USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 235 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 LYS NZ :NH3+ 139:sc= 0.591 (180deg=0) USER MOD Set 1.2: A 26 SER OG : rot -81:sc= -0.0346 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= -0.115 (180deg=-0.638) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.00475 K(o=0.0047,f=-1.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.95! C(o=-1.9!,f=-3.1!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.268 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -1.13 (180deg=-1.62!) USER MOD Single : A 31 THR OG1 : rot -4:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 12.266 -3.771 -0.299 1.00 0.00 N ATOM 68 CA ASP A 5 13.192 -3.248 0.726 1.00 0.00 C ATOM 69 C ASP A 5 14.480 -2.762 0.100 1.00 0.00 C ATOM 70 O ASP A 5 14.856 -3.191 -0.972 1.00 0.00 O ATOM 71 CB ASP A 5 13.537 -4.328 1.680 1.00 0.00 C ATOM 72 CG ASP A 5 14.247 -5.477 0.937 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.545 -6.251 0.304 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.461 -5.507 1.047 1.00 0.00 O ATOM 0 HA ASP A 5 12.694 -2.420 1.231 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.183 -3.938 2.466 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.634 -4.700 2.164 1.00 0.00 H new ATOM 79 N THR A 6 15.129 -1.881 0.801 1.00 0.00 N ATOM 80 CA THR A 6 16.430 -1.340 0.284 1.00 0.00 C ATOM 81 C THR A 6 17.460 -2.328 0.870 1.00 0.00 C ATOM 82 O THR A 6 18.484 -2.659 0.308 1.00 0.00 O ATOM 83 CB THR A 6 16.577 0.080 0.830 1.00 0.00 C ATOM 84 OG1 THR A 6 15.288 0.644 0.593 1.00 0.00 O ATOM 85 CG2 THR A 6 17.503 0.924 -0.053 1.00 0.00 C ATOM 0 H THR A 6 14.826 -1.510 1.701 1.00 0.00 H new ATOM 0 HA THR A 6 16.533 -1.268 -0.799 1.00 0.00 H new ATOM 0 HB THR A 6 16.946 0.064 1.856 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.272 1.570 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.586 1.928 0.363 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.490 0.463 -0.090 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.092 0.982 -1.061 1.00 0.00 H new ATOM 93 N ILE A 7 17.101 -2.758 2.046 1.00 0.00 N ATOM 94 CA ILE A 7 17.853 -3.728 2.879 1.00 0.00 C ATOM 95 C ILE A 7 16.673 -4.356 3.637 1.00 0.00 C ATOM 96 O ILE A 7 15.745 -3.626 3.952 1.00 0.00 O ATOM 97 CB ILE A 7 18.850 -3.008 3.834 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.142 -2.069 4.789 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.890 -2.216 3.010 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.648 -2.824 6.053 1.00 0.00 C ATOM 0 H ILE A 7 16.241 -2.444 2.495 1.00 0.00 H new ATOM 0 HA ILE A 7 18.484 -4.432 2.337 1.00 0.00 H new ATOM 0 HB ILE A 7 19.348 -3.776 4.426 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.818 -1.266 5.082 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.295 -1.604 4.285 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.584 -1.715 3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.441 -2.901 2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.379 -1.473 2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.144 -2.125 6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.953 -3.610 5.759 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.500 -3.267 6.568 1.00 0.00 H new ATOM 112 N PRO A 8 16.665 -5.636 3.913 1.00 0.00 N ATOM 113 CA PRO A 8 15.545 -6.277 4.614 1.00 0.00 C ATOM 114 C PRO A 8 16.093 -6.620 6.001 1.00 0.00 C ATOM 115 O PRO A 8 16.848 -5.924 6.652 1.00 0.00 O ATOM 116 CB PRO A 8 15.304 -7.439 3.692 1.00 0.00 C ATOM 117 CG PRO A 8 16.744 -7.948 3.368 1.00 0.00 C ATOM 118 CD PRO A 8 17.659 -6.703 3.611 1.00 0.00 C ATOM 0 HA PRO A 8 14.616 -5.735 4.792 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.702 -8.213 4.169 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.773 -7.133 2.790 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.026 -8.780 4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.819 -8.302 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.350 -6.861 4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.261 -6.463 2.734 1.00 0.00 H new ATOM 126 N LYS A 9 15.636 -7.787 6.319 1.00 0.00 N ATOM 127 CA LYS A 9 15.879 -8.580 7.535 1.00 0.00 C ATOM 128 C LYS A 9 17.329 -8.360 8.009 1.00 0.00 C ATOM 129 O LYS A 9 17.646 -8.363 9.178 1.00 0.00 O ATOM 130 CB LYS A 9 15.684 -9.991 7.112 1.00 0.00 C ATOM 131 CG LYS A 9 15.660 -10.970 8.307 1.00 0.00 C ATOM 132 CD LYS A 9 14.317 -10.850 9.070 1.00 0.00 C ATOM 133 CE LYS A 9 14.354 -11.789 10.285 1.00 0.00 C ATOM 134 NZ LYS A 9 14.582 -13.194 9.829 1.00 0.00 N ATOM 0 H LYS A 9 15.014 -8.283 5.681 1.00 0.00 H new ATOM 0 HA LYS A 9 15.219 -8.305 8.358 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.748 -10.075 6.559 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.484 -10.276 6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.795 -11.992 7.952 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.490 -10.754 8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.157 -9.821 9.393 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.486 -11.112 8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.147 -11.485 10.968 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.416 -11.723 10.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.309 -13.853 10.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.008 -13.382 8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.588 -13.326 9.602 1.00 0.00 H new ATOM 148 N SER A 10 18.165 -8.177 7.020 1.00 0.00 N ATOM 149 CA SER A 10 19.626 -7.957 7.293 1.00 0.00 C ATOM 150 C SER A 10 19.846 -6.992 8.455 1.00 0.00 C ATOM 151 O SER A 10 20.689 -7.217 9.302 1.00 0.00 O ATOM 152 CB SER A 10 20.298 -7.413 6.013 1.00 0.00 C ATOM 153 OG SER A 10 21.689 -7.597 6.240 1.00 0.00 O ATOM 0 H SER A 10 17.904 -8.170 6.034 1.00 0.00 H new ATOM 0 HA SER A 10 20.073 -8.910 7.576 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.965 -7.955 5.128 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.057 -6.362 5.853 1.00 0.00 H new ATOM 0 HG SER A 10 22.193 -7.274 5.464 1.00 0.00 H new ATOM 159 N ARG A 11 19.086 -5.938 8.471 1.00 0.00 N ATOM 160 CA ARG A 11 19.225 -4.942 9.564 1.00 0.00 C ATOM 161 C ARG A 11 17.789 -4.716 10.008 1.00 0.00 C ATOM 162 O ARG A 11 17.380 -3.620 10.323 1.00 0.00 O ATOM 163 CB ARG A 11 19.852 -3.676 8.990 1.00 0.00 C ATOM 164 CG ARG A 11 21.150 -4.028 8.218 1.00 0.00 C ATOM 165 CD ARG A 11 21.684 -2.764 7.521 1.00 0.00 C ATOM 166 NE ARG A 11 21.837 -1.690 8.550 1.00 0.00 N ATOM 167 CZ ARG A 11 22.594 -0.666 8.314 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.140 0.238 7.509 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.750 -0.609 8.893 1.00 0.00 N ATOM 0 H ARG A 11 18.373 -5.722 7.774 1.00 0.00 H new ATOM 0 HA ARG A 11 19.859 -5.254 10.394 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.146 -3.181 8.323 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.076 -2.975 9.794 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.899 -4.423 8.904 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.950 -4.806 7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.641 -2.970 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.998 -2.444 6.737 1.00 0.00 H new ATOM 0 HE ARG A 11 21.344 -1.764 9.440 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.218 0.128 7.087 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.704 1.061 7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.045 -1.359 9.518 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.366 0.186 8.725 1.00 0.00 H new ATOM 183 N CYS A 12 17.079 -5.808 9.997 1.00 0.00 N ATOM 184 CA CYS A 12 15.656 -5.845 10.383 1.00 0.00 C ATOM 185 C CYS A 12 15.354 -7.143 11.115 1.00 0.00 C ATOM 186 O CYS A 12 15.423 -8.225 10.568 1.00 0.00 O ATOM 187 CB CYS A 12 14.804 -5.799 9.189 1.00 0.00 C ATOM 188 SG CYS A 12 14.066 -4.203 8.744 1.00 0.00 S ATOM 0 H CYS A 12 17.454 -6.716 9.721 1.00 0.00 H new ATOM 0 HA CYS A 12 15.456 -4.986 11.023 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.396 -6.144 8.341 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.995 -6.517 9.326 1.00 0.00 H new ATOM 193 N THR A 13 15.015 -6.985 12.345 1.00 0.00 N ATOM 194 CA THR A 13 14.687 -8.133 13.219 1.00 0.00 C ATOM 195 C THR A 13 13.510 -7.614 13.979 1.00 0.00 C ATOM 196 O THR A 13 13.446 -6.418 14.095 1.00 0.00 O ATOM 197 CB THR A 13 15.971 -8.375 14.012 1.00 0.00 C ATOM 198 OG1 THR A 13 16.245 -7.122 14.639 1.00 0.00 O ATOM 199 CG2 THR A 13 17.106 -8.534 12.958 1.00 0.00 C ATOM 0 H THR A 13 14.948 -6.076 12.803 1.00 0.00 H new ATOM 0 HA THR A 13 14.414 -9.094 12.784 1.00 0.00 H new ATOM 0 HB THR A 13 15.898 -9.220 14.697 1.00 0.00 H new ATOM 0 HG1 THR A 13 17.063 -7.196 15.174 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.053 -8.710 13.467 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.882 -9.379 12.306 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.178 -7.625 12.361 1.00 0.00 H new ATOM 207 N ALA A 14 12.629 -8.446 14.468 1.00 0.00 N ATOM 208 CA ALA A 14 11.420 -7.978 15.231 1.00 0.00 C ATOM 209 C ALA A 14 11.680 -6.679 15.981 1.00 0.00 C ATOM 210 O ALA A 14 10.842 -5.807 16.081 1.00 0.00 O ATOM 211 CB ALA A 14 11.010 -9.084 16.218 1.00 0.00 C ATOM 0 H ALA A 14 12.694 -9.459 14.371 1.00 0.00 H new ATOM 0 HA ALA A 14 10.618 -7.778 14.521 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.134 -8.763 16.781 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.773 -9.994 15.667 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.832 -9.280 16.906 1.00 0.00 H new ATOM 217 N PHE A 15 12.875 -6.586 16.480 1.00 0.00 N ATOM 218 CA PHE A 15 13.251 -5.362 17.237 1.00 0.00 C ATOM 219 C PHE A 15 13.308 -4.192 16.241 1.00 0.00 C ATOM 220 O PHE A 15 12.625 -3.196 16.359 1.00 0.00 O ATOM 221 CB PHE A 15 14.638 -5.598 17.905 1.00 0.00 C ATOM 222 CG PHE A 15 15.141 -4.294 18.548 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.776 -3.341 17.771 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.961 -4.046 19.896 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.222 -2.162 18.324 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.409 -2.865 20.452 1.00 0.00 C ATOM 227 CZ PHE A 15 16.038 -1.922 19.668 1.00 0.00 C ATOM 0 H PHE A 15 13.603 -7.296 16.399 1.00 0.00 H new ATOM 0 HA PHE A 15 12.526 -5.133 18.018 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.558 -6.379 18.661 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.355 -5.946 17.161 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.924 -3.525 16.717 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.468 -4.779 20.517 1.00 0.00 H new ATOM 0 HE1 PHE A 15 16.715 -1.427 17.706 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.266 -2.679 21.506 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.386 -0.998 20.106 1.00 0.00 H new ATOM 237 N GLN A 16 14.115 -4.336 15.234 1.00 0.00 N ATOM 238 CA GLN A 16 14.229 -3.235 14.248 1.00 0.00 C ATOM 239 C GLN A 16 13.021 -3.193 13.288 1.00 0.00 C ATOM 240 O GLN A 16 12.765 -2.202 12.639 1.00 0.00 O ATOM 241 CB GLN A 16 15.550 -3.486 13.545 1.00 0.00 C ATOM 242 CG GLN A 16 15.983 -2.280 12.756 1.00 0.00 C ATOM 243 CD GLN A 16 17.362 -1.761 13.193 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.177 -2.476 13.737 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.681 -0.521 12.981 1.00 0.00 N ATOM 0 H GLN A 16 14.693 -5.156 15.052 1.00 0.00 H new ATOM 0 HA GLN A 16 14.217 -2.251 14.717 1.00 0.00 H new ATOM 0 HB2 GLN A 16 16.315 -3.737 14.280 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.454 -4.344 12.880 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.012 -2.533 11.696 1.00 0.00 H new ATOM 0 HG3 GLN A 16 15.245 -1.487 12.874 1.00 0.00 H new ATOM 0 HE21 GLN A 16 17.017 0.106 12.526 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.595 -0.173 13.270 1.00 0.00 H new ATOM 254 N CYS A 17 12.300 -4.273 13.238 1.00 0.00 N ATOM 255 CA CYS A 17 11.110 -4.392 12.354 1.00 0.00 C ATOM 256 C CYS A 17 9.858 -3.919 13.078 1.00 0.00 C ATOM 257 O CYS A 17 8.867 -3.607 12.452 1.00 0.00 O ATOM 258 CB CYS A 17 10.975 -5.866 11.930 1.00 0.00 C ATOM 259 SG CYS A 17 12.324 -6.521 10.917 1.00 0.00 S ATOM 0 H CYS A 17 12.493 -5.107 13.792 1.00 0.00 H new ATOM 0 HA CYS A 17 11.232 -3.763 11.472 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.891 -6.477 12.829 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.042 -5.982 11.378 1.00 0.00 H new ATOM 264 N LYS A 18 9.914 -3.885 14.381 1.00 0.00 N ATOM 265 CA LYS A 18 8.715 -3.419 15.145 1.00 0.00 C ATOM 266 C LYS A 18 9.064 -2.134 15.900 1.00 0.00 C ATOM 267 O LYS A 18 8.300 -1.192 15.889 1.00 0.00 O ATOM 268 CB LYS A 18 8.281 -4.547 16.124 1.00 0.00 C ATOM 269 CG LYS A 18 6.743 -4.529 16.264 1.00 0.00 C ATOM 270 CD LYS A 18 6.294 -5.870 16.883 1.00 0.00 C ATOM 271 CE LYS A 18 4.785 -6.042 16.646 1.00 0.00 C ATOM 272 NZ LYS A 18 4.388 -7.447 16.955 1.00 0.00 N ATOM 0 H LYS A 18 10.721 -4.154 14.944 1.00 0.00 H new ATOM 0 HA LYS A 18 7.887 -3.201 14.470 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.614 -5.516 15.752 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.749 -4.401 17.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.429 -3.697 16.894 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.275 -4.385 15.290 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.844 -6.697 16.433 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.513 -5.885 17.951 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.226 -5.349 17.275 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.539 -5.803 15.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.367 -7.563 16.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.912 -8.100 16.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.608 -7.659 17.949 1.00 0.00 H new ATOM 286 N HIS A 19 10.205 -2.112 16.540 1.00 0.00 N ATOM 287 CA HIS A 19 10.619 -0.912 17.296 1.00 0.00 C ATOM 288 C HIS A 19 11.199 0.174 16.394 1.00 0.00 C ATOM 289 O HIS A 19 10.877 1.332 16.573 1.00 0.00 O ATOM 290 CB HIS A 19 11.667 -1.319 18.330 1.00 0.00 C ATOM 291 CG HIS A 19 11.211 -2.449 19.162 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.075 -2.986 18.999 1.00 0.00 N ATOM 293 CD2 HIS A 19 11.812 -3.143 20.191 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.959 -3.935 19.840 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.002 -4.088 20.613 1.00 0.00 N ATOM 0 H HIS A 19 10.868 -2.887 16.566 1.00 0.00 H new ATOM 0 HA HIS A 19 9.732 -0.498 17.776 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.591 -1.593 17.821 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.896 -0.467 18.970 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.796 -2.941 20.588 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.079 -4.557 19.908 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.150 -4.770 21.357 1.00 0.00 H new ATOM 303 N SER A 20 12.028 -0.156 15.434 1.00 0.00 N ATOM 304 CA SER A 20 12.565 0.943 14.602 1.00 0.00 C ATOM 305 C SER A 20 11.570 1.215 13.488 1.00 0.00 C ATOM 306 O SER A 20 11.720 0.704 12.400 1.00 0.00 O ATOM 307 CB SER A 20 13.905 0.466 14.099 1.00 0.00 C ATOM 308 OG SER A 20 14.607 0.053 15.263 1.00 0.00 O ATOM 0 H SER A 20 12.341 -1.099 15.203 1.00 0.00 H new ATOM 0 HA SER A 20 12.704 1.881 15.140 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.792 -0.357 13.393 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.437 1.262 13.578 1.00 0.00 H new ATOM 0 HG SER A 20 15.495 -0.274 15.010 1.00 0.00 H new ATOM 314 N MET A 21 10.563 1.998 13.756 1.00 0.00 N ATOM 315 CA MET A 21 9.553 2.308 12.702 1.00 0.00 C ATOM 316 C MET A 21 10.221 2.613 11.366 1.00 0.00 C ATOM 317 O MET A 21 9.900 1.966 10.398 1.00 0.00 O ATOM 318 CB MET A 21 8.726 3.504 13.172 1.00 0.00 C ATOM 319 CG MET A 21 7.856 3.062 14.356 1.00 0.00 C ATOM 320 SD MET A 21 7.464 4.331 15.579 1.00 0.00 S ATOM 321 CE MET A 21 9.033 4.231 16.479 1.00 0.00 C ATOM 0 H MET A 21 10.394 2.438 14.660 1.00 0.00 H new ATOM 0 HA MET A 21 8.911 1.441 12.548 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.381 4.324 13.469 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.100 3.874 12.360 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.920 2.665 13.963 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.362 2.241 14.865 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.025 4.944 17.304 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.163 3.223 16.872 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.856 4.466 15.804 1.00 0.00 H new ATOM 331 N LYS A 22 11.125 3.554 11.303 1.00 0.00 N ATOM 332 CA LYS A 22 11.768 3.835 9.973 1.00 0.00 C ATOM 333 C LYS A 22 12.355 2.589 9.302 1.00 0.00 C ATOM 334 O LYS A 22 12.566 2.564 8.107 1.00 0.00 O ATOM 335 CB LYS A 22 12.909 4.893 10.152 1.00 0.00 C ATOM 336 CG LYS A 22 12.446 6.322 9.787 1.00 0.00 C ATOM 337 CD LYS A 22 12.168 6.356 8.269 1.00 0.00 C ATOM 338 CE LYS A 22 11.760 7.750 7.811 1.00 0.00 C ATOM 339 NZ LYS A 22 11.317 7.654 6.389 1.00 0.00 N ATOM 0 H LYS A 22 11.443 4.128 12.084 1.00 0.00 H new ATOM 0 HA LYS A 22 10.977 4.211 9.324 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.256 4.879 11.185 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.758 4.618 9.527 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.548 6.587 10.346 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.212 7.051 10.051 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.059 6.039 7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.378 5.646 8.026 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.955 8.137 8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.597 8.442 7.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.474 8.246 6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.081 7.983 5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.087 6.665 6.163 1.00 0.00 H new ATOM 353 N TYR A 23 12.609 1.575 10.072 1.00 0.00 N ATOM 354 CA TYR A 23 13.177 0.343 9.478 1.00 0.00 C ATOM 355 C TYR A 23 12.048 -0.437 8.837 1.00 0.00 C ATOM 356 O TYR A 23 12.157 -0.848 7.697 1.00 0.00 O ATOM 357 CB TYR A 23 13.902 -0.457 10.615 1.00 0.00 C ATOM 358 CG TYR A 23 15.383 -0.064 10.488 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.823 1.174 10.919 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.296 -0.933 9.934 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.149 1.530 10.794 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.621 -0.578 9.811 1.00 0.00 C ATOM 363 CZ TYR A 23 18.054 0.655 10.241 1.00 0.00 C ATOM 364 OH TYR A 23 19.377 1.019 10.119 1.00 0.00 O ATOM 0 H TYR A 23 12.449 1.546 11.079 1.00 0.00 H new ATOM 0 HA TYR A 23 13.912 0.556 8.702 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.506 -0.196 11.597 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.766 -1.531 10.492 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.122 1.868 11.358 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.969 -1.904 9.592 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.479 2.501 11.132 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.324 -1.272 9.374 1.00 0.00 H new ATOM 0 HH TYR A 23 19.882 0.286 9.709 1.00 0.00 H new ATOM 374 N ARG A 24 10.969 -0.626 9.531 1.00 0.00 N ATOM 375 CA ARG A 24 9.845 -1.396 8.925 1.00 0.00 C ATOM 376 C ARG A 24 9.003 -0.529 7.938 1.00 0.00 C ATOM 377 O ARG A 24 8.473 -1.021 6.957 1.00 0.00 O ATOM 378 CB ARG A 24 9.088 -1.920 10.172 1.00 0.00 C ATOM 379 CG ARG A 24 8.521 -0.811 11.054 1.00 0.00 C ATOM 380 CD ARG A 24 7.183 -0.322 10.518 1.00 0.00 C ATOM 381 NE ARG A 24 6.184 -0.698 11.549 1.00 0.00 N ATOM 382 CZ ARG A 24 5.675 0.215 12.315 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.723 0.963 11.851 1.00 0.00 N ATOM 384 NH2 ARG A 24 6.162 0.327 13.509 1.00 0.00 N ATOM 0 H ARG A 24 10.812 -0.288 10.480 1.00 0.00 H new ATOM 0 HA ARG A 24 10.152 -2.217 8.278 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.273 -2.566 9.847 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.765 -2.535 10.766 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.397 -1.179 12.073 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.225 0.020 11.098 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.195 0.756 10.357 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.951 -0.785 9.559 1.00 0.00 H new ATOM 0 HE ARG A 24 5.899 -1.672 11.654 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.387 0.828 10.898 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.310 1.687 12.439 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.916 -0.290 13.812 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.792 1.032 14.147 1.00 0.00 H new ATOM 398 N LEU A 25 8.914 0.749 8.219 1.00 0.00 N ATOM 399 CA LEU A 25 8.151 1.742 7.406 1.00 0.00 C ATOM 400 C LEU A 25 8.962 2.349 6.264 1.00 0.00 C ATOM 401 O LEU A 25 8.443 3.154 5.513 1.00 0.00 O ATOM 402 CB LEU A 25 7.678 2.854 8.361 1.00 0.00 C ATOM 403 CG LEU A 25 6.241 2.610 8.888 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.128 3.262 10.288 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.226 3.305 7.946 1.00 0.00 C ATOM 0 H LEU A 25 9.370 1.164 9.031 1.00 0.00 H new ATOM 0 HA LEU A 25 7.316 1.226 6.933 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.365 2.921 9.205 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.714 3.813 7.844 1.00 0.00 H new ATOM 0 HG LEU A 25 6.034 1.541 8.934 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.124 3.105 10.683 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.857 2.809 10.960 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.323 4.331 10.208 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.214 3.136 8.313 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.428 4.376 7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.321 2.893 6.941 1.00 0.00 H new ATOM 417 N SER A 26 10.213 1.992 6.148 1.00 0.00 N ATOM 418 CA SER A 26 11.006 2.582 5.024 1.00 0.00 C ATOM 419 C SER A 26 12.022 1.597 4.464 1.00 0.00 C ATOM 420 O SER A 26 11.993 1.350 3.277 1.00 0.00 O ATOM 421 CB SER A 26 11.729 3.870 5.510 1.00 0.00 C ATOM 422 OG SER A 26 10.689 4.738 5.960 1.00 0.00 O ATOM 0 H SER A 26 10.709 1.341 6.757 1.00 0.00 H new ATOM 0 HA SER A 26 10.311 2.828 4.222 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.431 3.648 6.314 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.302 4.328 4.704 1.00 0.00 H new ATOM 0 HG SER A 26 10.286 5.192 5.191 1.00 0.00 H new ATOM 428 N PHE A 27 12.897 1.042 5.258 1.00 0.00 N ATOM 429 CA PHE A 27 13.881 0.077 4.659 1.00 0.00 C ATOM 430 C PHE A 27 13.290 -1.278 4.266 1.00 0.00 C ATOM 431 O PHE A 27 13.428 -1.686 3.129 1.00 0.00 O ATOM 432 CB PHE A 27 15.013 -0.197 5.634 1.00 0.00 C ATOM 433 CG PHE A 27 15.815 1.083 6.000 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.600 2.318 5.396 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.790 0.996 6.974 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.343 3.421 5.764 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.534 2.101 7.342 1.00 0.00 C ATOM 438 CZ PHE A 27 17.311 3.315 6.734 1.00 0.00 C ATOM 0 H PHE A 27 12.979 1.203 6.262 1.00 0.00 H new ATOM 0 HA PHE A 27 14.225 0.569 3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.604 -0.637 6.544 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.690 -0.933 5.200 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.844 2.414 4.631 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.974 0.048 7.457 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.163 4.373 5.287 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.291 2.012 8.107 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.893 4.179 7.017 1.00 0.00 H new ATOM 448 N CYS A 28 12.670 -1.929 5.214 1.00 0.00 N ATOM 449 CA CYS A 28 12.036 -3.259 5.019 1.00 0.00 C ATOM 450 C CYS A 28 10.547 -3.256 4.758 1.00 0.00 C ATOM 451 O CYS A 28 9.837 -4.145 5.210 1.00 0.00 O ATOM 452 CB CYS A 28 12.301 -4.036 6.241 1.00 0.00 C ATOM 453 SG CYS A 28 14.042 -4.146 6.723 1.00 0.00 S ATOM 0 H CYS A 28 12.575 -1.569 6.164 1.00 0.00 H new ATOM 0 HA CYS A 28 12.470 -3.683 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.740 -3.592 7.063 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.915 -5.046 6.101 1.00 0.00 H new ATOM 458 N ARG A 29 10.087 -2.279 4.036 1.00 0.00 N ATOM 459 CA ARG A 29 8.636 -2.244 3.754 1.00 0.00 C ATOM 460 C ARG A 29 8.177 -3.558 3.103 1.00 0.00 C ATOM 461 O ARG A 29 7.007 -3.875 3.077 1.00 0.00 O ATOM 462 CB ARG A 29 8.363 -1.075 2.824 1.00 0.00 C ATOM 463 CG ARG A 29 8.575 0.263 3.546 1.00 0.00 C ATOM 464 CD ARG A 29 8.160 1.415 2.609 1.00 0.00 C ATOM 465 NE ARG A 29 6.705 1.251 2.292 1.00 0.00 N ATOM 466 CZ ARG A 29 6.118 2.074 1.477 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.333 1.910 0.212 1.00 0.00 N ATOM 468 NH2 ARG A 29 5.351 3.009 1.957 1.00 0.00 N ATOM 0 H ARG A 29 10.640 -1.520 3.638 1.00 0.00 H new ATOM 0 HA ARG A 29 8.082 -2.124 4.685 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.022 -1.133 1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.340 -1.133 2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.985 0.293 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.620 0.372 3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.340 2.378 3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.754 1.396 1.695 1.00 0.00 H new ATOM 0 HE ARG A 29 6.174 0.491 2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.943 1.158 -0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.893 2.533 -0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.216 3.090 2.965 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.885 3.661 1.326 1.00 0.00 H new ATOM 482 N LYS A 30 9.139 -4.295 2.612 1.00 0.00 N ATOM 483 CA LYS A 30 8.878 -5.591 1.937 1.00 0.00 C ATOM 484 C LYS A 30 8.134 -6.555 2.832 1.00 0.00 C ATOM 485 O LYS A 30 7.367 -7.348 2.325 1.00 0.00 O ATOM 486 CB LYS A 30 10.229 -6.194 1.496 1.00 0.00 C ATOM 487 CG LYS A 30 11.206 -6.412 2.678 1.00 0.00 C ATOM 488 CD LYS A 30 10.835 -7.686 3.453 1.00 0.00 C ATOM 489 CE LYS A 30 12.071 -8.543 3.649 1.00 0.00 C ATOM 490 NZ LYS A 30 12.695 -8.818 2.316 1.00 0.00 N ATOM 0 H LYS A 30 10.125 -4.039 2.655 1.00 0.00 H new ATOM 0 HA LYS A 30 8.242 -5.414 1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.051 -7.147 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.694 -5.534 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.227 -6.491 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.176 -5.551 3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.406 -7.423 4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.075 -8.246 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.782 -8.033 4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.805 -9.479 4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.378 -9.597 2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.955 -9.083 1.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.186 -7.965 1.980 1.00 0.00 H new ATOM 504 N THR A 31 8.362 -6.471 4.120 1.00 0.00 N ATOM 505 CA THR A 31 7.613 -7.446 4.984 1.00 0.00 C ATOM 506 C THR A 31 7.738 -7.129 6.438 1.00 0.00 C ATOM 507 O THR A 31 6.801 -7.269 7.196 1.00 0.00 O ATOM 508 CB THR A 31 8.122 -8.918 4.838 1.00 0.00 C ATOM 509 OG1 THR A 31 7.787 -9.509 3.586 1.00 0.00 O ATOM 510 CG2 THR A 31 7.522 -9.878 5.874 1.00 0.00 C ATOM 0 H THR A 31 8.989 -5.818 4.590 1.00 0.00 H new ATOM 0 HA THR A 31 6.583 -7.355 4.638 1.00 0.00 H new ATOM 0 HB THR A 31 9.199 -8.805 4.963 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.231 -8.889 3.070 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.919 -10.881 5.714 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.783 -9.540 6.877 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.437 -9.896 5.768 1.00 0.00 H new ATOM 518 N CYS A 32 8.898 -6.687 6.819 1.00 0.00 N ATOM 519 CA CYS A 32 9.051 -6.390 8.275 1.00 0.00 C ATOM 520 C CYS A 32 8.124 -5.322 8.753 1.00 0.00 C ATOM 521 O CYS A 32 7.765 -5.299 9.916 1.00 0.00 O ATOM 522 CB CYS A 32 10.462 -5.978 8.535 1.00 0.00 C ATOM 523 SG CYS A 32 11.530 -7.273 9.214 1.00 0.00 S ATOM 0 H CYS A 32 9.712 -6.523 6.226 1.00 0.00 H new ATOM 0 HA CYS A 32 8.797 -7.297 8.824 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.898 -5.622 7.601 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.456 -5.135 9.226 1.00 0.00 H new ATOM 528 N GLY A 33 7.761 -4.473 7.840 1.00 0.00 N ATOM 529 CA GLY A 33 6.854 -3.396 8.265 1.00 0.00 C ATOM 530 C GLY A 33 5.602 -3.118 7.487 1.00 0.00 C ATOM 531 O GLY A 33 4.650 -2.585 8.028 1.00 0.00 O ATOM 0 H GLY A 33 8.041 -4.478 6.859 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.557 -3.609 9.292 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.434 -2.473 8.286 1.00 0.00 H new