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 150:sc= -0.238! USER MOD Set 1.2: A 17 CYS SG : rot -31:sc= -7.7! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.92 K(o=-14,f=-21!) USER MOD Set 1.4: A 28 CYS SG : rot -7:sc= 0.713 USER MOD Set 1.5: A 31 CYS SG : rot -57:sc= -4.34! 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 -19:sc= 0.714 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -122:sc= -0.375 (180deg=-2) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.525 -13.029 1.768 1.00 0.00 N ATOM 101 CA TYR A 11 -1.789 -12.614 0.395 1.00 0.00 C ATOM 102 C TYR A 11 -2.879 -11.548 0.349 1.00 0.00 C ATOM 103 O TYR A 11 -3.902 -11.660 1.025 1.00 0.00 O ATOM 104 CB TYR A 11 -2.202 -13.818 -0.453 1.00 0.00 C ATOM 105 CG TYR A 11 -3.645 -14.228 -0.260 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.001 -15.151 0.716 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.652 -13.695 -1.055 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.317 -15.529 0.895 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.971 -14.066 -0.882 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.299 -14.984 0.094 1.00 0.00 C ATOM 111 OH TYR A 11 -7.611 -15.357 0.269 1.00 0.00 O ATOM 0 HA TYR A 11 -0.872 -12.188 -0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.037 -13.585 -1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.557 -14.662 -0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.235 -15.580 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.399 -12.978 -1.822 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.576 -16.248 1.658 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.741 -13.640 -1.507 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.175 -14.880 -0.375 1.00 0.00 H new ATOM 121 N TRP A 12 -2.653 -10.514 -0.454 1.00 0.00 N ATOM 122 CA TRP A 12 -3.615 -9.427 -0.590 1.00 0.00 C ATOM 123 C TRP A 12 -4.460 -9.602 -1.847 1.00 0.00 C ATOM 124 O TRP A 12 -3.936 -9.890 -2.923 1.00 0.00 O ATOM 125 CB TRP A 12 -2.891 -8.080 -0.631 1.00 0.00 C ATOM 126 CG TRP A 12 -2.007 -7.917 -1.830 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.738 -8.398 -1.984 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.325 -7.222 -3.041 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.249 -8.045 -3.218 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.203 -7.324 -3.886 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.449 -6.527 -3.494 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.174 -6.755 -5.156 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.419 -5.962 -4.755 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.288 -6.079 -5.574 1.00 0.00 C ATOM 0 H TRP A 12 -1.812 -10.406 -1.021 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.276 -9.450 0.276 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.629 -7.278 -0.621 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.290 -7.971 0.272 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.199 -8.971 -1.245 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.675 -8.282 -3.579 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.326 -6.433 -2.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.303 -6.844 -5.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.282 -5.421 -5.115 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.296 -5.627 -6.555 1.00 0.00 H new ATOM 145 N ASP A 13 -5.769 -9.426 -1.704 1.00 0.00 N ATOM 146 CA ASP A 13 -6.687 -9.564 -2.829 1.00 0.00 C ATOM 147 C ASP A 13 -6.759 -8.269 -3.632 1.00 0.00 C ATOM 148 O ASP A 13 -6.416 -7.196 -3.133 1.00 0.00 O ATOM 149 CB ASP A 13 -8.081 -9.949 -2.333 1.00 0.00 C ATOM 150 CG ASP A 13 -8.634 -8.956 -1.329 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.950 -7.818 -1.734 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.752 -9.319 -0.140 1.00 0.00 O ATOM 0 H ASP A 13 -6.218 -9.187 -0.820 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.311 -10.354 -3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.760 -10.018 -3.183 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.041 -10.938 -1.877 1.00 0.00 H new ATOM 157 N CYS A 14 -7.207 -8.376 -4.878 1.00 0.00 N ATOM 158 CA CYS A 14 -7.323 -7.215 -5.752 1.00 0.00 C ATOM 159 C CYS A 14 -8.773 -6.750 -5.849 1.00 0.00 C ATOM 160 O CYS A 14 -9.698 -7.493 -5.520 1.00 0.00 O ATOM 161 CB CYS A 14 -6.788 -7.545 -7.147 1.00 0.00 C ATOM 162 SG CYS A 14 -7.059 -6.229 -8.378 1.00 0.00 S ATOM 0 H CYS A 14 -7.496 -9.256 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.729 -6.408 -5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.719 -7.747 -7.076 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.263 -8.461 -7.499 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.102 -6.253 -9.257 1.00 0.00 H new ATOM 167 N SER A 15 -8.964 -5.515 -6.302 1.00 0.00 N ATOM 168 CA SER A 15 -10.301 -4.949 -6.439 1.00 0.00 C ATOM 169 C SER A 15 -10.653 -4.737 -7.908 1.00 0.00 C ATOM 170 O SER A 15 -11.816 -4.835 -8.300 1.00 0.00 O ATOM 171 CB SER A 15 -10.395 -3.622 -5.683 1.00 0.00 C ATOM 172 OG SER A 15 -10.709 -3.834 -4.318 1.00 0.00 O ATOM 0 H SER A 15 -8.210 -4.887 -6.580 1.00 0.00 H new ATOM 0 HA SER A 15 -11.014 -5.654 -6.011 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.449 -3.087 -5.763 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.157 -2.992 -6.141 1.00 0.00 H new ATOM 0 HG SER A 15 -10.762 -2.971 -3.857 1.00 0.00 H new ATOM 178 N VAL A 16 -9.640 -4.445 -8.717 1.00 0.00 N ATOM 179 CA VAL A 16 -9.840 -4.220 -10.144 1.00 0.00 C ATOM 180 C VAL A 16 -10.242 -5.508 -10.852 1.00 0.00 C ATOM 181 O VAL A 16 -11.354 -5.626 -11.368 1.00 0.00 O ATOM 182 CB VAL A 16 -8.570 -3.657 -10.807 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.713 -3.656 -12.322 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.275 -2.256 -10.291 1.00 0.00 C ATOM 0 H VAL A 16 -8.672 -4.359 -8.409 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.644 -3.490 -10.240 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.730 -4.300 -10.545 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.805 -3.255 -12.773 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.872 -4.676 -12.673 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.564 -3.037 -12.607 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.374 -1.874 -10.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.114 -1.600 -10.520 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.125 -2.290 -9.212 1.00 0.00 H new ATOM 194 N CYS A 17 -9.330 -6.474 -10.874 1.00 0.00 N ATOM 195 CA CYS A 17 -9.588 -7.756 -11.520 1.00 0.00 C ATOM 196 C CYS A 17 -9.857 -8.842 -10.483 1.00 0.00 C ATOM 197 O CYS A 17 -10.137 -9.991 -10.828 1.00 0.00 O ATOM 198 CB CYS A 17 -8.401 -8.157 -12.397 1.00 0.00 C ATOM 199 SG CYS A 17 -6.877 -8.518 -11.467 1.00 0.00 S ATOM 0 H CYS A 17 -8.405 -6.394 -10.452 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.474 -7.648 -12.146 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.675 -9.036 -12.980 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.199 -7.354 -13.106 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.840 -7.786 -10.393 1.00 0.00 H new ATOM 204 N THR A 18 -9.771 -8.472 -9.209 1.00 0.00 N ATOM 205 CA THR A 18 -10.005 -9.413 -8.121 1.00 0.00 C ATOM 206 C THR A 18 -9.090 -10.627 -8.239 1.00 0.00 C ATOM 207 O THR A 18 -9.466 -11.739 -7.867 1.00 0.00 O ATOM 208 CB THR A 18 -11.469 -9.890 -8.095 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.694 -10.840 -9.142 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.423 -8.715 -8.256 1.00 0.00 C ATOM 0 H THR A 18 -9.541 -7.526 -8.905 1.00 0.00 H new ATOM 0 HA THR A 18 -9.787 -8.884 -7.193 1.00 0.00 H new ATOM 0 HB THR A 18 -11.657 -10.362 -7.131 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.989 -10.755 -9.818 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.451 -9.076 -8.235 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.270 -8.008 -7.441 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.232 -8.219 -9.208 1.00 0.00 H new ATOM 218 N PHE A 19 -7.886 -10.407 -8.757 1.00 0.00 N ATOM 219 CA PHE A 19 -6.917 -11.483 -8.924 1.00 0.00 C ATOM 220 C PHE A 19 -6.079 -11.661 -7.661 1.00 0.00 C ATOM 221 O PHE A 19 -5.679 -10.685 -7.026 1.00 0.00 O ATOM 222 CB PHE A 19 -6.005 -11.197 -10.119 1.00 0.00 C ATOM 223 CG PHE A 19 -5.023 -12.298 -10.401 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.400 -13.406 -11.143 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.724 -12.225 -9.925 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.499 -14.421 -11.404 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.818 -13.237 -10.183 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.206 -14.336 -10.924 1.00 0.00 C ATOM 0 H PHE A 19 -7.558 -9.493 -9.068 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.466 -12.407 -9.108 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.620 -11.034 -11.004 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.459 -10.272 -9.936 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.409 -13.477 -11.521 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.415 -11.367 -9.346 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.805 -15.280 -11.983 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.808 -13.168 -9.806 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.500 -15.128 -11.128 1.00 0.00 H new ATOM 238 N ARG A 20 -5.817 -12.914 -7.303 1.00 0.00 N ATOM 239 CA ARG A 20 -5.029 -13.220 -6.116 1.00 0.00 C ATOM 240 C ARG A 20 -3.548 -12.946 -6.361 1.00 0.00 C ATOM 241 O ARG A 20 -2.944 -13.513 -7.271 1.00 0.00 O ATOM 242 CB ARG A 20 -5.228 -14.681 -5.708 1.00 0.00 C ATOM 243 CG ARG A 20 -4.411 -15.092 -4.494 1.00 0.00 C ATOM 244 CD ARG A 20 -4.786 -16.486 -4.016 1.00 0.00 C ATOM 245 NE ARG A 20 -6.197 -16.578 -3.652 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.884 -17.715 -3.656 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.292 -18.850 -4.002 1.00 0.00 N ATOM 248 NH2 ARG A 20 -8.165 -17.719 -3.312 1.00 0.00 N ATOM 0 H ARG A 20 -6.139 -13.733 -7.818 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.371 -12.574 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.284 -14.850 -5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.963 -15.323 -6.548 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.350 -15.064 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.569 -14.375 -3.688 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.566 -17.210 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.172 -16.752 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.682 -15.723 -3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.307 -18.851 -4.266 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.822 -19.722 -4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.624 -16.848 -3.044 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.691 -18.593 -3.316 1.00 0.00 H new ATOM 262 N ASN A 21 -2.969 -12.073 -5.542 1.00 0.00 N ATOM 263 CA ASN A 21 -1.559 -11.724 -5.671 1.00 0.00 C ATOM 264 C ASN A 21 -0.804 -12.027 -4.381 1.00 0.00 C ATOM 265 O ASN A 21 -1.349 -11.897 -3.285 1.00 0.00 O ATOM 266 CB ASN A 21 -1.410 -10.243 -6.027 1.00 0.00 C ATOM 267 CG ASN A 21 -2.458 -9.778 -7.020 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.259 -9.858 -8.232 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.582 -9.290 -6.509 1.00 0.00 N ATOM 0 H ASN A 21 -3.454 -11.595 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.132 -12.328 -6.471 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.483 -9.645 -5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.417 -10.070 -6.443 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.324 -8.963 -7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.704 -9.243 -5.497 1.00 0.00 H new ATOM 276 N SER A 22 0.455 -12.430 -4.520 1.00 0.00 N ATOM 277 CA SER A 22 1.286 -12.755 -3.366 1.00 0.00 C ATOM 278 C SER A 22 1.700 -11.490 -2.622 1.00 0.00 C ATOM 279 O SER A 22 1.872 -10.430 -3.224 1.00 0.00 O ATOM 280 CB SER A 22 2.528 -13.531 -3.808 1.00 0.00 C ATOM 281 OG SER A 22 3.124 -14.205 -2.713 1.00 0.00 O ATOM 0 H SER A 22 0.922 -12.539 -5.420 1.00 0.00 H new ATOM 0 HA SER A 22 0.700 -13.377 -2.690 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.255 -14.252 -4.578 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.249 -12.846 -4.254 1.00 0.00 H new ATOM 0 HG SER A 22 3.915 -14.695 -3.022 1.00 0.00 H new ATOM 287 N ALA A 23 1.860 -11.609 -1.308 1.00 0.00 N ATOM 288 CA ALA A 23 2.256 -10.476 -0.481 1.00 0.00 C ATOM 289 C ALA A 23 3.468 -9.763 -1.070 1.00 0.00 C ATOM 290 O ALA A 23 3.456 -8.546 -1.249 1.00 0.00 O ATOM 291 CB ALA A 23 2.552 -10.937 0.939 1.00 0.00 C ATOM 0 H ALA A 23 1.721 -12.479 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 23 1.427 -9.769 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.847 -10.081 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.660 -11.395 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.362 -11.666 0.923 1.00 0.00 H new ATOM 297 N GLU A 24 4.512 -10.530 -1.369 1.00 0.00 N ATOM 298 CA GLU A 24 5.733 -9.969 -1.938 1.00 0.00 C ATOM 299 C GLU A 24 5.410 -8.998 -3.070 1.00 0.00 C ATOM 300 O GLU A 24 5.953 -7.896 -3.130 1.00 0.00 O ATOM 301 CB GLU A 24 6.642 -11.087 -2.453 1.00 0.00 C ATOM 302 CG GLU A 24 8.120 -10.738 -2.409 1.00 0.00 C ATOM 303 CD GLU A 24 8.522 -10.065 -1.111 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.368 -8.830 -1.010 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.992 -10.773 -0.195 1.00 0.00 O ATOM 0 H GLU A 24 4.537 -11.540 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 24 6.252 -9.422 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.471 -11.985 -1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.364 -11.326 -3.480 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.708 -11.646 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.359 -10.080 -3.244 1.00 0.00 H new ATOM 312 N ALA A 25 4.522 -9.418 -3.966 1.00 0.00 N ATOM 313 CA ALA A 25 4.125 -8.586 -5.095 1.00 0.00 C ATOM 314 C ALA A 25 3.532 -7.264 -4.621 1.00 0.00 C ATOM 315 O ALA A 25 2.459 -7.234 -4.018 1.00 0.00 O ATOM 316 CB ALA A 25 3.129 -9.329 -5.973 1.00 0.00 C ATOM 0 H ALA A 25 4.064 -10.329 -3.932 1.00 0.00 H new ATOM 0 HA ALA A 25 5.016 -8.364 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.841 -8.696 -6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.587 -10.244 -6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.244 -9.580 -5.388 1.00 0.00 H new ATOM 322 N PHE A 26 4.236 -6.172 -4.898 1.00 0.00 N ATOM 323 CA PHE A 26 3.780 -4.846 -4.498 1.00 0.00 C ATOM 324 C PHE A 26 2.485 -4.477 -5.216 1.00 0.00 C ATOM 325 O PHE A 26 1.608 -3.827 -4.646 1.00 0.00 O ATOM 326 CB PHE A 26 4.857 -3.801 -4.797 1.00 0.00 C ATOM 327 CG PHE A 26 5.534 -4.000 -6.123 1.00 0.00 C ATOM 328 CD1 PHE A 26 4.972 -3.497 -7.285 1.00 0.00 C ATOM 329 CD2 PHE A 26 6.732 -4.690 -6.206 1.00 0.00 C ATOM 330 CE1 PHE A 26 5.593 -3.678 -8.507 1.00 0.00 C ATOM 331 CE2 PHE A 26 7.358 -4.874 -7.425 1.00 0.00 C ATOM 332 CZ PHE A 26 6.787 -4.368 -8.577 1.00 0.00 C ATOM 0 H PHE A 26 5.125 -6.179 -5.398 1.00 0.00 H new ATOM 0 HA PHE A 26 3.588 -4.864 -3.425 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.406 -2.809 -4.774 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.608 -3.828 -4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.038 -2.957 -7.236 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.182 -5.089 -5.309 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.145 -3.280 -9.406 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.293 -5.413 -7.477 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.274 -4.512 -9.530 1.00 0.00 H new ATOM 342 N LYS A 27 2.372 -4.897 -6.472 1.00 0.00 N ATOM 343 CA LYS A 27 1.185 -4.613 -7.270 1.00 0.00 C ATOM 344 C LYS A 27 0.577 -5.900 -7.819 1.00 0.00 C ATOM 345 O LYS A 27 1.231 -6.943 -7.850 1.00 0.00 O ATOM 346 CB LYS A 27 1.534 -3.669 -8.423 1.00 0.00 C ATOM 347 CG LYS A 27 2.302 -4.342 -9.548 1.00 0.00 C ATOM 348 CD LYS A 27 2.076 -3.638 -10.876 1.00 0.00 C ATOM 349 CE LYS A 27 3.058 -2.493 -11.074 1.00 0.00 C ATOM 350 NZ LYS A 27 2.539 -1.475 -12.028 1.00 0.00 N ATOM 0 H LYS A 27 3.088 -5.435 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 27 0.451 -4.132 -6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.614 -3.245 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.125 -2.839 -8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.366 -4.344 -9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.991 -5.384 -9.630 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.181 -4.354 -11.691 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.056 -3.255 -10.917 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.262 -2.020 -10.114 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.005 -2.887 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.237 -0.712 -12.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.368 -1.920 -12.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.648 -1.080 -11.664 1.00 0.00 H new ATOM 364 N CYS A 28 -0.676 -5.819 -8.252 1.00 0.00 N ATOM 365 CA CYS A 28 -1.372 -6.977 -8.800 1.00 0.00 C ATOM 366 C CYS A 28 -0.551 -7.631 -9.908 1.00 0.00 C ATOM 367 O CYS A 28 0.421 -7.055 -10.397 1.00 0.00 O ATOM 368 CB CYS A 28 -2.742 -6.565 -9.342 1.00 0.00 C ATOM 369 SG CYS A 28 -3.972 -7.908 -9.353 1.00 0.00 S ATOM 0 H CYS A 28 -1.231 -4.963 -8.234 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.509 -7.701 -7.997 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.126 -5.740 -8.741 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.621 -6.189 -10.358 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.395 -9.027 -9.029 1.00 0.00 H new ATOM 374 N MET A 29 -0.948 -8.837 -10.298 1.00 0.00 N ATOM 375 CA MET A 29 -0.250 -9.569 -11.348 1.00 0.00 C ATOM 376 C MET A 29 -1.087 -9.623 -12.622 1.00 0.00 C ATOM 377 O MET A 29 -0.552 -9.577 -13.730 1.00 0.00 O ATOM 378 CB MET A 29 0.077 -10.988 -10.880 1.00 0.00 C ATOM 379 CG MET A 29 1.300 -11.585 -11.558 1.00 0.00 C ATOM 380 SD MET A 29 0.956 -12.154 -13.234 1.00 0.00 S ATOM 381 CE MET A 29 2.533 -12.879 -13.676 1.00 0.00 C ATOM 0 H MET A 29 -1.750 -9.328 -9.903 1.00 0.00 H new ATOM 0 HA MET A 29 0.679 -9.043 -11.566 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.238 -10.978 -9.802 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.783 -11.631 -11.068 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.095 -10.839 -11.587 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.669 -12.421 -10.963 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.479 -13.276 -14.690 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.311 -12.117 -13.626 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.770 -13.686 -12.982 1.00 0.00 H new ATOM 391 N MET A 30 -2.402 -9.719 -12.457 1.00 0.00 N ATOM 392 CA MET A 30 -3.313 -9.778 -13.595 1.00 0.00 C ATOM 393 C MET A 30 -3.475 -8.402 -14.233 1.00 0.00 C ATOM 394 O MET A 30 -3.102 -8.193 -15.388 1.00 0.00 O ATOM 395 CB MET A 30 -4.677 -10.314 -13.157 1.00 0.00 C ATOM 396 CG MET A 30 -5.836 -9.770 -13.977 1.00 0.00 C ATOM 397 SD MET A 30 -5.735 -10.235 -15.716 1.00 0.00 S ATOM 398 CE MET A 30 -5.911 -8.636 -16.505 1.00 0.00 C ATOM 0 H MET A 30 -2.861 -9.758 -11.547 1.00 0.00 H new ATOM 0 HA MET A 30 -2.886 -10.455 -14.335 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.671 -11.402 -13.229 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.836 -10.065 -12.108 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.774 -10.137 -13.561 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.855 -8.683 -13.896 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.770 -8.654 -17.176 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.060 -7.869 -15.745 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.010 -8.411 -17.075 1.00 0.00 H new ATOM 408 N CYS A 31 -4.035 -7.465 -13.474 1.00 0.00 N ATOM 409 CA CYS A 31 -4.248 -6.109 -13.965 1.00 0.00 C ATOM 410 C CYS A 31 -3.022 -5.238 -13.706 1.00 0.00 C ATOM 411 O CYS A 31 -2.812 -4.227 -14.377 1.00 0.00 O ATOM 412 CB CYS A 31 -5.477 -5.490 -13.297 1.00 0.00 C ATOM 413 SG CYS A 31 -5.227 -5.041 -11.549 1.00 0.00 S ATOM 0 H CYS A 31 -4.349 -7.621 -12.516 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.415 -6.161 -15.041 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.768 -4.598 -13.852 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.307 -6.193 -13.365 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.865 -6.094 -10.878 1.00 0.00 H new ATOM 418 N ASP A 32 -2.215 -5.638 -12.729 1.00 0.00 N ATOM 419 CA ASP A 32 -1.009 -4.895 -12.381 1.00 0.00 C ATOM 420 C ASP A 32 -1.361 -3.536 -11.786 1.00 0.00 C ATOM 421 O ASP A 32 -0.749 -2.522 -12.123 1.00 0.00 O ATOM 422 CB ASP A 32 -0.124 -4.712 -13.615 1.00 0.00 C ATOM 423 CG ASP A 32 0.108 -6.012 -14.360 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.927 -6.829 -13.888 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.531 -6.214 -15.413 1.00 0.00 O ATOM 0 H ASP A 32 -2.374 -6.472 -12.164 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.462 -5.468 -11.633 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.587 -3.990 -14.287 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.836 -4.295 -13.311 1.00 0.00 H new ATOM 430 N VAL A 33 -2.351 -3.522 -10.899 1.00 0.00 N ATOM 431 CA VAL A 33 -2.784 -2.287 -10.256 1.00 0.00 C ATOM 432 C VAL A 33 -2.190 -2.157 -8.859 1.00 0.00 C ATOM 433 O VAL A 33 -2.267 -3.084 -8.052 1.00 0.00 O ATOM 434 CB VAL A 33 -4.320 -2.214 -10.159 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.831 -3.147 -9.072 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.769 -0.784 -9.899 1.00 0.00 C ATOM 0 H VAL A 33 -2.868 -4.352 -10.609 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.427 -1.465 -10.876 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.743 -2.537 -11.110 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.918 -3.082 -9.018 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.540 -4.171 -9.305 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.402 -2.857 -8.113 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.856 -0.750 -9.833 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.338 -0.432 -8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.435 -0.144 -10.715 1.00 0.00 H new ATOM 446 N ARG A 34 -1.598 -1.000 -8.578 1.00 0.00 N ATOM 447 CA ARG A 34 -0.990 -0.749 -7.277 1.00 0.00 C ATOM 448 C ARG A 34 -2.011 -0.924 -6.157 1.00 0.00 C ATOM 449 O ARG A 34 -3.173 -0.541 -6.296 1.00 0.00 O ATOM 450 CB ARG A 34 -0.401 0.662 -7.230 1.00 0.00 C ATOM 451 CG ARG A 34 0.418 0.939 -5.980 1.00 0.00 C ATOM 452 CD ARG A 34 0.413 2.418 -5.627 1.00 0.00 C ATOM 453 NE ARG A 34 -0.861 2.838 -5.050 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.991 3.882 -4.238 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.069 4.607 -3.910 1.00 0.00 N ATOM 456 NH2 ARG A 34 -2.184 4.202 -3.753 1.00 0.00 N ATOM 0 H ARG A 34 -1.527 -0.222 -9.234 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.190 -1.474 -7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.228 0.813 -8.107 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.212 1.387 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.017 0.363 -5.146 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.444 0.604 -6.134 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.217 2.625 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.617 3.005 -6.522 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.696 2.301 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.988 4.364 -4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.034 5.408 -3.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.002 3.647 -4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.283 5.003 -3.130 1.00 0.00 H new