USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 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 100:sc= -0.849 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= -1.19 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.51 K(o=-7.1,f=-13!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.52 K(o=-7.1,f=-11) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.505) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00913) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.965 K(o=-0.96,f=-1.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -152:sc= 0 (180deg=-0.964) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.860 -7.355 -1.650 1.00 0.00 N ATOM 106 CA LYS A 11 -8.387 -6.110 -2.197 1.00 0.00 C ATOM 107 C LYS A 11 -7.874 -5.878 -3.614 1.00 0.00 C ATOM 108 O LYS A 11 -6.785 -6.318 -3.985 1.00 0.00 O ATOM 109 CB LYS A 11 -7.999 -4.931 -1.302 1.00 0.00 C ATOM 110 CG LYS A 11 -8.425 -5.099 0.146 1.00 0.00 C ATOM 111 CD LYS A 11 -9.829 -5.670 0.251 1.00 0.00 C ATOM 112 CE LYS A 11 -10.850 -4.770 -0.428 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.212 -4.942 0.149 1.00 0.00 N ATOM 0 HA LYS A 11 -9.474 -6.189 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.918 -4.797 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.447 -4.021 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.724 -5.758 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.385 -4.135 0.652 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.855 -6.660 -0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.094 -5.795 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.541 -3.730 -0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.877 -4.992 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.798 -4.118 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.647 -5.803 -0.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.143 -5.025 1.183 1.00 0.00 H new ATOM 127 N PRO A 12 -8.673 -5.169 -4.425 1.00 0.00 N ATOM 128 CA PRO A 12 -8.318 -4.861 -5.814 1.00 0.00 C ATOM 129 C PRO A 12 -7.170 -3.862 -5.911 1.00 0.00 C ATOM 130 O PRO A 12 -6.427 -3.849 -6.893 1.00 0.00 O ATOM 131 CB PRO A 12 -9.603 -4.255 -6.382 1.00 0.00 C ATOM 132 CG PRO A 12 -10.317 -3.702 -5.198 1.00 0.00 C ATOM 133 CD PRO A 12 -9.984 -4.614 -4.050 1.00 0.00 C ATOM 0 HA PRO A 12 -7.973 -5.744 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.384 -3.476 -7.112 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.205 -5.008 -6.891 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.996 -2.681 -4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.393 -3.669 -5.371 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.935 -4.071 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.732 -5.397 -3.929 1.00 0.00 H new ATOM 141 N PHE A 13 -7.029 -3.028 -4.886 1.00 0.00 N ATOM 142 CA PHE A 13 -5.971 -2.025 -4.857 1.00 0.00 C ATOM 143 C PHE A 13 -4.747 -2.548 -4.111 1.00 0.00 C ATOM 144 O PHE A 13 -4.869 -3.190 -3.068 1.00 0.00 O ATOM 145 CB PHE A 13 -6.475 -0.741 -4.195 1.00 0.00 C ATOM 146 CG PHE A 13 -7.856 -0.343 -4.632 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.972 -0.816 -3.961 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.037 0.505 -5.713 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.244 -0.452 -4.362 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.307 0.872 -6.118 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.411 0.394 -5.441 1.00 0.00 C ATOM 0 H PHE A 13 -7.634 -3.027 -4.065 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.683 -1.807 -5.885 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.469 -0.873 -3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.783 0.070 -4.421 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.847 -1.476 -3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.177 0.883 -6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.106 -0.829 -3.832 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.435 1.532 -6.963 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.404 0.681 -5.755 1.00 0.00 H new ATOM 161 N ARG A 14 -3.567 -2.269 -4.655 1.00 0.00 N ATOM 162 CA ARG A 14 -2.320 -2.713 -4.044 1.00 0.00 C ATOM 163 C ARG A 14 -1.186 -1.738 -4.352 1.00 0.00 C ATOM 164 O ARG A 14 -1.034 -1.286 -5.488 1.00 0.00 O ATOM 165 CB ARG A 14 -1.953 -4.112 -4.541 1.00 0.00 C ATOM 166 CG ARG A 14 -0.769 -4.726 -3.811 1.00 0.00 C ATOM 167 CD ARG A 14 -0.438 -6.108 -4.352 1.00 0.00 C ATOM 168 NE ARG A 14 0.626 -6.755 -3.588 1.00 0.00 N ATOM 169 CZ ARG A 14 0.793 -8.071 -3.530 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.029 -8.877 -4.188 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.785 -8.584 -2.812 1.00 0.00 N ATOM 0 H ARG A 14 -3.448 -1.738 -5.518 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.465 -2.745 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.817 -4.767 -4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.727 -4.062 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.100 -4.076 -3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.992 -4.795 -2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.332 -6.731 -4.327 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.136 -6.026 -5.396 1.00 0.00 H new ATOM 0 HE ARG A 14 1.276 -6.163 -3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.792 -8.486 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.102 -9.887 -4.141 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.419 -7.967 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.913 -9.595 -2.768 1.00 0.00 H new ATOM 185 N CYS A 15 -0.394 -1.419 -3.335 1.00 0.00 N ATOM 186 CA CYS A 15 0.725 -0.498 -3.495 1.00 0.00 C ATOM 187 C CYS A 15 1.975 -1.238 -3.962 1.00 0.00 C ATOM 188 O CYS A 15 2.528 -2.064 -3.236 1.00 0.00 O ATOM 189 CB CYS A 15 1.009 0.226 -2.178 1.00 0.00 C ATOM 190 SG CYS A 15 2.420 1.377 -2.252 1.00 0.00 S ATOM 0 H CYS A 15 -0.506 -1.785 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 15 0.454 0.236 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.118 0.779 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.199 -0.515 -1.402 1.00 0.00 H new ATOM 0 HG CYS A 15 1.982 2.592 -2.396 1.00 0.00 H new ATOM 195 N ASP A 16 2.415 -0.935 -5.179 1.00 0.00 N ATOM 196 CA ASP A 16 3.601 -1.569 -5.743 1.00 0.00 C ATOM 197 C ASP A 16 4.872 -0.908 -5.220 1.00 0.00 C ATOM 198 O ASP A 16 5.819 -0.676 -5.972 1.00 0.00 O ATOM 199 CB ASP A 16 3.565 -1.498 -7.270 1.00 0.00 C ATOM 200 CG ASP A 16 3.586 -0.071 -7.784 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.672 0.545 -7.779 1.00 0.00 O ATOM 202 OD2 ASP A 16 2.516 0.429 -8.190 1.00 0.00 O ATOM 0 H ASP A 16 1.968 -0.254 -5.793 1.00 0.00 H new ATOM 0 HA ASP A 16 3.605 -2.615 -5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.419 -2.040 -7.676 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.668 -1.999 -7.633 1.00 0.00 H new ATOM 207 N THR A 17 4.886 -0.605 -3.925 1.00 0.00 N ATOM 208 CA THR A 17 6.039 0.032 -3.302 1.00 0.00 C ATOM 209 C THR A 17 6.392 -0.642 -1.981 1.00 0.00 C ATOM 210 O THR A 17 7.532 -1.055 -1.768 1.00 0.00 O ATOM 211 CB THR A 17 5.785 1.530 -3.048 1.00 0.00 C ATOM 212 OG1 THR A 17 5.258 2.144 -4.230 1.00 0.00 O ATOM 213 CG2 THR A 17 7.068 2.234 -2.634 1.00 0.00 C ATOM 0 H THR A 17 4.111 -0.791 -3.288 1.00 0.00 H new ATOM 0 HA THR A 17 6.872 -0.075 -3.996 1.00 0.00 H new ATOM 0 HB THR A 17 5.062 1.621 -2.238 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.098 3.096 -4.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.864 3.290 -2.460 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.451 1.783 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.810 2.134 -3.426 1.00 0.00 H new ATOM 221 N CYS A 18 5.406 -0.752 -1.096 1.00 0.00 N ATOM 222 CA CYS A 18 5.612 -1.378 0.205 1.00 0.00 C ATOM 223 C CYS A 18 4.766 -2.640 0.341 1.00 0.00 C ATOM 224 O CYS A 18 4.570 -3.152 1.444 1.00 0.00 O ATOM 225 CB CYS A 18 5.267 -0.395 1.326 1.00 0.00 C ATOM 226 SG CYS A 18 3.548 0.206 1.285 1.00 0.00 S ATOM 0 H CYS A 18 4.456 -0.416 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 18 6.663 -1.657 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.449 -0.877 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.941 0.460 1.266 1.00 0.00 H new ATOM 0 HG CYS A 18 3.227 0.519 0.065 1.00 0.00 H new ATOM 231 N ASP A 19 4.269 -3.137 -0.786 1.00 0.00 N ATOM 232 CA ASP A 19 3.445 -4.340 -0.793 1.00 0.00 C ATOM 233 C ASP A 19 2.229 -4.172 0.114 1.00 0.00 C ATOM 234 O ASP A 19 1.957 -5.016 0.968 1.00 0.00 O ATOM 235 CB ASP A 19 4.267 -5.550 -0.345 1.00 0.00 C ATOM 236 CG ASP A 19 3.755 -6.849 -0.935 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.945 -7.062 -2.151 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.165 -7.651 -0.182 1.00 0.00 O ATOM 0 H ASP A 19 4.422 -2.725 -1.707 1.00 0.00 H new ATOM 0 HA ASP A 19 3.096 -4.505 -1.812 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.307 -5.407 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.248 -5.616 0.743 1.00 0.00 H new ATOM 243 N LYS A 20 1.502 -3.077 -0.078 1.00 0.00 N ATOM 244 CA LYS A 20 0.315 -2.797 0.721 1.00 0.00 C ATOM 245 C LYS A 20 -0.950 -2.919 -0.122 1.00 0.00 C ATOM 246 O LYS A 20 -0.883 -3.161 -1.327 1.00 0.00 O ATOM 247 CB LYS A 20 0.403 -1.394 1.328 1.00 0.00 C ATOM 248 CG LYS A 20 1.021 -1.369 2.715 1.00 0.00 C ATOM 249 CD LYS A 20 0.708 -0.071 3.441 1.00 0.00 C ATOM 250 CE LYS A 20 0.885 -0.218 4.945 1.00 0.00 C ATOM 251 NZ LYS A 20 -0.263 -0.929 5.571 1.00 0.00 N ATOM 0 H LYS A 20 1.714 -2.368 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 20 0.267 -3.532 1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.990 -0.757 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.598 -0.965 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.647 -2.212 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.101 -1.491 2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.361 0.720 3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.316 0.232 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.806 -0.764 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.991 0.768 5.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.155 -0.920 6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.150 -0.452 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.288 -1.913 5.234 1.00 0.00 H new ATOM 265 N SER A 21 -2.102 -2.749 0.519 1.00 0.00 N ATOM 266 CA SER A 21 -3.383 -2.843 -0.172 1.00 0.00 C ATOM 267 C SER A 21 -4.450 -2.025 0.548 1.00 0.00 C ATOM 268 O SER A 21 -4.442 -1.915 1.775 1.00 0.00 O ATOM 269 CB SER A 21 -3.825 -4.304 -0.273 1.00 0.00 C ATOM 270 OG SER A 21 -3.685 -4.967 0.971 1.00 0.00 O ATOM 0 H SER A 21 -2.175 -2.545 1.516 1.00 0.00 H new ATOM 0 HA SER A 21 -3.257 -2.439 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.864 -4.351 -0.599 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.230 -4.815 -1.030 1.00 0.00 H new ATOM 0 HG SER A 21 -3.976 -5.898 0.880 1.00 0.00 H new ATOM 276 N PHE A 22 -5.368 -1.453 -0.223 1.00 0.00 N ATOM 277 CA PHE A 22 -6.443 -0.644 0.340 1.00 0.00 C ATOM 278 C PHE A 22 -7.795 -1.064 -0.228 1.00 0.00 C ATOM 279 O PHE A 22 -7.867 -1.869 -1.156 1.00 0.00 O ATOM 280 CB PHE A 22 -6.196 0.839 0.055 1.00 0.00 C ATOM 281 CG PHE A 22 -4.888 1.344 0.594 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.687 0.878 0.082 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.859 2.283 1.612 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.482 1.340 0.577 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.657 2.749 2.110 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.467 2.278 1.591 1.00 0.00 C ATOM 0 H PHE A 22 -5.389 -1.534 -1.240 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.457 -0.803 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.223 1.003 -1.022 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.008 1.424 0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.693 0.146 -0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.787 2.655 2.021 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.553 0.968 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.648 3.481 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.526 2.642 1.977 1.00 0.00 H new ATOM 296 N ARG A 23 -8.865 -0.513 0.337 1.00 0.00 N ATOM 297 CA ARG A 23 -10.215 -0.832 -0.111 1.00 0.00 C ATOM 298 C ARG A 23 -10.773 0.283 -0.991 1.00 0.00 C ATOM 299 O ARG A 23 -11.594 0.036 -1.874 1.00 0.00 O ATOM 300 CB ARG A 23 -11.135 -1.056 1.091 1.00 0.00 C ATOM 301 CG ARG A 23 -10.609 -2.086 2.077 1.00 0.00 C ATOM 302 CD ARG A 23 -11.637 -2.405 3.151 1.00 0.00 C ATOM 303 NE ARG A 23 -12.843 -3.010 2.592 1.00 0.00 N ATOM 304 CZ ARG A 23 -13.652 -3.807 3.280 1.00 0.00 C ATOM 305 NH1 ARG A 23 -13.386 -4.094 4.546 1.00 0.00 N ATOM 306 NH2 ARG A 23 -14.731 -4.319 2.701 1.00 0.00 N ATOM 0 H ARG A 23 -8.823 0.156 1.106 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.168 -1.748 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.278 -0.108 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.114 -1.374 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.343 -2.999 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.698 -1.712 2.544 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.198 -3.082 3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.903 -1.491 3.682 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.077 -2.809 1.620 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.558 -3.702 4.995 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.009 -4.707 5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.939 -4.100 1.727 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.352 -4.931 3.230 1.00 0.00 H new ATOM 320 N GLN A 24 -10.322 1.508 -0.743 1.00 0.00 N ATOM 321 CA GLN A 24 -10.777 2.660 -1.512 1.00 0.00 C ATOM 322 C GLN A 24 -9.678 3.160 -2.444 1.00 0.00 C ATOM 323 O GLN A 24 -8.555 3.420 -2.013 1.00 0.00 O ATOM 324 CB GLN A 24 -11.218 3.784 -0.574 1.00 0.00 C ATOM 325 CG GLN A 24 -12.047 3.303 0.606 1.00 0.00 C ATOM 326 CD GLN A 24 -12.362 4.412 1.589 1.00 0.00 C ATOM 327 OE1 GLN A 24 -12.328 5.593 1.243 1.00 0.00 O ATOM 328 NE2 GLN A 24 -12.672 4.038 2.825 1.00 0.00 N ATOM 0 H GLN A 24 -9.642 1.728 -0.016 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.628 2.348 -2.118 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.334 4.301 -0.200 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.797 4.513 -1.141 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.979 2.873 0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.510 2.507 1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.688 3.048 3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.894 4.741 3.530 1.00 0.00 H new ATOM 337 N ARG A 25 -10.010 3.293 -3.724 1.00 0.00 N ATOM 338 CA ARG A 25 -9.051 3.761 -4.718 1.00 0.00 C ATOM 339 C ARG A 25 -8.409 5.073 -4.277 1.00 0.00 C ATOM 340 O ARG A 25 -7.232 5.319 -4.540 1.00 0.00 O ATOM 341 CB ARG A 25 -9.737 3.946 -6.073 1.00 0.00 C ATOM 342 CG ARG A 25 -8.768 4.015 -7.242 1.00 0.00 C ATOM 343 CD ARG A 25 -9.495 4.271 -8.553 1.00 0.00 C ATOM 344 NE ARG A 25 -10.278 3.115 -8.979 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.293 3.190 -9.833 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.645 4.359 -10.349 1.00 0.00 N ATOM 347 NH2 ARG A 25 -11.958 2.093 -10.173 1.00 0.00 N ATOM 0 H ARG A 25 -10.936 3.083 -4.097 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.269 3.008 -4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.431 3.121 -6.235 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.330 4.861 -6.049 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.041 4.808 -7.067 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.211 3.081 -7.310 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.153 5.133 -8.440 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.770 4.523 -9.327 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.033 2.200 -8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.136 5.204 -10.091 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.425 4.413 -11.004 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.690 1.191 -9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.737 2.152 -10.829 1.00 0.00 H new ATOM 361 N SER A 26 -9.191 5.913 -3.607 1.00 0.00 N ATOM 362 CA SER A 26 -8.700 7.202 -3.134 1.00 0.00 C ATOM 363 C SER A 26 -7.746 7.022 -1.957 1.00 0.00 C ATOM 364 O SER A 26 -6.967 7.918 -1.632 1.00 0.00 O ATOM 365 CB SER A 26 -9.871 8.098 -2.722 1.00 0.00 C ATOM 366 OG SER A 26 -9.414 9.369 -2.294 1.00 0.00 O ATOM 0 H SER A 26 -10.167 5.724 -3.379 1.00 0.00 H new ATOM 0 HA SER A 26 -8.157 7.677 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.555 8.218 -3.562 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.433 7.621 -1.919 1.00 0.00 H new ATOM 0 HG SER A 26 -10.181 9.923 -2.038 1.00 0.00 H new ATOM 372 N ALA A 27 -7.812 5.856 -1.323 1.00 0.00 N ATOM 373 CA ALA A 27 -6.953 5.555 -0.185 1.00 0.00 C ATOM 374 C ALA A 27 -5.575 5.092 -0.644 1.00 0.00 C ATOM 375 O ALA A 27 -4.566 5.371 0.006 1.00 0.00 O ATOM 376 CB ALA A 27 -7.599 4.499 0.700 1.00 0.00 C ATOM 0 H ALA A 27 -8.452 5.104 -1.579 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.826 6.470 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.946 4.284 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.557 4.867 1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.757 3.588 0.123 1.00 0.00 H new ATOM 382 N LEU A 28 -5.538 4.384 -1.767 1.00 0.00 N ATOM 383 CA LEU A 28 -4.282 3.881 -2.313 1.00 0.00 C ATOM 384 C LEU A 28 -3.622 4.924 -3.210 1.00 0.00 C ATOM 385 O LEU A 28 -2.434 5.213 -3.072 1.00 0.00 O ATOM 386 CB LEU A 28 -4.525 2.594 -3.103 1.00 0.00 C ATOM 387 CG LEU A 28 -3.496 2.265 -4.184 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.369 1.421 -3.609 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.158 1.547 -5.352 1.00 0.00 C ATOM 0 H LEU A 28 -6.363 4.145 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.612 3.668 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.562 1.762 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.507 2.659 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.073 3.200 -4.551 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.646 1.197 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.876 1.970 -2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.776 0.490 -3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.410 1.321 -6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.609 0.619 -5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.930 2.186 -5.782 1.00 0.00 H new ATOM 401 N ASN A 29 -4.402 5.487 -4.127 1.00 0.00 N ATOM 402 CA ASN A 29 -3.893 6.500 -5.045 1.00 0.00 C ATOM 403 C ASN A 29 -3.189 7.619 -4.285 1.00 0.00 C ATOM 404 O ASN A 29 -2.290 8.272 -4.813 1.00 0.00 O ATOM 405 CB ASN A 29 -5.035 7.077 -5.883 1.00 0.00 C ATOM 406 CG ASN A 29 -5.435 6.162 -7.025 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.795 5.139 -7.268 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.499 6.527 -7.730 1.00 0.00 N ATOM 0 H ASN A 29 -5.388 5.259 -4.254 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.169 6.024 -5.707 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.899 7.253 -5.242 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.734 8.045 -6.285 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.817 5.951 -8.509 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.999 7.384 -7.492 1.00 0.00 H new ATOM 415 N SER A 30 -3.604 7.834 -3.040 1.00 0.00 N ATOM 416 CA SER A 30 -3.015 8.876 -2.207 1.00 0.00 C ATOM 417 C SER A 30 -1.838 8.330 -1.405 1.00 0.00 C ATOM 418 O SER A 30 -0.844 9.024 -1.190 1.00 0.00 O ATOM 419 CB SER A 30 -4.067 9.456 -1.260 1.00 0.00 C ATOM 420 OG SER A 30 -3.508 10.458 -0.429 1.00 0.00 O ATOM 0 H SER A 30 -4.346 7.300 -2.586 1.00 0.00 H new ATOM 0 HA SER A 30 -2.650 9.667 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.890 9.876 -1.839 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.485 8.660 -0.644 1.00 0.00 H new ATOM 0 HG SER A 30 -4.201 10.814 0.166 1.00 0.00 H new ATOM 426 N HIS A 31 -1.958 7.082 -0.965 1.00 0.00 N ATOM 427 CA HIS A 31 -0.904 6.441 -0.187 1.00 0.00 C ATOM 428 C HIS A 31 0.387 6.345 -0.996 1.00 0.00 C ATOM 429 O HIS A 31 1.483 6.466 -0.449 1.00 0.00 O ATOM 430 CB HIS A 31 -1.345 5.047 0.258 1.00 0.00 C ATOM 431 CG HIS A 31 -0.210 4.165 0.679 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.281 4.135 1.967 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.529 3.277 -0.025 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.275 3.267 2.036 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.445 2.732 0.841 1.00 0.00 N ATOM 0 H HIS A 31 -2.774 6.494 -1.134 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.715 7.053 0.695 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.046 5.144 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.883 4.567 -0.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.419 3.041 -1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.851 3.035 2.920 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.143 2.028 0.600 1.00 0.00 H new ATOM 443 N ARG A 32 0.247 6.126 -2.299 1.00 0.00 N ATOM 444 CA ARG A 32 1.402 6.011 -3.182 1.00 0.00 C ATOM 445 C ARG A 32 2.189 7.318 -3.220 1.00 0.00 C ATOM 446 O ARG A 32 3.376 7.329 -3.542 1.00 0.00 O ATOM 447 CB ARG A 32 0.954 5.631 -4.595 1.00 0.00 C ATOM 448 CG ARG A 32 0.297 4.263 -4.678 1.00 0.00 C ATOM 449 CD ARG A 32 -0.115 3.929 -6.103 1.00 0.00 C ATOM 450 NE ARG A 32 -0.796 2.639 -6.188 1.00 0.00 N ATOM 451 CZ ARG A 32 -0.992 1.985 -7.327 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.561 2.497 -8.472 1.00 0.00 N ATOM 453 NH2 ARG A 32 -1.620 0.817 -7.323 1.00 0.00 N ATOM 0 H ARG A 32 -0.654 6.025 -2.767 1.00 0.00 H new ATOM 0 HA ARG A 32 2.051 5.227 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.255 6.383 -4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.818 5.651 -5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.987 3.504 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.579 4.239 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.772 4.711 -6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.768 3.916 -6.742 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.140 2.218 -5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.078 3.395 -8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.713 1.993 -9.345 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.953 0.420 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.770 0.316 -8.199 1.00 0.00 H new ATOM 467 N MET A 33 1.518 8.417 -2.891 1.00 0.00 N ATOM 468 CA MET A 33 2.154 9.729 -2.887 1.00 0.00 C ATOM 469 C MET A 33 3.214 9.815 -1.793 1.00 0.00 C ATOM 470 O MET A 33 4.301 10.351 -2.011 1.00 0.00 O ATOM 471 CB MET A 33 1.108 10.827 -2.688 1.00 0.00 C ATOM 472 CG MET A 33 0.075 10.891 -3.801 1.00 0.00 C ATOM 473 SD MET A 33 -0.721 12.505 -3.917 1.00 0.00 S ATOM 474 CE MET A 33 -2.319 12.047 -4.585 1.00 0.00 C ATOM 0 H MET A 33 0.534 8.425 -2.624 1.00 0.00 H new ATOM 0 HA MET A 33 2.640 9.873 -3.852 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.598 10.664 -1.739 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.613 11.790 -2.617 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.555 10.658 -4.751 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.684 10.127 -3.632 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.724 12.878 -5.163 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.207 11.176 -5.231 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.000 11.808 -3.768 1.00 0.00 H new ATOM 484 N ILE A 34 2.890 9.286 -0.618 1.00 0.00 N ATOM 485 CA ILE A 34 3.815 9.304 0.508 1.00 0.00 C ATOM 486 C ILE A 34 5.173 8.733 0.113 1.00 0.00 C ATOM 487 O ILE A 34 6.201 9.091 0.690 1.00 0.00 O ATOM 488 CB ILE A 34 3.263 8.504 1.703 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.630 7.025 1.568 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.754 8.674 1.802 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.734 6.104 2.366 1.00 0.00 C ATOM 0 H ILE A 34 1.994 8.840 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 34 3.933 10.347 0.802 1.00 0.00 H new ATOM 0 HB ILE A 34 3.714 8.888 2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.584 6.742 0.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.662 6.884 1.891 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.378 8.103 2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.515 9.729 1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.286 8.313 0.886 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.053 5.072 2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.799 6.360 3.424 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.704 6.216 2.028 1.00 0.00 H new ATOM 503 N HIS A 35 5.171 7.845 -0.876 1.00 0.00 N ATOM 504 CA HIS A 35 6.404 7.227 -1.351 1.00 0.00 C ATOM 505 C HIS A 35 7.141 8.153 -2.313 1.00 0.00 C ATOM 506 O HIS A 35 8.348 8.023 -2.516 1.00 0.00 O ATOM 507 CB HIS A 35 6.099 5.895 -2.038 1.00 0.00 C ATOM 508 CG HIS A 35 5.449 4.891 -1.137 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.913 4.604 0.129 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.362 4.106 -1.325 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.141 3.685 0.681 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.192 3.366 -0.181 1.00 0.00 N ATOM 0 H HIS A 35 4.330 7.537 -1.364 1.00 0.00 H new ATOM 0 HA HIS A 35 7.046 7.044 -0.489 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.449 6.078 -2.894 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.027 5.475 -2.426 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.726 5.034 0.571 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.744 4.069 -2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.265 3.266 1.669 1.00 0.00 H new