USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 198 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 Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0.00227 (180deg=0.000641) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.065 (180deg=-0.519) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.055 -5.077 -8.248 1.00 0.00 N ATOM 60 CA CYS A 5 -0.647 -6.352 -8.320 1.00 0.00 C ATOM 61 C CYS A 5 -2.097 -6.152 -8.753 1.00 0.00 C ATOM 62 O CYS A 5 -2.595 -6.855 -9.631 1.00 0.00 O ATOM 63 CB CYS A 5 -0.601 -7.061 -6.965 1.00 0.00 C ATOM 64 SG CYS A 5 0.835 -8.160 -6.748 1.00 0.00 S ATOM 0 HA CYS A 5 -0.147 -6.972 -9.064 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.593 -6.310 -6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.513 -7.645 -6.841 1.00 0.00 H new ATOM 69 N GLU A 6 -2.766 -5.187 -8.130 1.00 0.00 N ATOM 70 CA GLU A 6 -4.158 -4.894 -8.450 1.00 0.00 C ATOM 71 C GLU A 6 -4.314 -4.539 -9.926 1.00 0.00 C ATOM 72 O GLU A 6 -5.181 -5.075 -10.617 1.00 0.00 O ATOM 73 CB GLU A 6 -4.675 -3.745 -7.581 1.00 0.00 C ATOM 74 CG GLU A 6 -5.204 -4.195 -6.230 1.00 0.00 C ATOM 75 CD GLU A 6 -6.622 -4.726 -6.307 1.00 0.00 C ATOM 76 OE1 GLU A 6 -7.512 -3.977 -6.763 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.843 -5.890 -5.911 1.00 0.00 O ATOM 0 H GLU A 6 -2.367 -4.595 -7.401 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.746 -5.788 -8.244 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.870 -3.027 -7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.468 -3.223 -8.117 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.551 -4.970 -5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.171 -3.357 -5.534 1.00 0.00 H new ATOM 84 N ARG A 7 -3.467 -3.632 -10.403 1.00 0.00 N ATOM 85 CA ARG A 7 -3.511 -3.204 -11.796 1.00 0.00 C ATOM 86 C ARG A 7 -3.408 -4.401 -12.736 1.00 0.00 C ATOM 87 O ARG A 7 -4.218 -4.557 -13.650 1.00 0.00 O ATOM 88 CB ARG A 7 -2.378 -2.217 -12.084 1.00 0.00 C ATOM 89 CG ARG A 7 -2.859 -0.801 -12.355 1.00 0.00 C ATOM 90 CD ARG A 7 -2.573 -0.380 -13.788 1.00 0.00 C ATOM 91 NE ARG A 7 -1.147 -0.434 -14.100 1.00 0.00 N ATOM 92 CZ ARG A 7 -0.253 0.415 -13.604 1.00 0.00 C ATOM 93 NH1 ARG A 7 -0.637 1.378 -12.778 1.00 0.00 N ATOM 94 NH2 ARG A 7 1.026 0.301 -13.935 1.00 0.00 N ATOM 0 H ARG A 7 -2.742 -3.180 -9.845 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.467 -2.710 -11.968 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.695 -2.203 -11.235 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.810 -2.570 -12.945 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.930 -0.736 -12.163 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.369 -0.111 -11.667 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.119 -1.030 -14.472 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.941 0.633 -13.948 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.819 -1.163 -14.733 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.620 1.468 -12.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.051 2.029 -12.398 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.324 -0.439 -14.571 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.712 0.953 -13.554 1.00 0.00 H new ATOM 108 N MET A 8 -2.406 -5.244 -12.506 1.00 0.00 N ATOM 109 CA MET A 8 -2.199 -6.427 -13.332 1.00 0.00 C ATOM 110 C MET A 8 -3.325 -7.436 -13.130 1.00 0.00 C ATOM 111 O MET A 8 -3.618 -8.240 -14.016 1.00 0.00 O ATOM 112 CB MET A 8 -0.852 -7.075 -13.003 1.00 0.00 C ATOM 113 CG MET A 8 0.344 -6.267 -13.478 1.00 0.00 C ATOM 114 SD MET A 8 1.741 -7.304 -13.948 1.00 0.00 S ATOM 115 CE MET A 8 2.490 -6.303 -15.230 1.00 0.00 C ATOM 0 H MET A 8 -1.726 -5.129 -11.755 1.00 0.00 H new ATOM 0 HA MET A 8 -2.199 -6.115 -14.376 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.780 -7.216 -11.925 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.814 -8.065 -13.457 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.048 -5.655 -14.330 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.654 -5.584 -12.687 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.370 -6.812 -15.622 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.773 -6.147 -16.036 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.784 -5.339 -14.814 1.00 0.00 H new ATOM 125 N CYS A 9 -3.952 -7.389 -11.960 1.00 0.00 N ATOM 126 CA CYS A 9 -5.046 -8.299 -11.641 1.00 0.00 C ATOM 127 C CYS A 9 -6.391 -7.686 -12.018 1.00 0.00 C ATOM 128 O CYS A 9 -7.444 -8.182 -11.618 1.00 0.00 O ATOM 129 CB CYS A 9 -5.030 -8.646 -10.151 1.00 0.00 C ATOM 130 SG CYS A 9 -3.874 -9.983 -9.710 1.00 0.00 S ATOM 0 H CYS A 9 -3.721 -6.730 -11.216 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.908 -9.211 -12.221 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.769 -7.753 -9.584 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.036 -8.935 -9.845 1.00 0.00 H new ATOM 135 N GLN A 10 -6.347 -6.605 -12.789 1.00 0.00 N ATOM 136 CA GLN A 10 -7.562 -5.924 -13.220 1.00 0.00 C ATOM 137 C GLN A 10 -8.480 -6.876 -13.978 1.00 0.00 C ATOM 138 O GLN A 10 -9.691 -6.662 -14.049 1.00 0.00 O ATOM 139 CB GLN A 10 -7.214 -4.722 -14.100 1.00 0.00 C ATOM 140 CG GLN A 10 -8.409 -3.841 -14.427 1.00 0.00 C ATOM 141 CD GLN A 10 -8.085 -2.776 -15.456 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.727 -3.083 -16.594 1.00 0.00 O ATOM 143 NE2 GLN A 10 -8.208 -1.514 -15.061 1.00 0.00 N ATOM 0 H GLN A 10 -5.483 -6.182 -13.128 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.087 -5.574 -12.331 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.457 -4.121 -13.597 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.771 -5.079 -15.030 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -9.224 -4.463 -14.798 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.764 -3.363 -13.514 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.508 -1.305 -14.109 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.003 -0.754 -15.710 1.00 0.00 H new ATOM 152 N ARG A 11 -7.897 -7.928 -14.544 1.00 0.00 N ATOM 153 CA ARG A 11 -8.663 -8.912 -15.298 1.00 0.00 C ATOM 154 C ARG A 11 -9.746 -9.543 -14.428 1.00 0.00 C ATOM 155 O ARG A 11 -10.817 -9.904 -14.916 1.00 0.00 O ATOM 156 CB ARG A 11 -7.736 -10.000 -15.846 1.00 0.00 C ATOM 157 CG ARG A 11 -7.186 -10.927 -14.774 1.00 0.00 C ATOM 158 CD ARG A 11 -5.867 -11.552 -15.202 1.00 0.00 C ATOM 159 NE ARG A 11 -5.924 -12.072 -16.565 1.00 0.00 N ATOM 160 CZ ARG A 11 -6.446 -13.253 -16.879 1.00 0.00 C ATOM 161 NH1 ARG A 11 -6.953 -14.030 -15.933 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.462 -13.657 -18.143 1.00 0.00 N ATOM 0 H ARG A 11 -6.897 -8.120 -14.494 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.144 -8.399 -16.131 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.280 -10.592 -16.582 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.904 -9.528 -16.368 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.043 -10.370 -13.848 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.911 -11.713 -14.564 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.074 -10.808 -15.131 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.609 -12.359 -14.517 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.543 -11.498 -17.317 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.943 -13.722 -14.961 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.353 -14.936 -16.177 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.074 -13.061 -18.874 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.863 -14.564 -18.384 1.00 0.00 H new ATOM 176 N TYR A 12 -9.459 -9.671 -13.137 1.00 0.00 N ATOM 177 CA TYR A 12 -10.407 -10.260 -12.199 1.00 0.00 C ATOM 178 C TYR A 12 -11.383 -9.209 -11.679 1.00 0.00 C ATOM 179 O TYR A 12 -11.207 -8.668 -10.586 1.00 0.00 O ATOM 180 CB TYR A 12 -9.664 -10.906 -11.028 1.00 0.00 C ATOM 181 CG TYR A 12 -8.508 -11.783 -11.454 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.727 -12.967 -12.148 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.197 -11.427 -11.164 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.675 -13.771 -12.538 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.138 -12.225 -11.552 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.382 -13.396 -12.238 1.00 0.00 C ATOM 187 OH TYR A 12 -5.330 -14.194 -12.627 1.00 0.00 O ATOM 0 H TYR A 12 -8.578 -9.375 -12.717 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.974 -11.026 -12.728 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.291 -10.122 -10.369 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.367 -11.503 -10.447 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.738 -13.263 -12.386 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.002 -10.511 -10.626 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.863 -14.689 -13.075 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.125 -11.933 -11.319 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.486 -13.787 -12.339 1.00 0.00 H new ATOM 197 N HIS A 13 -12.414 -8.926 -12.469 1.00 0.00 N ATOM 198 CA HIS A 13 -13.420 -7.941 -12.089 1.00 0.00 C ATOM 199 C HIS A 13 -14.397 -8.526 -11.074 1.00 0.00 C ATOM 200 O HIS A 13 -15.602 -8.588 -11.322 1.00 0.00 O ATOM 201 CB HIS A 13 -14.179 -7.454 -13.324 1.00 0.00 C ATOM 202 CG HIS A 13 -14.801 -6.102 -13.150 1.00 0.00 C ATOM 203 ND1 HIS A 13 -16.136 -5.852 -13.386 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.262 -4.923 -12.760 1.00 0.00 C ATOM 205 CE1 HIS A 13 -16.391 -4.578 -13.150 1.00 0.00 C ATOM 206 NE2 HIS A 13 -15.271 -3.992 -12.768 1.00 0.00 N ATOM 0 H HIS A 13 -12.575 -9.365 -13.376 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.909 -7.095 -11.629 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.495 -7.424 -14.172 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.959 -8.175 -13.569 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.230 -4.747 -12.492 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -17.353 -4.097 -13.252 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.172 -3.008 -12.519 1.00 0.00 H new ATOM 214 N ASP A 14 -13.871 -8.955 -9.932 1.00 0.00 N ATOM 215 CA ASP A 14 -14.697 -9.535 -8.880 1.00 0.00 C ATOM 216 C ASP A 14 -13.859 -9.855 -7.646 1.00 0.00 C ATOM 217 O ASP A 14 -12.787 -10.451 -7.749 1.00 0.00 O ATOM 218 CB ASP A 14 -15.388 -10.802 -9.385 1.00 0.00 C ATOM 219 CG ASP A 14 -16.725 -11.040 -8.711 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.897 -10.593 -7.558 1.00 0.00 O ATOM 221 OD2 ASP A 14 -17.600 -11.673 -9.337 1.00 0.00 O ATOM 0 H ASP A 14 -12.876 -8.912 -9.711 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.456 -8.803 -8.602 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.536 -10.727 -10.462 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.739 -11.660 -9.211 1.00 0.00 H new ATOM 226 N ARG A 15 -14.355 -9.453 -6.480 1.00 0.00 N ATOM 227 CA ARG A 15 -13.651 -9.695 -5.226 1.00 0.00 C ATOM 228 C ARG A 15 -13.347 -11.180 -5.051 1.00 0.00 C ATOM 229 O ARG A 15 -12.405 -11.553 -4.351 1.00 0.00 O ATOM 230 CB ARG A 15 -14.482 -9.190 -4.045 1.00 0.00 C ATOM 231 CG ARG A 15 -14.685 -7.684 -4.043 1.00 0.00 C ATOM 232 CD ARG A 15 -13.358 -6.942 -4.060 1.00 0.00 C ATOM 233 NE ARG A 15 -12.495 -7.339 -2.950 1.00 0.00 N ATOM 234 CZ ARG A 15 -11.288 -6.826 -2.737 1.00 0.00 C ATOM 235 NH1 ARG A 15 -10.805 -5.900 -3.554 1.00 0.00 N ATOM 236 NH2 ARG A 15 -10.563 -7.238 -1.706 1.00 0.00 N ATOM 0 H ARG A 15 -15.241 -8.958 -6.378 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.707 -9.150 -5.257 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -15.456 -9.679 -4.061 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -13.993 -9.483 -3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.276 -7.394 -4.912 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.254 -7.394 -3.160 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -12.847 -7.135 -5.003 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -13.542 -5.869 -4.010 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.838 -8.049 -2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.360 -5.580 -4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.878 -5.507 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.932 -7.950 -1.075 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.637 -6.843 -1.544 1.00 0.00 H new ATOM 250 N ARG A 16 -14.152 -12.023 -5.690 1.00 0.00 N ATOM 251 CA ARG A 16 -13.970 -13.467 -5.603 1.00 0.00 C ATOM 252 C ARG A 16 -12.653 -13.889 -6.247 1.00 0.00 C ATOM 253 O ARG A 16 -11.754 -14.389 -5.573 1.00 0.00 O ATOM 254 CB ARG A 16 -15.136 -14.190 -6.280 1.00 0.00 C ATOM 255 CG ARG A 16 -16.499 -13.635 -5.902 1.00 0.00 C ATOM 256 CD ARG A 16 -17.624 -14.460 -6.507 1.00 0.00 C ATOM 257 NE ARG A 16 -17.755 -14.238 -7.944 1.00 0.00 N ATOM 258 CZ ARG A 16 -18.795 -14.652 -8.660 1.00 0.00 C ATOM 259 NH1 ARG A 16 -19.790 -15.304 -8.075 1.00 0.00 N ATOM 260 NH2 ARG A 16 -18.842 -14.411 -9.964 1.00 0.00 N ATOM 0 H ARG A 16 -14.936 -11.731 -6.273 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.943 -13.742 -4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.014 -14.125 -7.361 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.098 -15.247 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.599 -13.622 -4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.580 -12.603 -6.242 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -17.439 -15.518 -6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -18.563 -14.208 -6.014 1.00 0.00 H new ATOM 0 HE ARG A 16 -17.007 -13.738 -8.425 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -19.759 -15.489 -7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -20.587 -15.620 -8.627 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -18.079 -13.908 -10.417 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -19.641 -14.729 -10.513 1.00 0.00 H new ATOM 274 N GLU A 17 -12.547 -13.683 -7.556 1.00 0.00 N ATOM 275 CA GLU A 17 -11.340 -14.043 -8.291 1.00 0.00 C ATOM 276 C GLU A 17 -10.127 -13.296 -7.744 1.00 0.00 C ATOM 277 O GLU A 17 -8.989 -13.742 -7.894 1.00 0.00 O ATOM 278 CB GLU A 17 -11.513 -13.738 -9.780 1.00 0.00 C ATOM 279 CG GLU A 17 -12.506 -14.651 -10.478 1.00 0.00 C ATOM 280 CD GLU A 17 -12.864 -14.169 -11.871 1.00 0.00 C ATOM 281 OE1 GLU A 17 -12.392 -13.080 -12.260 1.00 0.00 O ATOM 282 OE2 GLU A 17 -13.615 -14.879 -12.570 1.00 0.00 O ATOM 0 H GLU A 17 -13.282 -13.269 -8.129 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.173 -15.113 -8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.840 -12.705 -9.895 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.545 -13.823 -10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.087 -15.655 -10.542 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.413 -14.721 -9.878 1.00 0.00 H new ATOM 289 N LYS A 18 -10.378 -12.156 -7.110 1.00 0.00 N ATOM 290 CA LYS A 18 -9.309 -11.346 -6.540 1.00 0.00 C ATOM 291 C LYS A 18 -8.608 -12.089 -5.407 1.00 0.00 C ATOM 292 O LYS A 18 -7.448 -11.817 -5.096 1.00 0.00 O ATOM 293 CB LYS A 18 -9.867 -10.017 -6.024 1.00 0.00 C ATOM 294 CG LYS A 18 -8.819 -8.925 -5.897 1.00 0.00 C ATOM 295 CD LYS A 18 -8.394 -8.400 -7.258 1.00 0.00 C ATOM 296 CE LYS A 18 -9.538 -7.686 -7.962 1.00 0.00 C ATOM 297 NZ LYS A 18 -9.045 -6.722 -8.984 1.00 0.00 N ATOM 0 H LYS A 18 -11.314 -11.772 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.580 -11.147 -7.326 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.654 -9.677 -6.697 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.329 -10.180 -5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.216 -8.106 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.949 -9.314 -5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.554 -7.715 -7.139 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.045 -9.228 -7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.186 -8.421 -8.439 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.144 -7.157 -7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.845 -6.172 -9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.354 -6.078 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.591 -7.242 -9.761 1.00 0.00 H new ATOM 311 N LYS A 19 -9.319 -13.029 -4.793 1.00 0.00 N ATOM 312 CA LYS A 19 -8.766 -13.814 -3.696 1.00 0.00 C ATOM 313 C LYS A 19 -7.459 -14.482 -4.111 1.00 0.00 C ATOM 314 O LYS A 19 -6.421 -14.280 -3.481 1.00 0.00 O ATOM 315 CB LYS A 19 -9.771 -14.874 -3.242 1.00 0.00 C ATOM 316 CG LYS A 19 -10.996 -14.296 -2.555 1.00 0.00 C ATOM 317 CD LYS A 19 -10.658 -13.752 -1.177 1.00 0.00 C ATOM 318 CE LYS A 19 -10.344 -14.872 -0.197 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.479 -15.827 -0.065 1.00 0.00 N ATOM 0 H LYS A 19 -10.281 -13.266 -5.037 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.561 -13.138 -2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.090 -15.454 -4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.275 -15.565 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.416 -13.499 -3.169 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.761 -15.067 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.803 -13.080 -1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.495 -13.163 -0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.455 -15.408 -0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.112 -14.446 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.347 -16.407 0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.371 -15.298 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.512 -16.445 -0.901 1.00 0.00 H new ATOM 333 N GLN A 20 -7.517 -15.277 -5.174 1.00 0.00 N ATOM 334 CA GLN A 20 -6.337 -15.974 -5.673 1.00 0.00 C ATOM 335 C GLN A 20 -5.204 -14.993 -5.954 1.00 0.00 C ATOM 336 O GLN A 20 -4.032 -15.305 -5.743 1.00 0.00 O ATOM 337 CB GLN A 20 -6.679 -16.755 -6.943 1.00 0.00 C ATOM 338 CG GLN A 20 -7.350 -18.092 -6.673 1.00 0.00 C ATOM 339 CD GLN A 20 -8.196 -18.566 -7.838 1.00 0.00 C ATOM 340 OE1 GLN A 20 -7.674 -18.928 -8.893 1.00 0.00 O ATOM 341 NE2 GLN A 20 -9.511 -18.566 -7.653 1.00 0.00 N ATOM 0 H GLN A 20 -8.368 -15.455 -5.707 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.006 -16.672 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.335 -16.148 -7.567 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.765 -16.925 -7.512 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.587 -18.840 -6.455 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.976 -18.007 -5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.901 -18.258 -6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.131 -18.874 -8.402 1.00 0.00 H new ATOM 350 N CYS A 21 -5.561 -13.806 -6.432 1.00 0.00 N ATOM 351 CA CYS A 21 -4.575 -12.778 -6.744 1.00 0.00 C ATOM 352 C CYS A 21 -3.869 -12.300 -5.478 1.00 0.00 C ATOM 353 O CYS A 21 -2.644 -12.198 -5.439 1.00 0.00 O ATOM 354 CB CYS A 21 -5.244 -11.595 -7.446 1.00 0.00 C ATOM 355 SG CYS A 21 -4.137 -10.178 -7.734 1.00 0.00 S ATOM 0 H CYS A 21 -6.527 -13.532 -6.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.832 -13.214 -7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.642 -11.932 -8.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.092 -11.264 -6.847 1.00 0.00 H new ATOM 360 N MET A 22 -4.653 -12.008 -4.445 1.00 0.00 N ATOM 361 CA MET A 22 -4.104 -11.542 -3.177 1.00 0.00 C ATOM 362 C MET A 22 -3.169 -12.585 -2.573 1.00 0.00 C ATOM 363 O MET A 22 -2.093 -12.255 -2.073 1.00 0.00 O ATOM 364 CB MET A 22 -5.232 -11.221 -2.195 1.00 0.00 C ATOM 365 CG MET A 22 -6.049 -10.000 -2.586 1.00 0.00 C ATOM 366 SD MET A 22 -5.347 -8.463 -1.957 1.00 0.00 S ATOM 367 CE MET A 22 -6.117 -8.374 -0.343 1.00 0.00 C ATOM 0 H MET A 22 -5.670 -12.086 -4.461 1.00 0.00 H new ATOM 0 HA MET A 22 -3.531 -10.635 -3.370 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.895 -12.083 -2.121 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.806 -11.061 -1.205 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.117 -9.946 -3.673 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.065 -10.112 -2.208 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.781 -7.474 0.171 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.200 -8.343 -0.458 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.839 -9.251 0.242 1.00 0.00 H new ATOM 377 N LYS A 23 -3.587 -13.846 -2.622 1.00 0.00 N ATOM 378 CA LYS A 23 -2.788 -14.938 -2.081 1.00 0.00 C ATOM 379 C LYS A 23 -1.478 -15.087 -2.848 1.00 0.00 C ATOM 380 O LYS A 23 -0.451 -15.453 -2.278 1.00 0.00 O ATOM 381 CB LYS A 23 -3.575 -16.250 -2.136 1.00 0.00 C ATOM 382 CG LYS A 23 -4.402 -16.516 -0.890 1.00 0.00 C ATOM 383 CD LYS A 23 -3.524 -16.882 0.294 1.00 0.00 C ATOM 384 CE LYS A 23 -2.890 -18.253 0.115 1.00 0.00 C ATOM 385 NZ LYS A 23 -2.375 -18.798 1.402 1.00 0.00 N ATOM 0 H LYS A 23 -4.475 -14.136 -3.031 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.556 -14.704 -1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.235 -16.232 -3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.879 -17.076 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.991 -15.632 -0.648 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.106 -17.325 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.743 -16.132 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.120 -16.872 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.625 -18.941 -0.303 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.073 -18.184 -0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.951 -19.733 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.655 -18.154 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.159 -18.888 2.080 1.00 0.00 H new ATOM 399 N GLY A 24 -1.521 -14.798 -4.145 1.00 0.00 N ATOM 400 CA GLY A 24 -0.331 -14.904 -4.969 1.00 0.00 C ATOM 401 C GLY A 24 0.583 -13.703 -4.824 1.00 0.00 C ATOM 402 O GLY A 24 1.792 -13.804 -5.039 1.00 0.00 O ATOM 0 H GLY A 24 -2.359 -14.492 -4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.215 -15.807 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.624 -15.010 -6.013 1.00 0.00 H new ATOM 406 N CYS A 25 0.006 -12.563 -4.461 1.00 0.00 N ATOM 407 CA CYS A 25 0.776 -11.337 -4.289 1.00 0.00 C ATOM 408 C CYS A 25 1.383 -11.266 -2.891 1.00 0.00 C ATOM 409 O CYS A 25 2.066 -10.301 -2.547 1.00 0.00 O ATOM 410 CB CYS A 25 -0.111 -10.114 -4.535 1.00 0.00 C ATOM 411 SG CYS A 25 0.813 -8.565 -4.790 1.00 0.00 S ATOM 0 H CYS A 25 -0.993 -12.462 -4.280 1.00 0.00 H new ATOM 0 HA CYS A 25 1.587 -11.342 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.735 -10.301 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.782 -9.989 -3.685 1.00 0.00 H new ATOM 416 N ARG A 26 1.128 -12.295 -2.089 1.00 0.00 N ATOM 417 CA ARG A 26 1.648 -12.350 -0.728 1.00 0.00 C ATOM 418 C ARG A 26 3.099 -12.821 -0.718 1.00 0.00 C ATOM 419 O ARG A 26 3.724 -12.918 0.338 1.00 0.00 O ATOM 420 CB ARG A 26 0.791 -13.282 0.131 1.00 0.00 C ATOM 421 CG ARG A 26 0.116 -12.585 1.301 1.00 0.00 C ATOM 422 CD ARG A 26 0.619 -13.119 2.633 1.00 0.00 C ATOM 423 NE ARG A 26 -0.377 -12.975 3.691 1.00 0.00 N ATOM 424 CZ ARG A 26 -0.080 -12.984 4.986 1.00 0.00 C ATOM 425 NH1 ARG A 26 1.178 -13.128 5.380 1.00 0.00 N ATOM 426 NH2 ARG A 26 -1.042 -12.847 5.889 1.00 0.00 N ATOM 0 H ARG A 26 0.565 -13.102 -2.358 1.00 0.00 H new ATOM 0 HA ARG A 26 1.609 -11.344 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.027 -13.741 -0.497 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.417 -14.089 0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.303 -11.513 1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.963 -12.725 1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.884 -14.171 2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.528 -12.589 2.916 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.354 -12.861 3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.920 -13.232 4.688 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.403 -13.135 6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.011 -12.735 5.589 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.813 -12.854 6.883 1.00 0.00 H new ATOM 440 N TYR A 27 3.628 -13.115 -1.901 1.00 0.00 N ATOM 441 CA TYR A 27 5.004 -13.579 -2.028 1.00 0.00 C ATOM 442 C TYR A 27 5.966 -12.402 -2.155 1.00 0.00 C ATOM 443 O TYR A 27 6.783 -12.349 -3.074 1.00 0.00 O ATOM 444 CB TYR A 27 5.143 -14.499 -3.243 1.00 0.00 C ATOM 445 CG TYR A 27 4.513 -15.860 -3.047 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.142 -15.991 -2.861 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.288 -17.013 -3.048 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.562 -17.232 -2.681 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.716 -18.258 -2.870 1.00 0.00 C ATOM 450 CZ TYR A 27 3.353 -18.362 -2.687 1.00 0.00 C ATOM 451 OH TYR A 27 2.779 -19.600 -2.508 1.00 0.00 O ATOM 0 H TYR A 27 3.125 -13.040 -2.785 1.00 0.00 H new ATOM 0 HA TYR A 27 5.258 -14.137 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.686 -14.017 -4.107 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.201 -14.627 -3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.520 -15.108 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.356 -16.935 -3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.495 -17.317 -2.536 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.333 -19.145 -2.874 1.00 0.00 H new ATOM 0 HH TYR A 27 3.474 -20.290 -2.540 1.00 0.00 H new