USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 90:sc= -0.854 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.389 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.5 K(o=-6.5,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.48 K(o=-6.5,f=-8.1!) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.00958 K(o=-0.0096,f=-1.4) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.343 K(o=-0.34,f=-0.9) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.897 -6.832 -8.364 1.00 0.00 N ATOM 103 CA LYS A 11 -3.151 -7.402 -7.249 1.00 0.00 C ATOM 104 C LYS A 11 -4.045 -7.562 -6.023 1.00 0.00 C ATOM 105 O LYS A 11 -5.030 -6.846 -5.845 1.00 0.00 O ATOM 106 CB LYS A 11 -1.950 -6.518 -6.905 1.00 0.00 C ATOM 107 CG LYS A 11 -0.687 -6.887 -7.663 1.00 0.00 C ATOM 108 CD LYS A 11 -0.739 -6.406 -9.103 1.00 0.00 C ATOM 109 CE LYS A 11 -0.477 -4.910 -9.201 1.00 0.00 C ATOM 110 NZ LYS A 11 0.977 -4.597 -9.136 1.00 0.00 N ATOM 0 HA LYS A 11 -2.794 -8.387 -7.549 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.201 -5.479 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.754 -6.586 -5.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.178 -6.451 -7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.554 -7.969 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.000 -6.945 -9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.716 -6.634 -9.529 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.889 -4.529 -10.136 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.996 -4.397 -8.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.114 -3.568 -9.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.365 -4.937 -8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.469 -5.066 -9.923 1.00 0.00 H new ATOM 124 N PRO A 12 -3.694 -8.523 -5.155 1.00 0.00 N ATOM 125 CA PRO A 12 -4.450 -8.798 -3.930 1.00 0.00 C ATOM 126 C PRO A 12 -4.312 -7.682 -2.900 1.00 0.00 C ATOM 127 O PRO A 12 -5.282 -7.311 -2.239 1.00 0.00 O ATOM 128 CB PRO A 12 -3.819 -10.090 -3.406 1.00 0.00 C ATOM 129 CG PRO A 12 -2.437 -10.090 -3.963 1.00 0.00 C ATOM 130 CD PRO A 12 -2.532 -9.415 -5.303 1.00 0.00 C ATOM 0 HA PRO A 12 -5.520 -8.877 -4.121 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.807 -10.111 -2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.378 -10.966 -3.735 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.751 -9.557 -3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.057 -11.107 -4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.625 -8.858 -5.537 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.679 -10.136 -6.107 1.00 0.00 H new ATOM 138 N TYR A 13 -3.101 -7.151 -2.770 1.00 0.00 N ATOM 139 CA TYR A 13 -2.836 -6.078 -1.819 1.00 0.00 C ATOM 140 C TYR A 13 -3.095 -4.713 -2.451 1.00 0.00 C ATOM 141 O TYR A 13 -2.910 -4.529 -3.654 1.00 0.00 O ATOM 142 CB TYR A 13 -1.392 -6.155 -1.321 1.00 0.00 C ATOM 143 CG TYR A 13 -1.017 -7.508 -0.759 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.404 -7.881 0.523 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.276 -8.413 -1.509 1.00 0.00 C ATOM 146 CE1 TYR A 13 -1.063 -9.116 1.040 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.068 -9.650 -1.000 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.328 -9.997 0.275 1.00 0.00 C ATOM 149 OH TYR A 13 0.014 -11.228 0.787 1.00 0.00 O ATOM 0 H TYR A 13 -2.288 -7.446 -3.311 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.513 -6.201 -0.973 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.719 -5.914 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.241 -5.397 -0.553 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.981 -7.194 1.125 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.036 -8.144 -2.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.371 -9.390 2.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.644 -10.342 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 13 0.530 -11.728 0.120 1.00 0.00 H new ATOM 159 N ARG A 14 -3.524 -3.760 -1.630 1.00 0.00 N ATOM 160 CA ARG A 14 -3.809 -2.412 -2.107 1.00 0.00 C ATOM 161 C ARG A 14 -3.641 -1.392 -0.985 1.00 0.00 C ATOM 162 O ARG A 14 -4.022 -1.643 0.159 1.00 0.00 O ATOM 163 CB ARG A 14 -5.229 -2.338 -2.671 1.00 0.00 C ATOM 164 CG ARG A 14 -5.825 -0.940 -2.639 1.00 0.00 C ATOM 165 CD ARG A 14 -7.168 -0.890 -3.350 1.00 0.00 C ATOM 166 NE ARG A 14 -7.058 -1.276 -4.754 1.00 0.00 N ATOM 167 CZ ARG A 14 -8.015 -1.066 -5.651 1.00 0.00 C ATOM 168 NH1 ARG A 14 -9.146 -0.475 -5.292 1.00 0.00 N ATOM 169 NH2 ARG A 14 -7.841 -1.446 -6.911 1.00 0.00 N ATOM 0 H ARG A 14 -3.682 -3.896 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.098 -2.175 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.221 -2.697 -3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.872 -3.011 -2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.948 -0.619 -1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.136 -0.239 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.870 -1.554 -2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.577 0.118 -3.282 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.199 -1.732 -5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.283 -0.180 -4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.879 -0.315 -5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.972 -1.900 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.577 -1.284 -7.599 1.00 0.00 H new ATOM 183 N CYS A 15 -3.069 -0.240 -1.321 1.00 0.00 N ATOM 184 CA CYS A 15 -2.849 0.818 -0.343 1.00 0.00 C ATOM 185 C CYS A 15 -4.110 1.659 -0.159 1.00 0.00 C ATOM 186 O CYS A 15 -4.221 2.757 -0.704 1.00 0.00 O ATOM 187 CB CYS A 15 -1.686 1.711 -0.780 1.00 0.00 C ATOM 188 SG CYS A 15 -1.037 2.785 0.541 1.00 0.00 S ATOM 0 H CYS A 15 -2.750 -0.016 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.602 0.352 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.878 1.081 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.013 2.334 -1.612 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.090 2.164 1.179 1.00 0.00 H new ATOM 193 N ALA A 16 -5.057 1.135 0.612 1.00 0.00 N ATOM 194 CA ALA A 16 -6.308 1.838 0.870 1.00 0.00 C ATOM 195 C ALA A 16 -6.062 3.321 1.125 1.00 0.00 C ATOM 196 O ALA A 16 -6.952 4.148 0.933 1.00 0.00 O ATOM 197 CB ALA A 16 -7.032 1.209 2.051 1.00 0.00 C ATOM 0 H ALA A 16 -4.982 0.226 1.069 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.936 1.749 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.964 1.744 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.250 0.164 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.401 1.268 2.938 1.00 0.00 H new ATOM 203 N GLU A 17 -4.849 3.649 1.560 1.00 0.00 N ATOM 204 CA GLU A 17 -4.488 5.033 1.843 1.00 0.00 C ATOM 205 C GLU A 17 -4.605 5.893 0.588 1.00 0.00 C ATOM 206 O GLU A 17 -5.292 6.915 0.584 1.00 0.00 O ATOM 207 CB GLU A 17 -3.064 5.109 2.397 1.00 0.00 C ATOM 208 CG GLU A 17 -2.864 4.311 3.674 1.00 0.00 C ATOM 209 CD GLU A 17 -3.370 5.041 4.903 1.00 0.00 C ATOM 210 OE1 GLU A 17 -4.440 5.679 4.815 1.00 0.00 O ATOM 211 OE2 GLU A 17 -2.696 4.975 5.953 1.00 0.00 O ATOM 0 H GLU A 17 -4.101 2.976 1.724 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.181 5.417 2.591 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.369 4.747 1.640 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.813 6.152 2.587 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.380 3.355 3.585 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.804 4.090 3.798 1.00 0.00 H new ATOM 218 N CYS A 18 -3.927 5.473 -0.475 1.00 0.00 N ATOM 219 CA CYS A 18 -3.952 6.204 -1.736 1.00 0.00 C ATOM 220 C CYS A 18 -4.754 5.444 -2.789 1.00 0.00 C ATOM 221 O CYS A 18 -5.533 6.033 -3.536 1.00 0.00 O ATOM 222 CB CYS A 18 -2.528 6.444 -2.239 1.00 0.00 C ATOM 223 SG CYS A 18 -1.501 4.941 -2.311 1.00 0.00 S ATOM 0 H CYS A 18 -3.353 4.630 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.435 7.165 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.575 6.887 -3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.042 7.172 -1.589 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.523 4.345 -1.156 1.00 0.00 H new ATOM 228 N GLY A 19 -4.556 4.130 -2.841 1.00 0.00 N ATOM 229 CA GLY A 19 -5.266 3.310 -3.806 1.00 0.00 C ATOM 230 C GLY A 19 -4.333 2.619 -4.779 1.00 0.00 C ATOM 231 O GLY A 19 -4.651 2.472 -5.959 1.00 0.00 O ATOM 0 H GLY A 19 -3.917 3.619 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.855 2.560 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.968 3.933 -4.361 1.00 0.00 H new ATOM 235 N LYS A 20 -3.174 2.195 -4.286 1.00 0.00 N ATOM 236 CA LYS A 20 -2.190 1.515 -5.119 1.00 0.00 C ATOM 237 C LYS A 20 -2.430 0.009 -5.127 1.00 0.00 C ATOM 238 O LYS A 20 -3.358 -0.484 -4.487 1.00 0.00 O ATOM 239 CB LYS A 20 -0.775 1.815 -4.620 1.00 0.00 C ATOM 240 CG LYS A 20 0.288 1.704 -5.699 1.00 0.00 C ATOM 241 CD LYS A 20 1.450 2.647 -5.437 1.00 0.00 C ATOM 242 CE LYS A 20 2.541 2.492 -6.485 1.00 0.00 C ATOM 243 NZ LYS A 20 3.368 3.724 -6.611 1.00 0.00 N ATOM 0 H LYS A 20 -2.893 2.311 -3.312 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.295 1.886 -6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.752 2.821 -4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.531 1.128 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.654 0.678 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.153 1.930 -6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.091 3.676 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.864 2.450 -4.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.181 1.650 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.088 2.258 -7.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.100 3.578 -7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.762 4.522 -6.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.821 3.933 -5.698 1.00 0.00 H new ATOM 257 N ALA A 21 -1.586 -0.716 -5.854 1.00 0.00 N ATOM 258 CA ALA A 21 -1.705 -2.167 -5.941 1.00 0.00 C ATOM 259 C ALA A 21 -0.345 -2.839 -5.781 1.00 0.00 C ATOM 260 O ALA A 21 0.640 -2.423 -6.391 1.00 0.00 O ATOM 261 CB ALA A 21 -2.341 -2.565 -7.264 1.00 0.00 C ATOM 0 H ALA A 21 -0.813 -0.323 -6.391 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.346 -2.505 -5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.424 -3.651 -7.316 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.334 -2.121 -7.338 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.722 -2.209 -8.087 1.00 0.00 H new ATOM 267 N PHE A 22 -0.299 -3.881 -4.957 1.00 0.00 N ATOM 268 CA PHE A 22 0.940 -4.610 -4.716 1.00 0.00 C ATOM 269 C PHE A 22 0.701 -6.117 -4.754 1.00 0.00 C ATOM 270 O PHE A 22 -0.281 -6.616 -4.202 1.00 0.00 O ATOM 271 CB PHE A 22 1.538 -4.211 -3.365 1.00 0.00 C ATOM 272 CG PHE A 22 1.918 -2.760 -3.284 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.002 -1.813 -2.855 1.00 0.00 C ATOM 274 CD2 PHE A 22 3.192 -2.344 -3.635 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.349 -0.477 -2.780 1.00 0.00 C ATOM 276 CE2 PHE A 22 3.545 -1.009 -3.561 1.00 0.00 C ATOM 277 CZ PHE A 22 2.623 -0.075 -3.132 1.00 0.00 C ATOM 0 H PHE A 22 -1.105 -4.239 -4.445 1.00 0.00 H new ATOM 0 HA PHE A 22 1.644 -4.351 -5.507 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.818 -4.435 -2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.421 -4.821 -3.173 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.006 -2.122 -2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.918 -3.070 -3.970 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.625 0.252 -2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.541 -0.697 -3.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.897 0.968 -3.072 1.00 0.00 H new ATOM 287 N THR A 23 1.606 -6.838 -5.409 1.00 0.00 N ATOM 288 CA THR A 23 1.493 -8.287 -5.521 1.00 0.00 C ATOM 289 C THR A 23 1.876 -8.970 -4.213 1.00 0.00 C ATOM 290 O THR A 23 1.384 -10.055 -3.901 1.00 0.00 O ATOM 291 CB THR A 23 2.383 -8.833 -6.653 1.00 0.00 C ATOM 292 OG1 THR A 23 2.271 -10.259 -6.719 1.00 0.00 O ATOM 293 CG2 THR A 23 3.837 -8.443 -6.434 1.00 0.00 C ATOM 0 H THR A 23 2.425 -6.442 -5.870 1.00 0.00 H new ATOM 0 HA THR A 23 0.450 -8.507 -5.751 1.00 0.00 H new ATOM 0 HB THR A 23 2.045 -8.398 -7.594 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.839 -10.599 -7.442 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.446 -8.840 -7.246 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.923 -7.357 -6.413 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.185 -8.853 -5.486 1.00 0.00 H new ATOM 301 N ASP A 24 2.757 -8.330 -3.452 1.00 0.00 N ATOM 302 CA ASP A 24 3.205 -8.876 -2.176 1.00 0.00 C ATOM 303 C ASP A 24 2.933 -7.895 -1.040 1.00 0.00 C ATOM 304 O ASP A 24 2.782 -6.695 -1.266 1.00 0.00 O ATOM 305 CB ASP A 24 4.697 -9.207 -2.235 1.00 0.00 C ATOM 306 CG ASP A 24 4.971 -10.519 -2.944 1.00 0.00 C ATOM 307 OD1 ASP A 24 4.780 -11.583 -2.318 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.376 -10.482 -4.124 1.00 0.00 O ATOM 0 H ASP A 24 3.175 -7.432 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 24 2.645 -9.791 -1.983 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.225 -8.403 -2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.096 -9.255 -1.222 1.00 0.00 H new ATOM 313 N ARG A 25 2.871 -8.415 0.182 1.00 0.00 N ATOM 314 CA ARG A 25 2.615 -7.586 1.353 1.00 0.00 C ATOM 315 C ARG A 25 3.853 -6.776 1.726 1.00 0.00 C ATOM 316 O ARG A 25 3.762 -5.582 2.013 1.00 0.00 O ATOM 317 CB ARG A 25 2.185 -8.455 2.536 1.00 0.00 C ATOM 318 CG ARG A 25 1.439 -7.689 3.616 1.00 0.00 C ATOM 319 CD ARG A 25 1.075 -8.589 4.786 1.00 0.00 C ATOM 320 NE ARG A 25 -0.117 -9.387 4.513 1.00 0.00 N ATOM 321 CZ ARG A 25 -0.429 -10.494 5.177 1.00 0.00 C ATOM 322 NH1 ARG A 25 0.360 -10.932 6.149 1.00 0.00 N ATOM 323 NH2 ARG A 25 -1.531 -11.166 4.869 1.00 0.00 N ATOM 0 H ARG A 25 2.995 -9.407 0.386 1.00 0.00 H new ATOM 0 HA ARG A 25 1.809 -6.894 1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.550 -9.262 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.068 -8.918 2.976 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.056 -6.862 3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.533 -7.253 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.912 -9.252 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.907 -7.979 5.674 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.745 -9.077 3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.208 -10.418 6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.118 -11.782 6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.140 -10.832 4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.769 -12.016 5.380 1.00 0.00 H new ATOM 337 N SER A 26 5.008 -7.433 1.721 1.00 0.00 N ATOM 338 CA SER A 26 6.263 -6.775 2.064 1.00 0.00 C ATOM 339 C SER A 26 6.429 -5.478 1.278 1.00 0.00 C ATOM 340 O SER A 26 6.627 -4.411 1.856 1.00 0.00 O ATOM 341 CB SER A 26 7.444 -7.708 1.786 1.00 0.00 C ATOM 342 OG SER A 26 8.662 -7.134 2.228 1.00 0.00 O ATOM 0 H SER A 26 5.101 -8.421 1.483 1.00 0.00 H new ATOM 0 HA SER A 26 6.241 -6.535 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.284 -8.662 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.503 -7.917 0.718 1.00 0.00 H new ATOM 0 HG SER A 26 9.401 -7.750 2.041 1.00 0.00 H new ATOM 348 N ASN A 27 6.347 -5.581 -0.045 1.00 0.00 N ATOM 349 CA ASN A 27 6.488 -4.416 -0.911 1.00 0.00 C ATOM 350 C ASN A 27 5.487 -3.330 -0.530 1.00 0.00 C ATOM 351 O ASN A 27 5.819 -2.144 -0.511 1.00 0.00 O ATOM 352 CB ASN A 27 6.290 -4.817 -2.375 1.00 0.00 C ATOM 353 CG ASN A 27 7.476 -5.582 -2.930 1.00 0.00 C ATOM 354 OD1 ASN A 27 8.478 -5.781 -2.242 1.00 0.00 O ATOM 355 ND2 ASN A 27 7.368 -6.015 -4.180 1.00 0.00 N ATOM 0 H ASN A 27 6.184 -6.458 -0.540 1.00 0.00 H new ATOM 0 HA ASN A 27 7.495 -4.018 -0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.393 -5.429 -2.463 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.125 -3.922 -2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.134 -6.536 -4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.519 -5.827 -4.713 1.00 0.00 H new ATOM 362 N LEU A 28 4.261 -3.742 -0.228 1.00 0.00 N ATOM 363 CA LEU A 28 3.210 -2.805 0.154 1.00 0.00 C ATOM 364 C LEU A 28 3.612 -2.012 1.394 1.00 0.00 C ATOM 365 O LEU A 28 3.514 -0.785 1.418 1.00 0.00 O ATOM 366 CB LEU A 28 1.902 -3.553 0.414 1.00 0.00 C ATOM 367 CG LEU A 28 0.803 -2.757 1.119 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.282 -1.651 0.215 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.331 -3.678 1.546 1.00 0.00 C ATOM 0 H LEU A 28 3.970 -4.719 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 28 3.063 -2.106 -0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.512 -3.905 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.125 -4.436 1.013 1.00 0.00 H new ATOM 0 HG LEU A 28 1.228 -2.298 2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.499 -1.095 0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.098 -0.976 -0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.127 -2.088 -0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.104 -3.095 2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.755 -4.165 0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.053 -4.434 2.231 1.00 0.00 H new ATOM 381 N PHE A 29 4.067 -2.722 2.421 1.00 0.00 N ATOM 382 CA PHE A 29 4.484 -2.084 3.665 1.00 0.00 C ATOM 383 C PHE A 29 5.525 -1.001 3.397 1.00 0.00 C ATOM 384 O PHE A 29 5.414 0.120 3.895 1.00 0.00 O ATOM 385 CB PHE A 29 5.053 -3.126 4.630 1.00 0.00 C ATOM 386 CG PHE A 29 4.012 -3.761 5.508 1.00 0.00 C ATOM 387 CD1 PHE A 29 3.390 -3.030 6.507 1.00 0.00 C ATOM 388 CD2 PHE A 29 3.657 -5.089 5.334 1.00 0.00 C ATOM 389 CE1 PHE A 29 2.431 -3.612 7.316 1.00 0.00 C ATOM 390 CE2 PHE A 29 2.699 -5.676 6.139 1.00 0.00 C ATOM 391 CZ PHE A 29 2.087 -4.936 7.132 1.00 0.00 C ATOM 0 H PHE A 29 4.156 -3.738 2.417 1.00 0.00 H new ATOM 0 HA PHE A 29 3.609 -1.618 4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.557 -3.904 4.056 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.808 -2.654 5.258 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.657 -1.994 6.656 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.134 -5.672 4.560 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.952 -3.031 8.091 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.429 -6.711 5.992 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.340 -5.393 7.764 1.00 0.00 H new ATOM 401 N THR A 30 6.539 -1.344 2.608 1.00 0.00 N ATOM 402 CA THR A 30 7.601 -0.403 2.276 1.00 0.00 C ATOM 403 C THR A 30 7.032 0.876 1.670 1.00 0.00 C ATOM 404 O THR A 30 7.568 1.965 1.880 1.00 0.00 O ATOM 405 CB THR A 30 8.610 -1.020 1.289 1.00 0.00 C ATOM 406 OG1 THR A 30 9.224 -2.174 1.874 1.00 0.00 O ATOM 407 CG2 THR A 30 9.680 -0.009 0.906 1.00 0.00 C ATOM 0 H THR A 30 6.647 -2.267 2.187 1.00 0.00 H new ATOM 0 HA THR A 30 8.115 -0.164 3.207 1.00 0.00 H new ATOM 0 HB THR A 30 8.071 -1.313 0.388 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.863 -2.562 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.381 -0.468 0.208 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.212 0.855 0.435 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.215 0.311 1.800 1.00 0.00 H new ATOM 415 N HIS A 31 5.945 0.737 0.919 1.00 0.00 N ATOM 416 CA HIS A 31 5.303 1.882 0.284 1.00 0.00 C ATOM 417 C HIS A 31 4.527 2.707 1.307 1.00 0.00 C ATOM 418 O HIS A 31 4.554 3.937 1.275 1.00 0.00 O ATOM 419 CB HIS A 31 4.364 1.415 -0.829 1.00 0.00 C ATOM 420 CG HIS A 31 3.320 2.425 -1.195 1.00 0.00 C ATOM 421 ND1 HIS A 31 3.514 3.394 -2.157 1.00 0.00 N ATOM 422 CD2 HIS A 31 2.065 2.611 -0.723 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.424 4.134 -2.259 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.530 3.679 -1.400 1.00 0.00 N ATOM 0 H HIS A 31 5.490 -0.157 0.735 1.00 0.00 H new ATOM 0 HA HIS A 31 6.082 2.510 -0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.954 1.177 -1.714 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.873 0.494 -0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.576 2.028 0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.287 4.969 -2.931 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.594 4.059 -1.262 1.00 0.00 H new ATOM 432 N GLN A 32 3.837 2.020 2.212 1.00 0.00 N ATOM 433 CA GLN A 32 3.052 2.690 3.243 1.00 0.00 C ATOM 434 C GLN A 32 3.903 3.704 4.001 1.00 0.00 C ATOM 435 O GLN A 32 3.379 4.571 4.701 1.00 0.00 O ATOM 436 CB GLN A 32 2.470 1.665 4.217 1.00 0.00 C ATOM 437 CG GLN A 32 1.512 0.681 3.564 1.00 0.00 C ATOM 438 CD GLN A 32 0.920 -0.301 4.555 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.199 -0.238 5.753 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.097 -1.218 4.060 1.00 0.00 N ATOM 0 H GLN A 32 3.805 1.001 2.252 1.00 0.00 H new ATOM 0 HA GLN A 32 2.235 3.221 2.755 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.287 1.111 4.680 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.948 2.191 5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.706 1.232 3.079 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.038 0.131 2.783 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.107 -1.234 3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.331 -1.906 4.679 1.00 0.00 H new ATOM 449 N LYS A 33 5.219 3.589 3.858 1.00 0.00 N ATOM 450 CA LYS A 33 6.144 4.495 4.529 1.00 0.00 C ATOM 451 C LYS A 33 5.871 5.942 4.132 1.00 0.00 C ATOM 452 O LYS A 33 6.263 6.873 4.836 1.00 0.00 O ATOM 453 CB LYS A 33 7.589 4.125 4.189 1.00 0.00 C ATOM 454 CG LYS A 33 8.034 2.801 4.784 1.00 0.00 C ATOM 455 CD LYS A 33 9.530 2.784 5.051 1.00 0.00 C ATOM 456 CE LYS A 33 10.313 2.372 3.814 1.00 0.00 C ATOM 457 NZ LYS A 33 11.730 2.825 3.878 1.00 0.00 N ATOM 0 H LYS A 33 5.669 2.877 3.283 1.00 0.00 H new ATOM 0 HA LYS A 33 5.994 4.397 5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.699 4.082 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.251 4.914 4.545 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.495 2.620 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.776 1.990 4.103 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.854 3.773 5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.747 2.094 5.867 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.283 1.287 3.710 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.838 2.791 2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.230 2.525 3.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.760 3.862 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.191 2.405 4.710 1.00 0.00 H new ATOM 471 N ILE A 34 5.197 6.124 3.001 1.00 0.00 N ATOM 472 CA ILE A 34 4.871 7.458 2.513 1.00 0.00 C ATOM 473 C ILE A 34 3.663 8.032 3.246 1.00 0.00 C ATOM 474 O ILE A 34 3.353 9.217 3.122 1.00 0.00 O ATOM 475 CB ILE A 34 4.581 7.448 1.000 1.00 0.00 C ATOM 476 CG1 ILE A 34 3.241 6.767 0.719 1.00 0.00 C ATOM 477 CG2 ILE A 34 5.705 6.749 0.250 1.00 0.00 C ATOM 478 CD1 ILE A 34 2.819 6.837 -0.732 1.00 0.00 C ATOM 0 H ILE A 34 4.866 5.364 2.406 1.00 0.00 H new ATOM 0 HA ILE A 34 5.741 8.085 2.705 1.00 0.00 H new ATOM 0 HB ILE A 34 4.523 8.479 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.304 5.721 1.020 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.471 7.231 1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.486 6.750 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.643 7.275 0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.793 5.721 0.601 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.860 6.334 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.723 7.880 -1.033 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.569 6.348 -1.353 1.00 0.00 H new ATOM 490 N HIS A 35 2.985 7.183 4.013 1.00 0.00 N ATOM 491 CA HIS A 35 1.812 7.606 4.769 1.00 0.00 C ATOM 492 C HIS A 35 2.048 7.450 6.269 1.00 0.00 C ATOM 493 O HIS A 35 1.964 8.418 7.026 1.00 0.00 O ATOM 494 CB HIS A 35 0.587 6.795 4.347 1.00 0.00 C ATOM 495 CG HIS A 35 0.382 6.748 2.864 1.00 0.00 C ATOM 496 ND1 HIS A 35 0.165 7.874 2.098 1.00 0.00 N ATOM 497 CD2 HIS A 35 0.364 5.702 2.005 1.00 0.00 C ATOM 498 CE1 HIS A 35 0.020 7.522 0.833 1.00 0.00 C ATOM 499 NE2 HIS A 35 0.138 6.209 0.750 1.00 0.00 N ATOM 0 H HIS A 35 3.228 6.199 4.127 1.00 0.00 H new ATOM 0 HA HIS A 35 1.632 8.659 4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.688 5.777 4.724 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.300 7.222 4.815 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.123 8.829 2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.502 4.662 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.164 8.193 0.007 1.00 0.00 H new