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 -120:sc= -1.71 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.26 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.36! K(o=-6.3!,f=-6.9) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00414) 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+ -159:sc= 0.463 (180deg=0.266) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0421) 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= -0.193 K(o=-0.19,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.251 -3.690 -3.936 1.00 0.00 N ATOM 82 CA LYS A 9 -9.902 -3.702 -3.382 1.00 0.00 C ATOM 83 C LYS A 9 -9.911 -3.266 -1.920 1.00 0.00 C ATOM 84 O LYS A 9 -10.216 -2.119 -1.591 1.00 0.00 O ATOM 85 CB LYS A 9 -8.988 -2.782 -4.194 1.00 0.00 C ATOM 86 CG LYS A 9 -8.985 -3.087 -5.682 1.00 0.00 C ATOM 87 CD LYS A 9 -8.625 -1.859 -6.502 1.00 0.00 C ATOM 88 CE LYS A 9 -8.581 -2.176 -7.989 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.240 -2.663 -8.414 1.00 0.00 N ATOM 0 HA LYS A 9 -9.522 -4.722 -3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.301 -1.749 -4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.970 -2.866 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.273 -3.886 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.968 -3.451 -5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.355 -1.071 -6.318 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.656 -1.477 -6.181 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.332 -2.931 -8.221 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.840 -1.283 -8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.242 -2.835 -9.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.522 -1.947 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.018 -3.548 -7.915 1.00 0.00 H new ATOM 103 N PRO A 10 -9.568 -4.200 -1.021 1.00 0.00 N ATOM 104 CA PRO A 10 -9.526 -3.934 0.420 1.00 0.00 C ATOM 105 C PRO A 10 -8.382 -3.003 0.805 1.00 0.00 C ATOM 106 O PRO A 10 -8.321 -2.512 1.933 1.00 0.00 O ATOM 107 CB PRO A 10 -9.315 -5.322 1.030 1.00 0.00 C ATOM 108 CG PRO A 10 -8.646 -6.110 -0.043 1.00 0.00 C ATOM 109 CD PRO A 10 -9.193 -5.587 -1.342 1.00 0.00 C ATOM 0 HA PRO A 10 -10.429 -3.433 0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.698 -5.271 1.927 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.263 -5.775 1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.564 -5.990 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.853 -7.174 0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.448 -5.628 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.052 -6.168 -1.679 1.00 0.00 H new ATOM 117 N TYR A 11 -7.478 -2.763 -0.138 1.00 0.00 N ATOM 118 CA TYR A 11 -6.334 -1.891 0.104 1.00 0.00 C ATOM 119 C TYR A 11 -6.470 -0.586 -0.674 1.00 0.00 C ATOM 120 O TYR A 11 -6.913 -0.578 -1.822 1.00 0.00 O ATOM 121 CB TYR A 11 -5.036 -2.598 -0.288 1.00 0.00 C ATOM 122 CG TYR A 11 -4.901 -3.985 0.298 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.391 -5.097 -0.377 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.284 -4.185 1.527 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.270 -6.366 0.155 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.157 -5.450 2.066 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.652 -6.538 1.377 1.00 0.00 C ATOM 128 OH TYR A 11 -4.530 -7.800 1.911 1.00 0.00 O ATOM 0 H TYR A 11 -7.515 -3.160 -1.077 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.306 -1.657 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.983 -2.665 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.190 -1.992 0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.875 -4.967 -1.334 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.897 -3.336 2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.657 -7.219 -0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.673 -5.587 3.022 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.070 -7.747 2.775 1.00 0.00 H new ATOM 138 N GLU A 12 -6.085 0.517 -0.038 1.00 0.00 N ATOM 139 CA GLU A 12 -6.164 1.829 -0.670 1.00 0.00 C ATOM 140 C GLU A 12 -4.993 2.709 -0.243 1.00 0.00 C ATOM 141 O GLU A 12 -4.561 2.671 0.910 1.00 0.00 O ATOM 142 CB GLU A 12 -7.487 2.512 -0.314 1.00 0.00 C ATOM 143 CG GLU A 12 -8.611 2.206 -1.290 1.00 0.00 C ATOM 144 CD GLU A 12 -9.386 0.957 -0.914 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.412 0.613 0.286 1.00 0.00 O ATOM 146 OE2 GLU A 12 -9.967 0.325 -1.821 1.00 0.00 O ATOM 0 H GLU A 12 -5.716 0.528 0.913 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.115 1.688 -1.750 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.790 2.200 0.686 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.332 3.590 -0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.294 3.055 -1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.196 2.084 -2.290 1.00 0.00 H new ATOM 153 N CYS A 13 -4.484 3.502 -1.180 1.00 0.00 N ATOM 154 CA CYS A 13 -3.363 4.392 -0.903 1.00 0.00 C ATOM 155 C CYS A 13 -3.802 5.563 -0.029 1.00 0.00 C ATOM 156 O CYS A 13 -4.720 6.306 -0.379 1.00 0.00 O ATOM 157 CB CYS A 13 -2.765 4.914 -2.211 1.00 0.00 C ATOM 158 SG CYS A 13 -1.110 5.653 -2.028 1.00 0.00 S ATOM 0 H CYS A 13 -4.830 3.546 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.604 3.824 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.708 4.093 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.439 5.658 -2.635 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.144 6.895 -2.411 1.00 0.00 H new ATOM 163 N THR A 14 -3.139 5.723 1.112 1.00 0.00 N ATOM 164 CA THR A 14 -3.459 6.802 2.038 1.00 0.00 C ATOM 165 C THR A 14 -2.656 8.058 1.718 1.00 0.00 C ATOM 166 O THR A 14 -2.349 8.853 2.607 1.00 0.00 O ATOM 167 CB THR A 14 -3.188 6.390 3.497 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.838 5.934 3.634 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.146 5.295 3.938 1.00 0.00 C ATOM 0 H THR A 14 -2.376 5.118 1.417 1.00 0.00 H new ATOM 0 HA THR A 14 -4.522 7.014 1.920 1.00 0.00 H new ATOM 0 HB THR A 14 -3.343 7.262 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.673 5.675 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.935 5.021 4.972 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.172 5.656 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.020 4.422 3.298 1.00 0.00 H new ATOM 177 N ASP A 15 -2.319 8.231 0.445 1.00 0.00 N ATOM 178 CA ASP A 15 -1.552 9.391 0.008 1.00 0.00 C ATOM 179 C ASP A 15 -2.267 10.119 -1.126 1.00 0.00 C ATOM 180 O ASP A 15 -2.224 11.347 -1.215 1.00 0.00 O ATOM 181 CB ASP A 15 -0.155 8.965 -0.445 1.00 0.00 C ATOM 182 CG ASP A 15 0.856 9.004 0.684 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.216 10.117 1.122 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.287 7.921 1.132 1.00 0.00 O ATOM 0 H ASP A 15 -2.565 7.582 -0.303 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.459 10.073 0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.201 7.955 -0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.178 9.620 -1.250 1.00 0.00 H new ATOM 189 N CYS A 16 -2.924 9.355 -1.992 1.00 0.00 N ATOM 190 CA CYS A 16 -3.648 9.925 -3.122 1.00 0.00 C ATOM 191 C CYS A 16 -5.099 9.453 -3.132 1.00 0.00 C ATOM 192 O CYS A 16 -6.008 10.214 -3.463 1.00 0.00 O ATOM 193 CB CYS A 16 -2.966 9.543 -4.437 1.00 0.00 C ATOM 194 SG CYS A 16 -2.922 7.750 -4.758 1.00 0.00 S ATOM 0 H CYS A 16 -2.970 8.338 -1.933 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.638 11.010 -3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.484 10.036 -5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.945 9.925 -4.429 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.328 7.527 -5.893 1.00 0.00 H new ATOM 199 N GLY A 17 -5.308 8.192 -2.768 1.00 0.00 N ATOM 200 CA GLY A 17 -6.650 7.640 -2.742 1.00 0.00 C ATOM 201 C GLY A 17 -6.832 6.512 -3.738 1.00 0.00 C ATOM 202 O GLY A 17 -7.954 6.202 -4.139 1.00 0.00 O ATOM 0 H GLY A 17 -4.572 7.543 -2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.870 7.274 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.369 8.430 -2.957 1.00 0.00 H new ATOM 206 N LYS A 18 -5.726 5.895 -4.139 1.00 0.00 N ATOM 207 CA LYS A 18 -5.767 4.794 -5.094 1.00 0.00 C ATOM 208 C LYS A 18 -6.236 3.507 -4.422 1.00 0.00 C ATOM 209 O LYS A 18 -6.411 3.460 -3.205 1.00 0.00 O ATOM 210 CB LYS A 18 -4.385 4.582 -5.718 1.00 0.00 C ATOM 211 CG LYS A 18 -4.159 5.389 -6.984 1.00 0.00 C ATOM 212 CD LYS A 18 -2.952 4.886 -7.758 1.00 0.00 C ATOM 213 CE LYS A 18 -3.323 3.740 -8.687 1.00 0.00 C ATOM 214 NZ LYS A 18 -2.124 2.982 -9.139 1.00 0.00 N ATOM 0 H LYS A 18 -4.789 6.139 -3.817 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.478 5.053 -5.879 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.621 4.847 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.256 3.524 -5.944 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.046 5.333 -7.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.016 6.439 -6.727 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.525 5.703 -8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.183 4.555 -7.060 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.008 3.064 -8.175 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.853 4.133 -9.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.350 2.464 -10.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.343 3.644 -9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.840 2.308 -8.400 1.00 0.00 H new ATOM 228 N ALA A 19 -6.436 2.466 -5.223 1.00 0.00 N ATOM 229 CA ALA A 19 -6.882 1.178 -4.706 1.00 0.00 C ATOM 230 C ALA A 19 -6.081 0.034 -5.317 1.00 0.00 C ATOM 231 O ALA A 19 -5.622 0.124 -6.456 1.00 0.00 O ATOM 232 CB ALA A 19 -8.367 0.988 -4.972 1.00 0.00 C ATOM 0 H ALA A 19 -6.296 2.489 -6.233 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.714 1.169 -3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.686 0.022 -4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.929 1.782 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.552 1.023 -6.046 1.00 0.00 H new ATOM 238 N PHE A 20 -5.917 -1.041 -4.554 1.00 0.00 N ATOM 239 CA PHE A 20 -5.169 -2.203 -5.021 1.00 0.00 C ATOM 240 C PHE A 20 -5.723 -3.487 -4.410 1.00 0.00 C ATOM 241 O PHE A 20 -5.752 -3.645 -3.191 1.00 0.00 O ATOM 242 CB PHE A 20 -3.687 -2.057 -4.672 1.00 0.00 C ATOM 243 CG PHE A 20 -3.081 -0.771 -5.157 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.315 0.417 -4.484 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.277 -0.751 -6.285 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.758 1.602 -4.928 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.718 0.430 -6.733 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.959 1.609 -6.054 1.00 0.00 C ATOM 0 H PHE A 20 -6.292 -1.132 -3.610 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.275 -2.261 -6.104 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.569 -2.120 -3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.136 -2.894 -5.102 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.939 0.418 -3.603 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.085 -1.669 -6.820 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.948 2.522 -4.394 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.093 0.432 -7.614 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.524 2.534 -6.403 1.00 0.00 H new ATOM 258 N GLY A 21 -6.163 -4.402 -5.269 1.00 0.00 N ATOM 259 CA GLY A 21 -6.711 -5.660 -4.796 1.00 0.00 C ATOM 260 C GLY A 21 -5.722 -6.444 -3.956 1.00 0.00 C ATOM 261 O GLY A 21 -6.114 -7.283 -3.144 1.00 0.00 O ATOM 0 H GLY A 21 -6.150 -4.294 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.607 -5.464 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.016 -6.264 -5.650 1.00 0.00 H new ATOM 265 N LEU A 22 -4.437 -6.172 -4.151 1.00 0.00 N ATOM 266 CA LEU A 22 -3.388 -6.860 -3.406 1.00 0.00 C ATOM 267 C LEU A 22 -2.754 -5.931 -2.375 1.00 0.00 C ATOM 268 O LEU A 22 -2.949 -4.716 -2.415 1.00 0.00 O ATOM 269 CB LEU A 22 -2.316 -7.385 -4.362 1.00 0.00 C ATOM 270 CG LEU A 22 -2.516 -8.812 -4.876 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.261 -9.307 -5.579 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.891 -9.743 -3.732 1.00 0.00 C ATOM 0 H LEU A 22 -4.096 -5.480 -4.818 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.841 -7.701 -2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.263 -6.715 -5.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.351 -7.334 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.333 -8.807 -5.597 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.422 -10.324 -5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.036 -8.655 -6.423 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.425 -9.297 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.029 -10.754 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.095 -9.743 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.818 -9.400 -3.272 1.00 0.00 H new ATOM 284 N LYS A 23 -1.993 -6.510 -1.453 1.00 0.00 N ATOM 285 CA LYS A 23 -1.327 -5.736 -0.413 1.00 0.00 C ATOM 286 C LYS A 23 0.051 -5.274 -0.877 1.00 0.00 C ATOM 287 O LYS A 23 0.543 -4.230 -0.448 1.00 0.00 O ATOM 288 CB LYS A 23 -1.194 -6.567 0.865 1.00 0.00 C ATOM 289 CG LYS A 23 -0.367 -5.893 1.946 1.00 0.00 C ATOM 290 CD LYS A 23 -1.230 -5.033 2.854 1.00 0.00 C ATOM 291 CE LYS A 23 -0.393 -4.025 3.627 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.131 -2.795 2.830 1.00 0.00 N ATOM 0 H LYS A 23 -1.822 -7.514 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.935 -4.856 -0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.189 -6.776 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.741 -7.527 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.144 -6.651 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.404 -5.276 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.976 -4.507 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.772 -5.670 3.553 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.908 -3.757 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.555 -4.482 3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.601 -2.226 3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.195 -3.061 1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.006 -2.238 2.753 1.00 0.00 H new ATOM 306 N SER A 24 0.668 -6.057 -1.756 1.00 0.00 N ATOM 307 CA SER A 24 1.990 -5.729 -2.276 1.00 0.00 C ATOM 308 C SER A 24 1.890 -4.720 -3.417 1.00 0.00 C ATOM 309 O SER A 24 2.794 -3.911 -3.624 1.00 0.00 O ATOM 310 CB SER A 24 2.699 -6.995 -2.761 1.00 0.00 C ATOM 311 OG SER A 24 4.054 -6.730 -3.080 1.00 0.00 O ATOM 0 H SER A 24 0.273 -6.923 -2.123 1.00 0.00 H new ATOM 0 HA SER A 24 2.570 -5.283 -1.469 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.647 -7.763 -1.989 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.186 -7.390 -3.638 1.00 0.00 H new ATOM 0 HG SER A 24 4.485 -7.555 -3.386 1.00 0.00 H new ATOM 317 N GLN A 25 0.785 -4.775 -4.152 1.00 0.00 N ATOM 318 CA GLN A 25 0.566 -3.867 -5.272 1.00 0.00 C ATOM 319 C GLN A 25 0.453 -2.425 -4.789 1.00 0.00 C ATOM 320 O GLN A 25 0.778 -1.487 -5.519 1.00 0.00 O ATOM 321 CB GLN A 25 -0.698 -4.262 -6.037 1.00 0.00 C ATOM 322 CG GLN A 25 -0.472 -5.369 -7.055 1.00 0.00 C ATOM 323 CD GLN A 25 -1.412 -5.273 -8.240 1.00 0.00 C ATOM 324 OE1 GLN A 25 -1.176 -4.507 -9.175 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.487 -6.052 -8.208 1.00 0.00 N ATOM 0 H GLN A 25 0.027 -5.439 -3.993 1.00 0.00 H new ATOM 0 HA GLN A 25 1.424 -3.941 -5.940 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.458 -4.584 -5.325 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.092 -3.384 -6.549 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.558 -5.327 -7.409 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.603 -6.336 -6.570 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.644 -6.672 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.156 -6.030 -8.978 1.00 0.00 H new ATOM 334 N LEU A 26 -0.011 -2.254 -3.556 1.00 0.00 N ATOM 335 CA LEU A 26 -0.168 -0.925 -2.975 1.00 0.00 C ATOM 336 C LEU A 26 1.153 -0.422 -2.402 1.00 0.00 C ATOM 337 O LEU A 26 1.570 0.704 -2.673 1.00 0.00 O ATOM 338 CB LEU A 26 -1.237 -0.948 -1.881 1.00 0.00 C ATOM 339 CG LEU A 26 -1.305 0.288 -0.983 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.706 1.512 -1.791 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.280 0.061 0.163 1.00 0.00 C ATOM 0 H LEU A 26 -0.285 -3.019 -2.939 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.482 -0.244 -3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.210 -1.083 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.065 -1.821 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.315 0.463 -0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.749 2.382 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.971 1.686 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.685 1.347 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.316 0.951 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.273 -0.140 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.950 -0.791 0.758 1.00 0.00 H new ATOM 353 N ILE A 27 1.807 -1.264 -1.609 1.00 0.00 N ATOM 354 CA ILE A 27 3.082 -0.906 -1.000 1.00 0.00 C ATOM 355 C ILE A 27 4.062 -0.383 -2.045 1.00 0.00 C ATOM 356 O ILE A 27 4.746 0.617 -1.824 1.00 0.00 O ATOM 357 CB ILE A 27 3.716 -2.106 -0.273 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.773 -2.627 0.814 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.058 -1.714 0.325 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.081 -4.042 1.253 1.00 0.00 C ATOM 0 H ILE A 27 1.475 -2.199 -1.373 1.00 0.00 H new ATOM 0 HA ILE A 27 2.875 -0.120 -0.273 1.00 0.00 H new ATOM 0 HB ILE A 27 3.883 -2.904 -0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.829 -1.966 1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.748 -2.584 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.494 -2.573 0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.728 -1.386 -0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.915 -0.902 1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.374 -4.346 2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.997 -4.714 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.094 -4.087 1.652 1.00 0.00 H new ATOM 372 N ILE A 28 4.123 -1.065 -3.184 1.00 0.00 N ATOM 373 CA ILE A 28 5.018 -0.667 -4.264 1.00 0.00 C ATOM 374 C ILE A 28 4.628 0.695 -4.827 1.00 0.00 C ATOM 375 O ILE A 28 5.489 1.502 -5.181 1.00 0.00 O ATOM 376 CB ILE A 28 5.016 -1.701 -5.406 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.450 -3.072 -4.882 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.929 -1.246 -6.534 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.187 -4.201 -5.854 1.00 0.00 C ATOM 0 H ILE A 28 3.564 -1.895 -3.383 1.00 0.00 H new ATOM 0 HA ILE A 28 6.020 -0.609 -3.839 1.00 0.00 H new ATOM 0 HB ILE A 28 4.002 -1.786 -5.798 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.515 -3.043 -4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.926 -3.278 -3.948 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.917 -1.987 -7.333 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.580 -0.289 -6.921 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.946 -1.136 -6.157 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.519 -5.142 -5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.119 -4.257 -6.067 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.733 -4.019 -6.780 1.00 0.00 H new ATOM 391 N HIS A 29 3.325 0.947 -4.905 1.00 0.00 N ATOM 392 CA HIS A 29 2.821 2.214 -5.422 1.00 0.00 C ATOM 393 C HIS A 29 3.162 3.362 -4.476 1.00 0.00 C ATOM 394 O HIS A 29 3.630 4.415 -4.907 1.00 0.00 O ATOM 395 CB HIS A 29 1.308 2.139 -5.627 1.00 0.00 C ATOM 396 CG HIS A 29 0.648 3.481 -5.714 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.690 4.269 -6.846 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.074 4.173 -4.803 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.024 5.388 -6.625 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.451 5.355 -5.393 1.00 0.00 N ATOM 0 H HIS A 29 2.599 0.291 -4.617 1.00 0.00 H new ATOM 0 HA HIS A 29 3.302 2.403 -6.382 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.101 1.581 -6.540 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.865 1.578 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.310 3.855 -3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.110 6.194 -7.332 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.007 6.088 -4.952 1.00 0.00 H new ATOM 408 N GLN A 30 2.923 3.149 -3.186 1.00 0.00 N ATOM 409 CA GLN A 30 3.204 4.167 -2.180 1.00 0.00 C ATOM 410 C GLN A 30 4.633 4.683 -2.312 1.00 0.00 C ATOM 411 O GLN A 30 4.961 5.763 -1.820 1.00 0.00 O ATOM 412 CB GLN A 30 2.980 3.602 -0.776 1.00 0.00 C ATOM 413 CG GLN A 30 1.513 3.478 -0.397 1.00 0.00 C ATOM 414 CD GLN A 30 1.285 3.600 1.097 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.183 3.987 1.845 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.078 3.269 1.540 1.00 0.00 N ATOM 0 H GLN A 30 2.536 2.282 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 30 2.520 5.000 -2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.448 2.620 -0.710 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.481 4.243 -0.051 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.942 4.250 -0.912 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.132 2.517 -0.742 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.637 2.953 0.885 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.134 3.331 2.536 1.00 0.00 H new ATOM 425 N ARG A 31 5.479 3.905 -2.978 1.00 0.00 N ATOM 426 CA ARG A 31 6.873 4.282 -3.173 1.00 0.00 C ATOM 427 C ARG A 31 6.980 5.554 -4.010 1.00 0.00 C ATOM 428 O ARG A 31 7.717 6.478 -3.664 1.00 0.00 O ATOM 429 CB ARG A 31 7.642 3.147 -3.852 1.00 0.00 C ATOM 430 CG ARG A 31 7.636 1.849 -3.060 1.00 0.00 C ATOM 431 CD ARG A 31 8.583 0.824 -3.663 1.00 0.00 C ATOM 432 NE ARG A 31 9.975 1.089 -3.309 1.00 0.00 N ATOM 433 CZ ARG A 31 10.517 0.736 -2.149 1.00 0.00 C ATOM 434 NH1 ARG A 31 9.790 0.106 -1.237 1.00 0.00 N ATOM 435 NH2 ARG A 31 11.791 1.012 -1.900 1.00 0.00 N ATOM 0 H ARG A 31 5.223 3.009 -3.392 1.00 0.00 H new ATOM 0 HA ARG A 31 7.311 4.473 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.210 2.965 -4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.674 3.462 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.925 2.050 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.625 1.442 -3.035 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.305 -0.172 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.478 0.828 -4.748 1.00 0.00 H new ATOM 0 HE ARG A 31 10.563 1.571 -3.989 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.811 -0.109 -1.425 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.210 -0.164 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.354 1.495 -2.600 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.207 0.741 -1.009 1.00 0.00 H new