USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=11 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 -174:sc= 0.288 USER MOD Set 1.2: A 18 CYS SG : rot -134:sc= -1.59 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.63! K(o=-6.7!,f=-6.1) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.78! C(o=-6.7!,f=-8!) USER MOD Single : A 12 THR OG1 : rot -30:sc= 0.449 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.0248 (180deg=-0.593) USER MOD Single : A 20 MET CE :methyl 132:sc= -0.126 (180deg=-0.643) USER MOD Single : A 21 CYS SG : rot 20:sc= 0.109 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0245 X(o=-0.024,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.44 X(o=-1.4,f=-1) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.703 8.731 -9.473 1.00 0.00 N ATOM 128 CA THR A 12 -7.481 7.631 -8.917 1.00 0.00 C ATOM 129 C THR A 12 -6.792 6.293 -9.160 1.00 0.00 C ATOM 130 O THR A 12 -6.711 5.823 -10.295 1.00 0.00 O ATOM 131 CB THR A 12 -8.897 7.583 -9.521 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.855 7.969 -10.900 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.841 8.502 -8.760 1.00 0.00 C ATOM 0 HA THR A 12 -7.557 7.808 -7.844 1.00 0.00 H new ATOM 0 HB THR A 12 -9.268 6.561 -9.442 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.120 8.601 -11.040 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.835 8.452 -9.205 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.893 8.188 -7.718 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.472 9.526 -8.812 1.00 0.00 H new ATOM 141 N TRP A 13 -6.297 5.685 -8.088 1.00 0.00 N ATOM 142 CA TRP A 13 -5.615 4.400 -8.186 1.00 0.00 C ATOM 143 C TRP A 13 -6.452 3.290 -7.558 1.00 0.00 C ATOM 144 O TRP A 13 -6.205 2.878 -6.424 1.00 0.00 O ATOM 145 CB TRP A 13 -4.247 4.472 -7.504 1.00 0.00 C ATOM 146 CG TRP A 13 -3.472 5.704 -7.858 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.054 6.684 -7.002 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.023 6.090 -9.161 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.373 7.655 -7.695 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.339 7.314 -9.022 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.130 5.520 -10.433 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.768 7.975 -10.105 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.563 6.178 -11.508 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.888 7.394 -11.339 1.00 0.00 C ATOM 0 H TRP A 13 -6.355 6.061 -7.142 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.475 4.171 -9.242 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.385 4.436 -6.423 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.665 3.593 -7.780 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.233 6.694 -5.937 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.960 8.494 -7.288 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.647 4.582 -10.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.249 8.913 -9.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.642 5.747 -12.495 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.454 7.883 -12.199 1.00 0.00 H new ATOM 165 N LYS A 14 -7.442 2.809 -8.302 1.00 0.00 N ATOM 166 CA LYS A 14 -8.315 1.746 -7.819 1.00 0.00 C ATOM 167 C LYS A 14 -7.994 0.424 -8.509 1.00 0.00 C ATOM 168 O LYS A 14 -7.587 0.400 -9.671 1.00 0.00 O ATOM 169 CB LYS A 14 -9.781 2.114 -8.057 1.00 0.00 C ATOM 170 CG LYS A 14 -10.072 2.569 -9.477 1.00 0.00 C ATOM 171 CD LYS A 14 -9.877 4.068 -9.633 1.00 0.00 C ATOM 172 CE LYS A 14 -11.165 4.829 -9.361 1.00 0.00 C ATOM 173 NZ LYS A 14 -11.297 5.202 -7.926 1.00 0.00 N ATOM 0 H LYS A 14 -7.660 3.139 -9.242 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.145 1.629 -6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.405 1.251 -7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.065 2.907 -7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.417 2.042 -10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.096 2.305 -9.742 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.101 4.408 -8.948 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.530 4.288 -10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.191 5.730 -9.974 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.017 4.218 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.952 6.005 -7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.666 4.391 -7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.365 5.471 -7.550 1.00 0.00 H new ATOM 187 N CYS A 15 -8.182 -0.676 -7.786 1.00 0.00 N ATOM 188 CA CYS A 15 -7.913 -2.002 -8.328 1.00 0.00 C ATOM 189 C CYS A 15 -9.011 -2.425 -9.300 1.00 0.00 C ATOM 190 O CYS A 15 -10.176 -2.064 -9.132 1.00 0.00 O ATOM 191 CB CYS A 15 -7.798 -3.025 -7.196 1.00 0.00 C ATOM 192 SG CYS A 15 -6.844 -4.514 -7.633 1.00 0.00 S ATOM 0 H CYS A 15 -8.520 -0.674 -6.823 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.968 -1.961 -8.869 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.331 -2.547 -6.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.800 -3.326 -6.889 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.915 -5.375 -6.662 1.00 0.00 H new ATOM 197 N ARG A 16 -8.630 -3.192 -10.316 1.00 0.00 N ATOM 198 CA ARG A 16 -9.581 -3.664 -11.316 1.00 0.00 C ATOM 199 C ARG A 16 -9.844 -5.158 -11.155 1.00 0.00 C ATOM 200 O ARG A 16 -10.102 -5.861 -12.131 1.00 0.00 O ATOM 201 CB ARG A 16 -9.058 -3.376 -12.724 1.00 0.00 C ATOM 202 CG ARG A 16 -7.849 -4.213 -13.107 1.00 0.00 C ATOM 203 CD ARG A 16 -7.162 -3.665 -14.348 1.00 0.00 C ATOM 204 NE ARG A 16 -5.763 -4.076 -14.426 1.00 0.00 N ATOM 205 CZ ARG A 16 -5.360 -5.209 -14.991 1.00 0.00 C ATOM 206 NH1 ARG A 16 -6.246 -6.038 -15.525 1.00 0.00 N ATOM 207 NH2 ARG A 16 -4.069 -5.513 -15.023 1.00 0.00 N ATOM 0 H ARG A 16 -7.670 -3.500 -10.469 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.520 -3.130 -11.168 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.857 -3.556 -13.443 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.796 -2.320 -12.796 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.142 -4.234 -12.278 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.160 -5.242 -13.286 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.691 -4.009 -15.237 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.220 -2.577 -14.344 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.056 -3.459 -14.025 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.239 -5.807 -15.503 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.935 -6.907 -15.958 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.385 -4.877 -14.614 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.761 -6.383 -15.457 1.00 0.00 H new ATOM 221 N GLU A 17 -9.775 -5.635 -9.916 1.00 0.00 N ATOM 222 CA GLU A 17 -10.004 -7.046 -9.628 1.00 0.00 C ATOM 223 C GLU A 17 -10.914 -7.213 -8.414 1.00 0.00 C ATOM 224 O GLU A 17 -11.928 -7.909 -8.476 1.00 0.00 O ATOM 225 CB GLU A 17 -8.674 -7.762 -9.384 1.00 0.00 C ATOM 226 CG GLU A 17 -7.828 -7.919 -10.636 1.00 0.00 C ATOM 227 CD GLU A 17 -6.936 -9.145 -10.589 1.00 0.00 C ATOM 228 OE1 GLU A 17 -7.469 -10.260 -10.415 1.00 0.00 O ATOM 229 OE2 GLU A 17 -5.705 -8.987 -10.725 1.00 0.00 O ATOM 0 H GLU A 17 -9.563 -5.066 -9.097 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.495 -7.492 -10.493 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.104 -7.208 -8.638 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.874 -8.748 -8.965 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.482 -7.983 -11.506 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.211 -7.030 -10.766 1.00 0.00 H new ATOM 236 N CYS A 18 -10.544 -6.571 -7.312 1.00 0.00 N ATOM 237 CA CYS A 18 -11.325 -6.647 -6.083 1.00 0.00 C ATOM 238 C CYS A 18 -12.349 -5.518 -6.017 1.00 0.00 C ATOM 239 O CYS A 18 -13.263 -5.542 -5.193 1.00 0.00 O ATOM 240 CB CYS A 18 -10.403 -6.586 -4.864 1.00 0.00 C ATOM 241 SG CYS A 18 -9.370 -5.087 -4.787 1.00 0.00 S ATOM 0 H CYS A 18 -9.707 -5.992 -7.244 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.859 -7.597 -6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.009 -6.643 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.754 -7.462 -4.869 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.148 -5.417 -4.488 1.00 0.00 H new ATOM 246 N ASP A 19 -12.188 -4.530 -6.892 1.00 0.00 N ATOM 247 CA ASP A 19 -13.099 -3.392 -6.935 1.00 0.00 C ATOM 248 C ASP A 19 -12.843 -2.447 -5.765 1.00 0.00 C ATOM 249 O ASP A 19 -13.779 -1.944 -5.144 1.00 0.00 O ATOM 250 CB ASP A 19 -14.551 -3.872 -6.910 1.00 0.00 C ATOM 251 CG ASP A 19 -15.521 -2.807 -7.382 1.00 0.00 C ATOM 252 OD1 ASP A 19 -15.081 -1.873 -8.084 1.00 0.00 O ATOM 253 OD2 ASP A 19 -16.720 -2.906 -7.048 1.00 0.00 O ATOM 0 H ASP A 19 -11.436 -4.495 -7.580 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.920 -2.850 -7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.650 -4.755 -7.542 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.813 -4.175 -5.896 1.00 0.00 H new ATOM 258 N MET A 20 -11.569 -2.210 -5.471 1.00 0.00 N ATOM 259 CA MET A 20 -11.190 -1.324 -4.376 1.00 0.00 C ATOM 260 C MET A 20 -10.558 -0.042 -4.907 1.00 0.00 C ATOM 261 O MET A 20 -10.104 0.010 -6.051 1.00 0.00 O ATOM 262 CB MET A 20 -10.216 -2.033 -3.432 1.00 0.00 C ATOM 263 CG MET A 20 -10.896 -2.980 -2.456 1.00 0.00 C ATOM 264 SD MET A 20 -9.839 -3.418 -1.063 1.00 0.00 S ATOM 265 CE MET A 20 -9.763 -1.855 -0.191 1.00 0.00 C ATOM 0 H MET A 20 -10.782 -2.619 -5.975 1.00 0.00 H new ATOM 0 HA MET A 20 -12.093 -1.062 -3.825 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.492 -2.593 -4.024 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.658 -1.284 -2.870 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.809 -2.517 -2.083 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.191 -3.888 -2.982 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.959 -2.020 0.869 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.772 -1.418 -0.313 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.512 -1.175 -0.597 1.00 0.00 H new ATOM 275 N CYS A 21 -10.534 0.991 -4.072 1.00 0.00 N ATOM 276 CA CYS A 21 -9.959 2.274 -4.459 1.00 0.00 C ATOM 277 C CYS A 21 -8.830 2.672 -3.513 1.00 0.00 C ATOM 278 O CYS A 21 -8.886 2.398 -2.314 1.00 0.00 O ATOM 279 CB CYS A 21 -11.038 3.358 -4.469 1.00 0.00 C ATOM 280 SG CYS A 21 -11.681 3.774 -2.831 1.00 0.00 S ATOM 0 H CYS A 21 -10.906 0.965 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.548 2.171 -5.463 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.629 4.259 -4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.864 3.028 -5.099 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.832 3.396 -1.922 1.00 0.00 H new ATOM 286 N PHE A 22 -7.806 3.318 -4.060 1.00 0.00 N ATOM 287 CA PHE A 22 -6.663 3.751 -3.266 1.00 0.00 C ATOM 288 C PHE A 22 -6.206 5.145 -3.685 1.00 0.00 C ATOM 289 O PHE A 22 -6.354 5.537 -4.842 1.00 0.00 O ATOM 290 CB PHE A 22 -5.508 2.758 -3.412 1.00 0.00 C ATOM 291 CG PHE A 22 -5.851 1.368 -2.959 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.439 0.466 -3.831 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.585 0.963 -1.661 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.756 -0.814 -3.417 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.899 -0.316 -1.241 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.486 -1.205 -2.120 1.00 0.00 C ATOM 0 H PHE A 22 -7.745 3.553 -5.051 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.972 3.788 -2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.198 2.725 -4.456 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.655 3.119 -2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.652 0.767 -4.846 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.127 1.655 -0.969 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.214 -1.507 -4.107 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.686 -0.620 -0.227 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.734 -2.204 -1.794 1.00 0.00 H new ATOM 306 N SER A 23 -5.650 5.890 -2.734 1.00 0.00 N ATOM 307 CA SER A 23 -5.176 7.243 -3.003 1.00 0.00 C ATOM 308 C SER A 23 -3.651 7.295 -2.995 1.00 0.00 C ATOM 309 O SER A 23 -3.057 8.330 -2.694 1.00 0.00 O ATOM 310 CB SER A 23 -5.736 8.217 -1.965 1.00 0.00 C ATOM 311 OG SER A 23 -7.149 8.132 -1.896 1.00 0.00 O ATOM 0 H SER A 23 -5.517 5.580 -1.771 1.00 0.00 H new ATOM 0 HA SER A 23 -5.527 7.536 -3.992 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.307 7.998 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.442 9.235 -2.221 1.00 0.00 H new ATOM 0 HG SER A 23 -7.482 8.763 -1.224 1.00 0.00 H new ATOM 317 N GLN A 24 -3.025 6.171 -3.328 1.00 0.00 N ATOM 318 CA GLN A 24 -1.570 6.087 -3.359 1.00 0.00 C ATOM 319 C GLN A 24 -1.105 5.048 -4.373 1.00 0.00 C ATOM 320 O GLN A 24 -1.279 3.847 -4.169 1.00 0.00 O ATOM 321 CB GLN A 24 -1.028 5.740 -1.971 1.00 0.00 C ATOM 322 CG GLN A 24 -1.028 6.916 -1.006 1.00 0.00 C ATOM 323 CD GLN A 24 -0.509 6.542 0.368 1.00 0.00 C ATOM 324 OE1 GLN A 24 -1.215 5.922 1.164 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.732 6.919 0.655 1.00 0.00 N ATOM 0 H GLN A 24 -3.503 5.306 -3.580 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.182 7.060 -3.660 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.626 4.933 -1.548 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.010 5.363 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.414 7.718 -1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.042 7.306 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.282 7.431 -0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.135 6.696 1.565 1.00 0.00 H new ATOM 334 N ALA A 25 -0.515 5.518 -5.467 1.00 0.00 N ATOM 335 CA ALA A 25 -0.024 4.629 -6.512 1.00 0.00 C ATOM 336 C ALA A 25 0.832 3.512 -5.926 1.00 0.00 C ATOM 337 O ALA A 25 0.649 2.340 -6.253 1.00 0.00 O ATOM 338 CB ALA A 25 0.769 5.417 -7.545 1.00 0.00 C ATOM 0 H ALA A 25 -0.366 6.510 -5.652 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.885 4.173 -7.000 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.130 4.741 -8.320 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.128 6.175 -7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.618 5.900 -7.061 1.00 0.00 H new ATOM 344 N SER A 26 1.768 3.883 -5.058 1.00 0.00 N ATOM 345 CA SER A 26 2.656 2.912 -4.429 1.00 0.00 C ATOM 346 C SER A 26 1.859 1.885 -3.631 1.00 0.00 C ATOM 347 O SER A 26 2.122 0.685 -3.704 1.00 0.00 O ATOM 348 CB SER A 26 3.656 3.621 -3.514 1.00 0.00 C ATOM 349 OG SER A 26 4.833 3.972 -4.221 1.00 0.00 O ATOM 0 H SER A 26 1.931 4.849 -4.774 1.00 0.00 H new ATOM 0 HA SER A 26 3.201 2.392 -5.216 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.199 4.517 -3.095 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.911 2.972 -2.676 1.00 0.00 H new ATOM 0 HG SER A 26 5.456 4.425 -3.615 1.00 0.00 H new ATOM 355 N SER A 27 0.882 2.366 -2.868 1.00 0.00 N ATOM 356 CA SER A 27 0.048 1.491 -2.052 1.00 0.00 C ATOM 357 C SER A 27 -0.663 0.456 -2.918 1.00 0.00 C ATOM 358 O SER A 27 -0.730 -0.723 -2.568 1.00 0.00 O ATOM 359 CB SER A 27 -0.979 2.313 -1.272 1.00 0.00 C ATOM 360 OG SER A 27 -1.700 1.500 -0.363 1.00 0.00 O ATOM 0 H SER A 27 0.649 3.357 -2.798 1.00 0.00 H new ATOM 0 HA SER A 27 0.694 0.967 -1.347 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.473 3.111 -0.728 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.671 2.789 -1.966 1.00 0.00 H new ATOM 0 HG SER A 27 -2.349 2.050 0.124 1.00 0.00 H new ATOM 366 N LEU A 28 -1.193 0.905 -4.050 1.00 0.00 N ATOM 367 CA LEU A 28 -1.900 0.019 -4.968 1.00 0.00 C ATOM 368 C LEU A 28 -0.929 -0.921 -5.674 1.00 0.00 C ATOM 369 O LEU A 28 -1.262 -2.070 -5.964 1.00 0.00 O ATOM 370 CB LEU A 28 -2.678 0.837 -6.001 1.00 0.00 C ATOM 371 CG LEU A 28 -3.426 0.036 -7.066 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.847 -0.260 -6.612 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.433 0.786 -8.390 1.00 0.00 C ATOM 0 H LEU A 28 -1.147 1.877 -4.354 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.600 -0.581 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.398 1.462 -5.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.981 1.508 -6.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.908 -0.912 -7.210 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.364 -0.831 -7.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.821 -0.838 -5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.376 0.677 -6.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.970 0.201 -9.137 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.927 1.749 -8.260 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.408 0.946 -8.723 1.00 0.00 H new ATOM 385 N ARG A 29 0.274 -0.425 -5.946 1.00 0.00 N ATOM 386 CA ARG A 29 1.294 -1.222 -6.618 1.00 0.00 C ATOM 387 C ARG A 29 1.648 -2.457 -5.795 1.00 0.00 C ATOM 388 O ARG A 29 1.951 -3.517 -6.345 1.00 0.00 O ATOM 389 CB ARG A 29 2.549 -0.381 -6.861 1.00 0.00 C ATOM 390 CG ARG A 29 2.546 0.344 -8.197 1.00 0.00 C ATOM 391 CD ARG A 29 3.957 0.528 -8.734 1.00 0.00 C ATOM 392 NE ARG A 29 4.370 -0.587 -9.581 1.00 0.00 N ATOM 393 CZ ARG A 29 5.579 -0.691 -10.122 1.00 0.00 C ATOM 394 NH1 ARG A 29 6.489 0.248 -9.905 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.879 -1.737 -10.882 1.00 0.00 N ATOM 0 H ARG A 29 0.566 0.524 -5.712 1.00 0.00 H new ATOM 0 HA ARG A 29 0.892 -1.549 -7.577 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.646 0.352 -6.060 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.425 -1.028 -6.810 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.952 -0.220 -8.917 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.069 1.317 -8.083 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.010 1.455 -9.304 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.652 0.627 -7.900 1.00 0.00 H new ATOM 0 HE ARG A 29 3.693 -1.327 -9.768 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.262 1.053 -9.321 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.416 0.165 -10.322 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.181 -2.462 -11.051 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.807 -1.816 -11.297 1.00 0.00 H new ATOM 409 N LEU A 30 1.609 -2.313 -4.475 1.00 0.00 N ATOM 410 CA LEU A 30 1.926 -3.417 -3.576 1.00 0.00 C ATOM 411 C LEU A 30 0.693 -4.275 -3.311 1.00 0.00 C ATOM 412 O LEU A 30 0.777 -5.503 -3.259 1.00 0.00 O ATOM 413 CB LEU A 30 2.482 -2.882 -2.255 1.00 0.00 C ATOM 414 CG LEU A 30 3.999 -2.701 -2.189 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.438 -1.547 -3.078 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.447 -2.470 -0.753 1.00 0.00 C ATOM 0 H LEU A 30 1.361 -1.443 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 30 2.682 -4.038 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.012 -1.920 -2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.182 -3.561 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 30 4.471 -3.614 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.520 -1.433 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.151 -1.753 -4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.957 -0.627 -2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.529 -2.343 -0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.967 -1.573 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.166 -3.328 -0.142 1.00 0.00 H new ATOM 428 N HIS A 31 -0.452 -3.621 -3.146 1.00 0.00 N ATOM 429 CA HIS A 31 -1.704 -4.325 -2.889 1.00 0.00 C ATOM 430 C HIS A 31 -2.095 -5.192 -4.082 1.00 0.00 C ATOM 431 O HIS A 31 -2.488 -6.346 -3.919 1.00 0.00 O ATOM 432 CB HIS A 31 -2.821 -3.326 -2.582 1.00 0.00 C ATOM 433 CG HIS A 31 -4.180 -3.803 -2.993 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.132 -4.230 -2.092 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.745 -3.916 -4.218 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.224 -4.587 -2.745 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.015 -4.406 -4.037 1.00 0.00 N ATOM 0 H HIS A 31 -0.539 -2.606 -3.186 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.557 -4.973 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.826 -3.117 -1.512 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.606 -2.386 -3.090 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.012 -4.265 -1.080 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.283 -3.667 -5.162 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.133 -4.963 -2.299 1.00 0.00 H new ATOM 445 N GLN A 32 -1.984 -4.626 -5.280 1.00 0.00 N ATOM 446 CA GLN A 32 -2.327 -5.348 -6.500 1.00 0.00 C ATOM 447 C GLN A 32 -1.596 -6.684 -6.565 1.00 0.00 C ATOM 448 O GLN A 32 -1.956 -7.562 -7.348 1.00 0.00 O ATOM 449 CB GLN A 32 -1.985 -4.505 -7.729 1.00 0.00 C ATOM 450 CG GLN A 32 -0.492 -4.373 -7.980 1.00 0.00 C ATOM 451 CD GLN A 32 -0.159 -4.217 -9.451 1.00 0.00 C ATOM 452 OE1 GLN A 32 0.006 -5.203 -10.170 1.00 0.00 O ATOM 453 NE2 GLN A 32 -0.058 -2.974 -9.907 1.00 0.00 N ATOM 0 H GLN A 32 -1.660 -3.671 -5.432 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.400 -5.542 -6.489 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.455 -4.950 -8.606 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.414 -3.510 -7.608 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.110 -3.512 -7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.018 -5.253 -7.587 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.203 -2.186 -9.276 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.164 -2.807 -10.888 1.00 0.00 H new ATOM 462 N ASN A 33 -0.567 -6.831 -5.737 1.00 0.00 N ATOM 463 CA ASN A 33 0.216 -8.061 -5.702 1.00 0.00 C ATOM 464 C ASN A 33 -0.487 -9.130 -4.871 1.00 0.00 C ATOM 465 O ASN A 33 0.117 -10.134 -4.492 1.00 0.00 O ATOM 466 CB ASN A 33 1.609 -7.788 -5.130 1.00 0.00 C ATOM 467 CG ASN A 33 2.397 -6.804 -5.972 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.326 -6.825 -7.201 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.155 -5.935 -5.313 1.00 0.00 N ATOM 0 H ASN A 33 -0.256 -6.114 -5.082 1.00 0.00 H new ATOM 0 HA ASN A 33 0.316 -8.428 -6.724 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.513 -7.399 -4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.160 -8.726 -5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.708 -5.249 -5.826 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.184 -5.954 -4.294 1.00 0.00 H new ATOM 476 N VAL A 34 -1.767 -8.908 -4.591 1.00 0.00 N ATOM 477 CA VAL A 34 -2.553 -9.852 -3.806 1.00 0.00 C ATOM 478 C VAL A 34 -3.394 -10.749 -4.708 1.00 0.00 C ATOM 479 O VAL A 34 -3.855 -11.812 -4.289 1.00 0.00 O ATOM 480 CB VAL A 34 -3.481 -9.123 -2.817 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.684 -8.171 -1.939 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.578 -8.379 -3.564 1.00 0.00 C ATOM 0 H VAL A 34 -2.282 -8.082 -4.896 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.846 -10.464 -3.246 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.951 -9.866 -2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.357 -7.665 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.939 -8.733 -1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.184 -7.432 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.224 -7.870 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.129 -7.646 -4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.168 -9.088 -4.145 1.00 0.00 H new ATOM 492 N HIS A 35 -3.590 -10.315 -5.949 1.00 0.00 N ATOM 493 CA HIS A 35 -4.375 -11.080 -6.911 1.00 0.00 C ATOM 494 C HIS A 35 -3.472 -11.730 -7.955 1.00 0.00 C ATOM 495 O HIS A 35 -3.872 -11.921 -9.104 1.00 0.00 O ATOM 496 CB HIS A 35 -5.401 -10.177 -7.598 1.00 0.00 C ATOM 497 CG HIS A 35 -5.994 -9.145 -6.689 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.957 -9.436 -5.746 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.753 -7.817 -6.580 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.285 -8.332 -5.099 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.568 -7.335 -5.586 1.00 0.00 N ATOM 0 H HIS A 35 -3.216 -9.438 -6.312 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.900 -11.867 -6.370 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.925 -9.676 -8.441 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.202 -10.795 -8.005 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.354 -10.360 -5.575 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.050 -7.244 -7.166 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.015 -8.257 -4.307 1.00 0.00 H new