USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 110:sc= -1.03 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -44:sc= -1.37 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4.01 K(o=-7.9,f=-14!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.47! C(o=-7.9!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0992 X(o=-0.099,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.77! C(o=-1.8!,f=-2.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.838 -7.352 -1.756 1.00 0.00 N ATOM 106 CA LYS A 11 -8.361 -6.072 -2.219 1.00 0.00 C ATOM 107 C LYS A 11 -7.950 -5.808 -3.664 1.00 0.00 C ATOM 108 O LYS A 11 -6.908 -6.266 -4.132 1.00 0.00 O ATOM 109 CB LYS A 11 -7.862 -4.938 -1.321 1.00 0.00 C ATOM 110 CG LYS A 11 -8.231 -5.114 0.142 1.00 0.00 C ATOM 111 CD LYS A 11 -9.646 -5.644 0.300 1.00 0.00 C ATOM 112 CE LYS A 11 -10.670 -4.684 -0.287 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.030 -4.914 0.272 1.00 0.00 N ATOM 0 HA LYS A 11 -9.449 -6.113 -2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.778 -4.867 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.273 -3.994 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.529 -5.801 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.139 -4.159 0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.730 -6.613 -0.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.860 -5.804 1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.363 -3.658 -0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.698 -4.801 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.699 -4.240 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.334 -5.885 0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.009 -4.777 1.303 1.00 0.00 H new ATOM 127 N PRO A 12 -8.787 -5.051 -4.389 1.00 0.00 N ATOM 128 CA PRO A 12 -8.531 -4.707 -5.791 1.00 0.00 C ATOM 129 C PRO A 12 -7.364 -3.738 -5.946 1.00 0.00 C ATOM 130 O PRO A 12 -6.753 -3.651 -7.012 1.00 0.00 O ATOM 131 CB PRO A 12 -9.837 -4.047 -6.239 1.00 0.00 C ATOM 132 CG PRO A 12 -10.441 -3.513 -4.986 1.00 0.00 C ATOM 133 CD PRO A 12 -10.048 -4.471 -3.896 1.00 0.00 C ATOM 0 HA PRO A 12 -8.255 -5.581 -6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.651 -3.251 -6.960 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.499 -4.766 -6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.075 -2.509 -4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.525 -3.445 -5.074 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.910 -3.960 -2.943 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.808 -5.236 -3.740 1.00 0.00 H new ATOM 141 N PHE A 13 -7.058 -3.012 -4.877 1.00 0.00 N ATOM 142 CA PHE A 13 -5.963 -2.048 -4.895 1.00 0.00 C ATOM 143 C PHE A 13 -4.751 -2.588 -4.142 1.00 0.00 C ATOM 144 O PHE A 13 -4.891 -3.281 -3.134 1.00 0.00 O ATOM 145 CB PHE A 13 -6.412 -0.722 -4.277 1.00 0.00 C ATOM 146 CG PHE A 13 -7.714 -0.215 -4.827 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.737 0.600 -5.948 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.915 -0.552 -4.224 1.00 0.00 C ATOM 149 CE1 PHE A 13 -8.934 1.068 -6.457 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.115 -0.087 -4.729 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.124 0.725 -5.847 1.00 0.00 C ATOM 0 H PHE A 13 -7.552 -3.072 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.678 -1.879 -5.933 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.506 -0.847 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.639 0.028 -4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.809 0.872 -6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.914 -1.185 -3.349 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.938 1.702 -7.332 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.044 -0.358 -4.250 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.060 1.091 -6.243 1.00 0.00 H new ATOM 161 N ARG A 14 -3.561 -2.266 -4.639 1.00 0.00 N ATOM 162 CA ARG A 14 -2.324 -2.719 -4.015 1.00 0.00 C ATOM 163 C ARG A 14 -1.178 -1.757 -4.317 1.00 0.00 C ATOM 164 O ARG A 14 -1.018 -1.301 -5.449 1.00 0.00 O ATOM 165 CB ARG A 14 -1.967 -4.124 -4.504 1.00 0.00 C ATOM 166 CG ARG A 14 -0.973 -4.846 -3.608 1.00 0.00 C ATOM 167 CD ARG A 14 -0.487 -6.139 -4.245 1.00 0.00 C ATOM 168 NE ARG A 14 -1.588 -6.928 -4.792 1.00 0.00 N ATOM 169 CZ ARG A 14 -2.038 -6.797 -6.035 1.00 0.00 C ATOM 170 NH1 ARG A 14 -1.485 -5.915 -6.855 1.00 0.00 N ATOM 171 NH2 ARG A 14 -3.044 -7.551 -6.460 1.00 0.00 N ATOM 0 H ARG A 14 -3.428 -1.693 -5.472 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.479 -2.745 -2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.878 -4.718 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.553 -4.055 -5.510 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.122 -4.195 -3.408 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.439 -5.065 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.222 -5.907 -5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.048 -6.730 -3.502 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.035 -7.617 -4.187 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.711 -5.334 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.833 -5.817 -7.809 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.472 -8.231 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.389 -7.450 -7.414 1.00 0.00 H new ATOM 185 N CYS A 15 -0.384 -1.453 -3.296 1.00 0.00 N ATOM 186 CA CYS A 15 0.746 -0.545 -3.450 1.00 0.00 C ATOM 187 C CYS A 15 1.988 -1.297 -3.920 1.00 0.00 C ATOM 188 O CYS A 15 2.482 -2.191 -3.232 1.00 0.00 O ATOM 189 CB CYS A 15 1.038 0.169 -2.129 1.00 0.00 C ATOM 190 SG CYS A 15 2.462 1.303 -2.195 1.00 0.00 S ATOM 0 H CYS A 15 -0.502 -1.822 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 15 0.484 0.196 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.153 0.731 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.218 -0.579 -1.356 1.00 0.00 H new ATOM 0 HG CYS A 15 2.043 2.531 -2.119 1.00 0.00 H new ATOM 195 N ASP A 16 2.487 -0.928 -5.094 1.00 0.00 N ATOM 196 CA ASP A 16 3.672 -1.566 -5.656 1.00 0.00 C ATOM 197 C ASP A 16 4.944 -0.919 -5.118 1.00 0.00 C ATOM 198 O ASP A 16 5.897 -0.684 -5.862 1.00 0.00 O ATOM 199 CB ASP A 16 3.648 -1.481 -7.183 1.00 0.00 C ATOM 200 CG ASP A 16 4.523 -2.533 -7.836 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.768 -3.578 -7.199 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.963 -2.310 -8.983 1.00 0.00 O ATOM 0 H ASP A 16 2.090 -0.190 -5.675 1.00 0.00 H new ATOM 0 HA ASP A 16 3.665 -2.615 -5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.623 -1.597 -7.534 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.982 -0.491 -7.494 1.00 0.00 H new ATOM 207 N THR A 17 4.952 -0.631 -3.820 1.00 0.00 N ATOM 208 CA THR A 17 6.106 -0.009 -3.183 1.00 0.00 C ATOM 209 C THR A 17 6.439 -0.692 -1.861 1.00 0.00 C ATOM 210 O THR A 17 7.559 -1.161 -1.658 1.00 0.00 O ATOM 211 CB THR A 17 5.865 1.491 -2.926 1.00 0.00 C ATOM 212 OG1 THR A 17 5.473 2.139 -4.141 1.00 0.00 O ATOM 213 CG2 THR A 17 7.118 2.153 -2.373 1.00 0.00 C ATOM 0 H THR A 17 4.172 -0.819 -3.190 1.00 0.00 H new ATOM 0 HA THR A 17 6.945 -0.123 -3.869 1.00 0.00 H new ATOM 0 HB THR A 17 5.067 1.588 -2.190 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.320 3.092 -3.969 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.924 3.211 -2.199 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.397 1.676 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.932 2.046 -3.090 1.00 0.00 H new ATOM 221 N CYS A 18 5.459 -0.746 -0.965 1.00 0.00 N ATOM 222 CA CYS A 18 5.647 -1.372 0.338 1.00 0.00 C ATOM 223 C CYS A 18 4.786 -2.624 0.469 1.00 0.00 C ATOM 224 O CYS A 18 4.543 -3.111 1.573 1.00 0.00 O ATOM 225 CB CYS A 18 5.305 -0.385 1.456 1.00 0.00 C ATOM 226 SG CYS A 18 3.615 0.288 1.361 1.00 0.00 S ATOM 0 H CYS A 18 4.526 -0.363 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 18 6.694 -1.662 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.433 -0.883 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.016 0.441 1.427 1.00 0.00 H new ATOM 0 HG CYS A 18 3.346 0.613 0.131 1.00 0.00 H new ATOM 231 N ASP A 19 4.326 -3.141 -0.666 1.00 0.00 N ATOM 232 CA ASP A 19 3.493 -4.338 -0.679 1.00 0.00 C ATOM 233 C ASP A 19 2.268 -4.156 0.212 1.00 0.00 C ATOM 234 O ASP A 19 1.976 -4.997 1.063 1.00 0.00 O ATOM 235 CB ASP A 19 4.300 -5.552 -0.217 1.00 0.00 C ATOM 236 CG ASP A 19 5.067 -6.203 -1.351 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.420 -6.688 -2.304 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.313 -6.228 -1.287 1.00 0.00 O ATOM 0 H ASP A 19 4.516 -2.750 -1.589 1.00 0.00 H new ATOM 0 HA ASP A 19 3.155 -4.505 -1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.999 -5.245 0.561 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.627 -6.284 0.229 1.00 0.00 H new ATOM 243 N LYS A 20 1.555 -3.053 0.011 1.00 0.00 N ATOM 244 CA LYS A 20 0.361 -2.760 0.795 1.00 0.00 C ATOM 245 C LYS A 20 -0.898 -2.910 -0.053 1.00 0.00 C ATOM 246 O LYS A 20 -0.822 -3.196 -1.248 1.00 0.00 O ATOM 247 CB LYS A 20 0.437 -1.343 1.368 1.00 0.00 C ATOM 248 CG LYS A 20 1.036 -1.283 2.763 1.00 0.00 C ATOM 249 CD LYS A 20 0.677 0.014 3.468 1.00 0.00 C ATOM 250 CE LYS A 20 0.668 -0.157 4.979 1.00 0.00 C ATOM 251 NZ LYS A 20 0.908 1.132 5.685 1.00 0.00 N ATOM 0 H LYS A 20 1.783 -2.347 -0.689 1.00 0.00 H new ATOM 0 HA LYS A 20 0.312 -3.475 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.032 -0.721 0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.566 -0.916 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.678 -2.129 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.120 -1.375 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.392 0.789 3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.304 0.352 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.291 -0.569 5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.434 -0.877 5.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.894 0.973 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.835 1.513 5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.163 1.811 5.430 1.00 0.00 H new ATOM 265 N SER A 21 -2.054 -2.713 0.571 1.00 0.00 N ATOM 266 CA SER A 21 -3.329 -2.829 -0.127 1.00 0.00 C ATOM 267 C SER A 21 -4.408 -2.006 0.572 1.00 0.00 C ATOM 268 O SER A 21 -4.417 -1.887 1.798 1.00 0.00 O ATOM 269 CB SER A 21 -3.761 -4.294 -0.205 1.00 0.00 C ATOM 270 OG SER A 21 -3.589 -4.944 1.042 1.00 0.00 O ATOM 0 H SER A 21 -2.134 -2.472 1.559 1.00 0.00 H new ATOM 0 HA SER A 21 -3.198 -2.442 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.806 -4.352 -0.508 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.179 -4.808 -0.970 1.00 0.00 H new ATOM 0 HG SER A 21 -3.874 -5.879 0.966 1.00 0.00 H new ATOM 276 N PHE A 22 -5.315 -1.439 -0.216 1.00 0.00 N ATOM 277 CA PHE A 22 -6.397 -0.626 0.325 1.00 0.00 C ATOM 278 C PHE A 22 -7.743 -1.062 -0.247 1.00 0.00 C ATOM 279 O PHE A 22 -7.804 -1.879 -1.166 1.00 0.00 O ATOM 280 CB PHE A 22 -6.156 0.853 0.018 1.00 0.00 C ATOM 281 CG PHE A 22 -4.864 1.378 0.577 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.648 0.912 0.103 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.866 2.337 1.577 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.459 1.393 0.616 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.679 2.822 2.094 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.474 2.350 1.612 1.00 0.00 C ATOM 0 H PHE A 22 -5.322 -1.528 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.417 -0.767 1.406 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.160 0.997 -1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.982 1.439 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.630 0.164 -0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.806 2.710 1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.518 1.021 0.238 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.694 3.569 2.874 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.545 2.728 2.013 1.00 0.00 H new ATOM 296 N ARG A 23 -8.820 -0.512 0.304 1.00 0.00 N ATOM 297 CA ARG A 23 -10.165 -0.844 -0.149 1.00 0.00 C ATOM 298 C ARG A 23 -10.697 0.221 -1.103 1.00 0.00 C ATOM 299 O ARG A 23 -11.369 -0.092 -2.085 1.00 0.00 O ATOM 300 CB ARG A 23 -11.108 -0.989 1.048 1.00 0.00 C ATOM 301 CG ARG A 23 -10.570 -1.899 2.140 1.00 0.00 C ATOM 302 CD ARG A 23 -11.680 -2.379 3.062 1.00 0.00 C ATOM 303 NE ARG A 23 -11.891 -1.469 4.184 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.819 -1.655 5.117 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.616 -2.713 5.062 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.949 -0.782 6.108 1.00 0.00 N ATOM 0 H ARG A 23 -8.787 0.166 1.065 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.117 -1.793 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.300 -0.003 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.065 -1.379 0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.074 -2.758 1.688 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.818 -1.366 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.606 -2.476 2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.433 -3.371 3.441 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.294 -0.645 4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.518 -3.387 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.327 -2.853 5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.337 0.032 6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.661 -0.925 6.824 1.00 0.00 H new ATOM 320 N GLN A 24 -10.391 1.480 -0.805 1.00 0.00 N ATOM 321 CA GLN A 24 -10.839 2.591 -1.636 1.00 0.00 C ATOM 322 C GLN A 24 -9.697 3.125 -2.494 1.00 0.00 C ATOM 323 O GLN A 24 -8.599 3.375 -1.996 1.00 0.00 O ATOM 324 CB GLN A 24 -11.405 3.713 -0.763 1.00 0.00 C ATOM 325 CG GLN A 24 -12.372 3.224 0.303 1.00 0.00 C ATOM 326 CD GLN A 24 -13.804 3.162 -0.192 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.408 2.090 -0.244 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.355 4.313 -0.558 1.00 0.00 N ATOM 0 H GLN A 24 -9.835 1.756 0.005 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.624 2.223 -2.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.581 4.238 -0.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.914 4.436 -1.400 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.065 2.234 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.319 3.886 1.168 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.817 5.178 -0.498 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.316 4.333 -0.899 1.00 0.00 H new ATOM 337 N ARG A 25 -9.963 3.298 -3.784 1.00 0.00 N ATOM 338 CA ARG A 25 -8.956 3.801 -4.711 1.00 0.00 C ATOM 339 C ARG A 25 -8.355 5.108 -4.204 1.00 0.00 C ATOM 340 O ARG A 25 -7.172 5.381 -4.410 1.00 0.00 O ATOM 341 CB ARG A 25 -9.569 4.013 -6.097 1.00 0.00 C ATOM 342 CG ARG A 25 -8.540 4.277 -7.184 1.00 0.00 C ATOM 343 CD ARG A 25 -9.203 4.557 -8.523 1.00 0.00 C ATOM 344 NE ARG A 25 -9.810 5.885 -8.566 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.049 6.140 -8.163 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.810 5.164 -7.690 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.530 7.375 -8.234 1.00 0.00 N ATOM 0 H ARG A 25 -10.867 3.097 -4.211 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.161 3.059 -4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.151 3.132 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.263 4.853 -6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.919 5.126 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.879 3.416 -7.277 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.463 4.471 -9.319 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.967 3.803 -8.714 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.251 6.659 -8.925 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.444 4.213 -7.635 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.761 5.363 -7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.948 8.129 -8.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.482 7.570 -7.924 1.00 0.00 H new ATOM 361 N SER A 26 -9.178 5.914 -3.539 1.00 0.00 N ATOM 362 CA SER A 26 -8.729 7.194 -3.006 1.00 0.00 C ATOM 363 C SER A 26 -7.760 6.990 -1.845 1.00 0.00 C ATOM 364 O SER A 26 -6.965 7.872 -1.523 1.00 0.00 O ATOM 365 CB SER A 26 -9.926 8.027 -2.545 1.00 0.00 C ATOM 366 OG SER A 26 -9.506 9.266 -1.999 1.00 0.00 O ATOM 0 H SER A 26 -10.159 5.702 -3.357 1.00 0.00 H new ATOM 0 HA SER A 26 -8.209 7.728 -3.801 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.595 8.205 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.494 7.471 -1.799 1.00 0.00 H new ATOM 0 HG SER A 26 -10.290 9.780 -1.713 1.00 0.00 H new ATOM 372 N ALA A 27 -7.834 5.819 -1.220 1.00 0.00 N ATOM 373 CA ALA A 27 -6.963 5.497 -0.097 1.00 0.00 C ATOM 374 C ALA A 27 -5.583 5.062 -0.579 1.00 0.00 C ATOM 375 O ALA A 27 -4.573 5.334 0.071 1.00 0.00 O ATOM 376 CB ALA A 27 -7.591 4.410 0.763 1.00 0.00 C ATOM 0 H ALA A 27 -8.488 5.078 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.841 6.397 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.930 4.179 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.551 4.758 1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.743 3.513 0.162 1.00 0.00 H new ATOM 382 N LEU A 28 -5.547 4.383 -1.720 1.00 0.00 N ATOM 383 CA LEU A 28 -4.291 3.909 -2.290 1.00 0.00 C ATOM 384 C LEU A 28 -3.657 4.977 -3.175 1.00 0.00 C ATOM 385 O LEU A 28 -2.476 5.292 -3.036 1.00 0.00 O ATOM 386 CB LEU A 28 -4.524 2.632 -3.099 1.00 0.00 C ATOM 387 CG LEU A 28 -3.511 2.345 -4.207 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.367 1.494 -3.678 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.188 1.659 -5.384 1.00 0.00 C ATOM 0 H LEU A 28 -6.374 4.148 -2.269 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.608 3.691 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.530 1.786 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.516 2.685 -3.547 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 3.294 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.656 1.300 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.864 2.023 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.760 0.548 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.452 1.462 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.627 0.718 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.972 2.305 -5.780 1.00 0.00 H new ATOM 401 N ASN A 29 -4.451 5.532 -4.085 1.00 0.00 N ATOM 402 CA ASN A 29 -3.968 6.567 -4.992 1.00 0.00 C ATOM 403 C ASN A 29 -3.260 7.678 -4.223 1.00 0.00 C ATOM 404 O ASN A 29 -2.371 8.344 -4.753 1.00 0.00 O ATOM 405 CB ASN A 29 -5.130 7.150 -5.799 1.00 0.00 C ATOM 406 CG ASN A 29 -5.401 6.369 -7.070 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.635 5.480 -7.441 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.496 6.700 -7.745 1.00 0.00 N ATOM 0 H ASN A 29 -5.432 5.282 -4.214 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.252 6.110 -5.676 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.029 7.158 -5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.908 8.187 -6.053 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.730 6.210 -8.608 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.103 7.444 -7.400 1.00 0.00 H new ATOM 415 N SER A 30 -3.659 7.870 -2.970 1.00 0.00 N ATOM 416 CA SER A 30 -3.065 8.902 -2.128 1.00 0.00 C ATOM 417 C SER A 30 -1.864 8.355 -1.364 1.00 0.00 C ATOM 418 O SER A 30 -0.861 9.046 -1.184 1.00 0.00 O ATOM 419 CB SER A 30 -4.103 9.449 -1.146 1.00 0.00 C ATOM 420 OG SER A 30 -3.508 10.342 -0.221 1.00 0.00 O ATOM 0 H SER A 30 -4.391 7.325 -2.515 1.00 0.00 H new ATOM 0 HA SER A 30 -2.725 9.711 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.893 9.962 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.572 8.624 -0.610 1.00 0.00 H new ATOM 0 HG SER A 30 -4.192 10.679 0.395 1.00 0.00 H new ATOM 426 N HIS A 31 -1.973 7.108 -0.917 1.00 0.00 N ATOM 427 CA HIS A 31 -0.896 6.466 -0.171 1.00 0.00 C ATOM 428 C HIS A 31 0.369 6.372 -1.018 1.00 0.00 C ATOM 429 O HIS A 31 1.480 6.530 -0.512 1.00 0.00 O ATOM 430 CB HIS A 31 -1.324 5.070 0.284 1.00 0.00 C ATOM 431 CG HIS A 31 -0.179 4.200 0.704 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.322 4.184 1.989 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.561 3.312 0.002 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.322 3.325 2.058 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.488 2.781 0.866 1.00 0.00 N ATOM 0 H HIS A 31 -2.796 6.522 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.681 7.076 0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.021 5.166 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.862 4.581 -0.528 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.026 4.748 2.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.445 3.066 -1.043 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.905 3.104 2.940 1.00 0.00 H new ATOM 443 N ARG A 32 0.193 6.113 -2.310 1.00 0.00 N ATOM 444 CA ARG A 32 1.321 5.996 -3.226 1.00 0.00 C ATOM 445 C ARG A 32 2.122 7.294 -3.271 1.00 0.00 C ATOM 446 O ARG A 32 3.311 7.290 -3.587 1.00 0.00 O ATOM 447 CB ARG A 32 0.830 5.638 -4.630 1.00 0.00 C ATOM 448 CG ARG A 32 0.051 4.334 -4.689 1.00 0.00 C ATOM 449 CD ARG A 32 0.144 3.691 -6.064 1.00 0.00 C ATOM 450 NE ARG A 32 1.521 3.358 -6.421 1.00 0.00 N ATOM 451 CZ ARG A 32 2.312 4.160 -7.125 1.00 0.00 C ATOM 452 NH1 ARG A 32 1.865 5.335 -7.545 1.00 0.00 N ATOM 453 NH2 ARG A 32 3.553 3.787 -7.409 1.00 0.00 N ATOM 0 H ARG A 32 -0.720 5.980 -2.746 1.00 0.00 H new ATOM 0 HA ARG A 32 1.971 5.201 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.199 6.445 -5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.688 5.570 -5.299 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.436 3.645 -3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.994 4.522 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.464 2.787 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.270 4.369 -6.810 1.00 0.00 H new ATOM 0 HE ARG A 32 1.895 2.461 -6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.912 5.625 -7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.474 5.949 -8.085 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.900 2.884 -7.087 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.160 4.403 -7.950 1.00 0.00 H new ATOM 467 N MET A 33 1.461 8.402 -2.954 1.00 0.00 N ATOM 468 CA MET A 33 2.112 9.707 -2.957 1.00 0.00 C ATOM 469 C MET A 33 3.218 9.766 -1.908 1.00 0.00 C ATOM 470 O MET A 33 4.319 10.245 -2.180 1.00 0.00 O ATOM 471 CB MET A 33 1.087 10.813 -2.698 1.00 0.00 C ATOM 472 CG MET A 33 -0.071 10.811 -3.683 1.00 0.00 C ATOM 473 SD MET A 33 -0.901 12.409 -3.781 1.00 0.00 S ATOM 474 CE MET A 33 -2.014 12.128 -5.156 1.00 0.00 C ATOM 0 H MET A 33 0.475 8.423 -2.692 1.00 0.00 H new ATOM 0 HA MET A 33 2.559 9.859 -3.939 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.694 10.703 -1.687 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.589 11.780 -2.742 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.298 10.536 -4.671 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.792 10.049 -3.389 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.599 13.029 -5.341 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.437 11.881 -6.047 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.685 11.302 -4.918 1.00 0.00 H new ATOM 484 N ILE A 34 2.917 9.277 -0.710 1.00 0.00 N ATOM 485 CA ILE A 34 3.886 9.274 0.379 1.00 0.00 C ATOM 486 C ILE A 34 5.219 8.688 -0.073 1.00 0.00 C ATOM 487 O ILE A 34 6.271 9.015 0.476 1.00 0.00 O ATOM 488 CB ILE A 34 3.370 8.474 1.590 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.691 6.987 1.420 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.873 8.682 1.763 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.825 6.082 2.267 1.00 0.00 C ATOM 0 H ILE A 34 2.010 8.878 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 34 4.031 10.313 0.676 1.00 0.00 H new ATOM 0 HB ILE A 34 3.873 8.835 2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.570 6.715 0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.737 6.818 1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.523 8.110 2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.669 9.741 1.924 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.353 8.344 0.867 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.108 5.043 2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.964 6.327 3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.778 6.222 1.997 1.00 0.00 H new ATOM 503 N HIS A 35 5.167 7.820 -1.079 1.00 0.00 N ATOM 504 CA HIS A 35 6.371 7.190 -1.608 1.00 0.00 C ATOM 505 C HIS A 35 7.029 8.074 -2.663 1.00 0.00 C ATOM 506 O HIS A 35 8.207 8.418 -2.554 1.00 0.00 O ATOM 507 CB HIS A 35 6.036 5.824 -2.207 1.00 0.00 C ATOM 508 CG HIS A 35 5.448 4.864 -1.219 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.006 4.623 0.019 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.344 4.084 -1.291 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.271 3.735 0.665 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.257 3.392 -0.108 1.00 0.00 N ATOM 0 H HIS A 35 4.304 7.537 -1.544 1.00 0.00 H new ATOM 0 HA HIS A 35 7.072 7.055 -0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.335 5.960 -3.031 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.942 5.389 -2.628 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.659 4.018 -2.124 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.466 3.354 1.657 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.527 2.722 0.134 1.00 0.00 H new