USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 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 -10:sc= -2.31 USER MOD Set 1.2: A 16 CYS SG : rot -47:sc= 0.427 USER MOD Set 1.3: A 18 LYS NZ :NH3+ -132:sc= 0.36 (180deg=-0.00933) USER MOD Set 1.4: A 29 HIS : no HD1:sc= -3.34! C(o=-4.9!,f=-7.3!) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc=-0.00559 (180deg=-0.168) 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 23 LYS NZ :NH3+ -111:sc= -2.67! (180deg=-5.63!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0737 X(o=-0.074,f=-0.47) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.027 -4.023 -3.994 1.00 0.00 N ATOM 82 CA LYS A 9 -9.702 -3.725 -3.464 1.00 0.00 C ATOM 83 C LYS A 9 -9.795 -3.167 -2.048 1.00 0.00 C ATOM 84 O LYS A 9 -10.034 -1.977 -1.838 1.00 0.00 O ATOM 85 CB LYS A 9 -8.979 -2.726 -4.371 1.00 0.00 C ATOM 86 CG LYS A 9 -9.013 -3.105 -5.842 1.00 0.00 C ATOM 87 CD LYS A 9 -8.916 -1.880 -6.736 1.00 0.00 C ATOM 88 CE LYS A 9 -9.005 -2.255 -8.207 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.895 -3.159 -8.617 1.00 0.00 N ATOM 0 HA LYS A 9 -9.134 -4.655 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.432 -1.742 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.941 -2.642 -4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.189 -3.784 -6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.936 -3.643 -6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.717 -1.183 -6.488 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.975 -1.364 -6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.961 -2.742 -8.400 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.980 -1.350 -8.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.869 -3.229 -9.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.991 -2.777 -8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.048 -4.104 -8.210 1.00 0.00 H new ATOM 103 N PRO A 10 -9.601 -4.043 -1.051 1.00 0.00 N ATOM 104 CA PRO A 10 -9.656 -3.659 0.362 1.00 0.00 C ATOM 105 C PRO A 10 -8.477 -2.783 0.772 1.00 0.00 C ATOM 106 O PRO A 10 -8.441 -2.253 1.882 1.00 0.00 O ATOM 107 CB PRO A 10 -9.605 -5.002 1.097 1.00 0.00 C ATOM 108 CG PRO A 10 -8.915 -5.924 0.152 1.00 0.00 C ATOM 109 CD PRO A 10 -9.311 -5.476 -1.228 1.00 0.00 C ATOM 0 HA PRO A 10 -10.542 -3.066 0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.060 -4.918 2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.606 -5.359 1.339 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.834 -5.878 0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.214 -6.958 0.327 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.509 -5.638 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.182 -6.020 -1.593 1.00 0.00 H new ATOM 117 N TYR A 11 -7.515 -2.635 -0.131 1.00 0.00 N ATOM 118 CA TYR A 11 -6.333 -1.824 0.137 1.00 0.00 C ATOM 119 C TYR A 11 -6.392 -0.505 -0.628 1.00 0.00 C ATOM 120 O TYR A 11 -6.583 -0.488 -1.843 1.00 0.00 O ATOM 121 CB TYR A 11 -5.065 -2.591 -0.244 1.00 0.00 C ATOM 122 CG TYR A 11 -4.975 -3.963 0.385 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.626 -5.052 -0.181 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.241 -4.170 1.546 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.548 -6.307 0.390 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.156 -5.422 2.124 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.811 -6.487 1.542 1.00 0.00 C ATOM 128 OH TYR A 11 -4.730 -7.736 2.116 1.00 0.00 O ATOM 0 H TYR A 11 -7.530 -3.066 -1.055 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.310 -1.603 1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.025 -2.694 -1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.194 -2.007 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.203 -4.915 -1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.728 -3.338 2.005 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.061 -7.143 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.580 -5.566 3.026 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.172 -7.691 2.920 1.00 0.00 H new ATOM 138 N GLU A 12 -6.225 0.598 0.095 1.00 0.00 N ATOM 139 CA GLU A 12 -6.260 1.922 -0.515 1.00 0.00 C ATOM 140 C GLU A 12 -5.008 2.719 -0.158 1.00 0.00 C ATOM 141 O GLU A 12 -4.431 2.542 0.916 1.00 0.00 O ATOM 142 CB GLU A 12 -7.508 2.684 -0.064 1.00 0.00 C ATOM 143 CG GLU A 12 -8.714 2.461 -0.960 1.00 0.00 C ATOM 144 CD GLU A 12 -9.445 1.170 -0.645 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.532 0.813 0.549 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.931 0.517 -1.592 1.00 0.00 O ATOM 0 H GLU A 12 -6.064 0.601 1.102 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.293 1.794 -1.597 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.760 2.382 0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.281 3.750 -0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.402 3.299 -0.852 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.391 2.446 -2.001 1.00 0.00 H new ATOM 153 N CYS A 13 -4.593 3.596 -1.065 1.00 0.00 N ATOM 154 CA CYS A 13 -3.410 4.419 -0.849 1.00 0.00 C ATOM 155 C CYS A 13 -3.751 5.655 -0.021 1.00 0.00 C ATOM 156 O CYS A 13 -4.628 6.439 -0.387 1.00 0.00 O ATOM 157 CB CYS A 13 -2.804 4.841 -2.189 1.00 0.00 C ATOM 158 SG CYS A 13 -1.128 5.542 -2.059 1.00 0.00 S ATOM 0 H CYS A 13 -5.059 3.755 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.680 3.824 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.774 3.975 -2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.459 5.577 -2.656 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.840 5.748 -0.808 1.00 0.00 H new ATOM 163 N THR A 14 -3.052 5.824 1.097 1.00 0.00 N ATOM 164 CA THR A 14 -3.281 6.963 1.977 1.00 0.00 C ATOM 165 C THR A 14 -2.478 8.177 1.525 1.00 0.00 C ATOM 166 O THR A 14 -2.166 9.060 2.325 1.00 0.00 O ATOM 167 CB THR A 14 -2.910 6.630 3.435 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.550 6.189 3.506 1.00 0.00 O ATOM 169 CG2 THR A 14 -3.828 5.553 3.994 1.00 0.00 C ATOM 0 H THR A 14 -2.322 5.186 1.414 1.00 0.00 H new ATOM 0 HA THR A 14 -4.345 7.194 1.924 1.00 0.00 H new ATOM 0 HB THR A 14 -3.030 7.534 4.033 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.322 5.981 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.547 5.334 5.024 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.860 5.904 3.966 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.736 4.648 3.393 1.00 0.00 H new ATOM 177 N ASP A 15 -2.146 8.215 0.239 1.00 0.00 N ATOM 178 CA ASP A 15 -1.380 9.323 -0.320 1.00 0.00 C ATOM 179 C ASP A 15 -2.166 10.026 -1.422 1.00 0.00 C ATOM 180 O ASP A 15 -2.127 11.251 -1.543 1.00 0.00 O ATOM 181 CB ASP A 15 -0.044 8.821 -0.870 1.00 0.00 C ATOM 182 CG ASP A 15 1.060 8.857 0.168 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.111 9.831 0.948 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.873 7.910 0.202 1.00 0.00 O ATOM 0 H ASP A 15 -2.395 7.492 -0.436 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.189 10.040 0.479 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.164 7.800 -1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.246 9.431 -1.725 1.00 0.00 H new ATOM 189 N CYS A 16 -2.879 9.243 -2.225 1.00 0.00 N ATOM 190 CA CYS A 16 -3.674 9.789 -3.318 1.00 0.00 C ATOM 191 C CYS A 16 -5.119 9.307 -3.234 1.00 0.00 C ATOM 192 O CYS A 16 -6.048 10.034 -3.581 1.00 0.00 O ATOM 193 CB CYS A 16 -3.069 9.389 -4.665 1.00 0.00 C ATOM 194 SG CYS A 16 -2.939 7.589 -4.917 1.00 0.00 S ATOM 0 H CYS A 16 -2.922 8.228 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.667 10.876 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.676 9.814 -5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.076 9.830 -4.750 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.419 7.039 -3.860 1.00 0.00 H new ATOM 199 N GLY A 17 -5.300 8.074 -2.770 1.00 0.00 N ATOM 200 CA GLY A 17 -6.633 7.515 -2.648 1.00 0.00 C ATOM 201 C GLY A 17 -6.875 6.374 -3.616 1.00 0.00 C ATOM 202 O GLY A 17 -8.020 6.034 -3.914 1.00 0.00 O ATOM 0 H GLY A 17 -4.546 7.452 -2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.783 7.160 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.370 8.299 -2.824 1.00 0.00 H new ATOM 206 N LYS A 18 -5.793 5.782 -4.111 1.00 0.00 N ATOM 207 CA LYS A 18 -5.891 4.673 -5.052 1.00 0.00 C ATOM 208 C LYS A 18 -6.332 3.396 -4.344 1.00 0.00 C ATOM 209 O LYS A 18 -6.450 3.363 -3.120 1.00 0.00 O ATOM 210 CB LYS A 18 -4.547 4.445 -5.746 1.00 0.00 C ATOM 211 CG LYS A 18 -4.382 5.241 -7.030 1.00 0.00 C ATOM 212 CD LYS A 18 -3.037 4.972 -7.684 1.00 0.00 C ATOM 213 CE LYS A 18 -2.787 5.914 -8.852 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.405 7.278 -8.392 1.00 0.00 N ATOM 0 H LYS A 18 -4.838 6.052 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.640 4.930 -5.801 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.743 4.709 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.439 3.384 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.183 4.984 -7.724 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.476 6.305 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.243 5.087 -6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.001 3.940 -8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.996 5.509 -9.483 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.685 5.976 -9.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.969 7.987 -8.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.583 7.363 -7.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.395 7.438 -8.581 1.00 0.00 H new ATOM 228 N ALA A 19 -6.573 2.346 -5.123 1.00 0.00 N ATOM 229 CA ALA A 19 -6.997 1.066 -4.569 1.00 0.00 C ATOM 230 C ALA A 19 -6.252 -0.091 -5.227 1.00 0.00 C ATOM 231 O ALA A 19 -5.950 -0.050 -6.420 1.00 0.00 O ATOM 232 CB ALA A 19 -8.499 0.891 -4.735 1.00 0.00 C ATOM 0 H ALA A 19 -6.482 2.357 -6.139 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.757 1.061 -3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.802 -0.069 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.019 1.694 -4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.754 0.922 -5.794 1.00 0.00 H new ATOM 238 N PHE A 20 -5.958 -1.122 -4.442 1.00 0.00 N ATOM 239 CA PHE A 20 -5.246 -2.290 -4.948 1.00 0.00 C ATOM 240 C PHE A 20 -5.782 -3.570 -4.314 1.00 0.00 C ATOM 241 O PHE A 20 -5.912 -3.665 -3.095 1.00 0.00 O ATOM 242 CB PHE A 20 -3.747 -2.159 -4.671 1.00 0.00 C ATOM 243 CG PHE A 20 -3.147 -0.889 -5.203 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.347 0.315 -4.547 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.384 -0.899 -6.359 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.797 1.486 -5.033 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.830 0.268 -6.850 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.038 1.462 -6.187 1.00 0.00 C ATOM 0 H PHE A 20 -6.202 -1.173 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.406 -2.344 -6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.579 -2.208 -3.595 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.228 -3.009 -5.113 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.940 0.339 -3.645 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.220 -1.829 -6.883 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.960 2.418 -4.512 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.235 0.247 -7.751 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.608 2.375 -6.570 1.00 0.00 H new ATOM 258 N GLY A 21 -6.093 -4.553 -5.154 1.00 0.00 N ATOM 259 CA GLY A 21 -6.612 -5.815 -4.659 1.00 0.00 C ATOM 260 C GLY A 21 -5.599 -6.571 -3.823 1.00 0.00 C ATOM 261 O GLY A 21 -5.958 -7.472 -3.063 1.00 0.00 O ATOM 0 H GLY A 21 -5.995 -4.498 -6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.504 -5.628 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.917 -6.435 -5.502 1.00 0.00 H new ATOM 265 N LEU A 22 -4.329 -6.206 -3.962 1.00 0.00 N ATOM 266 CA LEU A 22 -3.260 -6.857 -3.214 1.00 0.00 C ATOM 267 C LEU A 22 -2.562 -5.867 -2.287 1.00 0.00 C ATOM 268 O LEU A 22 -2.638 -4.654 -2.486 1.00 0.00 O ATOM 269 CB LEU A 22 -2.243 -7.478 -4.174 1.00 0.00 C ATOM 270 CG LEU A 22 -2.506 -8.927 -4.586 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.281 -9.519 -5.265 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.903 -9.761 -3.376 1.00 0.00 C ATOM 0 H LEU A 22 -4.015 -5.463 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.704 -7.645 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.204 -6.866 -5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.258 -7.426 -3.711 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.332 -8.939 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.487 -10.550 -5.551 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.041 -8.937 -6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.436 -9.495 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.086 -10.789 -3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.098 -9.742 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.809 -9.349 -2.932 1.00 0.00 H new ATOM 284 N LYS A 23 -1.880 -6.391 -1.275 1.00 0.00 N ATOM 285 CA LYS A 23 -1.165 -5.555 -0.319 1.00 0.00 C ATOM 286 C LYS A 23 0.205 -5.159 -0.860 1.00 0.00 C ATOM 287 O LYS A 23 0.740 -4.106 -0.513 1.00 0.00 O ATOM 288 CB LYS A 23 -1.005 -6.290 1.014 1.00 0.00 C ATOM 289 CG LYS A 23 -0.069 -5.592 1.986 1.00 0.00 C ATOM 290 CD LYS A 23 -0.791 -4.517 2.780 1.00 0.00 C ATOM 291 CE LYS A 23 0.081 -3.972 3.901 1.00 0.00 C ATOM 292 NZ LYS A 23 1.254 -3.219 3.374 1.00 0.00 N ATOM 0 H LYS A 23 -1.807 -7.392 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.749 -4.649 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.985 -6.397 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.631 -7.296 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.359 -6.325 2.670 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.760 -5.145 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.080 -3.704 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.710 -4.928 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.514 -3.318 4.539 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.428 -4.796 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.125 -3.751 3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.152 -3.092 2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.304 -2.288 3.835 1.00 0.00 H new ATOM 306 N SER A 24 0.768 -6.009 -1.713 1.00 0.00 N ATOM 307 CA SER A 24 2.077 -5.749 -2.300 1.00 0.00 C ATOM 308 C SER A 24 1.962 -4.787 -3.479 1.00 0.00 C ATOM 309 O SER A 24 2.892 -4.037 -3.774 1.00 0.00 O ATOM 310 CB SER A 24 2.724 -7.058 -2.757 1.00 0.00 C ATOM 311 OG SER A 24 3.883 -6.810 -3.534 1.00 0.00 O ATOM 0 H SER A 24 0.338 -6.884 -2.013 1.00 0.00 H new ATOM 0 HA SER A 24 2.705 -5.289 -1.537 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.987 -7.660 -1.887 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.008 -7.637 -3.341 1.00 0.00 H new ATOM 0 HG SER A 24 4.279 -7.662 -3.812 1.00 0.00 H new ATOM 317 N GLN A 25 0.814 -4.815 -4.148 1.00 0.00 N ATOM 318 CA GLN A 25 0.576 -3.947 -5.295 1.00 0.00 C ATOM 319 C GLN A 25 0.452 -2.491 -4.858 1.00 0.00 C ATOM 320 O GLN A 25 0.770 -1.575 -5.618 1.00 0.00 O ATOM 321 CB GLN A 25 -0.690 -4.380 -6.036 1.00 0.00 C ATOM 322 CG GLN A 25 -0.476 -5.562 -6.967 1.00 0.00 C ATOM 323 CD GLN A 25 -1.408 -5.540 -8.162 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.589 -4.504 -8.803 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.004 -6.686 -8.470 1.00 0.00 N ATOM 0 H GLN A 25 0.034 -5.430 -3.915 1.00 0.00 H new ATOM 0 HA GLN A 25 1.429 -4.034 -5.968 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.458 -4.637 -5.306 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.069 -3.537 -6.614 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.556 -5.562 -7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.625 -6.488 -6.412 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.825 -7.520 -7.911 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.641 -6.732 -9.265 1.00 0.00 H new ATOM 334 N LEU A 26 -0.014 -2.284 -3.631 1.00 0.00 N ATOM 335 CA LEU A 26 -0.181 -0.938 -3.093 1.00 0.00 C ATOM 336 C LEU A 26 1.151 -0.378 -2.604 1.00 0.00 C ATOM 337 O LEU A 26 1.535 0.736 -2.961 1.00 0.00 O ATOM 338 CB LEU A 26 -1.195 -0.948 -1.948 1.00 0.00 C ATOM 339 CG LEU A 26 -1.227 0.303 -1.069 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.682 1.509 -1.875 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.136 0.088 0.132 1.00 0.00 C ATOM 0 H LEU A 26 -0.283 -3.031 -2.990 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.552 -0.297 -3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.189 -1.096 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.987 -1.809 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.217 0.494 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.699 2.390 -1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.992 1.675 -2.702 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.682 1.327 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.146 0.988 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.148 -0.129 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.766 -0.750 0.723 1.00 0.00 H new ATOM 353 N ILE A 27 1.851 -1.158 -1.788 1.00 0.00 N ATOM 354 CA ILE A 27 3.141 -0.741 -1.253 1.00 0.00 C ATOM 355 C ILE A 27 4.052 -0.219 -2.359 1.00 0.00 C ATOM 356 O ILE A 27 4.597 0.881 -2.261 1.00 0.00 O ATOM 357 CB ILE A 27 3.849 -1.898 -0.524 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.990 -2.398 0.639 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.216 -1.453 -0.026 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.414 -3.752 1.165 1.00 0.00 C ATOM 0 H ILE A 27 1.547 -2.082 -1.483 1.00 0.00 H new ATOM 0 HA ILE A 27 2.943 0.060 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 27 3.990 -2.719 -1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.034 -1.672 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.951 -2.452 0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.704 -2.282 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.827 -1.140 -0.872 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.098 -0.618 0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.761 -4.043 1.988 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.343 -4.491 0.367 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.443 -3.698 1.520 1.00 0.00 H new ATOM 372 N ILE A 28 4.211 -1.014 -3.412 1.00 0.00 N ATOM 373 CA ILE A 28 5.053 -0.631 -4.538 1.00 0.00 C ATOM 374 C ILE A 28 4.632 0.721 -5.104 1.00 0.00 C ATOM 375 O ILE A 28 5.469 1.509 -5.545 1.00 0.00 O ATOM 376 CB ILE A 28 5.003 -1.683 -5.662 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.547 -3.022 -5.160 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.792 -1.204 -6.871 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.100 -4.205 -5.991 1.00 0.00 C ATOM 0 H ILE A 28 3.767 -1.927 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 28 6.073 -0.563 -4.160 1.00 0.00 H new ATOM 0 HB ILE A 28 3.965 -1.823 -5.963 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.636 -2.983 -5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.228 -3.171 -4.129 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.747 -1.958 -7.657 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.364 -0.271 -7.238 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.831 -1.039 -6.585 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.523 -5.121 -5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.012 -4.269 -5.977 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.443 -4.078 -7.018 1.00 0.00 H new ATOM 391 N HIS A 29 3.329 0.984 -5.087 1.00 0.00 N ATOM 392 CA HIS A 29 2.797 2.243 -5.596 1.00 0.00 C ATOM 393 C HIS A 29 3.194 3.406 -4.692 1.00 0.00 C ATOM 394 O HIS A 29 3.739 4.407 -5.156 1.00 0.00 O ATOM 395 CB HIS A 29 1.274 2.168 -5.711 1.00 0.00 C ATOM 396 CG HIS A 29 0.608 3.509 -5.726 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.714 4.390 -6.781 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.179 4.117 -4.807 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.023 5.483 -6.509 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.529 5.342 -5.318 1.00 0.00 N ATOM 0 H HIS A 29 2.623 0.342 -4.727 1.00 0.00 H new ATOM 0 HA HIS A 29 3.221 2.414 -6.586 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.013 1.631 -6.623 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.883 1.587 -4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.476 3.713 -3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.074 6.345 -7.152 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.120 6.031 -4.853 1.00 0.00 H new ATOM 408 N GLN A 30 2.914 3.267 -3.400 1.00 0.00 N ATOM 409 CA GLN A 30 3.241 4.307 -2.432 1.00 0.00 C ATOM 410 C GLN A 30 4.659 4.825 -2.647 1.00 0.00 C ATOM 411 O GLN A 30 4.986 5.948 -2.262 1.00 0.00 O ATOM 412 CB GLN A 30 3.092 3.772 -1.007 1.00 0.00 C ATOM 413 CG GLN A 30 1.648 3.682 -0.539 1.00 0.00 C ATOM 414 CD GLN A 30 1.501 2.908 0.756 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.491 2.563 1.402 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.262 2.630 1.143 1.00 0.00 N ATOM 0 H GLN A 30 2.462 2.445 -3.000 1.00 0.00 H new ATOM 0 HA GLN A 30 2.546 5.134 -2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.546 2.783 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.647 4.417 -0.326 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.251 4.688 -0.404 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.048 3.204 -1.314 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.530 2.935 0.577 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.102 2.111 2.006 1.00 0.00 H new ATOM 425 N ARG A 31 5.498 3.999 -3.264 1.00 0.00 N ATOM 426 CA ARG A 31 6.882 4.374 -3.528 1.00 0.00 C ATOM 427 C ARG A 31 6.952 5.694 -4.290 1.00 0.00 C ATOM 428 O ARG A 31 7.830 6.522 -4.042 1.00 0.00 O ATOM 429 CB ARG A 31 7.587 3.274 -4.326 1.00 0.00 C ATOM 430 CG ARG A 31 7.660 1.944 -3.595 1.00 0.00 C ATOM 431 CD ARG A 31 8.754 1.054 -4.165 1.00 0.00 C ATOM 432 NE ARG A 31 10.088 1.562 -3.855 1.00 0.00 N ATOM 433 CZ ARG A 31 10.672 1.420 -2.670 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.041 0.789 -1.688 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.888 1.909 -2.465 1.00 0.00 N ATOM 0 H ARG A 31 5.244 3.067 -3.590 1.00 0.00 H new ATOM 0 HA ARG A 31 7.387 4.500 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.064 3.131 -5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.598 3.603 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.847 2.120 -2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.699 1.434 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.647 0.046 -3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.636 0.981 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 31 10.599 2.053 -4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.106 0.412 -1.842 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.491 0.681 -0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.376 2.395 -3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.335 1.799 -1.555 1.00 0.00 H new