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 84:sc= -0.73 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) USER MOD Single : A 28 ASN : amide:sc= -0.093 X(o=-0.093,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.106 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 3.595 -2.699 -3.152 1.00 0.00 N ATOM 67 CA LEU A 8 4.323 -1.435 -3.166 1.00 0.00 C ATOM 68 C LEU A 8 5.800 -1.655 -2.857 1.00 0.00 C ATOM 69 O LEU A 8 6.188 -2.636 -2.220 1.00 0.00 O ATOM 70 CB LEU A 8 3.717 -0.462 -2.152 1.00 0.00 C ATOM 71 CG LEU A 8 2.372 0.155 -2.534 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.611 0.589 -1.292 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.575 1.332 -3.477 1.00 0.00 C ATOM 0 HA LEU A 8 4.239 -1.007 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.597 -0.985 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.429 0.345 -1.983 1.00 0.00 H new ATOM 0 HG LEU A 8 1.780 -0.601 -3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.656 1.026 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.434 -0.276 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.197 1.329 -0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.607 1.759 -3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.186 2.090 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.078 0.991 -4.382 1.00 0.00 H new ATOM 85 N PRO A 9 6.647 -0.721 -3.313 1.00 0.00 N ATOM 86 CA PRO A 9 8.095 -0.789 -3.096 1.00 0.00 C ATOM 87 C PRO A 9 8.472 -0.557 -1.637 1.00 0.00 C ATOM 88 O PRO A 9 7.651 -0.108 -0.838 1.00 0.00 O ATOM 89 CB PRO A 9 8.640 0.338 -3.975 1.00 0.00 C ATOM 90 CG PRO A 9 7.511 1.303 -4.098 1.00 0.00 C ATOM 91 CD PRO A 9 6.255 0.475 -4.080 1.00 0.00 C ATOM 0 HA PRO A 9 8.499 -1.771 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.513 0.806 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.949 -0.036 -4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.518 2.019 -3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.587 1.877 -5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.430 1.006 -3.604 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.929 0.217 -5.088 1.00 0.00 H new ATOM 99 N GLU A 10 9.721 -0.866 -1.297 1.00 0.00 N ATOM 100 CA GLU A 10 10.205 -0.690 0.067 1.00 0.00 C ATOM 101 C GLU A 10 10.149 0.778 0.480 1.00 0.00 C ATOM 102 O GLU A 10 10.657 1.652 -0.221 1.00 0.00 O ATOM 103 CB GLU A 10 11.639 -1.212 0.193 1.00 0.00 C ATOM 104 CG GLU A 10 11.730 -2.727 0.270 1.00 0.00 C ATOM 105 CD GLU A 10 11.353 -3.401 -1.034 1.00 0.00 C ATOM 106 OE1 GLU A 10 11.955 -3.061 -2.073 1.00 0.00 O ATOM 107 OE2 GLU A 10 10.455 -4.270 -1.016 1.00 0.00 O ATOM 0 H GLU A 10 10.414 -1.239 -1.946 1.00 0.00 H new ATOM 0 HA GLU A 10 9.557 -1.261 0.732 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.220 -0.864 -0.661 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.096 -0.783 1.085 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.746 -3.013 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.075 -3.087 1.063 1.00 0.00 H new ATOM 114 N GLY A 11 9.526 1.041 1.624 1.00 0.00 N ATOM 115 CA GLY A 11 9.413 2.404 2.112 1.00 0.00 C ATOM 116 C GLY A 11 8.044 3.000 1.854 1.00 0.00 C ATOM 117 O GLY A 11 7.480 3.671 2.718 1.00 0.00 O ATOM 0 H GLY A 11 9.097 0.335 2.222 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.618 2.422 3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.172 3.023 1.632 1.00 0.00 H new ATOM 121 N TRP A 12 7.510 2.757 0.662 1.00 0.00 N ATOM 122 CA TRP A 12 6.199 3.278 0.292 1.00 0.00 C ATOM 123 C TRP A 12 5.089 2.513 1.004 1.00 0.00 C ATOM 124 O TRP A 12 5.090 1.282 1.029 1.00 0.00 O ATOM 125 CB TRP A 12 6.003 3.193 -1.223 1.00 0.00 C ATOM 126 CG TRP A 12 6.807 4.205 -1.983 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.112 4.092 -2.369 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.359 5.482 -2.448 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.502 5.223 -3.044 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.445 6.090 -3.107 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.145 6.171 -2.372 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.350 7.354 -3.685 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.054 7.425 -2.947 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.151 8.005 -3.597 1.00 0.00 C ATOM 0 H TRP A 12 7.964 2.203 -0.064 1.00 0.00 H new ATOM 0 HA TRP A 12 6.150 4.323 0.600 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.276 2.194 -1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.947 3.331 -1.454 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.744 3.239 -2.172 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.429 5.390 -3.435 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.294 5.732 -1.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.195 7.804 -4.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.121 7.967 -2.894 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.048 8.986 -4.037 1.00 0.00 H new ATOM 145 N GLU A 13 4.144 3.248 1.580 1.00 0.00 N ATOM 146 CA GLU A 13 3.029 2.637 2.293 1.00 0.00 C ATOM 147 C GLU A 13 1.696 3.182 1.789 1.00 0.00 C ATOM 148 O GLU A 13 1.628 4.289 1.255 1.00 0.00 O ATOM 149 CB GLU A 13 3.158 2.886 3.797 1.00 0.00 C ATOM 150 CG GLU A 13 2.146 2.116 4.630 1.00 0.00 C ATOM 151 CD GLU A 13 2.211 0.620 4.392 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.293 0.126 4.012 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.180 -0.058 4.585 1.00 0.00 O ATOM 0 H GLU A 13 4.128 4.268 1.567 1.00 0.00 H new ATOM 0 HA GLU A 13 3.057 1.564 2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.163 2.612 4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.041 3.952 3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.321 2.320 5.686 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.143 2.474 4.398 1.00 0.00 H new ATOM 160 N MET A 14 0.638 2.396 1.962 1.00 0.00 N ATOM 161 CA MET A 14 -0.693 2.801 1.524 1.00 0.00 C ATOM 162 C MET A 14 -1.523 3.302 2.702 1.00 0.00 C ATOM 163 O MET A 14 -1.602 2.646 3.741 1.00 0.00 O ATOM 164 CB MET A 14 -1.407 1.631 0.844 1.00 0.00 C ATOM 165 CG MET A 14 -2.739 2.014 0.218 1.00 0.00 C ATOM 166 SD MET A 14 -3.487 0.657 -0.706 1.00 0.00 S ATOM 167 CE MET A 14 -4.043 1.515 -2.176 1.00 0.00 C ATOM 0 H MET A 14 0.676 1.476 2.402 1.00 0.00 H new ATOM 0 HA MET A 14 -0.581 3.615 0.808 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.757 1.218 0.072 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.573 0.841 1.577 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.425 2.337 1.001 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.592 2.865 -0.448 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.528 0.808 -2.848 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.752 2.295 -1.896 1.00 0.00 H new ATOM 0 HE3 MET A 14 -3.188 1.966 -2.680 1.00 0.00 H new ATOM 177 N ARG A 15 -2.140 4.467 2.532 1.00 0.00 N ATOM 178 CA ARG A 15 -2.961 5.057 3.583 1.00 0.00 C ATOM 179 C ARG A 15 -4.044 5.952 2.987 1.00 0.00 C ATOM 180 O ARG A 15 -4.037 6.241 1.791 1.00 0.00 O ATOM 181 CB ARG A 15 -2.092 5.863 4.549 1.00 0.00 C ATOM 182 CG ARG A 15 -0.995 5.044 5.210 1.00 0.00 C ATOM 183 CD ARG A 15 -0.499 5.705 6.486 1.00 0.00 C ATOM 184 NE ARG A 15 -1.311 5.337 7.644 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.184 4.186 8.294 1.00 0.00 C ATOM 186 NH1 ARG A 15 -0.285 3.294 7.901 1.00 0.00 N ATOM 187 NH2 ARG A 15 -1.960 3.923 9.338 1.00 0.00 N ATOM 0 H ARG A 15 -2.087 5.021 1.677 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.443 4.247 4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.638 6.694 4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.727 6.295 5.322 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.371 4.047 5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.164 4.920 4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.537 5.418 6.664 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.513 6.788 6.363 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.014 6.000 7.971 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.311 3.491 7.097 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.190 2.411 8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.655 4.605 9.642 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.862 3.039 9.837 1.00 0.00 H new ATOM 201 N PHE A 16 -4.974 6.388 3.830 1.00 0.00 N ATOM 202 CA PHE A 16 -6.064 7.248 3.388 1.00 0.00 C ATOM 203 C PHE A 16 -6.383 8.307 4.440 1.00 0.00 C ATOM 204 O PHE A 16 -6.446 8.014 5.634 1.00 0.00 O ATOM 205 CB PHE A 16 -7.313 6.416 3.093 1.00 0.00 C ATOM 206 CG PHE A 16 -7.193 5.573 1.854 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.462 4.395 1.870 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.811 5.959 0.676 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.350 3.619 0.732 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.702 5.186 -0.465 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.971 4.014 -0.436 1.00 0.00 C ATOM 0 H PHE A 16 -4.994 6.159 4.824 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.747 7.751 2.475 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.518 5.768 3.945 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.168 7.084 2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.975 4.081 2.781 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.384 6.874 0.649 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.777 2.704 0.756 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.188 5.498 -1.378 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.886 3.408 -1.326 1.00 0.00 H new ATOM 221 N THR A 17 -6.582 9.541 3.988 1.00 0.00 N ATOM 222 CA THR A 17 -6.892 10.644 4.888 1.00 0.00 C ATOM 223 C THR A 17 -8.279 10.482 5.499 1.00 0.00 C ATOM 224 O THR A 17 -9.048 9.609 5.097 1.00 0.00 O ATOM 225 CB THR A 17 -6.820 12.000 4.160 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.707 12.001 3.036 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.401 12.289 3.694 1.00 0.00 C ATOM 0 H THR A 17 -6.534 9.801 3.003 1.00 0.00 H new ATOM 0 HA THR A 17 -6.144 10.625 5.681 1.00 0.00 H new ATOM 0 HB THR A 17 -7.121 12.780 4.860 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.612 12.231 3.334 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.375 13.251 3.183 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.734 12.317 4.555 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.076 11.506 3.009 1.00 0.00 H new ATOM 235 N VAL A 18 -8.594 11.329 6.474 1.00 0.00 N ATOM 236 CA VAL A 18 -9.890 11.281 7.140 1.00 0.00 C ATOM 237 C VAL A 18 -11.020 11.111 6.131 1.00 0.00 C ATOM 238 O VAL A 18 -11.946 10.328 6.346 1.00 0.00 O ATOM 239 CB VAL A 18 -10.143 12.554 7.969 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.195 12.615 9.157 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.001 13.793 7.099 1.00 0.00 C ATOM 0 H VAL A 18 -7.969 12.057 6.820 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.871 10.420 7.808 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.163 12.521 8.351 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.389 13.521 9.731 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.351 11.743 9.792 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.165 12.625 8.800 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.183 14.683 7.701 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.993 13.834 6.686 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.725 13.751 6.285 1.00 0.00 H new ATOM 251 N ASP A 19 -10.939 11.850 5.030 1.00 0.00 N ATOM 252 CA ASP A 19 -11.954 11.781 3.986 1.00 0.00 C ATOM 253 C ASP A 19 -11.947 10.413 3.310 1.00 0.00 C ATOM 254 O ASP A 19 -12.998 9.867 2.978 1.00 0.00 O ATOM 255 CB ASP A 19 -11.722 12.878 2.945 1.00 0.00 C ATOM 256 CG ASP A 19 -12.441 14.167 3.295 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.679 14.216 3.140 1.00 0.00 O ATOM 258 OD2 ASP A 19 -11.765 15.127 3.721 1.00 0.00 O ATOM 0 H ASP A 19 -10.180 12.504 4.838 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.928 11.932 4.451 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.653 13.073 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.062 12.528 1.970 1.00 0.00 H new ATOM 263 N GLY A 20 -10.752 9.864 3.109 1.00 0.00 N ATOM 264 CA GLY A 20 -10.631 8.566 2.473 1.00 0.00 C ATOM 265 C GLY A 20 -9.995 8.650 1.099 1.00 0.00 C ATOM 266 O GLY A 20 -10.374 7.914 0.187 1.00 0.00 O ATOM 0 H GLY A 20 -9.867 10.295 3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.035 7.909 3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.619 8.114 2.386 1.00 0.00 H new ATOM 270 N ILE A 21 -9.030 9.550 0.949 1.00 0.00 N ATOM 271 CA ILE A 21 -8.343 9.728 -0.324 1.00 0.00 C ATOM 272 C ILE A 21 -7.117 8.826 -0.417 1.00 0.00 C ATOM 273 O ILE A 21 -6.361 8.661 0.541 1.00 0.00 O ATOM 274 CB ILE A 21 -7.905 11.191 -0.527 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.125 12.114 -0.529 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.124 11.334 -1.825 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.477 12.655 0.840 1.00 0.00 C ATOM 0 H ILE A 21 -8.706 10.168 1.693 1.00 0.00 H new ATOM 0 HA ILE A 21 -9.052 9.457 -1.106 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.255 11.479 0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.937 12.949 -1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.981 11.570 -0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.821 12.373 -1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.238 10.700 -1.788 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.752 11.032 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.351 13.301 0.762 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.697 11.826 1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.636 13.228 1.232 1.00 0.00 H new ATOM 289 N PRO A 22 -6.912 8.227 -1.600 1.00 0.00 N ATOM 290 CA PRO A 22 -5.778 7.332 -1.849 1.00 0.00 C ATOM 291 C PRO A 22 -4.448 8.078 -1.886 1.00 0.00 C ATOM 292 O PRO A 22 -4.167 8.818 -2.829 1.00 0.00 O ATOM 293 CB PRO A 22 -6.093 6.734 -3.221 1.00 0.00 C ATOM 294 CG PRO A 22 -6.965 7.742 -3.884 1.00 0.00 C ATOM 295 CD PRO A 22 -7.773 8.377 -2.786 1.00 0.00 C ATOM 0 HA PRO A 22 -5.665 6.588 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.183 6.560 -3.795 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.600 5.773 -3.127 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.369 8.487 -4.411 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.613 7.271 -4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.986 9.425 -2.998 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.732 7.877 -2.652 1.00 0.00 H new ATOM 303 N TYR A 23 -3.635 7.879 -0.855 1.00 0.00 N ATOM 304 CA TYR A 23 -2.336 8.535 -0.768 1.00 0.00 C ATOM 305 C TYR A 23 -1.304 7.618 -0.121 1.00 0.00 C ATOM 306 O TYR A 23 -1.648 6.735 0.666 1.00 0.00 O ATOM 307 CB TYR A 23 -2.449 9.836 0.028 1.00 0.00 C ATOM 308 CG TYR A 23 -2.294 9.647 1.520 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.352 9.193 2.297 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.088 9.922 2.154 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.216 9.021 3.661 1.00 0.00 C ATOM 312 CE2 TYR A 23 -0.940 9.751 3.516 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.008 9.300 4.266 1.00 0.00 C ATOM 314 OH TYR A 23 -1.866 9.128 5.623 1.00 0.00 O ATOM 0 H TYR A 23 -3.853 7.268 -0.067 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.006 8.765 -1.781 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.689 10.534 -0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.418 10.293 -0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.298 8.970 1.826 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.251 10.276 1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.050 8.670 4.250 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.005 9.969 3.992 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.954 9.368 5.889 1.00 0.00 H new ATOM 324 N PHE A 24 -0.037 7.832 -0.456 1.00 0.00 N ATOM 325 CA PHE A 24 1.047 7.024 0.091 1.00 0.00 C ATOM 326 C PHE A 24 1.940 7.860 1.004 1.00 0.00 C ATOM 327 O PHE A 24 1.990 9.085 0.890 1.00 0.00 O ATOM 328 CB PHE A 24 1.881 6.417 -1.039 1.00 0.00 C ATOM 329 CG PHE A 24 1.058 5.706 -2.075 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.664 4.391 -1.881 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.680 6.350 -3.241 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.094 3.733 -2.832 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.078 5.697 -4.195 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.464 4.386 -3.991 1.00 0.00 C ATOM 0 H PHE A 24 0.265 8.559 -1.104 1.00 0.00 H new ATOM 0 HA PHE A 24 0.606 6.220 0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.454 7.208 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.600 5.717 -0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.952 3.875 -0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.981 7.374 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.396 2.709 -2.668 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.368 6.211 -5.099 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.054 3.873 -4.736 1.00 0.00 H new ATOM 344 N VAL A 25 2.643 7.188 1.911 1.00 0.00 N ATOM 345 CA VAL A 25 3.534 7.867 2.844 1.00 0.00 C ATOM 346 C VAL A 25 4.960 7.342 2.722 1.00 0.00 C ATOM 347 O VAL A 25 5.188 6.133 2.712 1.00 0.00 O ATOM 348 CB VAL A 25 3.058 7.698 4.299 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.005 8.405 5.256 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.638 8.218 4.459 1.00 0.00 C ATOM 0 H VAL A 25 2.612 6.174 2.019 1.00 0.00 H new ATOM 0 HA VAL A 25 3.517 8.926 2.585 1.00 0.00 H new ATOM 0 HB VAL A 25 3.060 6.636 4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.653 8.275 6.279 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.004 7.980 5.159 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.038 9.468 5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.318 8.091 5.493 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.606 9.276 4.197 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.970 7.661 3.802 1.00 0.00 H new ATOM 360 N ASP A 26 5.917 8.260 2.630 1.00 0.00 N ATOM 361 CA ASP A 26 7.322 7.889 2.511 1.00 0.00 C ATOM 362 C ASP A 26 8.019 7.956 3.866 1.00 0.00 C ATOM 363 O ASP A 26 8.209 9.037 4.425 1.00 0.00 O ATOM 364 CB ASP A 26 8.030 8.808 1.513 1.00 0.00 C ATOM 365 CG ASP A 26 9.197 8.126 0.827 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.937 7.387 1.508 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.369 8.331 -0.392 1.00 0.00 O ATOM 0 H ASP A 26 5.745 9.265 2.636 1.00 0.00 H new ATOM 0 HA ASP A 26 7.372 6.862 2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.315 9.143 0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.387 9.698 2.032 1.00 0.00 H new ATOM 372 N HIS A 27 8.396 6.795 4.390 1.00 0.00 N ATOM 373 CA HIS A 27 9.071 6.721 5.681 1.00 0.00 C ATOM 374 C HIS A 27 10.514 7.202 5.567 1.00 0.00 C ATOM 375 O HIS A 27 10.998 7.950 6.415 1.00 0.00 O ATOM 376 CB HIS A 27 9.039 5.290 6.216 1.00 0.00 C ATOM 377 CG HIS A 27 7.743 4.922 6.869 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.449 5.226 8.182 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.658 4.275 6.383 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.241 4.780 8.475 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.739 4.199 7.400 1.00 0.00 N ATOM 0 H HIS A 27 8.246 5.892 3.941 1.00 0.00 H new ATOM 0 HA HIS A 27 8.543 7.372 6.377 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.231 4.600 5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.848 5.162 6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.538 3.890 5.381 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.747 4.874 9.431 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.818 3.765 7.336 1.00 0.00 H new ATOM 389 N ASN A 28 11.197 6.768 4.513 1.00 0.00 N ATOM 390 CA ASN A 28 12.585 7.153 4.289 1.00 0.00 C ATOM 391 C ASN A 28 12.701 8.655 4.046 1.00 0.00 C ATOM 392 O ASN A 28 13.342 9.372 4.816 1.00 0.00 O ATOM 393 CB ASN A 28 13.164 6.388 3.097 1.00 0.00 C ATOM 394 CG ASN A 28 13.199 4.890 3.335 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.129 4.370 3.951 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.183 4.189 2.844 1.00 0.00 N ATOM 0 H ASN A 28 10.811 6.149 3.800 1.00 0.00 H new ATOM 0 HA ASN A 28 13.153 6.902 5.185 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.568 6.599 2.209 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.174 6.745 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.153 3.177 2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.433 4.662 2.340 1.00 0.00 H new ATOM 403 N ARG A 29 12.073 9.126 2.973 1.00 0.00 N ATOM 404 CA ARG A 29 12.105 10.542 2.629 1.00 0.00 C ATOM 405 C ARG A 29 11.316 11.365 3.642 1.00 0.00 C ATOM 406 O ARG A 29 11.512 12.575 3.761 1.00 0.00 O ATOM 407 CB ARG A 29 11.540 10.761 1.224 1.00 0.00 C ATOM 408 CG ARG A 29 12.589 10.688 0.127 1.00 0.00 C ATOM 409 CD ARG A 29 13.705 11.695 0.354 1.00 0.00 C ATOM 410 NE ARG A 29 14.793 11.135 1.151 1.00 0.00 N ATOM 411 CZ ARG A 29 15.971 11.730 1.305 1.00 0.00 C ATOM 412 NH1 ARG A 29 16.211 12.896 0.722 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.913 11.157 2.045 1.00 0.00 N ATOM 0 H ARG A 29 11.536 8.547 2.327 1.00 0.00 H new ATOM 0 HA ARG A 29 13.144 10.872 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.771 10.013 1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.053 11.736 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.007 9.682 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.120 10.875 -0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.094 12.028 -0.608 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.303 12.575 0.857 1.00 0.00 H new ATOM 0 HE ARG A 29 14.640 10.239 1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.490 13.340 0.153 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.117 13.350 0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.732 10.260 2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.817 11.614 2.163 1.00 0.00 H new ATOM 427 N ARG A 30 10.421 10.702 4.366 1.00 0.00 N ATOM 428 CA ARG A 30 9.600 11.373 5.367 1.00 0.00 C ATOM 429 C ARG A 30 8.700 12.421 4.719 1.00 0.00 C ATOM 430 O ARG A 30 8.547 13.529 5.234 1.00 0.00 O ATOM 431 CB ARG A 30 10.485 12.032 6.427 1.00 0.00 C ATOM 432 CG ARG A 30 10.897 11.091 7.547 1.00 0.00 C ATOM 433 CD ARG A 30 11.408 11.855 8.758 1.00 0.00 C ATOM 434 NE ARG A 30 12.830 12.173 8.645 1.00 0.00 N ATOM 435 CZ ARG A 30 13.411 13.175 9.293 1.00 0.00 C ATOM 436 NH1 ARG A 30 12.699 13.954 10.096 1.00 0.00 N ATOM 437 NH2 ARG A 30 14.710 13.401 9.139 1.00 0.00 N ATOM 0 H ARG A 30 10.246 9.701 4.278 1.00 0.00 H new ATOM 0 HA ARG A 30 8.970 10.622 5.845 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.381 12.426 5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.953 12.882 6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.046 10.475 7.837 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.673 10.415 7.188 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.838 12.777 8.872 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.239 11.263 9.658 1.00 0.00 H new ATOM 0 HE ARG A 30 13.407 11.594 8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.701 13.784 10.218 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.150 14.723 10.592 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.262 12.805 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.156 14.171 9.637 1.00 0.00 H new ATOM 451 N THR A 31 8.107 12.063 3.583 1.00 0.00 N ATOM 452 CA THR A 31 7.224 12.973 2.863 1.00 0.00 C ATOM 453 C THR A 31 6.005 12.238 2.317 1.00 0.00 C ATOM 454 O THR A 31 5.943 11.008 2.348 1.00 0.00 O ATOM 455 CB THR A 31 7.958 13.662 1.698 1.00 0.00 C ATOM 456 OG1 THR A 31 7.170 14.749 1.198 1.00 0.00 O ATOM 457 CG2 THR A 31 8.241 12.675 0.575 1.00 0.00 C ATOM 0 H THR A 31 8.222 11.150 3.143 1.00 0.00 H new ATOM 0 HA THR A 31 6.899 13.730 3.577 1.00 0.00 H new ATOM 0 HB THR A 31 8.908 14.043 2.071 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.644 15.184 0.458 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.760 13.186 -0.236 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.865 11.865 0.952 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.301 12.267 0.204 1.00 0.00 H new ATOM 465 N THR A 32 5.037 12.998 1.815 1.00 0.00 N ATOM 466 CA THR A 32 3.819 12.419 1.263 1.00 0.00 C ATOM 467 C THR A 32 3.543 12.954 -0.137 1.00 0.00 C ATOM 468 O THR A 32 3.699 14.147 -0.400 1.00 0.00 O ATOM 469 CB THR A 32 2.602 12.708 2.160 1.00 0.00 C ATOM 470 OG1 THR A 32 2.528 14.108 2.450 1.00 0.00 O ATOM 471 CG2 THR A 32 2.689 11.921 3.460 1.00 0.00 C ATOM 0 H THR A 32 5.073 14.017 1.779 1.00 0.00 H new ATOM 0 HA THR A 32 3.975 11.341 1.214 1.00 0.00 H new ATOM 0 HB THR A 32 1.704 12.400 1.625 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.750 14.283 3.020 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.818 12.141 4.078 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.716 10.854 3.238 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.595 12.203 3.996 1.00 0.00 H new ATOM 479 N THR A 33 3.129 12.065 -1.034 1.00 0.00 N ATOM 480 CA THR A 33 2.830 12.448 -2.409 1.00 0.00 C ATOM 481 C THR A 33 1.546 11.788 -2.898 1.00 0.00 C ATOM 482 O THR A 33 1.269 10.632 -2.574 1.00 0.00 O ATOM 483 CB THR A 33 3.982 12.072 -3.360 1.00 0.00 C ATOM 484 OG1 THR A 33 3.646 12.436 -4.704 1.00 0.00 O ATOM 485 CG2 THR A 33 4.275 10.581 -3.291 1.00 0.00 C ATOM 0 H THR A 33 2.993 11.074 -0.833 1.00 0.00 H new ATOM 0 HA THR A 33 2.703 13.531 -2.414 1.00 0.00 H new ATOM 0 HB THR A 33 4.874 12.616 -3.049 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.384 12.195 -5.302 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.092 10.339 -3.971 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.558 10.313 -2.273 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.385 10.022 -3.579 1.00 0.00 H new ATOM 493 N TYR A 34 0.766 12.526 -3.678 1.00 0.00 N ATOM 494 CA TYR A 34 -0.491 12.012 -4.210 1.00 0.00 C ATOM 495 C TYR A 34 -0.237 10.973 -5.298 1.00 0.00 C ATOM 496 O TYR A 34 -0.950 9.973 -5.396 1.00 0.00 O ATOM 497 CB TYR A 34 -1.338 13.156 -4.769 1.00 0.00 C ATOM 498 CG TYR A 34 -2.198 13.837 -3.730 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.003 13.098 -2.872 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.203 15.221 -3.603 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.791 13.717 -1.920 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.987 15.849 -2.654 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.780 15.092 -1.815 1.00 0.00 C ATOM 504 OH TYR A 34 -4.562 15.712 -0.868 1.00 0.00 O ATOM 0 H TYR A 34 0.981 13.483 -3.957 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.033 11.533 -3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.679 13.895 -5.224 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.979 12.769 -5.561 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.013 12.021 -2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.583 15.816 -4.257 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.412 13.127 -1.262 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.979 16.926 -2.569 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.438 16.682 -0.925 1.00 0.00 H new ATOM 514 N ILE A 35 0.785 11.215 -6.111 1.00 0.00 N ATOM 515 CA ILE A 35 1.136 10.301 -7.191 1.00 0.00 C ATOM 516 C ILE A 35 1.583 8.950 -6.644 1.00 0.00 C ATOM 517 O ILE A 35 2.275 8.878 -5.629 1.00 0.00 O ATOM 518 CB ILE A 35 2.254 10.878 -8.078 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.832 12.232 -8.652 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.599 9.907 -9.197 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.618 12.155 -9.551 1.00 0.00 C ATOM 0 H ILE A 35 1.385 12.037 -6.043 1.00 0.00 H new ATOM 0 HA ILE A 35 0.238 10.168 -7.795 1.00 0.00 H new ATOM 0 HB ILE A 35 3.143 11.025 -7.465 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.623 12.917 -7.830 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.665 12.654 -9.215 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.391 10.330 -9.815 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.938 8.964 -8.769 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.716 9.730 -9.811 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.376 13.151 -9.922 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.830 11.496 -10.393 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.228 11.762 -8.987 1.00 0.00 H new ATOM 533 N ASP A 36 1.183 7.881 -7.323 1.00 0.00 N ATOM 534 CA ASP A 36 1.546 6.531 -6.908 1.00 0.00 C ATOM 535 C ASP A 36 2.974 6.197 -7.326 1.00 0.00 C ATOM 536 O ASP A 36 3.446 6.601 -8.390 1.00 0.00 O ATOM 537 CB ASP A 36 0.575 5.511 -7.507 1.00 0.00 C ATOM 538 CG ASP A 36 1.072 4.086 -7.367 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.896 3.660 -8.203 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.638 3.398 -6.420 1.00 0.00 O ATOM 0 H ASP A 36 0.607 7.923 -8.164 1.00 0.00 H new ATOM 0 HA ASP A 36 1.485 6.485 -5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.394 5.605 -7.016 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.421 5.737 -8.562 1.00 0.00 H new