USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 Set 1.1: A 22 CYS SG : rot -141:sc= -0.376 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.215 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -4.27! K(o=-3.8!,f=-1.6) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.675 K(o=-3.8,f=-8.3!) USER MOD Set 2.1: A 11 CYS SG : rot -10:sc= 0.225 USER MOD Set 2.2: A 14 CYS SG : rot 174:sc= -0.933 USER MOD Set 2.3: A 31 CYS SG : rot -84:sc= 1.2 USER MOD Set 2.4: A 34 CYS SG : rot 87:sc= -1.75 USER MOD Single : A 12 CYS SG : rot -37:sc= 0.288 USER MOD Single : A 15 ASN : amide:sc= -1.55 X(o=-1.6,f=-1.3) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -3.91! K(o=-3.9!,f=-0.7) USER MOD Single : A 45 LYS NZ :NH3+ -154:sc=-0.000681 (180deg=-0.771) USER MOD Single : A 48 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.24) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0144 USER MOD Single : A 50 SER OG : rot 39:sc= 0.799 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.400 -9.014 7.927 1.00 0.00 N ATOM 86 CA PRO A 9 -7.901 -8.251 6.780 1.00 0.00 C ATOM 87 C PRO A 9 -8.253 -6.814 7.148 1.00 0.00 C ATOM 88 O PRO A 9 -8.261 -5.929 6.293 1.00 0.00 O ATOM 89 CB PRO A 9 -9.159 -9.020 6.365 1.00 0.00 C ATOM 90 CG PRO A 9 -9.606 -9.713 7.606 1.00 0.00 C ATOM 91 CD PRO A 9 -8.353 -10.047 8.367 1.00 0.00 C ATOM 0 HA PRO A 9 -7.155 -8.167 5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.929 -8.346 5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.943 -9.733 5.569 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.262 -9.073 8.196 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.170 -10.615 7.368 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.516 -10.011 9.444 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.996 -11.050 8.132 1.00 0.00 H new ATOM 99 N TRP A 10 -8.542 -6.589 8.425 1.00 0.00 N ATOM 100 CA TRP A 10 -8.894 -5.258 8.906 1.00 0.00 C ATOM 101 C TRP A 10 -7.711 -4.604 9.611 1.00 0.00 C ATOM 102 O TRP A 10 -6.649 -5.211 9.756 1.00 0.00 O ATOM 103 CB TRP A 10 -10.090 -5.336 9.855 1.00 0.00 C ATOM 104 CG TRP A 10 -10.147 -6.615 10.636 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.099 -7.261 11.227 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.311 -7.402 10.907 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.542 -8.403 11.849 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.896 -8.512 11.669 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.665 -7.277 10.583 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.786 -9.488 12.109 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.547 -8.247 11.020 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.105 -9.340 11.777 1.00 0.00 C ATOM 0 H TRP A 10 -8.539 -7.311 9.146 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.163 -4.647 8.045 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.049 -4.496 10.549 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.009 -5.229 9.279 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.073 -6.924 11.208 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.957 -9.063 12.362 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.016 -6.437 10.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.447 -10.332 12.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.595 -8.161 10.774 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.820 -10.080 12.105 1.00 0.00 H new ATOM 123 N CYS A 11 -7.900 -3.364 10.048 1.00 0.00 N ATOM 124 CA CYS A 11 -6.849 -2.627 10.739 1.00 0.00 C ATOM 125 C CYS A 11 -6.190 -3.493 11.808 1.00 0.00 C ATOM 126 O CYS A 11 -6.871 -4.141 12.604 1.00 0.00 O ATOM 127 CB CYS A 11 -7.420 -1.358 11.375 1.00 0.00 C ATOM 128 SG CYS A 11 -6.161 -0.258 12.098 1.00 0.00 S ATOM 0 H CYS A 11 -8.772 -2.848 9.936 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.093 -2.348 10.005 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.979 -0.806 10.620 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.129 -1.642 12.153 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.014 -0.869 12.123 1.00 0.00 H new ATOM 133 N CYS A 12 -4.861 -3.499 11.820 1.00 0.00 N ATOM 134 CA CYS A 12 -4.109 -4.286 12.792 1.00 0.00 C ATOM 135 C CYS A 12 -4.215 -3.675 14.185 1.00 0.00 C ATOM 136 O CYS A 12 -3.624 -4.179 15.141 1.00 0.00 O ATOM 137 CB CYS A 12 -2.641 -4.382 12.374 1.00 0.00 C ATOM 138 SG CYS A 12 -1.639 -5.446 13.438 1.00 0.00 S ATOM 0 H CYS A 12 -4.283 -2.968 11.169 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.537 -5.288 12.821 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.589 -4.756 11.352 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.209 -3.381 12.369 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.025 -5.312 14.672 1.00 0.00 H new ATOM 144 N ILE A 13 -4.970 -2.587 14.293 1.00 0.00 N ATOM 145 CA ILE A 13 -5.153 -1.908 15.569 1.00 0.00 C ATOM 146 C ILE A 13 -6.545 -2.166 16.135 1.00 0.00 C ATOM 147 O ILE A 13 -6.693 -2.767 17.200 1.00 0.00 O ATOM 148 CB ILE A 13 -4.939 -0.389 15.434 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.519 -0.093 14.945 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.202 0.304 16.763 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.489 -0.081 16.053 1.00 0.00 C ATOM 0 H ILE A 13 -5.465 -2.157 13.512 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.406 -2.313 16.252 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.645 -0.002 14.699 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.235 -0.840 14.204 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.511 0.874 14.442 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.046 1.377 16.651 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.230 0.117 17.074 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.518 -0.085 17.518 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.506 0.135 15.634 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.749 0.686 16.783 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.469 -1.055 16.542 1.00 0.00 H new ATOM 163 N CYS A 14 -7.564 -1.708 15.416 1.00 0.00 N ATOM 164 CA CYS A 14 -8.946 -1.890 15.844 1.00 0.00 C ATOM 165 C CYS A 14 -9.554 -3.135 15.205 1.00 0.00 C ATOM 166 O CYS A 14 -10.400 -3.800 15.801 1.00 0.00 O ATOM 167 CB CYS A 14 -9.779 -0.659 15.483 1.00 0.00 C ATOM 168 SG CYS A 14 -9.492 -0.034 13.796 1.00 0.00 S ATOM 0 H CYS A 14 -7.459 -1.208 14.533 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.951 -2.020 16.926 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.835 -0.904 15.593 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.560 0.136 16.196 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.327 0.930 13.542 1.00 0.00 H new ATOM 173 N ASN A 15 -9.117 -3.442 13.988 1.00 0.00 N ATOM 174 CA ASN A 15 -9.618 -4.607 13.268 1.00 0.00 C ATOM 175 C ASN A 15 -11.051 -4.379 12.795 1.00 0.00 C ATOM 176 O ASN A 15 -11.861 -5.305 12.770 1.00 0.00 O ATOM 177 CB ASN A 15 -9.555 -5.850 14.158 1.00 0.00 C ATOM 178 CG ASN A 15 -8.331 -5.858 15.053 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.441 -5.774 16.276 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.155 -5.961 14.444 1.00 0.00 N ATOM 0 H ASN A 15 -8.417 -2.901 13.480 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.985 -4.762 12.394 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.453 -5.898 14.774 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.550 -6.742 13.532 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.296 -5.973 14.993 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.111 -6.028 13.427 1.00 0.00 H new ATOM 187 N GLU A 16 -11.355 -3.140 12.421 1.00 0.00 N ATOM 188 CA GLU A 16 -12.690 -2.791 11.949 1.00 0.00 C ATOM 189 C GLU A 16 -12.736 -2.756 10.424 1.00 0.00 C ATOM 190 O GLU A 16 -13.579 -3.403 9.803 1.00 0.00 O ATOM 191 CB GLU A 16 -13.116 -1.434 12.514 1.00 0.00 C ATOM 192 CG GLU A 16 -12.340 -0.263 11.936 1.00 0.00 C ATOM 193 CD GLU A 16 -12.594 1.032 12.684 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.777 1.393 12.857 1.00 0.00 O ATOM 195 OE2 GLU A 16 -11.612 1.683 13.095 1.00 0.00 O ATOM 0 H GLU A 16 -10.696 -2.362 12.436 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.383 -3.556 12.299 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.178 -1.286 12.320 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.989 -1.444 13.596 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.274 -0.490 11.962 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.613 -0.133 10.889 1.00 0.00 H new ATOM 202 N ASP A 17 -11.824 -1.995 9.828 1.00 0.00 N ATOM 203 CA ASP A 17 -11.760 -1.875 8.376 1.00 0.00 C ATOM 204 C ASP A 17 -10.465 -1.193 7.944 1.00 0.00 C ATOM 205 O ASP A 17 -10.315 0.020 8.084 1.00 0.00 O ATOM 206 CB ASP A 17 -12.964 -1.089 7.854 1.00 0.00 C ATOM 207 CG ASP A 17 -13.243 0.155 8.674 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.391 1.067 8.675 1.00 0.00 O ATOM 209 OD2 ASP A 17 -14.313 0.215 9.315 1.00 0.00 O ATOM 0 H ASP A 17 -11.119 -1.452 10.328 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.780 -2.879 7.952 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.787 -0.805 6.817 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.845 -1.731 7.862 1.00 0.00 H new ATOM 214 N ALA A 18 -9.534 -1.982 7.419 1.00 0.00 N ATOM 215 CA ALA A 18 -8.253 -1.455 6.966 1.00 0.00 C ATOM 216 C ALA A 18 -8.396 -0.741 5.626 1.00 0.00 C ATOM 217 O ALA A 18 -9.036 -1.249 4.705 1.00 0.00 O ATOM 218 CB ALA A 18 -7.227 -2.574 6.863 1.00 0.00 C ATOM 0 H ALA A 18 -9.643 -2.989 7.297 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.908 -0.728 7.701 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.275 -2.165 6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.095 -3.037 7.841 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.575 -3.322 6.151 1.00 0.00 H new ATOM 224 N THR A 19 -7.796 0.441 5.523 1.00 0.00 N ATOM 225 CA THR A 19 -7.858 1.226 4.297 1.00 0.00 C ATOM 226 C THR A 19 -6.462 1.528 3.766 1.00 0.00 C ATOM 227 O THR A 19 -6.307 2.112 2.692 1.00 0.00 O ATOM 228 CB THR A 19 -8.610 2.553 4.516 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.924 3.349 5.489 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.037 2.297 4.977 1.00 0.00 C ATOM 0 H THR A 19 -7.261 0.876 6.275 1.00 0.00 H new ATOM 0 HA THR A 19 -8.400 0.626 3.566 1.00 0.00 H new ATOM 0 HB THR A 19 -8.643 3.088 3.567 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.407 4.191 5.622 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.548 3.248 5.125 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.565 1.716 4.221 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.022 1.743 5.916 1.00 0.00 H new ATOM 238 N LEU A 20 -5.447 1.126 4.523 1.00 0.00 N ATOM 239 CA LEU A 20 -4.061 1.353 4.127 1.00 0.00 C ATOM 240 C LEU A 20 -3.189 0.154 4.484 1.00 0.00 C ATOM 241 O LEU A 20 -3.513 -0.613 5.391 1.00 0.00 O ATOM 242 CB LEU A 20 -3.517 2.613 4.804 1.00 0.00 C ATOM 243 CG LEU A 20 -4.403 3.856 4.721 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.152 4.771 5.909 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.163 4.597 3.414 1.00 0.00 C ATOM 0 H LEU A 20 -5.557 0.642 5.414 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.035 1.488 3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.339 2.388 5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.550 2.851 4.361 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.445 3.538 4.748 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.792 5.650 5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.377 4.238 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.107 5.082 5.915 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.802 5.479 3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.119 4.903 3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.396 3.941 2.576 1.00 0.00 H new ATOM 257 N ARG A 21 -2.082 -0.001 3.766 1.00 0.00 N ATOM 258 CA ARG A 21 -1.163 -1.107 4.008 1.00 0.00 C ATOM 259 C ARG A 21 0.274 -0.605 4.120 1.00 0.00 C ATOM 260 O ARG A 21 0.883 -0.205 3.127 1.00 0.00 O ATOM 261 CB ARG A 21 -1.267 -2.140 2.884 1.00 0.00 C ATOM 262 CG ARG A 21 -0.362 -3.345 3.079 1.00 0.00 C ATOM 263 CD ARG A 21 -0.681 -4.448 2.081 1.00 0.00 C ATOM 264 NE ARG A 21 -0.024 -5.705 2.426 1.00 0.00 N ATOM 265 CZ ARG A 21 -0.428 -6.891 1.985 1.00 0.00 C ATOM 266 NH1 ARG A 21 -1.480 -6.980 1.184 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.222 -7.991 2.344 1.00 0.00 N ATOM 0 H ARG A 21 -1.799 0.625 3.012 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.441 -1.577 4.951 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.300 -2.480 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.020 -1.660 1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.679 -3.042 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.476 -3.727 4.094 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.759 -4.601 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.368 -4.137 1.084 1.00 0.00 H new ATOM 0 HE ARG A 21 0.790 -5.671 3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.981 -6.137 0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.788 -7.892 0.847 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.033 -7.926 2.959 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.089 -8.901 2.005 1.00 0.00 H new ATOM 281 N CYS A 22 0.810 -0.629 5.335 1.00 0.00 N ATOM 282 CA CYS A 22 2.174 -0.176 5.579 1.00 0.00 C ATOM 283 C CYS A 22 3.186 -1.216 5.105 1.00 0.00 C ATOM 284 O CYS A 22 3.142 -2.373 5.521 1.00 0.00 O ATOM 285 CB CYS A 22 2.381 0.111 7.068 1.00 0.00 C ATOM 286 SG CYS A 22 4.022 0.789 7.474 1.00 0.00 S ATOM 0 H CYS A 22 0.320 -0.958 6.167 1.00 0.00 H new ATOM 0 HA CYS A 22 2.331 0.743 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.617 0.813 7.401 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.232 -0.812 7.629 1.00 0.00 H new ATOM 0 HG CYS A 22 4.436 0.281 8.597 1.00 0.00 H new ATOM 291 N ALA A 23 4.095 -0.794 4.232 1.00 0.00 N ATOM 292 CA ALA A 23 5.118 -1.687 3.703 1.00 0.00 C ATOM 293 C ALA A 23 6.263 -1.860 4.696 1.00 0.00 C ATOM 294 O ALA A 23 6.888 -2.917 4.759 1.00 0.00 O ATOM 295 CB ALA A 23 5.643 -1.161 2.376 1.00 0.00 C ATOM 0 H ALA A 23 4.144 0.161 3.876 1.00 0.00 H new ATOM 0 HA ALA A 23 4.663 -2.664 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.406 -1.838 1.993 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.823 -1.096 1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.076 -0.172 2.523 1.00 0.00 H new ATOM 301 N GLY A 24 6.532 -0.813 5.470 1.00 0.00 N ATOM 302 CA GLY A 24 7.602 -0.869 6.449 1.00 0.00 C ATOM 303 C GLY A 24 7.231 -1.692 7.666 1.00 0.00 C ATOM 304 O GLY A 24 8.097 -2.076 8.453 1.00 0.00 O ATOM 0 H GLY A 24 6.028 0.073 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.493 -1.293 5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.857 0.143 6.763 1.00 0.00 H new ATOM 308 N CYS A 25 5.940 -1.964 7.824 1.00 0.00 N ATOM 309 CA CYS A 25 5.455 -2.745 8.955 1.00 0.00 C ATOM 310 C CYS A 25 5.065 -4.154 8.517 1.00 0.00 C ATOM 311 O CYS A 25 4.211 -4.792 9.131 1.00 0.00 O ATOM 312 CB CYS A 25 4.255 -2.051 9.604 1.00 0.00 C ATOM 313 SG CYS A 25 4.704 -0.823 10.873 1.00 0.00 S ATOM 0 H CYS A 25 5.210 -1.655 7.182 1.00 0.00 H new ATOM 0 HA CYS A 25 6.262 -2.820 9.684 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.670 -1.558 8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.612 -2.807 10.056 1.00 0.00 H new ATOM 0 HG CYS A 25 3.624 -0.289 11.362 1.00 0.00 H new ATOM 318 N ASP A 26 5.698 -4.631 7.451 1.00 0.00 N ATOM 319 CA ASP A 26 5.419 -5.965 6.930 1.00 0.00 C ATOM 320 C ASP A 26 4.029 -6.025 6.307 1.00 0.00 C ATOM 321 O ASP A 26 3.303 -7.004 6.476 1.00 0.00 O ATOM 322 CB ASP A 26 5.537 -7.006 8.045 1.00 0.00 C ATOM 323 CG ASP A 26 6.823 -6.864 8.836 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.877 -5.991 9.727 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.775 -7.625 8.563 1.00 0.00 O ATOM 0 H ASP A 26 6.407 -4.115 6.931 1.00 0.00 H new ATOM 0 HA ASP A 26 6.154 -6.187 6.156 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.686 -6.910 8.720 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.489 -8.005 7.612 1.00 0.00 H new ATOM 330 N GLY A 27 3.663 -4.970 5.584 1.00 0.00 N ATOM 331 CA GLY A 27 2.360 -4.922 4.947 1.00 0.00 C ATOM 332 C GLY A 27 1.225 -4.897 5.951 1.00 0.00 C ATOM 333 O GLY A 27 0.157 -5.458 5.705 1.00 0.00 O ATOM 0 H GLY A 27 4.246 -4.148 5.428 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.301 -4.037 4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.245 -5.788 4.295 1.00 0.00 H new ATOM 337 N ASP A 28 1.455 -4.245 7.085 1.00 0.00 N ATOM 338 CA ASP A 28 0.442 -4.149 8.131 1.00 0.00 C ATOM 339 C ASP A 28 -0.721 -3.270 7.682 1.00 0.00 C ATOM 340 O ASP A 28 -0.538 -2.095 7.361 1.00 0.00 O ATOM 341 CB ASP A 28 1.056 -3.587 9.414 1.00 0.00 C ATOM 342 CG ASP A 28 1.604 -4.674 10.318 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.243 -5.852 10.115 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.393 -4.347 11.229 1.00 0.00 O ATOM 0 H ASP A 28 2.333 -3.775 7.304 1.00 0.00 H new ATOM 0 HA ASP A 28 0.062 -5.151 8.328 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.857 -2.894 9.157 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.301 -3.015 9.954 1.00 0.00 H new ATOM 349 N LEU A 29 -1.917 -3.847 7.660 1.00 0.00 N ATOM 350 CA LEU A 29 -3.112 -3.117 7.249 1.00 0.00 C ATOM 351 C LEU A 29 -3.585 -2.181 8.356 1.00 0.00 C ATOM 352 O LEU A 29 -3.931 -2.623 9.452 1.00 0.00 O ATOM 353 CB LEU A 29 -4.229 -4.095 6.880 1.00 0.00 C ATOM 354 CG LEU A 29 -3.874 -5.158 5.840 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.036 -6.119 5.640 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.486 -4.506 4.521 1.00 0.00 C ATOM 0 H LEU A 29 -2.086 -4.818 7.922 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.859 -2.517 6.375 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.557 -4.600 7.789 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.079 -3.522 6.509 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.019 -5.726 6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.765 -6.868 4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.267 -6.612 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.910 -5.566 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.237 -5.278 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.321 -3.913 4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.622 -3.860 4.675 1.00 0.00 H new ATOM 368 N TYR A 30 -3.600 -0.886 8.062 1.00 0.00 N ATOM 369 CA TYR A 30 -4.032 0.114 9.032 1.00 0.00 C ATOM 370 C TYR A 30 -5.234 0.895 8.511 1.00 0.00 C ATOM 371 O TYR A 30 -5.567 0.829 7.327 1.00 0.00 O ATOM 372 CB TYR A 30 -2.884 1.074 9.350 1.00 0.00 C ATOM 373 CG TYR A 30 -1.892 0.522 10.349 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.135 0.600 11.715 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.712 -0.077 9.926 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.231 0.098 12.631 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.197 -0.583 10.835 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.067 -0.494 12.186 1.00 0.00 C ATOM 379 OH TYR A 30 0.837 -0.996 13.095 1.00 0.00 O ATOM 0 H TYR A 30 -3.318 -0.504 7.159 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.327 -0.404 9.944 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.359 1.318 8.426 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.297 2.005 9.737 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.046 1.061 12.067 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.502 -0.148 8.869 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.434 0.169 13.689 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.110 -1.046 10.490 1.00 0.00 H new ATOM 0 HH TYR A 30 1.602 -1.380 12.618 1.00 0.00 H new ATOM 389 N CYS A 31 -5.882 1.636 9.404 1.00 0.00 N ATOM 390 CA CYS A 31 -7.047 2.431 9.037 1.00 0.00 C ATOM 391 C CYS A 31 -6.656 3.885 8.786 1.00 0.00 C ATOM 392 O CYS A 31 -5.474 4.226 8.766 1.00 0.00 O ATOM 393 CB CYS A 31 -8.106 2.360 10.139 1.00 0.00 C ATOM 394 SG CYS A 31 -7.488 2.799 11.795 1.00 0.00 S ATOM 0 H CYS A 31 -5.619 1.702 10.387 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.461 2.020 8.116 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.928 3.028 9.881 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.514 1.350 10.171 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.928 1.759 12.339 1.00 0.00 H new ATOM 399 N ALA A 32 -7.659 4.737 8.596 1.00 0.00 N ATOM 400 CA ALA A 32 -7.421 6.153 8.348 1.00 0.00 C ATOM 401 C ALA A 32 -7.245 6.917 9.656 1.00 0.00 C ATOM 402 O ALA A 32 -6.907 8.101 9.654 1.00 0.00 O ATOM 403 CB ALA A 32 -8.563 6.747 7.537 1.00 0.00 C ATOM 0 H ALA A 32 -8.644 4.471 8.609 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.498 6.246 7.776 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.371 7.805 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.640 6.227 6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.497 6.635 8.088 1.00 0.00 H new ATOM 409 N ARG A 33 -7.477 6.233 10.771 1.00 0.00 N ATOM 410 CA ARG A 33 -7.346 6.848 12.087 1.00 0.00 C ATOM 411 C ARG A 33 -6.067 6.387 12.778 1.00 0.00 C ATOM 412 O ARG A 33 -5.070 7.110 12.809 1.00 0.00 O ATOM 413 CB ARG A 33 -8.559 6.508 12.955 1.00 0.00 C ATOM 414 CG ARG A 33 -8.480 7.080 14.361 1.00 0.00 C ATOM 415 CD ARG A 33 -7.893 6.075 15.340 1.00 0.00 C ATOM 416 NE ARG A 33 -8.283 6.360 16.718 1.00 0.00 N ATOM 417 CZ ARG A 33 -8.535 5.418 17.620 1.00 0.00 C ATOM 418 NH1 ARG A 33 -8.438 4.137 17.291 1.00 0.00 N ATOM 419 NH2 ARG A 33 -8.885 5.756 18.854 1.00 0.00 N ATOM 0 H ARG A 33 -7.757 5.252 10.790 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.296 7.928 11.952 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.460 6.883 12.469 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.658 5.424 13.018 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.868 7.982 14.354 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.476 7.373 14.692 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.223 5.072 15.070 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.806 6.085 15.262 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.366 7.336 17.004 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.169 3.873 16.343 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.632 3.416 17.986 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.961 6.740 19.111 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.078 5.032 19.546 1.00 0.00 H new ATOM 433 N CYS A 34 -6.102 5.179 13.331 1.00 0.00 N ATOM 434 CA CYS A 34 -4.946 4.621 14.023 1.00 0.00 C ATOM 435 C CYS A 34 -3.653 4.975 13.295 1.00 0.00 C ATOM 436 O CYS A 34 -2.618 5.205 13.921 1.00 0.00 O ATOM 437 CB CYS A 34 -5.080 3.101 14.139 1.00 0.00 C ATOM 438 SG CYS A 34 -6.621 2.549 14.937 1.00 0.00 S ATOM 0 H CYS A 34 -6.918 4.568 13.313 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.909 5.053 15.023 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.024 2.665 13.142 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.232 2.714 14.704 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.561 2.452 14.045 1.00 0.00 H new ATOM 443 N PHE A 35 -3.720 5.016 11.968 1.00 0.00 N ATOM 444 CA PHE A 35 -2.554 5.341 11.153 1.00 0.00 C ATOM 445 C PHE A 35 -2.169 6.808 11.317 1.00 0.00 C ATOM 446 O PHE A 35 -1.076 7.125 11.788 1.00 0.00 O ATOM 447 CB PHE A 35 -2.835 5.037 9.680 1.00 0.00 C ATOM 448 CG PHE A 35 -1.642 5.237 8.790 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.598 4.325 8.792 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.565 6.336 7.949 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.501 4.507 7.974 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.468 6.523 7.129 1.00 0.00 C ATOM 453 CZ PHE A 35 0.565 5.607 7.140 1.00 0.00 C ATOM 0 H PHE A 35 -4.569 4.828 11.434 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.721 4.725 11.491 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.178 4.006 9.589 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.648 5.675 9.334 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.644 3.462 9.440 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.371 7.054 7.934 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.309 3.790 7.987 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.419 7.385 6.480 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.422 5.750 6.498 1.00 0.00 H new ATOM 463 N ARG A 36 -3.073 7.699 10.923 1.00 0.00 N ATOM 464 CA ARG A 36 -2.827 9.133 11.024 1.00 0.00 C ATOM 465 C ARG A 36 -2.575 9.541 12.473 1.00 0.00 C ATOM 466 O ARG A 36 -2.165 10.668 12.747 1.00 0.00 O ATOM 467 CB ARG A 36 -4.015 9.916 10.462 1.00 0.00 C ATOM 468 CG ARG A 36 -5.266 9.824 11.320 1.00 0.00 C ATOM 469 CD ARG A 36 -6.369 10.731 10.796 1.00 0.00 C ATOM 470 NE ARG A 36 -6.036 12.144 10.953 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.945 13.103 11.093 1.00 0.00 C ATOM 472 NH1 ARG A 36 -8.236 12.801 11.096 1.00 0.00 N ATOM 473 NH2 ARG A 36 -6.563 14.366 11.231 1.00 0.00 N ATOM 0 H ARG A 36 -3.982 7.453 10.531 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.937 9.366 10.439 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.732 10.964 10.358 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.243 9.546 9.462 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.620 8.793 11.340 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.025 10.098 12.347 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.546 10.515 9.742 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.297 10.516 11.326 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.051 12.410 10.955 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.533 11.831 10.991 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.932 13.539 11.204 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.571 14.602 11.230 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.262 15.101 11.338 1.00 0.00 H new ATOM 487 N GLU A 37 -2.824 8.616 13.395 1.00 0.00 N ATOM 488 CA GLU A 37 -2.626 8.880 14.815 1.00 0.00 C ATOM 489 C GLU A 37 -1.165 8.675 15.207 1.00 0.00 C ATOM 490 O GLU A 37 -0.560 9.527 15.856 1.00 0.00 O ATOM 491 CB GLU A 37 -3.524 7.972 15.656 1.00 0.00 C ATOM 492 CG GLU A 37 -4.986 8.385 15.648 1.00 0.00 C ATOM 493 CD GLU A 37 -5.261 9.576 16.546 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.365 9.381 17.775 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.372 10.702 16.019 1.00 0.00 O ATOM 0 H GLU A 37 -3.163 7.678 13.184 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.893 9.919 15.006 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.442 6.950 15.286 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.162 7.968 16.684 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.286 8.627 14.628 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.599 7.543 15.969 1.00 0.00 H new ATOM 502 N GLY A 38 -0.606 7.536 14.809 1.00 0.00 N ATOM 503 CA GLY A 38 0.778 7.238 15.128 1.00 0.00 C ATOM 504 C GLY A 38 1.686 7.335 13.919 1.00 0.00 C ATOM 505 O GLY A 38 2.820 7.805 14.020 1.00 0.00 O ATOM 0 H GLY A 38 -1.087 6.815 14.272 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.127 7.928 15.897 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.843 6.234 15.547 1.00 0.00 H new ATOM 509 N HIS A 39 1.188 6.887 12.770 1.00 0.00 N ATOM 510 CA HIS A 39 1.964 6.925 11.535 1.00 0.00 C ATOM 511 C HIS A 39 1.960 8.327 10.933 1.00 0.00 C ATOM 512 O HIS A 39 1.839 8.492 9.720 1.00 0.00 O ATOM 513 CB HIS A 39 1.403 5.923 10.525 1.00 0.00 C ATOM 514 CG HIS A 39 1.854 4.515 10.765 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.111 3.597 11.476 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.980 3.869 10.382 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.760 2.448 11.521 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.898 2.586 10.864 1.00 0.00 N ATOM 0 H HIS A 39 0.252 6.494 12.669 1.00 0.00 H new ATOM 0 HA HIS A 39 2.993 6.654 11.773 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.314 5.958 10.558 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.702 6.225 9.521 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.792 4.285 9.805 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.419 1.548 12.011 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.601 1.858 10.736 1.00 0.00 H new ATOM 526 N ASP A 40 2.093 9.333 11.790 1.00 0.00 N ATOM 527 CA ASP A 40 2.106 10.722 11.344 1.00 0.00 C ATOM 528 C ASP A 40 3.242 11.495 12.005 1.00 0.00 C ATOM 529 O ASP A 40 3.381 12.702 11.810 1.00 0.00 O ATOM 530 CB ASP A 40 0.767 11.392 11.656 1.00 0.00 C ATOM 531 CG ASP A 40 0.540 12.643 10.831 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.105 12.733 9.721 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.202 13.534 11.295 1.00 0.00 O ATOM 0 H ASP A 40 2.193 9.213 12.798 1.00 0.00 H new ATOM 0 HA ASP A 40 2.265 10.730 10.266 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.042 10.685 11.469 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.730 11.647 12.715 1.00 0.00 H new ATOM 538 N ASN A 41 4.053 10.791 12.788 1.00 0.00 N ATOM 539 CA ASN A 41 5.177 11.412 13.480 1.00 0.00 C ATOM 540 C ASN A 41 6.444 10.578 13.317 1.00 0.00 C ATOM 541 O ASN A 41 7.521 11.112 13.052 1.00 0.00 O ATOM 542 CB ASN A 41 4.855 11.586 14.966 1.00 0.00 C ATOM 543 CG ASN A 41 5.142 10.333 15.770 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.916 10.360 16.727 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.519 9.226 15.383 1.00 0.00 N ATOM 0 H ASN A 41 3.953 9.790 12.959 1.00 0.00 H new ATOM 0 HA ASN A 41 5.349 12.392 13.035 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.440 12.414 15.367 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.804 11.854 15.078 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.674 8.352 15.885 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.886 9.250 14.584 1.00 0.00 H new ATOM 552 N PHE A 42 6.307 9.266 13.476 1.00 0.00 N ATOM 553 CA PHE A 42 7.440 8.357 13.347 1.00 0.00 C ATOM 554 C PHE A 42 8.173 8.586 12.028 1.00 0.00 C ATOM 555 O PHE A 42 7.851 9.508 11.279 1.00 0.00 O ATOM 556 CB PHE A 42 6.969 6.905 13.437 1.00 0.00 C ATOM 557 CG PHE A 42 8.018 5.965 13.960 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.508 6.102 15.249 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.513 4.946 13.164 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.473 5.240 15.733 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.479 4.080 13.642 1.00 0.00 C ATOM 562 CZ PHE A 42 9.959 4.227 14.929 1.00 0.00 C ATOM 0 H PHE A 42 5.422 8.808 13.695 1.00 0.00 H new ATOM 0 HA PHE A 42 8.131 8.558 14.166 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.093 6.855 14.084 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.654 6.572 12.448 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.131 6.892 15.882 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.140 4.826 12.158 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.847 5.358 16.739 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.858 3.290 13.010 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.713 3.551 15.306 1.00 0.00 H new ATOM 572 N ASP A 43 9.159 7.740 11.752 1.00 0.00 N ATOM 573 CA ASP A 43 9.938 7.848 10.524 1.00 0.00 C ATOM 574 C ASP A 43 9.147 7.322 9.331 1.00 0.00 C ATOM 575 O ASP A 43 9.676 6.585 8.498 1.00 0.00 O ATOM 576 CB ASP A 43 11.253 7.079 10.660 1.00 0.00 C ATOM 577 CG ASP A 43 12.270 7.815 11.510 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.857 8.494 12.474 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.478 7.712 11.212 1.00 0.00 O ATOM 0 H ASP A 43 9.438 6.972 12.362 1.00 0.00 H new ATOM 0 HA ASP A 43 10.159 8.902 10.354 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.055 6.102 11.101 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.672 6.903 9.669 1.00 0.00 H new ATOM 584 N LEU A 44 7.877 7.705 9.254 1.00 0.00 N ATOM 585 CA LEU A 44 7.012 7.271 8.163 1.00 0.00 C ATOM 586 C LEU A 44 7.618 7.634 6.811 1.00 0.00 C ATOM 587 O LEU A 44 7.183 7.138 5.770 1.00 0.00 O ATOM 588 CB LEU A 44 5.627 7.906 8.301 1.00 0.00 C ATOM 589 CG LEU A 44 4.862 7.575 9.582 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.238 6.190 10.086 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.131 8.625 10.651 1.00 0.00 C ATOM 0 H LEU A 44 7.424 8.315 9.934 1.00 0.00 H new ATOM 0 HA LEU A 44 6.915 6.187 8.218 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.738 8.988 8.237 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.021 7.597 7.449 1.00 0.00 H new ATOM 0 HG LEU A 44 3.796 7.580 9.357 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.683 5.972 10.999 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.993 5.448 9.326 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.307 6.157 10.295 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.578 8.373 11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.198 8.653 10.873 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.810 9.602 10.290 1.00 0.00 H new ATOM 603 N LYS A 45 8.625 8.500 6.832 1.00 0.00 N ATOM 604 CA LYS A 45 9.294 8.927 5.609 1.00 0.00 C ATOM 605 C LYS A 45 9.642 7.728 4.732 1.00 0.00 C ATOM 606 O LYS A 45 9.851 7.869 3.528 1.00 0.00 O ATOM 607 CB LYS A 45 10.564 9.711 5.945 1.00 0.00 C ATOM 608 CG LYS A 45 11.509 8.969 6.875 1.00 0.00 C ATOM 609 CD LYS A 45 12.832 9.702 7.026 1.00 0.00 C ATOM 610 CE LYS A 45 12.811 10.649 8.216 1.00 0.00 C ATOM 611 NZ LYS A 45 12.154 11.944 7.883 1.00 0.00 N ATOM 0 H LYS A 45 8.996 8.921 7.684 1.00 0.00 H new ATOM 0 HA LYS A 45 8.611 9.573 5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.090 9.948 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.285 10.659 6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.042 8.853 7.853 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.690 7.966 6.488 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.638 8.979 7.149 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.044 10.264 6.116 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.285 10.178 9.046 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.832 10.835 8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.523 12.691 8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 12.353 12.190 6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.127 11.857 8.018 1.00 0.00 H new ATOM 625 N GLU A 46 9.700 6.549 5.344 1.00 0.00 N ATOM 626 CA GLU A 46 10.021 5.327 4.618 1.00 0.00 C ATOM 627 C GLU A 46 8.810 4.400 4.549 1.00 0.00 C ATOM 628 O GLU A 46 8.609 3.696 3.559 1.00 0.00 O ATOM 629 CB GLU A 46 11.193 4.604 5.285 1.00 0.00 C ATOM 630 CG GLU A 46 12.500 5.376 5.222 1.00 0.00 C ATOM 631 CD GLU A 46 13.250 5.149 3.924 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.594 4.842 2.907 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.492 5.279 3.925 1.00 0.00 O ATOM 0 H GLU A 46 9.529 6.415 6.341 1.00 0.00 H new ATOM 0 HA GLU A 46 10.304 5.603 3.602 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.944 4.412 6.329 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.330 3.634 4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.295 6.440 5.337 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.133 5.081 6.059 1.00 0.00 H new ATOM 640 N HIS A 47 8.007 4.407 5.608 1.00 0.00 N ATOM 641 CA HIS A 47 6.815 3.567 5.668 1.00 0.00 C ATOM 642 C HIS A 47 5.851 3.911 4.537 1.00 0.00 C ATOM 643 O HIS A 47 4.906 4.678 4.727 1.00 0.00 O ATOM 644 CB HIS A 47 6.117 3.733 7.018 1.00 0.00 C ATOM 645 CG HIS A 47 6.907 3.195 8.171 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.434 2.212 9.015 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.147 3.506 8.617 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.347 1.944 9.931 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.396 2.716 9.712 1.00 0.00 N ATOM 0 H HIS A 47 8.159 4.984 6.435 1.00 0.00 H new ATOM 0 HA HIS A 47 7.125 2.528 5.553 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.918 4.791 7.187 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.151 3.229 6.983 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.521 1.762 8.943 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.816 4.239 8.191 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.252 1.217 10.724 1.00 0.00 H new ATOM 657 N GLN A 48 6.095 3.340 3.362 1.00 0.00 N ATOM 658 CA GLN A 48 5.249 3.589 2.202 1.00 0.00 C ATOM 659 C GLN A 48 3.960 2.777 2.285 1.00 0.00 C ATOM 660 O GLN A 48 3.987 1.546 2.286 1.00 0.00 O ATOM 661 CB GLN A 48 5.999 3.246 0.914 1.00 0.00 C ATOM 662 CG GLN A 48 7.243 4.092 0.691 1.00 0.00 C ATOM 663 CD GLN A 48 6.968 5.577 0.817 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.018 6.097 0.230 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.800 6.270 1.586 1.00 0.00 N ATOM 0 H GLN A 48 6.872 2.702 3.189 1.00 0.00 H new ATOM 0 HA GLN A 48 4.991 4.648 2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.284 2.194 0.939 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.326 3.374 0.066 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.007 3.805 1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.647 3.884 -0.300 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.574 5.799 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.665 7.274 1.709 1.00 0.00 H new ATOM 674 N THR A 49 2.830 3.475 2.354 1.00 0.00 N ATOM 675 CA THR A 49 1.531 2.820 2.438 1.00 0.00 C ATOM 676 C THR A 49 0.835 2.802 1.082 1.00 0.00 C ATOM 677 O THR A 49 1.380 3.281 0.088 1.00 0.00 O ATOM 678 CB THR A 49 0.617 3.516 3.464 1.00 0.00 C ATOM 679 OG1 THR A 49 0.791 4.936 3.391 1.00 0.00 O ATOM 680 CG2 THR A 49 0.920 3.035 4.874 1.00 0.00 C ATOM 0 H THR A 49 2.789 4.494 2.353 1.00 0.00 H new ATOM 0 HA THR A 49 1.714 1.795 2.762 1.00 0.00 H new ATOM 0 HB THR A 49 -0.416 3.264 3.226 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.205 5.371 4.045 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.262 3.541 5.580 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.758 1.959 4.934 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.958 3.260 5.120 1.00 0.00 H new ATOM 688 N SER A 50 -0.372 2.247 1.050 1.00 0.00 N ATOM 689 CA SER A 50 -1.142 2.165 -0.186 1.00 0.00 C ATOM 690 C SER A 50 -2.609 1.860 0.107 1.00 0.00 C ATOM 691 O SER A 50 -2.959 1.319 1.155 1.00 0.00 O ATOM 692 CB SER A 50 -0.560 1.088 -1.104 1.00 0.00 C ATOM 693 OG SER A 50 0.419 1.633 -1.971 1.00 0.00 O ATOM 0 H SER A 50 -0.838 1.848 1.865 1.00 0.00 H new ATOM 0 HA SER A 50 -1.082 3.131 -0.687 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.117 0.294 -0.503 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.359 0.635 -1.691 1.00 0.00 H new ATOM 0 HG SER A 50 0.952 2.298 -1.486 1.00 0.00 H new ATOM 699 N PRO A 51 -3.487 2.217 -0.842 1.00 0.00 N ATOM 700 CA PRO A 51 -4.929 1.992 -0.710 1.00 0.00 C ATOM 701 C PRO A 51 -5.295 0.514 -0.789 1.00 0.00 C ATOM 702 O PRO A 51 -5.675 0.014 -1.849 1.00 0.00 O ATOM 703 CB PRO A 51 -5.517 2.753 -1.901 1.00 0.00 C ATOM 704 CG PRO A 51 -4.417 2.793 -2.906 1.00 0.00 C ATOM 705 CD PRO A 51 -3.139 2.867 -2.117 1.00 0.00 C ATOM 0 HA PRO A 51 -5.307 2.327 0.256 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.398 2.248 -2.298 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.828 3.758 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.434 1.906 -3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.520 3.656 -3.564 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.324 2.349 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.818 3.898 -1.968 1.00 0.00 H new ATOM 713 N TYR A 52 -5.178 -0.181 0.337 1.00 0.00 N ATOM 714 CA TYR A 52 -5.495 -1.603 0.394 1.00 0.00 C ATOM 715 C TYR A 52 -6.992 -1.835 0.217 1.00 0.00 C ATOM 716 O TYR A 52 -7.790 -0.900 0.287 1.00 0.00 O ATOM 717 CB TYR A 52 -5.029 -2.197 1.724 1.00 0.00 C ATOM 718 CG TYR A 52 -5.458 -3.633 1.929 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.783 -4.675 1.306 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.537 -3.946 2.747 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.172 -5.988 1.490 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.931 -5.256 2.937 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.246 -6.274 2.307 1.00 0.00 C ATOM 724 OH TYR A 52 -6.635 -7.580 2.493 1.00 0.00 O ATOM 0 H TYR A 52 -4.866 0.217 1.223 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.970 -2.100 -0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.942 -2.140 1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.420 -1.590 2.540 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.940 -4.455 0.667 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -7.076 -3.152 3.242 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.638 -6.786 0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.772 -5.482 3.576 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.406 -7.609 3.097 1.00 0.00 H new