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 13:sc= -0.352 USER MOD Set 1.2: A 25 CYS SG : rot 136:sc= 0.0154 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -5.05! C(o=-4.7!,f=-2.6!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.673 K(o=-4.7,f=-9.4!) USER MOD Set 2.1: A 11 CYS SG : rot -2:sc= -0.141 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -3.02! USER MOD Set 2.3: A 31 CYS SG : rot -74:sc= 0.63 USER MOD Set 2.4: A 34 CYS SG : rot 91:sc= -2.32 USER MOD Single : A 12 CYS SG : rot -33:sc= 0.144 USER MOD Single : A 15 ASN : amide:sc= -1.61 K(o=-1.6,f=-0.73) USER MOD Single : A 19 THR OG1 : rot -44:sc= 1.06 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -5.82! C(o=-5.8!,f=-1.7!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -2.14 X(o=-2.1,f=-2.2) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.057 USER MOD Single : A 50 SER OG : rot 180:sc= -0.745 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.414 -8.929 7.899 1.00 0.00 N ATOM 86 CA PRO A 9 -8.035 -8.201 6.789 1.00 0.00 C ATOM 87 C PRO A 9 -8.444 -6.785 7.180 1.00 0.00 C ATOM 88 O PRO A 9 -8.699 -5.943 6.320 1.00 0.00 O ATOM 89 CB PRO A 9 -9.270 -9.043 6.460 1.00 0.00 C ATOM 90 CG PRO A 9 -9.591 -9.756 7.728 1.00 0.00 C ATOM 91 CD PRO A 9 -8.273 -10.013 8.404 1.00 0.00 C ATOM 0 HA PRO A 9 -7.351 -8.077 5.950 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.101 -8.417 6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.067 -9.745 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.243 -9.153 8.360 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.116 -10.690 7.528 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.365 -9.980 9.490 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.874 -10.994 8.147 1.00 0.00 H new ATOM 99 N TRP A 10 -8.503 -6.530 8.482 1.00 0.00 N ATOM 100 CA TRP A 10 -8.881 -5.215 8.987 1.00 0.00 C ATOM 101 C TRP A 10 -7.709 -4.548 9.699 1.00 0.00 C ATOM 102 O TRP A 10 -6.636 -5.137 9.836 1.00 0.00 O ATOM 103 CB TRP A 10 -10.071 -5.334 9.940 1.00 0.00 C ATOM 104 CG TRP A 10 -10.136 -6.654 10.647 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.106 -7.306 11.262 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.292 -7.483 10.810 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.552 -8.490 11.798 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.889 -8.622 11.535 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.628 -7.373 10.416 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.775 -9.642 11.871 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.506 -8.387 10.750 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.078 -9.508 11.472 1.00 0.00 C ATOM 0 H TRP A 10 -8.294 -7.216 9.207 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.166 -4.595 8.137 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.016 -4.536 10.680 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.993 -5.185 9.379 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.090 -6.944 11.319 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.980 -9.162 12.309 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.968 -6.512 9.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.446 -10.508 12.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.541 -8.313 10.449 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.790 -10.282 11.719 1.00 0.00 H new ATOM 123 N CYS A 11 -7.920 -3.317 10.150 1.00 0.00 N ATOM 124 CA CYS A 11 -6.881 -2.569 10.848 1.00 0.00 C ATOM 125 C CYS A 11 -6.242 -3.419 11.943 1.00 0.00 C ATOM 126 O CYS A 11 -6.932 -3.954 12.810 1.00 0.00 O ATOM 127 CB CYS A 11 -7.463 -1.291 11.454 1.00 0.00 C ATOM 128 SG CYS A 11 -6.213 -0.155 12.138 1.00 0.00 S ATOM 0 H CYS A 11 -8.802 -2.815 10.045 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.112 -2.302 10.124 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.035 -0.766 10.688 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.163 -1.563 12.244 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.032 -0.684 12.015 1.00 0.00 H new ATOM 133 N CYS A 12 -4.919 -3.537 11.895 1.00 0.00 N ATOM 134 CA CYS A 12 -4.186 -4.322 12.883 1.00 0.00 C ATOM 135 C CYS A 12 -4.315 -3.705 14.272 1.00 0.00 C ATOM 136 O CYS A 12 -3.842 -4.270 15.258 1.00 0.00 O ATOM 137 CB CYS A 12 -2.711 -4.422 12.491 1.00 0.00 C ATOM 138 SG CYS A 12 -1.742 -5.527 13.544 1.00 0.00 S ATOM 0 H CYS A 12 -4.333 -3.100 11.184 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.617 -5.323 12.909 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.643 -4.768 11.460 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.269 -3.426 12.523 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.205 -5.486 14.758 1.00 0.00 H new ATOM 144 N ILE A 13 -4.957 -2.544 14.341 1.00 0.00 N ATOM 145 CA ILE A 13 -5.148 -1.852 15.609 1.00 0.00 C ATOM 146 C ILE A 13 -6.541 -2.110 16.173 1.00 0.00 C ATOM 147 O ILE A 13 -6.691 -2.722 17.230 1.00 0.00 O ATOM 148 CB ILE A 13 -4.940 -0.333 15.458 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.534 -0.038 14.933 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.174 0.369 16.788 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.481 0.004 16.018 1.00 0.00 C ATOM 0 H ILE A 13 -5.354 -2.063 13.534 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.402 -2.246 16.299 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.663 0.048 14.737 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.261 -0.799 14.202 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.543 0.918 14.410 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.023 1.441 16.665 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.194 0.182 17.124 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.472 -0.013 17.530 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.509 0.218 15.574 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.731 0.784 16.737 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.444 -0.960 16.526 1.00 0.00 H new ATOM 163 N CYS A 14 -7.558 -1.640 15.458 1.00 0.00 N ATOM 164 CA CYS A 14 -8.941 -1.820 15.885 1.00 0.00 C ATOM 165 C CYS A 14 -9.554 -3.057 15.235 1.00 0.00 C ATOM 166 O CYS A 14 -10.431 -3.702 15.808 1.00 0.00 O ATOM 167 CB CYS A 14 -9.770 -0.583 15.536 1.00 0.00 C ATOM 168 SG CYS A 14 -9.465 0.068 13.862 1.00 0.00 S ATOM 0 H CYS A 14 -7.450 -1.132 14.580 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.946 -1.959 16.966 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.828 -0.829 15.632 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.558 0.201 16.263 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.213 1.112 13.659 1.00 0.00 H new ATOM 173 N ASN A 15 -9.085 -3.381 14.034 1.00 0.00 N ATOM 174 CA ASN A 15 -9.587 -4.540 13.305 1.00 0.00 C ATOM 175 C ASN A 15 -11.023 -4.313 12.845 1.00 0.00 C ATOM 176 O ASN A 15 -11.842 -5.231 12.860 1.00 0.00 O ATOM 177 CB ASN A 15 -9.512 -5.792 14.182 1.00 0.00 C ATOM 178 CG ASN A 15 -8.210 -5.880 14.954 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.192 -5.758 16.179 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.111 -6.093 14.239 1.00 0.00 N ATOM 0 H ASN A 15 -8.359 -2.857 13.546 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.961 -4.683 12.424 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.347 -5.792 14.882 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.621 -6.678 13.556 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.206 -6.162 14.704 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.173 -6.188 13.225 1.00 0.00 H new ATOM 187 N GLU A 16 -11.321 -3.083 12.436 1.00 0.00 N ATOM 188 CA GLU A 16 -12.659 -2.736 11.972 1.00 0.00 C ATOM 189 C GLU A 16 -12.708 -2.677 10.448 1.00 0.00 C ATOM 190 O GLU A 16 -13.550 -3.317 9.819 1.00 0.00 O ATOM 191 CB GLU A 16 -13.094 -1.392 12.560 1.00 0.00 C ATOM 192 CG GLU A 16 -12.204 -0.231 12.147 1.00 0.00 C ATOM 193 CD GLU A 16 -12.608 0.369 10.815 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.795 0.250 10.445 1.00 0.00 O ATOM 195 OE2 GLU A 16 -11.736 0.958 10.141 1.00 0.00 O ATOM 0 H GLU A 16 -10.654 -2.311 12.417 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.346 -3.512 12.310 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.118 -1.183 12.249 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.100 -1.465 13.648 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.241 0.541 12.915 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.171 -0.573 12.089 1.00 0.00 H new ATOM 202 N ASP A 17 -11.799 -1.905 9.862 1.00 0.00 N ATOM 203 CA ASP A 17 -11.737 -1.763 8.412 1.00 0.00 C ATOM 204 C ASP A 17 -10.422 -1.119 7.985 1.00 0.00 C ATOM 205 O ASP A 17 -10.229 0.086 8.145 1.00 0.00 O ATOM 206 CB ASP A 17 -12.915 -0.926 7.910 1.00 0.00 C ATOM 207 CG ASP A 17 -13.181 -1.129 6.432 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.241 -1.519 5.708 1.00 0.00 O ATOM 209 OD2 ASP A 17 -14.329 -0.900 5.999 1.00 0.00 O ATOM 0 H ASP A 17 -11.095 -1.368 10.369 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.794 -2.758 7.971 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.809 -1.186 8.476 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.714 0.129 8.099 1.00 0.00 H new ATOM 214 N ALA A 18 -9.520 -1.931 7.443 1.00 0.00 N ATOM 215 CA ALA A 18 -8.224 -1.441 6.993 1.00 0.00 C ATOM 216 C ALA A 18 -8.326 -0.809 5.609 1.00 0.00 C ATOM 217 O ALA A 18 -8.811 -1.433 4.664 1.00 0.00 O ATOM 218 CB ALA A 18 -7.206 -2.571 6.984 1.00 0.00 C ATOM 0 H ALA A 18 -9.664 -2.931 7.305 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.892 -0.673 7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.242 -2.190 6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.103 -2.976 7.991 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.542 -3.358 6.309 1.00 0.00 H new ATOM 224 N THR A 19 -7.868 0.434 5.495 1.00 0.00 N ATOM 225 CA THR A 19 -7.911 1.151 4.227 1.00 0.00 C ATOM 226 C THR A 19 -6.509 1.527 3.761 1.00 0.00 C ATOM 227 O THR A 19 -6.344 2.292 2.810 1.00 0.00 O ATOM 228 CB THR A 19 -8.764 2.429 4.332 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.783 3.111 3.073 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.221 3.356 5.409 1.00 0.00 C ATOM 0 H THR A 19 -7.463 0.965 6.266 1.00 0.00 H new ATOM 0 HA THR A 19 -8.366 0.479 3.499 1.00 0.00 H new ATOM 0 HB THR A 19 -9.779 2.140 4.603 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.878 3.131 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.840 4.252 5.464 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.237 2.844 6.371 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.197 3.637 5.164 1.00 0.00 H new ATOM 238 N LEU A 20 -5.501 0.985 4.435 1.00 0.00 N ATOM 239 CA LEU A 20 -4.111 1.264 4.090 1.00 0.00 C ATOM 240 C LEU A 20 -3.216 0.077 4.433 1.00 0.00 C ATOM 241 O LEU A 20 -3.511 -0.691 5.349 1.00 0.00 O ATOM 242 CB LEU A 20 -3.623 2.514 4.823 1.00 0.00 C ATOM 243 CG LEU A 20 -4.568 3.716 4.803 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.275 4.646 5.970 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.452 4.463 3.482 1.00 0.00 C ATOM 0 H LEU A 20 -5.620 0.350 5.224 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.057 1.437 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.427 2.248 5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.671 2.818 4.387 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.590 3.351 4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.958 5.495 5.939 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.410 4.107 6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.248 5.004 5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.131 5.315 3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.429 4.815 3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.713 3.794 2.662 1.00 0.00 H new ATOM 257 N ARG A 21 -2.122 -0.066 3.693 1.00 0.00 N ATOM 258 CA ARG A 21 -1.183 -1.158 3.920 1.00 0.00 C ATOM 259 C ARG A 21 0.246 -0.635 4.020 1.00 0.00 C ATOM 260 O ARG A 21 0.855 -0.262 3.016 1.00 0.00 O ATOM 261 CB ARG A 21 -1.283 -2.187 2.792 1.00 0.00 C ATOM 262 CG ARG A 21 -0.258 -3.305 2.895 1.00 0.00 C ATOM 263 CD ARG A 21 -0.350 -4.255 1.711 1.00 0.00 C ATOM 264 NE ARG A 21 0.237 -5.559 2.009 1.00 0.00 N ATOM 265 CZ ARG A 21 0.427 -6.505 1.097 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.077 -6.294 -0.165 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.967 -7.666 1.445 1.00 0.00 N ATOM 0 H ARG A 21 -1.864 0.561 2.931 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.443 -1.637 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.283 -2.621 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.159 -1.679 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.744 -2.878 2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.414 -3.859 3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.395 -4.384 1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.159 -3.816 0.853 1.00 0.00 H new ATOM 0 HE ARG A 21 0.516 -5.753 2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.339 -5.403 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.224 -7.022 -0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.237 -7.833 2.414 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.112 -8.392 0.743 1.00 0.00 H new ATOM 281 N CYS A 22 0.777 -0.608 5.238 1.00 0.00 N ATOM 282 CA CYS A 22 2.134 -0.130 5.471 1.00 0.00 C ATOM 283 C CYS A 22 3.161 -1.157 5.004 1.00 0.00 C ATOM 284 O CYS A 22 3.127 -2.316 5.417 1.00 0.00 O ATOM 285 CB CYS A 22 2.342 0.176 6.956 1.00 0.00 C ATOM 286 SG CYS A 22 3.967 0.903 7.345 1.00 0.00 S ATOM 0 H CYS A 22 0.287 -0.912 6.079 1.00 0.00 H new ATOM 0 HA CYS A 22 2.273 0.785 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.561 0.860 7.288 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.222 -0.745 7.526 1.00 0.00 H new ATOM 0 HG CYS A 22 4.549 1.278 6.245 1.00 0.00 H new ATOM 291 N ALA A 23 4.073 -0.723 4.140 1.00 0.00 N ATOM 292 CA ALA A 23 5.111 -1.604 3.618 1.00 0.00 C ATOM 293 C ALA A 23 6.235 -1.789 4.632 1.00 0.00 C ATOM 294 O ALA A 23 6.816 -2.868 4.739 1.00 0.00 O ATOM 295 CB ALA A 23 5.662 -1.054 2.311 1.00 0.00 C ATOM 0 H ALA A 23 4.114 0.233 3.787 1.00 0.00 H new ATOM 0 HA ALA A 23 4.663 -2.580 3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.436 -1.722 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.857 -0.980 1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.088 -0.066 2.483 1.00 0.00 H new ATOM 301 N GLY A 24 6.537 -0.728 5.374 1.00 0.00 N ATOM 302 CA GLY A 24 7.591 -0.794 6.369 1.00 0.00 C ATOM 303 C GLY A 24 7.213 -1.654 7.559 1.00 0.00 C ATOM 304 O GLY A 24 8.079 -2.101 8.312 1.00 0.00 O ATOM 0 H GLY A 24 6.070 0.176 5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.496 -1.193 5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.825 0.213 6.713 1.00 0.00 H new ATOM 308 N CYS A 25 5.916 -1.886 7.730 1.00 0.00 N ATOM 309 CA CYS A 25 5.423 -2.697 8.837 1.00 0.00 C ATOM 310 C CYS A 25 5.017 -4.087 8.356 1.00 0.00 C ATOM 311 O CYS A 25 4.104 -4.703 8.905 1.00 0.00 O ATOM 312 CB CYS A 25 4.232 -2.010 9.509 1.00 0.00 C ATOM 313 SG CYS A 25 4.698 -0.781 10.771 1.00 0.00 S ATOM 0 H CYS A 25 5.187 -1.524 7.116 1.00 0.00 H new ATOM 0 HA CYS A 25 6.229 -2.804 9.562 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.630 -1.519 8.744 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.602 -2.769 9.972 1.00 0.00 H new ATOM 0 HG CYS A 25 3.967 0.285 10.630 1.00 0.00 H new ATOM 318 N ASP A 26 5.703 -4.574 7.327 1.00 0.00 N ATOM 319 CA ASP A 26 5.416 -5.891 6.772 1.00 0.00 C ATOM 320 C ASP A 26 4.004 -5.942 6.196 1.00 0.00 C ATOM 321 O ASP A 26 3.249 -6.877 6.458 1.00 0.00 O ATOM 322 CB ASP A 26 5.581 -6.968 7.846 1.00 0.00 C ATOM 323 CG ASP A 26 7.036 -7.280 8.133 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.880 -7.051 7.242 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.331 -7.754 9.251 1.00 0.00 O ATOM 0 H ASP A 26 6.461 -4.076 6.861 1.00 0.00 H new ATOM 0 HA ASP A 26 6.125 -6.081 5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.095 -6.639 8.764 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.074 -7.878 7.525 1.00 0.00 H new ATOM 330 N GLY A 27 3.654 -4.928 5.410 1.00 0.00 N ATOM 331 CA GLY A 27 2.333 -4.876 4.811 1.00 0.00 C ATOM 332 C GLY A 27 1.226 -4.891 5.845 1.00 0.00 C ATOM 333 O GLY A 27 0.190 -5.527 5.647 1.00 0.00 O ATOM 0 H GLY A 27 4.261 -4.142 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.248 -3.974 4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.209 -5.725 4.138 1.00 0.00 H new ATOM 337 N ASP A 28 1.443 -4.191 6.953 1.00 0.00 N ATOM 338 CA ASP A 28 0.455 -4.127 8.024 1.00 0.00 C ATOM 339 C ASP A 28 -0.727 -3.251 7.620 1.00 0.00 C ATOM 340 O ASP A 28 -0.564 -2.067 7.324 1.00 0.00 O ATOM 341 CB ASP A 28 1.093 -3.585 9.304 1.00 0.00 C ATOM 342 CG ASP A 28 1.673 -4.685 10.172 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.308 -5.860 9.962 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.490 -4.370 11.062 1.00 0.00 O ATOM 0 H ASP A 28 2.295 -3.660 7.133 1.00 0.00 H new ATOM 0 HA ASP A 28 0.090 -5.137 8.209 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.881 -2.879 9.043 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.346 -3.033 9.873 1.00 0.00 H new ATOM 349 N LEU A 29 -1.917 -3.842 7.610 1.00 0.00 N ATOM 350 CA LEU A 29 -3.128 -3.116 7.242 1.00 0.00 C ATOM 351 C LEU A 29 -3.571 -2.188 8.369 1.00 0.00 C ATOM 352 O LEU A 29 -3.787 -2.626 9.499 1.00 0.00 O ATOM 353 CB LEU A 29 -4.251 -4.097 6.903 1.00 0.00 C ATOM 354 CG LEU A 29 -3.894 -5.212 5.919 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.060 -6.175 5.758 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.494 -4.627 4.573 1.00 0.00 C ATOM 0 H LEU A 29 -2.069 -4.821 7.852 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.906 -2.510 6.364 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.598 -4.555 7.829 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.088 -3.532 6.493 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.045 -5.766 6.319 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.788 -6.962 5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.301 -6.619 6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.928 -5.635 5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.243 -5.435 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.324 -4.049 4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.628 -3.978 4.701 1.00 0.00 H new ATOM 368 N TYR A 30 -3.706 -0.905 8.053 1.00 0.00 N ATOM 369 CA TYR A 30 -4.123 0.085 9.038 1.00 0.00 C ATOM 370 C TYR A 30 -5.331 0.873 8.542 1.00 0.00 C ATOM 371 O TYR A 30 -5.739 0.745 7.387 1.00 0.00 O ATOM 372 CB TYR A 30 -2.970 1.041 9.351 1.00 0.00 C ATOM 373 CG TYR A 30 -1.961 0.474 10.325 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.159 0.574 11.697 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.811 -0.160 9.873 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.239 0.058 12.590 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.113 -0.679 10.758 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.105 -0.568 12.116 1.00 0.00 C ATOM 379 OH TYR A 30 0.813 -1.083 13.001 1.00 0.00 O ATOM 0 H TYR A 30 -3.533 -0.526 7.122 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.406 -0.443 9.948 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.461 1.299 8.422 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.377 1.966 9.759 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.046 1.063 12.071 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.636 -0.249 8.811 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.407 0.144 13.653 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.002 -1.169 10.389 1.00 0.00 H new ATOM 0 HH TYR A 30 1.553 -1.491 12.504 1.00 0.00 H new ATOM 389 N CYS A 31 -5.899 1.690 9.422 1.00 0.00 N ATOM 390 CA CYS A 31 -7.061 2.501 9.076 1.00 0.00 C ATOM 391 C CYS A 31 -6.654 3.947 8.809 1.00 0.00 C ATOM 392 O CYS A 31 -5.468 4.272 8.766 1.00 0.00 O ATOM 393 CB CYS A 31 -8.097 2.450 10.200 1.00 0.00 C ATOM 394 SG CYS A 31 -7.434 2.871 11.843 1.00 0.00 S ATOM 0 H CYS A 31 -5.573 1.808 10.381 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.501 2.092 8.167 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.910 3.136 9.962 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.526 1.449 10.239 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.715 1.883 12.287 1.00 0.00 H new ATOM 399 N ALA A 32 -7.648 4.811 8.629 1.00 0.00 N ATOM 400 CA ALA A 32 -7.395 6.223 8.369 1.00 0.00 C ATOM 401 C ALA A 32 -7.209 6.997 9.669 1.00 0.00 C ATOM 402 O ALA A 32 -6.872 8.181 9.656 1.00 0.00 O ATOM 403 CB ALA A 32 -8.532 6.821 7.554 1.00 0.00 C ATOM 0 H ALA A 32 -8.636 4.558 8.658 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.471 6.301 7.796 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.330 7.876 7.367 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.615 6.294 6.604 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.466 6.723 8.106 1.00 0.00 H new ATOM 409 N ARG A 33 -7.432 6.321 10.792 1.00 0.00 N ATOM 410 CA ARG A 33 -7.292 6.946 12.101 1.00 0.00 C ATOM 411 C ARG A 33 -6.017 6.475 12.794 1.00 0.00 C ATOM 412 O ARG A 33 -5.013 7.188 12.822 1.00 0.00 O ATOM 413 CB ARG A 33 -8.507 6.628 12.975 1.00 0.00 C ATOM 414 CG ARG A 33 -8.444 7.256 14.357 1.00 0.00 C ATOM 415 CD ARG A 33 -7.766 6.333 15.358 1.00 0.00 C ATOM 416 NE ARG A 33 -8.061 6.711 16.738 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.262 6.592 17.292 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.276 6.108 16.588 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.451 6.958 18.554 1.00 0.00 N ATOM 0 H ARG A 33 -7.710 5.340 10.821 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.230 8.025 11.956 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.408 6.974 12.469 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.595 5.547 13.080 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.901 8.200 14.305 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.453 7.487 14.699 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.093 5.308 15.185 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.688 6.355 15.199 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.303 7.087 17.307 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.135 5.826 15.618 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.197 6.018 17.016 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.673 7.331 19.099 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.374 6.866 18.979 1.00 0.00 H new ATOM 433 N CYS A 34 -6.063 5.270 13.353 1.00 0.00 N ATOM 434 CA CYS A 34 -4.914 4.704 14.047 1.00 0.00 C ATOM 435 C CYS A 34 -3.615 5.055 13.326 1.00 0.00 C ATOM 436 O CYS A 34 -2.598 5.339 13.959 1.00 0.00 O ATOM 437 CB CYS A 34 -5.055 3.184 14.156 1.00 0.00 C ATOM 438 SG CYS A 34 -6.577 2.637 14.995 1.00 0.00 S ATOM 0 H CYS A 34 -6.885 4.667 13.338 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.880 5.132 15.049 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.031 2.755 13.154 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.194 2.787 14.694 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.519 2.465 14.116 1.00 0.00 H new ATOM 443 N PHE A 35 -3.659 5.033 11.998 1.00 0.00 N ATOM 444 CA PHE A 35 -2.487 5.347 11.190 1.00 0.00 C ATOM 445 C PHE A 35 -2.083 6.809 11.363 1.00 0.00 C ATOM 446 O PHE A 35 -0.955 7.110 11.754 1.00 0.00 O ATOM 447 CB PHE A 35 -2.765 5.055 9.714 1.00 0.00 C ATOM 448 CG PHE A 35 -1.560 5.218 8.833 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.536 4.284 8.858 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.450 6.304 7.979 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.574 4.431 8.048 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.342 6.456 7.167 1.00 0.00 C ATOM 453 CZ PHE A 35 0.671 5.518 7.201 1.00 0.00 C ATOM 0 H PHE A 35 -4.493 4.801 11.459 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.664 4.718 11.529 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.140 4.036 9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.554 5.720 9.363 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.606 3.432 9.518 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.240 7.040 7.948 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.365 3.696 8.077 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.268 7.307 6.507 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.537 5.634 6.567 1.00 0.00 H new ATOM 463 N ARG A 36 -3.012 7.712 11.069 1.00 0.00 N ATOM 464 CA ARG A 36 -2.753 9.142 11.191 1.00 0.00 C ATOM 465 C ARG A 36 -2.427 9.514 12.634 1.00 0.00 C ATOM 466 O ARG A 36 -1.911 10.599 12.903 1.00 0.00 O ATOM 467 CB ARG A 36 -3.963 9.943 10.706 1.00 0.00 C ATOM 468 CG ARG A 36 -4.437 9.551 9.316 1.00 0.00 C ATOM 469 CD ARG A 36 -3.650 10.275 8.235 1.00 0.00 C ATOM 470 NE ARG A 36 -3.810 11.725 8.319 1.00 0.00 N ATOM 471 CZ ARG A 36 -4.711 12.406 7.621 1.00 0.00 C ATOM 472 NH1 ARG A 36 -5.528 11.774 6.791 1.00 0.00 N ATOM 473 NH2 ARG A 36 -4.795 13.724 7.752 1.00 0.00 N ATOM 0 H ARG A 36 -3.951 7.479 10.745 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.892 9.385 10.569 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.783 9.809 11.411 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.711 11.003 10.709 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.332 8.474 9.185 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.497 9.783 9.213 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.594 10.021 8.324 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.979 9.930 7.255 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.196 12.242 8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.466 10.761 6.687 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.219 12.300 6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.167 14.214 8.389 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.487 14.247 7.216 1.00 0.00 H new ATOM 487 N GLU A 37 -2.733 8.608 13.557 1.00 0.00 N ATOM 488 CA GLU A 37 -2.473 8.843 14.973 1.00 0.00 C ATOM 489 C GLU A 37 -1.014 8.554 15.314 1.00 0.00 C ATOM 490 O GLU A 37 -0.341 9.364 15.950 1.00 0.00 O ATOM 491 CB GLU A 37 -3.391 7.974 15.834 1.00 0.00 C ATOM 492 CG GLU A 37 -4.831 8.460 15.872 1.00 0.00 C ATOM 493 CD GLU A 37 -5.023 9.643 16.801 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.046 10.389 17.020 1.00 0.00 O ATOM 495 OE2 GLU A 37 -6.149 9.821 17.310 1.00 0.00 O ATOM 0 H GLU A 37 -3.161 7.705 13.350 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.676 9.893 15.184 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.371 6.952 15.454 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.000 7.944 16.851 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.143 8.739 14.866 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.478 7.643 16.192 1.00 0.00 H new ATOM 502 N GLY A 38 -0.531 7.392 14.885 1.00 0.00 N ATOM 503 CA GLY A 38 0.844 7.015 15.154 1.00 0.00 C ATOM 504 C GLY A 38 1.735 7.166 13.938 1.00 0.00 C ATOM 505 O GLY A 38 2.874 7.621 14.046 1.00 0.00 O ATOM 0 H GLY A 38 -1.068 6.705 14.356 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.234 7.630 15.965 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.874 5.980 15.496 1.00 0.00 H new ATOM 509 N HIS A 39 1.218 6.781 12.775 1.00 0.00 N ATOM 510 CA HIS A 39 1.976 6.875 11.533 1.00 0.00 C ATOM 511 C HIS A 39 1.905 8.287 10.959 1.00 0.00 C ATOM 512 O HIS A 39 1.736 8.470 9.753 1.00 0.00 O ATOM 513 CB HIS A 39 1.446 5.870 10.510 1.00 0.00 C ATOM 514 CG HIS A 39 1.891 4.463 10.767 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.197 3.590 11.578 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.967 3.778 10.314 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.827 2.430 11.614 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.904 2.517 10.854 1.00 0.00 N ATOM 0 H HIS A 39 0.277 6.401 12.667 1.00 0.00 H new ATOM 0 HA HIS A 39 3.018 6.643 11.754 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.357 5.904 10.511 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.774 6.170 9.515 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.332 3.807 12.073 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.733 4.153 9.651 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.515 1.558 12.170 1.00 0.00 H new ATOM 526 N ASP A 40 2.035 9.282 11.830 1.00 0.00 N ATOM 527 CA ASP A 40 1.986 10.677 11.410 1.00 0.00 C ATOM 528 C ASP A 40 3.108 11.480 12.061 1.00 0.00 C ATOM 529 O ASP A 40 3.261 12.673 11.803 1.00 0.00 O ATOM 530 CB ASP A 40 0.631 11.292 11.765 1.00 0.00 C ATOM 531 CG ASP A 40 0.295 12.492 10.901 1.00 0.00 C ATOM 532 OD1 ASP A 40 -0.139 12.290 9.748 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.468 13.633 11.378 1.00 0.00 O ATOM 0 H ASP A 40 2.175 9.148 12.831 1.00 0.00 H new ATOM 0 HA ASP A 40 2.119 10.710 10.329 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.148 10.538 11.652 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.635 11.592 12.813 1.00 0.00 H new ATOM 538 N ASN A 41 3.890 10.817 12.906 1.00 0.00 N ATOM 539 CA ASN A 41 4.998 11.469 13.595 1.00 0.00 C ATOM 540 C ASN A 41 6.256 10.608 13.540 1.00 0.00 C ATOM 541 O ASN A 41 7.373 11.113 13.651 1.00 0.00 O ATOM 542 CB ASN A 41 4.624 11.752 15.051 1.00 0.00 C ATOM 543 CG ASN A 41 3.429 10.939 15.510 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.513 11.464 16.144 1.00 0.00 O ATOM 545 ND2 ASN A 41 3.432 9.650 15.190 1.00 0.00 N ATOM 0 H ASN A 41 3.777 9.828 13.130 1.00 0.00 H new ATOM 0 HA ASN A 41 5.203 12.412 13.089 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.478 11.531 15.692 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.404 12.813 15.167 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.654 9.053 15.471 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.212 9.257 14.663 1.00 0.00 H new ATOM 552 N PHE A 42 6.066 9.304 13.366 1.00 0.00 N ATOM 553 CA PHE A 42 7.185 8.371 13.296 1.00 0.00 C ATOM 554 C PHE A 42 7.985 8.577 12.013 1.00 0.00 C ATOM 555 O PHE A 42 7.721 9.503 11.246 1.00 0.00 O ATOM 556 CB PHE A 42 6.680 6.929 13.370 1.00 0.00 C ATOM 557 CG PHE A 42 7.683 5.971 13.947 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.098 6.093 15.264 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.209 4.949 13.175 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.021 5.214 15.797 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.133 4.067 13.703 1.00 0.00 C ATOM 562 CZ PHE A 42 9.538 4.199 15.016 1.00 0.00 C ATOM 0 H PHE A 42 5.148 8.870 13.271 1.00 0.00 H new ATOM 0 HA PHE A 42 7.839 8.563 14.146 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.773 6.901 13.974 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.406 6.597 12.369 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.696 6.884 15.880 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.894 4.840 12.148 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.338 5.321 16.824 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.537 3.276 13.089 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.258 3.510 15.432 1.00 0.00 H new ATOM 572 N ASP A 43 8.964 7.708 11.788 1.00 0.00 N ATOM 573 CA ASP A 43 9.803 7.793 10.598 1.00 0.00 C ATOM 574 C ASP A 43 9.052 7.296 9.367 1.00 0.00 C ATOM 575 O ASP A 43 9.615 6.599 8.521 1.00 0.00 O ATOM 576 CB ASP A 43 11.084 6.979 10.792 1.00 0.00 C ATOM 577 CG ASP A 43 12.076 7.671 11.706 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.756 7.855 12.899 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.173 8.028 11.228 1.00 0.00 O ATOM 0 H ASP A 43 9.196 6.937 12.414 1.00 0.00 H new ATOM 0 HA ASP A 43 10.066 8.839 10.443 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.832 6.003 11.207 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.549 6.803 9.822 1.00 0.00 H new ATOM 584 N LEU A 44 7.777 7.658 9.272 1.00 0.00 N ATOM 585 CA LEU A 44 6.947 7.248 8.144 1.00 0.00 C ATOM 586 C LEU A 44 7.599 7.633 6.820 1.00 0.00 C ATOM 587 O LEU A 44 7.209 7.147 5.759 1.00 0.00 O ATOM 588 CB LEU A 44 5.561 7.886 8.248 1.00 0.00 C ATOM 589 CG LEU A 44 4.763 7.557 9.510 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.051 6.136 9.968 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.081 8.551 10.617 1.00 0.00 C ATOM 0 H LEU A 44 7.296 8.234 9.962 1.00 0.00 H new ATOM 0 HA LEU A 44 6.844 6.163 8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.676 8.968 8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.976 7.578 7.382 1.00 0.00 H new ATOM 0 HG LEU A 44 3.701 7.633 9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.474 5.920 10.867 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.771 5.436 9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.114 6.032 10.185 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.504 8.301 11.507 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.145 8.508 10.850 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.822 9.557 10.288 1.00 0.00 H new ATOM 603 N LYS A 45 8.596 8.509 6.890 1.00 0.00 N ATOM 604 CA LYS A 45 9.306 8.958 5.698 1.00 0.00 C ATOM 605 C LYS A 45 9.688 7.775 4.815 1.00 0.00 C ATOM 606 O LYS A 45 9.951 7.938 3.624 1.00 0.00 O ATOM 607 CB LYS A 45 10.560 9.741 6.091 1.00 0.00 C ATOM 608 CG LYS A 45 11.329 9.119 7.244 1.00 0.00 C ATOM 609 CD LYS A 45 12.723 9.712 7.369 1.00 0.00 C ATOM 610 CE LYS A 45 13.731 8.947 6.524 1.00 0.00 C ATOM 611 NZ LYS A 45 15.010 9.696 6.374 1.00 0.00 N ATOM 0 H LYS A 45 8.931 8.922 7.760 1.00 0.00 H new ATOM 0 HA LYS A 45 8.640 9.610 5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.218 9.816 5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.274 10.757 6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.782 9.275 8.174 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.403 8.042 7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.705 10.757 7.059 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.035 9.695 8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.929 7.978 6.983 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.306 8.752 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.670 9.142 5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.825 10.610 5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 15.429 9.860 7.312 1.00 0.00 H new ATOM 625 N GLU A 46 9.715 6.585 5.407 1.00 0.00 N ATOM 626 CA GLU A 46 10.065 5.375 4.672 1.00 0.00 C ATOM 627 C GLU A 46 8.866 4.437 4.565 1.00 0.00 C ATOM 628 O GLU A 46 8.751 3.664 3.613 1.00 0.00 O ATOM 629 CB GLU A 46 11.230 4.655 5.355 1.00 0.00 C ATOM 630 CG GLU A 46 12.513 5.468 5.387 1.00 0.00 C ATOM 631 CD GLU A 46 13.314 5.345 4.105 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.083 4.376 3.352 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.172 6.218 3.856 1.00 0.00 O ATOM 0 H GLU A 46 9.499 6.433 6.392 1.00 0.00 H new ATOM 0 HA GLU A 46 10.367 5.667 3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.943 4.405 6.376 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.419 3.715 4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.270 6.516 5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.126 5.140 6.227 1.00 0.00 H new ATOM 640 N HIS A 47 7.975 4.511 5.549 1.00 0.00 N ATOM 641 CA HIS A 47 6.784 3.669 5.567 1.00 0.00 C ATOM 642 C HIS A 47 5.837 4.043 4.430 1.00 0.00 C ATOM 643 O HIS A 47 4.939 4.866 4.605 1.00 0.00 O ATOM 644 CB HIS A 47 6.063 3.797 6.909 1.00 0.00 C ATOM 645 CG HIS A 47 6.856 3.273 8.067 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.402 2.271 8.898 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.081 3.617 8.529 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.313 2.022 9.822 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.342 2.826 9.620 1.00 0.00 N ATOM 0 H HIS A 47 8.055 5.145 6.344 1.00 0.00 H new ATOM 0 HA HIS A 47 7.099 2.635 5.429 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.826 4.846 7.086 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.115 3.261 6.856 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.503 1.796 8.813 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.732 4.373 8.116 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.231 1.286 10.609 1.00 0.00 H new ATOM 657 N GLN A 48 6.047 3.435 3.267 1.00 0.00 N ATOM 658 CA GLN A 48 5.212 3.706 2.103 1.00 0.00 C ATOM 659 C GLN A 48 3.960 2.836 2.116 1.00 0.00 C ATOM 660 O GLN A 48 4.011 1.649 1.791 1.00 0.00 O ATOM 661 CB GLN A 48 6.003 3.464 0.815 1.00 0.00 C ATOM 662 CG GLN A 48 6.823 4.663 0.370 1.00 0.00 C ATOM 663 CD GLN A 48 8.154 4.760 1.091 1.00 0.00 C ATOM 664 OE1 GLN A 48 8.947 3.819 1.083 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.404 5.902 1.721 1.00 0.00 N ATOM 0 H GLN A 48 6.787 2.752 3.106 1.00 0.00 H new ATOM 0 HA GLN A 48 4.905 4.751 2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.669 2.614 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.310 3.193 0.019 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.000 4.599 -0.704 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.252 5.575 0.546 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.718 6.656 1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.283 6.025 2.225 1.00 0.00 H new ATOM 674 N THR A 49 2.834 3.434 2.493 1.00 0.00 N ATOM 675 CA THR A 49 1.568 2.714 2.551 1.00 0.00 C ATOM 676 C THR A 49 0.942 2.592 1.166 1.00 0.00 C ATOM 677 O THR A 49 1.413 3.201 0.206 1.00 0.00 O ATOM 678 CB THR A 49 0.569 3.408 3.495 1.00 0.00 C ATOM 679 OG1 THR A 49 0.738 4.828 3.428 1.00 0.00 O ATOM 680 CG2 THR A 49 0.760 2.936 4.928 1.00 0.00 C ATOM 0 H THR A 49 2.773 4.416 2.763 1.00 0.00 H new ATOM 0 HA THR A 49 1.788 1.718 2.937 1.00 0.00 H new ATOM 0 HB THR A 49 -0.440 3.147 3.176 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.098 5.262 4.030 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.043 3.440 5.576 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.601 1.859 4.980 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.773 3.170 5.256 1.00 0.00 H new ATOM 688 N SER A 50 -0.123 1.803 1.071 1.00 0.00 N ATOM 689 CA SER A 50 -0.813 1.599 -0.198 1.00 0.00 C ATOM 690 C SER A 50 -2.315 1.443 0.019 1.00 0.00 C ATOM 691 O SER A 50 -2.773 1.004 1.074 1.00 0.00 O ATOM 692 CB SER A 50 -0.258 0.365 -0.912 1.00 0.00 C ATOM 693 OG SER A 50 -0.287 -0.770 -0.064 1.00 0.00 O ATOM 0 H SER A 50 -0.527 1.294 1.857 1.00 0.00 H new ATOM 0 HA SER A 50 -0.643 2.477 -0.821 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.843 0.167 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.766 0.557 -1.234 1.00 0.00 H new ATOM 0 HG SER A 50 0.071 -1.546 -0.544 1.00 0.00 H new ATOM 699 N PRO A 51 -3.101 1.811 -1.004 1.00 0.00 N ATOM 700 CA PRO A 51 -4.563 1.721 -0.951 1.00 0.00 C ATOM 701 C PRO A 51 -5.056 0.278 -0.963 1.00 0.00 C ATOM 702 O PRO A 51 -5.466 -0.240 -2.002 1.00 0.00 O ATOM 703 CB PRO A 51 -5.010 2.449 -2.221 1.00 0.00 C ATOM 704 CG PRO A 51 -3.854 2.327 -3.153 1.00 0.00 C ATOM 705 CD PRO A 51 -2.622 2.342 -2.291 1.00 0.00 C ATOM 0 HA PRO A 51 -4.964 2.151 -0.033 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.908 1.996 -2.642 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.246 3.493 -2.017 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.915 1.405 -3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.840 3.150 -3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.830 1.723 -2.711 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.218 3.349 -2.185 1.00 0.00 H new ATOM 713 N TYR A 52 -5.013 -0.367 0.198 1.00 0.00 N ATOM 714 CA TYR A 52 -5.453 -1.751 0.320 1.00 0.00 C ATOM 715 C TYR A 52 -6.976 -1.842 0.305 1.00 0.00 C ATOM 716 O TYR A 52 -7.670 -0.885 0.651 1.00 0.00 O ATOM 717 CB TYR A 52 -4.907 -2.371 1.607 1.00 0.00 C ATOM 718 CG TYR A 52 -5.250 -3.835 1.768 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.477 -4.820 1.167 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.347 -4.232 2.522 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.788 -6.158 1.310 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.664 -5.568 2.673 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.882 -6.528 2.064 1.00 0.00 C ATOM 724 OH TYR A 52 -6.194 -7.860 2.211 1.00 0.00 O ATOM 0 H TYR A 52 -4.678 0.047 1.068 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.065 -2.305 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.823 -2.257 1.624 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.299 -1.819 2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.618 -4.535 0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.963 -3.483 2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.178 -6.911 0.834 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.519 -5.860 3.265 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.992 -7.949 2.773 1.00 0.00 H new