USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot -167:sc= 0.122! USER MOD Set 1.2: A 17 CYS SG : rot -92:sc= -6.4! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.56! C(o=-11!,f=-14!) USER MOD Set 1.4: A 28 CYS SG : rot 142:sc= 1.23 USER MOD Set 1.5: A 31 CYS SG : rot -48:sc= -3.5 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -50:sc= 0.52 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.112) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.312 -12.412 2.060 1.00 0.00 N ATOM 101 CA TYR A 11 -1.580 -11.946 0.705 1.00 0.00 C ATOM 102 C TYR A 11 -2.644 -10.853 0.705 1.00 0.00 C ATOM 103 O TYR A 11 -3.232 -10.545 1.741 1.00 0.00 O ATOM 104 CB TYR A 11 -2.030 -13.111 -0.178 1.00 0.00 C ATOM 105 CG TYR A 11 -3.270 -13.812 0.330 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.524 -13.230 0.198 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.187 -15.057 0.942 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.660 -13.866 0.662 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.317 -15.701 1.407 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.551 -15.101 1.265 1.00 0.00 C ATOM 111 OH TYR A 11 -6.679 -15.739 1.727 1.00 0.00 O ATOM 0 HA TYR A 11 -0.657 -11.529 0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.219 -12.740 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.218 -13.835 -0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.613 -12.263 -0.276 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.222 -15.529 1.056 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.627 -13.398 0.553 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.235 -16.669 1.879 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.429 -16.600 2.124 1.00 0.00 H new ATOM 121 N TRP A 12 -2.884 -10.271 -0.464 1.00 0.00 N ATOM 122 CA TRP A 12 -3.878 -9.212 -0.600 1.00 0.00 C ATOM 123 C TRP A 12 -4.771 -9.456 -1.812 1.00 0.00 C ATOM 124 O TRP A 12 -4.296 -9.865 -2.872 1.00 0.00 O ATOM 125 CB TRP A 12 -3.190 -7.852 -0.724 1.00 0.00 C ATOM 126 CG TRP A 12 -2.242 -7.769 -1.883 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.000 -8.329 -1.968 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.460 -7.083 -3.121 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.433 -8.034 -3.184 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.309 -7.271 -3.910 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.517 -6.330 -3.640 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.186 -6.732 -5.188 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.394 -5.796 -4.909 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.236 -5.999 -5.671 1.00 0.00 C ATOM 0 H TRP A 12 -2.405 -10.514 -1.331 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.502 -9.216 0.294 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.949 -7.077 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.646 -7.643 0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.532 -8.918 -1.193 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.491 -8.334 -3.496 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.414 -6.168 -3.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.294 -6.887 -5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.204 -5.212 -5.320 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.171 -5.568 -6.659 1.00 0.00 H new ATOM 145 N ASP A 13 -6.065 -9.203 -1.649 1.00 0.00 N ATOM 146 CA ASP A 13 -7.024 -9.394 -2.730 1.00 0.00 C ATOM 147 C ASP A 13 -7.133 -8.137 -3.588 1.00 0.00 C ATOM 148 O ASP A 13 -7.086 -7.018 -3.077 1.00 0.00 O ATOM 149 CB ASP A 13 -8.396 -9.761 -2.165 1.00 0.00 C ATOM 150 CG ASP A 13 -8.343 -10.975 -1.258 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.102 -12.088 -1.771 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.544 -10.813 -0.036 1.00 0.00 O ATOM 0 H ASP A 13 -6.474 -8.865 -0.778 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.668 -10.211 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.795 -8.913 -1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.084 -9.955 -2.988 1.00 0.00 H new ATOM 157 N CYS A 14 -7.277 -8.330 -4.895 1.00 0.00 N ATOM 158 CA CYS A 14 -7.391 -7.213 -5.825 1.00 0.00 C ATOM 159 C CYS A 14 -8.842 -6.757 -5.952 1.00 0.00 C ATOM 160 O CYS A 14 -9.767 -7.488 -5.597 1.00 0.00 O ATOM 161 CB CYS A 14 -6.848 -7.609 -7.199 1.00 0.00 C ATOM 162 SG CYS A 14 -7.080 -6.339 -8.485 1.00 0.00 S ATOM 0 H CYS A 14 -7.317 -9.250 -5.334 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.801 -6.385 -5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.784 -7.828 -7.108 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.337 -8.529 -7.520 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.836 -6.855 -9.653 1.00 0.00 H new ATOM 167 N SER A 15 -9.033 -5.544 -6.461 1.00 0.00 N ATOM 168 CA SER A 15 -10.370 -4.988 -6.632 1.00 0.00 C ATOM 169 C SER A 15 -10.714 -4.844 -8.111 1.00 0.00 C ATOM 170 O SER A 15 -11.866 -5.010 -8.512 1.00 0.00 O ATOM 171 CB SER A 15 -10.473 -3.629 -5.938 1.00 0.00 C ATOM 172 OG SER A 15 -9.462 -2.746 -6.393 1.00 0.00 O ATOM 0 H SER A 15 -8.278 -4.927 -6.762 1.00 0.00 H new ATOM 0 HA SER A 15 -11.083 -5.675 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.454 -3.193 -6.129 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.387 -3.760 -4.859 1.00 0.00 H new ATOM 0 HG SER A 15 -9.551 -1.884 -5.936 1.00 0.00 H new ATOM 178 N VAL A 16 -9.705 -4.533 -8.919 1.00 0.00 N ATOM 179 CA VAL A 16 -9.898 -4.367 -10.354 1.00 0.00 C ATOM 180 C VAL A 16 -10.260 -5.691 -11.017 1.00 0.00 C ATOM 181 O VAL A 16 -11.373 -5.866 -11.515 1.00 0.00 O ATOM 182 CB VAL A 16 -8.636 -3.796 -11.028 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.803 -3.770 -12.540 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.329 -2.406 -10.493 1.00 0.00 C ATOM 0 H VAL A 16 -8.745 -4.391 -8.603 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.720 -3.663 -10.483 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.793 -4.446 -10.791 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.902 -3.364 -12.999 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.971 -4.783 -12.905 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.657 -3.144 -12.801 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.434 -2.018 -10.980 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.170 -1.743 -10.698 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.162 -2.459 -9.417 1.00 0.00 H new ATOM 194 N CYS A 17 -9.313 -6.623 -11.020 1.00 0.00 N ATOM 195 CA CYS A 17 -9.530 -7.934 -11.621 1.00 0.00 C ATOM 196 C CYS A 17 -9.760 -8.993 -10.548 1.00 0.00 C ATOM 197 O CYS A 17 -9.854 -10.185 -10.845 1.00 0.00 O ATOM 198 CB CYS A 17 -8.334 -8.324 -12.491 1.00 0.00 C ATOM 199 SG CYS A 17 -6.806 -8.645 -11.553 1.00 0.00 S ATOM 0 H CYS A 17 -8.387 -6.495 -10.613 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.421 -7.876 -12.246 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.590 -9.215 -13.064 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.146 -7.527 -13.210 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.109 -7.550 -11.471 1.00 0.00 H new ATOM 204 N THR A 18 -9.849 -8.551 -9.297 1.00 0.00 N ATOM 205 CA THR A 18 -10.066 -9.461 -8.179 1.00 0.00 C ATOM 206 C THR A 18 -9.118 -10.652 -8.246 1.00 0.00 C ATOM 207 O THR A 18 -9.461 -11.757 -7.826 1.00 0.00 O ATOM 208 CB THR A 18 -11.518 -9.976 -8.148 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.772 -10.648 -6.909 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.780 -10.924 -9.308 1.00 0.00 C ATOM 0 H THR A 18 -9.774 -7.569 -9.033 1.00 0.00 H new ATOM 0 HA THR A 18 -9.869 -8.895 -7.269 1.00 0.00 H new ATOM 0 HB THR A 18 -12.187 -9.120 -8.241 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.063 -11.304 -6.741 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.811 -11.275 -9.265 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.613 -10.401 -10.250 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.104 -11.776 -9.241 1.00 0.00 H new ATOM 218 N PHE A 19 -7.922 -10.421 -8.778 1.00 0.00 N ATOM 219 CA PHE A 19 -6.922 -11.476 -8.900 1.00 0.00 C ATOM 220 C PHE A 19 -6.055 -11.552 -7.647 1.00 0.00 C ATOM 221 O PHE A 19 -5.454 -10.560 -7.234 1.00 0.00 O ATOM 222 CB PHE A 19 -6.043 -11.234 -10.129 1.00 0.00 C ATOM 223 CG PHE A 19 -5.022 -12.312 -10.356 1.00 0.00 C ATOM 224 CD1 PHE A 19 -3.787 -12.257 -9.731 1.00 0.00 C ATOM 225 CD2 PHE A 19 -5.297 -13.379 -11.196 1.00 0.00 C ATOM 226 CE1 PHE A 19 -2.845 -13.247 -9.938 1.00 0.00 C ATOM 227 CE2 PHE A 19 -4.359 -14.372 -11.406 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.131 -14.306 -10.777 1.00 0.00 C ATOM 0 H PHE A 19 -7.622 -9.513 -9.132 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.444 -12.426 -9.016 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.679 -11.155 -11.011 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.532 -10.278 -10.018 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.558 -11.431 -9.074 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.255 -13.435 -11.692 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.886 -13.192 -9.444 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.586 -15.199 -12.062 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.396 -15.081 -10.941 1.00 0.00 H new ATOM 238 N ARG A 20 -5.997 -12.736 -7.046 1.00 0.00 N ATOM 239 CA ARG A 20 -5.205 -12.942 -5.839 1.00 0.00 C ATOM 240 C ARG A 20 -3.713 -12.927 -6.158 1.00 0.00 C ATOM 241 O ARG A 20 -3.250 -13.647 -7.042 1.00 0.00 O ATOM 242 CB ARG A 20 -5.583 -14.268 -5.177 1.00 0.00 C ATOM 243 CG ARG A 20 -4.814 -14.550 -3.896 1.00 0.00 C ATOM 244 CD ARG A 20 -5.455 -15.673 -3.097 1.00 0.00 C ATOM 245 NE ARG A 20 -5.235 -16.979 -3.714 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.067 -18.005 -3.577 1.00 0.00 C ATOM 247 NH1 ARG A 20 -7.168 -17.879 -2.850 1.00 0.00 N ATOM 248 NH2 ARG A 20 -5.798 -19.162 -4.170 1.00 0.00 N ATOM 0 H ARG A 20 -6.489 -13.567 -7.375 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.419 -12.125 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.650 -14.263 -4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.407 -15.080 -5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.785 -14.816 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.774 -13.646 -3.288 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.048 -15.677 -2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.526 -15.490 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.397 -17.110 -4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.379 -16.992 -2.393 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.805 -18.669 -2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.952 -19.263 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.437 -19.950 -4.065 1.00 0.00 H new ATOM 262 N ASN A 21 -2.967 -12.101 -5.433 1.00 0.00 N ATOM 263 CA ASN A 21 -1.527 -11.991 -5.640 1.00 0.00 C ATOM 264 C ASN A 21 -0.766 -12.341 -4.364 1.00 0.00 C ATOM 265 O ASN A 21 -1.354 -12.444 -3.287 1.00 0.00 O ATOM 266 CB ASN A 21 -1.163 -10.575 -6.092 1.00 0.00 C ATOM 267 CG ASN A 21 -2.142 -10.023 -7.110 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.894 -10.070 -8.315 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.261 -9.496 -6.628 1.00 0.00 N ATOM 0 H ASN A 21 -3.335 -11.498 -4.697 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.241 -12.699 -6.418 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.135 -9.916 -5.224 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.161 -10.580 -6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.958 -9.108 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.424 -9.479 -5.621 1.00 0.00 H new ATOM 276 N SER A 22 0.544 -12.522 -4.494 1.00 0.00 N ATOM 277 CA SER A 22 1.385 -12.864 -3.353 1.00 0.00 C ATOM 278 C SER A 22 1.906 -11.605 -2.666 1.00 0.00 C ATOM 279 O SER A 22 2.201 -10.605 -3.319 1.00 0.00 O ATOM 280 CB SER A 22 2.559 -13.737 -3.802 1.00 0.00 C ATOM 281 OG SER A 22 2.149 -15.077 -4.007 1.00 0.00 O ATOM 0 H SER A 22 1.046 -12.438 -5.378 1.00 0.00 H new ATOM 0 HA SER A 22 0.779 -13.422 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.981 -13.338 -4.724 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.348 -13.706 -3.050 1.00 0.00 H new ATOM 0 HG SER A 22 2.917 -15.614 -4.295 1.00 0.00 H new ATOM 287 N ALA A 23 2.016 -11.664 -1.343 1.00 0.00 N ATOM 288 CA ALA A 23 2.503 -10.531 -0.566 1.00 0.00 C ATOM 289 C ALA A 23 3.765 -9.941 -1.187 1.00 0.00 C ATOM 290 O ALA A 23 3.884 -8.725 -1.333 1.00 0.00 O ATOM 291 CB ALA A 23 2.767 -10.951 0.872 1.00 0.00 C ATOM 0 H ALA A 23 1.774 -12.484 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 23 1.732 -9.760 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.130 -10.095 1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.843 -11.318 1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.517 -11.742 0.888 1.00 0.00 H new ATOM 297 N GLU A 24 4.703 -10.810 -1.549 1.00 0.00 N ATOM 298 CA GLU A 24 5.956 -10.373 -2.153 1.00 0.00 C ATOM 299 C GLU A 24 5.697 -9.421 -3.317 1.00 0.00 C ATOM 300 O GLU A 24 6.497 -8.528 -3.592 1.00 0.00 O ATOM 301 CB GLU A 24 6.763 -11.580 -2.637 1.00 0.00 C ATOM 302 CG GLU A 24 6.002 -12.473 -3.603 1.00 0.00 C ATOM 303 CD GLU A 24 6.921 -13.256 -4.520 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.968 -12.705 -4.922 1.00 0.00 O ATOM 305 OE2 GLU A 24 6.594 -14.419 -4.837 1.00 0.00 O ATOM 0 H GLU A 24 4.619 -11.820 -1.435 1.00 0.00 H new ATOM 0 HA GLU A 24 6.530 -9.842 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.673 -11.227 -3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.070 -12.171 -1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.381 -13.168 -3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.329 -11.861 -4.204 1.00 0.00 H new ATOM 312 N ALA A 25 4.572 -9.620 -3.997 1.00 0.00 N ATOM 313 CA ALA A 25 4.205 -8.779 -5.130 1.00 0.00 C ATOM 314 C ALA A 25 3.652 -7.438 -4.661 1.00 0.00 C ATOM 315 O ALA A 25 2.585 -7.375 -4.050 1.00 0.00 O ATOM 316 CB ALA A 25 3.190 -9.493 -6.010 1.00 0.00 C ATOM 0 H ALA A 25 3.899 -10.356 -3.783 1.00 0.00 H new ATOM 0 HA ALA A 25 5.104 -8.587 -5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.925 -8.854 -6.852 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.621 -10.423 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.296 -9.715 -5.428 1.00 0.00 H new ATOM 322 N PHE A 26 4.383 -6.367 -4.951 1.00 0.00 N ATOM 323 CA PHE A 26 3.966 -5.027 -4.558 1.00 0.00 C ATOM 324 C PHE A 26 2.601 -4.687 -5.149 1.00 0.00 C ATOM 325 O PHE A 26 1.710 -4.205 -4.448 1.00 0.00 O ATOM 326 CB PHE A 26 5.001 -3.994 -5.010 1.00 0.00 C ATOM 327 CG PHE A 26 4.487 -2.583 -4.992 1.00 0.00 C ATOM 328 CD1 PHE A 26 3.965 -2.036 -3.832 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.525 -1.804 -6.138 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.491 -0.737 -3.812 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.053 -0.505 -6.124 1.00 0.00 C ATOM 332 CZ PHE A 26 3.534 0.029 -4.961 1.00 0.00 C ATOM 0 H PHE A 26 5.268 -6.401 -5.457 1.00 0.00 H new ATOM 0 HA PHE A 26 3.889 -5.002 -3.471 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.876 -4.062 -4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.330 -4.239 -6.020 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.928 -2.631 -2.932 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.928 -2.216 -7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.088 -0.322 -2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.090 0.093 -7.023 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.163 1.043 -4.950 1.00 0.00 H new ATOM 342 N LYS A 27 2.443 -4.941 -6.443 1.00 0.00 N ATOM 343 CA LYS A 27 1.188 -4.664 -7.131 1.00 0.00 C ATOM 344 C LYS A 27 0.611 -5.936 -7.744 1.00 0.00 C ATOM 345 O LYS A 27 1.268 -6.977 -7.772 1.00 0.00 O ATOM 346 CB LYS A 27 1.401 -3.611 -8.220 1.00 0.00 C ATOM 347 CG LYS A 27 1.963 -4.178 -9.512 1.00 0.00 C ATOM 348 CD LYS A 27 3.473 -4.331 -9.443 1.00 0.00 C ATOM 349 CE LYS A 27 3.878 -5.781 -9.225 1.00 0.00 C ATOM 350 NZ LYS A 27 5.234 -5.894 -8.620 1.00 0.00 N ATOM 0 H LYS A 27 3.170 -5.339 -7.038 1.00 0.00 H new ATOM 0 HA LYS A 27 0.478 -4.281 -6.398 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.450 -3.121 -8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.078 -2.844 -7.845 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.507 -5.147 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.700 -3.523 -10.343 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.919 -3.963 -10.367 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.865 -3.717 -8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.150 -6.268 -8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.860 -6.310 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.613 -6.847 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.865 -5.187 -9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.172 -5.728 -7.595 1.00 0.00 H new ATOM 364 N CYS A 28 -0.620 -5.845 -8.236 1.00 0.00 N ATOM 365 CA CYS A 28 -1.285 -6.988 -8.850 1.00 0.00 C ATOM 366 C CYS A 28 -0.416 -7.599 -9.945 1.00 0.00 C ATOM 367 O CYS A 28 0.598 -7.025 -10.340 1.00 0.00 O ATOM 368 CB CYS A 28 -2.636 -6.566 -9.432 1.00 0.00 C ATOM 369 SG CYS A 28 -3.890 -7.888 -9.435 1.00 0.00 S ATOM 0 H CYS A 28 -1.177 -4.991 -8.221 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.448 -7.740 -8.078 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.017 -5.720 -8.861 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.487 -6.219 -10.454 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.052 -7.384 -9.143 1.00 0.00 H new ATOM 374 N MET A 29 -0.821 -8.768 -10.432 1.00 0.00 N ATOM 375 CA MET A 29 -0.080 -9.456 -11.482 1.00 0.00 C ATOM 376 C MET A 29 -0.893 -9.514 -12.772 1.00 0.00 C ATOM 377 O MET A 29 -0.336 -9.481 -13.869 1.00 0.00 O ATOM 378 CB MET A 29 0.286 -10.872 -11.033 1.00 0.00 C ATOM 379 CG MET A 29 1.217 -11.593 -11.995 1.00 0.00 C ATOM 380 SD MET A 29 0.364 -12.197 -13.464 1.00 0.00 S ATOM 381 CE MET A 29 1.129 -13.805 -13.662 1.00 0.00 C ATOM 0 H MET A 29 -1.658 -9.258 -10.116 1.00 0.00 H new ATOM 0 HA MET A 29 0.835 -8.895 -11.674 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.758 -10.823 -10.052 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.627 -11.456 -10.918 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.017 -10.917 -12.296 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.686 -12.432 -11.481 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.705 -14.305 -14.533 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.203 -13.682 -13.801 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.945 -14.408 -12.773 1.00 0.00 H new ATOM 391 N MET A 30 -2.212 -9.601 -12.632 1.00 0.00 N ATOM 392 CA MET A 30 -3.100 -9.662 -13.787 1.00 0.00 C ATOM 393 C MET A 30 -3.316 -8.274 -14.381 1.00 0.00 C ATOM 394 O MET A 30 -2.936 -8.009 -15.522 1.00 0.00 O ATOM 395 CB MET A 30 -4.444 -10.275 -13.392 1.00 0.00 C ATOM 396 CG MET A 30 -5.614 -9.753 -14.209 1.00 0.00 C ATOM 397 SD MET A 30 -5.439 -10.096 -15.971 1.00 0.00 S ATOM 398 CE MET A 30 -6.558 -11.482 -16.159 1.00 0.00 C ATOM 0 H MET A 30 -2.689 -9.631 -11.731 1.00 0.00 H new ATOM 0 HA MET A 30 -2.630 -10.292 -14.542 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.387 -11.358 -13.505 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.630 -10.074 -12.337 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.537 -10.205 -13.845 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.705 -8.677 -14.060 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.560 -11.809 -17.199 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.231 -12.303 -15.521 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.565 -11.178 -15.872 1.00 0.00 H new ATOM 408 N CYS A 31 -3.929 -7.390 -13.601 1.00 0.00 N ATOM 409 CA CYS A 31 -4.197 -6.029 -14.049 1.00 0.00 C ATOM 410 C CYS A 31 -3.042 -5.100 -13.687 1.00 0.00 C ATOM 411 O CYS A 31 -2.907 -4.012 -14.248 1.00 0.00 O ATOM 412 CB CYS A 31 -5.497 -5.512 -13.429 1.00 0.00 C ATOM 413 SG CYS A 31 -5.374 -5.139 -11.650 1.00 0.00 S ATOM 0 H CYS A 31 -4.250 -7.592 -12.654 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.301 -6.044 -15.134 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.806 -4.611 -13.958 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.280 -6.255 -13.580 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.799 -6.131 -11.037 1.00 0.00 H new ATOM 418 N ASP A 32 -2.213 -5.536 -12.745 1.00 0.00 N ATOM 419 CA ASP A 32 -1.068 -4.744 -12.308 1.00 0.00 C ATOM 420 C ASP A 32 -1.524 -3.430 -11.682 1.00 0.00 C ATOM 421 O ASP A 32 -1.008 -2.362 -12.010 1.00 0.00 O ATOM 422 CB ASP A 32 -0.134 -4.465 -13.487 1.00 0.00 C ATOM 423 CG ASP A 32 1.246 -4.027 -13.040 1.00 0.00 C ATOM 424 OD1 ASP A 32 2.054 -4.903 -12.667 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.519 -2.808 -13.062 1.00 0.00 O ATOM 0 H ASP A 32 -2.312 -6.433 -12.269 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.527 -5.317 -11.554 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.047 -5.363 -14.098 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.571 -3.691 -14.118 1.00 0.00 H new ATOM 430 N VAL A 33 -2.495 -3.517 -10.778 1.00 0.00 N ATOM 431 CA VAL A 33 -3.021 -2.335 -10.105 1.00 0.00 C ATOM 432 C VAL A 33 -2.343 -2.123 -8.756 1.00 0.00 C ATOM 433 O VAL A 33 -2.021 -3.082 -8.055 1.00 0.00 O ATOM 434 CB VAL A 33 -4.543 -2.441 -9.892 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.866 -3.532 -8.883 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.112 -1.103 -9.444 1.00 0.00 C ATOM 0 H VAL A 33 -2.933 -4.394 -10.495 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.811 -1.483 -10.751 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.008 -2.708 -10.841 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.946 -3.592 -8.745 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.493 -4.488 -9.249 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.391 -3.298 -7.930 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.188 -1.196 -9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.643 -0.804 -8.507 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.913 -0.349 -10.206 1.00 0.00 H new ATOM 446 N ARG A 34 -2.130 -0.861 -8.399 1.00 0.00 N ATOM 447 CA ARG A 34 -1.490 -0.523 -7.134 1.00 0.00 C ATOM 448 C ARG A 34 -2.306 -1.045 -5.955 1.00 0.00 C ATOM 449 O ARG A 34 -3.535 -1.094 -6.009 1.00 0.00 O ATOM 450 CB ARG A 34 -1.314 0.992 -7.015 1.00 0.00 C ATOM 451 CG ARG A 34 -0.005 1.500 -7.597 1.00 0.00 C ATOM 452 CD ARG A 34 1.177 1.139 -6.710 1.00 0.00 C ATOM 453 NE ARG A 34 2.306 2.044 -6.907 1.00 0.00 N ATOM 454 CZ ARG A 34 3.031 2.083 -8.019 1.00 0.00 C ATOM 455 NH1 ARG A 34 2.746 1.273 -9.029 1.00 0.00 N ATOM 456 NH2 ARG A 34 4.043 2.934 -8.123 1.00 0.00 N ATOM 0 H ARG A 34 -2.391 -0.056 -8.968 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.509 -0.998 -7.114 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.143 1.487 -7.521 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.368 1.274 -5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.141 1.076 -8.590 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.054 2.582 -7.716 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.868 1.167 -5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.491 0.117 -6.922 1.00 0.00 H new ATOM 0 HE ARG A 34 2.551 2.681 -6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.968 0.618 -8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.305 1.305 -9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.265 3.559 -7.348 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.599 2.963 -8.978 1.00 0.00 H new