USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 15 CYS SG : rot -147:sc= 0.201 USER MOD Set 1.2: A 18 CYS SG : rot -70:sc= -0.878 USER MOD Set 1.3: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.1! X(o=-4.2!,f=-4.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.423 K(o=-4.2,f=-6.5) USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.175 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0758) USER MOD Single : A 21 CYS SG : rot 21:sc= 0.27 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -2.42! C(o=-2.4!,f=-3.2!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0143 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.639 K(o=0.64,f=-2.8!) USER MOD Single : A 33 ASN :FLIP amide:sc=-0.000146 F(o=-0.57,f=-0.00015) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -7.376 9.094 -7.995 1.00 0.00 N ATOM 128 CA THR A 12 -8.136 7.865 -7.808 1.00 0.00 C ATOM 129 C THR A 12 -7.458 6.689 -8.503 1.00 0.00 C ATOM 130 O THR A 12 -7.279 6.695 -9.721 1.00 0.00 O ATOM 131 CB THR A 12 -9.572 8.005 -8.345 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.549 8.544 -9.672 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.402 8.904 -7.441 1.00 0.00 C ATOM 0 HA THR A 12 -8.174 7.677 -6.735 1.00 0.00 H new ATOM 0 HB THR A 12 -10.028 7.015 -8.364 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.704 9.018 -9.818 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.413 8.988 -7.840 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.442 8.476 -6.439 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.947 9.893 -7.395 1.00 0.00 H new ATOM 141 N TRP A 13 -7.085 5.682 -7.722 1.00 0.00 N ATOM 142 CA TRP A 13 -6.427 4.498 -8.263 1.00 0.00 C ATOM 143 C TRP A 13 -7.228 3.239 -7.949 1.00 0.00 C ATOM 144 O TRP A 13 -7.044 2.619 -6.901 1.00 0.00 O ATOM 145 CB TRP A 13 -5.012 4.372 -7.697 1.00 0.00 C ATOM 146 CG TRP A 13 -4.228 5.647 -7.768 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.655 6.316 -6.724 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.933 6.408 -8.945 1.00 0.00 C ATOM 149 NE1 TRP A 13 -3.021 7.446 -7.181 1.00 0.00 N ATOM 150 CE2 TRP A 13 -3.177 7.525 -8.540 1.00 0.00 C ATOM 151 CE3 TRP A 13 -4.233 6.253 -10.301 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.719 8.480 -9.443 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.777 7.202 -11.196 1.00 0.00 C ATOM 154 CH2 TRP A 13 -3.026 8.304 -10.765 1.00 0.00 C ATOM 0 H TRP A 13 -7.227 5.661 -6.712 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.369 4.608 -9.346 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -5.072 4.048 -6.658 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.478 3.595 -8.243 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.695 6.003 -5.691 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.516 8.117 -6.602 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.811 5.407 -10.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.141 9.330 -9.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.003 7.093 -12.246 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.683 9.028 -11.490 1.00 0.00 H new ATOM 165 N LYS A 14 -8.117 2.865 -8.863 1.00 0.00 N ATOM 166 CA LYS A 14 -8.946 1.678 -8.684 1.00 0.00 C ATOM 167 C LYS A 14 -8.190 0.420 -9.098 1.00 0.00 C ATOM 168 O LYS A 14 -7.557 0.382 -10.154 1.00 0.00 O ATOM 169 CB LYS A 14 -10.234 1.804 -9.500 1.00 0.00 C ATOM 170 CG LYS A 14 -11.245 2.764 -8.897 1.00 0.00 C ATOM 171 CD LYS A 14 -10.983 4.196 -9.335 1.00 0.00 C ATOM 172 CE LYS A 14 -12.256 5.028 -9.309 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.162 4.691 -10.442 1.00 0.00 N ATOM 0 H LYS A 14 -8.282 3.367 -9.736 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.199 1.597 -7.627 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.985 2.138 -10.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.692 0.819 -9.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.251 2.469 -9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.204 2.702 -7.810 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.238 4.648 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.565 4.199 -10.342 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.778 4.864 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.999 6.086 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.903 5.416 -10.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.615 4.657 -11.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.601 3.764 -10.271 1.00 0.00 H new ATOM 187 N CYS A 15 -8.261 -0.610 -8.261 1.00 0.00 N ATOM 188 CA CYS A 15 -7.584 -1.871 -8.539 1.00 0.00 C ATOM 189 C CYS A 15 -8.027 -2.439 -9.885 1.00 0.00 C ATOM 190 O CYS A 15 -8.800 -1.814 -10.610 1.00 0.00 O ATOM 191 CB CYS A 15 -7.868 -2.882 -7.427 1.00 0.00 C ATOM 192 SG CYS A 15 -6.520 -4.074 -7.145 1.00 0.00 S ATOM 0 H CYS A 15 -8.781 -0.596 -7.384 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.512 -1.679 -8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.061 -2.342 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.778 -3.430 -7.672 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.020 -5.213 -6.766 1.00 0.00 H new ATOM 197 N ARG A 16 -7.530 -3.628 -10.210 1.00 0.00 N ATOM 198 CA ARG A 16 -7.873 -4.281 -11.468 1.00 0.00 C ATOM 199 C ARG A 16 -8.680 -5.552 -11.218 1.00 0.00 C ATOM 200 O ARG A 16 -9.253 -6.125 -12.144 1.00 0.00 O ATOM 201 CB ARG A 16 -6.605 -4.616 -12.255 1.00 0.00 C ATOM 202 CG ARG A 16 -5.599 -5.440 -11.468 1.00 0.00 C ATOM 203 CD ARG A 16 -5.937 -6.922 -11.512 1.00 0.00 C ATOM 204 NE ARG A 16 -4.742 -7.759 -11.430 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.681 -9.001 -11.896 1.00 0.00 C ATOM 206 NH1 ARG A 16 -5.742 -9.548 -12.473 1.00 0.00 N ATOM 207 NH2 ARG A 16 -3.558 -9.699 -11.784 1.00 0.00 N ATOM 0 H ARG A 16 -6.889 -4.159 -9.620 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.484 -3.592 -12.052 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.881 -5.161 -13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.131 -3.688 -12.575 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.600 -5.281 -11.874 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.580 -5.101 -10.432 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.607 -7.166 -10.688 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.473 -7.144 -12.435 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.909 -7.368 -10.991 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.607 -9.015 -12.560 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.693 -10.502 -12.830 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.740 -9.282 -11.340 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.513 -10.653 -12.142 1.00 0.00 H new ATOM 221 N GLU A 17 -8.720 -5.985 -9.962 1.00 0.00 N ATOM 222 CA GLU A 17 -9.456 -7.188 -9.592 1.00 0.00 C ATOM 223 C GLU A 17 -10.641 -6.846 -8.694 1.00 0.00 C ATOM 224 O GLU A 17 -11.795 -6.894 -9.122 1.00 0.00 O ATOM 225 CB GLU A 17 -8.533 -8.179 -8.882 1.00 0.00 C ATOM 226 CG GLU A 17 -7.891 -9.191 -9.817 1.00 0.00 C ATOM 227 CD GLU A 17 -8.714 -10.457 -9.959 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.955 -10.353 -10.039 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.115 -11.552 -9.991 1.00 0.00 O ATOM 0 H GLU A 17 -8.252 -5.521 -9.184 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.835 -7.646 -10.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.749 -7.626 -8.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.103 -8.711 -8.120 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.755 -8.738 -10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.899 -9.447 -9.444 1.00 0.00 H new ATOM 236 N CYS A 18 -10.348 -6.501 -7.444 1.00 0.00 N ATOM 237 CA CYS A 18 -11.388 -6.151 -6.483 1.00 0.00 C ATOM 238 C CYS A 18 -11.929 -4.750 -6.752 1.00 0.00 C ATOM 239 O CYS A 18 -12.967 -4.361 -6.217 1.00 0.00 O ATOM 240 CB CYS A 18 -10.841 -6.234 -5.057 1.00 0.00 C ATOM 241 SG CYS A 18 -9.294 -5.307 -4.799 1.00 0.00 S ATOM 0 H CYS A 18 -9.399 -6.456 -7.073 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.205 -6.863 -6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.597 -5.858 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.671 -7.281 -4.805 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.322 -5.903 -5.423 1.00 0.00 H new ATOM 246 N ASP A 19 -11.218 -3.998 -7.585 1.00 0.00 N ATOM 247 CA ASP A 19 -11.627 -2.640 -7.927 1.00 0.00 C ATOM 248 C ASP A 19 -11.615 -1.742 -6.693 1.00 0.00 C ATOM 249 O ASP A 19 -12.456 -0.855 -6.552 1.00 0.00 O ATOM 250 CB ASP A 19 -13.021 -2.647 -8.555 1.00 0.00 C ATOM 251 CG ASP A 19 -12.977 -2.808 -10.062 1.00 0.00 C ATOM 252 OD1 ASP A 19 -12.414 -3.818 -10.534 1.00 0.00 O ATOM 253 OD2 ASP A 19 -13.504 -1.924 -10.769 1.00 0.00 O ATOM 0 H ASP A 19 -10.356 -4.305 -8.036 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.914 -2.243 -8.650 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.607 -3.458 -8.123 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.533 -1.717 -8.307 1.00 0.00 H new ATOM 258 N MET A 20 -10.658 -1.981 -5.803 1.00 0.00 N ATOM 259 CA MET A 20 -10.538 -1.193 -4.582 1.00 0.00 C ATOM 260 C MET A 20 -9.905 0.164 -4.870 1.00 0.00 C ATOM 261 O MET A 20 -9.170 0.322 -5.846 1.00 0.00 O ATOM 262 CB MET A 20 -9.704 -1.947 -3.543 1.00 0.00 C ATOM 263 CG MET A 20 -10.104 -1.646 -2.108 1.00 0.00 C ATOM 264 SD MET A 20 -8.863 -2.181 -0.914 1.00 0.00 S ATOM 265 CE MET A 20 -9.202 -3.938 -0.838 1.00 0.00 C ATOM 0 H MET A 20 -9.955 -2.713 -5.904 1.00 0.00 H new ATOM 0 HA MET A 20 -11.540 -1.030 -4.185 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.799 -3.018 -3.721 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.653 -1.693 -3.679 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.270 -0.574 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.051 -2.139 -1.888 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.513 -4.411 -0.138 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.227 -4.097 -0.502 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.072 -4.377 -1.827 1.00 0.00 H new ATOM 275 N CYS A 21 -10.195 1.140 -4.017 1.00 0.00 N ATOM 276 CA CYS A 21 -9.655 2.485 -4.181 1.00 0.00 C ATOM 277 C CYS A 21 -8.441 2.697 -3.282 1.00 0.00 C ATOM 278 O CYS A 21 -8.439 2.294 -2.119 1.00 0.00 O ATOM 279 CB CYS A 21 -10.726 3.530 -3.867 1.00 0.00 C ATOM 280 SG CYS A 21 -11.188 3.611 -2.120 1.00 0.00 S ATOM 0 H CYS A 21 -10.801 1.025 -3.205 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.341 2.599 -5.218 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.366 4.509 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.616 3.312 -4.457 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.239 3.096 -1.396 1.00 0.00 H new ATOM 286 N PHE A 22 -7.409 3.331 -3.830 1.00 0.00 N ATOM 287 CA PHE A 22 -6.187 3.594 -3.079 1.00 0.00 C ATOM 288 C PHE A 22 -5.705 5.024 -3.308 1.00 0.00 C ATOM 289 O PHE A 22 -5.560 5.467 -4.447 1.00 0.00 O ATOM 290 CB PHE A 22 -5.092 2.604 -3.481 1.00 0.00 C ATOM 291 CG PHE A 22 -5.513 1.167 -3.367 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.206 0.550 -4.396 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.215 0.432 -2.231 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.594 -0.772 -4.295 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.599 -0.891 -2.124 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.291 -1.494 -3.157 1.00 0.00 C ATOM 0 H PHE A 22 -7.395 3.672 -4.791 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.408 3.469 -2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.790 2.806 -4.509 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.216 2.769 -2.854 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.446 1.110 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 0.899 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.134 -1.240 -5.105 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.359 -1.453 -1.234 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.594 -2.527 -3.075 1.00 0.00 H new ATOM 306 N SER A 23 -5.460 5.741 -2.216 1.00 0.00 N ATOM 307 CA SER A 23 -4.998 7.122 -2.296 1.00 0.00 C ATOM 308 C SER A 23 -3.566 7.187 -2.818 1.00 0.00 C ATOM 309 O SER A 23 -3.218 8.074 -3.597 1.00 0.00 O ATOM 310 CB SER A 23 -5.084 7.792 -0.923 1.00 0.00 C ATOM 311 OG SER A 23 -6.363 8.366 -0.715 1.00 0.00 O ATOM 0 H SER A 23 -5.574 5.389 -1.266 1.00 0.00 H new ATOM 0 HA SER A 23 -5.645 7.655 -2.993 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.880 7.058 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.318 8.564 -0.843 1.00 0.00 H new ATOM 0 HG SER A 23 -6.393 8.786 0.170 1.00 0.00 H new ATOM 317 N GLN A 24 -2.741 6.241 -2.382 1.00 0.00 N ATOM 318 CA GLN A 24 -1.346 6.190 -2.804 1.00 0.00 C ATOM 319 C GLN A 24 -1.163 5.216 -3.963 1.00 0.00 C ATOM 320 O GLN A 24 -1.007 4.013 -3.757 1.00 0.00 O ATOM 321 CB GLN A 24 -0.451 5.782 -1.633 1.00 0.00 C ATOM 322 CG GLN A 24 -1.166 4.946 -0.584 1.00 0.00 C ATOM 323 CD GLN A 24 -0.256 4.539 0.558 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.926 4.885 0.578 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.802 3.799 1.516 1.00 0.00 N ATOM 0 H GLN A 24 -3.014 5.500 -1.737 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.059 7.186 -3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.400 5.219 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.053 6.680 -1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.009 5.511 -0.188 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.575 4.052 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.786 3.535 1.459 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.238 3.494 2.309 1.00 0.00 H new ATOM 334 N ALA A 25 -1.183 5.744 -5.183 1.00 0.00 N ATOM 335 CA ALA A 25 -1.018 4.921 -6.374 1.00 0.00 C ATOM 336 C ALA A 25 0.072 3.874 -6.171 1.00 0.00 C ATOM 337 O ALA A 25 0.018 2.788 -6.749 1.00 0.00 O ATOM 338 CB ALA A 25 -0.695 5.794 -7.578 1.00 0.00 C ATOM 0 H ALA A 25 -1.312 6.738 -5.372 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.957 4.399 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.574 5.166 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.508 6.501 -7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.229 6.341 -7.393 1.00 0.00 H new ATOM 344 N SER A 26 1.060 4.207 -5.347 1.00 0.00 N ATOM 345 CA SER A 26 2.165 3.296 -5.071 1.00 0.00 C ATOM 346 C SER A 26 1.684 2.080 -4.285 1.00 0.00 C ATOM 347 O SER A 26 1.998 0.941 -4.628 1.00 0.00 O ATOM 348 CB SER A 26 3.267 4.018 -4.293 1.00 0.00 C ATOM 349 OG SER A 26 2.758 4.589 -3.100 1.00 0.00 O ATOM 0 H SER A 26 1.118 5.101 -4.859 1.00 0.00 H new ATOM 0 HA SER A 26 2.568 2.954 -6.024 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.066 3.317 -4.052 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.705 4.798 -4.916 1.00 0.00 H new ATOM 0 HG SER A 26 3.482 5.043 -2.620 1.00 0.00 H new ATOM 355 N SER A 27 0.920 2.332 -3.227 1.00 0.00 N ATOM 356 CA SER A 27 0.397 1.260 -2.388 1.00 0.00 C ATOM 357 C SER A 27 -0.371 0.241 -3.225 1.00 0.00 C ATOM 358 O SER A 27 -0.197 -0.968 -3.066 1.00 0.00 O ATOM 359 CB SER A 27 -0.512 1.832 -1.299 1.00 0.00 C ATOM 360 OG SER A 27 -0.837 0.846 -0.336 1.00 0.00 O ATOM 0 H SER A 27 0.649 3.270 -2.930 1.00 0.00 H new ATOM 0 HA SER A 27 1.241 0.756 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.017 2.672 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.426 2.219 -1.750 1.00 0.00 H new ATOM 0 HG SER A 27 -1.417 1.237 0.350 1.00 0.00 H new ATOM 366 N LEU A 28 -1.222 0.738 -4.116 1.00 0.00 N ATOM 367 CA LEU A 28 -2.018 -0.127 -4.979 1.00 0.00 C ATOM 368 C LEU A 28 -1.130 -1.120 -5.723 1.00 0.00 C ATOM 369 O LEU A 28 -1.325 -2.332 -5.631 1.00 0.00 O ATOM 370 CB LEU A 28 -2.815 0.712 -5.980 1.00 0.00 C ATOM 371 CG LEU A 28 -3.473 -0.057 -7.126 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.718 -0.782 -6.637 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.818 0.884 -8.271 1.00 0.00 C ATOM 0 H LEU A 28 -1.378 1.736 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.711 -0.687 -4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.592 1.249 -5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.149 1.461 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.765 -0.800 -7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.173 -1.324 -7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.444 -1.485 -5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.430 -0.057 -6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.285 0.319 -9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.508 1.650 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.908 1.358 -8.640 1.00 0.00 H new ATOM 385 N ARG A 29 -0.155 -0.597 -6.459 1.00 0.00 N ATOM 386 CA ARG A 29 0.763 -1.437 -7.218 1.00 0.00 C ATOM 387 C ARG A 29 1.186 -2.656 -6.403 1.00 0.00 C ATOM 388 O ARG A 29 1.180 -3.782 -6.901 1.00 0.00 O ATOM 389 CB ARG A 29 1.998 -0.635 -7.633 1.00 0.00 C ATOM 390 CG ARG A 29 1.835 0.092 -8.958 1.00 0.00 C ATOM 391 CD ARG A 29 3.167 0.615 -9.473 1.00 0.00 C ATOM 392 NE ARG A 29 2.992 1.625 -10.514 1.00 0.00 N ATOM 393 CZ ARG A 29 3.912 1.901 -11.432 1.00 0.00 C ATOM 394 NH1 ARG A 29 5.064 1.245 -11.439 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.679 2.834 -12.347 1.00 0.00 N ATOM 0 H ARG A 29 0.019 0.404 -6.546 1.00 0.00 H new ATOM 0 HA ARG A 29 0.244 -1.782 -8.112 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.227 0.093 -6.855 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.852 -1.308 -7.700 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.399 -0.584 -9.694 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.139 0.922 -8.836 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.734 1.042 -8.645 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.754 -0.214 -9.867 1.00 0.00 H new ATOM 0 HE ARG A 29 2.116 2.147 -10.537 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.246 0.526 -10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.768 1.459 -12.145 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.793 3.340 -12.346 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.386 3.045 -13.051 1.00 0.00 H new ATOM 409 N LEU A 30 1.552 -2.423 -5.147 1.00 0.00 N ATOM 410 CA LEU A 30 1.978 -3.501 -4.262 1.00 0.00 C ATOM 411 C LEU A 30 0.785 -4.336 -3.807 1.00 0.00 C ATOM 412 O LEU A 30 0.865 -5.562 -3.732 1.00 0.00 O ATOM 413 CB LEU A 30 2.709 -2.930 -3.046 1.00 0.00 C ATOM 414 CG LEU A 30 2.928 -3.895 -1.880 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.089 -4.833 -2.174 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.174 -3.127 -0.590 1.00 0.00 C ATOM 0 H LEU A 30 1.562 -1.497 -4.719 1.00 0.00 H new ATOM 0 HA LEU A 30 2.659 -4.146 -4.817 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.681 -2.560 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.147 -2.071 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 30 2.026 -4.494 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.230 -5.512 -1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.872 -5.409 -3.074 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.998 -4.251 -2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.328 -3.830 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.060 -2.502 -0.702 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.311 -2.498 -0.371 1.00 0.00 H new ATOM 428 N HIS A 31 -0.321 -3.663 -3.506 1.00 0.00 N ATOM 429 CA HIS A 31 -1.532 -4.342 -3.061 1.00 0.00 C ATOM 430 C HIS A 31 -1.871 -5.509 -3.984 1.00 0.00 C ATOM 431 O HIS A 31 -2.112 -6.625 -3.525 1.00 0.00 O ATOM 432 CB HIS A 31 -2.704 -3.361 -3.011 1.00 0.00 C ATOM 433 CG HIS A 31 -4.043 -4.020 -3.133 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.659 -4.672 -2.086 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.886 -4.125 -4.187 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.822 -5.150 -2.491 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.984 -4.831 -3.762 1.00 0.00 N ATOM 0 H HIS A 31 -0.403 -2.648 -3.562 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.352 -4.733 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.665 -2.808 -2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.592 -2.633 -3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.725 -3.727 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.521 -5.707 -1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.793 -5.070 -4.335 1.00 0.00 H new ATOM 445 N GLN A 32 -1.886 -5.243 -5.286 1.00 0.00 N ATOM 446 CA GLN A 32 -2.196 -6.271 -6.272 1.00 0.00 C ATOM 447 C GLN A 32 -1.662 -7.629 -5.829 1.00 0.00 C ATOM 448 O GLN A 32 -2.283 -8.662 -6.077 1.00 0.00 O ATOM 449 CB GLN A 32 -1.606 -5.898 -7.633 1.00 0.00 C ATOM 450 CG GLN A 32 -2.548 -5.080 -8.501 1.00 0.00 C ATOM 451 CD GLN A 32 -2.268 -5.245 -9.982 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.331 -6.352 -10.518 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.958 -4.142 -10.653 1.00 0.00 N ATOM 0 H GLN A 32 -1.687 -4.324 -5.682 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.280 -6.338 -6.360 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.686 -5.334 -7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.335 -6.810 -8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.576 -5.377 -8.294 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.460 -4.027 -8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.917 -3.245 -10.169 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.761 -4.192 -11.653 1.00 0.00 H new ATOM 462 N ASN A 33 -0.507 -7.620 -5.172 1.00 0.00 N ATOM 463 CA ASN A 33 0.112 -8.851 -4.695 1.00 0.00 C ATOM 464 C ASN A 33 -0.918 -9.749 -4.015 1.00 0.00 C ATOM 465 O ASN A 33 -1.041 -10.929 -4.342 1.00 0.00 O ATOM 466 CB ASN A 33 1.248 -8.532 -3.722 1.00 0.00 C ATOM 467 CG ASN A 33 2.550 -8.221 -4.435 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.538 -7.182 -5.261 1.00 0.00 O flip ATOM 469 ND2 ASN A 33 3.554 -8.908 -4.245 1.00 0.00 N flip ATOM 0 H ASN A 33 0.020 -6.773 -4.958 1.00 0.00 H new ATOM 0 HA ASN A 33 0.519 -9.381 -5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.964 -7.681 -3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.397 -9.379 -3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.517 -9.698 -3.601 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.423 -8.687 -4.732 1.00 0.00 H new ATOM 476 N VAL A 34 -1.656 -9.181 -3.067 1.00 0.00 N ATOM 477 CA VAL A 34 -2.677 -9.928 -2.342 1.00 0.00 C ATOM 478 C VAL A 34 -3.451 -10.850 -3.277 1.00 0.00 C ATOM 479 O VAL A 34 -3.935 -11.905 -2.866 1.00 0.00 O ATOM 480 CB VAL A 34 -3.667 -8.984 -1.634 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.957 -8.173 -0.561 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.345 -8.070 -2.643 1.00 0.00 C ATOM 0 H VAL A 34 -1.566 -8.206 -2.783 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.159 -10.527 -1.593 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.435 -9.587 -1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.672 -7.512 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.523 -8.847 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.167 -7.578 -1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.041 -7.410 -2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.592 -7.473 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.889 -8.672 -3.371 1.00 0.00 H new ATOM 492 N HIS A 35 -3.565 -10.445 -4.538 1.00 0.00 N ATOM 493 CA HIS A 35 -4.280 -11.236 -5.533 1.00 0.00 C ATOM 494 C HIS A 35 -3.417 -12.391 -6.032 1.00 0.00 C ATOM 495 O HIS A 35 -3.879 -13.528 -6.132 1.00 0.00 O ATOM 496 CB HIS A 35 -4.702 -10.354 -6.709 1.00 0.00 C ATOM 497 CG HIS A 35 -5.655 -9.264 -6.328 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.700 -9.451 -5.448 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.717 -7.968 -6.713 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.364 -8.318 -5.308 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.788 -7.402 -6.065 1.00 0.00 N ATOM 0 H HIS A 35 -3.172 -9.574 -4.895 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.171 -11.650 -5.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.813 -9.909 -7.156 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.164 -10.979 -7.474 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.925 -10.328 -4.978 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.049 -7.471 -7.401 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.230 -8.166 -4.681 1.00 0.00 H new