USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=5 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 -141:sc= -2.66 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.0962 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.68! C(o=-5.4!,f=-7.6!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0 X(o=0,f=-0.023) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.288 -3.947 -3.789 1.00 0.00 N ATOM 82 CA LYS A 9 -9.928 -3.655 -3.351 1.00 0.00 C ATOM 83 C LYS A 9 -9.913 -3.196 -1.896 1.00 0.00 C ATOM 84 O LYS A 9 -10.167 -2.032 -1.585 1.00 0.00 O ATOM 85 CB LYS A 9 -9.302 -2.581 -4.243 1.00 0.00 C ATOM 86 CG LYS A 9 -9.321 -2.931 -5.721 1.00 0.00 C ATOM 87 CD LYS A 9 -8.700 -1.829 -6.562 1.00 0.00 C ATOM 88 CE LYS A 9 -8.840 -2.117 -8.049 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.124 -1.109 -8.879 1.00 0.00 N ATOM 0 HA LYS A 9 -9.342 -4.571 -3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.834 -1.641 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.271 -2.417 -3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.779 -3.863 -5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.349 -3.100 -6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.178 -0.878 -6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.645 -1.726 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.447 -3.110 -8.265 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.896 -2.126 -8.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.243 -1.340 -9.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.516 -0.164 -8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.112 -1.118 -8.640 1.00 0.00 H new ATOM 103 N PRO A 10 -9.606 -4.129 -0.983 1.00 0.00 N ATOM 104 CA PRO A 10 -9.548 -3.843 0.453 1.00 0.00 C ATOM 105 C PRO A 10 -8.363 -2.955 0.820 1.00 0.00 C ATOM 106 O PRO A 10 -8.243 -2.502 1.958 1.00 0.00 O ATOM 107 CB PRO A 10 -9.393 -5.228 1.086 1.00 0.00 C ATOM 108 CG PRO A 10 -8.763 -6.061 0.024 1.00 0.00 C ATOM 109 CD PRO A 10 -9.292 -5.537 -1.283 1.00 0.00 C ATOM 0 HA PRO A 10 -10.428 -3.299 0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.770 -5.188 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.358 -5.635 1.389 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.676 -5.986 0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.015 -7.114 0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.553 -5.623 -2.079 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.176 -6.086 -1.608 1.00 0.00 H new ATOM 117 N TYR A 11 -7.491 -2.710 -0.152 1.00 0.00 N ATOM 118 CA TYR A 11 -6.315 -1.877 0.070 1.00 0.00 C ATOM 119 C TYR A 11 -6.399 -0.588 -0.742 1.00 0.00 C ATOM 120 O TYR A 11 -6.676 -0.614 -1.940 1.00 0.00 O ATOM 121 CB TYR A 11 -5.044 -2.644 -0.301 1.00 0.00 C ATOM 122 CG TYR A 11 -4.957 -4.014 0.333 1.00 0.00 C ATOM 123 CD1 TYR A 11 -4.366 -4.189 1.578 1.00 0.00 C ATOM 124 CD2 TYR A 11 -5.467 -5.134 -0.313 1.00 0.00 C ATOM 125 CE1 TYR A 11 -4.283 -5.438 2.160 1.00 0.00 C ATOM 126 CE2 TYR A 11 -5.390 -6.387 0.262 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.797 -6.534 1.499 1.00 0.00 C ATOM 128 OH TYR A 11 -4.718 -7.781 2.077 1.00 0.00 O ATOM 0 H TYR A 11 -7.576 -3.076 -1.100 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.280 -1.617 1.128 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.997 -2.751 -1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.175 -2.058 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.964 -3.333 2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.932 -5.022 -1.282 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.818 -5.556 3.128 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.792 -7.247 -0.254 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.127 -8.444 1.482 1.00 0.00 H new ATOM 138 N GLU A 12 -6.158 0.538 -0.077 1.00 0.00 N ATOM 139 CA GLU A 12 -6.207 1.838 -0.736 1.00 0.00 C ATOM 140 C GLU A 12 -5.058 2.728 -0.270 1.00 0.00 C ATOM 141 O GLU A 12 -4.702 2.734 0.909 1.00 0.00 O ATOM 142 CB GLU A 12 -7.545 2.526 -0.458 1.00 0.00 C ATOM 143 CG GLU A 12 -8.622 2.198 -1.479 1.00 0.00 C ATOM 144 CD GLU A 12 -9.375 0.926 -1.144 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.355 0.516 0.036 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.985 0.339 -2.062 1.00 0.00 O ATOM 0 H GLU A 12 -5.927 0.576 0.916 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.106 1.676 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.895 2.235 0.533 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.392 3.605 -0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.326 3.028 -1.538 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.165 2.097 -2.464 1.00 0.00 H new ATOM 153 N CYS A 13 -4.482 3.478 -1.203 1.00 0.00 N ATOM 154 CA CYS A 13 -3.373 4.372 -0.890 1.00 0.00 C ATOM 155 C CYS A 13 -3.859 5.586 -0.103 1.00 0.00 C ATOM 156 O CYS A 13 -4.780 6.286 -0.524 1.00 0.00 O ATOM 157 CB CYS A 13 -2.680 4.827 -2.175 1.00 0.00 C ATOM 158 SG CYS A 13 -1.023 5.539 -1.914 1.00 0.00 S ATOM 0 H CYS A 13 -4.765 3.485 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.659 3.824 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.596 3.976 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.308 5.567 -2.671 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.853 6.547 -2.717 1.00 0.00 H new ATOM 163 N THR A 14 -3.231 5.830 1.043 1.00 0.00 N ATOM 164 CA THR A 14 -3.599 6.958 1.890 1.00 0.00 C ATOM 165 C THR A 14 -2.919 8.240 1.423 1.00 0.00 C ATOM 166 O THR A 14 -3.242 9.332 1.893 1.00 0.00 O ATOM 167 CB THR A 14 -3.226 6.700 3.362 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.837 6.368 3.465 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.067 5.574 3.944 1.00 0.00 C ATOM 0 H THR A 14 -2.465 5.262 1.406 1.00 0.00 H new ATOM 0 HA THR A 14 -4.680 7.073 1.811 1.00 0.00 H new ATOM 0 HB THR A 14 -3.424 7.610 3.929 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.608 6.207 4.404 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.786 5.410 4.984 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.122 5.843 3.892 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.897 4.661 3.374 1.00 0.00 H new ATOM 177 N ASP A 15 -1.979 8.102 0.495 1.00 0.00 N ATOM 178 CA ASP A 15 -1.255 9.251 -0.037 1.00 0.00 C ATOM 179 C ASP A 15 -2.094 9.988 -1.076 1.00 0.00 C ATOM 180 O ASP A 15 -2.230 11.211 -1.026 1.00 0.00 O ATOM 181 CB ASP A 15 0.069 8.803 -0.658 1.00 0.00 C ATOM 182 CG ASP A 15 1.197 8.757 0.354 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.127 7.926 1.283 1.00 0.00 O ATOM 184 OD2 ASP A 15 2.150 9.554 0.217 1.00 0.00 O ATOM 0 H ASP A 15 -1.700 7.206 0.095 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.049 9.933 0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.057 7.816 -1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.337 9.484 -1.466 1.00 0.00 H new ATOM 189 N CYS A 16 -2.656 9.237 -2.017 1.00 0.00 N ATOM 190 CA CYS A 16 -3.481 9.818 -3.069 1.00 0.00 C ATOM 191 C CYS A 16 -4.929 9.355 -2.943 1.00 0.00 C ATOM 192 O CYS A 16 -5.858 10.158 -3.019 1.00 0.00 O ATOM 193 CB CYS A 16 -2.931 9.438 -4.446 1.00 0.00 C ATOM 194 SG CYS A 16 -2.766 7.644 -4.712 1.00 0.00 S ATOM 0 H CYS A 16 -2.555 8.224 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.454 10.902 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.587 9.849 -5.213 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.955 9.905 -4.577 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.296 7.423 -5.904 1.00 0.00 H new ATOM 199 N GLY A 17 -5.114 8.052 -2.749 1.00 0.00 N ATOM 200 CA GLY A 17 -6.451 7.504 -2.615 1.00 0.00 C ATOM 201 C GLY A 17 -6.721 6.385 -3.601 1.00 0.00 C ATOM 202 O GLY A 17 -7.874 6.055 -3.878 1.00 0.00 O ATOM 0 H GLY A 17 -4.361 7.367 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.587 7.130 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.182 8.299 -2.763 1.00 0.00 H new ATOM 206 N LYS A 18 -5.654 5.800 -4.136 1.00 0.00 N ATOM 207 CA LYS A 18 -5.780 4.712 -5.098 1.00 0.00 C ATOM 208 C LYS A 18 -6.249 3.432 -4.413 1.00 0.00 C ATOM 209 O LYS A 18 -6.384 3.384 -3.191 1.00 0.00 O ATOM 210 CB LYS A 18 -4.441 4.467 -5.799 1.00 0.00 C ATOM 211 CG LYS A 18 -4.242 5.314 -7.043 1.00 0.00 C ATOM 212 CD LYS A 18 -3.035 4.856 -7.843 1.00 0.00 C ATOM 213 CE LYS A 18 -3.194 5.169 -9.323 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.882 5.413 -9.983 1.00 0.00 N ATOM 0 H LYS A 18 -4.692 6.062 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.525 5.000 -5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.631 4.670 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.370 3.414 -6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.134 5.261 -7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.115 6.358 -6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.138 5.344 -7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.895 3.783 -7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.700 4.340 -9.817 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.829 6.047 -9.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.034 5.623 -10.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.410 6.220 -9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.285 4.566 -9.892 1.00 0.00 H new ATOM 228 N ALA A 19 -6.495 2.397 -5.209 1.00 0.00 N ATOM 229 CA ALA A 19 -6.946 1.116 -4.679 1.00 0.00 C ATOM 230 C ALA A 19 -6.168 -0.039 -5.300 1.00 0.00 C ATOM 231 O ALA A 19 -5.698 0.053 -6.434 1.00 0.00 O ATOM 232 CB ALA A 19 -8.438 0.940 -4.922 1.00 0.00 C ATOM 0 H ALA A 19 -6.390 2.420 -6.223 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.760 1.110 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.761 -0.021 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.985 1.742 -4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.639 0.972 -5.993 1.00 0.00 H new ATOM 238 N PHE A 20 -6.034 -1.128 -4.549 1.00 0.00 N ATOM 239 CA PHE A 20 -5.310 -2.301 -5.025 1.00 0.00 C ATOM 240 C PHE A 20 -5.858 -3.574 -4.386 1.00 0.00 C ATOM 241 O PHE A 20 -5.920 -3.691 -3.163 1.00 0.00 O ATOM 242 CB PHE A 20 -3.818 -2.165 -4.718 1.00 0.00 C ATOM 243 CG PHE A 20 -3.211 -0.896 -5.245 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.398 0.305 -4.580 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.454 -0.904 -6.405 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.840 1.475 -5.062 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.893 0.262 -6.892 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.088 1.453 -6.220 1.00 0.00 C ATOM 0 H PHE A 20 -6.417 -1.222 -3.609 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.447 -2.369 -6.104 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.672 -2.207 -3.639 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.288 -3.017 -5.145 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.986 0.328 -3.675 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.300 -1.832 -6.935 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.992 2.405 -4.534 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.303 0.242 -7.796 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.653 2.366 -6.600 1.00 0.00 H new ATOM 258 N GLY A 21 -6.256 -4.526 -5.225 1.00 0.00 N ATOM 259 CA GLY A 21 -6.795 -5.777 -4.725 1.00 0.00 C ATOM 260 C GLY A 21 -5.800 -6.535 -3.867 1.00 0.00 C ATOM 261 O GLY A 21 -6.188 -7.332 -3.012 1.00 0.00 O ATOM 0 H GLY A 21 -6.215 -4.453 -6.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.693 -5.575 -4.142 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.095 -6.402 -5.566 1.00 0.00 H new ATOM 265 N LEU A 22 -4.515 -6.288 -4.096 1.00 0.00 N ATOM 266 CA LEU A 22 -3.462 -6.954 -3.338 1.00 0.00 C ATOM 267 C LEU A 22 -2.829 -6.000 -2.330 1.00 0.00 C ATOM 268 O LEU A 22 -3.028 -4.786 -2.398 1.00 0.00 O ATOM 269 CB LEU A 22 -2.390 -7.496 -4.286 1.00 0.00 C ATOM 270 CG LEU A 22 -2.599 -8.926 -4.787 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.334 -9.449 -5.449 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.021 -9.836 -3.643 1.00 0.00 C ATOM 0 H LEU A 22 -4.177 -5.632 -4.800 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.911 -7.784 -2.792 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.329 -6.835 -5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.426 -7.447 -3.779 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.396 -8.918 -5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.501 -10.468 -5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.076 -8.812 -6.295 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.517 -9.443 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.165 -10.849 -4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.246 -9.840 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.954 -9.472 -3.214 1.00 0.00 H new ATOM 284 N LYS A 23 -2.064 -6.555 -1.397 1.00 0.00 N ATOM 285 CA LYS A 23 -1.398 -5.754 -0.376 1.00 0.00 C ATOM 286 C LYS A 23 -0.018 -5.309 -0.849 1.00 0.00 C ATOM 287 O LYS A 23 0.477 -4.256 -0.446 1.00 0.00 O ATOM 288 CB LYS A 23 -1.272 -6.551 0.924 1.00 0.00 C ATOM 289 CG LYS A 23 -0.416 -5.867 1.976 1.00 0.00 C ATOM 290 CD LYS A 23 -1.239 -4.919 2.833 1.00 0.00 C ATOM 291 CE LYS A 23 -0.350 -3.992 3.648 1.00 0.00 C ATOM 292 NZ LYS A 23 -1.140 -2.942 4.349 1.00 0.00 N ATOM 0 H LYS A 23 -1.889 -7.557 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.003 -4.866 -0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.268 -6.723 1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.846 -7.529 0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.053 -6.619 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.388 -5.315 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.896 -4.327 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.878 -5.494 3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.209 -4.575 4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.381 -3.519 2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.499 -2.331 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.654 -2.369 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.820 -3.392 4.994 1.00 0.00 H new ATOM 306 N SER A 24 0.599 -6.117 -1.705 1.00 0.00 N ATOM 307 CA SER A 24 1.923 -5.807 -2.230 1.00 0.00 C ATOM 308 C SER A 24 1.831 -4.814 -3.384 1.00 0.00 C ATOM 309 O SER A 24 2.746 -4.022 -3.609 1.00 0.00 O ATOM 310 CB SER A 24 2.622 -7.086 -2.697 1.00 0.00 C ATOM 311 OG SER A 24 3.770 -6.786 -3.472 1.00 0.00 O ATOM 0 H SER A 24 0.203 -6.991 -2.050 1.00 0.00 H new ATOM 0 HA SER A 24 2.507 -5.354 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.909 -7.684 -1.832 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.930 -7.689 -3.285 1.00 0.00 H new ATOM 0 HG SER A 24 4.199 -7.620 -3.757 1.00 0.00 H new ATOM 317 N GLN A 25 0.721 -4.864 -4.112 1.00 0.00 N ATOM 318 CA GLN A 25 0.509 -3.969 -5.244 1.00 0.00 C ATOM 319 C GLN A 25 0.399 -2.520 -4.780 1.00 0.00 C ATOM 320 O GLN A 25 0.762 -1.595 -5.507 1.00 0.00 O ATOM 321 CB GLN A 25 -0.755 -4.369 -6.008 1.00 0.00 C ATOM 322 CG GLN A 25 -0.539 -5.515 -6.983 1.00 0.00 C ATOM 323 CD GLN A 25 -1.477 -5.454 -8.172 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.417 -4.524 -8.977 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.350 -6.448 -8.290 1.00 0.00 N ATOM 0 H GLN A 25 -0.046 -5.514 -3.939 1.00 0.00 H new ATOM 0 HA GLN A 25 1.369 -4.055 -5.908 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.528 -4.652 -5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.128 -3.503 -6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.492 -5.496 -7.337 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.680 -6.462 -6.462 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.365 -7.199 -7.599 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.006 -6.461 -9.071 1.00 0.00 H new ATOM 334 N LEU A 26 -0.103 -2.330 -3.565 1.00 0.00 N ATOM 335 CA LEU A 26 -0.261 -0.993 -3.003 1.00 0.00 C ATOM 336 C LEU A 26 1.061 -0.479 -2.441 1.00 0.00 C ATOM 337 O LEU A 26 1.472 0.645 -2.727 1.00 0.00 O ATOM 338 CB LEU A 26 -1.326 -1.003 -1.905 1.00 0.00 C ATOM 339 CG LEU A 26 -1.390 0.244 -1.021 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.751 1.467 -1.849 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.392 0.046 0.107 1.00 0.00 C ATOM 0 H LEU A 26 -0.408 -3.085 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.579 -0.324 -3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.300 -1.143 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.152 -1.869 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.406 0.406 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.792 2.344 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.997 1.619 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.724 1.315 -2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.425 0.943 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.380 -0.141 -0.313 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.090 -0.805 0.717 1.00 0.00 H new ATOM 353 N ILE A 27 1.722 -1.311 -1.643 1.00 0.00 N ATOM 354 CA ILE A 27 2.998 -0.941 -1.044 1.00 0.00 C ATOM 355 C ILE A 27 3.976 -0.439 -2.101 1.00 0.00 C ATOM 356 O ILE A 27 4.639 0.581 -1.913 1.00 0.00 O ATOM 357 CB ILE A 27 3.634 -2.128 -0.296 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.693 -2.629 0.802 1.00 0.00 C ATOM 359 CG2 ILE A 27 4.977 -1.724 0.293 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.009 -4.030 1.276 1.00 0.00 C ATOM 0 H ILE A 27 1.395 -2.245 -1.397 1.00 0.00 H new ATOM 0 HA ILE A 27 2.793 -0.141 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 27 3.800 -2.939 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.743 -1.947 1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.668 -2.602 0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.414 -2.573 0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.646 -1.410 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.835 -0.899 0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.302 -4.319 2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.931 -4.724 0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.022 -4.058 1.677 1.00 0.00 H new ATOM 372 N ILE A 28 4.059 -1.162 -3.213 1.00 0.00 N ATOM 373 CA ILE A 28 4.954 -0.788 -4.302 1.00 0.00 C ATOM 374 C ILE A 28 4.550 0.551 -4.910 1.00 0.00 C ATOM 375 O ILE A 28 5.394 1.303 -5.400 1.00 0.00 O ATOM 376 CB ILE A 28 4.970 -1.857 -5.410 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.535 -3.173 -4.870 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.785 -1.374 -6.600 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.058 -4.392 -5.629 1.00 0.00 C ATOM 0 H ILE A 28 3.518 -2.010 -3.384 1.00 0.00 H new ATOM 0 HA ILE A 28 5.953 -0.704 -3.874 1.00 0.00 H new ATOM 0 HB ILE A 28 3.946 -2.031 -5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.624 -3.134 -4.908 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.256 -3.276 -3.821 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.787 -2.141 -7.375 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.344 -0.459 -6.996 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.809 -1.176 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.498 -5.288 -5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.971 -4.455 -5.570 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.360 -4.312 -6.673 1.00 0.00 H new ATOM 391 N HIS A 29 3.254 0.845 -4.873 1.00 0.00 N ATOM 392 CA HIS A 29 2.738 2.096 -5.418 1.00 0.00 C ATOM 393 C HIS A 29 3.149 3.279 -4.548 1.00 0.00 C ATOM 394 O HIS A 29 3.713 4.256 -5.039 1.00 0.00 O ATOM 395 CB HIS A 29 1.214 2.037 -5.532 1.00 0.00 C ATOM 396 CG HIS A 29 0.567 3.385 -5.611 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.664 4.203 -6.717 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.191 4.057 -4.713 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.006 5.320 -6.495 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.534 5.256 -5.286 1.00 0.00 N ATOM 0 H HIS A 29 2.542 0.234 -4.472 1.00 0.00 H new ATOM 0 HA HIS A 29 3.164 2.233 -6.412 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.946 1.462 -6.418 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.814 1.501 -4.671 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.473 3.714 -3.729 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.105 6.145 -7.185 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.104 5.980 -4.849 1.00 0.00 H new ATOM 408 N GLN A 30 2.863 3.183 -3.253 1.00 0.00 N ATOM 409 CA GLN A 30 3.202 4.247 -2.315 1.00 0.00 C ATOM 410 C GLN A 30 4.639 4.714 -2.519 1.00 0.00 C ATOM 411 O GLN A 30 5.001 5.827 -2.136 1.00 0.00 O ATOM 412 CB GLN A 30 3.008 3.767 -0.876 1.00 0.00 C ATOM 413 CG GLN A 30 1.549 3.644 -0.467 1.00 0.00 C ATOM 414 CD GLN A 30 1.377 3.004 0.897 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.354 2.636 1.550 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.131 2.867 1.334 1.00 0.00 N ATOM 0 H GLN A 30 2.398 2.380 -2.830 1.00 0.00 H new ATOM 0 HA GLN A 30 2.536 5.089 -2.502 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.493 2.798 -0.756 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.509 4.460 -0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.093 4.634 -0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.016 3.053 -1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.649 3.186 0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.046 2.443 2.244 1.00 0.00 H new ATOM 425 N ARG A 31 5.455 3.857 -3.124 1.00 0.00 N ATOM 426 CA ARG A 31 6.853 4.181 -3.377 1.00 0.00 C ATOM 427 C ARG A 31 6.974 5.453 -4.212 1.00 0.00 C ATOM 428 O ARG A 31 7.859 6.278 -3.982 1.00 0.00 O ATOM 429 CB ARG A 31 7.547 3.021 -4.092 1.00 0.00 C ATOM 430 CG ARG A 31 7.512 1.716 -3.314 1.00 0.00 C ATOM 431 CD ARG A 31 8.674 0.811 -3.690 1.00 0.00 C ATOM 432 NE ARG A 31 9.086 -0.041 -2.578 1.00 0.00 N ATOM 433 CZ ARG A 31 10.255 -0.671 -2.528 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.122 -0.545 -3.523 1.00 0.00 N ATOM 435 NH2 ARG A 31 10.557 -1.429 -1.482 1.00 0.00 N ATOM 0 H ARG A 31 5.171 2.932 -3.448 1.00 0.00 H new ATOM 0 HA ARG A 31 7.340 4.350 -2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.074 2.868 -5.062 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.585 3.292 -4.283 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.545 1.928 -2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.571 1.201 -3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.389 0.188 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.518 1.420 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 31 8.441 -0.159 -1.797 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.892 0.036 -4.329 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.019 -1.029 -3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.892 -1.529 -0.715 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.454 -1.912 -1.444 1.00 0.00 H new