USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot -157:sc= -1.06 USER MOD Set 1.2: A 16 CYS SG : rot 170:sc= -1.34 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -5.73! C(o=-10!,f=-19!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.16 K(o=-10,f=-13!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -4.2! X(o=-9.9!,f=-10) USER MOD Set 2.2: A 23 HIS : no HE2:sc= -5.7! C(o=-9.9!,f=-14!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 115:sc= 1.42 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -1.62 F(o=-4.2!,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 122 N HIS A 11 -0.797 -6.438 -4.883 1.00 0.00 N ATOM 123 CA HIS A 11 -0.795 -4.987 -5.032 1.00 0.00 C ATOM 124 C HIS A 11 0.089 -4.334 -3.973 1.00 0.00 C ATOM 125 O HIS A 11 0.290 -4.887 -2.893 1.00 0.00 O ATOM 126 CB HIS A 11 -2.220 -4.441 -4.931 1.00 0.00 C ATOM 127 CG HIS A 11 -2.945 -4.416 -6.241 1.00 0.00 C ATOM 128 ND1 HIS A 11 -2.816 -3.390 -7.153 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.810 -5.299 -6.791 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.571 -3.643 -8.207 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.185 -4.796 -8.012 1.00 0.00 N ATOM 0 HA HIS A 11 -0.391 -4.747 -6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.784 -5.049 -4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.185 -3.430 -4.525 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.144 -6.227 -6.351 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.669 -3.014 -9.080 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.833 -5.240 -8.663 1.00 0.00 H new ATOM 139 N GLU A 12 0.614 -3.155 -4.293 1.00 0.00 N ATOM 140 CA GLU A 12 1.477 -2.428 -3.369 1.00 0.00 C ATOM 141 C GLU A 12 1.209 -0.928 -3.440 1.00 0.00 C ATOM 142 O GLU A 12 0.419 -0.465 -4.264 1.00 0.00 O ATOM 143 CB GLU A 12 2.948 -2.710 -3.682 1.00 0.00 C ATOM 144 CG GLU A 12 3.462 -1.971 -4.906 1.00 0.00 C ATOM 145 CD GLU A 12 3.103 -2.670 -6.203 1.00 0.00 C ATOM 146 OE1 GLU A 12 2.160 -3.489 -6.193 1.00 0.00 O ATOM 147 OE2 GLU A 12 3.763 -2.397 -7.227 1.00 0.00 O ATOM 0 H GLU A 12 0.457 -2.684 -5.184 1.00 0.00 H new ATOM 0 HA GLU A 12 1.255 -2.771 -2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.554 -2.433 -2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.080 -3.781 -3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.051 -0.962 -4.916 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.545 -1.873 -4.838 1.00 0.00 H new ATOM 154 N CYS A 13 1.872 -0.173 -2.571 1.00 0.00 N ATOM 155 CA CYS A 13 1.706 1.275 -2.533 1.00 0.00 C ATOM 156 C CYS A 13 2.615 1.954 -3.554 1.00 0.00 C ATOM 157 O CYS A 13 3.497 1.320 -4.134 1.00 0.00 O ATOM 158 CB CYS A 13 2.009 1.808 -1.131 1.00 0.00 C ATOM 159 SG CYS A 13 1.201 3.394 -0.748 1.00 0.00 S ATOM 0 H CYS A 13 2.530 -0.540 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 13 0.670 1.503 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.696 1.066 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.087 1.927 -1.024 1.00 0.00 H new ATOM 0 HG CYS A 13 1.861 4.001 0.194 1.00 0.00 H new ATOM 164 N SER A 14 2.394 3.247 -3.768 1.00 0.00 N ATOM 165 CA SER A 14 3.190 4.011 -4.721 1.00 0.00 C ATOM 166 C SER A 14 4.083 5.016 -4.000 1.00 0.00 C ATOM 167 O SER A 14 5.032 5.545 -4.578 1.00 0.00 O ATOM 168 CB SER A 14 2.278 4.741 -5.710 1.00 0.00 C ATOM 169 OG SER A 14 3.018 5.245 -6.808 1.00 0.00 O ATOM 0 H SER A 14 1.670 3.787 -3.294 1.00 0.00 H new ATOM 0 HA SER A 14 3.824 3.314 -5.268 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.506 4.060 -6.069 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.769 5.561 -5.203 1.00 0.00 H new ATOM 0 HG SER A 14 2.413 5.706 -7.426 1.00 0.00 H new ATOM 175 N GLU A 15 3.773 5.272 -2.733 1.00 0.00 N ATOM 176 CA GLU A 15 4.547 6.214 -1.933 1.00 0.00 C ATOM 177 C GLU A 15 5.590 5.484 -1.092 1.00 0.00 C ATOM 178 O GLU A 15 6.761 5.866 -1.064 1.00 0.00 O ATOM 179 CB GLU A 15 3.622 7.027 -1.025 1.00 0.00 C ATOM 180 CG GLU A 15 2.766 8.035 -1.773 1.00 0.00 C ATOM 181 CD GLU A 15 1.663 7.378 -2.579 1.00 0.00 C ATOM 182 OE1 GLU A 15 1.107 6.364 -2.107 1.00 0.00 O ATOM 183 OE2 GLU A 15 1.355 7.877 -3.682 1.00 0.00 O ATOM 0 H GLU A 15 2.992 4.841 -2.239 1.00 0.00 H new ATOM 0 HA GLU A 15 5.063 6.891 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.971 6.344 -0.479 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.224 7.553 -0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.325 8.731 -1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.399 8.620 -2.440 1.00 0.00 H new ATOM 190 N CYS A 16 5.157 4.431 -0.406 1.00 0.00 N ATOM 191 CA CYS A 16 6.051 3.647 0.437 1.00 0.00 C ATOM 192 C CYS A 16 6.346 2.290 -0.196 1.00 0.00 C ATOM 193 O CYS A 16 7.262 1.583 0.223 1.00 0.00 O ATOM 194 CB CYS A 16 5.437 3.451 1.825 1.00 0.00 C ATOM 195 SG CYS A 16 3.839 2.577 1.814 1.00 0.00 S ATOM 0 H CYS A 16 4.192 4.101 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 16 6.989 4.194 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.139 2.895 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.302 4.427 2.292 1.00 0.00 H new ATOM 0 HG CYS A 16 3.503 2.271 3.032 1.00 0.00 H new ATOM 200 N ARG A 17 5.562 1.934 -1.209 1.00 0.00 N ATOM 201 CA ARG A 17 5.738 0.662 -1.900 1.00 0.00 C ATOM 202 C ARG A 17 5.490 -0.510 -0.954 1.00 0.00 C ATOM 203 O ARG A 17 6.279 -1.453 -0.896 1.00 0.00 O ATOM 204 CB ARG A 17 7.147 0.567 -2.488 1.00 0.00 C ATOM 205 CG ARG A 17 7.468 1.671 -3.482 1.00 0.00 C ATOM 206 CD ARG A 17 6.604 1.566 -4.729 1.00 0.00 C ATOM 207 NE ARG A 17 7.240 2.182 -5.890 1.00 0.00 N ATOM 208 CZ ARG A 17 6.583 2.531 -6.991 1.00 0.00 C ATOM 209 NH1 ARG A 17 5.276 2.325 -7.079 1.00 0.00 N ATOM 210 NH2 ARG A 17 7.233 3.087 -8.005 1.00 0.00 N ATOM 0 H ARG A 17 4.800 2.508 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 17 5.010 0.614 -2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.873 0.599 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.262 -0.398 -2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.313 2.642 -3.012 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.520 1.616 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.401 0.516 -4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.643 2.046 -4.545 1.00 0.00 H new ATOM 0 HE ARG A 17 8.245 2.354 -5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.773 1.898 -6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.773 2.594 -7.925 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.238 3.247 -7.940 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.728 3.354 -8.850 1.00 0.00 H new ATOM 224 N LYS A 18 4.389 -0.443 -0.214 1.00 0.00 N ATOM 225 CA LYS A 18 4.035 -1.497 0.729 1.00 0.00 C ATOM 226 C LYS A 18 3.021 -2.457 0.117 1.00 0.00 C ATOM 227 O LYS A 18 2.004 -2.034 -0.434 1.00 0.00 O ATOM 228 CB LYS A 18 3.468 -0.890 2.014 1.00 0.00 C ATOM 229 CG LYS A 18 3.557 -1.816 3.215 1.00 0.00 C ATOM 230 CD LYS A 18 3.375 -1.058 4.519 1.00 0.00 C ATOM 231 CE LYS A 18 4.668 -0.389 4.960 1.00 0.00 C ATOM 232 NZ LYS A 18 5.559 -1.332 5.691 1.00 0.00 N ATOM 0 H LYS A 18 3.726 0.331 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 18 4.940 -2.056 0.967 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.003 0.033 2.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.425 -0.621 1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.795 -2.592 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.524 -2.318 3.217 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.597 -0.304 4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.036 -1.744 5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.191 0.002 4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.436 0.462 5.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.429 -0.838 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.070 -1.686 6.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.801 -2.132 5.072 1.00 0.00 H new ATOM 246 N THR A 19 3.303 -3.752 0.217 1.00 0.00 N ATOM 247 CA THR A 19 2.415 -4.772 -0.327 1.00 0.00 C ATOM 248 C THR A 19 1.279 -5.084 0.640 1.00 0.00 C ATOM 249 O THR A 19 1.392 -4.850 1.844 1.00 0.00 O ATOM 250 CB THR A 19 3.179 -6.073 -0.640 1.00 0.00 C ATOM 251 OG1 THR A 19 3.721 -6.625 0.564 1.00 0.00 O ATOM 252 CG2 THR A 19 4.300 -5.815 -1.636 1.00 0.00 C ATOM 0 H THR A 19 4.140 -4.120 0.670 1.00 0.00 H new ATOM 0 HA THR A 19 2.001 -4.370 -1.252 1.00 0.00 H new ATOM 0 HB THR A 19 2.479 -6.783 -1.081 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.203 -7.452 0.356 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.826 -6.747 -1.842 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.880 -5.423 -2.562 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.998 -5.090 -1.218 1.00 0.00 H new ATOM 260 N PHE A 20 0.184 -5.615 0.107 1.00 0.00 N ATOM 261 CA PHE A 20 -0.974 -5.960 0.924 1.00 0.00 C ATOM 262 C PHE A 20 -1.640 -7.234 0.413 1.00 0.00 C ATOM 263 O PHE A 20 -1.651 -7.504 -0.788 1.00 0.00 O ATOM 264 CB PHE A 20 -1.984 -4.810 0.926 1.00 0.00 C ATOM 265 CG PHE A 20 -1.449 -3.545 1.534 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.602 -2.718 0.814 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.794 -3.182 2.827 1.00 0.00 C ATOM 268 CE1 PHE A 20 -0.109 -1.553 1.371 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.304 -2.018 3.388 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.460 -1.203 2.660 1.00 0.00 C ATOM 0 H PHE A 20 0.074 -5.816 -0.887 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.629 -6.134 1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.295 -4.608 -0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.874 -5.119 1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.324 -2.987 -0.194 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.453 -3.816 3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.550 -0.917 0.799 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.581 -1.746 4.396 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.075 -0.294 3.098 1.00 0.00 H new ATOM 280 N SER A 21 -2.195 -8.015 1.335 1.00 0.00 N ATOM 281 CA SER A 21 -2.859 -9.264 0.980 1.00 0.00 C ATOM 282 C SER A 21 -3.894 -9.036 -0.117 1.00 0.00 C ATOM 283 O SER A 21 -3.989 -9.813 -1.067 1.00 0.00 O ATOM 284 CB SER A 21 -3.530 -9.877 2.211 1.00 0.00 C ATOM 285 OG SER A 21 -4.554 -9.032 2.707 1.00 0.00 O ATOM 0 H SER A 21 -2.198 -7.805 2.333 1.00 0.00 H new ATOM 0 HA SER A 21 -2.104 -9.955 0.605 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.949 -10.850 1.954 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.785 -10.046 2.989 1.00 0.00 H new ATOM 0 HG SER A 21 -5.421 -9.480 2.615 1.00 0.00 H new ATOM 291 N PHE A 22 -4.667 -7.964 0.021 1.00 0.00 N ATOM 292 CA PHE A 22 -5.696 -7.633 -0.958 1.00 0.00 C ATOM 293 C PHE A 22 -5.683 -6.141 -1.277 1.00 0.00 C ATOM 294 O PHE A 22 -5.450 -5.308 -0.400 1.00 0.00 O ATOM 295 CB PHE A 22 -7.076 -8.042 -0.437 1.00 0.00 C ATOM 296 CG PHE A 22 -7.129 -9.453 0.074 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.144 -10.523 -0.806 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.163 -9.710 1.435 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.194 -11.822 -0.339 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.212 -11.008 1.909 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.227 -12.065 1.021 1.00 0.00 C ATOM 0 H PHE A 22 -4.601 -7.310 0.801 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.482 -8.185 -1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.369 -7.363 0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.807 -7.926 -1.237 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.116 -10.339 -1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.151 -8.887 2.134 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.207 -12.647 -1.036 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.239 -11.195 2.972 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.264 -13.080 1.389 1.00 0.00 H new ATOM 311 N HIS A 23 -5.934 -5.809 -2.539 1.00 0.00 N ATOM 312 CA HIS A 23 -5.951 -4.418 -2.976 1.00 0.00 C ATOM 313 C HIS A 23 -6.838 -3.574 -2.065 1.00 0.00 C ATOM 314 O HIS A 23 -6.472 -2.462 -1.684 1.00 0.00 O ATOM 315 CB HIS A 23 -6.445 -4.320 -4.420 1.00 0.00 C ATOM 316 CG HIS A 23 -5.983 -3.084 -5.128 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.817 -3.018 -6.496 1.00 0.00 N ATOM 318 CD2 HIS A 23 -5.652 -1.861 -4.651 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.403 -1.808 -6.829 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.296 -1.087 -5.728 1.00 0.00 N ATOM 0 H HIS A 23 -6.129 -6.485 -3.278 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.932 -4.034 -2.922 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.103 -5.195 -4.973 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.535 -4.346 -4.425 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.987 -3.783 -7.148 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.665 -1.552 -3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.189 -1.467 -7.831 1.00 0.00 H new ATOM 328 N SER A 24 -8.004 -4.109 -1.721 1.00 0.00 N ATOM 329 CA SER A 24 -8.945 -3.403 -0.859 1.00 0.00 C ATOM 330 C SER A 24 -8.209 -2.646 0.243 1.00 0.00 C ATOM 331 O SER A 24 -8.324 -1.426 0.354 1.00 0.00 O ATOM 332 CB SER A 24 -9.939 -4.387 -0.239 1.00 0.00 C ATOM 333 OG SER A 24 -11.067 -4.568 -1.078 1.00 0.00 O ATOM 0 H SER A 24 -8.320 -5.029 -2.026 1.00 0.00 H new ATOM 0 HA SER A 24 -9.490 -2.683 -1.470 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.449 -5.346 -0.071 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.261 -4.018 0.735 1.00 0.00 H new ATOM 0 HG SER A 24 -11.687 -5.202 -0.661 1.00 0.00 H new ATOM 339 N GLN A 25 -7.453 -3.379 1.053 1.00 0.00 N ATOM 340 CA GLN A 25 -6.698 -2.777 2.146 1.00 0.00 C ATOM 341 C GLN A 25 -5.762 -1.691 1.627 1.00 0.00 C ATOM 342 O GLN A 25 -5.817 -0.544 2.073 1.00 0.00 O ATOM 343 CB GLN A 25 -5.896 -3.847 2.889 1.00 0.00 C ATOM 344 CG GLN A 25 -6.736 -4.687 3.838 1.00 0.00 C ATOM 345 CD GLN A 25 -7.980 -5.246 3.177 1.00 0.00 C ATOM 346 OE1 GLN A 25 -7.787 -6.078 2.160 1.00 0.00 O flip ATOM 347 NE2 GLN A 25 -9.102 -4.935 3.576 1.00 0.00 N flip ATOM 0 H GLN A 25 -7.347 -4.390 0.974 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.407 -2.320 2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.420 -4.503 2.161 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.098 -3.365 3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.132 -5.510 4.221 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.026 -4.079 4.695 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -9.204 -4.292 4.361 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.930 -5.320 3.122 1.00 0.00 H new ATOM 356 N LEU A 26 -4.901 -2.059 0.684 1.00 0.00 N ATOM 357 CA LEU A 26 -3.951 -1.116 0.105 1.00 0.00 C ATOM 358 C LEU A 26 -4.584 0.262 -0.059 1.00 0.00 C ATOM 359 O LEU A 26 -4.135 1.238 0.543 1.00 0.00 O ATOM 360 CB LEU A 26 -3.457 -1.627 -1.250 1.00 0.00 C ATOM 361 CG LEU A 26 -2.811 -0.586 -2.165 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.606 0.046 -1.487 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.410 -1.217 -3.490 1.00 0.00 C ATOM 0 H LEU A 26 -4.842 -3.004 0.304 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.103 -1.028 0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.735 -2.424 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.301 -2.072 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.542 0.198 -2.365 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.159 0.784 -2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.922 0.534 -0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.872 -0.726 -1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.952 -0.462 -4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.696 -2.021 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.294 -1.621 -3.983 1.00 0.00 H new ATOM 375 N VAL A 27 -5.630 0.335 -0.876 1.00 0.00 N ATOM 376 CA VAL A 27 -6.326 1.593 -1.117 1.00 0.00 C ATOM 377 C VAL A 27 -6.500 2.381 0.177 1.00 0.00 C ATOM 378 O VAL A 27 -6.311 3.597 0.204 1.00 0.00 O ATOM 379 CB VAL A 27 -7.710 1.356 -1.750 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.331 2.674 -2.187 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.601 0.394 -2.924 1.00 0.00 C ATOM 0 H VAL A 27 -6.014 -0.463 -1.382 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.711 2.168 -1.810 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.361 0.907 -1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.308 2.486 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.446 3.327 -1.322 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.685 3.155 -2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.588 0.238 -3.359 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.934 0.813 -3.677 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.202 -0.559 -2.577 1.00 0.00 H new ATOM 391 N ILE A 28 -6.861 1.680 1.246 1.00 0.00 N ATOM 392 CA ILE A 28 -7.058 2.314 2.544 1.00 0.00 C ATOM 393 C ILE A 28 -5.752 2.893 3.077 1.00 0.00 C ATOM 394 O ILE A 28 -5.732 3.983 3.650 1.00 0.00 O ATOM 395 CB ILE A 28 -7.625 1.321 3.575 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.934 0.714 3.065 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.842 2.012 4.913 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.330 -0.558 3.781 1.00 0.00 C ATOM 0 H ILE A 28 -7.023 0.673 1.239 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.776 3.120 2.396 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.904 0.516 3.716 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.733 1.447 3.176 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.838 0.506 1.999 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.243 1.297 5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.892 2.401 5.280 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.546 2.834 4.788 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.267 -0.932 3.368 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.550 -1.308 3.649 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.459 -0.352 4.844 1.00 0.00 H new ATOM 410 N HIS A 29 -4.662 2.157 2.883 1.00 0.00 N ATOM 411 CA HIS A 29 -3.350 2.598 3.343 1.00 0.00 C ATOM 412 C HIS A 29 -2.917 3.867 2.613 1.00 0.00 C ATOM 413 O HIS A 29 -2.581 4.870 3.242 1.00 0.00 O ATOM 414 CB HIS A 29 -2.314 1.495 3.130 1.00 0.00 C ATOM 415 CG HIS A 29 -0.898 1.977 3.218 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.144 1.890 4.369 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.099 2.552 2.289 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.057 2.392 4.145 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.110 2.801 2.890 1.00 0.00 N ATOM 0 H HIS A 29 -4.661 1.253 2.411 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.421 2.818 4.408 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.470 0.713 3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.474 1.041 2.152 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.363 2.774 1.266 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.859 2.457 4.865 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.918 3.232 2.440 1.00 0.00 H new ATOM 427 N GLN A 30 -2.928 3.813 1.285 1.00 0.00 N ATOM 428 CA GLN A 30 -2.535 4.957 0.472 1.00 0.00 C ATOM 429 C GLN A 30 -3.037 6.260 1.086 1.00 0.00 C ATOM 430 O GLN A 30 -2.455 7.323 0.872 1.00 0.00 O ATOM 431 CB GLN A 30 -3.077 4.808 -0.951 1.00 0.00 C ATOM 432 CG GLN A 30 -2.345 3.760 -1.774 1.00 0.00 C ATOM 433 CD GLN A 30 -2.602 3.901 -3.261 1.00 0.00 C ATOM 434 OE1 GLN A 30 -1.729 4.334 -4.015 1.00 0.00 O ATOM 435 NE2 GLN A 30 -3.803 3.536 -3.692 1.00 0.00 N ATOM 0 H GLN A 30 -3.205 2.990 0.750 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.446 4.989 0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.134 4.547 -0.903 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.009 5.770 -1.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.274 3.838 -1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.654 2.767 -1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.496 3.183 -3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.033 3.609 -4.683 1.00 0.00 H new ATOM 444 N ARG A 31 -4.122 6.169 1.848 1.00 0.00 N ATOM 445 CA ARG A 31 -4.704 7.341 2.491 1.00 0.00 C ATOM 446 C ARG A 31 -3.693 8.010 3.418 1.00 0.00 C ATOM 447 O ARG A 31 -3.408 9.201 3.287 1.00 0.00 O ATOM 448 CB ARG A 31 -5.954 6.948 3.281 1.00 0.00 C ATOM 449 CG ARG A 31 -7.051 6.341 2.422 1.00 0.00 C ATOM 450 CD ARG A 31 -8.279 5.995 3.249 1.00 0.00 C ATOM 451 NE ARG A 31 -9.211 7.115 3.340 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.195 7.182 4.229 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.375 6.197 5.099 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.003 8.235 4.250 1.00 0.00 N ATOM 0 H ARG A 31 -4.616 5.296 2.035 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.983 8.051 1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.674 6.234 4.056 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.346 7.830 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.327 7.042 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.676 5.442 1.932 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.785 5.138 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.969 5.699 4.251 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.100 7.889 2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.757 5.386 5.086 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.132 6.251 5.781 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.869 8.994 3.582 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.758 8.285 4.934 1.00 0.00 H new ATOM 468 N ILE A 32 -3.155 7.236 4.356 1.00 0.00 N ATOM 469 CA ILE A 32 -2.177 7.754 5.304 1.00 0.00 C ATOM 470 C ILE A 32 -1.271 8.791 4.648 1.00 0.00 C ATOM 471 O ILE A 32 -0.813 9.731 5.299 1.00 0.00 O ATOM 472 CB ILE A 32 -1.306 6.625 5.887 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.261 6.177 4.863 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.176 5.452 6.313 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.578 5.007 5.329 1.00 0.00 C ATOM 0 H ILE A 32 -3.380 6.249 4.479 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.739 8.224 6.112 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.785 7.004 6.766 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.766 5.906 3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.396 7.017 4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.547 4.662 6.723 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.885 5.782 7.072 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.721 5.070 5.449 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.297 4.743 4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.111 5.281 6.240 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.069 4.153 5.530 1.00 0.00 H new ATOM 487 N HIS A 33 -1.019 8.616 3.355 1.00 0.00 N ATOM 488 CA HIS A 33 -0.170 9.539 2.609 1.00 0.00 C ATOM 489 C HIS A 33 -0.921 10.827 2.288 1.00 0.00 C ATOM 490 O HIS A 33 -0.421 11.927 2.530 1.00 0.00 O ATOM 491 CB HIS A 33 0.320 8.884 1.318 1.00 0.00 C ATOM 492 CG HIS A 33 1.215 7.705 1.546 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.377 7.775 2.286 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.113 6.422 1.128 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.952 6.585 2.312 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.204 5.746 1.617 1.00 0.00 N ATOM 0 H HIS A 33 -1.390 7.844 2.802 1.00 0.00 H new ATOM 0 HA HIS A 33 0.691 9.786 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.542 8.567 0.731 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.854 9.626 0.724 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.736 8.614 2.742 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.321 6.007 0.522 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.876 6.340 2.815 1.00 0.00 H new