USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 80:sc= 0.167 USER MOD Set 1.2: A 18 CYS SG : rot -33:sc= -0.026 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.263 K(o=0.052,f=-3.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.351 K(o=0.052,f=-2.5) USER MOD Single : A 11 ASN : amide:sc= -0.757 K(o=-0.76,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -32:sc= 0.992 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.505 10.041 -3.820 1.00 0.00 N ATOM 99 CA ASN A 11 11.845 9.269 -5.009 1.00 0.00 C ATOM 100 C ASN A 11 10.686 9.259 -6.001 1.00 0.00 C ATOM 101 O ASN A 11 9.536 9.526 -5.653 1.00 0.00 O ATOM 102 CB ASN A 11 12.212 7.834 -4.623 1.00 0.00 C ATOM 103 CG ASN A 11 13.712 7.621 -4.551 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.347 7.260 -5.542 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.285 7.844 -3.374 1.00 0.00 N ATOM 0 HA ASN A 11 12.704 9.742 -5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.767 7.595 -3.657 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.784 7.144 -5.350 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.291 7.717 -3.264 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.719 8.142 -2.580 1.00 0.00 H new ATOM 112 N PRO A 12 10.994 8.945 -7.268 1.00 0.00 N ATOM 113 CA PRO A 12 9.992 8.892 -8.337 1.00 0.00 C ATOM 114 C PRO A 12 9.033 7.717 -8.175 1.00 0.00 C ATOM 115 O PRO A 12 7.851 7.818 -8.503 1.00 0.00 O ATOM 116 CB PRO A 12 10.834 8.724 -9.604 1.00 0.00 C ATOM 117 CG PRO A 12 12.096 8.083 -9.139 1.00 0.00 C ATOM 118 CD PRO A 12 12.344 8.615 -7.755 1.00 0.00 C ATOM 0 HA PRO A 12 9.357 9.778 -8.345 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.323 8.103 -10.340 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.030 9.685 -10.079 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.002 6.997 -9.129 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.925 8.325 -9.804 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.830 7.873 -7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.990 9.492 -7.772 1.00 0.00 H new ATOM 126 N PHE A 13 9.550 6.603 -7.667 1.00 0.00 N ATOM 127 CA PHE A 13 8.739 5.409 -7.462 1.00 0.00 C ATOM 128 C PHE A 13 7.725 5.625 -6.342 1.00 0.00 C ATOM 129 O PHE A 13 7.986 5.305 -5.182 1.00 0.00 O ATOM 130 CB PHE A 13 9.632 4.211 -7.132 1.00 0.00 C ATOM 131 CG PHE A 13 10.624 3.887 -8.213 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.261 3.092 -9.288 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.918 4.377 -8.153 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.171 2.793 -10.285 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.832 4.081 -9.146 1.00 0.00 C ATOM 136 CZ PHE A 13 12.459 3.287 -10.213 1.00 0.00 C ATOM 0 H PHE A 13 10.526 6.502 -7.390 1.00 0.00 H new ATOM 0 HA PHE A 13 8.196 5.206 -8.385 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.169 4.413 -6.205 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.004 3.338 -6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.256 2.701 -9.348 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.216 4.997 -7.321 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.875 2.174 -11.119 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.838 4.470 -9.088 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.173 3.053 -10.989 1.00 0.00 H new ATOM 146 N LYS A 14 6.568 6.172 -6.697 1.00 0.00 N ATOM 147 CA LYS A 14 5.513 6.431 -5.725 1.00 0.00 C ATOM 148 C LYS A 14 4.361 5.446 -5.895 1.00 0.00 C ATOM 149 O LYS A 14 4.081 4.989 -7.004 1.00 0.00 O ATOM 150 CB LYS A 14 4.998 7.865 -5.870 1.00 0.00 C ATOM 151 CG LYS A 14 4.726 8.552 -4.543 1.00 0.00 C ATOM 152 CD LYS A 14 3.237 8.746 -4.311 1.00 0.00 C ATOM 153 CE LYS A 14 2.838 10.207 -4.450 1.00 0.00 C ATOM 154 NZ LYS A 14 2.442 10.543 -5.846 1.00 0.00 N ATOM 0 H LYS A 14 6.337 6.445 -7.652 1.00 0.00 H new ATOM 0 HA LYS A 14 5.933 6.301 -4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.729 8.450 -6.429 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.081 7.855 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.147 7.958 -3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.227 9.520 -4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.675 8.144 -5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.973 8.389 -3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.010 10.423 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.671 10.841 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.177 11.547 -5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.241 10.361 -6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.631 9.956 -6.128 1.00 0.00 H new ATOM 168 N CYS A 15 3.695 5.124 -4.791 1.00 0.00 N ATOM 169 CA CYS A 15 2.573 4.194 -4.818 1.00 0.00 C ATOM 170 C CYS A 15 1.295 4.897 -5.270 1.00 0.00 C ATOM 171 O CYS A 15 1.075 6.067 -4.959 1.00 0.00 O ATOM 172 CB CYS A 15 2.365 3.573 -3.436 1.00 0.00 C ATOM 173 SG CYS A 15 1.004 2.363 -3.362 1.00 0.00 S ATOM 0 H CYS A 15 3.913 5.494 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 15 2.805 3.404 -5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.289 3.084 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.169 4.369 -2.717 1.00 0.00 H new ATOM 0 HG CYS A 15 1.411 1.222 -3.834 1.00 0.00 H new ATOM 178 N SER A 16 0.456 4.173 -6.004 1.00 0.00 N ATOM 179 CA SER A 16 -0.798 4.727 -6.501 1.00 0.00 C ATOM 180 C SER A 16 -1.865 4.720 -5.411 1.00 0.00 C ATOM 181 O SER A 16 -2.520 5.732 -5.161 1.00 0.00 O ATOM 182 CB SER A 16 -1.286 3.932 -7.713 1.00 0.00 C ATOM 183 OG SER A 16 -1.884 4.783 -8.675 1.00 0.00 O ATOM 0 H SER A 16 0.622 3.202 -6.268 1.00 0.00 H new ATOM 0 HA SER A 16 -0.617 5.759 -6.801 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.448 3.400 -8.164 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.006 3.179 -7.392 1.00 0.00 H new ATOM 0 HG SER A 16 -2.186 4.250 -9.440 1.00 0.00 H new ATOM 189 N LYS A 17 -2.034 3.572 -4.764 1.00 0.00 N ATOM 190 CA LYS A 17 -3.019 3.431 -3.699 1.00 0.00 C ATOM 191 C LYS A 17 -2.800 4.478 -2.612 1.00 0.00 C ATOM 192 O LYS A 17 -3.614 5.385 -2.436 1.00 0.00 O ATOM 193 CB LYS A 17 -2.948 2.027 -3.093 1.00 0.00 C ATOM 194 CG LYS A 17 -3.172 0.916 -4.103 1.00 0.00 C ATOM 195 CD LYS A 17 -4.554 0.302 -3.959 1.00 0.00 C ATOM 196 CE LYS A 17 -4.806 -0.760 -5.019 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.011 -0.450 -5.838 1.00 0.00 N ATOM 0 H LYS A 17 -1.501 2.725 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.008 3.584 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.972 1.891 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.694 1.944 -2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.051 1.311 -5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.414 0.144 -3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.655 -0.141 -2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.310 1.083 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.935 -0.838 -5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.933 -1.730 -4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.149 -1.197 -6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.847 -0.400 -5.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.880 0.464 -6.317 1.00 0.00 H new ATOM 211 N CYS A 18 -1.694 4.348 -1.886 1.00 0.00 N ATOM 212 CA CYS A 18 -1.366 5.283 -0.817 1.00 0.00 C ATOM 213 C CYS A 18 -0.244 6.224 -1.243 1.00 0.00 C ATOM 214 O CYS A 18 0.138 6.262 -2.413 1.00 0.00 O ATOM 215 CB CYS A 18 -0.958 4.523 0.446 1.00 0.00 C ATOM 216 SG CYS A 18 0.595 3.585 0.280 1.00 0.00 S ATOM 0 H CYS A 18 -1.010 3.603 -2.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.254 5.878 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.855 5.233 1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.758 3.835 0.718 1.00 0.00 H new ATOM 0 HG CYS A 18 0.715 3.158 -0.942 1.00 0.00 H new ATOM 221 N ASP A 19 0.281 6.982 -0.286 1.00 0.00 N ATOM 222 CA ASP A 19 1.361 7.922 -0.561 1.00 0.00 C ATOM 223 C ASP A 19 2.699 7.369 -0.081 1.00 0.00 C ATOM 224 O ASP A 19 3.347 7.951 0.788 1.00 0.00 O ATOM 225 CB ASP A 19 1.079 9.266 0.113 1.00 0.00 C ATOM 226 CG ASP A 19 1.787 10.418 -0.573 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.982 10.268 -0.900 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.145 11.469 -0.782 1.00 0.00 O ATOM 0 H ASP A 19 -0.024 6.964 0.687 1.00 0.00 H new ATOM 0 HA ASP A 19 1.416 8.069 -1.640 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.005 9.451 0.112 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.393 9.219 1.156 1.00 0.00 H new ATOM 233 N ARG A 20 3.105 6.240 -0.653 1.00 0.00 N ATOM 234 CA ARG A 20 4.365 5.606 -0.282 1.00 0.00 C ATOM 235 C ARG A 20 5.396 5.751 -1.398 1.00 0.00 C ATOM 236 O ARG A 20 5.045 5.979 -2.556 1.00 0.00 O ATOM 237 CB ARG A 20 4.142 4.126 0.033 1.00 0.00 C ATOM 238 CG ARG A 20 3.927 3.843 1.511 1.00 0.00 C ATOM 239 CD ARG A 20 5.097 3.075 2.107 1.00 0.00 C ATOM 240 NE ARG A 20 4.663 2.116 3.118 1.00 0.00 N ATOM 241 CZ ARG A 20 5.492 1.300 3.761 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.791 1.328 3.498 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.021 0.454 4.669 1.00 0.00 N ATOM 0 H ARG A 20 2.580 5.746 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 20 4.747 6.106 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.276 3.771 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.003 3.555 -0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.796 4.783 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.009 3.270 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.628 2.550 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.802 3.777 2.552 1.00 0.00 H new ATOM 0 HE ARG A 20 3.669 2.069 3.343 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.156 1.977 2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.425 0.701 3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.022 0.430 4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.658 -0.172 5.162 1.00 0.00 H new ATOM 257 N VAL A 21 6.669 5.617 -1.041 1.00 0.00 N ATOM 258 CA VAL A 21 7.751 5.732 -2.012 1.00 0.00 C ATOM 259 C VAL A 21 8.816 4.667 -1.776 1.00 0.00 C ATOM 260 O VAL A 21 8.972 4.166 -0.663 1.00 0.00 O ATOM 261 CB VAL A 21 8.410 7.123 -1.956 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.248 7.368 -3.201 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.354 8.206 -1.792 1.00 0.00 C ATOM 0 H VAL A 21 6.977 5.429 -0.087 1.00 0.00 H new ATOM 0 HA VAL A 21 7.309 5.587 -2.998 1.00 0.00 H new ATOM 0 HB VAL A 21 9.071 7.158 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.705 8.356 -3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.028 6.610 -3.269 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.612 7.314 -4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.837 9.182 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.666 8.174 -2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.802 8.039 -0.867 1.00 0.00 H new ATOM 273 N PHE A 22 9.548 4.326 -2.832 1.00 0.00 N ATOM 274 CA PHE A 22 10.599 3.320 -2.741 1.00 0.00 C ATOM 275 C PHE A 22 11.793 3.700 -3.613 1.00 0.00 C ATOM 276 O PHE A 22 11.687 4.554 -4.494 1.00 0.00 O ATOM 277 CB PHE A 22 10.061 1.951 -3.161 1.00 0.00 C ATOM 278 CG PHE A 22 8.884 1.494 -2.348 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.600 1.899 -2.676 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.061 0.661 -1.255 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.514 1.480 -1.930 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.978 0.239 -0.506 1.00 0.00 C ATOM 283 CZ PHE A 22 6.704 0.650 -0.843 1.00 0.00 C ATOM 0 H PHE A 22 9.432 4.732 -3.761 1.00 0.00 H new ATOM 0 HA PHE A 22 10.931 3.270 -1.704 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.774 1.989 -4.212 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.859 1.214 -3.076 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.446 2.550 -3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.056 0.338 -0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.518 1.802 -2.197 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.129 -0.412 0.342 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.857 0.323 -0.258 1.00 0.00 H new ATOM 293 N THR A 23 12.930 3.059 -3.361 1.00 0.00 N ATOM 294 CA THR A 23 14.144 3.329 -4.120 1.00 0.00 C ATOM 295 C THR A 23 14.299 2.349 -5.277 1.00 0.00 C ATOM 296 O THR A 23 15.403 2.134 -5.776 1.00 0.00 O ATOM 297 CB THR A 23 15.395 3.252 -3.225 1.00 0.00 C ATOM 298 OG1 THR A 23 16.559 3.615 -3.977 1.00 0.00 O ATOM 299 CG2 THR A 23 15.569 1.851 -2.658 1.00 0.00 C ATOM 0 H THR A 23 13.035 2.349 -2.636 1.00 0.00 H new ATOM 0 HA THR A 23 14.051 4.341 -4.515 1.00 0.00 H new ATOM 0 HB THR A 23 15.266 3.949 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.575 3.113 -4.818 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.459 1.821 -2.029 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.695 1.588 -2.062 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.678 1.139 -3.476 1.00 0.00 H new ATOM 307 N GLN A 24 13.186 1.758 -5.698 1.00 0.00 N ATOM 308 CA GLN A 24 13.199 0.799 -6.797 1.00 0.00 C ATOM 309 C GLN A 24 11.780 0.465 -7.246 1.00 0.00 C ATOM 310 O GLN A 24 10.811 0.772 -6.552 1.00 0.00 O ATOM 311 CB GLN A 24 13.929 -0.478 -6.379 1.00 0.00 C ATOM 312 CG GLN A 24 15.366 -0.547 -6.871 1.00 0.00 C ATOM 313 CD GLN A 24 15.699 -1.880 -7.513 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.552 -2.053 -8.724 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.151 -2.830 -6.704 1.00 0.00 N ATOM 0 H GLN A 24 12.264 1.926 -5.295 1.00 0.00 H new ATOM 0 HA GLN A 24 13.728 1.253 -7.635 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.922 -0.551 -5.291 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.382 -1.340 -6.760 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.538 0.252 -7.592 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.042 -0.372 -6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 24 16.257 -2.643 -5.707 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.392 -3.747 -7.079 1.00 0.00 H new ATOM 324 N ARG A 25 11.666 -0.165 -8.411 1.00 0.00 N ATOM 325 CA ARG A 25 10.366 -0.539 -8.952 1.00 0.00 C ATOM 326 C ARG A 25 9.896 -1.869 -8.369 1.00 0.00 C ATOM 327 O ARG A 25 8.697 -2.107 -8.229 1.00 0.00 O ATOM 328 CB ARG A 25 10.433 -0.635 -10.478 1.00 0.00 C ATOM 329 CG ARG A 25 9.070 -0.608 -11.150 1.00 0.00 C ATOM 330 CD ARG A 25 8.433 0.770 -11.062 1.00 0.00 C ATOM 331 NE ARG A 25 7.099 0.795 -11.656 1.00 0.00 N ATOM 332 CZ ARG A 25 6.877 0.873 -12.964 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.897 0.934 -13.809 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.634 0.891 -13.427 1.00 0.00 N ATOM 0 H ARG A 25 12.458 -0.427 -8.998 1.00 0.00 H new ATOM 0 HA ARG A 25 9.649 0.234 -8.674 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.033 0.191 -10.860 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.946 -1.556 -10.754 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.173 -0.896 -12.196 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.417 -1.343 -10.680 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.370 1.074 -10.017 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.069 1.496 -11.568 1.00 0.00 H new ATOM 0 HE ARG A 25 6.293 0.750 -11.032 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.854 0.921 -13.455 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.725 0.994 -14.813 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.848 0.845 -12.779 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.465 0.951 -14.431 1.00 0.00 H new ATOM 348 N ASN A 26 10.849 -2.730 -8.031 1.00 0.00 N ATOM 349 CA ASN A 26 10.533 -4.036 -7.463 1.00 0.00 C ATOM 350 C ASN A 26 9.881 -3.890 -6.092 1.00 0.00 C ATOM 351 O ASN A 26 8.823 -4.463 -5.832 1.00 0.00 O ATOM 352 CB ASN A 26 11.800 -4.887 -7.350 1.00 0.00 C ATOM 353 CG ASN A 26 12.207 -5.497 -8.677 1.00 0.00 C ATOM 354 OD1 ASN A 26 13.070 -4.968 -9.378 1.00 0.00 O ATOM 355 ND2 ASN A 26 11.585 -6.617 -9.029 1.00 0.00 N ATOM 0 H ASN A 26 11.847 -2.548 -8.140 1.00 0.00 H new ATOM 0 HA ASN A 26 9.828 -4.533 -8.130 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.616 -4.271 -6.971 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.637 -5.682 -6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.817 -7.073 -9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.876 -7.021 -8.417 1.00 0.00 H new ATOM 362 N TYR A 27 10.520 -3.120 -5.218 1.00 0.00 N ATOM 363 CA TYR A 27 10.004 -2.899 -3.873 1.00 0.00 C ATOM 364 C TYR A 27 8.632 -2.232 -3.918 1.00 0.00 C ATOM 365 O TYR A 27 7.826 -2.380 -2.998 1.00 0.00 O ATOM 366 CB TYR A 27 10.976 -2.038 -3.065 1.00 0.00 C ATOM 367 CG TYR A 27 12.326 -2.685 -2.853 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.427 -4.009 -2.446 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.500 -1.972 -3.060 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.658 -4.605 -2.250 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.736 -2.559 -2.868 1.00 0.00 C ATOM 372 CZ TYR A 27 14.810 -3.876 -2.463 1.00 0.00 C ATOM 373 OH TYR A 27 16.038 -4.464 -2.269 1.00 0.00 O ATOM 0 H TYR A 27 11.397 -2.638 -5.418 1.00 0.00 H new ATOM 0 HA TYR A 27 9.900 -3.870 -3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.115 -1.085 -3.576 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.532 -1.817 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.527 -4.583 -2.280 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.446 -0.941 -3.377 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.718 -5.635 -1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.639 -1.990 -3.034 1.00 0.00 H new ATOM 0 HH TYR A 27 16.746 -3.815 -2.463 1.00 0.00 H new ATOM 383 N LEU A 28 8.374 -1.498 -4.994 1.00 0.00 N ATOM 384 CA LEU A 28 7.100 -0.807 -5.162 1.00 0.00 C ATOM 385 C LEU A 28 6.006 -1.780 -5.591 1.00 0.00 C ATOM 386 O LEU A 28 4.876 -1.711 -5.109 1.00 0.00 O ATOM 387 CB LEU A 28 7.237 0.313 -6.194 1.00 0.00 C ATOM 388 CG LEU A 28 5.932 0.966 -6.652 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.110 1.413 -5.454 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.220 2.143 -7.573 1.00 0.00 C ATOM 0 H LEU A 28 9.030 -1.366 -5.764 1.00 0.00 H new ATOM 0 HA LEU A 28 6.819 -0.374 -4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.881 1.087 -5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.747 -0.088 -7.070 1.00 0.00 H new ATOM 0 HG LEU A 28 5.354 0.228 -7.208 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.185 1.875 -5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.874 0.549 -4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.681 2.135 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.280 2.596 -7.889 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.819 2.883 -7.042 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.768 1.794 -8.449 1.00 0.00 H new ATOM 402 N VAL A 29 6.351 -2.687 -6.499 1.00 0.00 N ATOM 403 CA VAL A 29 5.400 -3.676 -6.992 1.00 0.00 C ATOM 404 C VAL A 29 4.889 -4.559 -5.858 1.00 0.00 C ATOM 405 O VAL A 29 3.682 -4.685 -5.653 1.00 0.00 O ATOM 406 CB VAL A 29 6.029 -4.568 -8.078 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.035 -5.618 -8.549 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.515 -3.722 -9.245 1.00 0.00 C ATOM 0 H VAL A 29 7.283 -2.757 -6.908 1.00 0.00 H new ATOM 0 HA VAL A 29 4.565 -3.124 -7.425 1.00 0.00 H new ATOM 0 HB VAL A 29 6.888 -5.083 -7.648 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.498 -6.239 -9.316 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.739 -6.243 -7.706 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.155 -5.126 -8.962 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.957 -4.368 -10.004 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.674 -3.179 -9.676 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.263 -3.012 -8.893 1.00 0.00 H new ATOM 418 N GLN A 30 5.816 -5.167 -5.126 1.00 0.00 N ATOM 419 CA GLN A 30 5.459 -6.038 -4.012 1.00 0.00 C ATOM 420 C GLN A 30 4.534 -5.321 -3.035 1.00 0.00 C ATOM 421 O GLN A 30 3.726 -5.952 -2.352 1.00 0.00 O ATOM 422 CB GLN A 30 6.718 -6.515 -3.286 1.00 0.00 C ATOM 423 CG GLN A 30 7.599 -7.424 -4.127 1.00 0.00 C ATOM 424 CD GLN A 30 7.518 -8.876 -3.698 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.950 -9.236 -2.603 1.00 0.00 O ATOM 426 NE2 GLN A 30 6.961 -9.719 -4.560 1.00 0.00 N ATOM 0 H GLN A 30 6.819 -5.073 -5.284 1.00 0.00 H new ATOM 0 HA GLN A 30 4.931 -6.903 -4.414 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.299 -5.647 -2.975 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.426 -7.044 -2.379 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.305 -7.341 -5.173 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.633 -7.086 -4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.616 -9.377 -5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.878 -10.708 -4.325 1.00 0.00 H new ATOM 435 N HIS A 31 4.657 -3.999 -2.972 1.00 0.00 N ATOM 436 CA HIS A 31 3.832 -3.196 -2.077 1.00 0.00 C ATOM 437 C HIS A 31 2.481 -2.886 -2.716 1.00 0.00 C ATOM 438 O HIS A 31 1.481 -2.711 -2.020 1.00 0.00 O ATOM 439 CB HIS A 31 4.549 -1.894 -1.718 1.00 0.00 C ATOM 440 CG HIS A 31 3.688 -0.921 -0.975 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.574 -0.913 0.399 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.897 0.082 -1.422 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.749 0.052 0.765 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.324 0.671 -0.322 1.00 0.00 N ATOM 0 H HIS A 31 5.320 -3.461 -3.530 1.00 0.00 H new ATOM 0 HA HIS A 31 3.661 -3.771 -1.167 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.425 -2.127 -1.113 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.909 -1.423 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.745 0.366 -2.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.470 0.294 1.780 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.676 1.458 -0.341 1.00 0.00 H new ATOM 452 N GLU A 32 2.461 -2.820 -4.044 1.00 0.00 N ATOM 453 CA GLU A 32 1.233 -2.529 -4.774 1.00 0.00 C ATOM 454 C GLU A 32 0.315 -3.749 -4.803 1.00 0.00 C ATOM 455 O GLU A 32 -0.905 -3.618 -4.892 1.00 0.00 O ATOM 456 CB GLU A 32 1.556 -2.088 -6.203 1.00 0.00 C ATOM 457 CG GLU A 32 2.339 -0.787 -6.276 1.00 0.00 C ATOM 458 CD GLU A 32 1.683 0.239 -7.179 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.693 0.865 -6.743 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.158 0.417 -8.320 1.00 0.00 O ATOM 0 H GLU A 32 3.280 -2.964 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 32 0.717 -1.719 -4.258 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.127 -2.874 -6.697 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.625 -1.974 -6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.440 -0.371 -5.273 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.346 -0.993 -6.638 1.00 0.00 H new ATOM 467 N ARG A 33 0.913 -4.933 -4.727 1.00 0.00 N ATOM 468 CA ARG A 33 0.151 -6.176 -4.745 1.00 0.00 C ATOM 469 C ARG A 33 -0.463 -6.458 -3.377 1.00 0.00 C ATOM 470 O ARG A 33 -1.524 -7.076 -3.275 1.00 0.00 O ATOM 471 CB ARG A 33 1.047 -7.343 -5.164 1.00 0.00 C ATOM 472 CG ARG A 33 2.223 -7.573 -4.229 1.00 0.00 C ATOM 473 CD ARG A 33 2.912 -8.898 -4.516 1.00 0.00 C ATOM 474 NE ARG A 33 2.343 -9.991 -3.731 1.00 0.00 N ATOM 475 CZ ARG A 33 2.504 -10.113 -2.418 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.211 -9.215 -1.746 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.956 -11.136 -1.774 1.00 0.00 N ATOM 0 H ARG A 33 1.923 -5.058 -4.652 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.655 -6.067 -5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.447 -8.252 -5.211 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.424 -7.158 -6.170 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.939 -6.758 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.876 -7.558 -3.196 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.824 -9.130 -5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.976 -8.809 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 33 1.792 -10.699 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.633 -8.427 -2.237 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.332 -9.312 -0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.411 -11.829 -2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.080 -11.229 -0.766 1.00 0.00 H new ATOM 491 N THR A 34 0.210 -6.000 -2.326 1.00 0.00 N ATOM 492 CA THR A 34 -0.267 -6.204 -0.964 1.00 0.00 C ATOM 493 C THR A 34 -1.543 -5.412 -0.705 1.00 0.00 C ATOM 494 O THR A 34 -2.343 -5.770 0.161 1.00 0.00 O ATOM 495 CB THR A 34 0.797 -5.795 0.071 1.00 0.00 C ATOM 496 OG1 THR A 34 1.124 -4.409 -0.083 1.00 0.00 O ATOM 497 CG2 THR A 34 2.054 -6.637 -0.082 1.00 0.00 C ATOM 0 H THR A 34 1.088 -5.485 -2.392 1.00 0.00 H new ATOM 0 HA THR A 34 -0.475 -7.269 -0.858 1.00 0.00 H new ATOM 0 HB THR A 34 0.386 -5.963 1.066 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.046 -4.157 -1.027 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.791 -6.329 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.808 -7.689 0.066 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.466 -6.498 -1.082 1.00 0.00 H new ATOM 505 N HIS A 35 -1.730 -4.335 -1.461 1.00 0.00 N ATOM 506 CA HIS A 35 -2.911 -3.492 -1.313 1.00 0.00 C ATOM 507 C HIS A 35 -4.176 -4.260 -1.685 1.00 0.00 C ATOM 508 O HIS A 35 -4.575 -4.292 -2.849 1.00 0.00 O ATOM 509 CB HIS A 35 -2.785 -2.243 -2.184 1.00 0.00 C ATOM 510 CG HIS A 35 -2.111 -1.097 -1.494 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.678 -0.416 -0.437 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.909 -0.514 -1.713 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.855 0.537 -0.038 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.774 0.499 -0.796 1.00 0.00 N ATOM 0 H HIS A 35 -1.079 -4.025 -2.182 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.983 -3.191 -0.268 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.226 -2.494 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.779 -1.930 -2.503 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.590 -0.617 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.190 -0.794 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.035 1.230 0.771 1.00 0.00 H new