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 20:sc= -1.49 USER MOD Set 1.2: A 16 CYS SG : rot -51:sc= -0.835 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.36 X(o=-2.7,f=-3.1) 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=-0.016) USER MOD Single : A 30 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.094 -3.775 -4.282 1.00 0.00 N ATOM 82 CA LYS A 9 -9.769 -3.513 -3.732 1.00 0.00 C ATOM 83 C LYS A 9 -9.863 -3.065 -2.277 1.00 0.00 C ATOM 84 O LYS A 9 -10.126 -1.900 -1.977 1.00 0.00 O ATOM 85 CB LYS A 9 -9.052 -2.445 -4.561 1.00 0.00 C ATOM 86 CG LYS A 9 -8.879 -2.824 -6.022 1.00 0.00 C ATOM 87 CD LYS A 9 -8.511 -1.618 -6.870 1.00 0.00 C ATOM 88 CE LYS A 9 -8.351 -1.995 -8.335 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.654 -0.931 -9.109 1.00 0.00 N ATOM 0 HA LYS A 9 -9.196 -4.440 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.613 -1.512 -4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.071 -2.256 -4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.103 -3.584 -6.112 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.803 -3.265 -6.396 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.282 -0.854 -6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.582 -1.183 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.790 -2.926 -8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.333 -2.178 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.565 -1.226 -10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.202 -0.049 -9.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.707 -0.774 -8.708 1.00 0.00 H new ATOM 103 N PRO A 10 -9.640 -4.008 -1.350 1.00 0.00 N ATOM 104 CA PRO A 10 -9.692 -3.733 0.089 1.00 0.00 C ATOM 105 C PRO A 10 -8.530 -2.863 0.555 1.00 0.00 C ATOM 106 O PRO A 10 -8.503 -2.406 1.698 1.00 0.00 O ATOM 107 CB PRO A 10 -9.605 -5.125 0.720 1.00 0.00 C ATOM 108 CG PRO A 10 -8.903 -5.958 -0.296 1.00 0.00 C ATOM 109 CD PRO A 10 -9.321 -5.417 -1.636 1.00 0.00 C ATOM 0 HA PRO A 10 -10.590 -3.180 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.054 -5.100 1.660 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.596 -5.522 0.941 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.822 -5.897 -0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.177 -7.008 -0.196 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.523 -5.507 -2.373 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.183 -5.952 -2.034 1.00 0.00 H new ATOM 117 N TYR A 11 -7.572 -2.637 -0.337 1.00 0.00 N ATOM 118 CA TYR A 11 -6.405 -1.823 -0.016 1.00 0.00 C ATOM 119 C TYR A 11 -6.452 -0.489 -0.754 1.00 0.00 C ATOM 120 O TYR A 11 -6.534 -0.449 -1.981 1.00 0.00 O ATOM 121 CB TYR A 11 -5.120 -2.572 -0.374 1.00 0.00 C ATOM 122 CG TYR A 11 -5.050 -3.967 0.206 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.605 -5.049 -0.467 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.431 -4.202 1.427 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.544 -6.325 0.060 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.364 -5.474 1.961 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.922 -6.532 1.274 1.00 0.00 C ATOM 128 OH TYR A 11 -4.859 -7.801 1.802 1.00 0.00 O ATOM 0 H TYR A 11 -7.580 -3.006 -1.288 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.415 -1.625 1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.036 -2.634 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.264 -1.997 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.092 -4.890 -1.418 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.994 -3.376 1.968 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.981 -7.155 -0.475 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.878 -5.639 2.911 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.387 -7.775 2.661 1.00 0.00 H new ATOM 138 N GLU A 12 -6.399 0.602 0.004 1.00 0.00 N ATOM 139 CA GLU A 12 -6.435 1.938 -0.578 1.00 0.00 C ATOM 140 C GLU A 12 -5.219 2.753 -0.147 1.00 0.00 C ATOM 141 O GLU A 12 -4.758 2.647 0.990 1.00 0.00 O ATOM 142 CB GLU A 12 -7.719 2.662 -0.167 1.00 0.00 C ATOM 143 CG GLU A 12 -8.877 2.437 -1.125 1.00 0.00 C ATOM 144 CD GLU A 12 -9.643 1.164 -0.824 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.641 0.731 0.347 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.246 0.600 -1.762 1.00 0.00 O ATOM 0 H GLU A 12 -6.331 0.587 1.022 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.415 1.834 -1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.012 2.328 0.828 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.517 3.731 -0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.557 3.287 -1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.497 2.395 -2.146 1.00 0.00 H new ATOM 153 N CYS A 13 -4.703 3.564 -1.063 1.00 0.00 N ATOM 154 CA CYS A 13 -3.539 4.397 -0.781 1.00 0.00 C ATOM 155 C CYS A 13 -3.952 5.686 -0.076 1.00 0.00 C ATOM 156 O CYS A 13 -4.458 6.616 -0.705 1.00 0.00 O ATOM 157 CB CYS A 13 -2.795 4.726 -2.076 1.00 0.00 C ATOM 158 SG CYS A 13 -1.273 5.697 -1.832 1.00 0.00 S ATOM 0 H CYS A 13 -5.072 3.663 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.875 3.839 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.542 3.795 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.464 5.278 -2.737 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.875 5.578 -0.600 1.00 0.00 H new ATOM 163 N THR A 14 -3.730 5.735 1.234 1.00 0.00 N ATOM 164 CA THR A 14 -4.079 6.909 2.024 1.00 0.00 C ATOM 165 C THR A 14 -3.350 8.149 1.519 1.00 0.00 C ATOM 166 O THR A 14 -3.778 9.276 1.766 1.00 0.00 O ATOM 167 CB THR A 14 -3.744 6.702 3.514 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.369 6.332 3.660 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.631 5.628 4.124 1.00 0.00 C ATOM 0 H THR A 14 -3.310 4.975 1.770 1.00 0.00 H new ATOM 0 HA THR A 14 -5.154 7.054 1.917 1.00 0.00 H new ATOM 0 HB THR A 14 -3.925 7.641 4.038 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.164 6.204 4.610 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.376 5.500 5.176 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.676 5.927 4.038 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.478 4.687 3.596 1.00 0.00 H new ATOM 177 N ASP A 15 -2.248 7.933 0.809 1.00 0.00 N ATOM 178 CA ASP A 15 -1.460 9.034 0.267 1.00 0.00 C ATOM 179 C ASP A 15 -2.286 9.862 -0.712 1.00 0.00 C ATOM 180 O ASP A 15 -2.495 11.058 -0.507 1.00 0.00 O ATOM 181 CB ASP A 15 -0.208 8.498 -0.430 1.00 0.00 C ATOM 182 CG ASP A 15 0.905 9.526 -0.492 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.897 10.354 -1.427 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.783 9.504 0.396 1.00 0.00 O ATOM 0 H ASP A 15 -1.880 7.006 0.595 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.159 9.676 1.095 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.148 7.613 0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.465 8.184 -1.442 1.00 0.00 H new ATOM 189 N CYS A 16 -2.753 9.219 -1.777 1.00 0.00 N ATOM 190 CA CYS A 16 -3.555 9.896 -2.789 1.00 0.00 C ATOM 191 C CYS A 16 -5.003 9.417 -2.745 1.00 0.00 C ATOM 192 O CYS A 16 -5.935 10.213 -2.849 1.00 0.00 O ATOM 193 CB CYS A 16 -2.968 9.654 -4.181 1.00 0.00 C ATOM 194 SG CYS A 16 -2.911 7.900 -4.669 1.00 0.00 S ATOM 0 H CYS A 16 -2.590 8.229 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.538 10.965 -2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.558 10.205 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.958 10.062 -4.214 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.347 7.205 -3.726 1.00 0.00 H new ATOM 199 N GLY A 17 -5.184 8.109 -2.589 1.00 0.00 N ATOM 200 CA GLY A 17 -6.520 7.546 -2.534 1.00 0.00 C ATOM 201 C GLY A 17 -6.705 6.395 -3.504 1.00 0.00 C ATOM 202 O GLY A 17 -7.820 5.912 -3.701 1.00 0.00 O ATOM 0 H GLY A 17 -4.429 7.429 -2.500 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.723 7.199 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.249 8.325 -2.757 1.00 0.00 H new ATOM 206 N LYS A 18 -5.609 5.955 -4.113 1.00 0.00 N ATOM 207 CA LYS A 18 -5.654 4.854 -5.068 1.00 0.00 C ATOM 208 C LYS A 18 -6.136 3.572 -4.398 1.00 0.00 C ATOM 209 O LYS A 18 -6.429 3.557 -3.203 1.00 0.00 O ATOM 210 CB LYS A 18 -4.272 4.631 -5.685 1.00 0.00 C ATOM 211 CG LYS A 18 -4.319 4.086 -7.102 1.00 0.00 C ATOM 212 CD LYS A 18 -3.120 4.542 -7.916 1.00 0.00 C ATOM 213 CE LYS A 18 -3.462 4.664 -9.393 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.250 4.892 -10.226 1.00 0.00 N ATOM 0 H LYS A 18 -4.678 6.344 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.359 5.118 -5.856 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.727 5.575 -5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.710 3.939 -5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.347 2.997 -7.073 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.237 4.415 -7.589 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.770 5.504 -7.542 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.302 3.833 -7.788 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.965 3.756 -9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.162 5.487 -9.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.526 4.970 -11.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.783 5.772 -9.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.593 4.094 -10.109 1.00 0.00 H new ATOM 228 N ALA A 19 -6.215 2.497 -5.175 1.00 0.00 N ATOM 229 CA ALA A 19 -6.658 1.209 -4.655 1.00 0.00 C ATOM 230 C ALA A 19 -5.863 0.064 -5.275 1.00 0.00 C ATOM 231 O ALA A 19 -5.248 0.222 -6.329 1.00 0.00 O ATOM 232 CB ALA A 19 -8.146 1.020 -4.911 1.00 0.00 C ATOM 0 H ALA A 19 -5.978 2.492 -6.167 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.481 1.199 -3.579 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.463 0.054 -4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.704 1.815 -4.416 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.338 1.056 -5.983 1.00 0.00 H new ATOM 238 N PHE A 20 -5.880 -1.088 -4.613 1.00 0.00 N ATOM 239 CA PHE A 20 -5.160 -2.259 -5.098 1.00 0.00 C ATOM 240 C PHE A 20 -5.725 -3.538 -4.486 1.00 0.00 C ATOM 241 O PHE A 20 -5.787 -3.680 -3.266 1.00 0.00 O ATOM 242 CB PHE A 20 -3.670 -2.139 -4.771 1.00 0.00 C ATOM 243 CG PHE A 20 -3.048 -0.865 -5.267 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.138 0.300 -4.523 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.373 -0.833 -6.477 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.566 1.474 -4.977 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.800 0.337 -6.935 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.897 1.493 -6.185 1.00 0.00 C ATOM 0 H PHE A 20 -6.385 -1.235 -3.739 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.285 -2.309 -6.180 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.537 -2.202 -3.691 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.141 -2.986 -5.208 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.661 0.291 -3.578 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.294 -1.733 -7.068 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.642 2.376 -4.387 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.276 0.348 -7.879 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.451 2.409 -6.542 1.00 0.00 H new ATOM 258 N GLY A 21 -6.137 -4.466 -5.344 1.00 0.00 N ATOM 259 CA GLY A 21 -6.693 -5.720 -4.871 1.00 0.00 C ATOM 260 C GLY A 21 -5.719 -6.495 -4.006 1.00 0.00 C ATOM 261 O GLY A 21 -6.126 -7.322 -3.188 1.00 0.00 O ATOM 0 H GLY A 21 -6.096 -4.372 -6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.601 -5.520 -4.301 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.982 -6.332 -5.726 1.00 0.00 H new ATOM 265 N LEU A 22 -4.430 -6.230 -4.186 1.00 0.00 N ATOM 266 CA LEU A 22 -3.394 -6.911 -3.416 1.00 0.00 C ATOM 267 C LEU A 22 -2.773 -5.971 -2.389 1.00 0.00 C ATOM 268 O LEU A 22 -2.941 -4.753 -2.463 1.00 0.00 O ATOM 269 CB LEU A 22 -2.310 -7.453 -4.350 1.00 0.00 C ATOM 270 CG LEU A 22 -2.519 -8.877 -4.864 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.245 -9.404 -5.507 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.966 -9.793 -3.734 1.00 0.00 C ATOM 0 H LEU A 22 -4.077 -5.549 -4.858 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.857 -7.743 -2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.231 -6.786 -5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.355 -7.413 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.303 -8.858 -5.621 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.412 -10.419 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.968 -8.763 -6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.441 -9.408 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.110 -10.802 -4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.205 -9.807 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.904 -9.426 -3.318 1.00 0.00 H new ATOM 284 N LYS A 23 -2.052 -6.543 -1.430 1.00 0.00 N ATOM 285 CA LYS A 23 -1.402 -5.757 -0.389 1.00 0.00 C ATOM 286 C LYS A 23 -0.017 -5.300 -0.837 1.00 0.00 C ATOM 287 O LYS A 23 0.466 -4.249 -0.416 1.00 0.00 O ATOM 288 CB LYS A 23 -1.289 -6.574 0.900 1.00 0.00 C ATOM 289 CG LYS A 23 -0.434 -5.912 1.967 1.00 0.00 C ATOM 290 CD LYS A 23 -1.257 -4.983 2.844 1.00 0.00 C ATOM 291 CE LYS A 23 -0.374 -4.178 3.785 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.044 -4.938 5.022 1.00 0.00 N ATOM 0 H LYS A 23 -1.903 -7.549 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.013 -4.874 -0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.288 -6.744 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.869 -7.552 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.035 -6.677 2.586 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.370 -5.349 1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.835 -4.305 2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.972 -5.567 3.424 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.547 -3.902 3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.880 -3.250 4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.559 -4.355 5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.921 -5.179 5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.461 -5.811 4.769 1.00 0.00 H new ATOM 306 N SER A 24 0.616 -6.096 -1.693 1.00 0.00 N ATOM 307 CA SER A 24 1.946 -5.774 -2.196 1.00 0.00 C ATOM 308 C SER A 24 1.867 -4.745 -3.319 1.00 0.00 C ATOM 309 O SER A 24 2.754 -3.905 -3.468 1.00 0.00 O ATOM 310 CB SER A 24 2.645 -7.040 -2.696 1.00 0.00 C ATOM 311 OG SER A 24 4.052 -6.873 -2.710 1.00 0.00 O ATOM 0 H SER A 24 0.229 -6.969 -2.053 1.00 0.00 H new ATOM 0 HA SER A 24 2.525 -5.348 -1.377 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.382 -7.882 -2.056 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.294 -7.281 -3.699 1.00 0.00 H new ATOM 0 HG SER A 24 4.476 -7.696 -3.032 1.00 0.00 H new ATOM 317 N GLN A 25 0.799 -4.818 -4.107 1.00 0.00 N ATOM 318 CA GLN A 25 0.605 -3.894 -5.217 1.00 0.00 C ATOM 319 C GLN A 25 0.523 -2.454 -4.719 1.00 0.00 C ATOM 320 O GLN A 25 0.926 -1.522 -5.415 1.00 0.00 O ATOM 321 CB GLN A 25 -0.666 -4.252 -5.990 1.00 0.00 C ATOM 322 CG GLN A 25 -0.474 -5.386 -6.984 1.00 0.00 C ATOM 323 CD GLN A 25 -1.414 -5.289 -8.169 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.326 -4.359 -8.972 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.322 -6.251 -8.286 1.00 0.00 N ATOM 0 H GLN A 25 0.055 -5.507 -3.997 1.00 0.00 H new ATOM 0 HA GLN A 25 1.463 -3.980 -5.883 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.446 -4.529 -5.281 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.018 -3.369 -6.523 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.556 -5.381 -7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.631 -6.338 -6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.360 -7.003 -7.598 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.982 -6.238 -9.064 1.00 0.00 H new ATOM 334 N LEU A 26 -0.002 -2.281 -3.511 1.00 0.00 N ATOM 335 CA LEU A 26 -0.138 -0.954 -2.920 1.00 0.00 C ATOM 336 C LEU A 26 1.196 -0.468 -2.361 1.00 0.00 C ATOM 337 O LEU A 26 1.635 0.644 -2.656 1.00 0.00 O ATOM 338 CB LEU A 26 -1.191 -0.974 -1.811 1.00 0.00 C ATOM 339 CG LEU A 26 -1.196 0.230 -0.868 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.527 1.503 -1.631 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.185 0.014 0.268 1.00 0.00 C ATOM 0 H LEU A 26 -0.340 -3.042 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.456 -0.265 -3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.175 -1.052 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.046 -1.876 -1.216 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.199 0.336 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.526 2.349 -0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.781 1.666 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.512 1.408 -2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.175 0.881 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.186 -0.118 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.903 -0.875 0.832 1.00 0.00 H new ATOM 353 N ILE A 27 1.836 -1.309 -1.556 1.00 0.00 N ATOM 354 CA ILE A 27 3.121 -0.966 -0.959 1.00 0.00 C ATOM 355 C ILE A 27 4.096 -0.452 -2.013 1.00 0.00 C ATOM 356 O ILE A 27 4.762 0.564 -1.814 1.00 0.00 O ATOM 357 CB ILE A 27 3.748 -2.175 -0.240 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.801 -2.702 0.839 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.090 -1.792 0.366 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.133 -4.103 1.303 1.00 0.00 C ATOM 0 H ILE A 27 1.486 -2.233 -1.302 1.00 0.00 H new ATOM 0 HA ILE A 27 2.931 -0.179 -0.229 1.00 0.00 H new ATOM 0 HB ILE A 27 3.913 -2.968 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.828 -2.028 1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.781 -2.687 0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.521 -2.656 0.871 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.764 -1.459 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.948 -0.986 1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.420 -4.411 2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.077 -4.789 0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.141 -4.120 1.718 1.00 0.00 H new ATOM 372 N ILE A 28 4.175 -1.161 -3.134 1.00 0.00 N ATOM 373 CA ILE A 28 5.066 -0.775 -4.220 1.00 0.00 C ATOM 374 C ILE A 28 4.681 0.585 -4.791 1.00 0.00 C ATOM 375 O ILE A 28 5.542 1.370 -5.192 1.00 0.00 O ATOM 376 CB ILE A 28 5.056 -1.817 -5.354 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.495 -3.184 -4.825 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.960 -1.369 -6.494 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.160 -4.328 -5.755 1.00 0.00 C ATOM 0 H ILE A 28 3.632 -2.006 -3.313 1.00 0.00 H new ATOM 0 HA ILE A 28 6.070 -0.718 -3.799 1.00 0.00 H new ATOM 0 HB ILE A 28 4.039 -1.906 -5.736 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.571 -3.169 -4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.021 -3.360 -3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.942 -2.116 -7.288 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.606 -0.415 -6.885 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.980 -1.255 -6.126 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.500 -5.266 -5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.082 -4.369 -5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.656 -4.175 -6.713 1.00 0.00 H new ATOM 391 N HIS A 29 3.380 0.860 -4.825 1.00 0.00 N ATOM 392 CA HIS A 29 2.880 2.128 -5.344 1.00 0.00 C ATOM 393 C HIS A 29 3.253 3.280 -4.417 1.00 0.00 C ATOM 394 O HIS A 29 3.823 4.280 -4.853 1.00 0.00 O ATOM 395 CB HIS A 29 1.362 2.068 -5.518 1.00 0.00 C ATOM 396 CG HIS A 29 0.708 3.415 -5.538 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.835 4.298 -6.590 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.084 4.029 -4.628 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.152 5.397 -6.325 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.416 5.259 -5.141 1.00 0.00 N ATOM 0 H HIS A 29 2.654 0.222 -4.499 1.00 0.00 H new ATOM 0 HA HIS A 29 3.343 2.303 -6.315 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.131 1.547 -6.447 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.935 1.478 -4.707 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.397 3.627 -3.676 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.072 6.261 -6.967 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.006 5.953 -4.682 1.00 0.00 H new ATOM 408 N GLN A 30 2.927 3.133 -3.137 1.00 0.00 N ATOM 409 CA GLN A 30 3.226 4.163 -2.149 1.00 0.00 C ATOM 410 C GLN A 30 4.665 4.649 -2.289 1.00 0.00 C ATOM 411 O GLN A 30 5.007 5.744 -1.842 1.00 0.00 O ATOM 412 CB GLN A 30 2.991 3.628 -0.736 1.00 0.00 C ATOM 413 CG GLN A 30 1.521 3.498 -0.372 1.00 0.00 C ATOM 414 CD GLN A 30 1.271 3.664 1.114 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.013 4.362 1.806 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.221 3.023 1.614 1.00 0.00 N ATOM 0 H GLN A 30 2.456 2.311 -2.760 1.00 0.00 H new ATOM 0 HA GLN A 30 2.558 5.006 -2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.468 2.652 -0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.477 4.291 -0.020 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.948 4.247 -0.919 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.157 2.522 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.368 2.455 1.004 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.003 3.099 2.608 1.00 0.00 H new ATOM 425 N ARG A 31 5.504 3.827 -2.912 1.00 0.00 N ATOM 426 CA ARG A 31 6.907 4.173 -3.108 1.00 0.00 C ATOM 427 C ARG A 31 7.042 5.449 -3.933 1.00 0.00 C ATOM 428 O ARG A 31 7.710 6.399 -3.523 1.00 0.00 O ATOM 429 CB ARG A 31 7.644 3.025 -3.801 1.00 0.00 C ATOM 430 CG ARG A 31 7.647 1.732 -3.002 1.00 0.00 C ATOM 431 CD ARG A 31 8.676 0.749 -3.536 1.00 0.00 C ATOM 432 NE ARG A 31 10.006 0.996 -2.986 1.00 0.00 N ATOM 433 CZ ARG A 31 10.403 0.557 -1.797 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.576 -0.148 -1.037 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.630 0.822 -1.366 1.00 0.00 N ATOM 0 H ARG A 31 5.237 2.918 -3.289 1.00 0.00 H new ATOM 0 HA ARG A 31 7.354 4.345 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.182 2.841 -4.771 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.674 3.328 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.860 1.950 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.656 1.279 -3.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.366 -0.267 -3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.714 0.819 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 31 10.666 1.535 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.633 -0.354 -1.365 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.883 -0.484 -0.124 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.269 1.363 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.934 0.484 -0.453 1.00 0.00 H new