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 28:sc= -1.04 USER MOD Set 1.2: A 16 CYS SG : rot -51:sc= 0.234 USER MOD Set 1.3: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HD1:sc= -2.85! C(o=-3.7!,f=-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 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) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.185 -4.159 -3.920 1.00 0.00 N ATOM 82 CA LYS A 9 -9.851 -3.846 -3.422 1.00 0.00 C ATOM 83 C LYS A 9 -9.916 -3.286 -2.004 1.00 0.00 C ATOM 84 O LYS A 9 -10.163 -2.098 -1.792 1.00 0.00 O ATOM 85 CB LYS A 9 -9.161 -2.842 -4.347 1.00 0.00 C ATOM 86 CG LYS A 9 -9.259 -3.205 -5.819 1.00 0.00 C ATOM 87 CD LYS A 9 -8.672 -2.116 -6.702 1.00 0.00 C ATOM 88 CE LYS A 9 -8.356 -2.638 -8.095 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.047 -1.533 -9.044 1.00 0.00 N ATOM 0 HA LYS A 9 -9.272 -4.770 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.602 -1.857 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.110 -2.767 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.734 -4.143 -5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.303 -3.368 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.375 -1.286 -6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.763 -1.725 -6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.508 -3.320 -8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.204 -3.212 -8.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.837 -1.930 -9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.866 -0.895 -9.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.222 -1.001 -8.701 1.00 0.00 H new ATOM 103 N PRO A 10 -9.690 -4.158 -1.011 1.00 0.00 N ATOM 104 CA PRO A 10 -9.716 -3.772 0.403 1.00 0.00 C ATOM 105 C PRO A 10 -8.537 -2.882 0.783 1.00 0.00 C ATOM 106 O PRO A 10 -8.491 -2.332 1.883 1.00 0.00 O ATOM 107 CB PRO A 10 -9.634 -5.112 1.138 1.00 0.00 C ATOM 108 CG PRO A 10 -8.957 -6.029 0.180 1.00 0.00 C ATOM 109 CD PRO A 10 -9.390 -5.588 -1.191 1.00 0.00 C ATOM 0 HA PRO A 10 -10.603 -3.189 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.069 -5.021 2.065 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.625 -5.479 1.404 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.874 -5.972 0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.241 -7.065 0.365 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.604 -5.744 -1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.264 -6.142 -1.534 1.00 0.00 H new ATOM 117 N TYR A 11 -7.586 -2.746 -0.134 1.00 0.00 N ATOM 118 CA TYR A 11 -6.405 -1.925 0.106 1.00 0.00 C ATOM 119 C TYR A 11 -6.461 -0.637 -0.711 1.00 0.00 C ATOM 120 O TYR A 11 -6.725 -0.664 -1.913 1.00 0.00 O ATOM 121 CB TYR A 11 -5.136 -2.706 -0.239 1.00 0.00 C ATOM 122 CG TYR A 11 -5.059 -4.061 0.426 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.655 -5.175 -0.152 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.392 -4.228 1.633 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.589 -6.416 0.453 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.318 -5.464 2.244 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.919 -6.555 1.650 1.00 0.00 C ATOM 128 OH TYR A 11 -4.849 -7.789 2.257 1.00 0.00 O ATOM 0 H TYR A 11 -7.610 -3.194 -1.050 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.386 -1.662 1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.083 -2.838 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.266 -2.117 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.179 -5.069 -1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.923 -3.376 2.102 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.059 -7.271 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.793 -5.576 3.181 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.341 -7.715 3.092 1.00 0.00 H new ATOM 138 N GLU A 12 -6.211 0.488 -0.049 1.00 0.00 N ATOM 139 CA GLU A 12 -6.234 1.786 -0.713 1.00 0.00 C ATOM 140 C GLU A 12 -5.058 2.648 -0.262 1.00 0.00 C ATOM 141 O GLU A 12 -4.630 2.581 0.890 1.00 0.00 O ATOM 142 CB GLU A 12 -7.551 2.509 -0.424 1.00 0.00 C ATOM 143 CG GLU A 12 -8.649 2.198 -1.428 1.00 0.00 C ATOM 144 CD GLU A 12 -9.426 0.945 -1.073 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.440 0.572 0.118 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.021 0.338 -1.988 1.00 0.00 O ATOM 0 H GLU A 12 -5.990 0.527 0.946 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.149 1.618 -1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.894 2.236 0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.371 3.584 -0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.335 3.043 -1.484 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.208 2.080 -2.418 1.00 0.00 H new ATOM 153 N CYS A 13 -4.540 3.458 -1.180 1.00 0.00 N ATOM 154 CA CYS A 13 -3.414 4.333 -0.880 1.00 0.00 C ATOM 155 C CYS A 13 -3.884 5.603 -0.177 1.00 0.00 C ATOM 156 O CYS A 13 -4.574 6.434 -0.768 1.00 0.00 O ATOM 157 CB CYS A 13 -2.665 4.694 -2.164 1.00 0.00 C ATOM 158 SG CYS A 13 -1.244 5.805 -1.909 1.00 0.00 S ATOM 0 H CYS A 13 -4.883 3.526 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.739 3.798 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.315 3.777 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.361 5.165 -2.858 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.766 5.631 -0.713 1.00 0.00 H new ATOM 163 N THR A 14 -3.505 5.748 1.089 1.00 0.00 N ATOM 164 CA THR A 14 -3.888 6.915 1.873 1.00 0.00 C ATOM 165 C THR A 14 -3.263 8.186 1.308 1.00 0.00 C ATOM 166 O THR A 14 -3.791 9.283 1.491 1.00 0.00 O ATOM 167 CB THR A 14 -3.472 6.763 3.348 1.00 0.00 C ATOM 168 OG1 THR A 14 -2.079 6.441 3.433 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.291 5.679 4.032 1.00 0.00 C ATOM 0 H THR A 14 -2.933 5.071 1.593 1.00 0.00 H new ATOM 0 HA THR A 14 -4.974 6.991 1.816 1.00 0.00 H new ATOM 0 HB THR A 14 -3.657 7.710 3.855 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.822 6.348 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.979 5.590 5.073 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.348 5.941 3.991 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.133 4.728 3.523 1.00 0.00 H new ATOM 177 N ASP A 15 -2.136 8.030 0.622 1.00 0.00 N ATOM 178 CA ASP A 15 -1.440 9.166 0.028 1.00 0.00 C ATOM 179 C ASP A 15 -2.326 9.875 -0.991 1.00 0.00 C ATOM 180 O ASP A 15 -2.597 11.070 -0.868 1.00 0.00 O ATOM 181 CB ASP A 15 -0.143 8.704 -0.639 1.00 0.00 C ATOM 182 CG ASP A 15 0.921 9.784 -0.646 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.800 10.732 -1.450 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.875 9.681 0.154 1.00 0.00 O ATOM 0 H ASP A 15 -1.685 7.129 0.463 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.200 9.870 0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.238 7.826 -0.117 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.354 8.399 -1.664 1.00 0.00 H new ATOM 189 N CYS A 16 -2.773 9.132 -1.997 1.00 0.00 N ATOM 190 CA CYS A 16 -3.627 9.689 -3.039 1.00 0.00 C ATOM 191 C CYS A 16 -5.062 9.192 -2.889 1.00 0.00 C ATOM 192 O CYS A 16 -6.012 9.968 -2.981 1.00 0.00 O ATOM 193 CB CYS A 16 -3.089 9.317 -4.422 1.00 0.00 C ATOM 194 SG CYS A 16 -3.103 7.529 -4.769 1.00 0.00 S ATOM 0 H CYS A 16 -2.558 8.142 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.624 10.774 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.682 9.828 -5.180 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.068 9.686 -4.514 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.534 6.892 -3.789 1.00 0.00 H new ATOM 199 N GLY A 17 -5.211 7.891 -2.657 1.00 0.00 N ATOM 200 CA GLY A 17 -6.533 7.313 -2.498 1.00 0.00 C ATOM 201 C GLY A 17 -6.816 6.225 -3.516 1.00 0.00 C ATOM 202 O GLY A 17 -7.973 5.899 -3.782 1.00 0.00 O ATOM 0 H GLY A 17 -4.440 7.228 -2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.627 6.900 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.283 8.098 -2.592 1.00 0.00 H new ATOM 206 N LYS A 18 -5.757 5.664 -4.089 1.00 0.00 N ATOM 207 CA LYS A 18 -5.896 4.607 -5.084 1.00 0.00 C ATOM 208 C LYS A 18 -6.364 3.308 -4.436 1.00 0.00 C ATOM 209 O LYS A 18 -6.525 3.233 -3.219 1.00 0.00 O ATOM 210 CB LYS A 18 -4.565 4.379 -5.805 1.00 0.00 C ATOM 211 CG LYS A 18 -4.392 5.235 -7.048 1.00 0.00 C ATOM 212 CD LYS A 18 -2.981 5.136 -7.601 1.00 0.00 C ATOM 213 CE LYS A 18 -2.854 5.853 -8.936 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.476 7.283 -8.765 1.00 0.00 N ATOM 0 H LYS A 18 -4.793 5.924 -3.882 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.646 4.921 -5.809 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.747 4.586 -5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.488 3.328 -6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.105 4.920 -7.810 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.618 6.274 -6.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.278 5.566 -6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.710 4.087 -7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.105 5.350 -9.548 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.800 5.789 -9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.400 7.736 -9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.203 7.769 -8.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.561 7.344 -8.275 1.00 0.00 H new ATOM 228 N ALA A 19 -6.580 2.286 -5.259 1.00 0.00 N ATOM 229 CA ALA A 19 -7.027 0.989 -4.765 1.00 0.00 C ATOM 230 C ALA A 19 -6.186 -0.140 -5.351 1.00 0.00 C ATOM 231 O ALA A 19 -5.705 -0.048 -6.480 1.00 0.00 O ATOM 232 CB ALA A 19 -8.498 0.778 -5.091 1.00 0.00 C ATOM 0 H ALA A 19 -6.453 2.331 -6.270 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.901 0.977 -3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.818 -0.194 -4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.091 1.562 -4.620 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.640 0.815 -6.171 1.00 0.00 H new ATOM 238 N PHE A 20 -6.012 -1.205 -4.575 1.00 0.00 N ATOM 239 CA PHE A 20 -5.227 -2.352 -5.017 1.00 0.00 C ATOM 240 C PHE A 20 -5.755 -3.643 -4.399 1.00 0.00 C ATOM 241 O PHE A 20 -5.737 -3.814 -3.180 1.00 0.00 O ATOM 242 CB PHE A 20 -3.754 -2.162 -4.648 1.00 0.00 C ATOM 243 CG PHE A 20 -3.168 -0.879 -5.164 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.389 0.316 -4.498 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.397 -0.868 -6.315 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.850 1.498 -4.970 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.856 0.311 -6.791 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.083 1.496 -6.119 1.00 0.00 C ATOM 0 H PHE A 20 -6.404 -1.298 -3.638 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.316 -2.425 -6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.653 -2.188 -3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.178 -3.000 -5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.989 0.324 -3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.217 -1.791 -6.846 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.028 2.422 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.256 0.306 -7.689 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.662 2.419 -6.491 1.00 0.00 H new ATOM 258 N GLY A 21 -6.227 -4.550 -5.249 1.00 0.00 N ATOM 259 CA GLY A 21 -6.755 -5.814 -4.768 1.00 0.00 C ATOM 260 C GLY A 21 -5.756 -6.574 -3.920 1.00 0.00 C ATOM 261 O GLY A 21 -6.133 -7.439 -3.128 1.00 0.00 O ATOM 0 H GLY A 21 -6.253 -4.432 -6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.656 -5.629 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.047 -6.429 -5.619 1.00 0.00 H new ATOM 265 N LEU A 22 -4.477 -6.254 -4.085 1.00 0.00 N ATOM 266 CA LEU A 22 -3.419 -6.915 -3.328 1.00 0.00 C ATOM 267 C LEU A 22 -2.757 -5.944 -2.356 1.00 0.00 C ATOM 268 O LEU A 22 -2.866 -4.726 -2.506 1.00 0.00 O ATOM 269 CB LEU A 22 -2.371 -7.496 -4.280 1.00 0.00 C ATOM 270 CG LEU A 22 -2.606 -8.935 -4.739 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.358 -9.494 -5.404 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.022 -9.808 -3.564 1.00 0.00 C ATOM 0 H LEU A 22 -4.147 -5.541 -4.736 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.868 -7.725 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.318 -6.858 -5.162 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.398 -7.446 -3.791 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.414 -8.935 -5.471 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.544 -10.519 -5.724 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.103 -8.884 -6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.531 -9.480 -4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.185 -10.829 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.236 -9.801 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.944 -9.420 -3.131 1.00 0.00 H new ATOM 284 N LYS A 23 -2.067 -6.490 -1.360 1.00 0.00 N ATOM 285 CA LYS A 23 -1.383 -5.673 -0.365 1.00 0.00 C ATOM 286 C LYS A 23 -0.010 -5.240 -0.867 1.00 0.00 C ATOM 287 O LYS A 23 0.497 -4.186 -0.484 1.00 0.00 O ATOM 288 CB LYS A 23 -1.238 -6.447 0.947 1.00 0.00 C ATOM 289 CG LYS A 23 -0.336 -5.764 1.960 1.00 0.00 C ATOM 290 CD LYS A 23 -1.102 -4.751 2.795 1.00 0.00 C ATOM 291 CE LYS A 23 -0.173 -3.966 3.709 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.925 -3.224 4.759 1.00 0.00 N ATOM 0 H LYS A 23 -1.967 -7.495 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.983 -4.780 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.225 -6.586 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.842 -7.439 0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.111 -6.513 2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.483 -5.265 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.634 -4.063 2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.854 -5.265 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.533 -4.648 4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.412 -3.263 3.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.257 -2.702 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.581 -2.554 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.463 -3.897 5.342 1.00 0.00 H new ATOM 306 N SER A 24 0.587 -6.060 -1.726 1.00 0.00 N ATOM 307 CA SER A 24 1.903 -5.762 -2.278 1.00 0.00 C ATOM 308 C SER A 24 1.796 -4.769 -3.431 1.00 0.00 C ATOM 309 O SER A 24 2.716 -3.989 -3.678 1.00 0.00 O ATOM 310 CB SER A 24 2.580 -7.047 -2.759 1.00 0.00 C ATOM 311 OG SER A 24 3.857 -6.776 -3.309 1.00 0.00 O ATOM 0 H SER A 24 0.180 -6.936 -2.055 1.00 0.00 H new ATOM 0 HA SER A 24 2.508 -5.314 -1.490 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.680 -7.743 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.954 -7.533 -3.507 1.00 0.00 H new ATOM 0 HG SER A 24 4.269 -7.614 -3.607 1.00 0.00 H new ATOM 317 N GLN A 25 0.668 -4.805 -4.132 1.00 0.00 N ATOM 318 CA GLN A 25 0.441 -3.908 -5.260 1.00 0.00 C ATOM 319 C GLN A 25 0.307 -2.464 -4.788 1.00 0.00 C ATOM 320 O GLN A 25 0.599 -1.527 -5.532 1.00 0.00 O ATOM 321 CB GLN A 25 -0.815 -4.326 -6.026 1.00 0.00 C ATOM 322 CG GLN A 25 -0.586 -5.481 -6.986 1.00 0.00 C ATOM 323 CD GLN A 25 -1.505 -5.430 -8.191 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.417 -4.520 -9.015 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.394 -6.411 -8.300 1.00 0.00 N ATOM 0 H GLN A 25 -0.103 -5.445 -3.940 1.00 0.00 H new ATOM 0 HA GLN A 25 1.302 -3.975 -5.925 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.589 -4.606 -5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.192 -3.469 -6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.450 -5.468 -7.324 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.737 -6.423 -6.458 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.432 -7.146 -7.593 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.039 -6.430 -9.090 1.00 0.00 H new ATOM 334 N LEU A 26 -0.137 -2.291 -3.548 1.00 0.00 N ATOM 335 CA LEU A 26 -0.311 -0.960 -2.976 1.00 0.00 C ATOM 336 C LEU A 26 1.012 -0.420 -2.442 1.00 0.00 C ATOM 337 O LEU A 26 1.403 0.706 -2.751 1.00 0.00 O ATOM 338 CB LEU A 26 -1.350 -0.997 -1.854 1.00 0.00 C ATOM 339 CG LEU A 26 -1.382 0.220 -0.929 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.764 1.471 -1.705 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.350 -0.011 0.223 1.00 0.00 C ATOM 0 H LEU A 26 -0.383 -3.056 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.662 -0.295 -3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.336 -1.113 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.169 -1.885 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.384 0.364 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.782 2.327 -1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.033 1.647 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.751 1.338 -2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.360 0.865 0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.352 -0.182 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.033 -0.882 0.796 1.00 0.00 H new ATOM 353 N ILE A 27 1.696 -1.230 -1.642 1.00 0.00 N ATOM 354 CA ILE A 27 2.976 -0.835 -1.068 1.00 0.00 C ATOM 355 C ILE A 27 3.920 -0.305 -2.143 1.00 0.00 C ATOM 356 O ILE A 27 4.530 0.752 -1.980 1.00 0.00 O ATOM 357 CB ILE A 27 3.654 -2.010 -0.340 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.757 -2.525 0.788 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.009 -1.585 0.205 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.180 -3.873 1.329 1.00 0.00 C ATOM 0 H ILE A 27 1.385 -2.164 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 27 2.768 -0.044 -0.348 1.00 0.00 H new ATOM 0 HB ILE A 27 3.809 -2.819 -1.053 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.758 -1.800 1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.732 -2.594 0.423 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.476 -2.427 0.717 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.647 -1.262 -0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.877 -0.762 0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.500 -4.175 2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.152 -4.612 0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.193 -3.805 1.724 1.00 0.00 H new ATOM 372 N ILE A 28 4.033 -1.045 -3.240 1.00 0.00 N ATOM 373 CA ILE A 28 4.900 -0.648 -4.343 1.00 0.00 C ATOM 374 C ILE A 28 4.519 0.730 -4.873 1.00 0.00 C ATOM 375 O ILE A 28 5.381 1.514 -5.272 1.00 0.00 O ATOM 376 CB ILE A 28 4.842 -1.664 -5.498 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.285 -3.046 -5.014 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.712 -1.199 -6.656 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.912 -4.166 -5.960 1.00 0.00 C ATOM 0 H ILE A 28 3.535 -1.923 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 28 5.916 -0.615 -3.950 1.00 0.00 H new ATOM 0 HB ILE A 28 3.812 -1.735 -5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.366 -3.044 -4.875 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.838 -3.241 -4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.661 -1.928 -7.465 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.355 -0.233 -7.014 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.744 -1.102 -6.320 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.257 -5.116 -5.553 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.829 -4.195 -6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.381 -3.995 -6.929 1.00 0.00 H new ATOM 391 N HIS A 29 3.222 1.021 -4.872 1.00 0.00 N ATOM 392 CA HIS A 29 2.726 2.306 -5.351 1.00 0.00 C ATOM 393 C HIS A 29 3.147 3.434 -4.414 1.00 0.00 C ATOM 394 O HIS A 29 3.719 4.433 -4.849 1.00 0.00 O ATOM 395 CB HIS A 29 1.202 2.274 -5.476 1.00 0.00 C ATOM 396 CG HIS A 29 0.579 3.634 -5.556 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.652 4.430 -6.679 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.132 4.337 -4.644 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.013 5.565 -6.454 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.472 5.533 -5.226 1.00 0.00 N ATOM 0 H HIS A 29 2.496 0.384 -4.545 1.00 0.00 H new ATOM 0 HA HIS A 29 3.160 2.492 -6.333 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.930 1.706 -6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.786 1.743 -4.620 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.385 4.017 -3.644 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.094 6.380 -7.155 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.012 6.276 -4.782 1.00 0.00 H new ATOM 408 N GLN A 30 2.861 3.266 -3.127 1.00 0.00 N ATOM 409 CA GLN A 30 3.209 4.272 -2.130 1.00 0.00 C ATOM 410 C GLN A 30 4.642 4.755 -2.322 1.00 0.00 C ATOM 411 O GLN A 30 5.009 5.839 -1.867 1.00 0.00 O ATOM 412 CB GLN A 30 3.034 3.704 -0.720 1.00 0.00 C ATOM 413 CG GLN A 30 1.585 3.630 -0.269 1.00 0.00 C ATOM 414 CD GLN A 30 1.444 3.186 1.173 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.432 2.871 1.837 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.212 3.159 1.668 1.00 0.00 N ATOM 0 H GLN A 30 2.390 2.444 -2.750 1.00 0.00 H new ATOM 0 HA GLN A 30 2.538 5.122 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.469 2.705 -0.683 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.593 4.321 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.120 4.608 -0.391 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.043 2.937 -0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.579 3.428 1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.057 2.869 2.633 1.00 0.00 H new ATOM 425 N ARG A 31 5.449 3.945 -2.999 1.00 0.00 N ATOM 426 CA ARG A 31 6.843 4.290 -3.251 1.00 0.00 C ATOM 427 C ARG A 31 6.946 5.549 -4.106 1.00 0.00 C ATOM 428 O ARG A 31 7.780 6.419 -3.853 1.00 0.00 O ATOM 429 CB ARG A 31 7.561 3.130 -3.943 1.00 0.00 C ATOM 430 CG ARG A 31 7.546 1.838 -3.141 1.00 0.00 C ATOM 431 CD ARG A 31 8.695 0.924 -3.536 1.00 0.00 C ATOM 432 NE ARG A 31 9.895 1.179 -2.743 1.00 0.00 N ATOM 433 CZ ARG A 31 10.078 0.706 -1.515 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.145 -0.041 -0.942 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.197 0.982 -0.857 1.00 0.00 N ATOM 0 H ARG A 31 5.161 3.045 -3.383 1.00 0.00 H new ATOM 0 HA ARG A 31 7.322 4.484 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.095 2.952 -4.912 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.595 3.417 -4.135 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.612 2.068 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.599 1.322 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.391 -0.115 -3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.922 1.064 -4.593 1.00 0.00 H new ATOM 0 HE ARG A 31 10.632 1.751 -3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.283 -0.254 -1.444 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.289 -0.402 0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.917 1.557 -1.294 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.337 0.619 0.086 1.00 0.00 H new