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 40:sc= -0.493 USER MOD Set 1.2: A 16 CYS SG : rot -44:sc= -0.329 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.37 X(o=-3.2,f=-3.4) 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+ -154:sc= 0 (180deg=-0.407) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.153 -3.858 -3.938 1.00 0.00 N ATOM 82 CA LYS A 9 -9.816 -3.802 -3.359 1.00 0.00 C ATOM 83 C LYS A 9 -9.864 -3.273 -1.929 1.00 0.00 C ATOM 84 O LYS A 9 -10.149 -2.100 -1.685 1.00 0.00 O ATOM 85 CB LYS A 9 -8.905 -2.916 -4.211 1.00 0.00 C ATOM 86 CG LYS A 9 -8.885 -3.299 -5.681 1.00 0.00 C ATOM 87 CD LYS A 9 -8.258 -2.209 -6.533 1.00 0.00 C ATOM 88 CE LYS A 9 -7.809 -2.746 -7.884 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.890 -2.654 -8.904 1.00 0.00 N ATOM 0 HA LYS A 9 -9.413 -4.815 -3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.230 -1.880 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.890 -2.968 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.328 -4.227 -5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.903 -3.489 -6.022 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.977 -1.403 -6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.404 -1.782 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.938 -2.187 -8.226 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.498 -3.785 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.545 -3.030 -9.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.712 -3.208 -8.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.169 -1.660 -9.025 1.00 0.00 H new ATOM 103 N PRO A 10 -9.579 -4.156 -0.961 1.00 0.00 N ATOM 104 CA PRO A 10 -9.581 -3.800 0.461 1.00 0.00 C ATOM 105 C PRO A 10 -8.426 -2.875 0.829 1.00 0.00 C ATOM 106 O PRO A 10 -8.392 -2.313 1.924 1.00 0.00 O ATOM 107 CB PRO A 10 -9.430 -5.150 1.166 1.00 0.00 C ATOM 108 CG PRO A 10 -8.746 -6.022 0.170 1.00 0.00 C ATOM 109 CD PRO A 10 -9.231 -5.570 -1.179 1.00 0.00 C ATOM 0 HA PRO A 10 -10.482 -3.255 0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.843 -5.056 2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.400 -5.559 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.663 -5.927 0.247 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.987 -7.071 0.340 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.460 -5.681 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.093 -6.149 -1.511 1.00 0.00 H new ATOM 117 N TYR A 11 -7.481 -2.721 -0.092 1.00 0.00 N ATOM 118 CA TYR A 11 -6.323 -1.865 0.137 1.00 0.00 C ATOM 119 C TYR A 11 -6.436 -0.571 -0.662 1.00 0.00 C ATOM 120 O TYR A 11 -6.667 -0.593 -1.871 1.00 0.00 O ATOM 121 CB TYR A 11 -5.037 -2.601 -0.242 1.00 0.00 C ATOM 122 CG TYR A 11 -4.912 -3.968 0.390 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.481 -5.086 -0.207 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.226 -4.143 1.586 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.370 -6.338 0.368 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.109 -5.390 2.167 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.683 -6.485 1.555 1.00 0.00 C ATOM 128 OH TYR A 11 -4.570 -7.729 2.131 1.00 0.00 O ATOM 0 H TYR A 11 -7.494 -3.178 -1.004 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.292 -1.614 1.197 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.995 -2.706 -1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.181 -1.994 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.019 -4.975 -1.137 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.776 -3.288 2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.819 -7.196 -0.110 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.571 -5.508 3.096 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.055 -7.659 2.962 1.00 0.00 H new ATOM 138 N GLU A 12 -6.271 0.556 0.023 1.00 0.00 N ATOM 139 CA GLU A 12 -6.355 1.861 -0.622 1.00 0.00 C ATOM 140 C GLU A 12 -5.198 2.758 -0.189 1.00 0.00 C ATOM 141 O GLU A 12 -4.807 2.765 0.978 1.00 0.00 O ATOM 142 CB GLU A 12 -7.688 2.535 -0.290 1.00 0.00 C ATOM 143 CG GLU A 12 -8.801 2.197 -1.268 1.00 0.00 C ATOM 144 CD GLU A 12 -9.574 0.956 -0.867 1.00 0.00 C ATOM 145 OE1 GLU A 12 -8.948 -0.119 -0.747 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.803 1.058 -0.675 1.00 0.00 O ATOM 0 H GLU A 12 -6.078 0.592 1.024 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.291 1.709 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.995 2.239 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.545 3.615 -0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.487 3.041 -1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.375 2.050 -2.261 1.00 0.00 H new ATOM 153 N CYS A 13 -4.654 3.512 -1.138 1.00 0.00 N ATOM 154 CA CYS A 13 -3.542 4.411 -0.858 1.00 0.00 C ATOM 155 C CYS A 13 -4.026 5.667 -0.138 1.00 0.00 C ATOM 156 O CYS A 13 -4.839 6.425 -0.667 1.00 0.00 O ATOM 157 CB CYS A 13 -2.831 4.797 -2.156 1.00 0.00 C ATOM 158 SG CYS A 13 -1.504 6.027 -1.940 1.00 0.00 S ATOM 0 H CYS A 13 -4.966 3.518 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.840 3.888 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.409 3.899 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.567 5.191 -2.857 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.841 5.764 -0.853 1.00 0.00 H new ATOM 163 N THR A 14 -3.520 5.880 1.073 1.00 0.00 N ATOM 164 CA THR A 14 -3.901 7.042 1.866 1.00 0.00 C ATOM 165 C THR A 14 -3.271 8.316 1.314 1.00 0.00 C ATOM 166 O THR A 14 -3.719 9.422 1.615 1.00 0.00 O ATOM 167 CB THR A 14 -3.486 6.876 3.341 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.087 6.580 3.425 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.285 5.766 4.006 1.00 0.00 C ATOM 0 H THR A 14 -2.846 5.263 1.526 1.00 0.00 H new ATOM 0 HA THR A 14 -4.986 7.122 1.807 1.00 0.00 H new ATOM 0 HB THR A 14 -3.691 7.811 3.861 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.830 6.478 4.365 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.975 5.667 5.046 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.347 6.008 3.965 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.107 4.826 3.484 1.00 0.00 H new ATOM 177 N ASP A 15 -2.232 8.152 0.503 1.00 0.00 N ATOM 178 CA ASP A 15 -1.541 9.290 -0.094 1.00 0.00 C ATOM 179 C ASP A 15 -2.452 10.026 -1.071 1.00 0.00 C ATOM 180 O ASP A 15 -2.658 11.235 -0.955 1.00 0.00 O ATOM 181 CB ASP A 15 -0.273 8.825 -0.812 1.00 0.00 C ATOM 182 CG ASP A 15 0.801 9.894 -0.840 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.603 10.917 -1.528 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.840 9.708 -0.172 1.00 0.00 O ATOM 0 H ASP A 15 -1.849 7.243 0.244 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.265 9.977 0.706 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.116 7.936 -0.316 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.522 8.537 -1.833 1.00 0.00 H new ATOM 189 N CYS A 16 -2.995 9.291 -2.036 1.00 0.00 N ATOM 190 CA CYS A 16 -3.883 9.873 -3.035 1.00 0.00 C ATOM 191 C CYS A 16 -5.298 9.320 -2.893 1.00 0.00 C ATOM 192 O CYS A 16 -6.277 10.062 -2.976 1.00 0.00 O ATOM 193 CB CYS A 16 -3.354 9.594 -4.443 1.00 0.00 C ATOM 194 SG CYS A 16 -3.124 7.825 -4.813 1.00 0.00 S ATOM 0 H CYS A 16 -2.835 8.290 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.914 10.950 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.045 10.020 -5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.401 10.108 -4.570 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.561 7.239 -3.798 1.00 0.00 H new ATOM 199 N GLY A 17 -5.398 8.012 -2.677 1.00 0.00 N ATOM 200 CA GLY A 17 -6.697 7.382 -2.527 1.00 0.00 C ATOM 201 C GLY A 17 -6.902 6.238 -3.499 1.00 0.00 C ATOM 202 O GLY A 17 -8.029 5.791 -3.715 1.00 0.00 O ATOM 0 H GLY A 17 -4.603 7.377 -2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.802 7.012 -1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.478 8.127 -2.678 1.00 0.00 H new ATOM 206 N LYS A 18 -5.811 5.762 -4.089 1.00 0.00 N ATOM 207 CA LYS A 18 -5.875 4.662 -5.044 1.00 0.00 C ATOM 208 C LYS A 18 -6.299 3.368 -4.357 1.00 0.00 C ATOM 209 O LYS A 18 -6.522 3.341 -3.147 1.00 0.00 O ATOM 210 CB LYS A 18 -4.517 4.470 -5.723 1.00 0.00 C ATOM 211 CG LYS A 18 -4.615 3.905 -7.130 1.00 0.00 C ATOM 212 CD LYS A 18 -3.465 4.378 -8.002 1.00 0.00 C ATOM 213 CE LYS A 18 -3.806 5.676 -8.718 1.00 0.00 C ATOM 214 NZ LYS A 18 -4.649 5.440 -9.923 1.00 0.00 N ATOM 0 H LYS A 18 -4.871 6.121 -3.922 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.620 4.912 -5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.000 5.429 -5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.907 3.803 -5.114 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.616 2.816 -7.086 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.561 4.207 -7.579 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.577 4.523 -7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.223 3.609 -8.736 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.330 6.342 -8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.886 6.181 -9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.860 6.349 -10.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.139 4.825 -10.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.538 4.981 -9.640 1.00 0.00 H new ATOM 228 N ALA A 19 -6.408 2.298 -5.137 1.00 0.00 N ATOM 229 CA ALA A 19 -6.803 1.000 -4.603 1.00 0.00 C ATOM 230 C ALA A 19 -5.950 -0.118 -5.192 1.00 0.00 C ATOM 231 O ALA A 19 -5.380 0.026 -6.274 1.00 0.00 O ATOM 232 CB ALA A 19 -8.277 0.742 -4.877 1.00 0.00 C ATOM 0 H ALA A 19 -6.228 2.304 -6.141 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.643 1.015 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.557 -0.231 -4.473 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.877 1.519 -4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.454 0.753 -5.952 1.00 0.00 H new ATOM 238 N PHE A 20 -5.865 -1.233 -4.473 1.00 0.00 N ATOM 239 CA PHE A 20 -5.079 -2.375 -4.925 1.00 0.00 C ATOM 240 C PHE A 20 -5.606 -3.672 -4.316 1.00 0.00 C ATOM 241 O PHE A 20 -5.496 -3.894 -3.111 1.00 0.00 O ATOM 242 CB PHE A 20 -3.607 -2.187 -4.555 1.00 0.00 C ATOM 243 CG PHE A 20 -3.014 -0.912 -5.085 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.095 0.262 -4.354 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.376 -0.888 -6.315 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.551 1.436 -4.839 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.830 0.283 -6.805 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.918 1.447 -6.066 1.00 0.00 C ATOM 0 H PHE A 20 -6.330 -1.370 -3.576 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.168 -2.440 -6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.509 -2.200 -3.470 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.034 -3.032 -4.937 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.589 0.260 -3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.305 -1.795 -6.897 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.621 2.344 -4.259 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.335 0.288 -7.765 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.493 2.364 -6.447 1.00 0.00 H new ATOM 258 N GLY A 21 -6.180 -4.525 -5.159 1.00 0.00 N ATOM 259 CA GLY A 21 -6.716 -5.788 -4.687 1.00 0.00 C ATOM 260 C GLY A 21 -5.708 -6.579 -3.877 1.00 0.00 C ATOM 261 O GLY A 21 -6.073 -7.501 -3.147 1.00 0.00 O ATOM 0 H GLY A 21 -6.283 -4.364 -6.161 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.599 -5.599 -4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.039 -6.384 -5.541 1.00 0.00 H new ATOM 265 N LEU A 22 -4.435 -6.220 -4.006 1.00 0.00 N ATOM 266 CA LEU A 22 -3.370 -6.904 -3.281 1.00 0.00 C ATOM 267 C LEU A 22 -2.716 -5.971 -2.266 1.00 0.00 C ATOM 268 O LEU A 22 -2.967 -4.766 -2.262 1.00 0.00 O ATOM 269 CB LEU A 22 -2.318 -7.431 -4.258 1.00 0.00 C ATOM 270 CG LEU A 22 -2.540 -8.850 -4.783 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.289 -9.364 -5.478 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.942 -9.781 -3.648 1.00 0.00 C ATOM 0 H LEU A 22 -4.116 -5.459 -4.606 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.811 -7.744 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.271 -6.753 -5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.345 -7.395 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.351 -8.825 -5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.466 -10.375 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.044 -8.711 -6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.459 -9.374 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.096 -10.787 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.152 -9.801 -2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.866 -9.423 -3.194 1.00 0.00 H new ATOM 284 N LYS A 23 -1.874 -6.537 -1.408 1.00 0.00 N ATOM 285 CA LYS A 23 -1.180 -5.757 -0.390 1.00 0.00 C ATOM 286 C LYS A 23 0.178 -5.286 -0.898 1.00 0.00 C ATOM 287 O LYS A 23 0.695 -4.260 -0.455 1.00 0.00 O ATOM 288 CB LYS A 23 -1.001 -6.587 0.884 1.00 0.00 C ATOM 289 CG LYS A 23 -0.175 -5.891 1.952 1.00 0.00 C ATOM 290 CD LYS A 23 -1.027 -4.956 2.793 1.00 0.00 C ATOM 291 CE LYS A 23 -0.168 -3.971 3.573 1.00 0.00 C ATOM 292 NZ LYS A 23 0.165 -2.765 2.766 1.00 0.00 N ATOM 0 H LYS A 23 -1.656 -7.533 -1.397 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.787 -4.881 -0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.983 -6.825 1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.525 -7.533 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.292 -6.636 2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.630 -5.327 1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.715 -4.409 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.634 -5.539 3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.694 -3.668 4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.752 -4.462 3.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.054 -2.351 3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.274 -3.035 1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.600 -2.066 2.855 1.00 0.00 H new ATOM 306 N SER A 24 0.751 -6.040 -1.830 1.00 0.00 N ATOM 307 CA SER A 24 2.051 -5.701 -2.396 1.00 0.00 C ATOM 308 C SER A 24 1.900 -4.709 -3.546 1.00 0.00 C ATOM 309 O SER A 24 2.808 -3.928 -3.828 1.00 0.00 O ATOM 310 CB SER A 24 2.763 -6.963 -2.887 1.00 0.00 C ATOM 311 OG SER A 24 4.170 -6.804 -2.842 1.00 0.00 O ATOM 0 H SER A 24 0.335 -6.891 -2.209 1.00 0.00 H new ATOM 0 HA SER A 24 2.650 -5.236 -1.613 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.470 -7.813 -2.271 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.451 -7.187 -3.907 1.00 0.00 H new ATOM 0 HG SER A 24 4.602 -7.624 -3.159 1.00 0.00 H new ATOM 317 N GLN A 25 0.747 -4.748 -4.205 1.00 0.00 N ATOM 318 CA GLN A 25 0.477 -3.854 -5.325 1.00 0.00 C ATOM 319 C GLN A 25 0.336 -2.412 -4.848 1.00 0.00 C ATOM 320 O GLN A 25 0.521 -1.471 -5.621 1.00 0.00 O ATOM 321 CB GLN A 25 -0.794 -4.288 -6.057 1.00 0.00 C ATOM 322 CG GLN A 25 -0.579 -5.452 -7.011 1.00 0.00 C ATOM 323 CD GLN A 25 -1.540 -5.431 -8.183 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.566 -4.478 -8.963 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.338 -6.485 -8.314 1.00 0.00 N ATOM 0 H GLN A 25 -0.015 -5.389 -3.983 1.00 0.00 H new ATOM 0 HA GLN A 25 1.321 -3.909 -6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.550 -4.566 -5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.189 -3.440 -6.615 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.445 -5.426 -7.385 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.696 -6.389 -6.467 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.283 -7.253 -7.645 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.006 -6.527 -9.084 1.00 0.00 H new ATOM 334 N LEU A 26 0.007 -2.246 -3.572 1.00 0.00 N ATOM 335 CA LEU A 26 -0.160 -0.918 -2.992 1.00 0.00 C ATOM 336 C LEU A 26 1.166 -0.389 -2.453 1.00 0.00 C ATOM 337 O LEU A 26 1.557 0.742 -2.741 1.00 0.00 O ATOM 338 CB LEU A 26 -1.200 -0.956 -1.871 1.00 0.00 C ATOM 339 CG LEU A 26 -1.199 0.235 -0.913 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.604 1.507 -1.642 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.127 -0.026 0.264 1.00 0.00 C ATOM 0 H LEU A 26 -0.149 -3.014 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.506 -0.246 -3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.189 -1.032 -2.323 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.045 -1.865 -1.289 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.187 0.367 -0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.598 2.344 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.900 1.703 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.606 1.387 -2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.113 0.833 0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.142 -0.185 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.792 -0.913 0.802 1.00 0.00 H new ATOM 353 N ILE A 27 1.853 -1.216 -1.672 1.00 0.00 N ATOM 354 CA ILE A 27 3.136 -0.832 -1.096 1.00 0.00 C ATOM 355 C ILE A 27 4.089 -0.319 -2.170 1.00 0.00 C ATOM 356 O ILE A 27 4.820 0.648 -1.954 1.00 0.00 O ATOM 357 CB ILE A 27 3.797 -2.012 -0.359 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.859 -2.558 0.720 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.121 -1.579 0.252 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.178 -3.978 1.135 1.00 0.00 C ATOM 0 H ILE A 27 1.543 -2.155 -1.424 1.00 0.00 H new ATOM 0 HA ILE A 27 2.936 -0.034 -0.381 1.00 0.00 H new ATOM 0 HB ILE A 27 3.994 -2.807 -1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.911 -1.912 1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.833 -2.517 0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.576 -2.423 0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.790 -1.233 -0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.947 -0.770 0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.474 -4.300 1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.098 -4.636 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.192 -4.022 1.532 1.00 0.00 H new ATOM 372 N ILE A 28 4.075 -0.973 -3.327 1.00 0.00 N ATOM 373 CA ILE A 28 4.936 -0.581 -4.435 1.00 0.00 C ATOM 374 C ILE A 28 4.501 0.758 -5.022 1.00 0.00 C ATOM 375 O ILE A 28 5.320 1.513 -5.547 1.00 0.00 O ATOM 376 CB ILE A 28 4.936 -1.642 -5.551 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.469 -2.974 -5.018 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.767 -1.168 -6.734 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.085 -4.163 -5.870 1.00 0.00 C ATOM 0 H ILE A 28 3.477 -1.776 -3.521 1.00 0.00 H new ATOM 0 HA ILE A 28 5.945 -0.489 -4.033 1.00 0.00 H new ATOM 0 HB ILE A 28 3.911 -1.791 -5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.556 -2.921 -4.952 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.095 -3.127 -4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.757 -1.929 -7.514 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.347 -0.241 -7.126 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.793 -0.993 -6.411 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.497 -5.072 -5.432 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.999 -4.242 -5.916 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.482 -4.033 -6.877 1.00 0.00 H new ATOM 391 N HIS A 29 3.207 1.046 -4.930 1.00 0.00 N ATOM 392 CA HIS A 29 2.663 2.295 -5.450 1.00 0.00 C ATOM 393 C HIS A 29 3.011 3.463 -4.531 1.00 0.00 C ATOM 394 O HIS A 29 3.435 4.522 -4.993 1.00 0.00 O ATOM 395 CB HIS A 29 1.146 2.189 -5.607 1.00 0.00 C ATOM 396 CG HIS A 29 0.453 3.517 -5.643 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.278 4.243 -6.802 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.111 4.249 -4.654 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.362 5.364 -6.525 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.611 5.392 -5.228 1.00 0.00 N ATOM 0 H HIS A 29 2.516 0.431 -4.500 1.00 0.00 H new ATOM 0 HA HIS A 29 3.110 2.478 -6.427 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.921 1.646 -6.525 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.744 1.601 -4.782 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.159 3.984 -3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.635 6.128 -7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.096 6.141 -4.733 1.00 0.00 H new ATOM 408 N GLN A 30 2.827 3.262 -3.231 1.00 0.00 N ATOM 409 CA GLN A 30 3.121 4.299 -2.249 1.00 0.00 C ATOM 410 C GLN A 30 4.541 4.826 -2.421 1.00 0.00 C ATOM 411 O GLN A 30 4.868 5.920 -1.961 1.00 0.00 O ATOM 412 CB GLN A 30 2.934 3.757 -0.831 1.00 0.00 C ATOM 413 CG GLN A 30 1.481 3.502 -0.463 1.00 0.00 C ATOM 414 CD GLN A 30 1.247 3.519 1.035 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.258 4.577 1.665 1.00 0.00 O ATOM 416 NE2 GLN A 30 1.033 2.343 1.614 1.00 0.00 N ATOM 0 H GLN A 30 2.476 2.391 -2.833 1.00 0.00 H new ATOM 0 HA GLN A 30 2.426 5.123 -2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.494 2.827 -0.730 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.361 4.465 -0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.853 4.258 -0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.173 2.537 -0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.033 1.491 1.053 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.869 2.292 2.619 1.00 0.00 H new ATOM 425 N ARG A 31 5.382 4.041 -3.087 1.00 0.00 N ATOM 426 CA ARG A 31 6.768 4.428 -3.319 1.00 0.00 C ATOM 427 C ARG A 31 6.845 5.687 -4.177 1.00 0.00 C ATOM 428 O ARG A 31 7.520 6.654 -3.822 1.00 0.00 O ATOM 429 CB ARG A 31 7.531 3.288 -3.997 1.00 0.00 C ATOM 430 CG ARG A 31 7.534 1.996 -3.197 1.00 0.00 C ATOM 431 CD ARG A 31 8.729 1.124 -3.550 1.00 0.00 C ATOM 432 NE ARG A 31 9.911 1.473 -2.767 1.00 0.00 N ATOM 433 CZ ARG A 31 10.155 0.995 -1.552 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.303 0.153 -0.984 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.253 1.360 -0.902 1.00 0.00 N ATOM 0 H ARG A 31 5.127 3.133 -3.475 1.00 0.00 H new ATOM 0 HA ARG A 31 7.227 4.639 -2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.090 3.098 -4.975 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.561 3.602 -4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.553 2.227 -2.132 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.612 1.446 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.477 0.077 -3.379 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.953 1.229 -4.612 1.00 0.00 H new ATOM 0 HE ARG A 31 10.586 2.119 -3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.458 -0.129 -1.480 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.493 -0.213 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.911 2.008 -1.335 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.439 0.992 0.031 1.00 0.00 H new