USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot -165:sc= -4.38! USER MOD Set 1.2: A 14 MET CE :methyl -150:sc= -4.69! (180deg=-1.25) USER MOD Set 1.3: A 15 CYS SG : rot -105:sc= -1.12 USER MOD Set 1.4: A 28 HIS : no HE2:sc= -0.661 K(o=-12,f=-14) USER MOD Set 1.5: A 32 HIS : no HE2:sc= -1.47 K(o=-12,f=-14) USER MOD Single : A 9 THR OG1 : rot 30:sc= 0.138 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -1.75 F(o=-2.7!,f=-1.7) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00466) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0428 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.555) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -160:sc= -0.0338 (180deg=-0.346) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -9.680 -8.658 -6.068 1.00 0.00 N ATOM 89 CA THR A 9 -9.412 -8.057 -4.768 1.00 0.00 C ATOM 90 C THR A 9 -8.125 -7.241 -4.795 1.00 0.00 C ATOM 91 O THR A 9 -7.079 -7.726 -5.227 1.00 0.00 O ATOM 92 CB THR A 9 -9.304 -9.127 -3.665 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.453 -9.981 -3.697 1.00 0.00 O ATOM 94 CG2 THR A 9 -9.184 -8.481 -2.293 1.00 0.00 C ATOM 0 HA THR A 9 -10.252 -7.400 -4.545 1.00 0.00 H new ATOM 0 HB THR A 9 -8.407 -9.718 -3.850 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.796 -10.033 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.109 -9.257 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.292 -7.855 -2.262 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.065 -7.868 -2.101 1.00 0.00 H new ATOM 102 N HIS A 10 -8.208 -5.998 -4.330 1.00 0.00 N ATOM 103 CA HIS A 10 -7.048 -5.114 -4.300 1.00 0.00 C ATOM 104 C HIS A 10 -5.892 -5.760 -3.543 1.00 0.00 C ATOM 105 O HIS A 10 -5.873 -5.774 -2.312 1.00 0.00 O ATOM 106 CB HIS A 10 -7.415 -3.779 -3.652 1.00 0.00 C ATOM 107 CG HIS A 10 -8.546 -3.072 -4.334 1.00 0.00 C ATOM 108 ND1 HIS A 10 -9.863 -3.008 -4.029 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -8.382 -2.319 -5.478 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -10.465 -2.225 -4.983 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -9.550 -1.822 -5.845 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.066 -5.581 -3.969 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.731 -4.936 -5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.682 -3.952 -2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.539 -3.131 -3.654 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -10.323 -3.458 -3.238 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.446 -2.161 -5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -11.516 -1.979 -5.022 1.00 0.00 H new ATOM 119 N LEU A 11 -4.929 -6.294 -4.287 1.00 0.00 N ATOM 120 CA LEU A 11 -3.769 -6.943 -3.686 1.00 0.00 C ATOM 121 C LEU A 11 -2.489 -6.180 -4.013 1.00 0.00 C ATOM 122 O LEU A 11 -2.239 -5.832 -5.167 1.00 0.00 O ATOM 123 CB LEU A 11 -3.656 -8.387 -4.177 1.00 0.00 C ATOM 124 CG LEU A 11 -2.311 -9.074 -3.938 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.205 -9.552 -2.498 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.127 -10.236 -4.903 1.00 0.00 C ATOM 0 H LEU A 11 -4.929 -6.290 -5.307 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.903 -6.944 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.434 -8.977 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.865 -8.403 -5.247 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.517 -8.349 -4.118 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.241 -10.038 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.291 -8.699 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.006 -10.261 -2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.165 -10.713 -4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.926 -10.962 -4.755 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.158 -9.866 -5.928 1.00 0.00 H new ATOM 138 N CYS A 12 -1.680 -5.926 -2.989 1.00 0.00 N ATOM 139 CA CYS A 12 -0.425 -5.207 -3.167 1.00 0.00 C ATOM 140 C CYS A 12 0.680 -6.149 -3.636 1.00 0.00 C ATOM 141 O CYS A 12 0.769 -7.291 -3.186 1.00 0.00 O ATOM 142 CB CYS A 12 -0.011 -4.530 -1.858 1.00 0.00 C ATOM 143 SG CYS A 12 1.477 -3.489 -1.998 1.00 0.00 S ATOM 0 H CYS A 12 -1.872 -6.208 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.577 -4.445 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.838 -3.917 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.165 -5.297 -1.104 1.00 0.00 H new ATOM 0 HG CYS A 12 1.935 -3.225 -0.810 1.00 0.00 H new ATOM 148 N ASP A 13 1.519 -5.662 -4.543 1.00 0.00 N ATOM 149 CA ASP A 13 2.619 -6.459 -5.074 1.00 0.00 C ATOM 150 C ASP A 13 3.927 -6.118 -4.367 1.00 0.00 C ATOM 151 O ASP A 13 4.904 -6.861 -4.457 1.00 0.00 O ATOM 152 CB ASP A 13 2.764 -6.229 -6.579 1.00 0.00 C ATOM 153 CG ASP A 13 2.925 -4.763 -6.928 1.00 0.00 C ATOM 154 OD1 ASP A 13 1.941 -4.007 -6.786 1.00 0.00 O ATOM 155 OD2 ASP A 13 4.036 -4.371 -7.343 1.00 0.00 O ATOM 0 H ASP A 13 1.459 -4.719 -4.926 1.00 0.00 H new ATOM 0 HA ASP A 13 2.393 -7.510 -4.895 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.627 -6.784 -6.947 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.888 -6.627 -7.090 1.00 0.00 H new ATOM 160 N MET A 14 3.938 -4.990 -3.664 1.00 0.00 N ATOM 161 CA MET A 14 5.126 -4.551 -2.942 1.00 0.00 C ATOM 162 C MET A 14 5.381 -5.437 -1.726 1.00 0.00 C ATOM 163 O MET A 14 6.507 -5.874 -1.489 1.00 0.00 O ATOM 164 CB MET A 14 4.973 -3.094 -2.503 1.00 0.00 C ATOM 165 CG MET A 14 5.023 -2.104 -3.655 1.00 0.00 C ATOM 166 SD MET A 14 3.551 -2.174 -4.694 1.00 0.00 S ATOM 167 CE MET A 14 2.411 -1.180 -3.734 1.00 0.00 C ATOM 0 H MET A 14 3.137 -4.364 -3.579 1.00 0.00 H new ATOM 0 HA MET A 14 5.980 -4.632 -3.614 1.00 0.00 H new ATOM 0 HB2 MET A 14 4.025 -2.979 -1.977 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.763 -2.852 -1.792 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.135 -1.095 -3.258 1.00 0.00 H new ATOM 0 HG3 MET A 14 5.904 -2.306 -4.265 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.392 -1.529 -3.903 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.654 -1.268 -2.675 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.492 -0.137 -4.039 1.00 0.00 H new ATOM 177 N CYS A 15 4.328 -5.696 -0.958 1.00 0.00 N ATOM 178 CA CYS A 15 4.437 -6.529 0.234 1.00 0.00 C ATOM 179 C CYS A 15 3.578 -7.783 0.103 1.00 0.00 C ATOM 180 O CYS A 15 4.009 -8.883 0.445 1.00 0.00 O ATOM 181 CB CYS A 15 4.018 -5.737 1.474 1.00 0.00 C ATOM 182 SG CYS A 15 2.270 -5.223 1.472 1.00 0.00 S ATOM 0 H CYS A 15 3.389 -5.341 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 15 5.478 -6.834 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.206 -6.343 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.646 -4.850 1.555 1.00 0.00 H new ATOM 0 HG CYS A 15 2.191 -3.953 1.205 1.00 0.00 H new ATOM 187 N GLY A 16 2.358 -7.608 -0.397 1.00 0.00 N ATOM 188 CA GLY A 16 1.457 -8.733 -0.565 1.00 0.00 C ATOM 189 C GLY A 16 0.238 -8.639 0.331 1.00 0.00 C ATOM 190 O GLY A 16 -0.311 -9.656 0.755 1.00 0.00 O ATOM 0 H GLY A 16 1.978 -6.707 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.136 -8.785 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.992 -9.658 -0.350 1.00 0.00 H new ATOM 194 N LYS A 17 -0.187 -7.414 0.623 1.00 0.00 N ATOM 195 CA LYS A 17 -1.348 -7.190 1.476 1.00 0.00 C ATOM 196 C LYS A 17 -2.633 -7.177 0.653 1.00 0.00 C ATOM 197 O LYS A 17 -2.662 -6.661 -0.464 1.00 0.00 O ATOM 198 CB LYS A 17 -1.202 -5.868 2.233 1.00 0.00 C ATOM 199 CG LYS A 17 -0.449 -5.999 3.546 1.00 0.00 C ATOM 200 CD LYS A 17 -0.610 -4.758 4.407 1.00 0.00 C ATOM 201 CE LYS A 17 -1.846 -4.848 5.289 1.00 0.00 C ATOM 202 NZ LYS A 17 -1.680 -4.083 6.556 1.00 0.00 N ATOM 0 H LYS A 17 0.256 -6.561 0.281 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.405 -8.009 2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.684 -5.150 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.194 -5.461 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.813 -6.870 4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.609 -6.169 3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.275 -4.629 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.681 -3.877 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.709 -4.466 4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.052 -5.893 5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.543 -4.169 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.872 -4.464 7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.509 -3.081 6.337 1.00 0.00 H new ATOM 216 N LYS A 18 -3.694 -7.747 1.213 1.00 0.00 N ATOM 217 CA LYS A 18 -4.983 -7.800 0.533 1.00 0.00 C ATOM 218 C LYS A 18 -5.956 -6.790 1.133 1.00 0.00 C ATOM 219 O LYS A 18 -6.067 -6.668 2.353 1.00 0.00 O ATOM 220 CB LYS A 18 -5.574 -9.209 0.624 1.00 0.00 C ATOM 221 CG LYS A 18 -5.199 -10.102 -0.546 1.00 0.00 C ATOM 222 CD LYS A 18 -5.330 -11.573 -0.188 1.00 0.00 C ATOM 223 CE LYS A 18 -4.716 -12.463 -1.258 1.00 0.00 C ATOM 224 NZ LYS A 18 -4.469 -13.844 -0.756 1.00 0.00 N ATOM 0 H LYS A 18 -3.687 -8.179 2.137 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.823 -7.547 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.237 -9.676 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.660 -9.136 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.840 -9.875 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.175 -9.891 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.841 -11.761 0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.383 -11.826 -0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.380 -12.504 -2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.777 -12.027 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.050 -14.419 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.815 -13.808 0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.369 -14.270 -0.455 1.00 0.00 H new ATOM 238 N PHE A 19 -6.660 -6.068 0.267 1.00 0.00 N ATOM 239 CA PHE A 19 -7.624 -5.068 0.712 1.00 0.00 C ATOM 240 C PHE A 19 -8.937 -5.201 -0.054 1.00 0.00 C ATOM 241 O PHE A 19 -8.959 -5.652 -1.200 1.00 0.00 O ATOM 242 CB PHE A 19 -7.053 -3.661 0.528 1.00 0.00 C ATOM 243 CG PHE A 19 -5.682 -3.489 1.115 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.559 -3.910 0.421 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.515 -2.907 2.361 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.295 -3.754 0.958 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.253 -2.747 2.903 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.142 -3.172 2.201 1.00 0.00 C ATOM 0 H PHE A 19 -6.581 -6.157 -0.746 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.822 -5.236 1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.015 -3.429 -0.536 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.729 -2.940 0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.673 -4.366 -0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.380 -2.575 2.915 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.428 -4.087 0.406 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.136 -2.290 3.875 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.156 -3.049 2.623 1.00 0.00 H new ATOM 258 N LYS A 20 -10.032 -4.805 0.587 1.00 0.00 N ATOM 259 CA LYS A 20 -11.350 -4.878 -0.032 1.00 0.00 C ATOM 260 C LYS A 20 -11.711 -3.556 -0.702 1.00 0.00 C ATOM 261 O LYS A 20 -12.385 -3.534 -1.731 1.00 0.00 O ATOM 262 CB LYS A 20 -12.408 -5.238 1.014 1.00 0.00 C ATOM 263 CG LYS A 20 -13.732 -5.677 0.414 1.00 0.00 C ATOM 264 CD LYS A 20 -14.469 -6.638 1.331 1.00 0.00 C ATOM 265 CE LYS A 20 -15.930 -6.781 0.932 1.00 0.00 C ATOM 266 NZ LYS A 20 -16.080 -7.414 -0.407 1.00 0.00 N ATOM 0 H LYS A 20 -10.032 -4.430 1.536 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.323 -5.656 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.023 -6.037 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.579 -4.375 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.355 -4.802 0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.555 -6.155 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.985 -7.614 1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.405 -6.282 2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.453 -7.380 1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.402 -5.799 0.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.090 -7.524 -0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.632 -6.812 -1.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.623 -8.348 -0.403 1.00 0.00 H new ATOM 280 N SER A 21 -11.255 -2.456 -0.111 1.00 0.00 N ATOM 281 CA SER A 21 -11.532 -1.129 -0.650 1.00 0.00 C ATOM 282 C SER A 21 -10.273 -0.515 -1.255 1.00 0.00 C ATOM 283 O SER A 21 -9.157 -0.950 -0.971 1.00 0.00 O ATOM 284 CB SER A 21 -12.083 -0.215 0.446 1.00 0.00 C ATOM 285 OG SER A 21 -12.447 1.050 -0.080 1.00 0.00 O ATOM 0 H SER A 21 -10.693 -2.457 0.740 1.00 0.00 H new ATOM 0 HA SER A 21 -12.279 -1.232 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.951 -0.682 0.911 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.334 -0.086 1.227 1.00 0.00 H new ATOM 0 HG SER A 21 -12.798 1.615 0.640 1.00 0.00 H new ATOM 291 N LYS A 22 -10.461 0.500 -2.092 1.00 0.00 N ATOM 292 CA LYS A 22 -9.343 1.177 -2.738 1.00 0.00 C ATOM 293 C LYS A 22 -8.665 2.147 -1.775 1.00 0.00 C ATOM 294 O LYS A 22 -7.446 2.121 -1.608 1.00 0.00 O ATOM 295 CB LYS A 22 -9.824 1.928 -3.981 1.00 0.00 C ATOM 296 CG LYS A 22 -10.575 1.052 -4.969 1.00 0.00 C ATOM 297 CD LYS A 22 -11.432 1.880 -5.910 1.00 0.00 C ATOM 298 CE LYS A 22 -10.620 2.414 -7.080 1.00 0.00 C ATOM 299 NZ LYS A 22 -9.942 3.697 -6.745 1.00 0.00 N ATOM 0 H LYS A 22 -11.378 0.872 -2.339 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.616 0.421 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.471 2.749 -3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.964 2.372 -4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.864 0.462 -5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.206 0.348 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.255 1.271 -6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.875 2.712 -5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.874 1.675 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.275 2.563 -7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.842 4.272 -7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.509 4.217 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.000 3.499 -6.350 1.00 0.00 H new ATOM 313 N GLY A 23 -9.463 3.002 -1.143 1.00 0.00 N ATOM 314 CA GLY A 23 -8.922 3.967 -0.205 1.00 0.00 C ATOM 315 C GLY A 23 -7.973 3.335 0.794 1.00 0.00 C ATOM 316 O GLY A 23 -6.893 3.866 1.058 1.00 0.00 O ATOM 0 H GLY A 23 -10.475 3.043 -1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.398 4.749 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.741 4.447 0.330 1.00 0.00 H new ATOM 320 N THR A 24 -8.374 2.198 1.353 1.00 0.00 N ATOM 321 CA THR A 24 -7.553 1.494 2.330 1.00 0.00 C ATOM 322 C THR A 24 -6.210 1.093 1.732 1.00 0.00 C ATOM 323 O THR A 24 -5.157 1.340 2.322 1.00 0.00 O ATOM 324 CB THR A 24 -8.264 0.234 2.858 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.567 0.574 3.346 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.455 -0.418 3.969 1.00 0.00 C ATOM 0 H THR A 24 -9.264 1.744 1.145 1.00 0.00 H new ATOM 0 HA THR A 24 -7.388 2.183 3.159 1.00 0.00 H new ATOM 0 HB THR A 24 -8.359 -0.474 2.035 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.013 -0.233 3.678 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.977 -1.306 4.326 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.475 -0.703 3.586 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.333 0.287 4.792 1.00 0.00 H new ATOM 334 N LEU A 25 -6.251 0.474 0.558 1.00 0.00 N ATOM 335 CA LEU A 25 -5.036 0.038 -0.122 1.00 0.00 C ATOM 336 C LEU A 25 -4.175 1.234 -0.517 1.00 0.00 C ATOM 337 O LEU A 25 -2.948 1.142 -0.561 1.00 0.00 O ATOM 338 CB LEU A 25 -5.388 -0.783 -1.363 1.00 0.00 C ATOM 339 CG LEU A 25 -4.299 -0.886 -2.431 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.202 -1.840 -1.984 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.893 -1.338 -3.757 1.00 0.00 C ATOM 0 H LEU A 25 -7.113 0.262 0.056 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.467 -0.585 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.652 -1.791 -1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.278 -0.350 -1.820 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.859 0.102 -2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.436 -1.901 -2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.756 -1.474 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.627 -2.830 -1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.103 -1.406 -4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.360 -2.315 -3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.642 -0.617 -4.085 1.00 0.00 H new ATOM 353 N LYS A 26 -4.826 2.357 -0.802 1.00 0.00 N ATOM 354 CA LYS A 26 -4.122 3.573 -1.190 1.00 0.00 C ATOM 355 C LYS A 26 -3.226 4.067 -0.059 1.00 0.00 C ATOM 356 O LYS A 26 -2.005 4.121 -0.200 1.00 0.00 O ATOM 357 CB LYS A 26 -5.122 4.664 -1.578 1.00 0.00 C ATOM 358 CG LYS A 26 -4.479 6.018 -1.826 1.00 0.00 C ATOM 359 CD LYS A 26 -5.289 6.849 -2.806 1.00 0.00 C ATOM 360 CE LYS A 26 -5.080 6.383 -4.238 1.00 0.00 C ATOM 361 NZ LYS A 26 -3.689 6.637 -4.707 1.00 0.00 N ATOM 0 H LYS A 26 -5.841 2.450 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.495 3.341 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.655 4.354 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.864 4.763 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.385 6.556 -0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.470 5.877 -2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.347 6.784 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.004 7.897 -2.718 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.298 5.317 -4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.784 6.896 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.667 6.631 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.369 7.563 -4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.059 5.894 -4.343 1.00 0.00 H new ATOM 375 N SER A 27 -3.842 4.427 1.063 1.00 0.00 N ATOM 376 CA SER A 27 -3.100 4.919 2.218 1.00 0.00 C ATOM 377 C SER A 27 -1.921 4.005 2.536 1.00 0.00 C ATOM 378 O SER A 27 -0.894 4.453 3.047 1.00 0.00 O ATOM 379 CB SER A 27 -4.021 5.024 3.435 1.00 0.00 C ATOM 380 OG SER A 27 -4.850 6.170 3.350 1.00 0.00 O ATOM 0 H SER A 27 -4.852 4.387 1.196 1.00 0.00 H new ATOM 0 HA SER A 27 -2.714 5.909 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.639 4.129 3.506 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.423 5.071 4.345 1.00 0.00 H new ATOM 0 HG SER A 27 -5.430 6.213 4.139 1.00 0.00 H new ATOM 386 N HIS A 28 -2.076 2.721 2.230 1.00 0.00 N ATOM 387 CA HIS A 28 -1.024 1.742 2.482 1.00 0.00 C ATOM 388 C HIS A 28 0.058 1.819 1.409 1.00 0.00 C ATOM 389 O HIS A 28 1.249 1.883 1.716 1.00 0.00 O ATOM 390 CB HIS A 28 -1.612 0.332 2.531 1.00 0.00 C ATOM 391 CG HIS A 28 -0.605 -0.746 2.270 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.190 -1.289 3.258 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.266 -1.383 1.125 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.974 -2.212 2.732 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.717 -2.289 1.438 1.00 0.00 N ATOM 0 H HIS A 28 -2.920 2.334 1.807 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.571 1.972 3.446 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.062 0.168 3.510 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.413 0.255 1.796 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.175 -1.019 4.242 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.690 -1.211 0.147 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.702 -2.803 3.268 1.00 0.00 H new ATOM 403 N LYS A 29 -0.364 1.811 0.149 1.00 0.00 N ATOM 404 CA LYS A 29 0.567 1.880 -0.971 1.00 0.00 C ATOM 405 C LYS A 29 1.487 3.090 -0.840 1.00 0.00 C ATOM 406 O LYS A 29 2.707 2.972 -0.963 1.00 0.00 O ATOM 407 CB LYS A 29 -0.198 1.948 -2.294 1.00 0.00 C ATOM 408 CG LYS A 29 -0.654 0.592 -2.803 1.00 0.00 C ATOM 409 CD LYS A 29 -1.663 0.730 -3.931 1.00 0.00 C ATOM 410 CE LYS A 29 -0.979 0.783 -5.288 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.841 1.424 -6.320 1.00 0.00 N ATOM 0 H LYS A 29 -1.346 1.757 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 29 1.178 0.978 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.069 2.591 -2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.436 2.415 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.209 0.025 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.097 0.025 -1.984 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.357 -0.110 -3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.253 1.635 -3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.044 1.336 -5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.723 -0.228 -5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.339 1.441 -7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.723 0.882 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.064 2.397 -6.030 1.00 0.00 H new ATOM 425 N LEU A 30 0.895 4.252 -0.589 1.00 0.00 N ATOM 426 CA LEU A 30 1.661 5.485 -0.439 1.00 0.00 C ATOM 427 C LEU A 30 2.926 5.244 0.378 1.00 0.00 C ATOM 428 O LEU A 30 3.996 5.759 0.052 1.00 0.00 O ATOM 429 CB LEU A 30 0.806 6.563 0.229 1.00 0.00 C ATOM 430 CG LEU A 30 -0.396 7.060 -0.574 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.311 7.903 0.300 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.065 7.853 -1.788 1.00 0.00 C ATOM 0 H LEU A 30 -0.113 4.367 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 30 1.952 5.826 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.446 6.174 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.445 7.417 0.455 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.959 6.194 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.161 8.248 -0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.669 7.303 1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.760 8.763 0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.804 8.199 -2.348 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.651 8.712 -1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.678 7.217 -2.426 1.00 0.00 H new ATOM 444 N LEU A 31 2.797 4.456 1.439 1.00 0.00 N ATOM 445 CA LEU A 31 3.931 4.144 2.303 1.00 0.00 C ATOM 446 C LEU A 31 5.065 3.509 1.505 1.00 0.00 C ATOM 447 O LEU A 31 6.238 3.817 1.719 1.00 0.00 O ATOM 448 CB LEU A 31 3.496 3.204 3.429 1.00 0.00 C ATOM 449 CG LEU A 31 2.431 3.746 4.382 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.682 2.605 5.052 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.063 4.656 5.426 1.00 0.00 C ATOM 0 H LEU A 31 1.919 4.021 1.722 1.00 0.00 H new ATOM 0 HA LEU A 31 4.294 5.076 2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.120 2.284 2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.377 2.938 4.014 1.00 0.00 H new ATOM 0 HG LEU A 31 1.717 4.331 3.802 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.928 3.011 5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.197 1.992 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.383 1.992 5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.290 5.033 6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.799 4.094 6.001 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.553 5.494 4.930 1.00 0.00 H new ATOM 463 N HIS A 32 4.707 2.622 0.581 1.00 0.00 N ATOM 464 CA HIS A 32 5.695 1.946 -0.252 1.00 0.00 C ATOM 465 C HIS A 32 6.458 2.948 -1.113 1.00 0.00 C ATOM 466 O HIS A 32 7.680 2.867 -1.245 1.00 0.00 O ATOM 467 CB HIS A 32 5.016 0.905 -1.142 1.00 0.00 C ATOM 468 CG HIS A 32 4.674 -0.365 -0.425 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.625 -1.193 0.133 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.478 -0.947 -0.175 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.028 -2.230 0.694 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.725 -2.104 0.521 1.00 0.00 N ATOM 0 H HIS A 32 3.741 2.355 0.391 1.00 0.00 H new ATOM 0 HA HIS A 32 6.405 1.444 0.405 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.105 1.334 -1.558 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.672 0.673 -1.981 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.632 -1.031 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.509 -0.571 -0.469 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.522 -3.042 1.207 1.00 0.00 H new