USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot -157:sc= 1.76 USER MOD Set 1.2: A 17 CYS SG : rot 129:sc= 0.524 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.469 K(o=-0.35,f=-1.8) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.17! K(o=-0.35!,f=-1.6) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.89 K(o=0.89,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0992 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.652 K(o=-0.65,f=0.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.435 -8.611 1.054 1.00 0.00 N ATOM 118 CA LYS A 10 6.116 -9.177 0.756 1.00 0.00 C ATOM 119 C LYS A 10 5.787 -9.116 -0.741 1.00 0.00 C ATOM 120 O LYS A 10 6.268 -8.247 -1.467 1.00 0.00 O ATOM 121 CB LYS A 10 5.025 -8.487 1.578 1.00 0.00 C ATOM 122 CG LYS A 10 4.560 -9.312 2.768 1.00 0.00 C ATOM 123 CD LYS A 10 4.583 -8.506 4.058 1.00 0.00 C ATOM 124 CE LYS A 10 5.679 -8.985 4.997 1.00 0.00 C ATOM 125 NZ LYS A 10 5.608 -8.314 6.321 1.00 0.00 N ATOM 0 HA LYS A 10 6.149 -10.229 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.399 -7.527 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.171 -8.277 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.549 -9.676 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.200 -10.188 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.736 -7.452 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.616 -8.586 4.555 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.596 -10.063 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.653 -8.795 4.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.372 -8.668 6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.713 -7.287 6.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.689 -8.516 6.764 1.00 0.00 H new ATOM 139 N PRO A 11 5.035 -10.104 -1.249 1.00 0.00 N ATOM 140 CA PRO A 11 4.712 -10.197 -2.679 1.00 0.00 C ATOM 141 C PRO A 11 3.855 -9.030 -3.177 1.00 0.00 C ATOM 142 O PRO A 11 3.732 -8.807 -4.384 1.00 0.00 O ATOM 143 CB PRO A 11 3.934 -11.516 -2.793 1.00 0.00 C ATOM 144 CG PRO A 11 3.453 -11.799 -1.410 1.00 0.00 C ATOM 145 CD PRO A 11 4.505 -11.251 -0.493 1.00 0.00 C ATOM 0 HA PRO A 11 5.614 -10.161 -3.290 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.101 -11.424 -3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.571 -12.320 -3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.489 -11.325 -1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.317 -12.869 -1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.086 -10.944 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.280 -11.988 -0.281 1.00 0.00 H new ATOM 153 N PHE A 12 3.256 -8.297 -2.248 1.00 0.00 N ATOM 154 CA PHE A 12 2.410 -7.171 -2.593 1.00 0.00 C ATOM 155 C PHE A 12 2.780 -5.946 -1.762 1.00 0.00 C ATOM 156 O PHE A 12 2.340 -5.795 -0.625 1.00 0.00 O ATOM 157 CB PHE A 12 0.937 -7.528 -2.377 1.00 0.00 C ATOM 158 CG PHE A 12 0.477 -8.703 -3.190 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.373 -8.612 -4.569 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.142 -9.897 -2.574 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.053 -9.691 -5.317 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.286 -10.978 -3.316 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.386 -10.876 -4.690 1.00 0.00 C ATOM 0 H PHE A 12 3.343 -8.466 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 12 2.565 -6.935 -3.646 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.775 -7.742 -1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.322 -6.663 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.628 -7.687 -5.064 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.217 -9.983 -1.500 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.126 -9.609 -6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.543 -11.904 -2.823 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.724 -11.720 -5.272 1.00 0.00 H new ATOM 173 N GLN A 13 3.619 -5.096 -2.325 1.00 0.00 N ATOM 174 CA GLN A 13 4.052 -3.879 -1.656 1.00 0.00 C ATOM 175 C GLN A 13 3.263 -2.686 -2.187 1.00 0.00 C ATOM 176 O GLN A 13 2.812 -2.708 -3.333 1.00 0.00 O ATOM 177 CB GLN A 13 5.549 -3.661 -1.887 1.00 0.00 C ATOM 178 CG GLN A 13 5.854 -2.706 -3.026 1.00 0.00 C ATOM 179 CD GLN A 13 7.154 -3.013 -3.731 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.159 -3.512 -4.859 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.262 -2.706 -3.082 1.00 0.00 N ATOM 0 H GLN A 13 4.019 -5.227 -3.254 1.00 0.00 H new ATOM 0 HA GLN A 13 3.870 -3.977 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.997 -3.276 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.020 -4.622 -2.093 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.039 -2.742 -3.749 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.891 -1.688 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.210 -2.295 -2.150 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.170 -2.880 -3.513 1.00 0.00 H new ATOM 190 N CYS A 14 3.176 -1.612 -1.405 1.00 0.00 N ATOM 191 CA CYS A 14 2.557 -0.392 -1.898 1.00 0.00 C ATOM 192 C CYS A 14 3.479 0.277 -2.916 1.00 0.00 C ATOM 193 O CYS A 14 4.645 0.534 -2.626 1.00 0.00 O ATOM 194 CB CYS A 14 2.248 0.606 -0.773 1.00 0.00 C ATOM 195 SG CYS A 14 1.619 2.194 -1.426 1.00 0.00 S ATOM 0 H CYS A 14 3.520 -1.564 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 14 1.612 -0.676 -2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.511 0.174 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.150 0.785 -0.189 1.00 0.00 H new ATOM 0 HG CYS A 14 1.824 3.134 -0.552 1.00 0.00 H new ATOM 200 N PRO A 15 2.964 0.602 -4.108 1.00 0.00 N ATOM 201 CA PRO A 15 3.747 1.278 -5.141 1.00 0.00 C ATOM 202 C PRO A 15 3.876 2.781 -4.882 1.00 0.00 C ATOM 203 O PRO A 15 4.424 3.522 -5.700 1.00 0.00 O ATOM 204 CB PRO A 15 2.936 1.011 -6.406 1.00 0.00 C ATOM 205 CG PRO A 15 1.526 0.914 -5.934 1.00 0.00 C ATOM 206 CD PRO A 15 1.584 0.330 -4.547 1.00 0.00 C ATOM 0 HA PRO A 15 4.775 0.918 -5.190 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.057 1.815 -7.132 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.255 0.090 -6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.051 1.895 -5.923 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.936 0.282 -6.598 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.854 0.797 -3.886 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.370 -0.739 -4.554 1.00 0.00 H new ATOM 214 N ASP A 16 3.346 3.225 -3.752 1.00 0.00 N ATOM 215 CA ASP A 16 3.385 4.635 -3.388 1.00 0.00 C ATOM 216 C ASP A 16 4.269 4.853 -2.169 1.00 0.00 C ATOM 217 O ASP A 16 5.021 5.825 -2.097 1.00 0.00 O ATOM 218 CB ASP A 16 1.971 5.140 -3.093 1.00 0.00 C ATOM 219 CG ASP A 16 1.833 6.639 -3.258 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.210 7.384 -2.331 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.313 7.077 -4.306 1.00 0.00 O ATOM 0 H ASP A 16 2.882 2.627 -3.068 1.00 0.00 H new ATOM 0 HA ASP A 16 3.802 5.193 -4.227 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.266 4.640 -3.758 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.698 4.865 -2.074 1.00 0.00 H new ATOM 226 N CYS A 17 4.143 3.960 -1.198 1.00 0.00 N ATOM 227 CA CYS A 17 4.883 4.070 0.052 1.00 0.00 C ATOM 228 C CYS A 17 6.025 3.061 0.123 1.00 0.00 C ATOM 229 O CYS A 17 6.971 3.248 0.892 1.00 0.00 O ATOM 230 CB CYS A 17 3.952 3.842 1.242 1.00 0.00 C ATOM 231 SG CYS A 17 2.429 4.832 1.212 1.00 0.00 S ATOM 0 H CYS A 17 3.531 3.146 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 17 5.301 5.076 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.683 2.786 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.496 4.064 2.160 1.00 0.00 H new ATOM 0 HG CYS A 17 1.403 4.056 1.398 1.00 0.00 H new ATOM 236 N ASP A 18 5.790 1.908 -0.497 1.00 0.00 N ATOM 237 CA ASP A 18 6.652 0.729 -0.362 1.00 0.00 C ATOM 238 C ASP A 18 6.356 0.034 0.954 1.00 0.00 C ATOM 239 O ASP A 18 7.255 -0.382 1.686 1.00 0.00 O ATOM 240 CB ASP A 18 8.144 1.055 -0.483 1.00 0.00 C ATOM 241 CG ASP A 18 8.900 -0.014 -1.255 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.903 -1.185 -0.823 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.489 0.314 -2.310 1.00 0.00 O ATOM 0 H ASP A 18 4.991 1.761 -1.113 1.00 0.00 H new ATOM 0 HA ASP A 18 6.424 0.062 -1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.266 2.017 -0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.575 1.156 0.513 1.00 0.00 H new ATOM 248 N ARG A 19 5.070 -0.176 1.192 1.00 0.00 N ATOM 249 CA ARG A 19 4.621 -0.970 2.322 1.00 0.00 C ATOM 250 C ARG A 19 4.736 -2.438 1.947 1.00 0.00 C ATOM 251 O ARG A 19 5.321 -2.761 0.920 1.00 0.00 O ATOM 252 CB ARG A 19 3.178 -0.627 2.680 1.00 0.00 C ATOM 253 CG ARG A 19 2.873 0.858 2.623 1.00 0.00 C ATOM 254 CD ARG A 19 2.206 1.340 3.896 1.00 0.00 C ATOM 255 NE ARG A 19 0.922 0.677 4.132 1.00 0.00 N ATOM 256 CZ ARG A 19 0.580 0.122 5.300 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.439 0.115 6.311 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.617 -0.427 5.465 1.00 0.00 N ATOM 0 H ARG A 19 4.317 0.195 0.613 1.00 0.00 H new ATOM 0 HA ARG A 19 5.240 -0.755 3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.509 -1.153 1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.965 -0.995 3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.797 1.414 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.225 1.064 1.771 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.868 1.158 4.743 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.052 2.417 3.838 1.00 0.00 H new ATOM 0 HE ARG A 19 0.252 0.636 3.364 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.362 0.533 6.199 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.176 -0.309 7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.288 -0.429 4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.866 -0.847 6.360 1.00 0.00 H new ATOM 272 N SER A 20 4.160 -3.323 2.732 1.00 0.00 N ATOM 273 CA SER A 20 4.218 -4.734 2.393 1.00 0.00 C ATOM 274 C SER A 20 3.037 -5.503 2.965 1.00 0.00 C ATOM 275 O SER A 20 2.757 -5.448 4.162 1.00 0.00 O ATOM 276 CB SER A 20 5.534 -5.339 2.871 1.00 0.00 C ATOM 277 OG SER A 20 6.192 -4.484 3.794 1.00 0.00 O ATOM 0 H SER A 20 3.656 -3.101 3.591 1.00 0.00 H new ATOM 0 HA SER A 20 4.163 -4.816 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.343 -6.305 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.184 -5.522 2.015 1.00 0.00 H new ATOM 0 HG SER A 20 7.031 -4.899 4.084 1.00 0.00 H new ATOM 283 N PHE A 21 2.352 -6.216 2.088 1.00 0.00 N ATOM 284 CA PHE A 21 1.195 -7.013 2.461 1.00 0.00 C ATOM 285 C PHE A 21 1.290 -8.390 1.824 1.00 0.00 C ATOM 286 O PHE A 21 1.735 -8.523 0.683 1.00 0.00 O ATOM 287 CB PHE A 21 -0.106 -6.341 2.006 1.00 0.00 C ATOM 288 CG PHE A 21 -0.176 -4.867 2.288 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.429 -3.954 1.440 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.850 -4.397 3.402 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.365 -2.602 1.701 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.917 -3.044 3.666 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.308 -2.148 2.813 1.00 0.00 C ATOM 0 H PHE A 21 2.582 -6.259 1.095 1.00 0.00 H new ATOM 0 HA PHE A 21 1.184 -7.103 3.547 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.227 -6.499 0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.946 -6.833 2.497 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.956 -4.305 0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.328 -5.096 4.072 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.842 -1.900 1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.445 -2.688 4.538 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.359 -1.089 3.017 1.00 0.00 H new ATOM 303 N SER A 22 0.863 -9.408 2.549 1.00 0.00 N ATOM 304 CA SER A 22 0.866 -10.761 2.024 1.00 0.00 C ATOM 305 C SER A 22 -0.297 -10.949 1.047 1.00 0.00 C ATOM 306 O SER A 22 -0.232 -11.768 0.129 1.00 0.00 O ATOM 307 CB SER A 22 0.769 -11.765 3.171 1.00 0.00 C ATOM 308 OG SER A 22 0.921 -11.117 4.427 1.00 0.00 O ATOM 0 H SER A 22 0.510 -9.324 3.502 1.00 0.00 H new ATOM 0 HA SER A 22 1.799 -10.933 1.488 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.194 -12.273 3.134 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.537 -12.529 3.056 1.00 0.00 H new ATOM 0 HG SER A 22 0.854 -11.779 5.147 1.00 0.00 H new ATOM 314 N ARG A 23 -1.356 -10.173 1.253 1.00 0.00 N ATOM 315 CA ARG A 23 -2.533 -10.227 0.400 1.00 0.00 C ATOM 316 C ARG A 23 -2.645 -8.970 -0.451 1.00 0.00 C ATOM 317 O ARG A 23 -2.538 -7.853 0.060 1.00 0.00 O ATOM 318 CB ARG A 23 -3.796 -10.385 1.249 1.00 0.00 C ATOM 319 CG ARG A 23 -3.705 -11.504 2.272 1.00 0.00 C ATOM 320 CD ARG A 23 -4.753 -11.352 3.363 1.00 0.00 C ATOM 321 NE ARG A 23 -6.078 -11.031 2.827 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.051 -11.923 2.645 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.840 -13.213 2.891 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.229 -11.515 2.197 1.00 0.00 N ATOM 0 H ARG A 23 -1.421 -9.494 2.011 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.431 -11.088 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.996 -9.447 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.645 -10.573 0.591 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.835 -12.465 1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.711 -11.509 2.720 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.811 -12.276 3.938 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.444 -10.567 4.053 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.268 -10.061 2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.927 -13.526 3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.591 -13.889 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.384 -10.527 1.995 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.981 -12.189 2.054 1.00 0.00 H new ATOM 338 N SER A 24 -2.984 -9.160 -1.719 1.00 0.00 N ATOM 339 CA SER A 24 -3.234 -8.054 -2.632 1.00 0.00 C ATOM 340 C SER A 24 -4.464 -7.276 -2.177 1.00 0.00 C ATOM 341 O SER A 24 -4.576 -6.068 -2.399 1.00 0.00 O ATOM 342 CB SER A 24 -3.444 -8.585 -4.051 1.00 0.00 C ATOM 343 OG SER A 24 -3.104 -7.616 -5.026 1.00 0.00 O ATOM 0 H SER A 24 -3.093 -10.082 -2.142 1.00 0.00 H new ATOM 0 HA SER A 24 -2.371 -7.388 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.838 -9.479 -4.199 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.485 -8.881 -4.179 1.00 0.00 H new ATOM 0 HG SER A 24 -3.248 -7.988 -5.921 1.00 0.00 H new ATOM 349 N ASP A 25 -5.361 -7.983 -1.503 1.00 0.00 N ATOM 350 CA ASP A 25 -6.573 -7.387 -0.965 1.00 0.00 C ATOM 351 C ASP A 25 -6.242 -6.362 0.118 1.00 0.00 C ATOM 352 O ASP A 25 -6.816 -5.275 0.150 1.00 0.00 O ATOM 353 CB ASP A 25 -7.479 -8.493 -0.421 1.00 0.00 C ATOM 354 CG ASP A 25 -8.094 -8.177 0.930 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.060 -7.389 0.981 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.620 -8.737 1.945 1.00 0.00 O ATOM 0 H ASP A 25 -5.268 -8.981 -1.315 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.098 -6.858 -1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.278 -8.680 -1.138 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.902 -9.414 -0.340 1.00 0.00 H new ATOM 361 N HIS A 26 -5.255 -6.683 0.951 1.00 0.00 N ATOM 362 CA HIS A 26 -4.819 -5.774 2.005 1.00 0.00 C ATOM 363 C HIS A 26 -4.112 -4.565 1.412 1.00 0.00 C ATOM 364 O HIS A 26 -4.271 -3.444 1.893 1.00 0.00 O ATOM 365 CB HIS A 26 -3.898 -6.494 2.989 1.00 0.00 C ATOM 366 CG HIS A 26 -4.611 -7.035 4.189 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.079 -7.013 5.457 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.820 -7.634 4.304 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.926 -7.577 6.297 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.992 -7.965 5.623 1.00 0.00 N ATOM 0 H HIS A 26 -4.743 -7.565 0.916 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.702 -5.430 2.543 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.398 -7.314 2.473 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.121 -5.804 3.318 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.521 -7.817 3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.772 -7.700 7.359 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.808 -8.433 6.018 1.00 0.00 H new ATOM 379 N LEU A 27 -3.403 -4.791 0.308 1.00 0.00 N ATOM 380 CA LEU A 27 -2.761 -3.711 -0.433 1.00 0.00 C ATOM 381 C LEU A 27 -3.800 -2.659 -0.807 1.00 0.00 C ATOM 382 O LEU A 27 -3.678 -1.484 -0.452 1.00 0.00 O ATOM 383 CB LEU A 27 -2.116 -4.252 -1.714 1.00 0.00 C ATOM 384 CG LEU A 27 -1.168 -3.297 -2.451 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.673 -2.179 -1.546 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.005 -4.053 -3.058 1.00 0.00 C ATOM 0 H LEU A 27 -3.259 -5.718 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.990 -3.267 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.563 -5.157 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.911 -4.544 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.737 -2.834 -3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.005 -1.526 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.523 -1.602 -1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.136 -2.607 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.653 -3.354 -3.575 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.551 -4.559 -2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.381 -4.790 -3.767 1.00 0.00 H new ATOM 398 N ALA A 28 -4.816 -3.109 -1.538 1.00 0.00 N ATOM 399 CA ALA A 28 -5.891 -2.246 -2.012 1.00 0.00 C ATOM 400 C ALA A 28 -6.559 -1.492 -0.865 1.00 0.00 C ATOM 401 O ALA A 28 -6.881 -0.312 -1.002 1.00 0.00 O ATOM 402 CB ALA A 28 -6.922 -3.066 -2.774 1.00 0.00 C ATOM 0 H ALA A 28 -4.916 -4.085 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.452 -1.506 -2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.721 -2.412 -3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.446 -3.546 -3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.339 -3.828 -2.116 1.00 0.00 H new ATOM 408 N LEU A 29 -6.742 -2.172 0.268 1.00 0.00 N ATOM 409 CA LEU A 29 -7.362 -1.562 1.443 1.00 0.00 C ATOM 410 C LEU A 29 -6.589 -0.322 1.885 1.00 0.00 C ATOM 411 O LEU A 29 -7.165 0.751 2.057 1.00 0.00 O ATOM 412 CB LEU A 29 -7.438 -2.563 2.598 1.00 0.00 C ATOM 413 CG LEU A 29 -8.363 -3.760 2.367 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.248 -4.746 3.517 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.804 -3.299 2.197 1.00 0.00 C ATOM 0 H LEU A 29 -6.469 -3.146 0.396 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.374 -1.264 1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.434 -2.935 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.770 -2.036 3.493 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.056 -4.262 1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.912 -5.592 3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.220 -5.101 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.530 -4.254 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.446 -4.165 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.126 -2.773 3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.873 -2.629 1.340 1.00 0.00 H new ATOM 427 N HIS A 30 -5.273 -0.460 2.005 1.00 0.00 N ATOM 428 CA HIS A 30 -4.418 0.667 2.371 1.00 0.00 C ATOM 429 C HIS A 30 -4.401 1.702 1.250 1.00 0.00 C ATOM 430 O HIS A 30 -4.308 2.907 1.491 1.00 0.00 O ATOM 431 CB HIS A 30 -2.986 0.184 2.670 1.00 0.00 C ATOM 432 CG HIS A 30 -1.920 1.225 2.444 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.715 2.301 3.276 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.026 1.365 1.428 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.732 3.045 2.751 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.275 2.524 1.625 1.00 0.00 N ATOM 0 H HIS A 30 -4.775 -1.337 1.855 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.823 1.130 3.271 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.937 -0.150 3.706 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.769 -0.682 2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.221 2.498 4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.915 0.684 0.597 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.359 3.957 3.193 1.00 0.00 H new ATOM 444 N ARG A 31 -4.428 1.213 0.020 1.00 0.00 N ATOM 445 CA ARG A 31 -4.306 2.069 -1.145 1.00 0.00 C ATOM 446 C ARG A 31 -5.579 2.878 -1.392 1.00 0.00 C ATOM 447 O ARG A 31 -5.642 3.674 -2.330 1.00 0.00 O ATOM 448 CB ARG A 31 -3.967 1.236 -2.372 1.00 0.00 C ATOM 449 CG ARG A 31 -2.524 0.761 -2.389 1.00 0.00 C ATOM 450 CD ARG A 31 -1.988 0.643 -3.806 1.00 0.00 C ATOM 451 NE ARG A 31 -1.688 1.951 -4.388 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.516 2.619 -5.196 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.686 2.091 -5.532 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.165 3.803 -5.684 1.00 0.00 N ATOM 0 H ARG A 31 -4.534 0.222 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.499 2.776 -0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.629 0.371 -2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.160 1.825 -3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.905 1.457 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.453 -0.206 -1.891 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.085 0.032 -3.803 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.719 0.128 -4.429 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.790 2.380 -4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.954 1.174 -5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.318 2.602 -6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.260 4.206 -5.442 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.801 4.309 -6.301 1.00 0.00 H new ATOM 468 N LYS A 32 -6.564 2.726 -0.513 1.00 0.00 N ATOM 469 CA LYS A 32 -7.792 3.507 -0.598 1.00 0.00 C ATOM 470 C LYS A 32 -7.490 4.980 -0.352 1.00 0.00 C ATOM 471 O LYS A 32 -8.133 5.867 -0.915 1.00 0.00 O ATOM 472 CB LYS A 32 -8.817 3.009 0.421 1.00 0.00 C ATOM 473 CG LYS A 32 -10.029 2.350 -0.211 1.00 0.00 C ATOM 474 CD LYS A 32 -9.713 0.939 -0.673 1.00 0.00 C ATOM 475 CE LYS A 32 -10.468 0.592 -1.944 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.659 -0.254 -1.667 1.00 0.00 N ATOM 0 H LYS A 32 -6.535 2.069 0.267 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.209 3.388 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.335 2.297 1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.147 3.849 1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.848 2.324 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.368 2.945 -1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.641 0.842 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.974 0.230 0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.782 1.509 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.802 0.069 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.147 -0.469 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.357 -1.141 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.307 0.255 -1.032 1.00 0.00 H new ATOM 490 N ARG A 33 -6.453 5.232 0.436 1.00 0.00 N ATOM 491 CA ARG A 33 -6.020 6.594 0.718 1.00 0.00 C ATOM 492 C ARG A 33 -5.203 7.148 -0.443 1.00 0.00 C ATOM 493 O ARG A 33 -4.833 8.321 -0.453 1.00 0.00 O ATOM 494 CB ARG A 33 -5.198 6.639 2.009 1.00 0.00 C ATOM 495 CG ARG A 33 -5.966 6.164 3.231 1.00 0.00 C ATOM 496 CD ARG A 33 -5.699 7.047 4.439 1.00 0.00 C ATOM 497 NE ARG A 33 -6.911 7.719 4.912 1.00 0.00 N ATOM 498 CZ ARG A 33 -7.727 7.221 5.848 1.00 0.00 C ATOM 499 NH1 ARG A 33 -7.480 6.036 6.392 1.00 0.00 N ATOM 500 NH2 ARG A 33 -8.790 7.911 6.239 1.00 0.00 N ATOM 0 H ARG A 33 -5.895 4.510 0.892 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.907 7.214 0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.308 6.022 1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.857 7.660 2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.034 6.160 3.011 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.684 5.137 3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.283 6.442 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.948 7.794 4.182 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.148 8.623 4.503 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.664 5.499 6.097 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.106 5.662 7.105 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.986 8.823 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.411 7.530 6.953 1.00 0.00 H new ATOM 514 N HIS A 34 -4.963 6.311 -1.444 1.00 0.00 N ATOM 515 CA HIS A 34 -4.229 6.725 -2.627 1.00 0.00 C ATOM 516 C HIS A 34 -5.194 7.015 -3.769 1.00 0.00 C ATOM 517 O HIS A 34 -4.798 7.485 -4.837 1.00 0.00 O ATOM 518 CB HIS A 34 -3.222 5.647 -3.024 1.00 0.00 C ATOM 519 CG HIS A 34 -2.117 5.489 -2.030 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.354 6.534 -1.572 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.668 4.385 -1.381 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.486 6.047 -0.677 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.632 4.744 -0.522 1.00 0.00 N ATOM 0 H HIS A 34 -5.268 5.338 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.680 7.640 -2.404 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.742 4.695 -3.137 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.796 5.895 -3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.054 3.385 -1.510 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.242 6.645 -0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.100 4.131 0.095 1.00 0.00 H new