9.538 5.087 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.377 8.328 5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.733 9.446 4.264 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.011 7.855 3.926 1.00 0.00 H new ATOM 360 N ASP A 26 5.982 8.136 2.720 1.00 0.00 N ATOM 361 CA ASP A 26 7.365 7.685 2.617 1.00 0.00 C ATOM 362 C ASP A 26 8.062 7.753 3.972 1.00 0.00 C ATOM 363 O ASP A 26 8.431 8.832 4.438 1.00 0.00 O ATOM 364 CB ASP A 26 8.125 8.532 1.596 1.00 0.00 C ATOM 365 CG ASP A 26 7.569 8.384 0.192 1.00 0.00 C ATOM 366 OD1 ASP A 26 6.444 8.866 -0.054 1.00 0.00 O ATOM 367 OD2 ASP A 26 8.260 7.786 -0.659 1.00 0.00 O ATOM 0 H ASP A 26 5.862 9.147 2.660 1.00 0.00 H new ATOM 0 HA ASP A 26 7.358 6.647 2.284 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.081 9.580 1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.176 8.244 1.600 1.00 0.00 H new ATOM 372 N HIS A 27 8.237 6.595 4.601 1.00 0.00 N ATOM 373 CA HIS A 27 8.890 6.524 5.903 1.00 0.00 C ATOM 374 C HIS A 27 10.361 6.910 5.796 1.00 0.00 C ATOM 375 O HIS A 27 10.924 7.511 6.710 1.00 0.00 O ATOM 376 CB HIS A 27 8.761 5.116 6.486 1.00 0.00 C ATOM 377 CG HIS A 27 7.436 4.856 7.135 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.226 4.980 8.492 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.250 4.477 6.605 1.00 0.00 C ATOM 380 CE1 HIS A 27 5.968 4.688 8.769 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.354 4.379 7.641 1.00 0.00 N ATOM 0 H HIS A 27 7.936 5.694 4.230 1.00 0.00 H new ATOM 0 HA HIS A 27 8.395 7.232 6.568 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.916 4.387 5.691 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.552 4.961 7.219 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.046 4.287 5.562 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.518 4.700 9.751 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.374 4.111 7.554 1.00 0.00 H new ATOM 389 N ASN A 28 10.981 6.558 4.673 1.00 0.00 N ATOM 390 CA ASN A 28 12.388 6.866 4.447 1.00 0.00 C ATOM 391 C ASN A 28 12.570 8.337 4.085 1.00 0.00 C ATOM 392 O ASN A 28 13.270 9.075 4.778 1.00 0.00 O ATOM 393 CB ASN A 28 12.952 5.982 3.334 1.00 0.00 C ATOM 394 CG ASN A 28 13.188 4.556 3.793 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.308 4.047 3.727 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.131 3.902 4.261 1.00 0.00 N ATOM 0 H ASN A 28 10.530 6.059 3.906 1.00 0.00 H new ATOM 0 HA ASN A 28 12.932 6.667 5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.262 5.980 2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 28 13.891 6.406 2.977 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.229 2.939 4.584 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.222 4.362 4.298 1.00 0.00 H new ATOM 403 N ARG A 29 11.936 8.757 2.995 1.00 0.00 N ATOM 404 CA ARG A 29 12.029 10.139 2.541 1.00 0.00 C ATOM 405 C ARG A 29 11.272 11.072 3.481 1.00 0.00 C ATOM 406 O ARG A 29 11.536 12.274 3.522 1.00 0.00 O ATOM 407 CB ARG A 29 11.475 10.268 1.120 1.00 0.00 C ATOM 408 CG ARG A 29 12.522 10.060 0.037 1.00 0.00 C ATOM 409 CD ARG A 29 13.501 11.223 -0.022 1.00 0.00 C ATOM 410 NE ARG A 29 14.068 11.392 -1.357 1.00 0.00 N ATOM 411 CZ ARG A 29 15.126 10.720 -1.797 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.728 9.837 -1.013 1.00 0.00 N ATOM 413 NH2 ARG A 29 15.583 10.930 -3.026 1.00 0.00 N ATOM 0 H ARG A 29 11.352 8.159 2.410 1.00 0.00 H new ATOM 0 HA ARG A 29 13.080 10.427 2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.674 9.541 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.032 11.257 1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.066 9.135 0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.030 9.947 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.993 12.140 0.275 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.305 11.057 0.695 1.00 0.00 H new ATOM 0 HE ARG A 29 13.627 12.063 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.379 9.672 -0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.540 9.323 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.122 11.608 -3.633 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.395 10.414 -3.363 1.00 0.00 H new ATOM 427 N ARG A 30 10.331 10.511 4.232 1.00 0.00 N ATOM 428 CA ARG A 30 9.535 11.294 5.171 1.00 0.00 C ATOM 429 C ARG A 30 8.752 12.382 4.443 1.00 0.00 C ATOM 430 O ARG A 30 8.712 13.533 4.880 1.00 0.00 O ATOM 431 CB ARG A 30 10.435 11.923 6.235 1.00 0.00 C ATOM 432 CG ARG A 30 10.870 10.949 7.318 1.00 0.00 C ATOM 433 CD ARG A 30 11.869 11.586 8.272 1.00 0.00 C ATOM 434 NE ARG A 30 12.790 10.604 8.836 1.00 0.00 N ATOM 435 CZ ARG A 30 13.586 10.852 9.871 1.00 0.00 C ATOM 436 NH1 ARG A 30 13.573 12.045 10.450 1.00 0.00 N ATOM 437 NH2 ARG A 30 14.396 9.906 10.329 1.00 0.00 N ATOM 0 H ARG A 30 10.100 9.518 4.209 1.00 0.00 H new ATOM 0 HA ARG A 30 8.826 10.623 5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.321 12.335 5.752 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.907 12.757 6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.997 10.610 7.876 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.316 10.067 6.858 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.436 12.353 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.332 12.085 9.079 1.00 0.00 H new ATOM 0 HE ARG A 30 12.825 9.677 8.413 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.951 12.774 10.101 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.185 12.233 11.244 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.408 8.987 9.887 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.006 10.098 11.123 1.00 0.00 H new ATOM 451 N THR A 31 8.129 12.012 3.327 1.00 0.00 N ATOM 452 CA THR A 31 7.350 12.956 2.538 1.00 0.00 C ATOM 453 C THR A 31 6.027 12.341 2.094 1.00 0.00 C ATOM 454 O THR A 31 5.835 11.126 2.178 1.00 0.00 O ATOM 455 CB THR A 31 8.127 13.426 1.294 1.00 0.00 C ATOM 456 OG1 THR A 31 7.399 14.460 0.622 1.00 0.00 O ATOM 457 CG2 THR A 31 8.371 12.267 0.338 1.00 0.00 C ATOM 0 H THR A 31 8.150 11.064 2.950 1.00 0.00 H new ATOM 0 HA THR A 31 7.152 13.815 3.179 1.00 0.00 H new ATOM 0 HB THR A 31 9.091 13.816 1.621 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.901 14.754 -0.167 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.921 12.623 -0.533 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.951 11.495 0.843 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.415 11.852 0.018 1.00 0.00 H new ATOM 465 N THR A 32 5.116 13.185 1.621 1.00 0.00 N ATOM 466 CA THR A 32 3.811 12.725 1.164 1.00 0.00 C ATOM 467 C THR A 32 3.508 13.235 -0.240 1.00 0.00 C ATOM 468 O THR A 32 3.814 14.379 -0.576 1.00 0.00 O ATOM 469 CB THR A 32 2.689 13.180 2.116 1.00 0.00 C ATOM 470 OG1 THR A 32 2.821 14.578 2.395 1.00 0.00 O ATOM 471 CG2 THR A 32 2.730 12.391 3.417 1.00 0.00 C ATOM 0 H THR A 32 5.258 14.192 1.544 1.00 0.00 H new ATOM 0 HA THR A 32 3.848 11.636 1.152 1.00 0.00 H new ATOM 0 HB THR A 32 1.732 12.996 1.629 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.103 14.860 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.928 12.730 4.073 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.600 11.330 3.203 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.691 12.547 3.907 1.00 0.00 H new ATOM 479 N THR A 33 2.904 12.379 -1.059 1.00 0.00 N ATOM 480 CA THR A 33 2.560 12.743 -2.428 1.00 0.00 C ATOM 481 C THR A 33 1.357 11.949 -2.922 1.00 0.00 C ATOM 482 O THR A 33 1.057 10.873 -2.406 1.00 0.00 O ATOM 483 CB THR A 33 3.744 12.510 -3.385 1.00 0.00 C ATOM 484 OG1 THR A 33 3.406 12.962 -4.701 1.00 0.00 O ATOM 485 CG2 THR A 33 4.121 11.038 -3.431 1.00 0.00 C ATOM 0 H THR A 33 2.643 11.428 -0.797 1.00 0.00 H new ATOM 0 HA THR A 33 2.312 13.804 -2.421 1.00 0.00 H new ATOM 0 HB THR A 33 4.599 13.076 -3.015 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.164 12.812 -5.303 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.959 10.898 -4.113 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.406 10.704 -2.433 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.269 10.455 -3.779 1.00 0.00 H new ATOM 493 N TYR A 34 0.672 12.486 -3.926 1.00 0.00 N ATOM 494 CA TYR A 34 -0.500 11.828 -4.490 1.00 0.00 C ATOM 495 C TYR A 34 -0.102 10.868 -5.606 1.00 0.00 C ATOM 496 O TYR A 34 -0.710 9.811 -5.778 1.00 0.00 O ATOM 497 CB TYR A 34 -1.488 12.866 -5.023 1.00 0.00 C ATOM 498 CG TYR A 34 -2.166 13.671 -3.937 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.860 13.043 -2.909 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.111 15.059 -3.937 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.481 13.774 -1.916 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.729 15.799 -2.946 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.412 15.151 -1.938 1.00 0.00 C ATOM 504 OH TYR A 34 -4.029 15.884 -0.949 1.00 0.00 O ATOM 0 H TYR A 34 0.909 13.375 -4.366 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.979 11.255 -3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.961 13.546 -5.693 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.249 12.360 -5.617 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.914 11.965 -2.887 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.576 15.569 -4.725 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.018 13.270 -1.126 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.677 16.878 -2.961 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.884 16.840 -1.111 1.00 0.00 H new ATOM 514 N ILE A 35 0.923 11.244 -6.363 1.00 0.00 N ATOM 515 CA ILE A 35 1.404 10.417 -7.462 1.00 0.00 C ATOM 516 C ILE A 35 1.759 9.014 -6.982 1.00 0.00 C ATOM 517 O ILE A 35 2.612 8.843 -6.109 1.00 0.00 O ATOM 518 CB ILE A 35 2.638 11.044 -8.139 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.302 12.436 -8.676 1.00 0.00 C ATOM 520 CG2 ILE A 35 3.141 10.146 -9.261 1.00 0.00 C ATOM 521 CD1 ILE A 35 3.367 13.008 -9.584 1.00 0.00 C ATOM 0 H ILE A 35 1.436 12.116 -6.235 1.00 0.00 H new ATOM 0 HA ILE A 35 0.593 10.354 -8.188 1.00 0.00 H new ATOM 0 HB ILE A 35 3.429 11.143 -7.396 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.359 12.388 -9.221 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.151 13.114 -7.836 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.013 10.603 -9.729 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.416 9.173 -8.853 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.355 10.018 -10.005 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.061 13.996 -9.927 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.306 13.089 -9.037 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.503 12.352 -10.444 1.00 0.00 H new ATOM 533 N ASP A 36 1.101 8.014 -7.556 1.00 0.00 N ATOM 534 CA ASP A 36 1.349 6.625 -7.187 1.00 0.00 C ATOM 535 C ASP A 36 2.768 6.208 -7.564 1.00 0.00 C ATOM 536 O ASP A 36 3.287 6.568 -8.621 1.00 0.00 O ATOM 537 CB ASP A 36 0.336 5.706 -7.869 1.00 0.00 C ATOM 538 CG ASP A 36 0.169 4.386 -7.142 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.038 3.503 -7.306 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.831 4.236 -6.408 1.00 0.00 O ATOM 0 H ASP A 36 0.392 8.139 -8.279 1.00 0.00 H new ATOM 0 HA ASP A 36 1.238 6.536 -6.106 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.628 6.211 -7.925 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.655 5.515 -8.894 1.00 0.00 H new