USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 205 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 85:sc= -0.408 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.211 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.13 K(o=-0.51,f=-3.4) USER MOD Set 1.4: A 32 GLN :FLIP amide:sc= 0.407 F(o=-2.5,f=-0.51) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.168 K(o=-0.51,f=-6.7!) USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= -1.55 (180deg=-5.73!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc=-0.00129 (180deg=-0.41) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 25 SER OG : rot 180:sc= -0.257 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -126:sc= 1.41 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -18:sc= -0.0325 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.459 -8.503 -6.413 1.00 0.00 N ATOM 128 CA LEU A 12 -2.753 -7.768 -7.638 1.00 0.00 C ATOM 129 C LEU A 12 -1.653 -6.755 -7.943 1.00 0.00 C ATOM 130 O LEU A 12 -1.220 -6.619 -9.087 1.00 0.00 O ATOM 131 CB LEU A 12 -4.100 -7.054 -7.517 1.00 0.00 C ATOM 132 CG LEU A 12 -4.698 -6.984 -6.111 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.829 -8.377 -5.517 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.848 -6.097 -5.213 1.00 0.00 C ATOM 0 HA LEU A 12 -2.800 -8.483 -8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.985 -6.037 -7.892 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.815 -7.556 -8.170 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.694 -6.546 -6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.256 -8.307 -4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.480 -8.982 -6.148 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.845 -8.842 -5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.289 -6.059 -4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.839 -6.505 -5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.806 -5.091 -5.630 1.00 0.00 H new ATOM 146 N PHE A 13 -1.204 -6.049 -6.911 1.00 0.00 N ATOM 147 CA PHE A 13 -0.154 -5.049 -7.067 1.00 0.00 C ATOM 148 C PHE A 13 0.885 -5.174 -5.957 1.00 0.00 C ATOM 149 O PHE A 13 0.553 -5.478 -4.811 1.00 0.00 O ATOM 150 CB PHE A 13 -0.755 -3.642 -7.063 1.00 0.00 C ATOM 151 CG PHE A 13 -1.927 -3.493 -6.135 1.00 0.00 C ATOM 152 CD1 PHE A 13 -1.760 -3.604 -4.764 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.195 -3.243 -6.634 1.00 0.00 C ATOM 154 CE1 PHE A 13 -2.836 -3.468 -3.908 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.275 -3.105 -5.783 1.00 0.00 C ATOM 156 CZ PHE A 13 -4.096 -3.219 -4.418 1.00 0.00 C ATOM 0 H PHE A 13 -1.551 -6.151 -5.957 1.00 0.00 H new ATOM 0 HA PHE A 13 0.339 -5.223 -8.023 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.017 -2.927 -6.778 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.069 -3.387 -8.075 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.778 -3.799 -4.360 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.341 -3.155 -7.700 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.692 -3.556 -2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.258 -2.908 -6.185 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.939 -3.114 -3.751 1.00 0.00 H new ATOM 166 N LYS A 14 2.145 -4.937 -6.306 1.00 0.00 N ATOM 167 CA LYS A 14 3.235 -5.022 -5.341 1.00 0.00 C ATOM 168 C LYS A 14 4.209 -3.860 -5.516 1.00 0.00 C ATOM 169 O LYS A 14 4.475 -3.425 -6.637 1.00 0.00 O ATOM 170 CB LYS A 14 3.978 -6.351 -5.494 1.00 0.00 C ATOM 171 CG LYS A 14 4.818 -6.437 -6.757 1.00 0.00 C ATOM 172 CD LYS A 14 5.745 -7.640 -6.730 1.00 0.00 C ATOM 173 CE LYS A 14 6.907 -7.426 -5.771 1.00 0.00 C ATOM 174 NZ LYS A 14 6.542 -7.780 -4.371 1.00 0.00 N ATOM 0 H LYS A 14 2.437 -4.684 -7.250 1.00 0.00 H new ATOM 0 HA LYS A 14 2.806 -4.966 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.623 -6.499 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.253 -7.165 -5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.164 -6.500 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.406 -5.526 -6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.184 -8.526 -6.432 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.129 -7.828 -7.733 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.757 -8.030 -6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.224 -6.384 -5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.535 -6.920 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.597 -8.215 -4.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.238 -8.452 -3.990 1.00 0.00 H new ATOM 188 N CYS A 15 4.737 -3.364 -4.403 1.00 0.00 N ATOM 189 CA CYS A 15 5.682 -2.254 -4.433 1.00 0.00 C ATOM 190 C CYS A 15 7.074 -2.735 -4.833 1.00 0.00 C ATOM 191 O CYS A 15 7.651 -3.607 -4.184 1.00 0.00 O ATOM 192 CB CYS A 15 5.740 -1.569 -3.066 1.00 0.00 C ATOM 193 SG CYS A 15 6.770 -0.067 -3.031 1.00 0.00 S ATOM 0 H CYS A 15 4.527 -3.713 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 15 5.337 -1.536 -5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.727 -1.309 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.124 -2.278 -2.332 1.00 0.00 H new ATOM 0 HG CYS A 15 6.066 0.951 -3.429 1.00 0.00 H new ATOM 198 N ASN A 16 7.607 -2.160 -5.906 1.00 0.00 N ATOM 199 CA ASN A 16 8.931 -2.530 -6.393 1.00 0.00 C ATOM 200 C ASN A 16 10.019 -1.765 -5.645 1.00 0.00 C ATOM 201 O ASN A 16 11.107 -1.539 -6.174 1.00 0.00 O ATOM 202 CB ASN A 16 9.040 -2.257 -7.895 1.00 0.00 C ATOM 203 CG ASN A 16 8.563 -3.428 -8.731 1.00 0.00 C ATOM 204 OD1 ASN A 16 7.429 -3.886 -8.588 1.00 0.00 O ATOM 205 ND2 ASN A 16 9.428 -3.918 -9.611 1.00 0.00 N ATOM 0 H ASN A 16 7.143 -1.436 -6.455 1.00 0.00 H new ATOM 0 HA ASN A 16 9.072 -3.596 -6.213 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.453 -1.373 -8.144 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.077 -2.033 -8.147 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.163 -4.706 -10.203 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.358 -3.507 -9.696 1.00 0.00 H new ATOM 212 N GLU A 17 9.717 -1.370 -4.413 1.00 0.00 N ATOM 213 CA GLU A 17 10.669 -0.630 -3.593 1.00 0.00 C ATOM 214 C GLU A 17 10.927 -1.352 -2.273 1.00 0.00 C ATOM 215 O GLU A 17 12.075 -1.544 -1.871 1.00 0.00 O ATOM 216 CB GLU A 17 10.152 0.784 -3.321 1.00 0.00 C ATOM 217 CG GLU A 17 9.594 1.475 -4.554 1.00 0.00 C ATOM 218 CD GLU A 17 9.705 2.985 -4.476 1.00 0.00 C ATOM 219 OE1 GLU A 17 10.836 3.491 -4.319 1.00 0.00 O ATOM 220 OE2 GLU A 17 8.660 3.662 -4.572 1.00 0.00 O ATOM 0 H GLU A 17 8.821 -1.550 -3.960 1.00 0.00 H new ATOM 0 HA GLU A 17 11.608 -0.566 -4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.375 0.737 -2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.964 1.386 -2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.126 1.120 -5.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.547 1.197 -4.679 1.00 0.00 H new ATOM 227 N CYS A 18 9.850 -1.749 -1.603 1.00 0.00 N ATOM 228 CA CYS A 18 9.957 -2.448 -0.328 1.00 0.00 C ATOM 229 C CYS A 18 9.287 -3.817 -0.401 1.00 0.00 C ATOM 230 O CYS A 18 9.347 -4.601 0.546 1.00 0.00 O ATOM 231 CB CYS A 18 9.323 -1.616 0.788 1.00 0.00 C ATOM 232 SG CYS A 18 7.523 -1.395 0.620 1.00 0.00 S ATOM 0 H CYS A 18 8.893 -1.598 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 18 11.015 -2.592 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.532 -2.093 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.798 -0.635 0.810 1.00 0.00 H new ATOM 0 HG CYS A 18 7.251 -0.937 -0.566 1.00 0.00 H new ATOM 237 N LYS A 19 8.649 -4.098 -1.532 1.00 0.00 N ATOM 238 CA LYS A 19 7.968 -5.372 -1.731 1.00 0.00 C ATOM 239 C LYS A 19 6.848 -5.555 -0.712 1.00 0.00 C ATOM 240 O LYS A 19 6.807 -6.553 0.008 1.00 0.00 O ATOM 241 CB LYS A 19 8.965 -6.528 -1.623 1.00 0.00 C ATOM 242 CG LYS A 19 9.660 -6.856 -2.933 1.00 0.00 C ATOM 243 CD LYS A 19 10.594 -5.737 -3.363 1.00 0.00 C ATOM 244 CE LYS A 19 12.007 -5.959 -2.843 1.00 0.00 C ATOM 245 NZ LYS A 19 12.227 -5.289 -1.532 1.00 0.00 N ATOM 0 H LYS A 19 8.589 -3.460 -2.326 1.00 0.00 H new ATOM 0 HA LYS A 19 7.530 -5.370 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.717 -6.279 -0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.442 -7.416 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.225 -7.782 -2.824 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.914 -7.027 -3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.611 -5.674 -4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.215 -4.784 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.192 -7.028 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.725 -5.580 -3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.246 -5.151 -1.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.749 -4.365 -1.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.840 -5.881 -0.770 1.00 0.00 H new ATOM 259 N LYS A 20 5.940 -4.587 -0.657 1.00 0.00 N ATOM 260 CA LYS A 20 4.817 -4.642 0.271 1.00 0.00 C ATOM 261 C LYS A 20 3.489 -4.600 -0.478 1.00 0.00 C ATOM 262 O LYS A 20 3.403 -4.059 -1.581 1.00 0.00 O ATOM 263 CB LYS A 20 4.891 -3.480 1.264 1.00 0.00 C ATOM 264 CG LYS A 20 3.875 -3.575 2.389 1.00 0.00 C ATOM 265 CD LYS A 20 4.436 -4.326 3.585 1.00 0.00 C ATOM 266 CE LYS A 20 5.319 -3.431 4.441 1.00 0.00 C ATOM 267 NZ LYS A 20 4.517 -2.533 5.316 1.00 0.00 N ATOM 0 H LYS A 20 5.960 -3.754 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 20 4.876 -5.583 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.893 -3.443 1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.739 -2.544 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.575 -2.573 2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.978 -4.080 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.616 -4.715 4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.012 -5.184 3.239 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.973 -4.048 5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.961 -2.831 3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.156 -1.940 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.911 -1.926 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.923 -3.105 5.949 1.00 0.00 H new ATOM 281 N THR A 21 2.454 -5.173 0.128 1.00 0.00 N ATOM 282 CA THR A 21 1.130 -5.200 -0.481 1.00 0.00 C ATOM 283 C THR A 21 0.047 -4.876 0.541 1.00 0.00 C ATOM 284 O THR A 21 0.304 -4.851 1.745 1.00 0.00 O ATOM 285 CB THR A 21 0.830 -6.573 -1.112 1.00 0.00 C ATOM 286 OG1 THR A 21 0.950 -7.603 -0.125 1.00 0.00 O ATOM 287 CG2 THR A 21 1.780 -6.857 -2.267 1.00 0.00 C ATOM 0 H THR A 21 2.507 -5.625 1.041 1.00 0.00 H new ATOM 0 HA THR A 21 1.127 -4.440 -1.262 1.00 0.00 H new ATOM 0 HB THR A 21 -0.190 -6.556 -1.496 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.756 -8.472 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.549 -7.832 -2.697 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.665 -6.087 -3.030 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.807 -6.856 -1.902 1.00 0.00 H new ATOM 295 N PHE A 22 -1.165 -4.630 0.055 1.00 0.00 N ATOM 296 CA PHE A 22 -2.288 -4.307 0.928 1.00 0.00 C ATOM 297 C PHE A 22 -3.599 -4.816 0.337 1.00 0.00 C ATOM 298 O PHE A 22 -3.731 -4.965 -0.878 1.00 0.00 O ATOM 299 CB PHE A 22 -2.369 -2.796 1.152 1.00 0.00 C ATOM 300 CG PHE A 22 -1.039 -2.160 1.437 1.00 0.00 C ATOM 301 CD1 PHE A 22 -0.131 -1.932 0.415 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.695 -1.790 2.728 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.094 -1.346 0.674 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.528 -1.204 2.993 1.00 0.00 C ATOM 305 CZ PHE A 22 1.424 -0.983 1.965 1.00 0.00 C ATOM 0 H PHE A 22 -1.395 -4.648 -0.939 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.125 -4.801 1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.804 -2.329 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.044 -2.596 1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.384 -2.216 -0.596 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.391 -1.962 3.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.792 -1.172 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.783 -0.919 4.003 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.381 -0.527 2.171 1.00 0.00 H new ATOM 315 N THR A 23 -4.569 -5.083 1.207 1.00 0.00 N ATOM 316 CA THR A 23 -5.870 -5.577 0.773 1.00 0.00 C ATOM 317 C THR A 23 -6.445 -4.708 -0.339 1.00 0.00 C ATOM 318 O THR A 23 -7.097 -5.208 -1.255 1.00 0.00 O ATOM 319 CB THR A 23 -6.871 -5.624 1.943 1.00 0.00 C ATOM 320 OG1 THR A 23 -6.354 -6.443 2.998 1.00 0.00 O ATOM 321 CG2 THR A 23 -8.215 -6.170 1.483 1.00 0.00 C ATOM 0 H THR A 23 -4.478 -4.965 2.216 1.00 0.00 H new ATOM 0 HA THR A 23 -5.715 -6.588 0.396 1.00 0.00 H new ATOM 0 HB THR A 23 -7.015 -4.608 2.310 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.996 -6.466 3.738 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.906 -6.194 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.620 -5.528 0.700 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.083 -7.179 1.093 1.00 0.00 H new ATOM 329 N GLN A 24 -6.200 -3.404 -0.252 1.00 0.00 N ATOM 330 CA GLN A 24 -6.695 -2.466 -1.252 1.00 0.00 C ATOM 331 C GLN A 24 -5.541 -1.743 -1.939 1.00 0.00 C ATOM 332 O GLN A 24 -4.391 -1.842 -1.511 1.00 0.00 O ATOM 333 CB GLN A 24 -7.637 -1.449 -0.606 1.00 0.00 C ATOM 334 CG GLN A 24 -8.923 -2.062 -0.076 1.00 0.00 C ATOM 335 CD GLN A 24 -9.925 -2.358 -1.174 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.636 -2.180 -2.358 1.00 0.00 O ATOM 337 NE2 GLN A 24 -11.111 -2.814 -0.788 1.00 0.00 N ATOM 0 H GLN A 24 -5.662 -2.974 0.500 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.244 -3.032 -2.004 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.116 -0.953 0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.885 -0.680 -1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.689 -2.985 0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.373 -1.383 0.648 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.308 -2.947 0.204 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.825 -3.032 -1.483 1.00 0.00 H new ATOM 346 N SER A 25 -5.855 -1.016 -3.006 1.00 0.00 N ATOM 347 CA SER A 25 -4.843 -0.280 -3.754 1.00 0.00 C ATOM 348 C SER A 25 -4.505 1.036 -3.060 1.00 0.00 C ATOM 349 O SER A 25 -3.334 1.375 -2.885 1.00 0.00 O ATOM 350 CB SER A 25 -5.330 -0.007 -5.179 1.00 0.00 C ATOM 351 OG SER A 25 -6.303 1.023 -5.197 1.00 0.00 O ATOM 0 H SER A 25 -6.802 -0.921 -3.372 1.00 0.00 H new ATOM 0 HA SER A 25 -3.941 -0.891 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.485 0.275 -5.807 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.752 -0.918 -5.603 1.00 0.00 H new ATOM 0 HG SER A 25 -6.597 1.180 -6.119 1.00 0.00 H new ATOM 357 N SER A 26 -5.538 1.774 -2.667 1.00 0.00 N ATOM 358 CA SER A 26 -5.352 3.055 -1.996 1.00 0.00 C ATOM 359 C SER A 26 -4.186 2.988 -1.013 1.00 0.00 C ATOM 360 O SER A 26 -3.385 3.918 -0.920 1.00 0.00 O ATOM 361 CB SER A 26 -6.631 3.460 -1.261 1.00 0.00 C ATOM 362 OG SER A 26 -6.634 4.847 -0.970 1.00 0.00 O ATOM 0 H SER A 26 -6.513 1.507 -2.802 1.00 0.00 H new ATOM 0 HA SER A 26 -5.124 3.805 -2.753 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.499 3.211 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.718 2.891 -0.336 1.00 0.00 H new ATOM 0 HG SER A 26 -7.462 5.081 -0.502 1.00 0.00 H new ATOM 368 N SER A 27 -4.099 1.881 -0.283 1.00 0.00 N ATOM 369 CA SER A 27 -3.034 1.694 0.696 1.00 0.00 C ATOM 370 C SER A 27 -1.667 1.695 0.019 1.00 0.00 C ATOM 371 O SER A 27 -0.702 2.253 0.543 1.00 0.00 O ATOM 372 CB SER A 27 -3.238 0.382 1.457 1.00 0.00 C ATOM 373 OG SER A 27 -2.714 0.468 2.771 1.00 0.00 O ATOM 0 H SER A 27 -4.752 1.101 -0.351 1.00 0.00 H new ATOM 0 HA SER A 27 -3.071 2.525 1.401 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.301 0.145 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.751 -0.433 0.921 1.00 0.00 H new ATOM 0 HG SER A 27 -2.091 -0.273 2.924 1.00 0.00 H new ATOM 379 N LEU A 28 -1.592 1.067 -1.149 1.00 0.00 N ATOM 380 CA LEU A 28 -0.343 0.995 -1.900 1.00 0.00 C ATOM 381 C LEU A 28 0.052 2.368 -2.433 1.00 0.00 C ATOM 382 O LEU A 28 1.190 2.807 -2.266 1.00 0.00 O ATOM 383 CB LEU A 28 -0.479 0.006 -3.059 1.00 0.00 C ATOM 384 CG LEU A 28 0.566 0.124 -4.169 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.967 -0.054 -3.604 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.298 -0.896 -5.266 1.00 0.00 C ATOM 0 H LEU A 28 -2.381 0.600 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 28 0.439 0.649 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.437 -1.005 -2.654 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.467 0.131 -3.503 1.00 0.00 H new ATOM 0 HG LEU A 28 0.495 1.121 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.697 0.033 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.158 0.715 -2.856 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.051 -1.038 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.052 -0.797 -6.047 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.340 -1.901 -4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.690 -0.722 -5.691 1.00 0.00 H new ATOM 398 N THR A 29 -0.897 3.045 -3.073 1.00 0.00 N ATOM 399 CA THR A 29 -0.649 4.369 -3.629 1.00 0.00 C ATOM 400 C THR A 29 -0.145 5.330 -2.557 1.00 0.00 C ATOM 401 O THR A 29 0.999 5.782 -2.603 1.00 0.00 O ATOM 402 CB THR A 29 -1.920 4.956 -4.272 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.363 4.110 -5.339 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.660 6.357 -4.803 1.00 0.00 C ATOM 0 H THR A 29 -1.845 2.697 -3.219 1.00 0.00 H new ATOM 0 HA THR A 29 0.116 4.251 -4.396 1.00 0.00 H new ATOM 0 HB THR A 29 -2.695 5.013 -3.508 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.172 4.488 -5.742 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.572 6.751 -5.252 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.350 7.005 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.871 6.321 -5.555 1.00 0.00 H new ATOM 412 N VAL A 30 -1.007 5.637 -1.593 1.00 0.00 N ATOM 413 CA VAL A 30 -0.648 6.543 -0.508 1.00 0.00 C ATOM 414 C VAL A 30 0.685 6.150 0.118 1.00 0.00 C ATOM 415 O VAL A 30 1.422 7.000 0.619 1.00 0.00 O ATOM 416 CB VAL A 30 -1.731 6.564 0.587 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.866 5.193 1.231 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.413 7.624 1.630 1.00 0.00 C ATOM 0 H VAL A 30 -1.958 5.272 -1.541 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.562 7.539 -0.943 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.685 6.817 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.636 5.227 2.002 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.144 4.461 0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.915 4.907 1.680 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.188 7.625 2.396 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.449 7.405 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.373 8.603 1.153 1.00 0.00 H new ATOM 428 N HIS A 31 0.989 4.856 0.086 1.00 0.00 N ATOM 429 CA HIS A 31 2.235 4.350 0.650 1.00 0.00 C ATOM 430 C HIS A 31 3.412 4.655 -0.271 1.00 0.00 C ATOM 431 O HIS A 31 4.537 4.850 0.188 1.00 0.00 O ATOM 432 CB HIS A 31 2.136 2.843 0.889 1.00 0.00 C ATOM 433 CG HIS A 31 3.448 2.130 0.771 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.439 2.216 1.726 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.929 1.315 -0.196 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.474 1.486 1.351 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.189 0.927 0.188 1.00 0.00 N ATOM 0 H HIS A 31 0.390 4.140 -0.324 1.00 0.00 H new ATOM 0 HA HIS A 31 2.404 4.851 1.603 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.725 2.667 1.883 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.434 2.415 0.173 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.382 2.759 2.588 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.417 1.024 -1.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.396 1.366 1.901 1.00 0.00 H new ATOM 445 N GLN A 32 3.144 4.693 -1.573 1.00 0.00 N ATOM 446 CA GLN A 32 4.182 4.972 -2.558 1.00 0.00 C ATOM 447 C GLN A 32 4.753 6.373 -2.364 1.00 0.00 C ATOM 448 O GLN A 32 5.930 6.617 -2.632 1.00 0.00 O ATOM 449 CB GLN A 32 3.623 4.828 -3.974 1.00 0.00 C ATOM 450 CG GLN A 32 4.652 4.362 -4.991 1.00 0.00 C ATOM 451 CD GLN A 32 4.672 2.855 -5.152 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.530 2.138 -4.044 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 4.813 2.340 -6.262 1.00 0.00 N flip ATOM 0 H GLN A 32 2.218 4.534 -1.969 1.00 0.00 H new ATOM 0 HA GLN A 32 4.985 4.249 -2.417 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.794 4.120 -3.958 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.217 5.787 -4.294 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.439 4.824 -5.955 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.641 4.704 -4.685 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.919 2.929 -7.088 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.824 1.324 -6.355 1.00 0.00 H new ATOM 462 N ARG A 33 3.912 7.290 -1.898 1.00 0.00 N ATOM 463 CA ARG A 33 4.334 8.667 -1.670 1.00 0.00 C ATOM 464 C ARG A 33 5.547 8.719 -0.746 1.00 0.00 C ATOM 465 O ARG A 33 6.348 9.653 -0.809 1.00 0.00 O ATOM 466 CB ARG A 33 3.186 9.481 -1.068 1.00 0.00 C ATOM 467 CG ARG A 33 1.964 9.568 -1.968 1.00 0.00 C ATOM 468 CD ARG A 33 0.703 9.855 -1.169 1.00 0.00 C ATOM 469 NE ARG A 33 -0.489 9.869 -2.013 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.891 10.932 -2.699 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.201 12.062 -2.642 1.00 0.00 N ATOM 472 NH2 ARG A 33 -1.987 10.866 -3.445 1.00 0.00 N ATOM 0 H ARG A 33 2.935 7.105 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 33 4.613 9.099 -2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.895 9.035 -0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.540 10.489 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.112 10.353 -2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.845 8.632 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.587 9.100 -0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.803 10.817 -0.667 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.043 9.015 -2.079 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.642 12.117 -2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.513 12.877 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.521 9.998 -3.491 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.295 11.683 -3.972 1.00 0.00 H new ATOM 486 N ILE A 34 5.676 7.711 0.110 1.00 0.00 N ATOM 487 CA ILE A 34 6.791 7.642 1.046 1.00 0.00 C ATOM 488 C ILE A 34 8.119 7.507 0.309 1.00 0.00 C ATOM 489 O ILE A 34 9.074 8.233 0.589 1.00 0.00 O ATOM 490 CB ILE A 34 6.635 6.461 2.021 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.631 6.808 3.122 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.982 6.090 2.623 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.197 6.502 2.751 1.00 0.00 C ATOM 0 H ILE A 34 5.022 6.931 0.175 1.00 0.00 H new ATOM 0 HA ILE A 34 6.786 8.573 1.613 1.00 0.00 H new ATOM 0 HB ILE A 34 6.256 5.601 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.890 6.256 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.718 7.868 3.361 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.855 5.253 3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.670 5.805 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.387 6.946 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.541 6.773 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.920 7.075 1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.095 5.437 2.541 1.00 0.00 H new ATOM 505 N HIS A 35 8.173 6.573 -0.636 1.00 0.00 N ATOM 506 CA HIS A 35 9.384 6.344 -1.416 1.00 0.00 C ATOM 507 C HIS A 35 9.662 7.521 -2.347 1.00 0.00 C ATOM 508 O HIS A 35 10.815 7.892 -2.569 1.00 0.00 O ATOM 509 CB HIS A 35 9.256 5.055 -2.229 1.00 0.00 C ATOM 510 CG HIS A 35 8.839 3.871 -1.412 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.590 3.375 -0.368 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.740 3.085 -1.490 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.972 2.334 0.160 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.846 2.137 -0.503 1.00 0.00 N ATOM 0 H HIS A 35 7.393 5.963 -0.880 1.00 0.00 H new ATOM 0 HA HIS A 35 10.220 6.247 -0.723 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.530 5.209 -3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.212 4.839 -2.705 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.930 3.185 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.327 1.744 0.992 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.166 1.401 -0.312 1.00 0.00 H new ATOM 522 N THR A 36 8.597 8.104 -2.889 1.00 0.00 N ATOM 523 CA THR A 36 8.726 9.237 -3.797 1.00 0.00 C ATOM 524 C THR A 36 9.262 10.465 -3.071 1.00 0.00 C ATOM 525 O THR A 36 10.001 11.264 -3.644 1.00 0.00 O ATOM 526 CB THR A 36 7.377 9.589 -4.451 1.00 0.00 C ATOM 527 OG1 THR A 36 6.458 10.056 -3.457 1.00 0.00 O ATOM 528 CG2 THR A 36 6.790 8.381 -5.165 1.00 0.00 C ATOM 0 H THR A 36 7.636 7.810 -2.715 1.00 0.00 H new ATOM 0 HA THR A 36 9.431 8.941 -4.574 1.00 0.00 H new ATOM 0 HB THR A 36 7.548 10.376 -5.185 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.774 9.790 -2.568 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.837 8.654 -5.619 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.479 8.046 -5.941 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.632 7.576 -4.448 1.00 0.00 H new