USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=6 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 -143:sc= -0.896 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.552 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.74! C(o=-4.2!,f=-6.3!) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= -0.0902 (180deg=-0.153) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.6!) USER MOD Single : A 30 GLN : amide:sc= -0.0469 K(o=-0.047,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.195 -3.920 -3.808 1.00 0.00 N ATOM 82 CA LYS A 9 -9.844 -3.771 -3.281 1.00 0.00 C ATOM 83 C LYS A 9 -9.873 -3.239 -1.852 1.00 0.00 C ATOM 84 O LYS A 9 -10.148 -2.064 -1.607 1.00 0.00 O ATOM 85 CB LYS A 9 -9.028 -2.830 -4.170 1.00 0.00 C ATOM 86 CG LYS A 9 -8.996 -3.248 -5.630 1.00 0.00 C ATOM 87 CD LYS A 9 -8.392 -2.165 -6.507 1.00 0.00 C ATOM 88 CE LYS A 9 -8.398 -2.567 -7.974 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.531 -3.751 -8.228 1.00 0.00 N ATOM 0 HA LYS A 9 -9.373 -4.754 -3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.443 -1.825 -4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.007 -2.781 -3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.418 -4.166 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.008 -3.469 -5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.952 -1.239 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.369 -1.965 -6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.418 -2.791 -8.285 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.056 -1.729 -8.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.481 -3.932 -9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.575 -3.566 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.931 -4.583 -7.749 1.00 0.00 H new ATOM 103 N PRO A 10 -9.582 -4.122 -0.885 1.00 0.00 N ATOM 104 CA PRO A 10 -9.566 -3.762 0.536 1.00 0.00 C ATOM 105 C PRO A 10 -8.402 -2.843 0.889 1.00 0.00 C ATOM 106 O PRO A 10 -8.376 -2.243 1.964 1.00 0.00 O ATOM 107 CB PRO A 10 -9.415 -5.112 1.242 1.00 0.00 C ATOM 108 CG PRO A 10 -8.746 -5.990 0.241 1.00 0.00 C ATOM 109 CD PRO A 10 -9.245 -5.538 -1.104 1.00 0.00 C ATOM 0 HA PRO A 10 -10.460 -3.211 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.818 -5.020 2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.384 -5.515 1.537 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.662 -5.900 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.990 -7.038 0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.484 -5.655 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.114 -6.113 -1.424 1.00 0.00 H new ATOM 117 N TYR A 11 -7.442 -2.737 -0.022 1.00 0.00 N ATOM 118 CA TYR A 11 -6.273 -1.891 0.194 1.00 0.00 C ATOM 119 C TYR A 11 -6.387 -0.592 -0.597 1.00 0.00 C ATOM 120 O TYR A 11 -6.620 -0.607 -1.805 1.00 0.00 O ATOM 121 CB TYR A 11 -4.998 -2.635 -0.207 1.00 0.00 C ATOM 122 CG TYR A 11 -4.885 -4.014 0.404 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.486 -5.113 -0.198 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.177 -4.218 1.582 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.385 -6.374 0.356 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.070 -5.476 2.142 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.676 -6.551 1.526 1.00 0.00 C ATOM 128 OH TYR A 11 -4.573 -7.806 2.082 1.00 0.00 O ATOM 0 H TYR A 11 -7.449 -3.226 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.225 -1.646 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.965 -2.724 -1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.133 -2.043 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.041 -4.979 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.702 -3.379 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.859 -7.217 -0.124 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.515 -5.617 3.057 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.040 -7.757 2.903 1.00 0.00 H new ATOM 138 N GLU A 12 -6.220 0.531 0.095 1.00 0.00 N ATOM 139 CA GLU A 12 -6.304 1.840 -0.542 1.00 0.00 C ATOM 140 C GLU A 12 -5.118 2.714 -0.148 1.00 0.00 C ATOM 141 O GLU A 12 -4.645 2.664 0.988 1.00 0.00 O ATOM 142 CB GLU A 12 -7.613 2.535 -0.160 1.00 0.00 C ATOM 143 CG GLU A 12 -8.762 2.233 -1.108 1.00 0.00 C ATOM 144 CD GLU A 12 -9.559 1.013 -0.690 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.578 0.702 0.519 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.163 0.369 -1.573 1.00 0.00 O ATOM 0 H GLU A 12 -6.026 0.560 1.096 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.281 1.692 -1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.895 2.231 0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.448 3.612 -0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.425 3.097 -1.155 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.368 2.078 -2.112 1.00 0.00 H new ATOM 153 N CYS A 13 -4.640 3.515 -1.095 1.00 0.00 N ATOM 154 CA CYS A 13 -3.508 4.401 -0.849 1.00 0.00 C ATOM 155 C CYS A 13 -3.938 5.622 -0.041 1.00 0.00 C ATOM 156 O CYS A 13 -4.840 6.360 -0.440 1.00 0.00 O ATOM 157 CB CYS A 13 -2.885 4.846 -2.173 1.00 0.00 C ATOM 158 SG CYS A 13 -1.217 5.558 -2.008 1.00 0.00 S ATOM 0 H CYS A 13 -5.019 3.569 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.765 3.849 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.838 3.990 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.538 5.583 -2.640 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.075 6.532 -2.858 1.00 0.00 H new ATOM 163 N THR A 14 -3.287 5.829 1.099 1.00 0.00 N ATOM 164 CA THR A 14 -3.601 6.959 1.965 1.00 0.00 C ATOM 165 C THR A 14 -2.773 8.184 1.592 1.00 0.00 C ATOM 166 O THR A 14 -2.482 9.029 2.438 1.00 0.00 O ATOM 167 CB THR A 14 -3.353 6.618 3.446 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.979 6.269 3.646 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.244 5.468 3.893 1.00 0.00 C ATOM 0 H THR A 14 -2.538 5.228 1.445 1.00 0.00 H new ATOM 0 HA THR A 14 -4.659 7.181 1.823 1.00 0.00 H new ATOM 0 HB THR A 14 -3.594 7.497 4.043 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.830 6.055 4.591 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.051 5.245 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.290 5.748 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.030 4.586 3.289 1.00 0.00 H new ATOM 177 N ASP A 15 -2.398 8.274 0.321 1.00 0.00 N ATOM 178 CA ASP A 15 -1.605 9.397 -0.165 1.00 0.00 C ATOM 179 C ASP A 15 -2.318 10.111 -1.310 1.00 0.00 C ATOM 180 O ASP A 15 -2.266 11.336 -1.420 1.00 0.00 O ATOM 181 CB ASP A 15 -0.228 8.916 -0.625 1.00 0.00 C ATOM 182 CG ASP A 15 0.799 8.952 0.489 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.384 10.031 0.723 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.019 7.901 1.127 1.00 0.00 O ATOM 0 H ASP A 15 -2.631 7.582 -0.392 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.478 10.103 0.656 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.311 7.898 -1.006 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.114 9.539 -1.451 1.00 0.00 H new ATOM 189 N CYS A 16 -2.981 9.336 -2.161 1.00 0.00 N ATOM 190 CA CYS A 16 -3.703 9.892 -3.299 1.00 0.00 C ATOM 191 C CYS A 16 -5.155 9.422 -3.305 1.00 0.00 C ATOM 192 O CYS A 16 -6.055 10.157 -3.710 1.00 0.00 O ATOM 193 CB CYS A 16 -3.020 9.491 -4.608 1.00 0.00 C ATOM 194 SG CYS A 16 -2.918 7.691 -4.872 1.00 0.00 S ATOM 0 H CYS A 16 -3.033 8.320 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.692 10.978 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.562 9.939 -5.441 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.013 9.907 -4.622 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.327 7.451 -6.005 1.00 0.00 H new ATOM 199 N GLY A 17 -5.375 8.192 -2.852 1.00 0.00 N ATOM 200 CA GLY A 17 -6.718 7.644 -2.813 1.00 0.00 C ATOM 201 C GLY A 17 -6.907 6.500 -3.789 1.00 0.00 C ATOM 202 O GLY A 17 -8.026 6.216 -4.216 1.00 0.00 O ATOM 0 H GLY A 17 -4.647 7.565 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.935 7.296 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.435 8.433 -3.039 1.00 0.00 H new ATOM 206 N LYS A 18 -5.809 5.841 -4.145 1.00 0.00 N ATOM 207 CA LYS A 18 -5.857 4.721 -5.077 1.00 0.00 C ATOM 208 C LYS A 18 -6.302 3.444 -4.372 1.00 0.00 C ATOM 209 O LYS A 18 -6.579 3.451 -3.173 1.00 0.00 O ATOM 210 CB LYS A 18 -4.485 4.509 -5.722 1.00 0.00 C ATOM 211 CG LYS A 18 -4.290 5.291 -7.009 1.00 0.00 C ATOM 212 CD LYS A 18 -3.002 4.896 -7.712 1.00 0.00 C ATOM 213 CE LYS A 18 -2.762 5.742 -8.953 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.863 5.060 -9.925 1.00 0.00 N ATOM 0 H LYS A 18 -4.875 6.064 -3.802 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.584 4.958 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.710 4.797 -5.011 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.350 3.447 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.136 5.117 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.272 6.358 -6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.163 5.008 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.047 3.843 -7.991 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.716 5.961 -9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.324 6.697 -8.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.725 5.669 -10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.944 4.873 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.292 4.160 -10.223 1.00 0.00 H new ATOM 228 N ALA A 19 -6.366 2.350 -5.123 1.00 0.00 N ATOM 229 CA ALA A 19 -6.774 1.066 -4.568 1.00 0.00 C ATOM 230 C ALA A 19 -5.960 -0.075 -5.170 1.00 0.00 C ATOM 231 O ALA A 19 -5.376 0.065 -6.244 1.00 0.00 O ATOM 232 CB ALA A 19 -8.260 0.837 -4.803 1.00 0.00 C ATOM 0 H ALA A 19 -6.140 2.327 -6.117 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.586 1.086 -3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.551 -0.126 -4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.831 1.630 -4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.464 0.842 -5.874 1.00 0.00 H new ATOM 238 N PHE A 20 -5.926 -1.204 -4.470 1.00 0.00 N ATOM 239 CA PHE A 20 -5.182 -2.369 -4.934 1.00 0.00 C ATOM 240 C PHE A 20 -5.715 -3.647 -4.291 1.00 0.00 C ATOM 241 O PHE A 20 -5.623 -3.829 -3.078 1.00 0.00 O ATOM 242 CB PHE A 20 -3.693 -2.209 -4.618 1.00 0.00 C ATOM 243 CG PHE A 20 -3.102 -0.934 -5.148 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.359 0.276 -4.525 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.289 -0.946 -6.271 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.816 1.451 -5.010 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.743 0.225 -6.760 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.008 1.425 -6.130 1.00 0.00 C ATOM 0 H PHE A 20 -6.405 -1.337 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.312 -2.445 -6.014 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.553 -2.243 -3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.148 -3.055 -5.037 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.991 0.302 -3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.080 -1.881 -6.769 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.023 2.388 -4.514 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.109 0.202 -7.634 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.584 2.342 -6.512 1.00 0.00 H new ATOM 258 N GLY A 21 -6.273 -4.528 -5.115 1.00 0.00 N ATOM 259 CA GLY A 21 -6.814 -5.777 -4.610 1.00 0.00 C ATOM 260 C GLY A 21 -5.794 -6.573 -3.821 1.00 0.00 C ATOM 261 O GLY A 21 -6.144 -7.526 -3.123 1.00 0.00 O ATOM 0 H GLY A 21 -6.360 -4.400 -6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.675 -5.566 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.172 -6.378 -5.445 1.00 0.00 H new ATOM 265 N LEU A 22 -4.528 -6.184 -3.931 1.00 0.00 N ATOM 266 CA LEU A 22 -3.453 -6.870 -3.223 1.00 0.00 C ATOM 267 C LEU A 22 -2.774 -5.935 -2.227 1.00 0.00 C ATOM 268 O LEU A 22 -2.987 -4.722 -2.252 1.00 0.00 O ATOM 269 CB LEU A 22 -2.422 -7.408 -4.217 1.00 0.00 C ATOM 270 CG LEU A 22 -2.654 -8.834 -4.718 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.419 -9.355 -5.437 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.026 -9.751 -3.562 1.00 0.00 C ATOM 0 H LEU A 22 -4.221 -5.398 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.889 -7.704 -2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.395 -6.741 -5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.438 -7.364 -3.749 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.483 -8.819 -5.426 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.603 -10.371 -5.786 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.196 -8.713 -6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.572 -9.355 -4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.187 -10.762 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.218 -9.760 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.939 -9.389 -3.090 1.00 0.00 H new ATOM 284 N LYS A 23 -1.955 -6.506 -1.351 1.00 0.00 N ATOM 285 CA LYS A 23 -1.242 -5.725 -0.348 1.00 0.00 C ATOM 286 C LYS A 23 0.113 -5.264 -0.878 1.00 0.00 C ATOM 287 O LYS A 23 0.608 -4.202 -0.504 1.00 0.00 O ATOM 288 CB LYS A 23 -1.048 -6.548 0.928 1.00 0.00 C ATOM 289 CG LYS A 23 -0.110 -5.903 1.933 1.00 0.00 C ATOM 290 CD LYS A 23 -0.848 -4.934 2.842 1.00 0.00 C ATOM 291 CE LYS A 23 0.110 -4.198 3.766 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.595 -3.195 4.611 1.00 0.00 N ATOM 0 H LYS A 23 -1.768 -7.508 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.842 -4.844 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.018 -6.706 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.660 -7.531 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.367 -6.676 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.684 -5.375 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.398 -4.213 2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.582 -5.478 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.621 -4.917 4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.876 -3.699 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.092 -2.715 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.062 -2.494 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.308 -3.674 5.197 1.00 0.00 H new ATOM 306 N SER A 24 0.706 -6.071 -1.753 1.00 0.00 N ATOM 307 CA SER A 24 2.004 -5.747 -2.333 1.00 0.00 C ATOM 308 C SER A 24 1.850 -4.778 -3.501 1.00 0.00 C ATOM 309 O SER A 24 2.740 -3.973 -3.774 1.00 0.00 O ATOM 310 CB SER A 24 2.708 -7.021 -2.802 1.00 0.00 C ATOM 311 OG SER A 24 4.051 -6.756 -3.168 1.00 0.00 O ATOM 0 H SER A 24 0.308 -6.953 -2.075 1.00 0.00 H new ATOM 0 HA SER A 24 2.609 -5.268 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.685 -7.767 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.173 -7.444 -3.652 1.00 0.00 H new ATOM 0 HG SER A 24 4.480 -7.587 -3.463 1.00 0.00 H new ATOM 317 N GLN A 25 0.714 -4.862 -4.186 1.00 0.00 N ATOM 318 CA GLN A 25 0.444 -3.993 -5.326 1.00 0.00 C ATOM 319 C GLN A 25 0.342 -2.536 -4.887 1.00 0.00 C ATOM 320 O GLN A 25 0.608 -1.622 -5.668 1.00 0.00 O ATOM 321 CB GLN A 25 -0.849 -4.420 -6.024 1.00 0.00 C ATOM 322 CG GLN A 25 -0.738 -5.752 -6.748 1.00 0.00 C ATOM 323 CD GLN A 25 -1.929 -6.030 -7.644 1.00 0.00 C ATOM 324 OE1 GLN A 25 -2.929 -6.600 -7.207 1.00 0.00 O ATOM 325 NE2 GLN A 25 -1.828 -5.628 -8.905 1.00 0.00 N ATOM 0 H GLN A 25 -0.034 -5.522 -3.972 1.00 0.00 H new ATOM 0 HA GLN A 25 1.274 -4.085 -6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.647 -4.483 -5.285 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.137 -3.650 -6.739 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.173 -5.761 -7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.645 -6.553 -6.015 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.980 -5.159 -9.224 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.598 -5.788 -9.554 1.00 0.00 H new ATOM 334 N LEU A 26 -0.046 -2.327 -3.634 1.00 0.00 N ATOM 335 CA LEU A 26 -0.184 -0.980 -3.090 1.00 0.00 C ATOM 336 C LEU A 26 1.154 -0.462 -2.573 1.00 0.00 C ATOM 337 O LEU A 26 1.560 0.658 -2.887 1.00 0.00 O ATOM 338 CB LEU A 26 -1.219 -0.967 -1.963 1.00 0.00 C ATOM 339 CG LEU A 26 -1.235 0.283 -1.082 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.732 1.485 -1.870 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.100 0.055 0.149 1.00 0.00 C ATOM 0 H LEU A 26 -0.271 -3.073 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.521 -0.324 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.208 -1.089 -2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.044 -1.834 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.216 0.487 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.737 2.365 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.073 1.660 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.743 1.292 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.100 0.954 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.120 -0.173 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.700 -0.779 0.725 1.00 0.00 H new ATOM 353 N ILE A 27 1.835 -1.283 -1.782 1.00 0.00 N ATOM 354 CA ILE A 27 3.129 -0.909 -1.225 1.00 0.00 C ATOM 355 C ILE A 27 4.079 -0.427 -2.317 1.00 0.00 C ATOM 356 O ILE A 27 4.783 0.569 -2.146 1.00 0.00 O ATOM 357 CB ILE A 27 3.782 -2.086 -0.476 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.856 -2.587 0.634 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.127 -1.668 0.098 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.153 -4.003 1.075 1.00 0.00 C ATOM 0 H ILE A 27 1.512 -2.212 -1.512 1.00 0.00 H new ATOM 0 HA ILE A 27 2.946 -0.098 -0.521 1.00 0.00 H new ATOM 0 HB ILE A 27 3.948 -2.900 -1.182 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.940 -1.922 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.824 -2.532 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.576 -2.511 0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.786 -1.353 -0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.985 -0.840 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.458 -4.292 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.041 -4.679 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.174 -4.060 1.452 1.00 0.00 H new ATOM 372 N ILE A 28 4.093 -1.139 -3.438 1.00 0.00 N ATOM 373 CA ILE A 28 4.954 -0.783 -4.559 1.00 0.00 C ATOM 374 C ILE A 28 4.582 0.584 -5.125 1.00 0.00 C ATOM 375 O ILE A 28 5.447 1.345 -5.558 1.00 0.00 O ATOM 376 CB ILE A 28 4.875 -1.831 -5.685 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.402 -3.180 -5.192 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.661 -1.362 -6.901 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.930 -4.353 -6.024 1.00 0.00 C ATOM 0 H ILE A 28 3.518 -1.966 -3.595 1.00 0.00 H new ATOM 0 HA ILE A 28 5.974 -0.750 -4.176 1.00 0.00 H new ATOM 0 HB ILE A 28 3.832 -1.953 -5.976 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.492 -3.158 -5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.088 -3.328 -4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.596 -2.113 -7.688 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.246 -0.421 -7.262 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.705 -1.216 -6.625 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.342 -5.277 -5.617 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.841 -4.400 -6.002 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.267 -4.228 -7.053 1.00 0.00 H new ATOM 391 N HIS A 29 3.288 0.889 -5.117 1.00 0.00 N ATOM 392 CA HIS A 29 2.801 2.166 -5.627 1.00 0.00 C ATOM 393 C HIS A 29 3.213 3.311 -4.708 1.00 0.00 C ATOM 394 O HIS A 29 3.788 4.302 -5.156 1.00 0.00 O ATOM 395 CB HIS A 29 1.279 2.134 -5.771 1.00 0.00 C ATOM 396 CG HIS A 29 0.655 3.494 -5.840 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.762 4.316 -6.941 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.088 4.174 -4.935 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.114 5.444 -6.711 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.411 5.383 -5.501 1.00 0.00 N ATOM 0 H HIS A 29 2.559 0.270 -4.763 1.00 0.00 H new ATOM 0 HA HIS A 29 3.248 2.332 -6.607 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.019 1.578 -6.672 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.854 1.591 -4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.373 3.830 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.028 6.275 -7.396 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.966 6.115 -5.058 1.00 0.00 H new ATOM 408 N GLN A 30 2.913 3.168 -3.421 1.00 0.00 N ATOM 409 CA GLN A 30 3.251 4.192 -2.439 1.00 0.00 C ATOM 410 C GLN A 30 4.688 4.670 -2.624 1.00 0.00 C ATOM 411 O GLN A 30 5.046 5.769 -2.202 1.00 0.00 O ATOM 412 CB GLN A 30 3.059 3.653 -1.021 1.00 0.00 C ATOM 413 CG GLN A 30 1.601 3.545 -0.604 1.00 0.00 C ATOM 414 CD GLN A 30 1.436 3.047 0.819 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.381 3.065 1.608 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.232 2.598 1.153 1.00 0.00 N ATOM 0 H GLN A 30 2.437 2.353 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 30 2.583 5.040 -2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.523 2.669 -0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.582 4.304 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.126 4.521 -0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.082 2.869 -1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.522 2.602 0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.061 2.249 2.096 1.00 0.00 H new ATOM 425 N ARG A 31 5.506 3.835 -3.256 1.00 0.00 N ATOM 426 CA ARG A 31 6.905 4.172 -3.495 1.00 0.00 C ATOM 427 C ARG A 31 7.025 5.497 -4.242 1.00 0.00 C ATOM 428 O ARG A 31 7.906 6.308 -3.953 1.00 0.00 O ATOM 429 CB ARG A 31 7.590 3.061 -4.293 1.00 0.00 C ATOM 430 CG ARG A 31 7.613 1.721 -3.575 1.00 0.00 C ATOM 431 CD ARG A 31 8.732 0.831 -4.093 1.00 0.00 C ATOM 432 NE ARG A 31 10.033 1.221 -3.558 1.00 0.00 N ATOM 433 CZ ARG A 31 11.174 0.632 -3.897 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.174 -0.370 -4.766 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.319 1.044 -3.368 1.00 0.00 N ATOM 0 H ARG A 31 5.225 2.921 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 31 7.399 4.273 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.079 2.943 -5.248 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.614 3.363 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.741 1.883 -2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.655 1.218 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.525 -0.205 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.759 0.879 -5.182 1.00 0.00 H new ATOM 0 HE ARG A 31 10.068 1.988 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.296 -0.690 -5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.052 -0.821 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.324 1.814 -2.700 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.194 0.590 -3.630 1.00 0.00 H new