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 -131:sc= -0.564 (180deg=-3.42!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0587 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 32 THR OG1 : rot 45:sc= 0.0277 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 3.022 -1.227 -4.305 1.00 0.00 N ATOM 67 CA LEU A 8 3.965 -0.167 -3.963 1.00 0.00 C ATOM 68 C LEU A 8 5.328 -0.747 -3.601 1.00 0.00 C ATOM 69 O LEU A 8 5.450 -1.903 -3.192 1.00 0.00 O ATOM 70 CB LEU A 8 3.426 0.664 -2.798 1.00 0.00 C ATOM 71 CG LEU A 8 2.302 1.643 -3.135 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.473 1.952 -1.897 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.870 2.924 -3.730 1.00 0.00 C ATOM 0 HA LEU A 8 4.085 0.475 -4.835 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.068 -0.018 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.253 1.227 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 8 1.652 1.178 -3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.678 2.651 -2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.035 1.031 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.111 2.396 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.055 3.609 -3.964 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.543 3.392 -3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.419 2.689 -4.642 1.00 0.00 H new ATOM 85 N PRO A 9 6.379 0.072 -3.750 1.00 0.00 N ATOM 86 CA PRO A 9 7.753 -0.337 -3.442 1.00 0.00 C ATOM 87 C PRO A 9 7.982 -0.517 -1.945 1.00 0.00 C ATOM 88 O PRO A 9 7.112 -0.203 -1.134 1.00 0.00 O ATOM 89 CB PRO A 9 8.597 0.822 -3.978 1.00 0.00 C ATOM 90 CG PRO A 9 7.684 1.999 -3.951 1.00 0.00 C ATOM 91 CD PRO A 9 6.308 1.462 -4.232 1.00 0.00 C ATOM 0 HA PRO A 9 8.000 -1.302 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.478 0.990 -3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.952 0.619 -4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.718 2.497 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.975 2.736 -4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.540 2.030 -3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.068 1.507 -5.294 1.00 0.00 H new ATOM 99 N GLU A 10 9.158 -1.023 -1.588 1.00 0.00 N ATOM 100 CA GLU A 10 9.500 -1.244 -0.188 1.00 0.00 C ATOM 101 C GLU A 10 9.582 0.079 0.568 1.00 0.00 C ATOM 102 O GLU A 10 10.021 1.091 0.023 1.00 0.00 O ATOM 103 CB GLU A 10 10.831 -1.990 -0.077 1.00 0.00 C ATOM 104 CG GLU A 10 12.036 -1.149 -0.467 1.00 0.00 C ATOM 105 CD GLU A 10 11.966 -0.661 -1.900 1.00 0.00 C ATOM 106 OE1 GLU A 10 12.218 -1.471 -2.816 1.00 0.00 O ATOM 107 OE2 GLU A 10 11.659 0.532 -2.106 1.00 0.00 O ATOM 0 H GLU A 10 9.889 -1.287 -2.248 1.00 0.00 H new ATOM 0 HA GLU A 10 8.713 -1.850 0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.958 -2.338 0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.796 -2.875 -0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.108 -0.291 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.944 -1.736 -0.331 1.00 0.00 H new ATOM 114 N GLY A 11 9.155 0.063 1.826 1.00 0.00 N ATOM 115 CA GLY A 11 9.187 1.266 2.636 1.00 0.00 C ATOM 116 C GLY A 11 7.961 2.135 2.433 1.00 0.00 C ATOM 117 O GLY A 11 7.445 2.724 3.382 1.00 0.00 O ATOM 0 H GLY A 11 8.787 -0.762 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.263 0.990 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.080 1.841 2.392 1.00 0.00 H new ATOM 121 N TRP A 12 7.498 2.218 1.191 1.00 0.00 N ATOM 122 CA TRP A 12 6.326 3.023 0.866 1.00 0.00 C ATOM 123 C TRP A 12 5.058 2.394 1.433 1.00 0.00 C ATOM 124 O TRP A 12 4.794 1.212 1.221 1.00 0.00 O ATOM 125 CB TRP A 12 6.196 3.183 -0.650 1.00 0.00 C ATOM 126 CG TRP A 12 7.026 4.303 -1.202 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.338 4.245 -1.577 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.598 5.649 -1.440 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.752 5.473 -2.033 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.703 6.351 -1.960 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.389 6.329 -1.266 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.633 7.698 -2.305 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.322 7.665 -1.609 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.437 8.339 -2.125 1.00 0.00 C ATOM 0 H TRP A 12 7.915 1.739 0.393 1.00 0.00 H new ATOM 0 HA TRP A 12 6.455 4.006 1.319 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.489 2.251 -1.133 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.150 3.357 -0.902 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.959 3.363 -1.523 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.688 5.695 -2.371 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.523 5.819 -0.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.492 8.219 -2.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.393 8.200 -1.477 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.351 9.384 -2.385 1.00 0.00 H new ATOM 145 N GLU A 13 4.278 3.194 2.154 1.00 0.00 N ATOM 146 CA GLU A 13 3.038 2.714 2.751 1.00 0.00 C ATOM 147 C GLU A 13 1.826 3.348 2.075 1.00 0.00 C ATOM 148 O GLU A 13 1.957 4.307 1.315 1.00 0.00 O ATOM 149 CB GLU A 13 3.016 3.019 4.251 1.00 0.00 C ATOM 150 CG GLU A 13 2.197 2.029 5.061 1.00 0.00 C ATOM 151 CD GLU A 13 2.436 0.592 4.641 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.583 0.117 4.777 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.476 -0.059 4.177 1.00 0.00 O ATOM 0 H GLU A 13 4.483 4.176 2.338 1.00 0.00 H new ATOM 0 HA GLU A 13 2.990 1.635 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.039 3.025 4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.614 4.021 4.404 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.441 2.140 6.118 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.138 2.264 4.952 1.00 0.00 H new ATOM 160 N MET A 14 0.646 2.804 2.355 1.00 0.00 N ATOM 161 CA MET A 14 -0.589 3.316 1.775 1.00 0.00 C ATOM 162 C MET A 14 -1.638 3.558 2.855 1.00 0.00 C ATOM 163 O MET A 14 -1.992 2.648 3.605 1.00 0.00 O ATOM 164 CB MET A 14 -1.132 2.338 0.731 1.00 0.00 C ATOM 165 CG MET A 14 -2.487 2.737 0.170 1.00 0.00 C ATOM 166 SD MET A 14 -3.112 1.557 -1.042 1.00 0.00 S ATOM 167 CE MET A 14 -3.843 2.664 -2.245 1.00 0.00 C ATOM 0 H MET A 14 0.520 2.008 2.980 1.00 0.00 H new ATOM 0 HA MET A 14 -0.366 4.267 1.291 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.417 2.261 -0.088 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.211 1.348 1.180 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.203 2.826 0.987 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.409 3.721 -0.293 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.852 2.327 -2.484 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.885 3.672 -1.833 1.00 0.00 H new ATOM 0 HE3 MET A 14 -3.238 2.667 -3.151 1.00 0.00 H new ATOM 177 N ARG A 15 -2.132 4.790 2.929 1.00 0.00 N ATOM 178 CA ARG A 15 -3.139 5.151 3.919 1.00 0.00 C ATOM 179 C ARG A 15 -4.213 6.042 3.301 1.00 0.00 C ATOM 180 O ARG A 15 -4.115 6.436 2.139 1.00 0.00 O ATOM 181 CB ARG A 15 -2.487 5.866 5.105 1.00 0.00 C ATOM 182 CG ARG A 15 -1.466 5.015 5.841 1.00 0.00 C ATOM 183 CD ARG A 15 -1.088 5.632 7.179 1.00 0.00 C ATOM 184 NE ARG A 15 -0.611 4.630 8.129 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.405 3.750 8.728 1.00 0.00 C ATOM 186 NH1 ARG A 15 -2.706 3.748 8.477 1.00 0.00 N ATOM 187 NH2 ARG A 15 -0.897 2.869 9.581 1.00 0.00 N ATOM 0 H ARG A 15 -1.851 5.555 2.315 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.611 4.234 4.272 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.001 6.774 4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.264 6.173 5.805 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.871 4.016 6.001 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.573 4.902 5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.314 6.384 7.026 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.953 6.146 7.598 1.00 0.00 H new ATOM 0 HE ARG A 15 0.386 4.605 8.344 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.100 4.424 7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.313 3.071 8.939 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.104 2.868 9.777 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.508 2.194 10.041 1.00 0.00 H new ATOM 201 N PHE A 16 -5.237 6.358 4.088 1.00 0.00 N ATOM 202 CA PHE A 16 -6.329 7.202 3.619 1.00 0.00 C ATOM 203 C PHE A 16 -6.615 8.325 4.612 1.00 0.00 C ATOM 204 O PHE A 16 -6.654 8.103 5.823 1.00 0.00 O ATOM 205 CB PHE A 16 -7.591 6.364 3.401 1.00 0.00 C ATOM 206 CG PHE A 16 -7.387 5.202 2.473 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.798 4.031 2.926 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.782 5.279 1.147 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.609 2.961 2.074 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.594 4.210 0.290 1.00 0.00 C ATOM 211 CZ PHE A 16 -7.008 3.050 0.754 1.00 0.00 C ATOM 0 H PHE A 16 -5.333 6.042 5.053 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.029 7.648 2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.941 5.992 4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.378 7.004 3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.484 3.955 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.242 6.184 0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.149 2.055 2.439 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -7.906 4.283 -0.742 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.862 2.213 0.087 1.00 0.00 H new ATOM 221 N THR A 17 -6.814 9.531 4.091 1.00 0.00 N ATOM 222 CA THR A 17 -7.095 10.689 4.930 1.00 0.00 C ATOM 223 C THR A 17 -8.469 10.577 5.581 1.00 0.00 C ATOM 224 O THR A 17 -9.314 9.799 5.140 1.00 0.00 O ATOM 225 CB THR A 17 -7.028 11.998 4.122 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.252 12.195 3.406 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.861 11.973 3.145 1.00 0.00 C ATOM 0 H THR A 17 -6.786 9.731 3.091 1.00 0.00 H new ATOM 0 HA THR A 17 -6.329 10.710 5.706 1.00 0.00 H new ATOM 0 HB THR A 17 -6.879 12.822 4.820 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.202 13.030 2.896 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.835 12.908 2.586 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.928 11.853 3.696 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.984 11.140 2.453 1.00 0.00 H new ATOM 235 N VAL A 18 -8.686 11.359 6.634 1.00 0.00 N ATOM 236 CA VAL A 18 -9.959 11.348 7.345 1.00 0.00 C ATOM 237 C VAL A 18 -11.131 11.294 6.372 1.00 0.00 C ATOM 238 O VAL A 18 -12.162 10.686 6.659 1.00 0.00 O ATOM 239 CB VAL A 18 -10.109 12.590 8.244 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.928 13.863 7.432 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.462 12.580 8.941 1.00 0.00 C ATOM 0 H VAL A 18 -7.997 12.008 7.013 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.967 10.454 7.968 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.331 12.562 9.007 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.038 14.729 8.084 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.935 13.870 6.983 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.682 13.903 6.646 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.553 13.464 9.572 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.256 12.585 8.194 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.548 11.684 9.556 1.00 0.00 H new ATOM 251 N ASP A 19 -10.965 11.932 5.219 1.00 0.00 N ATOM 252 CA ASP A 19 -12.010 11.956 4.201 1.00 0.00 C ATOM 253 C ASP A 19 -12.126 10.600 3.511 1.00 0.00 C ATOM 254 O ASP A 19 -13.225 10.147 3.193 1.00 0.00 O ATOM 255 CB ASP A 19 -11.720 13.045 3.167 1.00 0.00 C ATOM 256 CG ASP A 19 -11.491 14.401 3.803 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.315 14.805 4.651 1.00 0.00 O ATOM 258 OD2 ASP A 19 -10.489 15.060 3.455 1.00 0.00 O ATOM 0 H ASP A 19 -10.117 12.439 4.965 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.958 12.176 4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.840 12.766 2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.555 13.111 2.469 1.00 0.00 H new ATOM 263 N GLY A 20 -10.985 9.958 3.282 1.00 0.00 N ATOM 264 CA GLY A 20 -10.981 8.661 2.630 1.00 0.00 C ATOM 265 C GLY A 20 -10.365 8.709 1.247 1.00 0.00 C ATOM 266 O GLY A 20 -10.886 8.109 0.306 1.00 0.00 O ATOM 0 H GLY A 20 -10.063 10.313 3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.429 7.950 3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.004 8.292 2.556 1.00 0.00 H new ATOM 270 N ILE A 21 -9.254 9.428 1.120 1.00 0.00 N ATOM 271 CA ILE A 21 -8.567 9.553 -0.160 1.00 0.00 C ATOM 272 C ILE A 21 -7.343 8.645 -0.218 1.00 0.00 C ATOM 273 O ILE A 21 -6.584 8.525 0.744 1.00 0.00 O ATOM 274 CB ILE A 21 -8.130 11.005 -0.424 1.00 0.00 C ATOM 275 CG1 ILE A 21 -9.345 11.935 -0.431 1.00 0.00 C ATOM 276 CG2 ILE A 21 -7.375 11.100 -1.743 1.00 0.00 C ATOM 277 CD1 ILE A 21 -10.292 11.682 -1.584 1.00 0.00 C ATOM 0 H ILE A 21 -8.811 9.933 1.888 1.00 0.00 H new ATOM 0 HA ILE A 21 -9.276 9.251 -0.930 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.462 11.318 0.378 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.888 11.818 0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.001 12.969 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.073 12.133 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.490 10.465 -1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -8.021 10.770 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -11.130 12.377 -1.526 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.765 11.828 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.665 10.659 -1.531 1.00 0.00 H new ATOM 289 N PRO A 22 -7.143 7.994 -1.373 1.00 0.00 N ATOM 290 CA PRO A 22 -6.010 7.088 -1.586 1.00 0.00 C ATOM 291 C PRO A 22 -4.681 7.831 -1.661 1.00 0.00 C ATOM 292 O PRO A 22 -4.374 8.474 -2.665 1.00 0.00 O ATOM 293 CB PRO A 22 -6.331 6.428 -2.928 1.00 0.00 C ATOM 294 CG PRO A 22 -7.206 7.407 -3.633 1.00 0.00 C ATOM 295 CD PRO A 22 -8.008 8.092 -2.561 1.00 0.00 C ATOM 0 HA PRO A 22 -5.894 6.380 -0.765 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.423 6.227 -3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.838 5.473 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.612 8.127 -4.196 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.858 6.904 -4.347 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.220 9.130 -2.819 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.968 7.600 -2.401 1.00 0.00 H new ATOM 303 N TYR A 23 -3.895 7.738 -0.594 1.00 0.00 N ATOM 304 CA TYR A 23 -2.599 8.403 -0.539 1.00 0.00 C ATOM 305 C TYR A 23 -1.543 7.489 0.075 1.00 0.00 C ATOM 306 O TYR A 23 -1.866 6.545 0.797 1.00 0.00 O ATOM 307 CB TYR A 23 -2.700 9.699 0.268 1.00 0.00 C ATOM 308 CG TYR A 23 -2.535 9.498 1.758 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.590 9.042 2.538 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.324 9.764 2.385 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.444 8.857 3.899 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.169 9.583 3.745 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.231 9.130 4.498 1.00 0.00 C ATOM 314 OH TYR A 23 -2.082 8.946 5.854 1.00 0.00 O ATOM 0 H TYR A 23 -4.133 7.208 0.245 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.298 8.641 -1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.939 10.396 -0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.668 10.162 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.541 8.828 2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.489 10.119 1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.274 8.501 4.491 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.221 9.795 4.216 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.168 9.182 6.118 1.00 0.00 H new ATOM 324 N PHE A 24 -0.279 7.777 -0.216 1.00 0.00 N ATOM 325 CA PHE A 24 0.826 6.981 0.307 1.00 0.00 C ATOM 326 C PHE A 24 1.717 7.821 1.217 1.00 0.00 C ATOM 327 O PHE A 24 1.540 9.033 1.332 1.00 0.00 O ATOM 328 CB PHE A 24 1.653 6.401 -0.842 1.00 0.00 C ATOM 329 CG PHE A 24 0.823 5.943 -2.006 1.00 0.00 C ATOM 330 CD1 PHE A 24 -0.377 5.281 -1.801 1.00 0.00 C ATOM 331 CD2 PHE A 24 1.243 6.171 -3.307 1.00 0.00 C ATOM 332 CE1 PHE A 24 -1.144 4.858 -2.870 1.00 0.00 C ATOM 333 CE2 PHE A 24 0.480 5.750 -4.381 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.714 5.092 -4.161 1.00 0.00 C ATOM 0 H PHE A 24 0.006 8.555 -0.811 1.00 0.00 H new ATOM 0 HA PHE A 24 0.407 6.163 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.362 7.155 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.238 5.560 -0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.717 5.093 -0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.177 6.683 -3.484 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.078 4.345 -2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.817 5.936 -5.390 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.311 4.761 -4.998 1.00 0.00 H new ATOM 344 N VAL A 25 2.678 7.166 1.862 1.00 0.00 N ATOM 345 CA VAL A 25 3.598 7.851 2.763 1.00 0.00 C ATOM 346 C VAL A 25 4.999 7.256 2.673 1.00 0.00 C ATOM 347 O VAL A 25 5.174 6.041 2.748 1.00 0.00 O ATOM 348 CB VAL A 25 3.114 7.778 4.223 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.080 8.509 5.143 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.710 8.350 4.348 1.00 0.00 C ATOM 0 H VAL A 25 2.839 6.162 1.777 1.00 0.00 H new ATOM 0 HA VAL A 25 3.628 8.895 2.451 1.00 0.00 H new ATOM 0 HB VAL A 25 3.083 6.731 4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.722 8.447 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.066 8.050 5.074 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.146 9.555 4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.384 8.290 5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.712 9.392 4.027 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.027 7.778 3.720 1.00 0.00 H new ATOM 360 N ASP A 26 5.994 8.123 2.511 1.00 0.00 N ATOM 361 CA ASP A 26 7.381 7.684 2.412 1.00 0.00 C ATOM 362 C ASP A 26 8.089 7.813 3.758 1.00 0.00 C ATOM 363 O ASP A 26 8.298 8.919 4.256 1.00 0.00 O ATOM 364 CB ASP A 26 8.122 8.499 1.351 1.00 0.00 C ATOM 365 CG ASP A 26 9.238 7.714 0.692 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.877 6.893 1.385 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.472 7.918 -0.517 1.00 0.00 O ATOM 0 H ASP A 26 5.865 9.133 2.446 1.00 0.00 H new ATOM 0 HA ASP A 26 7.384 6.634 2.119 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.414 8.827 0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.536 9.397 1.810 1.00 0.00 H new ATOM 372 N HIS A 27 8.454 6.675 4.340 1.00 0.00 N ATOM 373 CA HIS A 27 9.138 6.661 5.628 1.00 0.00 C ATOM 374 C HIS A 27 10.570 7.170 5.488 1.00 0.00 C ATOM 375 O HIS A 27 11.003 8.045 6.237 1.00 0.00 O ATOM 376 CB HIS A 27 9.142 5.249 6.212 1.00 0.00 C ATOM 377 CG HIS A 27 7.878 4.895 6.935 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.550 5.410 8.170 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.859 4.074 6.587 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.384 4.920 8.553 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.944 4.108 7.610 1.00 0.00 N ATOM 0 H HIS A 27 8.288 5.751 3.940 1.00 0.00 H new ATOM 0 HA HIS A 27 8.599 7.324 6.305 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.303 4.532 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.983 5.151 6.899 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.781 3.500 5.676 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.877 5.146 9.480 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.066 3.590 7.637 1.00 0.00 H new ATOM 389 N ASN A 28 11.299 6.616 4.525 1.00 0.00 N ATOM 390 CA ASN A 28 12.682 7.013 4.288 1.00 0.00 C ATOM 391 C ASN A 28 12.768 8.491 3.921 1.00 0.00 C ATOM 392 O ASN A 28 13.568 9.237 4.486 1.00 0.00 O ATOM 393 CB ASN A 28 13.296 6.163 3.175 1.00 0.00 C ATOM 394 CG ASN A 28 13.516 4.724 3.601 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.262 4.451 4.543 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.867 3.795 2.909 1.00 0.00 N ATOM 0 H ASN A 28 10.955 5.891 3.896 1.00 0.00 H new ATOM 0 HA ASN A 28 13.242 6.852 5.209 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.643 6.185 2.303 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.248 6.599 2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.976 2.810 3.150 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.259 4.066 2.136 1.00 0.00 H new ATOM 403 N ARG A 29 11.939 8.908 2.970 1.00 0.00 N ATOM 404 CA ARG A 29 11.921 10.296 2.525 1.00 0.00 C ATOM 405 C ARG A 29 11.131 11.168 3.497 1.00 0.00 C ATOM 406 O ARG A 29 11.344 12.378 3.576 1.00 0.00 O ATOM 407 CB ARG A 29 11.315 10.399 1.124 1.00 0.00 C ATOM 408 CG ARG A 29 12.335 10.246 0.007 1.00 0.00 C ATOM 409 CD ARG A 29 13.253 11.455 -0.079 1.00 0.00 C ATOM 410 NE ARG A 29 12.714 12.490 -0.957 1.00 0.00 N ATOM 411 CZ ARG A 29 13.404 13.556 -1.347 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.653 13.727 -0.939 1.00 0.00 N ATOM 413 NH2 ARG A 29 12.844 14.453 -2.149 1.00 0.00 N ATOM 0 H ARG A 29 11.270 8.304 2.492 1.00 0.00 H new ATOM 0 HA ARG A 29 12.950 10.654 2.495 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.548 9.633 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.819 11.364 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.929 9.348 0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.818 10.112 -0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.403 11.868 0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.231 11.142 -0.445 1.00 0.00 H new ATOM 0 HE ARG A 29 11.755 12.389 -1.289 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.087 13.039 -0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.180 14.547 -1.240 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.883 14.324 -2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.374 15.271 -2.448 1.00 0.00 H new ATOM 427 N ARG A 30 10.218 10.545 4.235 1.00 0.00 N ATOM 428 CA ARG A 30 9.395 11.265 5.200 1.00 0.00 C ATOM 429 C ARG A 30 8.558 12.337 4.509 1.00 0.00 C ATOM 430 O ARG A 30 8.431 13.457 5.004 1.00 0.00 O ATOM 431 CB ARG A 30 10.275 11.904 6.276 1.00 0.00 C ATOM 432 CG ARG A 30 10.811 10.911 7.294 1.00 0.00 C ATOM 433 CD ARG A 30 11.432 11.617 8.488 1.00 0.00 C ATOM 434 NE ARG A 30 12.314 10.736 9.249 1.00 0.00 N ATOM 435 CZ ARG A 30 13.143 11.163 10.194 1.00 0.00 C ATOM 436 NH1 ARG A 30 13.204 12.453 10.493 1.00 0.00 N ATOM 437 NH2 ARG A 30 13.915 10.299 10.841 1.00 0.00 N ATOM 0 H ARG A 30 10.029 9.544 4.183 1.00 0.00 H new ATOM 0 HA ARG A 30 8.720 10.549 5.670 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.114 12.407 5.795 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.700 12.670 6.796 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.002 10.264 7.633 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.555 10.270 6.821 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.996 12.484 8.143 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.642 11.989 9.140 1.00 0.00 H new ATOM 0 HE ARG A 30 12.292 9.737 9.043 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.613 13.120 9.997 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.842 12.779 11.219 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.872 9.306 10.612 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.552 10.628 11.567 1.00 0.00 H new ATOM 451 N THR A 31 7.988 11.986 3.360 1.00 0.00 N ATOM 452 CA THR A 31 7.164 12.917 2.600 1.00 0.00 C ATOM 453 C THR A 31 5.877 12.253 2.126 1.00 0.00 C ATOM 454 O THR A 31 5.747 11.029 2.163 1.00 0.00 O ATOM 455 CB THR A 31 7.923 13.470 1.379 1.00 0.00 C ATOM 456 OG1 THR A 31 7.129 14.460 0.715 1.00 0.00 O ATOM 457 CG2 THR A 31 8.269 12.353 0.405 1.00 0.00 C ATOM 0 H THR A 31 8.082 11.063 2.936 1.00 0.00 H new ATOM 0 HA THR A 31 6.918 13.741 3.270 1.00 0.00 H new ATOM 0 HB THR A 31 8.850 13.924 1.730 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.620 14.808 -0.059 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.804 12.768 -0.449 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.898 11.616 0.905 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.353 11.874 0.061 1.00 0.00 H new ATOM 465 N THR A 32 4.927 13.067 1.678 1.00 0.00 N ATOM 466 CA THR A 32 3.648 12.558 1.196 1.00 0.00 C ATOM 467 C THR A 32 3.383 13.004 -0.237 1.00 0.00 C ATOM 468 O THR A 32 3.464 14.191 -0.555 1.00 0.00 O ATOM 469 CB THR A 32 2.484 13.026 2.090 1.00 0.00 C ATOM 470 OG1 THR A 32 2.581 14.436 2.323 1.00 0.00 O ATOM 471 CG2 THR A 32 2.492 12.286 3.420 1.00 0.00 C ATOM 0 H THR A 32 5.019 14.082 1.639 1.00 0.00 H new ATOM 0 HA THR A 32 3.708 11.470 1.230 1.00 0.00 H new ATOM 0 HB THR A 32 1.549 12.807 1.575 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.786 14.893 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.661 12.633 4.034 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.389 11.216 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.432 12.479 3.938 1.00 0.00 H new ATOM 479 N THR A 33 3.066 12.044 -1.101 1.00 0.00 N ATOM 480 CA THR A 33 2.791 12.338 -2.502 1.00 0.00 C ATOM 481 C THR A 33 1.624 11.505 -3.019 1.00 0.00 C ATOM 482 O THR A 33 1.453 10.349 -2.629 1.00 0.00 O ATOM 483 CB THR A 33 4.025 12.077 -3.385 1.00 0.00 C ATOM 484 OG1 THR A 33 3.750 12.459 -4.736 1.00 0.00 O ATOM 485 CG2 THR A 33 4.421 10.608 -3.339 1.00 0.00 C ATOM 0 H THR A 33 2.993 11.057 -0.855 1.00 0.00 H new ATOM 0 HA THR A 33 2.532 13.395 -2.558 1.00 0.00 H new ATOM 0 HB THR A 33 4.853 12.673 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.540 12.291 -5.291 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.295 10.447 -3.970 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.658 10.327 -2.313 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.594 9.997 -3.701 1.00 0.00 H new ATOM 493 N TYR A 34 0.824 12.097 -3.899 1.00 0.00 N ATOM 494 CA TYR A 34 -0.328 11.408 -4.469 1.00 0.00 C ATOM 495 C TYR A 34 0.073 10.599 -5.698 1.00 0.00 C ATOM 496 O TYR A 34 -0.499 9.544 -5.973 1.00 0.00 O ATOM 497 CB TYR A 34 -1.418 12.416 -4.840 1.00 0.00 C ATOM 498 CG TYR A 34 -2.159 12.975 -3.646 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.949 12.158 -2.849 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.066 14.322 -3.316 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.629 12.664 -1.759 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.741 14.837 -2.227 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.521 14.005 -1.451 1.00 0.00 C ATOM 504 OH TYR A 34 -4.195 14.514 -0.364 1.00 0.00 O ATOM 0 H TYR A 34 0.952 13.052 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.717 10.721 -3.717 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.967 13.239 -5.394 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.133 11.936 -5.508 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.033 11.108 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.456 14.976 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.242 12.014 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.659 15.886 -1.984 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.012 15.473 -0.285 1.00 0.00 H new ATOM 514 N ILE A 35 1.061 11.101 -6.431 1.00 0.00 N ATOM 515 CA ILE A 35 1.540 10.424 -7.630 1.00 0.00 C ATOM 516 C ILE A 35 2.235 9.112 -7.280 1.00 0.00 C ATOM 517 O ILE A 35 3.246 9.101 -6.578 1.00 0.00 O ATOM 518 CB ILE A 35 2.516 11.312 -8.424 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.811 12.585 -8.898 1.00 0.00 C ATOM 520 CG2 ILE A 35 3.088 10.545 -9.607 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.430 12.337 -9.463 1.00 0.00 C ATOM 0 H ILE A 35 1.545 11.973 -6.216 1.00 0.00 H new ATOM 0 HA ILE A 35 0.665 10.216 -8.246 1.00 0.00 H new ATOM 0 HB ILE A 35 3.339 11.597 -7.769 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.733 13.280 -8.062 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.424 13.068 -9.658 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.776 11.186 -10.158 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.622 9.665 -9.247 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.277 10.233 -10.265 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.009 13.283 -9.779 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.502 11.667 -10.320 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.200 11.882 -8.698 1.00 0.00 H new ATOM 533 N ASP A 36 1.686 8.009 -7.776 1.00 0.00 N ATOM 534 CA ASP A 36 2.253 6.691 -7.518 1.00 0.00 C ATOM 535 C ASP A 36 3.609 6.540 -8.201 1.00 0.00 C ATOM 536 O ASP A 36 3.723 6.588 -9.426 1.00 0.00 O ATOM 537 CB ASP A 36 1.300 5.597 -8.004 1.00 0.00 C ATOM 538 CG ASP A 36 1.410 4.327 -7.184 1.00 0.00 C ATOM 539 OD1 ASP A 36 2.124 4.342 -6.160 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.781 3.318 -7.566 1.00 0.00 O ATOM 0 H ASP A 36 0.849 8.001 -8.359 1.00 0.00 H new ATOM 0 HA ASP A 36 2.394 6.588 -6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.275 5.966 -7.961 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.514 5.371 -9.049 1.00 0.00 H new