USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.217 (180deg=-0.904) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -1.7! (180deg=-2.44!) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0327 USER MOD Single : A 26 THR OG1 : rot 90:sc= 0.698 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.78! C(o=-7.9!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.7 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.783 USER MOD Single : A 39 CYS SG : rot -69:sc= -6.67! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 5.222 4.811 2.462 1.00 0.00 N ATOM 100 CA LEU A 15 4.545 4.721 1.171 1.00 0.00 C ATOM 101 C LEU A 15 3.227 5.487 1.210 1.00 0.00 C ATOM 102 O LEU A 15 2.165 4.923 0.946 1.00 0.00 O ATOM 103 CB LEU A 15 4.269 3.256 0.818 1.00 0.00 C ATOM 104 CG LEU A 15 5.529 2.414 1.041 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.166 0.930 0.959 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.567 2.736 -0.038 1.00 0.00 C ATOM 0 HA LEU A 15 5.194 5.159 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.453 2.874 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.950 3.178 -0.221 1.00 0.00 H new ATOM 0 HG LEU A 15 5.944 2.642 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.060 0.327 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.428 0.693 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.750 0.711 -0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.461 2.134 0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.153 2.510 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.827 3.793 0.012 1.00 0.00 H new ATOM 118 N SER A 16 3.301 6.775 1.539 1.00 0.00 N ATOM 119 CA SER A 16 2.102 7.609 1.609 1.00 0.00 C ATOM 120 C SER A 16 1.136 7.248 0.487 1.00 0.00 C ATOM 121 O SER A 16 -0.045 6.997 0.724 1.00 0.00 O ATOM 122 CB SER A 16 2.487 9.084 1.500 1.00 0.00 C ATOM 123 OG SER A 16 1.350 9.837 1.097 1.00 0.00 O ATOM 0 H SER A 16 4.170 7.261 1.760 1.00 0.00 H new ATOM 0 HA SER A 16 1.612 7.432 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.857 9.447 2.459 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.295 9.209 0.779 1.00 0.00 H new ATOM 0 HG SER A 16 1.593 10.784 1.027 1.00 0.00 H new ATOM 129 N LYS A 17 1.654 7.210 -0.736 1.00 0.00 N ATOM 130 CA LYS A 17 0.842 6.861 -1.893 1.00 0.00 C ATOM 131 C LYS A 17 1.750 6.522 -3.071 1.00 0.00 C ATOM 132 O LYS A 17 2.647 7.291 -3.416 1.00 0.00 O ATOM 133 CB LYS A 17 -0.081 8.038 -2.256 1.00 0.00 C ATOM 134 CG LYS A 17 -1.507 7.534 -2.515 1.00 0.00 C ATOM 135 CD LYS A 17 -1.533 6.699 -3.796 1.00 0.00 C ATOM 136 CE LYS A 17 -2.924 6.087 -3.978 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.959 7.084 -3.586 1.00 0.00 N ATOM 0 H LYS A 17 2.630 7.416 -0.950 1.00 0.00 H new ATOM 0 HA LYS A 17 0.228 5.992 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.087 8.768 -1.446 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.299 8.548 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.850 6.935 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.191 8.378 -2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.283 7.323 -4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.781 5.911 -3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.068 5.786 -5.016 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.020 5.188 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.879 6.804 -3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.028 7.124 -2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.694 8.021 -3.952 1.00 0.00 H new ATOM 151 N TRP A 18 1.511 5.364 -3.678 1.00 0.00 N ATOM 152 CA TRP A 18 2.314 4.919 -4.814 1.00 0.00 C ATOM 153 C TRP A 18 1.423 4.713 -6.038 1.00 0.00 C ATOM 154 O TRP A 18 0.201 4.626 -5.917 1.00 0.00 O ATOM 155 CB TRP A 18 3.014 3.596 -4.462 1.00 0.00 C ATOM 156 CG TRP A 18 4.391 3.850 -3.923 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.743 4.878 -3.114 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.602 3.069 -4.135 1.00 0.00 C ATOM 159 NE1 TRP A 18 6.092 4.777 -2.824 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.665 3.677 -3.430 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.877 1.901 -4.869 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.955 3.147 -3.450 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.172 1.365 -4.891 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.210 1.986 -4.184 1.00 0.00 C ATOM 0 H TRP A 18 0.771 4.718 -3.404 1.00 0.00 H new ATOM 0 HA TRP A 18 3.061 5.680 -5.041 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.424 3.052 -3.724 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.076 2.965 -5.349 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.079 5.650 -2.754 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.601 5.435 -2.234 1.00 0.00 H new ATOM 0 HE3 TRP A 18 5.085 1.414 -5.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.751 3.630 -2.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.371 0.467 -5.457 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.206 1.568 -4.206 1.00 0.00 H new ATOM 175 N LYS A 19 2.041 4.629 -7.212 1.00 0.00 N ATOM 176 CA LYS A 19 1.292 4.425 -8.449 1.00 0.00 C ATOM 177 C LYS A 19 1.298 2.948 -8.835 1.00 0.00 C ATOM 178 O LYS A 19 2.248 2.225 -8.540 1.00 0.00 O ATOM 179 CB LYS A 19 1.907 5.257 -9.582 1.00 0.00 C ATOM 180 CG LYS A 19 2.410 6.598 -9.033 1.00 0.00 C ATOM 181 CD LYS A 19 1.262 7.359 -8.355 1.00 0.00 C ATOM 182 CE LYS A 19 0.111 7.563 -9.347 1.00 0.00 C ATOM 183 NZ LYS A 19 0.663 7.831 -10.704 1.00 0.00 N ATOM 0 H LYS A 19 3.051 4.698 -7.334 1.00 0.00 H new ATOM 0 HA LYS A 19 0.263 4.745 -8.287 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.731 4.710 -10.040 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.165 5.429 -10.362 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.215 6.427 -8.318 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.825 7.198 -9.843 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.910 6.804 -7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.617 8.324 -7.994 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.524 6.677 -9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.515 8.396 -9.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.068 8.278 -11.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.482 8.467 -10.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.960 6.935 -11.141 1.00 0.00 H new ATOM 197 N TYR A 20 0.231 2.506 -9.490 1.00 0.00 N ATOM 198 CA TYR A 20 0.128 1.112 -9.906 1.00 0.00 C ATOM 199 C TYR A 20 1.359 0.699 -10.708 1.00 0.00 C ATOM 200 O TYR A 20 1.858 -0.420 -10.570 1.00 0.00 O ATOM 201 CB TYR A 20 -1.127 0.916 -10.760 1.00 0.00 C ATOM 202 CG TYR A 20 -1.221 -0.527 -11.194 1.00 0.00 C ATOM 203 CD1 TYR A 20 -1.847 -1.468 -10.367 1.00 0.00 C ATOM 204 CD2 TYR A 20 -0.682 -0.924 -12.423 1.00 0.00 C ATOM 205 CE1 TYR A 20 -1.934 -2.806 -10.771 1.00 0.00 C ATOM 206 CE2 TYR A 20 -0.768 -2.262 -12.826 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.394 -3.203 -12.001 1.00 0.00 C ATOM 208 OH TYR A 20 -1.481 -4.522 -12.398 1.00 0.00 O ATOM 0 H TYR A 20 -0.569 3.086 -9.743 1.00 0.00 H new ATOM 0 HA TYR A 20 0.064 0.489 -9.014 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.014 1.194 -10.191 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.091 1.568 -11.633 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.262 -1.162 -9.418 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.200 -0.198 -13.061 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.418 -3.532 -10.134 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.351 -2.568 -13.774 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.058 -4.628 -13.276 1.00 0.00 H new ATOM 218 N ALA A 21 1.838 1.608 -11.550 1.00 0.00 N ATOM 219 CA ALA A 21 3.005 1.334 -12.381 1.00 0.00 C ATOM 220 C ALA A 21 4.217 0.971 -11.526 1.00 0.00 C ATOM 221 O ALA A 21 4.743 -0.138 -11.621 1.00 0.00 O ATOM 222 CB ALA A 21 3.334 2.559 -13.236 1.00 0.00 C ATOM 0 H ALA A 21 1.438 2.538 -11.675 1.00 0.00 H new ATOM 0 HA ALA A 21 2.770 0.487 -13.025 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.207 2.348 -13.854 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.484 2.795 -13.876 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.546 3.409 -12.587 1.00 0.00 H new ATOM 228 N GLU A 22 4.663 1.914 -10.700 1.00 0.00 N ATOM 229 CA GLU A 22 5.825 1.676 -9.849 1.00 0.00 C ATOM 230 C GLU A 22 5.574 0.516 -8.889 1.00 0.00 C ATOM 231 O GLU A 22 6.495 -0.228 -8.553 1.00 0.00 O ATOM 232 CB GLU A 22 6.175 2.942 -9.059 1.00 0.00 C ATOM 233 CG GLU A 22 5.036 3.299 -8.101 1.00 0.00 C ATOM 234 CD GLU A 22 5.426 4.515 -7.266 1.00 0.00 C ATOM 235 OE1 GLU A 22 6.613 4.736 -7.097 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.531 5.206 -6.809 1.00 0.00 O ATOM 0 H GLU A 22 4.244 2.839 -10.602 1.00 0.00 H new ATOM 0 HA GLU A 22 6.664 1.413 -10.493 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.096 2.786 -8.498 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.356 3.769 -9.745 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.127 3.510 -8.664 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.818 2.453 -7.449 1.00 0.00 H new ATOM 243 N LEU A 23 4.329 0.365 -8.448 1.00 0.00 N ATOM 244 CA LEU A 23 3.993 -0.712 -7.523 1.00 0.00 C ATOM 245 C LEU A 23 4.348 -2.066 -8.132 1.00 0.00 C ATOM 246 O LEU A 23 5.108 -2.841 -7.551 1.00 0.00 O ATOM 247 CB LEU A 23 2.489 -0.671 -7.198 1.00 0.00 C ATOM 248 CG LEU A 23 2.264 -0.154 -5.770 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.818 0.322 -5.623 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.531 -1.278 -4.765 1.00 0.00 C ATOM 0 H LEU A 23 3.547 0.965 -8.711 1.00 0.00 H new ATOM 0 HA LEU A 23 4.567 -0.576 -6.606 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.974 -0.026 -7.910 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.061 -1.668 -7.302 1.00 0.00 H new ATOM 0 HG LEU A 23 2.945 0.675 -5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.657 0.689 -4.609 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.625 1.125 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.140 -0.508 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.370 -0.907 -3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.852 -2.108 -4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.561 -1.620 -4.867 1.00 0.00 H new ATOM 262 N ARG A 24 3.797 -2.341 -9.311 1.00 0.00 N ATOM 263 CA ARG A 24 4.062 -3.604 -9.986 1.00 0.00 C ATOM 264 C ARG A 24 5.537 -3.717 -10.355 1.00 0.00 C ATOM 265 O ARG A 24 6.172 -4.744 -10.110 1.00 0.00 O ATOM 266 CB ARG A 24 3.203 -3.711 -11.250 1.00 0.00 C ATOM 267 CG ARG A 24 3.442 -5.069 -11.929 1.00 0.00 C ATOM 268 CD ARG A 24 2.122 -5.604 -12.493 1.00 0.00 C ATOM 269 NE ARG A 24 1.232 -5.992 -11.404 1.00 0.00 N ATOM 270 CZ ARG A 24 0.262 -6.883 -11.591 1.00 0.00 C ATOM 271 NH1 ARG A 24 0.091 -7.425 -12.765 1.00 0.00 N ATOM 272 NH2 ARG A 24 -0.518 -7.213 -10.599 1.00 0.00 N ATOM 0 H ARG A 24 3.171 -1.712 -9.813 1.00 0.00 H new ATOM 0 HA ARG A 24 3.809 -4.418 -9.307 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.149 -3.602 -10.995 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.449 -2.902 -11.938 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.174 -4.962 -12.730 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.856 -5.777 -11.211 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.645 -4.841 -13.109 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.314 -6.461 -13.139 1.00 0.00 H new ATOM 0 HE ARG A 24 1.356 -5.572 -10.483 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.701 -7.166 -13.540 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.653 -8.108 -12.908 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.384 -6.788 -9.682 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.262 -7.896 -10.741 1.00 0.00 H new ATOM 286 N ASP A 25 6.079 -2.661 -10.945 1.00 0.00 N ATOM 287 CA ASP A 25 7.479 -2.662 -11.341 1.00 0.00 C ATOM 288 C ASP A 25 8.377 -2.954 -10.144 1.00 0.00 C ATOM 289 O ASP A 25 9.202 -3.866 -10.182 1.00 0.00 O ATOM 290 CB ASP A 25 7.854 -1.307 -11.943 1.00 0.00 C ATOM 291 CG ASP A 25 9.211 -1.400 -12.633 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.336 -2.203 -13.543 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.105 -0.668 -12.243 1.00 0.00 O ATOM 0 H ASP A 25 5.575 -1.800 -11.158 1.00 0.00 H new ATOM 0 HA ASP A 25 7.623 -3.443 -12.087 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.094 -0.995 -12.659 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.886 -0.549 -11.161 1.00 0.00 H new ATOM 298 N THR A 26 8.212 -2.175 -9.083 1.00 0.00 N ATOM 299 CA THR A 26 9.017 -2.356 -7.881 1.00 0.00 C ATOM 300 C THR A 26 8.851 -3.761 -7.310 1.00 0.00 C ATOM 301 O THR A 26 9.800 -4.336 -6.778 1.00 0.00 O ATOM 302 CB THR A 26 8.617 -1.328 -6.823 1.00 0.00 C ATOM 303 OG1 THR A 26 8.531 -0.044 -7.424 1.00 0.00 O ATOM 304 CG2 THR A 26 9.669 -1.305 -5.713 1.00 0.00 C ATOM 0 H THR A 26 7.533 -1.416 -9.029 1.00 0.00 H new ATOM 0 HA THR A 26 10.063 -2.215 -8.155 1.00 0.00 H new ATOM 0 HB THR A 26 7.649 -1.596 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.620 0.103 -7.753 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.385 -0.572 -4.958 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.736 -2.292 -5.254 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.637 -1.035 -6.135 1.00 0.00 H new ATOM 312 N ILE A 27 7.643 -4.311 -7.413 1.00 0.00 N ATOM 313 CA ILE A 27 7.390 -5.650 -6.884 1.00 0.00 C ATOM 314 C ILE A 27 7.954 -6.718 -7.821 1.00 0.00 C ATOM 315 O ILE A 27 8.205 -7.848 -7.402 1.00 0.00 O ATOM 316 CB ILE A 27 5.877 -5.858 -6.667 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.636 -6.451 -5.271 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.298 -6.804 -7.730 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.168 -6.857 -5.123 1.00 0.00 C ATOM 0 H ILE A 27 6.838 -3.861 -7.849 1.00 0.00 H new ATOM 0 HA ILE A 27 7.896 -5.745 -5.923 1.00 0.00 H new ATOM 0 HB ILE A 27 5.379 -4.892 -6.752 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.279 -7.318 -5.119 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.899 -5.721 -4.506 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.230 -6.936 -7.557 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.455 -6.378 -8.721 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.798 -7.771 -7.668 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.005 -7.277 -4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.533 -5.981 -5.255 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.919 -7.603 -5.878 1.00 0.00 H new ATOM 331 N ASN A 28 8.144 -6.357 -9.088 1.00 0.00 N ATOM 332 CA ASN A 28 8.672 -7.304 -10.072 1.00 0.00 C ATOM 333 C ASN A 28 10.135 -6.998 -10.397 1.00 0.00 C ATOM 334 O ASN A 28 10.774 -7.729 -11.154 1.00 0.00 O ATOM 335 CB ASN A 28 7.818 -7.254 -11.350 1.00 0.00 C ATOM 336 CG ASN A 28 8.569 -6.556 -12.481 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.009 -5.342 -12.305 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.760 -7.135 -13.551 1.00 0.00 N flip ATOM 0 H ASN A 28 7.944 -5.427 -9.456 1.00 0.00 H new ATOM 0 HA ASN A 28 8.626 -8.307 -9.648 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.553 -8.266 -11.655 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.885 -6.727 -11.148 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.414 -8.085 -13.686 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.264 -6.664 -14.303 1.00 0.00 H new ATOM 345 N THR A 29 10.662 -5.919 -9.819 1.00 0.00 N ATOM 346 CA THR A 29 12.055 -5.537 -10.056 1.00 0.00 C ATOM 347 C THR A 29 12.853 -5.609 -8.758 1.00 0.00 C ATOM 348 O THR A 29 13.939 -6.188 -8.718 1.00 0.00 O ATOM 349 CB THR A 29 12.129 -4.112 -10.618 1.00 0.00 C ATOM 350 OG1 THR A 29 11.399 -3.235 -9.773 1.00 0.00 O ATOM 351 CG2 THR A 29 11.537 -4.070 -12.035 1.00 0.00 C ATOM 0 H THR A 29 10.152 -5.299 -9.189 1.00 0.00 H new ATOM 0 HA THR A 29 12.481 -6.232 -10.780 1.00 0.00 H new ATOM 0 HB THR A 29 13.172 -3.799 -10.661 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.516 -3.618 -9.589 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.595 -3.053 -12.424 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.101 -4.740 -12.685 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.495 -4.387 -12.003 1.00 0.00 H new ATOM 359 N SER A 30 12.305 -5.022 -7.700 1.00 0.00 N ATOM 360 CA SER A 30 12.974 -5.028 -6.403 1.00 0.00 C ATOM 361 C SER A 30 12.523 -6.234 -5.583 1.00 0.00 C ATOM 362 O SER A 30 11.564 -6.915 -5.944 1.00 0.00 O ATOM 363 CB SER A 30 12.658 -3.733 -5.648 1.00 0.00 C ATOM 364 OG SER A 30 13.749 -2.832 -5.785 1.00 0.00 O ATOM 0 H SER A 30 11.407 -4.539 -7.713 1.00 0.00 H new ATOM 0 HA SER A 30 14.050 -5.095 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.747 -3.282 -6.042 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.478 -3.947 -4.594 1.00 0.00 H new ATOM 0 HG SER A 30 13.550 -2.001 -5.305 1.00 0.00 H new ATOM 370 N CYS A 31 13.219 -6.490 -4.481 1.00 0.00 N ATOM 371 CA CYS A 31 12.873 -7.618 -3.622 1.00 0.00 C ATOM 372 C CYS A 31 13.420 -7.413 -2.214 1.00 0.00 C ATOM 373 O CYS A 31 14.621 -7.221 -2.022 1.00 0.00 O ATOM 374 CB CYS A 31 13.444 -8.912 -4.207 1.00 0.00 C ATOM 375 SG CYS A 31 12.632 -10.332 -3.433 1.00 0.00 S ATOM 0 H CYS A 31 14.017 -5.940 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 31 11.786 -7.687 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.290 -8.935 -5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.520 -8.957 -4.037 1.00 0.00 H new ATOM 0 HG CYS A 31 13.114 -11.432 -3.930 1.00 0.00 H new ATOM 381 N ASP A 32 12.526 -7.463 -1.232 1.00 0.00 N ATOM 382 CA ASP A 32 12.918 -7.290 0.161 1.00 0.00 C ATOM 383 C ASP A 32 11.719 -7.526 1.073 1.00 0.00 C ATOM 384 O ASP A 32 10.636 -6.987 0.840 1.00 0.00 O ATOM 385 CB ASP A 32 13.475 -5.876 0.386 1.00 0.00 C ATOM 386 CG ASP A 32 14.605 -5.913 1.412 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.324 -6.212 2.562 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.732 -5.640 1.034 1.00 0.00 O ATOM 0 H ASP A 32 11.529 -7.621 -1.375 1.00 0.00 H new ATOM 0 HA ASP A 32 13.696 -8.016 0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.842 -5.467 -0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.681 -5.215 0.732 1.00 0.00 H new ATOM 393 N ILE A 33 11.917 -8.333 2.109 1.00 0.00 N ATOM 394 CA ILE A 33 10.841 -8.635 3.048 1.00 0.00 C ATOM 395 C ILE A 33 9.993 -7.393 3.313 1.00 0.00 C ATOM 396 O ILE A 33 8.770 -7.477 3.431 1.00 0.00 O ATOM 397 CB ILE A 33 11.429 -9.145 4.367 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.680 -8.323 4.726 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.810 -10.620 4.223 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.828 -8.245 6.247 1.00 0.00 C ATOM 0 H ILE A 33 12.805 -8.787 2.320 1.00 0.00 H new ATOM 0 HA ILE A 33 10.207 -9.405 2.609 1.00 0.00 H new ATOM 0 HB ILE A 33 10.687 -9.039 5.158 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.566 -8.782 4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.600 -7.320 4.307 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.228 -10.981 5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.923 -11.202 3.973 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.551 -10.729 3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.715 -7.662 6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.947 -7.766 6.674 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.928 -9.251 6.655 1.00 0.00 H new ATOM 412 N GLU A 34 10.651 -6.241 3.415 1.00 0.00 N ATOM 413 CA GLU A 34 9.951 -4.990 3.677 1.00 0.00 C ATOM 414 C GLU A 34 9.226 -4.494 2.427 1.00 0.00 C ATOM 415 O GLU A 34 8.037 -4.183 2.474 1.00 0.00 O ATOM 416 CB GLU A 34 10.946 -3.927 4.155 1.00 0.00 C ATOM 417 CG GLU A 34 12.092 -4.600 4.916 1.00 0.00 C ATOM 418 CD GLU A 34 12.768 -3.594 5.843 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.079 -3.035 6.680 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.965 -3.400 5.704 1.00 0.00 O ATOM 0 H GLU A 34 11.662 -6.149 3.321 1.00 0.00 H new ATOM 0 HA GLU A 34 9.209 -5.171 4.454 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.338 -3.373 3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.442 -3.206 4.799 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.710 -5.440 5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.820 -5.003 4.211 1.00 0.00 H new ATOM 427 N LEU A 35 9.947 -4.418 1.312 1.00 0.00 N ATOM 428 CA LEU A 35 9.350 -3.950 0.065 1.00 0.00 C ATOM 429 C LEU A 35 8.099 -4.765 -0.257 1.00 0.00 C ATOM 430 O LEU A 35 7.030 -4.209 -0.504 1.00 0.00 O ATOM 431 CB LEU A 35 10.360 -4.082 -1.088 1.00 0.00 C ATOM 432 CG LEU A 35 10.179 -2.944 -2.114 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.691 -2.722 -2.418 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.788 -1.640 -1.575 1.00 0.00 C ATOM 0 H LEU A 35 10.933 -4.671 1.246 1.00 0.00 H new ATOM 0 HA LEU A 35 9.075 -2.902 0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.375 -4.061 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.230 -5.045 -1.581 1.00 0.00 H new ATOM 0 HG LEU A 35 10.691 -3.231 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.584 -1.916 -3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.263 -3.637 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.168 -2.455 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.654 -0.845 -2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.291 -1.363 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.852 -1.785 -1.388 1.00 0.00 H new ATOM 446 N LEU A 36 8.249 -6.087 -0.258 1.00 0.00 N ATOM 447 CA LEU A 36 7.131 -6.973 -0.560 1.00 0.00 C ATOM 448 C LEU A 36 6.051 -6.875 0.514 1.00 0.00 C ATOM 449 O LEU A 36 4.875 -6.687 0.205 1.00 0.00 O ATOM 450 CB LEU A 36 7.624 -8.418 -0.666 1.00 0.00 C ATOM 451 CG LEU A 36 8.867 -8.472 -1.559 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.304 -9.928 -1.736 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.544 -7.867 -2.930 1.00 0.00 C ATOM 0 H LEU A 36 9.127 -6.564 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 36 6.700 -6.665 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.859 -8.807 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.839 -9.051 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 36 9.671 -7.903 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.189 -9.968 -2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.537 -10.359 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.498 -10.496 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.430 -7.907 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.739 -8.434 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.233 -6.830 -2.806 1.00 0.00 H new ATOM 465 N ALA A 37 6.453 -7.003 1.777 1.00 0.00 N ATOM 466 CA ALA A 37 5.496 -6.924 2.874 1.00 0.00 C ATOM 467 C ALA A 37 4.675 -5.644 2.768 1.00 0.00 C ATOM 468 O ALA A 37 3.446 -5.672 2.854 1.00 0.00 O ATOM 469 CB ALA A 37 6.228 -6.952 4.217 1.00 0.00 C ATOM 0 H ALA A 37 7.420 -7.159 2.062 1.00 0.00 H new ATOM 0 HA ALA A 37 4.828 -7.783 2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.502 -6.892 5.028 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.794 -7.880 4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.910 -6.104 4.277 1.00 0.00 H new ATOM 475 N ALA A 38 5.362 -4.524 2.575 1.00 0.00 N ATOM 476 CA ALA A 38 4.689 -3.238 2.454 1.00 0.00 C ATOM 477 C ALA A 38 3.835 -3.201 1.190 1.00 0.00 C ATOM 478 O ALA A 38 2.694 -2.738 1.212 1.00 0.00 O ATOM 479 CB ALA A 38 5.723 -2.109 2.415 1.00 0.00 C ATOM 0 H ALA A 38 6.378 -4.481 2.499 1.00 0.00 H new ATOM 0 HA ALA A 38 4.040 -3.102 3.319 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.212 -1.151 2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.310 -2.122 3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.384 -2.250 1.560 1.00 0.00 H new ATOM 485 N CYS A 39 4.394 -3.696 0.088 1.00 0.00 N ATOM 486 CA CYS A 39 3.670 -3.717 -1.178 1.00 0.00 C ATOM 487 C CYS A 39 2.376 -4.511 -1.037 1.00 0.00 C ATOM 488 O CYS A 39 1.301 -4.036 -1.401 1.00 0.00 O ATOM 489 CB CYS A 39 4.538 -4.347 -2.270 1.00 0.00 C ATOM 490 SG CYS A 39 3.767 -4.072 -3.884 1.00 0.00 S ATOM 0 H CYS A 39 5.336 -4.084 0.047 1.00 0.00 H new ATOM 0 HA CYS A 39 3.430 -2.690 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.537 -3.911 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.653 -5.415 -2.087 1.00 0.00 H new ATOM 0 HG CYS A 39 2.677 -4.775 -3.969 1.00 0.00 H new ATOM 496 N ARG A 40 2.491 -5.724 -0.505 1.00 0.00 N ATOM 497 CA ARG A 40 1.325 -6.577 -0.317 1.00 0.00 C ATOM 498 C ARG A 40 0.288 -5.880 0.556 1.00 0.00 C ATOM 499 O ARG A 40 -0.893 -5.825 0.213 1.00 0.00 O ATOM 500 CB ARG A 40 1.745 -7.896 0.334 1.00 0.00 C ATOM 501 CG ARG A 40 0.549 -8.848 0.386 1.00 0.00 C ATOM 502 CD ARG A 40 1.019 -10.237 0.825 1.00 0.00 C ATOM 503 NE ARG A 40 1.745 -10.890 -0.259 1.00 0.00 N ATOM 504 CZ ARG A 40 2.552 -11.920 -0.023 1.00 0.00 C ATOM 505 NH1 ARG A 40 2.708 -12.361 1.196 1.00 0.00 N ATOM 506 NH2 ARG A 40 3.188 -12.490 -1.010 1.00 0.00 N ATOM 0 H ARG A 40 3.373 -6.135 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 40 0.882 -6.780 -1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.559 -8.349 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.120 -7.713 1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.200 -8.470 1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.074 -8.906 -0.593 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.661 -10.151 1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.161 -10.844 1.115 1.00 0.00 H new ATOM 0 HE ARG A 40 1.632 -10.551 -1.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.211 -11.915 1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.327 -13.151 1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.066 -12.145 -1.962 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.807 -13.280 -0.829 1.00 0.00 H new ATOM 520 N GLU A 41 0.737 -5.344 1.688 1.00 0.00 N ATOM 521 CA GLU A 41 -0.165 -4.652 2.603 1.00 0.00 C ATOM 522 C GLU A 41 -0.919 -3.543 1.876 1.00 0.00 C ATOM 523 O GLU A 41 -2.114 -3.344 2.097 1.00 0.00 O ATOM 524 CB GLU A 41 0.629 -4.056 3.767 1.00 0.00 C ATOM 525 CG GLU A 41 1.079 -5.177 4.705 1.00 0.00 C ATOM 526 CD GLU A 41 -0.107 -5.683 5.518 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.397 -5.088 6.541 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.711 -6.661 5.103 1.00 0.00 O ATOM 0 H GLU A 41 1.710 -5.375 1.991 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.886 -5.373 2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.496 -3.513 3.390 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.015 -3.338 4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.510 -5.995 4.127 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.859 -4.812 5.373 1.00 0.00 H new ATOM 535 N GLU A 42 -0.214 -2.821 1.012 1.00 0.00 N ATOM 536 CA GLU A 42 -0.829 -1.732 0.261 1.00 0.00 C ATOM 537 C GLU A 42 -1.834 -2.278 -0.748 1.00 0.00 C ATOM 538 O GLU A 42 -2.878 -1.670 -0.989 1.00 0.00 O ATOM 539 CB GLU A 42 0.247 -0.927 -0.471 1.00 0.00 C ATOM 540 CG GLU A 42 1.071 -0.136 0.546 1.00 0.00 C ATOM 541 CD GLU A 42 0.252 1.033 1.085 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.745 1.369 0.467 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.634 1.575 2.109 1.00 0.00 O ATOM 0 H GLU A 42 0.776 -2.968 0.815 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.352 -1.083 0.963 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.894 -1.596 -1.038 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.216 -0.248 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.374 -0.787 1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.984 0.234 0.078 1.00 0.00 H new