USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot -174:sc= -0.707 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.151 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 144:sc= -0.276 (180deg=-1.07) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.47 K(o=-6.9,f=-8.7) USER MOD Set 1.5: A 32 GLN : amide:sc= -0.0516 X(o=-6.9,f=-7.3) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -3.29 K(o=-6.9,f=-8.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.21! K(o=-2.2!,f=-0.25) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.314 -5.818 -2.078 1.00 0.00 N ATOM 120 CA LYS A 11 10.966 -6.347 -1.914 1.00 0.00 C ATOM 121 C LYS A 11 10.214 -6.342 -3.242 1.00 0.00 C ATOM 122 O LYS A 11 10.363 -5.437 -4.064 1.00 0.00 O ATOM 123 CB LYS A 11 10.196 -5.526 -0.877 1.00 0.00 C ATOM 124 CG LYS A 11 10.342 -6.047 0.542 1.00 0.00 C ATOM 125 CD LYS A 11 11.568 -5.465 1.226 1.00 0.00 C ATOM 126 CE LYS A 11 12.803 -6.315 0.975 1.00 0.00 C ATOM 127 NZ LYS A 11 12.923 -7.426 1.960 1.00 0.00 N ATOM 0 HA LYS A 11 11.047 -7.377 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.543 -4.493 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.139 -5.517 -1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.450 -5.796 1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.415 -7.134 0.526 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.742 -4.452 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.387 -5.392 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.761 -6.727 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.692 -5.687 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.778 -7.982 1.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.989 -7.033 2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.087 -8.040 1.894 1.00 0.00 H new ATOM 141 N PRO A 12 9.385 -7.374 -3.458 1.00 0.00 N ATOM 142 CA PRO A 12 8.592 -7.510 -4.683 1.00 0.00 C ATOM 143 C PRO A 12 7.480 -6.471 -4.772 1.00 0.00 C ATOM 144 O PRO A 12 7.243 -5.889 -5.831 1.00 0.00 O ATOM 145 CB PRO A 12 8.002 -8.918 -4.569 1.00 0.00 C ATOM 146 CG PRO A 12 7.968 -9.197 -3.106 1.00 0.00 C ATOM 147 CD PRO A 12 9.158 -8.488 -2.522 1.00 0.00 C ATOM 0 HA PRO A 12 9.195 -7.357 -5.578 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.004 -8.965 -5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.615 -9.648 -5.097 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.041 -8.835 -2.661 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.018 -10.268 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.957 -8.130 -1.512 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.026 -9.144 -2.460 1.00 0.00 H new ATOM 155 N TYR A 13 6.800 -6.243 -3.654 1.00 0.00 N ATOM 156 CA TYR A 13 5.710 -5.275 -3.606 1.00 0.00 C ATOM 157 C TYR A 13 6.249 -3.853 -3.480 1.00 0.00 C ATOM 158 O TYR A 13 7.125 -3.581 -2.660 1.00 0.00 O ATOM 159 CB TYR A 13 4.776 -5.584 -2.435 1.00 0.00 C ATOM 160 CG TYR A 13 4.068 -6.914 -2.559 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.932 -7.047 -3.347 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.537 -8.038 -1.890 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.281 -8.260 -3.463 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.893 -9.256 -2.001 1.00 0.00 C ATOM 165 CZ TYR A 13 2.766 -9.362 -2.789 1.00 0.00 C ATOM 166 OH TYR A 13 2.122 -10.572 -2.903 1.00 0.00 O ATOM 0 H TYR A 13 6.984 -6.715 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 13 5.150 -5.351 -4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.352 -5.573 -1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.032 -4.792 -2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.551 -6.187 -3.878 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.420 -7.959 -1.273 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.397 -8.345 -4.078 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.270 -10.120 -1.474 1.00 0.00 H new ATOM 0 HH TYR A 13 2.592 -11.244 -2.367 1.00 0.00 H new ATOM 176 N GLU A 14 5.718 -2.951 -4.299 1.00 0.00 N ATOM 177 CA GLU A 14 6.145 -1.557 -4.279 1.00 0.00 C ATOM 178 C GLU A 14 4.943 -0.619 -4.336 1.00 0.00 C ATOM 179 O GLU A 14 3.927 -0.929 -4.958 1.00 0.00 O ATOM 180 CB GLU A 14 7.084 -1.272 -5.453 1.00 0.00 C ATOM 181 CG GLU A 14 8.556 -1.419 -5.105 1.00 0.00 C ATOM 182 CD GLU A 14 9.391 -1.878 -6.284 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.176 -1.361 -7.401 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.260 -2.754 -6.091 1.00 0.00 O ATOM 0 H GLU A 14 4.992 -3.160 -4.984 1.00 0.00 H new ATOM 0 HA GLU A 14 6.678 -1.380 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.844 -1.950 -6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.904 -0.259 -5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.937 -0.464 -4.744 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.663 -2.133 -4.289 1.00 0.00 H new ATOM 191 N CYS A 15 5.067 0.531 -3.681 1.00 0.00 N ATOM 192 CA CYS A 15 3.992 1.516 -3.654 1.00 0.00 C ATOM 193 C CYS A 15 3.967 2.329 -4.945 1.00 0.00 C ATOM 194 O CYS A 15 4.971 2.922 -5.337 1.00 0.00 O ATOM 195 CB CYS A 15 4.157 2.450 -2.454 1.00 0.00 C ATOM 196 SG CYS A 15 2.718 3.522 -2.142 1.00 0.00 S ATOM 0 H CYS A 15 5.902 0.804 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 15 3.046 0.982 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.349 1.850 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.035 3.076 -2.613 1.00 0.00 H new ATOM 0 HG CYS A 15 3.002 4.364 -1.193 1.00 0.00 H new ATOM 201 N SER A 16 2.811 2.350 -5.602 1.00 0.00 N ATOM 202 CA SER A 16 2.655 3.087 -6.851 1.00 0.00 C ATOM 203 C SER A 16 2.399 4.566 -6.580 1.00 0.00 C ATOM 204 O SER A 16 1.933 5.296 -7.455 1.00 0.00 O ATOM 205 CB SER A 16 1.507 2.501 -7.674 1.00 0.00 C ATOM 206 OG SER A 16 0.252 2.931 -7.176 1.00 0.00 O ATOM 0 H SER A 16 1.969 1.865 -5.290 1.00 0.00 H new ATOM 0 HA SER A 16 3.582 2.994 -7.417 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.611 2.803 -8.716 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.557 1.412 -7.651 1.00 0.00 H new ATOM 0 HG SER A 16 -0.466 2.544 -7.720 1.00 0.00 H new ATOM 212 N GLU A 17 2.706 5.001 -5.362 1.00 0.00 N ATOM 213 CA GLU A 17 2.508 6.393 -4.976 1.00 0.00 C ATOM 214 C GLU A 17 3.845 7.079 -4.708 1.00 0.00 C ATOM 215 O GLU A 17 4.090 8.191 -5.177 1.00 0.00 O ATOM 216 CB GLU A 17 1.620 6.479 -3.733 1.00 0.00 C ATOM 217 CG GLU A 17 0.363 5.632 -3.823 1.00 0.00 C ATOM 218 CD GLU A 17 -0.795 6.372 -4.466 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.537 7.309 -5.250 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.957 6.014 -4.184 1.00 0.00 O ATOM 0 H GLU A 17 3.093 4.410 -4.626 1.00 0.00 H new ATOM 0 HA GLU A 17 2.015 6.906 -5.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.197 6.166 -2.863 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.336 7.519 -3.571 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.577 4.731 -4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.073 5.311 -2.822 1.00 0.00 H new ATOM 227 N CYS A 18 4.706 6.408 -3.950 1.00 0.00 N ATOM 228 CA CYS A 18 6.018 6.951 -3.618 1.00 0.00 C ATOM 229 C CYS A 18 7.129 6.031 -4.114 1.00 0.00 C ATOM 230 O CYS A 18 8.187 6.491 -4.541 1.00 0.00 O ATOM 231 CB CYS A 18 6.142 7.150 -2.106 1.00 0.00 C ATOM 232 SG CYS A 18 5.882 5.633 -1.132 1.00 0.00 S ATOM 0 H CYS A 18 4.519 5.487 -3.554 1.00 0.00 H new ATOM 0 HA CYS A 18 6.121 7.916 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.132 7.547 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.419 7.901 -1.789 1.00 0.00 H new ATOM 0 HG CYS A 18 4.863 4.981 -1.608 1.00 0.00 H new ATOM 237 N GLY A 19 6.880 4.726 -4.055 1.00 0.00 N ATOM 238 CA GLY A 19 7.868 3.761 -4.501 1.00 0.00 C ATOM 239 C GLY A 19 8.320 2.836 -3.387 1.00 0.00 C ATOM 240 O GLY A 19 9.230 2.028 -3.572 1.00 0.00 O ATOM 0 H GLY A 19 6.012 4.320 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.450 3.168 -5.315 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.732 4.290 -4.903 1.00 0.00 H new ATOM 244 N LYS A 20 7.683 2.955 -2.227 1.00 0.00 N ATOM 245 CA LYS A 20 8.023 2.124 -1.079 1.00 0.00 C ATOM 246 C LYS A 20 8.098 0.653 -1.475 1.00 0.00 C ATOM 247 O LYS A 20 7.869 0.299 -2.631 1.00 0.00 O ATOM 248 CB LYS A 20 6.991 2.311 0.036 1.00 0.00 C ATOM 249 CG LYS A 20 7.494 1.892 1.407 1.00 0.00 C ATOM 250 CD LYS A 20 6.839 2.702 2.513 1.00 0.00 C ATOM 251 CE LYS A 20 7.615 3.977 2.805 1.00 0.00 C ATOM 252 NZ LYS A 20 7.266 5.069 1.854 1.00 0.00 N ATOM 0 H LYS A 20 6.928 3.620 -2.057 1.00 0.00 H new ATOM 0 HA LYS A 20 9.002 2.435 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.693 3.359 0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.098 1.734 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.291 0.832 1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.576 2.019 1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.818 2.954 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.775 2.098 3.418 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.408 4.303 3.824 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.684 3.773 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.276 5.981 2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.961 5.091 1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.318 4.899 1.463 1.00 0.00 H new ATOM 266 N ALA A 21 8.419 -0.200 -0.507 1.00 0.00 N ATOM 267 CA ALA A 21 8.520 -1.633 -0.755 1.00 0.00 C ATOM 268 C ALA A 21 7.816 -2.430 0.338 1.00 0.00 C ATOM 269 O ALA A 21 7.567 -1.919 1.431 1.00 0.00 O ATOM 270 CB ALA A 21 9.980 -2.049 -0.857 1.00 0.00 C ATOM 0 H ALA A 21 8.613 0.077 0.455 1.00 0.00 H new ATOM 0 HA ALA A 21 8.025 -1.849 -1.702 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.041 -3.121 -1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.455 -1.512 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.492 -1.812 0.076 1.00 0.00 H new ATOM 276 N PHE A 22 7.497 -3.684 0.037 1.00 0.00 N ATOM 277 CA PHE A 22 6.819 -4.552 0.995 1.00 0.00 C ATOM 278 C PHE A 22 7.028 -6.021 0.639 1.00 0.00 C ATOM 279 O PHE A 22 7.199 -6.369 -0.529 1.00 0.00 O ATOM 280 CB PHE A 22 5.324 -4.232 1.035 1.00 0.00 C ATOM 281 CG PHE A 22 5.027 -2.776 1.256 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.070 -1.879 0.201 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.706 -2.305 2.519 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.797 -0.539 0.401 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.432 -0.967 2.725 1.00 0.00 C ATOM 286 CZ PHE A 22 4.479 -0.082 1.665 1.00 0.00 C ATOM 0 H PHE A 22 7.697 -4.123 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 22 7.248 -4.371 1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.868 -4.549 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.857 -4.814 1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.320 -2.231 -0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.670 -2.992 3.352 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.832 0.150 -0.430 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.181 -0.613 3.714 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.268 0.965 1.824 1.00 0.00 H new ATOM 296 N ILE A 23 7.013 -6.877 1.656 1.00 0.00 N ATOM 297 CA ILE A 23 7.200 -8.308 1.451 1.00 0.00 C ATOM 298 C ILE A 23 5.884 -8.988 1.088 1.00 0.00 C ATOM 299 O ILE A 23 5.866 -9.980 0.360 1.00 0.00 O ATOM 300 CB ILE A 23 7.786 -8.984 2.705 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.103 -8.315 3.104 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.994 -10.470 2.457 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.923 -7.127 4.023 1.00 0.00 C ATOM 0 H ILE A 23 6.873 -6.604 2.629 1.00 0.00 H new ATOM 0 HA ILE A 23 7.903 -8.420 0.626 1.00 0.00 H new ATOM 0 HB ILE A 23 7.079 -8.868 3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.741 -9.050 3.595 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.624 -7.992 2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.409 -10.934 3.352 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.038 -10.936 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.684 -10.607 1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.898 -6.703 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.312 -6.373 3.527 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.430 -7.448 4.940 1.00 0.00 H new ATOM 315 N ARG A 24 4.784 -8.446 1.600 1.00 0.00 N ATOM 316 CA ARG A 24 3.462 -8.999 1.329 1.00 0.00 C ATOM 317 C ARG A 24 2.496 -7.907 0.881 1.00 0.00 C ATOM 318 O ARG A 24 2.486 -6.808 1.434 1.00 0.00 O ATOM 319 CB ARG A 24 2.915 -9.700 2.575 1.00 0.00 C ATOM 320 CG ARG A 24 3.838 -10.775 3.124 1.00 0.00 C ATOM 321 CD ARG A 24 3.073 -11.795 3.952 1.00 0.00 C ATOM 322 NE ARG A 24 3.963 -12.612 4.773 1.00 0.00 N ATOM 323 CZ ARG A 24 4.552 -12.173 5.880 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.345 -10.932 6.297 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.348 -12.977 6.573 1.00 0.00 N ATOM 0 H ARG A 24 4.782 -7.625 2.205 1.00 0.00 H new ATOM 0 HA ARG A 24 3.558 -9.726 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.736 -8.956 3.351 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.951 -10.149 2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.343 -11.279 2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.612 -10.313 3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.360 -11.279 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.496 -12.441 3.290 1.00 0.00 H new ATOM 0 HE ARG A 24 4.142 -13.573 4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.732 -10.312 5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.798 -10.597 7.147 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.508 -13.933 6.256 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.800 -12.639 7.423 1.00 0.00 H new ATOM 339 N ASN A 25 1.686 -8.217 -0.126 1.00 0.00 N ATOM 340 CA ASN A 25 0.717 -7.261 -0.650 1.00 0.00 C ATOM 341 C ASN A 25 -0.028 -6.565 0.485 1.00 0.00 C ATOM 342 O ASN A 25 -0.048 -5.337 0.566 1.00 0.00 O ATOM 343 CB ASN A 25 -0.280 -7.967 -1.571 1.00 0.00 C ATOM 344 CG ASN A 25 -0.837 -7.043 -2.637 1.00 0.00 C ATOM 345 OD1 ASN A 25 -1.134 -7.471 -3.752 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.980 -5.767 -2.296 1.00 0.00 N ATOM 0 H ASN A 25 1.681 -9.123 -0.595 1.00 0.00 H new ATOM 0 HA ASN A 25 1.259 -6.508 -1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.209 -8.816 -2.049 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.101 -8.366 -0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.349 -5.097 -2.971 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.720 -5.457 -1.359 1.00 0.00 H new ATOM 353 N SER A 26 -0.639 -7.358 1.359 1.00 0.00 N ATOM 354 CA SER A 26 -1.388 -6.818 2.488 1.00 0.00 C ATOM 355 C SER A 26 -0.610 -5.697 3.169 1.00 0.00 C ATOM 356 O SER A 26 -1.189 -4.700 3.601 1.00 0.00 O ATOM 357 CB SER A 26 -1.699 -7.925 3.497 1.00 0.00 C ATOM 358 OG SER A 26 -2.926 -8.565 3.190 1.00 0.00 O ATOM 0 H SER A 26 -0.630 -8.377 1.307 1.00 0.00 H new ATOM 0 HA SER A 26 -2.324 -6.408 2.109 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.893 -8.658 3.497 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.746 -7.503 4.501 1.00 0.00 H new ATOM 0 HG SER A 26 -3.101 -9.269 3.848 1.00 0.00 H new ATOM 364 N GLN A 27 0.704 -5.868 3.262 1.00 0.00 N ATOM 365 CA GLN A 27 1.562 -4.871 3.892 1.00 0.00 C ATOM 366 C GLN A 27 1.567 -3.574 3.091 1.00 0.00 C ATOM 367 O GLN A 27 1.410 -2.487 3.649 1.00 0.00 O ATOM 368 CB GLN A 27 2.988 -5.407 4.027 1.00 0.00 C ATOM 369 CG GLN A 27 3.069 -6.752 4.731 1.00 0.00 C ATOM 370 CD GLN A 27 3.230 -6.615 6.233 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.551 -5.810 6.870 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.131 -7.404 6.806 1.00 0.00 N ATOM 0 H GLN A 27 1.198 -6.687 2.909 1.00 0.00 H new ATOM 0 HA GLN A 27 1.165 -4.662 4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.428 -5.499 3.034 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.589 -4.682 4.576 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.167 -7.325 4.517 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.909 -7.318 4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.672 -8.057 6.239 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.283 -7.357 7.814 1.00 0.00 H new ATOM 381 N LEU A 28 1.748 -3.694 1.780 1.00 0.00 N ATOM 382 CA LEU A 28 1.774 -2.530 0.901 1.00 0.00 C ATOM 383 C LEU A 28 0.438 -1.794 0.933 1.00 0.00 C ATOM 384 O LEU A 28 0.384 -0.600 1.228 1.00 0.00 O ATOM 385 CB LEU A 28 2.102 -2.955 -0.531 1.00 0.00 C ATOM 386 CG LEU A 28 1.733 -1.957 -1.629 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.471 -0.643 -1.425 1.00 0.00 C ATOM 388 CD2 LEU A 28 2.039 -2.536 -3.002 1.00 0.00 C ATOM 0 H LEU A 28 1.879 -4.586 1.302 1.00 0.00 H new ATOM 0 HA LEU A 28 2.549 -1.852 1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.172 -3.154 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.590 -3.895 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 28 0.662 -1.762 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.196 0.055 -2.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.201 -0.220 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.546 -0.821 -1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.770 -1.812 -3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.103 -2.762 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.464 -3.450 -3.148 1.00 0.00 H new ATOM 400 N ILE A 29 -0.636 -2.515 0.629 1.00 0.00 N ATOM 401 CA ILE A 29 -1.971 -1.931 0.625 1.00 0.00 C ATOM 402 C ILE A 29 -2.171 -1.009 1.824 1.00 0.00 C ATOM 403 O ILE A 29 -2.597 0.136 1.675 1.00 0.00 O ATOM 404 CB ILE A 29 -3.061 -3.019 0.642 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.970 -3.882 -0.618 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.440 -2.385 0.757 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.724 -5.189 -0.511 1.00 0.00 C ATOM 0 H ILE A 29 -0.607 -3.504 0.382 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.060 -1.353 -0.295 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.902 -3.658 1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.358 -3.316 -1.465 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.922 -4.093 -0.829 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.200 -3.166 0.768 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.499 -1.808 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.610 -1.726 -0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.616 -5.749 -1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.321 -5.775 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.780 -4.986 -0.331 1.00 0.00 H new ATOM 419 N VAL A 30 -1.858 -1.516 3.012 1.00 0.00 N ATOM 420 CA VAL A 30 -2.000 -0.737 4.237 1.00 0.00 C ATOM 421 C VAL A 30 -1.317 0.619 4.107 1.00 0.00 C ATOM 422 O VAL A 30 -1.817 1.628 4.607 1.00 0.00 O ATOM 423 CB VAL A 30 -1.410 -1.484 5.448 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.560 -0.653 6.713 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.073 -2.843 5.611 1.00 0.00 C ATOM 0 H VAL A 30 -1.505 -2.462 3.153 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.068 -0.588 4.397 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.346 -1.644 5.271 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.138 -1.197 7.558 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.034 0.294 6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.617 -0.459 6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.644 -3.356 6.471 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.144 -2.709 5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.907 -3.439 4.713 1.00 0.00 H new ATOM 435 N HIS A 31 -0.172 0.638 3.433 1.00 0.00 N ATOM 436 CA HIS A 31 0.580 1.872 3.237 1.00 0.00 C ATOM 437 C HIS A 31 -0.041 2.716 2.127 1.00 0.00 C ATOM 438 O HIS A 31 0.194 3.921 2.047 1.00 0.00 O ATOM 439 CB HIS A 31 2.038 1.558 2.899 1.00 0.00 C ATOM 440 CG HIS A 31 2.839 2.766 2.523 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.366 3.638 3.452 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.205 3.244 1.310 1.00 0.00 C ATOM 443 CE1 HIS A 31 4.020 4.601 2.826 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.937 4.385 1.526 1.00 0.00 N ATOM 0 H HIS A 31 0.256 -0.187 3.013 1.00 0.00 H new ATOM 0 HA HIS A 31 0.545 2.441 4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.505 1.075 3.757 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.066 0.843 2.077 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.966 2.809 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.535 5.425 3.298 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.350 4.971 0.800 1.00 0.00 H new ATOM 452 N GLN A 32 -0.832 2.073 1.274 1.00 0.00 N ATOM 453 CA GLN A 32 -1.485 2.765 0.169 1.00 0.00 C ATOM 454 C GLN A 32 -2.818 3.359 0.610 1.00 0.00 C ATOM 455 O GLN A 32 -3.331 4.289 -0.013 1.00 0.00 O ATOM 456 CB GLN A 32 -1.702 1.807 -1.003 1.00 0.00 C ATOM 457 CG GLN A 32 -0.411 1.320 -1.639 1.00 0.00 C ATOM 458 CD GLN A 32 -0.643 0.587 -2.945 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.387 -0.394 -2.996 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.007 1.058 -4.011 1.00 0.00 N ATOM 0 H GLN A 32 -1.036 1.075 1.327 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.835 3.579 -0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.274 0.946 -0.656 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.305 2.306 -1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.246 2.172 -1.817 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.106 0.659 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.600 1.873 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.125 0.605 -4.917 1.00 0.00 H new ATOM 469 N ARG A 33 -3.375 2.816 1.688 1.00 0.00 N ATOM 470 CA ARG A 33 -4.650 3.291 2.211 1.00 0.00 C ATOM 471 C ARG A 33 -4.604 4.794 2.471 1.00 0.00 C ATOM 472 O ARG A 33 -5.589 5.503 2.258 1.00 0.00 O ATOM 473 CB ARG A 33 -5.003 2.550 3.502 1.00 0.00 C ATOM 474 CG ARG A 33 -5.261 1.066 3.301 1.00 0.00 C ATOM 475 CD ARG A 33 -6.139 0.498 4.405 1.00 0.00 C ATOM 476 NE ARG A 33 -7.555 0.771 4.173 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.195 1.819 4.682 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.548 2.687 5.446 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.484 1.999 4.425 1.00 0.00 N ATOM 0 H ARG A 33 -2.963 2.047 2.216 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.418 3.092 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.190 2.675 4.217 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.888 3.008 3.943 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.741 0.907 2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.312 0.531 3.278 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.984 -0.579 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.840 0.925 5.362 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.082 0.122 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.557 2.552 5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.041 3.490 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.985 1.333 3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.974 2.803 4.816 1.00 0.00 H new ATOM 493 N THR A 34 -3.454 5.275 2.933 1.00 0.00 N ATOM 494 CA THR A 34 -3.281 6.693 3.224 1.00 0.00 C ATOM 495 C THR A 34 -3.098 7.498 1.943 1.00 0.00 C ATOM 496 O THR A 34 -3.558 8.636 1.842 1.00 0.00 O ATOM 497 CB THR A 34 -2.070 6.933 4.145 1.00 0.00 C ATOM 498 OG1 THR A 34 -2.001 8.315 4.513 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.777 6.521 3.458 1.00 0.00 C ATOM 0 H THR A 34 -2.629 4.704 3.114 1.00 0.00 H new ATOM 0 HA THR A 34 -4.186 7.025 3.732 1.00 0.00 H new ATOM 0 HB THR A 34 -2.197 6.325 5.040 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.229 8.459 5.100 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.064 6.700 4.128 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.821 5.462 3.205 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.646 7.106 2.548 1.00 0.00 H new ATOM 507 N HIS A 35 -2.424 6.901 0.965 1.00 0.00 N ATOM 508 CA HIS A 35 -2.182 7.564 -0.312 1.00 0.00 C ATOM 509 C HIS A 35 -3.492 7.805 -1.056 1.00 0.00 C ATOM 510 O HIS A 35 -3.667 8.835 -1.706 1.00 0.00 O ATOM 511 CB HIS A 35 -1.238 6.726 -1.174 1.00 0.00 C ATOM 512 CG HIS A 35 0.211 7.031 -0.948 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.794 8.227 -1.311 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.195 6.289 -0.389 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.074 8.206 -0.987 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.343 7.041 -0.426 1.00 0.00 N ATOM 0 H HIS A 35 -2.036 5.960 1.032 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.717 8.529 -0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.414 5.670 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.476 6.892 -2.225 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.096 5.291 0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.781 9.006 -1.153 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.255 6.748 -0.077 1.00 0.00 H new