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 -127:sc= -2.39 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.612 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.58 X(o=-5.6,f=-5.9) 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= 0.00303 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= -0.291 (180deg=-0.898) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 30 GLN : amide:sc= -0.473 K(o=-0.47,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.344 -3.764 -3.558 1.00 0.00 N ATOM 82 CA LYS A 9 -9.964 -3.532 -3.146 1.00 0.00 C ATOM 83 C LYS A 9 -9.898 -3.104 -1.683 1.00 0.00 C ATOM 84 O LYS A 9 -10.143 -1.948 -1.338 1.00 0.00 O ATOM 85 CB LYS A 9 -9.318 -2.464 -4.030 1.00 0.00 C ATOM 86 CG LYS A 9 -9.193 -2.875 -5.487 1.00 0.00 C ATOM 87 CD LYS A 9 -9.128 -1.665 -6.404 1.00 0.00 C ATOM 88 CE LYS A 9 -9.442 -2.039 -7.844 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.405 -2.937 -8.423 1.00 0.00 N ATOM 0 HA LYS A 9 -9.416 -4.467 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.907 -1.549 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.327 -2.232 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.297 -3.482 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.043 -3.498 -5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.834 -0.909 -6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.134 -1.220 -6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.414 -2.531 -7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.516 -1.134 -8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.656 -3.169 -9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.482 -2.458 -8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.352 -3.812 -7.864 1.00 0.00 H new ATOM 103 N PRO A 10 -9.559 -4.057 -0.802 1.00 0.00 N ATOM 104 CA PRO A 10 -9.452 -3.801 0.638 1.00 0.00 C ATOM 105 C PRO A 10 -8.256 -2.920 0.982 1.00 0.00 C ATOM 106 O PRO A 10 -8.112 -2.468 2.118 1.00 0.00 O ATOM 107 CB PRO A 10 -9.274 -5.200 1.234 1.00 0.00 C ATOM 108 CG PRO A 10 -8.680 -6.009 0.133 1.00 0.00 C ATOM 109 CD PRO A 10 -9.255 -5.457 -1.142 1.00 0.00 C ATOM 0 HA PRO A 10 -10.320 -3.266 1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.621 -5.178 2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.227 -5.615 1.560 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.593 -5.933 0.136 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.926 -7.065 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.544 -5.525 -1.966 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.150 -6.000 -1.447 1.00 0.00 H new ATOM 117 N TYR A 11 -7.401 -2.679 -0.006 1.00 0.00 N ATOM 118 CA TYR A 11 -6.216 -1.852 0.193 1.00 0.00 C ATOM 119 C TYR A 11 -6.318 -0.553 -0.600 1.00 0.00 C ATOM 120 O TYR A 11 -6.667 -0.561 -1.780 1.00 0.00 O ATOM 121 CB TYR A 11 -4.959 -2.619 -0.221 1.00 0.00 C ATOM 122 CG TYR A 11 -4.867 -4.002 0.381 1.00 0.00 C ATOM 123 CD1 TYR A 11 -4.266 -4.206 1.617 1.00 0.00 C ATOM 124 CD2 TYR A 11 -5.384 -5.107 -0.286 1.00 0.00 C ATOM 125 CE1 TYR A 11 -4.179 -5.469 2.170 1.00 0.00 C ATOM 126 CE2 TYR A 11 -5.303 -6.373 0.261 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.700 -6.549 1.488 1.00 0.00 C ATOM 128 OH TYR A 11 -4.617 -7.808 2.037 1.00 0.00 O ATOM 0 H TYR A 11 -7.506 -3.044 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.150 -1.604 1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.936 -2.703 -1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.080 -2.045 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.860 -3.362 2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.857 -4.973 -1.248 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.706 -5.610 3.131 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.710 -7.221 -0.270 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.032 -8.457 1.431 1.00 0.00 H new ATOM 138 N GLU A 12 -6.011 0.560 0.058 1.00 0.00 N ATOM 139 CA GLU A 12 -6.068 1.867 -0.586 1.00 0.00 C ATOM 140 C GLU A 12 -4.867 2.722 -0.190 1.00 0.00 C ATOM 141 O GLU A 12 -4.339 2.597 0.915 1.00 0.00 O ATOM 142 CB GLU A 12 -7.365 2.588 -0.213 1.00 0.00 C ATOM 143 CG GLU A 12 -8.514 2.305 -1.167 1.00 0.00 C ATOM 144 CD GLU A 12 -9.323 1.089 -0.761 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.398 0.803 0.453 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.883 0.424 -1.657 1.00 0.00 O ATOM 0 H GLU A 12 -5.721 0.583 1.036 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.043 1.713 -1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.659 2.292 0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.180 3.662 -0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.169 3.175 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.119 2.155 -2.172 1.00 0.00 H new ATOM 153 N CYS A 13 -4.440 3.590 -1.101 1.00 0.00 N ATOM 154 CA CYS A 13 -3.301 4.465 -0.850 1.00 0.00 C ATOM 155 C CYS A 13 -3.722 5.685 -0.037 1.00 0.00 C ATOM 156 O CYS A 13 -4.619 6.430 -0.433 1.00 0.00 O ATOM 157 CB CYS A 13 -2.672 4.910 -2.171 1.00 0.00 C ATOM 158 SG CYS A 13 -1.063 5.743 -1.985 1.00 0.00 S ATOM 0 H CYS A 13 -4.866 3.706 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.563 3.905 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.546 4.038 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.361 5.584 -2.680 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.093 6.888 -2.600 1.00 0.00 H new ATOM 163 N THR A 14 -3.067 5.885 1.103 1.00 0.00 N ATOM 164 CA THR A 14 -3.373 7.014 1.972 1.00 0.00 C ATOM 165 C THR A 14 -2.573 8.248 1.573 1.00 0.00 C ATOM 166 O THR A 14 -2.238 9.082 2.415 1.00 0.00 O ATOM 167 CB THR A 14 -3.082 6.682 3.448 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.758 6.152 3.578 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.091 5.679 3.987 1.00 0.00 C ATOM 0 H THR A 14 -2.321 5.279 1.445 1.00 0.00 H new ATOM 0 HA THR A 14 -4.437 7.222 1.857 1.00 0.00 H new ATOM 0 HB THR A 14 -3.164 7.602 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.579 5.945 4.519 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.865 5.460 5.031 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.095 6.097 3.913 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.037 4.760 3.404 1.00 0.00 H new ATOM 177 N ASP A 15 -2.270 8.360 0.285 1.00 0.00 N ATOM 178 CA ASP A 15 -1.509 9.494 -0.227 1.00 0.00 C ATOM 179 C ASP A 15 -2.260 10.185 -1.361 1.00 0.00 C ATOM 180 O ASP A 15 -2.255 11.411 -1.468 1.00 0.00 O ATOM 181 CB ASP A 15 -0.134 9.036 -0.713 1.00 0.00 C ATOM 182 CG ASP A 15 0.919 9.107 0.376 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.703 8.505 1.449 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.958 9.764 0.156 1.00 0.00 O ATOM 0 H ASP A 15 -2.540 7.679 -0.425 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.378 10.208 0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.204 8.012 -1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.176 9.656 -1.555 1.00 0.00 H new ATOM 189 N CYS A 16 -2.904 9.388 -2.208 1.00 0.00 N ATOM 190 CA CYS A 16 -3.658 9.921 -3.336 1.00 0.00 C ATOM 191 C CYS A 16 -5.104 9.434 -3.303 1.00 0.00 C ATOM 192 O CYS A 16 -6.027 10.171 -3.646 1.00 0.00 O ATOM 193 CB CYS A 16 -3.000 9.512 -4.655 1.00 0.00 C ATOM 194 SG CYS A 16 -2.797 7.713 -4.858 1.00 0.00 S ATOM 0 H CYS A 16 -2.918 8.371 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.658 11.008 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.599 9.895 -5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.021 9.987 -4.723 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.234 7.466 -6.003 1.00 0.00 H new ATOM 199 N GLY A 17 -5.292 8.185 -2.887 1.00 0.00 N ATOM 200 CA GLY A 17 -6.627 7.620 -2.816 1.00 0.00 C ATOM 201 C GLY A 17 -6.815 6.455 -3.767 1.00 0.00 C ATOM 202 O GLY A 17 -7.943 6.087 -4.095 1.00 0.00 O ATOM 0 H GLY A 17 -4.544 7.555 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.824 7.288 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.359 8.395 -3.046 1.00 0.00 H new ATOM 206 N LYS A 18 -5.707 5.873 -4.213 1.00 0.00 N ATOM 207 CA LYS A 18 -5.752 4.742 -5.132 1.00 0.00 C ATOM 208 C LYS A 18 -6.198 3.473 -4.413 1.00 0.00 C ATOM 209 O LYS A 18 -6.329 3.456 -3.190 1.00 0.00 O ATOM 210 CB LYS A 18 -4.379 4.523 -5.772 1.00 0.00 C ATOM 211 CG LYS A 18 -4.445 3.884 -7.148 1.00 0.00 C ATOM 212 CD LYS A 18 -3.228 4.239 -7.986 1.00 0.00 C ATOM 213 CE LYS A 18 -3.450 5.520 -8.776 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.317 5.805 -9.700 1.00 0.00 N ATOM 0 H LYS A 18 -4.766 6.166 -3.952 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.478 4.970 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.867 5.482 -5.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.778 3.893 -5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.513 2.801 -7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.349 4.213 -7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.360 4.356 -7.337 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.006 3.421 -8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.374 5.438 -9.349 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.575 6.355 -8.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.506 6.686 -10.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.439 5.908 -9.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.213 5.020 -10.375 1.00 0.00 H new ATOM 228 N ALA A 19 -6.429 2.414 -5.181 1.00 0.00 N ATOM 229 CA ALA A 19 -6.857 1.140 -4.616 1.00 0.00 C ATOM 230 C ALA A 19 -6.080 -0.021 -5.229 1.00 0.00 C ATOM 231 O ALA A 19 -5.598 0.069 -6.358 1.00 0.00 O ATOM 232 CB ALA A 19 -8.352 0.945 -4.824 1.00 0.00 C ATOM 0 H ALA A 19 -6.327 2.413 -6.196 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.650 1.158 -3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.657 -0.010 -4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.896 1.752 -4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.575 0.953 -5.891 1.00 0.00 H new ATOM 238 N PHE A 20 -5.963 -1.110 -4.477 1.00 0.00 N ATOM 239 CA PHE A 20 -5.243 -2.289 -4.946 1.00 0.00 C ATOM 240 C PHE A 20 -5.805 -3.557 -4.310 1.00 0.00 C ATOM 241 O PHE A 20 -5.823 -3.697 -3.088 1.00 0.00 O ATOM 242 CB PHE A 20 -3.752 -2.162 -4.627 1.00 0.00 C ATOM 243 CG PHE A 20 -3.133 -0.896 -5.148 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.228 0.284 -4.428 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.457 -0.887 -6.357 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.660 1.450 -4.905 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.886 0.276 -6.838 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.989 1.446 -6.112 1.00 0.00 C ATOM 0 H PHE A 20 -6.357 -1.201 -3.541 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.372 -2.358 -6.026 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.615 -2.206 -3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.224 -3.016 -5.051 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.752 0.293 -3.484 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.375 -1.799 -6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.741 2.363 -4.334 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.360 0.270 -7.781 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.546 2.356 -6.487 1.00 0.00 H new ATOM 258 N GLY A 21 -6.262 -4.481 -5.151 1.00 0.00 N ATOM 259 CA GLY A 21 -6.818 -5.726 -4.654 1.00 0.00 C ATOM 260 C GLY A 21 -5.815 -6.529 -3.851 1.00 0.00 C ATOM 261 O GLY A 21 -6.188 -7.442 -3.112 1.00 0.00 O ATOM 0 H GLY A 21 -6.257 -4.389 -6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.687 -5.510 -4.032 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.169 -6.325 -5.495 1.00 0.00 H new ATOM 265 N LEU A 22 -4.538 -6.193 -3.996 1.00 0.00 N ATOM 266 CA LEU A 22 -3.477 -6.891 -3.279 1.00 0.00 C ATOM 267 C LEU A 22 -2.753 -5.948 -2.323 1.00 0.00 C ATOM 268 O LEU A 22 -2.814 -4.727 -2.473 1.00 0.00 O ATOM 269 CB LEU A 22 -2.479 -7.497 -4.268 1.00 0.00 C ATOM 270 CG LEU A 22 -2.769 -8.928 -4.722 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.556 -9.524 -5.418 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.184 -9.790 -3.538 1.00 0.00 C ATOM 0 H LEU A 22 -4.212 -5.441 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.933 -7.691 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.439 -6.858 -5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.489 -7.475 -3.813 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.594 -8.902 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.782 -10.543 -5.734 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.304 -8.921 -6.290 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.711 -9.536 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.386 -10.805 -3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.380 -9.809 -2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.083 -9.374 -3.083 1.00 0.00 H new ATOM 284 N LYS A 23 -2.067 -6.522 -1.341 1.00 0.00 N ATOM 285 CA LYS A 23 -1.328 -5.734 -0.362 1.00 0.00 C ATOM 286 C LYS A 23 0.038 -5.330 -0.907 1.00 0.00 C ATOM 287 O LYS A 23 0.565 -4.271 -0.567 1.00 0.00 O ATOM 288 CB LYS A 23 -1.157 -6.525 0.937 1.00 0.00 C ATOM 289 CG LYS A 23 -0.172 -5.897 1.907 1.00 0.00 C ATOM 290 CD LYS A 23 -0.801 -4.746 2.674 1.00 0.00 C ATOM 291 CE LYS A 23 -0.603 -3.422 1.952 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.964 -2.262 2.813 1.00 0.00 N ATOM 0 H LYS A 23 -2.007 -7.531 -1.202 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.900 -4.829 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.127 -6.618 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.824 -7.534 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.181 -6.653 2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.700 -5.538 1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.867 -4.934 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.362 -4.688 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.437 -3.332 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.212 -3.407 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.514 -1.401 2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.997 -2.139 2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.634 -2.434 3.784 1.00 0.00 H new ATOM 306 N SER A 24 0.607 -6.182 -1.755 1.00 0.00 N ATOM 307 CA SER A 24 1.913 -5.915 -2.346 1.00 0.00 C ATOM 308 C SER A 24 1.799 -4.900 -3.480 1.00 0.00 C ATOM 309 O SER A 24 2.715 -4.112 -3.715 1.00 0.00 O ATOM 310 CB SER A 24 2.535 -7.211 -2.867 1.00 0.00 C ATOM 311 OG SER A 24 3.951 -7.142 -2.847 1.00 0.00 O ATOM 0 H SER A 24 0.184 -7.063 -2.048 1.00 0.00 H new ATOM 0 HA SER A 24 2.556 -5.498 -1.571 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.200 -8.050 -2.257 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.191 -7.400 -3.884 1.00 0.00 H new ATOM 0 HG SER A 24 4.324 -7.983 -3.183 1.00 0.00 H new ATOM 317 N GLN A 25 0.669 -4.927 -4.178 1.00 0.00 N ATOM 318 CA GLN A 25 0.435 -4.011 -5.288 1.00 0.00 C ATOM 319 C GLN A 25 0.368 -2.568 -4.798 1.00 0.00 C ATOM 320 O GLN A 25 0.722 -1.638 -5.524 1.00 0.00 O ATOM 321 CB GLN A 25 -0.860 -4.376 -6.015 1.00 0.00 C ATOM 322 CG GLN A 25 -0.704 -5.526 -6.997 1.00 0.00 C ATOM 323 CD GLN A 25 -1.669 -5.434 -8.162 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.691 -4.440 -8.889 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.476 -6.473 -8.345 1.00 0.00 N ATOM 0 H GLN A 25 -0.099 -5.573 -3.995 1.00 0.00 H new ATOM 0 HA GLN A 25 1.270 -4.101 -5.982 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.619 -4.639 -5.278 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.226 -3.500 -6.550 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.318 -5.538 -7.377 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.861 -6.469 -6.474 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.424 -7.276 -7.718 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.148 -6.468 -9.112 1.00 0.00 H new ATOM 334 N LEU A 26 -0.088 -2.389 -3.563 1.00 0.00 N ATOM 335 CA LEU A 26 -0.202 -1.059 -2.975 1.00 0.00 C ATOM 336 C LEU A 26 1.155 -0.559 -2.491 1.00 0.00 C ATOM 337 O LEU A 26 1.550 0.571 -2.778 1.00 0.00 O ATOM 338 CB LEU A 26 -1.197 -1.077 -1.813 1.00 0.00 C ATOM 339 CG LEU A 26 -1.172 0.142 -0.890 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.505 1.406 -1.666 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.142 -0.047 0.268 1.00 0.00 C ATOM 0 H LEU A 26 -0.385 -3.148 -2.950 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.565 -0.378 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.202 -1.177 -2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.008 -1.967 -1.212 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.166 0.245 -0.483 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.482 2.263 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.772 1.549 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.500 1.314 -2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.111 0.830 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.152 -0.176 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.858 -0.930 0.840 1.00 0.00 H new ATOM 353 N ILE A 27 1.865 -1.409 -1.757 1.00 0.00 N ATOM 354 CA ILE A 27 3.179 -1.055 -1.235 1.00 0.00 C ATOM 355 C ILE A 27 4.081 -0.515 -2.340 1.00 0.00 C ATOM 356 O ILE A 27 4.732 0.517 -2.175 1.00 0.00 O ATOM 357 CB ILE A 27 3.865 -2.263 -0.571 1.00 0.00 C ATOM 358 CG1 ILE A 27 3.003 -2.804 0.571 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.245 -1.874 -0.061 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.355 -4.217 0.978 1.00 0.00 C ATOM 0 H ILE A 27 1.552 -2.348 -1.510 1.00 0.00 H new ATOM 0 HA ILE A 27 3.023 -0.280 -0.485 1.00 0.00 H new ATOM 0 HB ILE A 27 3.982 -3.050 -1.316 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.108 -2.149 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.956 -2.771 0.271 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.717 -2.738 0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.858 -1.532 -0.895 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.150 -1.073 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.703 -4.534 1.792 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.223 -4.885 0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.393 -4.252 1.309 1.00 0.00 H new ATOM 372 N ILE A 28 4.114 -1.220 -3.466 1.00 0.00 N ATOM 373 CA ILE A 28 4.934 -0.810 -4.599 1.00 0.00 C ATOM 374 C ILE A 28 4.523 0.569 -5.105 1.00 0.00 C ATOM 375 O ILE A 28 5.362 1.357 -5.543 1.00 0.00 O ATOM 376 CB ILE A 28 4.838 -1.819 -5.758 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.324 -3.197 -5.305 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.645 -1.333 -6.953 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.015 -4.302 -6.291 1.00 0.00 C ATOM 0 H ILE A 28 3.583 -2.077 -3.618 1.00 0.00 H new ATOM 0 HA ILE A 28 5.964 -0.772 -4.245 1.00 0.00 H new ATOM 0 HB ILE A 28 3.794 -1.904 -6.060 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.401 -3.158 -5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.865 -3.438 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.567 -2.057 -7.764 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.257 -0.371 -7.287 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.690 -1.222 -6.665 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.388 -5.250 -5.904 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.937 -4.369 -6.436 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.497 -4.084 -7.244 1.00 0.00 H new ATOM 391 N HIS A 29 3.226 0.854 -5.041 1.00 0.00 N ATOM 392 CA HIS A 29 2.703 2.140 -5.490 1.00 0.00 C ATOM 393 C HIS A 29 3.144 3.262 -4.556 1.00 0.00 C ATOM 394 O HIS A 29 3.701 4.267 -4.998 1.00 0.00 O ATOM 395 CB HIS A 29 1.177 2.094 -5.567 1.00 0.00 C ATOM 396 CG HIS A 29 0.539 3.449 -5.620 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.394 4.167 -6.787 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.006 4.214 -4.639 1.00 0.00 C ATOM 399 CE1 HIS A 29 -0.200 5.317 -6.523 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.446 5.370 -5.226 1.00 0.00 N ATOM 0 H HIS A 29 2.518 0.213 -4.683 1.00 0.00 H new ATOM 0 HA HIS A 29 3.104 2.341 -6.484 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.883 1.528 -6.451 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.794 1.555 -4.701 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.053 3.962 -3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.443 6.083 -7.244 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.898 6.144 -4.740 1.00 0.00 H new ATOM 408 N GLN A 30 2.890 3.084 -3.263 1.00 0.00 N ATOM 409 CA GLN A 30 3.260 4.083 -2.268 1.00 0.00 C ATOM 410 C GLN A 30 4.674 4.599 -2.513 1.00 0.00 C ATOM 411 O GLN A 30 5.034 5.687 -2.064 1.00 0.00 O ATOM 412 CB GLN A 30 3.156 3.493 -0.860 1.00 0.00 C ATOM 413 CG GLN A 30 1.744 3.088 -0.473 1.00 0.00 C ATOM 414 CD GLN A 30 1.529 3.081 1.028 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.208 3.794 1.767 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.581 2.272 1.487 1.00 0.00 N ATOM 0 H GLN A 30 2.430 2.258 -2.881 1.00 0.00 H new ATOM 0 HA GLN A 30 2.568 4.920 -2.356 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.807 2.621 -0.791 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.525 4.224 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.034 3.774 -0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.533 2.095 -0.871 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.042 1.698 0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.392 2.224 2.488 1.00 0.00 H new ATOM 425 N ARG A 31 5.470 3.811 -3.228 1.00 0.00 N ATOM 426 CA ARG A 31 6.845 4.188 -3.531 1.00 0.00 C ATOM 427 C ARG A 31 6.890 5.494 -4.319 1.00 0.00 C ATOM 428 O ARG A 31 7.567 6.445 -3.928 1.00 0.00 O ATOM 429 CB ARG A 31 7.538 3.078 -4.324 1.00 0.00 C ATOM 430 CG ARG A 31 7.544 1.734 -3.613 1.00 0.00 C ATOM 431 CD ARG A 31 8.543 0.776 -4.242 1.00 0.00 C ATOM 432 NE ARG A 31 9.883 0.938 -3.683 1.00 0.00 N ATOM 433 CZ ARG A 31 10.986 0.507 -4.283 1.00 0.00 C ATOM 434 NH1 ARG A 31 10.911 -0.109 -5.455 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.169 0.692 -3.712 1.00 0.00 N ATOM 0 H ARG A 31 5.186 2.908 -3.608 1.00 0.00 H new ATOM 0 HA ARG A 31 7.371 4.334 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.041 2.967 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.566 3.376 -4.528 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.790 1.879 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.546 1.297 -3.650 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.208 -0.250 -4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.577 0.943 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 31 9.976 1.408 -2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.004 -0.253 -5.898 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.761 -0.439 -5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.232 1.166 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.016 0.360 -4.174 1.00 0.00 H new