USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 226 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 191 ASN : amide:sc= 0.553 K(o=0.56,f=1.1) USER MOD Set 1.2: A 198 THR OG1 : rot -169:sc= 0.00738 USER MOD Single : A 179 MET CE :methyl -152:sc= -0.0993 (180deg=-0.681) USER MOD Single : A 181 LYS NZ :NH3+ -107:sc= -0.759 (180deg=-2.91!) USER MOD Single : A 182 THR OG1 : rot -52:sc= -1.58! USER MOD Single : A 183 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -0.0487 K(o=-0.049,f=-1.8) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.268 K(o=-0.27,f=-7.6!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 77:sc= 0.0639 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.0129 K(o=-0.013,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 11.584 1.836 -2.319 1.00 15.00 N ATOM 44 CA LEU A 173 10.278 1.250 -2.582 1.00 15.00 C ATOM 45 C LEU A 173 10.416 -0.268 -2.726 1.00 15.00 C ATOM 46 O LEU A 173 11.024 -0.758 -3.680 1.00 15.00 O ATOM 47 CB LEU A 173 9.698 1.878 -3.866 1.00 15.00 C ATOM 48 CG LEU A 173 8.177 1.759 -4.080 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.772 0.337 -4.431 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.420 2.241 -2.849 1.00 15.00 C ATOM 0 HA LEU A 173 9.599 1.452 -1.754 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.959 2.936 -3.873 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.197 1.421 -4.721 1.00 15.00 H new ATOM 0 HG LEU A 173 7.913 2.397 -4.923 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.692 0.291 -4.575 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.274 0.032 -5.349 1.00 15.00 H new ATOM 0 HD13 LEU A 173 8.059 -0.334 -3.621 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.348 2.148 -3.022 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.703 1.635 -1.988 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.667 3.285 -2.655 1.00 15.00 H new ATOM 62 N PRO A 174 9.913 -1.027 -1.729 1.00 15.00 N ATOM 63 CA PRO A 174 9.915 -2.495 -1.761 1.00 15.00 C ATOM 64 C PRO A 174 9.098 -3.049 -2.928 1.00 15.00 C ATOM 65 O PRO A 174 8.010 -2.557 -3.226 1.00 15.00 O ATOM 66 CB PRO A 174 9.282 -2.882 -0.415 1.00 15.00 C ATOM 67 CG PRO A 174 9.442 -1.684 0.447 1.00 15.00 C ATOM 68 CD PRO A 174 9.325 -0.514 -0.478 1.00 15.00 C ATOM 0 HA PRO A 174 10.916 -2.902 -1.903 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.231 -3.144 -0.535 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.779 -3.749 0.019 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.676 -1.651 1.221 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.407 -1.690 0.954 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.288 -0.208 -0.614 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.867 0.354 -0.103 1.00 15.00 H new ATOM 76 N ALA A 175 9.600 -4.109 -3.551 1.00 15.00 N ATOM 77 CA ALA A 175 9.023 -4.611 -4.795 1.00 15.00 C ATOM 78 C ALA A 175 7.930 -5.649 -4.548 1.00 15.00 C ATOM 79 O ALA A 175 7.331 -6.170 -5.489 1.00 15.00 O ATOM 80 CB ALA A 175 10.117 -5.200 -5.674 1.00 15.00 C ATOM 0 H ALA A 175 10.405 -4.638 -3.216 1.00 15.00 H new ATOM 0 HA ALA A 175 8.558 -3.767 -5.304 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.679 -5.572 -6.600 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.853 -4.429 -5.905 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.604 -6.021 -5.148 1.00 15.00 H new ATOM 86 N GLY A 176 7.673 -5.955 -3.286 1.00 15.00 N ATOM 87 CA GLY A 176 6.584 -6.854 -2.952 1.00 15.00 C ATOM 88 C GLY A 176 5.331 -6.094 -2.570 1.00 15.00 C ATOM 89 O GLY A 176 4.325 -6.688 -2.165 1.00 15.00 O ATOM 0 H GLY A 176 8.197 -5.599 -2.487 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.372 -7.502 -3.803 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.884 -7.500 -2.127 1.00 15.00 H new ATOM 93 N TRP A 177 5.389 -4.777 -2.722 1.00 15.00 N ATOM 94 CA TRP A 177 4.346 -3.895 -2.222 1.00 15.00 C ATOM 95 C TRP A 177 3.625 -3.185 -3.369 1.00 15.00 C ATOM 96 O TRP A 177 4.250 -2.670 -4.295 1.00 15.00 O ATOM 97 CB TRP A 177 4.954 -2.872 -1.250 1.00 15.00 C ATOM 98 CG TRP A 177 5.599 -3.502 -0.043 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.598 -4.428 -0.041 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.301 -3.242 1.332 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.933 -4.767 1.243 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.152 -4.053 2.106 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.400 -2.405 1.984 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.125 -4.050 3.496 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.369 -2.403 3.364 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.229 -3.220 4.106 1.00 15.00 C ATOM 0 H TRP A 177 6.155 -4.294 -3.192 1.00 15.00 H new ATOM 0 HA TRP A 177 3.608 -4.497 -1.692 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.697 -2.276 -1.780 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.173 -2.188 -0.919 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.061 -4.837 -0.927 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.649 -5.442 1.511 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.736 -1.767 1.419 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.787 -4.680 4.071 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.670 -1.761 3.879 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.183 -3.193 5.185 1.00 15.00 H new ATOM 117 N GLU A 178 2.301 -3.173 -3.284 1.00 15.00 N ATOM 118 CA GLU A 178 1.446 -2.528 -4.273 1.00 15.00 C ATOM 119 C GLU A 178 1.144 -1.098 -3.840 1.00 15.00 C ATOM 120 O GLU A 178 0.775 -0.866 -2.685 1.00 15.00 O ATOM 121 CB GLU A 178 0.135 -3.314 -4.401 1.00 15.00 C ATOM 122 CG GLU A 178 -0.819 -2.786 -5.462 1.00 15.00 C ATOM 123 CD GLU A 178 -0.307 -3.004 -6.869 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.092 -4.172 -7.248 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -0.114 -2.011 -7.599 1.00 15.00 O ATOM 0 H GLU A 178 1.786 -3.614 -2.522 1.00 15.00 H new ATOM 0 HA GLU A 178 1.957 -2.510 -5.236 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.371 -4.354 -4.628 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.374 -3.306 -3.437 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.786 -3.277 -5.352 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.982 -1.720 -5.300 1.00 15.00 H new ATOM 132 N MET A 179 1.259 -0.151 -4.760 1.00 15.00 N ATOM 133 CA MET A 179 0.976 1.242 -4.443 1.00 15.00 C ATOM 134 C MET A 179 -0.489 1.550 -4.692 1.00 15.00 C ATOM 135 O MET A 179 -0.937 1.586 -5.839 1.00 15.00 O ATOM 136 CB MET A 179 1.814 2.203 -5.291 1.00 15.00 C ATOM 137 CG MET A 179 3.314 2.062 -5.128 1.00 15.00 C ATOM 138 SD MET A 179 3.901 2.558 -3.501 1.00 15.00 S ATOM 139 CE MET A 179 3.677 4.333 -3.593 1.00 15.00 C ATOM 0 H MET A 179 1.544 -0.319 -5.725 1.00 15.00 H new ATOM 0 HA MET A 179 1.227 1.384 -3.392 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.562 2.051 -6.341 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.531 3.225 -5.040 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.596 1.025 -5.308 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.813 2.665 -5.886 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.401 4.825 -2.944 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.826 4.666 -4.620 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.668 4.590 -3.271 1.00 15.00 H new ATOM 149 N ALA A 180 -1.240 1.744 -3.624 1.00 15.00 N ATOM 150 CA ALA A 180 -2.607 2.204 -3.748 1.00 15.00 C ATOM 151 C ALA A 180 -2.710 3.634 -3.245 1.00 15.00 C ATOM 152 O ALA A 180 -2.915 3.881 -2.053 1.00 15.00 O ATOM 153 CB ALA A 180 -3.560 1.286 -3.001 1.00 15.00 C ATOM 0 H ALA A 180 -0.927 1.591 -2.666 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.895 2.182 -4.799 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.580 1.654 -3.110 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.492 0.279 -3.412 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.293 1.266 -1.944 1.00 15.00 H new ATOM 159 N LYS A 181 -2.512 4.573 -4.155 1.00 15.00 N ATOM 160 CA LYS A 181 -2.553 5.983 -3.823 1.00 15.00 C ATOM 161 C LYS A 181 -3.861 6.589 -4.320 1.00 15.00 C ATOM 162 O LYS A 181 -4.061 6.748 -5.528 1.00 15.00 O ATOM 163 CB LYS A 181 -1.358 6.717 -4.452 1.00 15.00 C ATOM 164 CG LYS A 181 0.002 6.105 -4.122 1.00 15.00 C ATOM 165 CD LYS A 181 1.159 6.962 -4.630 1.00 15.00 C ATOM 166 CE LYS A 181 1.239 6.997 -6.155 1.00 15.00 C ATOM 167 NZ LYS A 181 0.270 7.952 -6.757 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.320 4.379 -5.138 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.495 6.093 -2.740 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.484 6.730 -5.535 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.367 7.754 -4.117 1.00 15.00 H new ATOM 0 HG2 LYS A 181 0.090 5.981 -3.043 1.00 15.00 H new ATOM 0 HG3 LYS A 181 0.068 5.111 -4.563 1.00 15.00 H new ATOM 0 HD2 LYS A 181 1.047 7.978 -4.252 1.00 15.00 H new ATOM 0 HD3 LYS A 181 2.096 6.575 -4.230 1.00 15.00 H new ATOM 0 HE2 LYS A 181 2.250 7.273 -6.456 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.051 5.998 -6.548 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.504 7.423 -7.208 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.119 8.567 -6.014 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.754 8.534 -7.470 1.00 15.00 H new ATOM 181 N THR A 182 -4.766 6.894 -3.400 1.00 15.00 N ATOM 182 CA THR A 182 -6.044 7.470 -3.778 1.00 15.00 C ATOM 183 C THR A 182 -5.988 8.992 -3.683 1.00 15.00 C ATOM 184 O THR A 182 -5.473 9.545 -2.702 1.00 15.00 O ATOM 185 CB THR A 182 -7.201 6.939 -2.907 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.003 7.310 -1.542 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.305 5.426 -3.011 1.00 15.00 C ATOM 0 H THR A 182 -4.639 6.753 -2.398 1.00 15.00 H new ATOM 0 HA THR A 182 -6.238 7.172 -4.808 1.00 15.00 H new ATOM 0 HB THR A 182 -8.128 7.381 -3.272 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.104 7.043 -1.258 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.128 5.074 -2.388 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.488 5.144 -4.048 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.374 4.973 -2.671 1.00 15.00 H new ATOM 195 N SER A 183 -6.544 9.657 -4.692 1.00 15.00 N ATOM 196 CA SER A 183 -6.456 11.101 -4.824 1.00 15.00 C ATOM 197 C SER A 183 -7.150 11.838 -3.679 1.00 15.00 C ATOM 198 O SER A 183 -6.940 13.039 -3.483 1.00 15.00 O ATOM 199 CB SER A 183 -7.055 11.508 -6.168 1.00 15.00 C ATOM 200 OG SER A 183 -8.257 10.800 -6.414 1.00 15.00 O ATOM 0 H SER A 183 -7.069 9.205 -5.441 1.00 15.00 H new ATOM 0 HA SER A 183 -5.405 11.385 -4.777 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.250 12.580 -6.175 1.00 15.00 H new ATOM 0 HB3 SER A 183 -6.340 11.309 -6.966 1.00 15.00 H new ATOM 0 HG SER A 183 -8.627 11.075 -7.279 1.00 15.00 H new ATOM 206 N SER A 184 -7.976 11.120 -2.926 1.00 15.00 N ATOM 207 CA SER A 184 -8.654 11.690 -1.773 1.00 15.00 C ATOM 208 C SER A 184 -7.670 11.922 -0.624 1.00 15.00 C ATOM 209 O SER A 184 -7.972 12.633 0.337 1.00 15.00 O ATOM 210 CB SER A 184 -9.790 10.767 -1.331 1.00 15.00 C ATOM 211 OG SER A 184 -10.628 10.443 -2.431 1.00 15.00 O ATOM 0 H SER A 184 -8.191 10.138 -3.097 1.00 15.00 H new ATOM 0 HA SER A 184 -9.073 12.656 -2.055 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.378 9.855 -0.900 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.377 11.251 -0.550 1.00 15.00 H new ATOM 0 HG SER A 184 -11.348 9.850 -2.130 1.00 15.00 H new ATOM 217 N GLY A 185 -6.492 11.311 -0.728 1.00 15.00 N ATOM 218 CA GLY A 185 -5.471 11.492 0.285 1.00 15.00 C ATOM 219 C GLY A 185 -5.188 10.237 1.091 1.00 15.00 C ATOM 220 O GLY A 185 -4.581 10.311 2.164 1.00 15.00 O ATOM 0 H GLY A 185 -6.228 10.694 -1.496 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.549 11.822 -0.194 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.780 12.288 0.963 1.00 15.00 H new ATOM 224 N GLN A 186 -5.597 9.077 0.584 1.00 15.00 N ATOM 225 CA GLN A 186 -5.368 7.828 1.305 1.00 15.00 C ATOM 226 C GLN A 186 -4.286 7.012 0.618 1.00 15.00 C ATOM 227 O GLN A 186 -4.387 6.692 -0.565 1.00 15.00 O ATOM 228 CB GLN A 186 -6.644 6.985 1.428 1.00 15.00 C ATOM 229 CG GLN A 186 -7.720 7.592 2.313 1.00 15.00 C ATOM 230 CD GLN A 186 -8.683 8.475 1.547 1.00 15.00 C ATOM 231 OE1 GLN A 186 -8.474 9.678 1.419 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.747 7.879 1.027 1.00 15.00 N ATOM 0 H GLN A 186 -6.081 8.975 -0.308 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.047 8.097 2.311 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.057 6.828 0.432 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.379 6.004 1.822 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.277 6.792 2.800 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.247 8.177 3.102 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.884 6.877 1.156 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.428 8.423 0.498 1.00 15.00 H new ATOM 241 N ARG A 187 -3.259 6.672 1.371 1.00 15.00 N ATOM 242 CA ARG A 187 -2.161 5.887 0.843 1.00 15.00 C ATOM 243 C ARG A 187 -1.985 4.603 1.665 1.00 15.00 C ATOM 244 O ARG A 187 -1.713 4.662 2.866 1.00 15.00 O ATOM 245 CB ARG A 187 -0.874 6.720 0.842 1.00 15.00 C ATOM 246 CG ARG A 187 -0.501 7.288 2.203 1.00 15.00 C ATOM 247 CD ARG A 187 0.682 8.238 2.114 1.00 15.00 C ATOM 248 NE ARG A 187 1.823 7.630 1.436 1.00 15.00 N ATOM 249 CZ ARG A 187 2.835 7.034 2.060 1.00 15.00 C ATOM 250 NH1 ARG A 187 2.837 6.915 3.383 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.846 6.547 1.355 1.00 15.00 N ATOM 0 H ARG A 187 -3.162 6.928 2.354 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.386 5.603 -0.185 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.053 6.100 0.481 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.987 7.542 0.135 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.358 7.813 2.625 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.261 6.472 2.884 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.383 9.141 1.581 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.978 8.544 3.118 1.00 15.00 H new ATOM 0 HE ARG A 187 1.846 7.665 0.417 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.058 7.282 3.929 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.618 6.456 3.853 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.846 6.630 0.338 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.624 6.089 1.829 1.00 15.00 H new ATOM 265 N TYR A 188 -2.180 3.447 1.033 1.00 15.00 N ATOM 266 CA TYR A 188 -2.009 2.172 1.709 1.00 15.00 C ATOM 267 C TYR A 188 -1.365 1.175 0.759 1.00 15.00 C ATOM 268 O TYR A 188 -1.678 1.149 -0.432 1.00 15.00 O ATOM 269 CB TYR A 188 -3.353 1.640 2.232 1.00 15.00 C ATOM 270 CG TYR A 188 -4.437 1.498 1.183 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.296 2.553 0.897 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.616 0.305 0.495 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.296 2.423 -0.049 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.613 0.167 -0.449 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.450 1.228 -0.718 1.00 15.00 C ATOM 276 OH TYR A 188 -7.450 1.086 -1.649 1.00 15.00 O ATOM 0 H TYR A 188 -2.456 3.372 0.054 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.356 2.315 2.570 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.186 0.667 2.695 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.711 2.308 3.015 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.180 3.489 1.422 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.963 -0.530 0.703 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.953 3.253 -0.262 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.737 -0.768 -0.975 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.418 0.183 -2.028 1.00 15.00 H new ATOM 286 N PHE A 189 -0.470 0.356 1.280 1.00 15.00 N ATOM 287 CA PHE A 189 0.296 -0.548 0.441 1.00 15.00 C ATOM 288 C PHE A 189 -0.107 -2.000 0.673 1.00 15.00 C ATOM 289 O PHE A 189 -0.312 -2.427 1.811 1.00 15.00 O ATOM 290 CB PHE A 189 1.796 -0.375 0.707 1.00 15.00 C ATOM 291 CG PHE A 189 2.300 1.023 0.473 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.767 1.800 -0.539 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.302 1.563 1.268 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.219 3.083 -0.760 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.759 2.849 1.051 1.00 15.00 C ATOM 296 CZ PHE A 189 3.217 3.609 0.035 1.00 15.00 C ATOM 0 H PHE A 189 -0.256 0.298 2.276 1.00 15.00 H new ATOM 0 HA PHE A 189 0.082 -0.299 -0.598 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.007 -0.659 1.738 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.350 -1.062 0.067 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.985 1.396 -1.165 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.729 0.972 2.065 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.792 3.677 -1.555 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.539 3.258 1.676 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.573 4.614 -0.138 1.00 15.00 H new ATOM 306 N LEU A 190 -0.216 -2.753 -0.413 1.00 15.00 N ATOM 307 CA LEU A 190 -0.476 -4.184 -0.330 1.00 15.00 C ATOM 308 C LEU A 190 0.822 -4.974 -0.259 1.00 15.00 C ATOM 309 O LEU A 190 1.738 -4.716 -1.027 1.00 15.00 O ATOM 310 CB LEU A 190 -1.235 -4.692 -1.555 1.00 15.00 C ATOM 311 CG LEU A 190 -2.757 -4.679 -1.483 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.312 -5.628 -2.534 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.237 -5.084 -0.100 1.00 15.00 C ATOM 0 H LEU A 190 -0.128 -2.396 -1.364 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.070 -4.329 0.572 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.932 -4.093 -2.413 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.914 -5.715 -1.751 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.115 -3.668 -1.677 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.401 -5.624 -2.489 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.989 -5.304 -3.523 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.944 -6.636 -2.344 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.327 -5.067 -0.074 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.884 -6.090 0.128 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.845 -4.386 0.640 1.00 15.00 H new ATOM 325 N ASN A 191 0.891 -5.966 0.609 1.00 15.00 N ATOM 326 CA ASN A 191 1.947 -6.948 0.503 1.00 15.00 C ATOM 327 C ASN A 191 1.443 -8.067 -0.383 1.00 15.00 C ATOM 328 O ASN A 191 0.589 -8.844 0.035 1.00 15.00 O ATOM 329 CB ASN A 191 2.333 -7.523 1.869 1.00 15.00 C ATOM 330 CG ASN A 191 3.004 -6.516 2.776 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.226 -6.415 2.803 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.208 -5.774 3.530 1.00 15.00 N ATOM 0 H ASN A 191 0.240 -6.110 1.381 1.00 15.00 H new ATOM 0 HA ASN A 191 2.835 -6.471 0.087 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.438 -7.904 2.361 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.002 -8.371 1.722 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.606 -5.084 4.167 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.196 -5.893 3.474 1.00 15.00 H new ATOM 339 N HIS A 192 1.929 -8.128 -1.616 1.00 15.00 N ATOM 340 CA HIS A 192 1.484 -9.162 -2.550 1.00 15.00 C ATOM 341 C HIS A 192 1.996 -10.528 -2.114 1.00 15.00 C ATOM 342 O HIS A 192 1.555 -11.562 -2.616 1.00 15.00 O ATOM 343 CB HIS A 192 1.950 -8.872 -3.979 1.00 15.00 C ATOM 344 CG HIS A 192 1.027 -7.992 -4.763 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.216 -8.402 -5.197 1.00 15.00 N ATOM 346 CD2 HIS A 192 1.176 -6.724 -5.208 1.00 15.00 C ATOM 347 CE1 HIS A 192 -0.788 -7.426 -5.875 1.00 15.00 C ATOM 348 NE2 HIS A 192 0.035 -6.397 -5.897 1.00 15.00 N ATOM 0 H HIS A 192 2.624 -7.483 -1.993 1.00 15.00 H new ATOM 0 HA HIS A 192 0.394 -9.161 -2.540 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.933 -8.403 -3.940 1.00 15.00 H new ATOM 0 HB3 HIS A 192 2.068 -9.817 -4.509 1.00 15.00 H new ATOM 0 HD2 HIS A 192 2.034 -6.087 -5.051 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -1.765 -7.464 -6.334 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.147 -5.503 -6.352 1.00 15.00 H new ATOM 357 N ILE A 193 2.951 -10.515 -1.198 1.00 15.00 N ATOM 358 CA ILE A 193 3.522 -11.736 -0.657 1.00 15.00 C ATOM 359 C ILE A 193 2.756 -12.189 0.581 1.00 15.00 C ATOM 360 O ILE A 193 2.688 -13.381 0.878 1.00 15.00 O ATOM 361 CB ILE A 193 5.017 -11.557 -0.291 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.510 -10.139 -0.620 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.862 -12.592 -1.008 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.311 -9.143 0.503 1.00 15.00 C ATOM 0 H ILE A 193 3.350 -9.660 -0.810 1.00 15.00 H new ATOM 0 HA ILE A 193 3.442 -12.495 -1.435 1.00 15.00 H new ATOM 0 HB ILE A 193 5.118 -11.702 0.785 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.570 -10.183 -0.870 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.988 -9.780 -1.507 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.910 -12.454 -0.741 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.541 -13.591 -0.713 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.743 -12.476 -2.085 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.684 -8.167 0.194 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.249 -9.068 0.739 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.856 -9.476 1.386 1.00 15.00 H new ATOM 376 N ASP A 194 2.183 -11.229 1.294 1.00 15.00 N ATOM 377 CA ASP A 194 1.458 -11.518 2.529 1.00 15.00 C ATOM 378 C ASP A 194 -0.050 -11.546 2.297 1.00 15.00 C ATOM 379 O ASP A 194 -0.801 -12.015 3.152 1.00 15.00 O ATOM 380 CB ASP A 194 1.794 -10.473 3.602 1.00 15.00 C ATOM 381 CG ASP A 194 2.256 -11.101 4.899 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.402 -11.459 5.733 1.00 15.00 O ATOM 383 OD2 ASP A 194 3.483 -11.236 5.092 1.00 15.00 O1- ATOM 0 H ASP A 194 2.205 -10.241 1.040 1.00 15.00 H new ATOM 0 HA ASP A 194 1.771 -12.504 2.871 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.572 -9.809 3.226 1.00 15.00 H new ATOM 0 HB3 ASP A 194 0.915 -9.858 3.793 1.00 15.00 H new ATOM 388 N GLN A 195 -0.485 -11.009 1.149 1.00 15.00 N ATOM 389 CA GLN A 195 -1.911 -10.795 0.864 1.00 15.00 C ATOM 390 C GLN A 195 -2.502 -9.912 1.963 1.00 15.00 C ATOM 391 O GLN A 195 -3.703 -9.896 2.220 1.00 15.00 O ATOM 392 CB GLN A 195 -2.649 -12.138 0.756 1.00 15.00 C ATOM 393 CG GLN A 195 -4.051 -12.019 0.180 1.00 15.00 C ATOM 394 CD GLN A 195 -4.657 -13.360 -0.184 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.491 -13.839 -1.307 1.00 15.00 O ATOM 396 NE2 GLN A 195 -5.367 -13.972 0.749 1.00 15.00 N ATOM 0 H GLN A 195 0.136 -10.712 0.396 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.028 -10.291 -0.096 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.065 -12.814 0.132 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.709 -12.590 1.746 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.695 -11.520 0.905 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.021 -11.387 -0.708 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -5.481 -13.542 1.667 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -5.800 -14.874 0.551 1.00 15.00 H new ATOM 405 N THR A 196 -1.627 -9.112 2.547 1.00 15.00 N ATOM 406 CA THR A 196 -1.945 -8.324 3.719 1.00 15.00 C ATOM 407 C THR A 196 -1.653 -6.842 3.471 1.00 15.00 C ATOM 408 O THR A 196 -0.612 -6.488 2.911 1.00 15.00 O ATOM 409 CB THR A 196 -1.153 -8.867 4.933 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.803 -10.032 5.457 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.975 -7.826 6.025 1.00 15.00 C ATOM 0 H THR A 196 -0.669 -8.992 2.217 1.00 15.00 H new ATOM 0 HA THR A 196 -3.010 -8.408 3.935 1.00 15.00 H new ATOM 0 HB THR A 196 -0.156 -9.130 4.580 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.608 -10.802 4.883 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.413 -8.259 6.853 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.431 -6.970 5.626 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.953 -7.501 6.381 1.00 15.00 H new ATOM 419 N THR A 197 -2.587 -5.990 3.868 1.00 15.00 N ATOM 420 CA THR A 197 -2.486 -4.561 3.622 1.00 15.00 C ATOM 421 C THR A 197 -1.801 -3.852 4.787 1.00 15.00 C ATOM 422 O THR A 197 -1.916 -4.275 5.939 1.00 15.00 O ATOM 423 CB THR A 197 -3.879 -3.948 3.403 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.714 -4.874 2.693 1.00 15.00 O ATOM 425 CG2 THR A 197 -3.775 -2.653 2.610 1.00 15.00 C ATOM 0 H THR A 197 -3.432 -6.269 4.367 1.00 15.00 H new ATOM 0 HA THR A 197 -1.886 -4.424 2.722 1.00 15.00 H new ATOM 0 HB THR A 197 -4.317 -3.732 4.378 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.600 -4.478 2.558 1.00 15.00 H new ATOM 0 HG21 THR A 197 -4.771 -2.234 2.465 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.158 -1.940 3.157 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.322 -2.856 1.640 1.00 15.00 H new ATOM 433 N THR A 198 -1.076 -2.787 4.479 1.00 15.00 N ATOM 434 CA THR A 198 -0.385 -2.007 5.488 1.00 15.00 C ATOM 435 C THR A 198 -0.593 -0.501 5.249 1.00 15.00 C ATOM 436 O THR A 198 -0.373 -0.013 4.139 1.00 15.00 O ATOM 437 CB THR A 198 1.122 -2.336 5.459 1.00 15.00 C ATOM 438 OG1 THR A 198 1.307 -3.751 5.609 1.00 15.00 O ATOM 439 CG2 THR A 198 1.871 -1.605 6.561 1.00 15.00 C ATOM 0 H THR A 198 -0.952 -2.443 3.527 1.00 15.00 H new ATOM 0 HA THR A 198 -0.795 -2.263 6.465 1.00 15.00 H new ATOM 0 HB THR A 198 1.523 -2.006 4.501 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.255 -3.942 5.765 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.930 -1.859 6.512 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.750 -0.530 6.432 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.471 -1.901 7.531 1.00 15.00 H new ATOM 447 N TRP A 199 -1.040 0.226 6.278 1.00 15.00 N ATOM 448 CA TRP A 199 -1.208 1.677 6.179 1.00 15.00 C ATOM 449 C TRP A 199 0.080 2.401 6.577 1.00 15.00 C ATOM 450 O TRP A 199 0.169 3.627 6.497 1.00 15.00 O ATOM 451 CB TRP A 199 -2.353 2.158 7.081 1.00 15.00 C ATOM 452 CG TRP A 199 -3.734 1.864 6.562 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.490 0.747 6.802 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.537 2.718 5.733 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.707 0.862 6.181 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.759 2.054 5.515 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.344 3.977 5.151 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.780 2.604 4.746 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.362 4.521 4.386 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.566 3.833 4.191 1.00 15.00 C ATOM 0 H TRP A 199 -1.291 -0.166 7.186 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.447 1.909 5.141 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.243 1.695 8.062 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.256 3.234 7.224 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.174 -0.100 7.393 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.454 0.168 6.211 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.418 4.514 5.296 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.710 2.077 4.593 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.225 5.492 3.932 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.341 4.284 3.589 1.00 15.00 H new ATOM 471 N GLN A 200 1.065 1.633 7.020 1.00 15.00 N ATOM 472 CA GLN A 200 2.337 2.184 7.474 1.00 15.00 C ATOM 473 C GLN A 200 3.381 2.107 6.364 1.00 15.00 C ATOM 474 O GLN A 200 3.546 1.066 5.729 1.00 15.00 O ATOM 475 CB GLN A 200 2.820 1.415 8.709 1.00 15.00 C ATOM 476 CG GLN A 200 4.167 1.882 9.248 1.00 15.00 C ATOM 477 CD GLN A 200 4.147 3.322 9.726 1.00 15.00 C ATOM 478 OE1 GLN A 200 3.124 3.826 10.191 1.00 15.00 O ATOM 479 NE2 GLN A 200 5.280 3.997 9.610 1.00 15.00 N ATOM 0 H GLN A 200 1.008 0.616 7.075 1.00 15.00 H new ATOM 0 HA GLN A 200 2.194 3.232 7.737 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.073 1.510 9.497 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.888 0.356 8.460 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.466 1.235 10.073 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.921 1.774 8.469 1.00 15.00 H new ATOM 0 HE21 GLN A 200 6.106 3.544 9.220 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.327 4.970 9.911 1.00 15.00 H new ATOM 488 N ASP A 201 4.087 3.208 6.144 1.00 15.00 N ATOM 489 CA ASP A 201 5.122 3.259 5.120 1.00 15.00 C ATOM 490 C ASP A 201 6.328 2.416 5.536 1.00 15.00 C ATOM 491 O ASP A 201 6.963 2.691 6.559 1.00 15.00 O ATOM 492 CB ASP A 201 5.555 4.707 4.882 1.00 15.00 C ATOM 493 CG ASP A 201 6.338 4.877 3.597 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.409 4.255 3.452 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 5.878 5.635 2.720 1.00 15.00 O ATOM 0 H ASP A 201 3.962 4.078 6.661 1.00 15.00 H new ATOM 0 HA ASP A 201 4.714 2.852 4.195 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.672 5.346 4.853 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.164 5.043 5.721 1.00 15.00 H new ATOM 500 N PRO A 202 6.663 1.383 4.744 1.00 15.00 N ATOM 501 CA PRO A 202 7.756 0.458 5.054 1.00 15.00 C ATOM 502 C PRO A 202 9.131 1.118 5.022 1.00 15.00 C ATOM 503 O PRO A 202 10.115 0.537 5.475 1.00 15.00 O ATOM 504 CB PRO A 202 7.661 -0.621 3.973 1.00 15.00 C ATOM 505 CG PRO A 202 6.890 -0.002 2.858 1.00 15.00 C ATOM 506 CD PRO A 202 5.989 1.035 3.479 1.00 15.00 C ATOM 0 HA PRO A 202 7.655 0.070 6.068 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.652 -0.931 3.640 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.158 -1.511 4.351 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.561 0.454 2.130 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.306 -0.754 2.327 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.879 1.906 2.833 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.988 0.640 3.655 1.00 15.00 H new