USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 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 126:sc= -0.693 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -6.24! C(o=-6.2!,f=-3.7!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.687 K(o=-6.2,f=-10!) USER MOD Set 2.1: A 11 CYS SG : rot 144:sc= 0.915 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -2.21 USER MOD Set 2.3: A 31 CYS SG : rot 171:sc= 1.62 USER MOD Set 2.4: A 34 CYS SG : rot 91:sc= -4.27! USER MOD Single : A 12 CYS SG : rot -36:sc= 0.0504 USER MOD Single : A 15 ASN : amide:sc= -6.36! C(o=-6.4!,f=-6.6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0636 USER MOD Single : A 30 TYR OH : rot 121:sc= 0.573 USER MOD Single : A 41 ASN : amide:sc= -4.16! C(o=-4.2!,f=-0.79!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.768 X(o=-0.77,f=-0.5) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0676 USER MOD Single : A 50 SER OG : rot 180:sc= -1.12 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.215 -8.847 7.616 1.00 0.00 N ATOM 86 CA PRO A 9 -7.923 -8.110 6.565 1.00 0.00 C ATOM 87 C PRO A 9 -8.293 -6.696 6.998 1.00 0.00 C ATOM 88 O PRO A 9 -8.392 -5.789 6.172 1.00 0.00 O ATOM 89 CB PRO A 9 -9.184 -8.946 6.334 1.00 0.00 C ATOM 90 CG PRO A 9 -9.402 -9.667 7.619 1.00 0.00 C ATOM 91 CD PRO A 9 -8.033 -9.933 8.182 1.00 0.00 C ATOM 0 HA PRO A 9 -7.310 -7.983 5.673 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.037 -8.315 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.051 -9.643 5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.997 -9.067 8.307 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.945 -10.598 7.457 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.035 -9.909 9.272 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.660 -10.913 7.886 1.00 0.00 H new ATOM 99 N TRP A 10 -8.497 -6.515 8.298 1.00 0.00 N ATOM 100 CA TRP A 10 -8.856 -5.210 8.841 1.00 0.00 C ATOM 101 C TRP A 10 -7.668 -4.568 9.549 1.00 0.00 C ATOM 102 O TRP A 10 -6.581 -5.145 9.605 1.00 0.00 O ATOM 103 CB TRP A 10 -10.032 -5.343 9.810 1.00 0.00 C ATOM 104 CG TRP A 10 -10.028 -6.633 10.574 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.956 -7.226 11.177 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.150 -7.490 10.813 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.343 -8.400 11.777 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.684 -8.584 11.569 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.502 -7.440 10.464 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.524 -9.616 11.979 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.334 -8.465 10.872 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.843 -9.541 11.623 1.00 0.00 C ATOM 0 H TRP A 10 -8.420 -7.255 8.995 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.150 -4.568 8.010 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.009 -4.512 10.514 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.965 -5.262 9.252 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.951 -6.830 11.182 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.731 -9.032 12.293 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.890 -6.615 9.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.148 -10.447 12.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.381 -8.436 10.607 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.519 -10.327 11.927 1.00 0.00 H new ATOM 123 N CYS A 11 -7.880 -3.372 10.088 1.00 0.00 N ATOM 124 CA CYS A 11 -6.827 -2.652 10.792 1.00 0.00 C ATOM 125 C CYS A 11 -6.224 -3.514 11.898 1.00 0.00 C ATOM 126 O CYS A 11 -6.947 -4.140 12.675 1.00 0.00 O ATOM 127 CB CYS A 11 -7.376 -1.354 11.385 1.00 0.00 C ATOM 128 SG CYS A 11 -6.107 -0.283 12.134 1.00 0.00 S ATOM 0 H CYS A 11 -8.773 -2.881 10.050 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.043 -2.412 10.074 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.889 -0.797 10.601 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.121 -1.599 12.141 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.408 0.963 11.918 1.00 0.00 H new ATOM 133 N CYS A 12 -4.898 -3.542 11.962 1.00 0.00 N ATOM 134 CA CYS A 12 -4.197 -4.327 12.972 1.00 0.00 C ATOM 135 C CYS A 12 -4.330 -3.685 14.349 1.00 0.00 C ATOM 136 O CYS A 12 -3.745 -4.157 15.324 1.00 0.00 O ATOM 137 CB CYS A 12 -2.720 -4.470 12.603 1.00 0.00 C ATOM 138 SG CYS A 12 -1.796 -5.594 13.677 1.00 0.00 S ATOM 0 H CYS A 12 -4.286 -3.030 11.326 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.652 -5.317 13.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.646 -4.824 11.575 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.252 -3.486 12.636 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.226 -5.479 14.898 1.00 0.00 H new ATOM 144 N ILE A 13 -5.101 -2.605 14.420 1.00 0.00 N ATOM 145 CA ILE A 13 -5.310 -1.898 15.678 1.00 0.00 C ATOM 146 C ILE A 13 -6.733 -2.095 16.190 1.00 0.00 C ATOM 147 O ILE A 13 -6.945 -2.657 17.265 1.00 0.00 O ATOM 148 CB ILE A 13 -5.035 -0.390 15.527 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.607 -0.156 15.030 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.264 0.325 16.851 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.575 -0.156 16.136 1.00 0.00 C ATOM 0 H ILE A 13 -5.591 -2.201 13.622 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.607 -2.318 16.397 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.727 0.018 14.790 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.352 -0.930 14.306 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.565 0.798 14.505 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.066 1.390 16.729 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.297 0.182 17.168 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.593 -0.084 17.606 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.586 0.015 15.711 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.806 0.636 16.849 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.589 -1.119 16.646 1.00 0.00 H new ATOM 163 N CYS A 14 -7.705 -1.631 15.413 1.00 0.00 N ATOM 164 CA CYS A 14 -9.109 -1.757 15.786 1.00 0.00 C ATOM 165 C CYS A 14 -9.732 -2.996 15.148 1.00 0.00 C ATOM 166 O CYS A 14 -10.686 -3.565 15.676 1.00 0.00 O ATOM 167 CB CYS A 14 -9.885 -0.508 15.364 1.00 0.00 C ATOM 168 SG CYS A 14 -9.513 0.064 13.675 1.00 0.00 S ATOM 0 H CYS A 14 -7.546 -1.164 14.520 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.163 -1.861 16.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.953 -0.714 15.439 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.666 0.297 16.065 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.219 1.123 13.410 1.00 0.00 H new ATOM 173 N ASN A 15 -9.185 -3.406 14.008 1.00 0.00 N ATOM 174 CA ASN A 15 -9.687 -4.577 13.298 1.00 0.00 C ATOM 175 C ASN A 15 -11.116 -4.348 12.815 1.00 0.00 C ATOM 176 O ASN A 15 -11.950 -5.251 12.866 1.00 0.00 O ATOM 177 CB ASN A 15 -9.633 -5.810 14.202 1.00 0.00 C ATOM 178 CG ASN A 15 -8.286 -6.505 14.152 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.197 -7.687 13.819 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.230 -5.773 14.484 1.00 0.00 N ATOM 0 H ASN A 15 -8.395 -2.945 13.557 1.00 0.00 H new ATOM 0 HA ASN A 15 -9.051 -4.745 12.429 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -9.848 -5.514 15.229 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -10.412 -6.511 13.902 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.298 -6.187 14.469 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.351 -4.797 14.754 1.00 0.00 H new ATOM 187 N GLU A 16 -11.389 -3.135 12.345 1.00 0.00 N ATOM 188 CA GLU A 16 -12.718 -2.789 11.853 1.00 0.00 C ATOM 189 C GLU A 16 -12.740 -2.752 10.328 1.00 0.00 C ATOM 190 O GLU A 16 -13.578 -3.393 9.693 1.00 0.00 O ATOM 191 CB GLU A 16 -13.156 -1.434 12.414 1.00 0.00 C ATOM 192 CG GLU A 16 -12.407 -0.256 11.814 1.00 0.00 C ATOM 193 CD GLU A 16 -12.753 1.058 12.486 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.330 1.026 13.593 1.00 0.00 O ATOM 195 OE2 GLU A 16 -12.447 2.120 11.904 1.00 0.00 O ATOM 0 H GLU A 16 -10.709 -2.376 12.294 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.415 -3.556 12.191 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.223 -1.304 12.235 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.011 -1.434 13.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.334 -0.431 11.898 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.637 -0.188 10.751 1.00 0.00 H new ATOM 202 N ASP A 17 -11.815 -1.996 9.747 1.00 0.00 N ATOM 203 CA ASP A 17 -11.727 -1.875 8.296 1.00 0.00 C ATOM 204 C ASP A 17 -10.430 -1.185 7.886 1.00 0.00 C ATOM 205 O ASP A 17 -10.289 0.029 8.031 1.00 0.00 O ATOM 206 CB ASP A 17 -12.927 -1.097 7.754 1.00 0.00 C ATOM 207 CG ASP A 17 -13.187 0.180 8.529 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.376 1.122 8.408 1.00 0.00 O ATOM 209 OD2 ASP A 17 -14.200 0.238 9.257 1.00 0.00 O ATOM 0 H ASP A 17 -11.116 -1.458 10.258 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.733 -2.879 7.871 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.755 -0.854 6.706 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.814 -1.729 7.793 1.00 0.00 H new ATOM 214 N ALA A 18 -9.486 -1.967 7.374 1.00 0.00 N ATOM 215 CA ALA A 18 -8.201 -1.431 6.942 1.00 0.00 C ATOM 216 C ALA A 18 -8.326 -0.722 5.598 1.00 0.00 C ATOM 217 O ALA A 18 -8.864 -1.277 4.639 1.00 0.00 O ATOM 218 CB ALA A 18 -7.165 -2.543 6.861 1.00 0.00 C ATOM 0 H ALA A 18 -9.587 -2.974 7.248 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.874 -0.699 7.680 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.210 -2.128 6.537 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.047 -3.002 7.842 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.495 -3.296 6.145 1.00 0.00 H new ATOM 224 N THR A 19 -7.825 0.508 5.533 1.00 0.00 N ATOM 225 CA THR A 19 -7.882 1.293 4.307 1.00 0.00 C ATOM 226 C THR A 19 -6.483 1.616 3.795 1.00 0.00 C ATOM 227 O THR A 19 -6.324 2.276 2.767 1.00 0.00 O ATOM 228 CB THR A 19 -8.656 2.608 4.517 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.933 3.464 5.409 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.043 2.336 5.080 1.00 0.00 C ATOM 0 H THR A 19 -7.375 0.982 6.316 1.00 0.00 H new ATOM 0 HA THR A 19 -8.405 0.686 3.568 1.00 0.00 H new ATOM 0 HB THR A 19 -8.764 3.099 3.550 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.430 4.299 5.536 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.570 3.280 5.220 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.601 1.708 4.385 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.953 1.825 6.039 1.00 0.00 H new ATOM 238 N LEU A 20 -5.471 1.145 4.516 1.00 0.00 N ATOM 239 CA LEU A 20 -4.084 1.384 4.134 1.00 0.00 C ATOM 240 C LEU A 20 -3.209 0.183 4.482 1.00 0.00 C ATOM 241 O LEU A 20 -3.506 -0.564 5.414 1.00 0.00 O ATOM 242 CB LEU A 20 -3.550 2.637 4.830 1.00 0.00 C ATOM 243 CG LEU A 20 -4.473 3.856 4.818 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.198 4.745 6.021 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.306 4.638 3.524 1.00 0.00 C ATOM 0 H LEU A 20 -5.585 0.596 5.368 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.051 1.534 3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.327 2.385 5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.607 2.916 4.360 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.504 3.508 4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.864 5.607 5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.370 4.180 6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.163 5.085 5.993 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.970 5.502 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.273 4.975 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.554 3.998 2.677 1.00 0.00 H new ATOM 257 N ARG A 21 -2.130 0.006 3.727 1.00 0.00 N ATOM 258 CA ARG A 21 -1.211 -1.103 3.956 1.00 0.00 C ATOM 259 C ARG A 21 0.225 -0.603 4.075 1.00 0.00 C ATOM 260 O ARG A 21 0.830 -0.180 3.090 1.00 0.00 O ATOM 261 CB ARG A 21 -1.316 -2.123 2.821 1.00 0.00 C ATOM 262 CG ARG A 21 -0.314 -3.260 2.930 1.00 0.00 C ATOM 263 CD ARG A 21 -0.417 -4.209 1.746 1.00 0.00 C ATOM 264 NE ARG A 21 0.451 -5.373 1.899 1.00 0.00 N ATOM 265 CZ ARG A 21 1.724 -5.396 1.518 1.00 0.00 C ATOM 266 NH1 ARG A 21 2.273 -4.324 0.964 1.00 0.00 N ATOM 267 NH2 ARG A 21 2.449 -6.493 1.692 1.00 0.00 N ATOM 0 H ARG A 21 -1.870 0.616 2.952 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.488 -1.584 4.894 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.324 -2.538 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.170 -1.612 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.696 -2.853 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.486 -3.810 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.450 -4.539 1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.153 -3.678 0.832 1.00 0.00 H new ATOM 0 HE ARG A 21 0.059 -6.215 2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.718 -3.479 0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.250 -4.344 0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.030 -7.319 2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.426 -6.510 1.399 1.00 0.00 H new ATOM 281 N CYS A 22 0.766 -0.655 5.288 1.00 0.00 N ATOM 282 CA CYS A 22 2.131 -0.207 5.537 1.00 0.00 C ATOM 283 C CYS A 22 3.140 -1.254 5.073 1.00 0.00 C ATOM 284 O CYS A 22 3.062 -2.420 5.458 1.00 0.00 O ATOM 285 CB CYS A 22 2.330 0.084 7.026 1.00 0.00 C ATOM 286 SG CYS A 22 3.932 0.856 7.424 1.00 0.00 S ATOM 0 H CYS A 22 0.279 -1.003 6.114 1.00 0.00 H new ATOM 0 HA CYS A 22 2.296 0.708 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.528 0.739 7.368 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.240 -0.849 7.583 1.00 0.00 H new ATOM 0 HG CYS A 22 3.731 1.953 8.093 1.00 0.00 H new ATOM 291 N ALA A 23 4.086 -0.828 4.243 1.00 0.00 N ATOM 292 CA ALA A 23 5.112 -1.726 3.728 1.00 0.00 C ATOM 293 C ALA A 23 6.228 -1.927 4.747 1.00 0.00 C ATOM 294 O ALA A 23 6.772 -3.022 4.879 1.00 0.00 O ATOM 295 CB ALA A 23 5.678 -1.188 2.422 1.00 0.00 C ATOM 0 H ALA A 23 4.163 0.134 3.913 1.00 0.00 H new ATOM 0 HA ALA A 23 4.649 -2.695 3.539 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.443 -1.869 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.878 -1.103 1.686 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.119 -0.206 2.594 1.00 0.00 H new ATOM 301 N GLY A 24 6.566 -0.860 5.467 1.00 0.00 N ATOM 302 CA GLY A 24 7.616 -0.941 6.464 1.00 0.00 C ATOM 303 C GLY A 24 7.217 -1.781 7.661 1.00 0.00 C ATOM 304 O GLY A 24 8.072 -2.259 8.407 1.00 0.00 O ATOM 0 H GLY A 24 6.131 0.058 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.512 -1.364 6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.873 0.064 6.799 1.00 0.00 H new ATOM 308 N CYS A 25 5.913 -1.962 7.846 1.00 0.00 N ATOM 309 CA CYS A 25 5.401 -2.749 8.961 1.00 0.00 C ATOM 310 C CYS A 25 5.001 -4.148 8.502 1.00 0.00 C ATOM 311 O CYS A 25 4.122 -4.778 9.091 1.00 0.00 O ATOM 312 CB CYS A 25 4.200 -2.046 9.599 1.00 0.00 C ATOM 313 SG CYS A 25 4.645 -0.827 10.877 1.00 0.00 S ATOM 0 H CYS A 25 5.192 -1.574 7.238 1.00 0.00 H new ATOM 0 HA CYS A 25 6.195 -2.843 9.702 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.629 -1.545 8.818 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.545 -2.797 10.041 1.00 0.00 H new ATOM 0 HG CYS A 25 3.564 -0.285 11.355 1.00 0.00 H new ATOM 318 N ASP A 26 5.652 -4.626 7.448 1.00 0.00 N ATOM 319 CA ASP A 26 5.365 -5.951 6.909 1.00 0.00 C ATOM 320 C ASP A 26 3.970 -5.998 6.294 1.00 0.00 C ATOM 321 O ASP A 26 3.189 -6.908 6.570 1.00 0.00 O ATOM 322 CB ASP A 26 5.488 -7.009 8.007 1.00 0.00 C ATOM 323 CG ASP A 26 6.719 -6.808 8.870 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.795 -5.771 9.561 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.606 -7.687 8.853 1.00 0.00 O ATOM 0 H ASP A 26 6.382 -4.117 6.950 1.00 0.00 H new ATOM 0 HA ASP A 26 6.094 -6.163 6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.598 -6.981 8.636 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.525 -7.999 7.551 1.00 0.00 H new ATOM 330 N GLY A 27 3.663 -5.010 5.460 1.00 0.00 N ATOM 331 CA GLY A 27 2.362 -4.957 4.820 1.00 0.00 C ATOM 332 C GLY A 27 1.224 -4.918 5.821 1.00 0.00 C ATOM 333 O GLY A 27 0.143 -5.448 5.564 1.00 0.00 O ATOM 0 H GLY A 27 4.292 -4.245 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.310 -4.075 4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.243 -5.826 4.173 1.00 0.00 H new ATOM 337 N ASP A 28 1.468 -4.290 6.966 1.00 0.00 N ATOM 338 CA ASP A 28 0.456 -4.184 8.011 1.00 0.00 C ATOM 339 C ASP A 28 -0.705 -3.305 7.556 1.00 0.00 C ATOM 340 O ASP A 28 -0.513 -2.144 7.192 1.00 0.00 O ATOM 341 CB ASP A 28 1.071 -3.616 9.291 1.00 0.00 C ATOM 342 CG ASP A 28 0.270 -3.976 10.527 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.663 -4.798 10.410 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.574 -3.434 11.610 1.00 0.00 O ATOM 0 H ASP A 28 2.358 -3.847 7.194 1.00 0.00 H new ATOM 0 HA ASP A 28 0.073 -5.184 8.214 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.089 -3.991 9.399 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.138 -2.531 9.208 1.00 0.00 H new ATOM 349 N LEU A 29 -1.909 -3.866 7.577 1.00 0.00 N ATOM 350 CA LEU A 29 -3.101 -3.133 7.165 1.00 0.00 C ATOM 351 C LEU A 29 -3.590 -2.217 8.283 1.00 0.00 C ATOM 352 O LEU A 29 -3.997 -2.682 9.348 1.00 0.00 O ATOM 353 CB LEU A 29 -4.211 -4.108 6.768 1.00 0.00 C ATOM 354 CG LEU A 29 -3.836 -5.163 5.727 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.025 -6.064 5.427 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.333 -4.500 4.453 1.00 0.00 C ATOM 0 H LEU A 29 -2.086 -4.825 7.875 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.840 -2.518 6.304 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.556 -4.619 7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.054 -3.532 6.385 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.034 -5.778 6.134 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.739 -6.808 4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.341 -6.566 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.848 -5.463 5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.071 -5.266 3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.114 -3.860 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.453 -3.898 4.679 1.00 0.00 H new ATOM 368 N TYR A 30 -3.549 -0.913 8.032 1.00 0.00 N ATOM 369 CA TYR A 30 -3.987 0.069 9.017 1.00 0.00 C ATOM 370 C TYR A 30 -5.203 0.841 8.512 1.00 0.00 C ATOM 371 O TYR A 30 -5.592 0.719 7.351 1.00 0.00 O ATOM 372 CB TYR A 30 -2.851 1.040 9.340 1.00 0.00 C ATOM 373 CG TYR A 30 -1.847 0.489 10.328 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.098 0.521 11.694 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.647 -0.062 9.895 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.183 0.020 12.600 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.273 -0.566 10.793 1.00 0.00 C ATOM 378 CZ TYR A 30 0.000 -0.523 12.145 1.00 0.00 C ATOM 379 OH TYR A 30 0.915 -1.024 13.043 1.00 0.00 O ATOM 0 H TYR A 30 -3.217 -0.512 7.155 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.269 -0.465 9.925 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.334 1.301 8.417 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.274 1.961 9.740 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.024 0.945 12.054 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.430 -0.097 8.838 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.393 0.054 13.659 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.201 -0.991 10.439 1.00 0.00 H new ATOM 0 HH TYR A 30 1.082 -1.970 12.847 1.00 0.00 H new ATOM 389 N CYS A 31 -5.798 1.636 9.395 1.00 0.00 N ATOM 390 CA CYS A 31 -6.969 2.429 9.042 1.00 0.00 C ATOM 391 C CYS A 31 -6.590 3.891 8.824 1.00 0.00 C ATOM 392 O CYS A 31 -5.410 4.239 8.792 1.00 0.00 O ATOM 393 CB CYS A 31 -8.031 2.324 10.138 1.00 0.00 C ATOM 394 SG CYS A 31 -7.460 2.866 11.781 1.00 0.00 S ATOM 0 H CYS A 31 -5.488 1.748 10.360 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.377 2.035 8.111 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.895 2.922 9.850 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.367 1.289 10.205 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.472 2.923 12.595 1.00 0.00 H new ATOM 399 N ALA A 32 -7.600 4.743 8.675 1.00 0.00 N ATOM 400 CA ALA A 32 -7.373 6.167 8.462 1.00 0.00 C ATOM 401 C ALA A 32 -7.220 6.902 9.789 1.00 0.00 C ATOM 402 O ALA A 32 -6.886 8.087 9.818 1.00 0.00 O ATOM 403 CB ALA A 32 -8.513 6.767 7.653 1.00 0.00 C ATOM 0 H ALA A 32 -8.583 4.471 8.698 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.445 6.283 7.903 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.331 7.831 7.501 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.575 6.268 6.686 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.451 6.633 8.191 1.00 0.00 H new ATOM 409 N ARG A 33 -7.466 6.193 10.886 1.00 0.00 N ATOM 410 CA ARG A 33 -7.356 6.779 12.216 1.00 0.00 C ATOM 411 C ARG A 33 -6.071 6.330 12.904 1.00 0.00 C ATOM 412 O ARG A 33 -5.082 7.064 12.937 1.00 0.00 O ATOM 413 CB ARG A 33 -8.566 6.392 13.068 1.00 0.00 C ATOM 414 CG ARG A 33 -8.540 6.985 14.468 1.00 0.00 C ATOM 415 CD ARG A 33 -7.725 6.126 15.422 1.00 0.00 C ATOM 416 NE ARG A 33 -8.030 6.420 16.819 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.011 5.834 17.497 1.00 0.00 C ATOM 418 NH1 ARG A 33 -9.778 4.928 16.908 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.226 6.155 18.766 1.00 0.00 N ATOM 0 H ARG A 33 -7.743 5.211 10.880 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.329 7.863 12.107 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.475 6.717 12.562 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.614 5.306 13.144 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.119 7.990 14.431 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.559 7.080 14.843 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.924 5.073 15.221 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.663 6.290 15.240 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.458 7.114 17.301 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.616 4.679 15.932 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.530 4.479 17.430 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.638 6.852 19.222 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.979 5.704 19.285 1.00 0.00 H new ATOM 433 N CYS A 34 -6.092 5.121 13.454 1.00 0.00 N ATOM 434 CA CYS A 34 -4.930 4.573 14.143 1.00 0.00 C ATOM 435 C CYS A 34 -3.640 4.957 13.424 1.00 0.00 C ATOM 436 O CYS A 34 -2.623 5.238 14.058 1.00 0.00 O ATOM 437 CB CYS A 34 -5.039 3.050 14.239 1.00 0.00 C ATOM 438 SG CYS A 34 -6.575 2.462 15.023 1.00 0.00 S ATOM 0 H CYS A 34 -6.902 4.501 13.436 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.904 4.993 15.149 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.971 2.628 13.236 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.187 2.670 14.803 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.485 2.280 14.112 1.00 0.00 H new ATOM 443 N PHE A 35 -3.690 4.967 12.096 1.00 0.00 N ATOM 444 CA PHE A 35 -2.526 5.316 11.289 1.00 0.00 C ATOM 445 C PHE A 35 -2.160 6.786 11.470 1.00 0.00 C ATOM 446 O PHE A 35 -1.088 7.112 11.980 1.00 0.00 O ATOM 447 CB PHE A 35 -2.797 5.025 9.812 1.00 0.00 C ATOM 448 CG PHE A 35 -1.605 5.253 8.927 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.521 4.390 8.967 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.568 6.329 8.056 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.577 4.598 8.155 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.472 6.543 7.241 1.00 0.00 C ATOM 453 CZ PHE A 35 0.602 5.675 7.290 1.00 0.00 C ATOM 0 H PHE A 35 -4.524 4.737 11.556 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.687 4.706 11.624 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.124 3.990 9.708 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.619 5.655 9.471 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.535 3.546 9.640 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.406 7.009 8.013 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.416 3.919 8.196 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.455 7.387 6.567 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.459 5.838 6.654 1.00 0.00 H new ATOM 463 N ARG A 36 -3.059 7.670 11.048 1.00 0.00 N ATOM 464 CA ARG A 36 -2.830 9.106 11.161 1.00 0.00 C ATOM 465 C ARG A 36 -2.539 9.497 12.607 1.00 0.00 C ATOM 466 O ARG A 36 -2.053 10.595 12.876 1.00 0.00 O ATOM 467 CB ARG A 36 -4.046 9.879 10.647 1.00 0.00 C ATOM 468 CG ARG A 36 -5.269 9.756 11.542 1.00 0.00 C ATOM 469 CD ARG A 36 -6.424 10.600 11.025 1.00 0.00 C ATOM 470 NE ARG A 36 -6.174 12.029 11.191 1.00 0.00 N ATOM 471 CZ ARG A 36 -5.527 12.771 10.298 1.00 0.00 C ATOM 472 NH1 ARG A 36 -5.068 12.220 9.183 1.00 0.00 N ATOM 473 NH2 ARG A 36 -5.340 14.065 10.520 1.00 0.00 N ATOM 0 H ARG A 36 -3.952 7.417 10.625 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.962 9.360 10.552 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.782 10.932 10.550 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.299 9.520 9.649 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.577 8.712 11.598 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.013 10.068 12.555 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.589 10.381 9.970 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.337 10.328 11.554 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.515 12.483 12.039 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.211 11.225 9.009 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.572 12.791 8.499 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.693 14.492 11.377 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.843 14.634 9.834 1.00 0.00 H new ATOM 487 N GLU A 37 -2.840 8.591 13.532 1.00 0.00 N ATOM 488 CA GLU A 37 -2.611 8.844 14.950 1.00 0.00 C ATOM 489 C GLU A 37 -1.143 8.637 15.310 1.00 0.00 C ATOM 490 O GLU A 37 -0.523 9.486 15.948 1.00 0.00 O ATOM 491 CB GLU A 37 -3.491 7.926 15.803 1.00 0.00 C ATOM 492 CG GLU A 37 -4.926 8.408 15.932 1.00 0.00 C ATOM 493 CD GLU A 37 -5.019 9.881 16.279 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.484 10.277 17.335 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.627 10.638 15.493 1.00 0.00 O ATOM 0 H GLU A 37 -3.242 7.677 13.326 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.874 9.882 15.155 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.490 6.927 15.367 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.055 7.840 16.798 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.452 8.226 14.995 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.433 7.825 16.701 1.00 0.00 H new ATOM 502 N GLY A 38 -0.592 7.500 14.894 1.00 0.00 N ATOM 503 CA GLY A 38 0.798 7.200 15.182 1.00 0.00 C ATOM 504 C GLY A 38 1.687 7.347 13.963 1.00 0.00 C ATOM 505 O GLY A 38 2.795 7.876 14.054 1.00 0.00 O ATOM 0 H GLY A 38 -1.084 6.782 14.363 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.154 7.864 15.970 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.875 6.182 15.564 1.00 0.00 H new ATOM 509 N HIS A 39 1.202 6.877 12.818 1.00 0.00 N ATOM 510 CA HIS A 39 1.961 6.958 11.575 1.00 0.00 C ATOM 511 C HIS A 39 1.903 8.368 10.994 1.00 0.00 C ATOM 512 O HIS A 39 1.745 8.545 9.786 1.00 0.00 O ATOM 513 CB HIS A 39 1.423 5.952 10.558 1.00 0.00 C ATOM 514 CG HIS A 39 1.876 4.546 10.808 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.204 3.676 11.640 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.940 3.860 10.330 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.836 2.516 11.664 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.893 2.602 10.876 1.00 0.00 N ATOM 0 H HIS A 39 0.287 6.436 12.725 1.00 0.00 H new ATOM 0 HA HIS A 39 3.001 6.718 11.797 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.333 5.982 10.572 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.738 6.254 9.559 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.687 4.233 9.646 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.539 1.646 12.231 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.565 1.855 10.702 1.00 0.00 H new ATOM 526 N ASP A 40 2.031 9.366 11.861 1.00 0.00 N ATOM 527 CA ASP A 40 1.993 10.759 11.434 1.00 0.00 C ATOM 528 C ASP A 40 3.145 11.548 12.049 1.00 0.00 C ATOM 529 O ASP A 40 3.247 12.760 11.868 1.00 0.00 O ATOM 530 CB ASP A 40 0.658 11.398 11.822 1.00 0.00 C ATOM 531 CG ASP A 40 0.456 12.754 11.175 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.495 12.829 9.930 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.258 13.741 11.915 1.00 0.00 O ATOM 0 H ASP A 40 2.162 9.236 12.864 1.00 0.00 H new ATOM 0 HA ASP A 40 2.097 10.783 10.349 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.157 10.735 11.532 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.611 11.505 12.906 1.00 0.00 H new ATOM 538 N ASN A 41 4.011 10.849 12.776 1.00 0.00 N ATOM 539 CA ASN A 41 5.156 11.484 13.419 1.00 0.00 C ATOM 540 C ASN A 41 6.426 10.669 13.197 1.00 0.00 C ATOM 541 O ASN A 41 7.482 11.218 12.882 1.00 0.00 O ATOM 542 CB ASN A 41 4.899 11.650 14.918 1.00 0.00 C ATOM 543 CG ASN A 41 5.231 10.396 15.704 1.00 0.00 C ATOM 544 OD1 ASN A 41 6.038 10.428 16.633 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.609 9.283 15.332 1.00 0.00 N ATOM 0 H ASN A 41 3.942 9.844 12.934 1.00 0.00 H new ATOM 0 HA ASN A 41 5.293 12.468 12.970 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.495 12.481 15.296 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.852 11.909 15.078 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.793 8.408 15.823 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.948 9.303 14.556 1.00 0.00 H new ATOM 552 N PHE A 42 6.316 9.355 13.362 1.00 0.00 N ATOM 553 CA PHE A 42 7.455 8.463 13.180 1.00 0.00 C ATOM 554 C PHE A 42 8.139 8.721 11.840 1.00 0.00 C ATOM 555 O PHE A 42 7.769 9.640 11.109 1.00 0.00 O ATOM 556 CB PHE A 42 7.005 7.003 13.262 1.00 0.00 C ATOM 557 CG PHE A 42 8.045 6.087 13.842 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.514 6.278 15.131 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.552 5.035 13.097 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.471 5.437 15.667 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.510 4.190 13.627 1.00 0.00 C ATOM 562 CZ PHE A 42 9.969 4.391 14.914 1.00 0.00 C ATOM 0 H PHE A 42 5.449 8.884 13.622 1.00 0.00 H new ATOM 0 HA PHE A 42 8.171 8.661 13.978 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.101 6.943 13.868 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.743 6.655 12.263 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.127 7.094 15.724 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.195 4.873 12.091 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.829 5.597 16.673 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.899 3.374 13.035 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.716 3.732 15.331 1.00 0.00 H new ATOM 572 N ASP A 43 9.139 7.905 11.527 1.00 0.00 N ATOM 573 CA ASP A 43 9.875 8.043 10.276 1.00 0.00 C ATOM 574 C ASP A 43 9.081 7.462 9.110 1.00 0.00 C ATOM 575 O ASP A 43 9.638 6.802 8.232 1.00 0.00 O ATOM 576 CB ASP A 43 11.234 7.348 10.379 1.00 0.00 C ATOM 577 CG ASP A 43 12.217 8.125 11.233 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.566 9.261 10.851 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.639 7.595 12.283 1.00 0.00 O ATOM 0 H ASP A 43 9.459 7.141 12.122 1.00 0.00 H new ATOM 0 HA ASP A 43 10.032 9.106 10.092 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.099 6.352 10.801 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.649 7.217 9.380 1.00 0.00 H new ATOM 584 N LEU A 44 7.776 7.711 9.108 1.00 0.00 N ATOM 585 CA LEU A 44 6.903 7.212 8.051 1.00 0.00 C ATOM 586 C LEU A 44 7.495 7.501 6.675 1.00 0.00 C ATOM 587 O LEU A 44 7.220 6.791 5.707 1.00 0.00 O ATOM 588 CB LEU A 44 5.516 7.847 8.165 1.00 0.00 C ATOM 589 CG LEU A 44 4.770 7.597 9.477 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.028 6.184 9.977 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.179 8.620 10.526 1.00 0.00 C ATOM 0 H LEU A 44 7.299 8.256 9.827 1.00 0.00 H new ATOM 0 HA LEU A 44 6.812 6.132 8.168 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.619 8.923 8.028 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.901 7.478 7.344 1.00 0.00 H new ATOM 0 HG LEU A 44 3.701 7.705 9.292 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.489 6.025 10.911 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.684 5.466 9.233 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.096 6.047 10.146 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.639 8.427 11.453 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.251 8.545 10.709 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.941 9.622 10.169 1.00 0.00 H new ATOM 603 N LYS A 45 8.310 8.547 6.595 1.00 0.00 N ATOM 604 CA LYS A 45 8.944 8.929 5.339 1.00 0.00 C ATOM 605 C LYS A 45 9.355 7.696 4.540 1.00 0.00 C ATOM 606 O LYS A 45 9.441 7.742 3.313 1.00 0.00 O ATOM 607 CB LYS A 45 10.169 9.807 5.608 1.00 0.00 C ATOM 608 CG LYS A 45 11.001 9.343 6.792 1.00 0.00 C ATOM 609 CD LYS A 45 12.161 8.468 6.349 1.00 0.00 C ATOM 610 CE LYS A 45 13.421 9.289 6.116 1.00 0.00 C ATOM 611 NZ LYS A 45 14.256 9.383 7.345 1.00 0.00 N ATOM 0 H LYS A 45 8.547 9.146 7.386 1.00 0.00 H new ATOM 0 HA LYS A 45 8.220 9.496 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.797 9.823 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.840 10.831 5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.383 10.210 7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 45 10.370 8.788 7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.355 7.708 7.106 1.00 0.00 H new ATOM 0 HD3 LYS A 45 11.893 7.943 5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 45 14.005 8.838 5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.146 10.291 5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.105 9.950 7.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.707 9.836 8.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.540 8.429 7.646 1.00 0.00 H new ATOM 625 N GLU A 46 9.606 6.597 5.244 1.00 0.00 N ATOM 626 CA GLU A 46 10.007 5.352 4.598 1.00 0.00 C ATOM 627 C GLU A 46 8.837 4.375 4.527 1.00 0.00 C ATOM 628 O GLU A 46 8.693 3.630 3.557 1.00 0.00 O ATOM 629 CB GLU A 46 11.174 4.713 5.353 1.00 0.00 C ATOM 630 CG GLU A 46 12.500 5.422 5.136 1.00 0.00 C ATOM 631 CD GLU A 46 13.683 4.474 5.183 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.820 3.746 6.188 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.471 4.461 4.215 1.00 0.00 O ATOM 0 H GLU A 46 9.539 6.543 6.260 1.00 0.00 H new ATOM 0 HA GLU A 46 10.325 5.586 3.582 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.946 4.706 6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.272 3.673 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.483 5.929 4.171 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.625 6.191 5.898 1.00 0.00 H new ATOM 640 N HIS A 47 8.003 4.383 5.562 1.00 0.00 N ATOM 641 CA HIS A 47 6.845 3.498 5.618 1.00 0.00 C ATOM 642 C HIS A 47 5.880 3.793 4.474 1.00 0.00 C ATOM 643 O HIS A 47 4.821 4.385 4.681 1.00 0.00 O ATOM 644 CB HIS A 47 6.126 3.647 6.959 1.00 0.00 C ATOM 645 CG HIS A 47 6.905 3.110 8.120 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.406 2.160 8.986 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.155 3.393 8.555 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.315 1.884 9.904 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.386 2.618 9.664 1.00 0.00 N ATOM 0 H HIS A 47 8.108 4.992 6.373 1.00 0.00 H new ATOM 0 HA HIS A 47 7.198 2.472 5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.913 4.702 7.132 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.167 3.132 6.907 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.480 1.737 8.927 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.843 4.098 8.112 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.201 1.178 10.713 1.00 0.00 H new ATOM 657 N GLN A 48 6.254 3.377 3.269 1.00 0.00 N ATOM 658 CA GLN A 48 5.421 3.598 2.092 1.00 0.00 C ATOM 659 C GLN A 48 4.137 2.779 2.172 1.00 0.00 C ATOM 660 O GLN A 48 4.135 1.579 1.893 1.00 0.00 O ATOM 661 CB GLN A 48 6.192 3.239 0.821 1.00 0.00 C ATOM 662 CG GLN A 48 7.316 4.210 0.496 1.00 0.00 C ATOM 663 CD GLN A 48 6.952 5.649 0.807 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.110 6.247 0.137 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.587 6.213 1.828 1.00 0.00 N ATOM 0 H GLN A 48 7.128 2.885 3.081 1.00 0.00 H new ATOM 0 HA GLN A 48 5.154 4.654 2.060 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.608 2.237 0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.497 3.206 -0.018 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.205 3.933 1.063 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.571 4.124 -0.560 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.278 5.680 2.356 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.384 7.179 2.084 1.00 0.00 H new ATOM 674 N THR A 49 3.045 3.433 2.554 1.00 0.00 N ATOM 675 CA THR A 49 1.756 2.765 2.671 1.00 0.00 C ATOM 676 C THR A 49 1.098 2.594 1.307 1.00 0.00 C ATOM 677 O THR A 49 1.674 2.957 0.280 1.00 0.00 O ATOM 678 CB THR A 49 0.800 3.546 3.594 1.00 0.00 C ATOM 679 OG1 THR A 49 1.022 4.953 3.450 1.00 0.00 O ATOM 680 CG2 THR A 49 1.000 3.142 5.047 1.00 0.00 C ATOM 0 H THR A 49 3.028 4.426 2.788 1.00 0.00 H new ATOM 0 HA THR A 49 1.948 1.783 3.104 1.00 0.00 H new ATOM 0 HB THR A 49 -0.224 3.308 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.410 5.443 4.038 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.315 3.706 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.802 2.076 5.159 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.027 3.354 5.346 1.00 0.00 H new ATOM 688 N SER A 50 -0.110 2.040 1.302 1.00 0.00 N ATOM 689 CA SER A 50 -0.844 1.818 0.062 1.00 0.00 C ATOM 690 C SER A 50 -2.337 1.665 0.335 1.00 0.00 C ATOM 691 O SER A 50 -2.755 1.115 1.353 1.00 0.00 O ATOM 692 CB SER A 50 -0.315 0.573 -0.653 1.00 0.00 C ATOM 693 OG SER A 50 -0.431 0.705 -2.059 1.00 0.00 O ATOM 0 H SER A 50 -0.601 1.737 2.143 1.00 0.00 H new ATOM 0 HA SER A 50 -0.696 2.687 -0.579 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.729 0.412 -0.385 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.869 -0.305 -0.320 1.00 0.00 H new ATOM 0 HG SER A 50 -0.085 -0.103 -2.493 1.00 0.00 H new ATOM 699 N PRO A 51 -3.162 2.165 -0.598 1.00 0.00 N ATOM 700 CA PRO A 51 -4.622 2.096 -0.482 1.00 0.00 C ATOM 701 C PRO A 51 -5.150 0.674 -0.636 1.00 0.00 C ATOM 702 O PRO A 51 -5.636 0.295 -1.702 1.00 0.00 O ATOM 703 CB PRO A 51 -5.111 2.976 -1.635 1.00 0.00 C ATOM 704 CG PRO A 51 -4.005 2.943 -2.632 1.00 0.00 C ATOM 705 CD PRO A 51 -2.733 2.834 -1.837 1.00 0.00 C ATOM 0 HA PRO A 51 -4.969 2.422 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.039 2.592 -2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.311 3.993 -1.299 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.115 2.096 -3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.006 3.844 -3.245 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.977 2.254 -2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.300 3.814 -1.636 1.00 0.00 H new ATOM 713 N TYR A 52 -5.050 -0.108 0.432 1.00 0.00 N ATOM 714 CA TYR A 52 -5.516 -1.490 0.415 1.00 0.00 C ATOM 715 C TYR A 52 -7.037 -1.551 0.316 1.00 0.00 C ATOM 716 O TYR A 52 -7.727 -0.558 0.552 1.00 0.00 O ATOM 717 CB TYR A 52 -5.045 -2.225 1.670 1.00 0.00 C ATOM 718 CG TYR A 52 -5.535 -3.653 1.755 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.935 -4.660 1.009 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.597 -3.996 2.583 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.380 -5.965 1.083 1.00 0.00 C ATOM 722 CE2 TYR A 52 -7.047 -5.300 2.665 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.436 -6.281 1.912 1.00 0.00 C ATOM 724 OH TYR A 52 -6.881 -7.580 1.990 1.00 0.00 O ATOM 0 H TYR A 52 -4.650 0.191 1.321 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.093 -1.978 -0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.955 -2.221 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.386 -1.680 2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.106 -4.418 0.360 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -7.079 -3.230 3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.903 -6.735 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.873 -5.550 3.315 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.630 -7.632 2.620 1.00 0.00 H new