USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 107 CYS SG : rot 20:sc= -1.9 USER MOD Set 1.2: A 110 CYS SG : rot -52:sc= 0.123 USER MOD Set 1.3: A 123 HIS : no HD1:sc= -3.62 K(o=-5.9,f=-6.8) USER MOD Set 1.4: A 124 GLN : amide:sc= -0.336 X(o=-5.9,f=-5.5) USER MOD Set 1.5: A 127 HIS : no HD1:sc= -0.146 K(o=-5.9,f=-8.1) USER MOD Single : A 103 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.119) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.887 K(o=-0.89,f=0) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.556 -9.057 -1.407 1.00 0.00 N ATOM 105 CA LYS A 103 10.789 -7.722 -0.869 1.00 0.00 C ATOM 106 C LYS A 103 9.746 -7.372 0.188 1.00 0.00 C ATOM 107 O LYS A 103 8.640 -7.912 0.205 1.00 0.00 O ATOM 108 CB LYS A 103 10.761 -6.684 -1.993 1.00 0.00 C ATOM 109 CG LYS A 103 11.991 -6.717 -2.883 1.00 0.00 C ATOM 110 CD LYS A 103 12.303 -5.344 -3.454 1.00 0.00 C ATOM 111 CE LYS A 103 13.236 -4.560 -2.543 1.00 0.00 C ATOM 112 NZ LYS A 103 14.664 -4.907 -2.780 1.00 0.00 N ATOM 0 HA LYS A 103 11.773 -7.713 -0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.875 -6.849 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.666 -5.690 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.846 -7.077 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.833 -7.424 -3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.760 -5.453 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.376 -4.787 -3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.090 -3.492 -2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 103 12.981 -4.761 -1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.252 -4.485 -2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.777 -5.941 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.962 -4.538 -3.706 1.00 0.00 H new ATOM 126 N PRO A 104 10.103 -6.444 1.089 1.00 0.00 N ATOM 127 CA PRO A 104 9.210 -6.000 2.163 1.00 0.00 C ATOM 128 C PRO A 104 8.036 -5.180 1.639 1.00 0.00 C ATOM 129 O PRO A 104 7.123 -4.834 2.390 1.00 0.00 O ATOM 130 CB PRO A 104 10.116 -5.134 3.042 1.00 0.00 C ATOM 131 CG PRO A 104 11.187 -4.653 2.124 1.00 0.00 C ATOM 132 CD PRO A 104 11.405 -5.758 1.127 1.00 0.00 C ATOM 0 HA PRO A 104 8.757 -6.840 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.565 -4.301 3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.532 -5.709 3.869 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.889 -3.731 1.625 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.103 -4.436 2.673 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.682 -5.367 0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.204 -6.430 1.440 1.00 0.00 H new ATOM 140 N PHE A 105 8.064 -4.873 0.347 1.00 0.00 N ATOM 141 CA PHE A 105 7.002 -4.093 -0.277 1.00 0.00 C ATOM 142 C PHE A 105 6.850 -4.461 -1.750 1.00 0.00 C ATOM 143 O PHE A 105 7.686 -4.102 -2.579 1.00 0.00 O ATOM 144 CB PHE A 105 7.290 -2.597 -0.141 1.00 0.00 C ATOM 145 CG PHE A 105 7.740 -2.196 1.235 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.817 -1.996 2.249 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.085 -2.021 1.515 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.228 -1.626 3.516 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.502 -1.652 2.781 1.00 0.00 C ATOM 150 CZ PHE A 105 8.572 -1.455 3.782 1.00 0.00 C ATOM 0 H PHE A 105 8.811 -5.153 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 105 6.068 -4.324 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.058 -2.316 -0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.391 -2.037 -0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.765 -2.131 2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.817 -2.174 0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.498 -1.471 4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.554 -1.518 2.986 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.895 -1.168 4.772 1.00 0.00 H new ATOM 160 N GLU A 106 5.778 -5.180 -2.068 1.00 0.00 N ATOM 161 CA GLU A 106 5.518 -5.598 -3.440 1.00 0.00 C ATOM 162 C GLU A 106 4.143 -5.124 -3.902 1.00 0.00 C ATOM 163 O GLU A 106 3.193 -5.083 -3.120 1.00 0.00 O ATOM 164 CB GLU A 106 5.612 -7.120 -3.560 1.00 0.00 C ATOM 165 CG GLU A 106 5.727 -7.612 -4.993 1.00 0.00 C ATOM 166 CD GLU A 106 6.312 -9.008 -5.085 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.850 -9.897 -4.340 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.233 -9.211 -5.904 1.00 0.00 O ATOM 0 H GLU A 106 5.076 -5.485 -1.394 1.00 0.00 H new ATOM 0 HA GLU A 106 6.274 -5.143 -4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.477 -7.468 -2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.730 -7.567 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.740 -7.604 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.351 -6.922 -5.561 1.00 0.00 H new ATOM 175 N CYS A 107 4.045 -4.767 -5.178 1.00 0.00 N ATOM 176 CA CYS A 107 2.787 -4.295 -5.746 1.00 0.00 C ATOM 177 C CYS A 107 1.955 -5.462 -6.270 1.00 0.00 C ATOM 178 O CYS A 107 1.827 -5.655 -7.479 1.00 0.00 O ATOM 179 CB CYS A 107 3.056 -3.298 -6.875 1.00 0.00 C ATOM 180 SG CYS A 107 1.615 -2.278 -7.324 1.00 0.00 S ATOM 0 H CYS A 107 4.822 -4.795 -5.839 1.00 0.00 H new ATOM 0 HA CYS A 107 2.224 -3.797 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.874 -2.642 -6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.390 -3.845 -7.757 1.00 0.00 H new ATOM 0 HG CYS A 107 0.759 -2.282 -6.346 1.00 0.00 H new ATOM 185 N THR A 108 1.389 -6.238 -5.350 1.00 0.00 N ATOM 186 CA THR A 108 0.570 -7.386 -5.718 1.00 0.00 C ATOM 187 C THR A 108 -0.248 -7.098 -6.971 1.00 0.00 C ATOM 188 O THR A 108 -0.557 -8.005 -7.745 1.00 0.00 O ATOM 189 CB THR A 108 -0.384 -7.784 -4.576 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.230 -8.859 -4.997 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.236 -6.600 -4.145 1.00 0.00 C ATOM 0 H THR A 108 1.483 -6.092 -4.345 1.00 0.00 H new ATOM 0 HA THR A 108 1.253 -8.212 -5.915 1.00 0.00 H new ATOM 0 HB THR A 108 0.217 -8.107 -3.726 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.832 -9.107 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.902 -6.905 -3.338 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.590 -5.794 -3.797 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.828 -6.251 -4.991 1.00 0.00 H new ATOM 199 N HIS A 109 -0.597 -5.830 -7.167 1.00 0.00 N ATOM 200 CA HIS A 109 -1.380 -5.423 -8.329 1.00 0.00 C ATOM 201 C HIS A 109 -0.740 -5.928 -9.618 1.00 0.00 C ATOM 202 O HIS A 109 -1.372 -6.641 -10.399 1.00 0.00 O ATOM 203 CB HIS A 109 -1.511 -3.900 -8.373 1.00 0.00 C ATOM 204 CG HIS A 109 -2.510 -3.357 -7.399 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.832 -3.748 -7.380 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.374 -2.447 -6.406 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.467 -3.102 -6.418 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.604 -2.307 -5.812 1.00 0.00 N ATOM 0 H HIS A 109 -0.350 -5.067 -6.537 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.373 -5.863 -8.241 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.538 -3.454 -8.169 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.796 -3.597 -9.380 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.467 -1.928 -6.132 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.513 -3.206 -6.170 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.817 -1.689 -5.029 1.00 0.00 H new ATOM 216 N CYS A 110 0.516 -5.554 -9.836 1.00 0.00 N ATOM 217 CA CYS A 110 1.241 -5.968 -11.031 1.00 0.00 C ATOM 218 C CYS A 110 2.419 -6.868 -10.669 1.00 0.00 C ATOM 219 O CYS A 110 2.669 -7.877 -11.328 1.00 0.00 O ATOM 220 CB CYS A 110 1.740 -4.743 -11.801 1.00 0.00 C ATOM 221 SG CYS A 110 2.826 -3.648 -10.831 1.00 0.00 S ATOM 0 H CYS A 110 1.053 -4.965 -9.200 1.00 0.00 H new ATOM 0 HA CYS A 110 0.556 -6.532 -11.663 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.278 -5.079 -12.687 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.880 -4.170 -12.148 1.00 0.00 H new ATOM 0 HG CYS A 110 2.241 -3.336 -9.713 1.00 0.00 H new ATOM 226 N GLY A 111 3.139 -6.496 -9.615 1.00 0.00 N ATOM 227 CA GLY A 111 4.281 -7.280 -9.183 1.00 0.00 C ATOM 228 C GLY A 111 5.529 -6.437 -9.003 1.00 0.00 C ATOM 229 O GLY A 111 6.634 -6.967 -8.888 1.00 0.00 O ATOM 0 H GLY A 111 2.952 -5.666 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 111 4.042 -7.776 -8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.478 -8.063 -9.915 1.00 0.00 H new ATOM 233 N LYS A 112 5.352 -5.120 -8.980 1.00 0.00 N ATOM 234 CA LYS A 112 6.472 -4.201 -8.813 1.00 0.00 C ATOM 235 C LYS A 112 6.965 -4.200 -7.370 1.00 0.00 C ATOM 236 O LYS A 112 6.235 -3.820 -6.455 1.00 0.00 O ATOM 237 CB LYS A 112 6.061 -2.785 -9.224 1.00 0.00 C ATOM 238 CG LYS A 112 7.236 -1.889 -9.575 1.00 0.00 C ATOM 239 CD LYS A 112 7.659 -2.065 -11.024 1.00 0.00 C ATOM 240 CE LYS A 112 8.685 -1.020 -11.435 1.00 0.00 C ATOM 241 NZ LYS A 112 9.524 -1.486 -12.575 1.00 0.00 N ATOM 0 H LYS A 112 4.444 -4.665 -9.075 1.00 0.00 H new ATOM 0 HA LYS A 112 7.285 -4.538 -9.455 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.391 -2.845 -10.082 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.497 -2.329 -8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 112 6.966 -0.848 -9.398 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.077 -2.117 -8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.077 -3.062 -11.164 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.785 -1.992 -11.671 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.174 -0.098 -11.713 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.325 -0.785 -10.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.211 -0.746 -12.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.032 -2.351 -12.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.916 -1.686 -13.395 1.00 0.00 H new ATOM 255 N SER A 113 8.208 -4.627 -7.173 1.00 0.00 N ATOM 256 CA SER A 113 8.798 -4.677 -5.841 1.00 0.00 C ATOM 257 C SER A 113 9.540 -3.382 -5.526 1.00 0.00 C ATOM 258 O SER A 113 9.945 -2.650 -6.429 1.00 0.00 O ATOM 259 CB SER A 113 9.753 -5.867 -5.727 1.00 0.00 C ATOM 260 OG SER A 113 10.852 -5.725 -6.611 1.00 0.00 O ATOM 0 H SER A 113 8.826 -4.944 -7.920 1.00 0.00 H new ATOM 0 HA SER A 113 7.991 -4.798 -5.118 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.115 -5.950 -4.702 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.218 -6.790 -5.952 1.00 0.00 H new ATOM 0 HG SER A 113 11.448 -6.497 -6.518 1.00 0.00 H new ATOM 266 N PHE A 114 9.716 -3.107 -4.238 1.00 0.00 N ATOM 267 CA PHE A 114 10.409 -1.900 -3.802 1.00 0.00 C ATOM 268 C PHE A 114 11.178 -2.152 -2.508 1.00 0.00 C ATOM 269 O PHE A 114 11.009 -3.187 -1.864 1.00 0.00 O ATOM 270 CB PHE A 114 9.411 -0.758 -3.601 1.00 0.00 C ATOM 271 CG PHE A 114 8.697 -0.357 -4.860 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.587 -1.062 -5.298 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.135 0.726 -5.606 1.00 0.00 C ATOM 274 CE1 PHE A 114 6.930 -0.696 -6.457 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.481 1.097 -6.765 1.00 0.00 C ATOM 276 CZ PHE A 114 7.376 0.386 -7.191 1.00 0.00 C ATOM 0 H PHE A 114 9.389 -3.703 -3.478 1.00 0.00 H new ATOM 0 HA PHE A 114 11.121 -1.619 -4.578 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.675 -1.057 -2.855 1.00 0.00 H new ATOM 0 HB3 PHE A 114 9.938 0.108 -3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.232 -1.907 -4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 114 9.998 1.286 -5.277 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.068 -1.256 -6.789 1.00 0.00 H new ATOM 0 HE2 PHE A 114 8.833 1.942 -7.337 1.00 0.00 H new ATOM 0 HZ PHE A 114 6.862 0.675 -8.096 1.00 0.00 H new ATOM 286 N ARG A 115 12.024 -1.197 -2.135 1.00 0.00 N ATOM 287 CA ARG A 115 12.821 -1.315 -0.920 1.00 0.00 C ATOM 288 C ARG A 115 12.059 -0.772 0.286 1.00 0.00 C ATOM 289 O ARG A 115 12.010 -1.407 1.339 1.00 0.00 O ATOM 290 CB ARG A 115 14.146 -0.567 -1.078 1.00 0.00 C ATOM 291 CG ARG A 115 15.139 -1.273 -1.986 1.00 0.00 C ATOM 292 CD ARG A 115 16.550 -0.743 -1.787 1.00 0.00 C ATOM 293 NE ARG A 115 17.355 -0.857 -3.000 1.00 0.00 N ATOM 294 CZ ARG A 115 18.683 -0.832 -3.006 1.00 0.00 C ATOM 295 NH1 ARG A 115 19.352 -0.698 -1.870 1.00 0.00 N ATOM 296 NH2 ARG A 115 19.344 -0.942 -4.152 1.00 0.00 N ATOM 0 H ARG A 115 12.175 -0.334 -2.657 1.00 0.00 H new ATOM 0 HA ARG A 115 13.026 -2.372 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG A 115 13.947 0.428 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.597 -0.433 -0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.120 -2.344 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 115 14.842 -1.139 -3.026 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.504 0.302 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 115 17.033 -1.293 -0.979 1.00 0.00 H new ATOM 0 HE ARG A 115 16.871 -0.962 -3.892 1.00 0.00 H new ATOM 0 HH11 ARG A 115 18.847 -0.614 -0.988 1.00 0.00 H new ATOM 0 HH12 ARG A 115 20.372 -0.679 -1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.832 -1.046 -5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 115 20.364 -0.923 -4.156 1.00 0.00 H new ATOM 310 N ALA A 116 11.466 0.406 0.122 1.00 0.00 N ATOM 311 CA ALA A 116 10.705 1.033 1.196 1.00 0.00 C ATOM 312 C ALA A 116 9.232 1.164 0.821 1.00 0.00 C ATOM 313 O ALA A 116 8.888 1.273 -0.355 1.00 0.00 O ATOM 314 CB ALA A 116 11.290 2.398 1.529 1.00 0.00 C ATOM 0 H ALA A 116 11.498 0.945 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 116 10.773 0.395 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.712 2.855 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.326 2.282 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.251 3.036 0.646 1.00 0.00 H new ATOM 320 N LYS A 117 8.367 1.150 1.829 1.00 0.00 N ATOM 321 CA LYS A 117 6.931 1.268 1.607 1.00 0.00 C ATOM 322 C LYS A 117 6.615 2.462 0.712 1.00 0.00 C ATOM 323 O LYS A 117 6.040 2.307 -0.365 1.00 0.00 O ATOM 324 CB LYS A 117 6.197 1.409 2.943 1.00 0.00 C ATOM 325 CG LYS A 117 4.685 1.344 2.816 1.00 0.00 C ATOM 326 CD LYS A 117 4.179 -0.085 2.907 1.00 0.00 C ATOM 327 CE LYS A 117 2.755 -0.140 3.438 1.00 0.00 C ATOM 328 NZ LYS A 117 2.378 -1.512 3.877 1.00 0.00 N ATOM 0 H LYS A 117 8.636 1.058 2.809 1.00 0.00 H new ATOM 0 HA LYS A 117 6.590 0.362 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.531 0.620 3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.474 2.358 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.227 1.944 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.380 1.779 1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.219 -0.550 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.834 -0.663 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.653 0.550 4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.066 0.195 2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.400 -1.507 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.450 -2.166 3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 3.020 -1.823 4.634 1.00 0.00 H new ATOM 342 N GLY A 118 6.995 3.652 1.165 1.00 0.00 N ATOM 343 CA GLY A 118 6.745 4.855 0.391 1.00 0.00 C ATOM 344 C GLY A 118 6.987 4.651 -1.091 1.00 0.00 C ATOM 345 O GLY A 118 6.070 4.785 -1.900 1.00 0.00 O ATOM 0 H GLY A 118 7.471 3.805 2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 118 5.715 5.176 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.388 5.657 0.754 1.00 0.00 H new ATOM 349 N ASN A 119 8.226 4.330 -1.448 1.00 0.00 N ATOM 350 CA ASN A 119 8.587 4.110 -2.844 1.00 0.00 C ATOM 351 C ASN A 119 7.488 3.347 -3.576 1.00 0.00 C ATOM 352 O ASN A 119 7.008 3.780 -4.625 1.00 0.00 O ATOM 353 CB ASN A 119 9.906 3.341 -2.936 1.00 0.00 C ATOM 354 CG ASN A 119 11.115 4.254 -2.858 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.623 4.718 -3.879 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.581 4.516 -1.643 1.00 0.00 N ATOM 0 H ASN A 119 8.997 4.216 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 119 8.708 5.083 -3.320 1.00 0.00 H new ATOM 0 HB2 ASN A 119 9.954 2.610 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 119 9.934 2.785 -3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.392 5.124 -1.528 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.128 4.109 -0.824 1.00 0.00 H new ATOM 363 N LEU A 120 7.093 2.208 -3.017 1.00 0.00 N ATOM 364 CA LEU A 120 6.049 1.383 -3.616 1.00 0.00 C ATOM 365 C LEU A 120 4.720 2.130 -3.654 1.00 0.00 C ATOM 366 O LEU A 120 4.048 2.172 -4.685 1.00 0.00 O ATOM 367 CB LEU A 120 5.892 0.078 -2.834 1.00 0.00 C ATOM 368 CG LEU A 120 4.598 -0.700 -3.080 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.468 -1.067 -4.550 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.553 -1.948 -2.210 1.00 0.00 C ATOM 0 H LEU A 120 7.480 1.835 -2.150 1.00 0.00 H new ATOM 0 HA LEU A 120 6.344 1.153 -4.640 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.734 -0.571 -3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 120 5.959 0.305 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 120 3.756 -0.063 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.542 -1.620 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.454 -0.158 -5.152 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.315 -1.686 -4.847 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.626 -2.489 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.402 -2.589 -2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.599 -1.661 -1.159 1.00 0.00 H new ATOM 382 N VAL A 121 4.346 2.721 -2.523 1.00 0.00 N ATOM 383 CA VAL A 121 3.098 3.470 -2.428 1.00 0.00 C ATOM 384 C VAL A 121 2.939 4.424 -3.606 1.00 0.00 C ATOM 385 O VAL A 121 1.897 4.451 -4.261 1.00 0.00 O ATOM 386 CB VAL A 121 3.025 4.274 -1.116 1.00 0.00 C ATOM 387 CG1 VAL A 121 1.762 5.119 -1.078 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.089 3.341 0.084 1.00 0.00 C ATOM 0 H VAL A 121 4.889 2.696 -1.660 1.00 0.00 H new ATOM 0 HA VAL A 121 2.288 2.740 -2.444 1.00 0.00 H new ATOM 0 HB VAL A 121 3.883 4.945 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 121 1.727 5.680 -0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 121 1.763 5.813 -1.918 1.00 0.00 H new ATOM 0 HG13 VAL A 121 0.888 4.471 -1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.036 3.925 1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.251 2.645 0.048 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.025 2.784 0.062 1.00 0.00 H new ATOM 398 N THR A 122 3.980 5.207 -3.871 1.00 0.00 N ATOM 399 CA THR A 122 3.956 6.164 -4.970 1.00 0.00 C ATOM 400 C THR A 122 3.713 5.465 -6.303 1.00 0.00 C ATOM 401 O THR A 122 3.047 6.006 -7.187 1.00 0.00 O ATOM 402 CB THR A 122 5.273 6.958 -5.052 1.00 0.00 C ATOM 403 OG1 THR A 122 5.307 7.959 -4.028 1.00 0.00 O ATOM 404 CG2 THR A 122 5.425 7.616 -6.416 1.00 0.00 C ATOM 0 H THR A 122 4.850 5.197 -3.339 1.00 0.00 H new ATOM 0 HA THR A 122 3.136 6.854 -4.770 1.00 0.00 H new ATOM 0 HB THR A 122 6.100 6.262 -4.907 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.148 8.458 -4.086 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.363 8.171 -6.450 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.429 6.850 -7.191 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.593 8.299 -6.585 1.00 0.00 H new ATOM 412 N HIS A 123 4.257 4.260 -6.442 1.00 0.00 N ATOM 413 CA HIS A 123 4.098 3.486 -7.668 1.00 0.00 C ATOM 414 C HIS A 123 2.643 3.068 -7.861 1.00 0.00 C ATOM 415 O HIS A 123 2.075 3.244 -8.938 1.00 0.00 O ATOM 416 CB HIS A 123 4.996 2.250 -7.635 1.00 0.00 C ATOM 417 CG HIS A 123 4.519 1.139 -8.520 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.839 1.053 -9.858 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.743 0.064 -8.250 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.278 -0.026 -10.374 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.608 -0.644 -9.419 1.00 0.00 N ATOM 0 H HIS A 123 4.812 3.799 -5.721 1.00 0.00 H new ATOM 0 HA HIS A 123 4.391 4.116 -8.508 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.004 2.535 -7.935 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.060 1.885 -6.610 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.310 -0.190 -7.294 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.354 -0.348 -11.402 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.076 -1.507 -9.531 1.00 0.00 H new ATOM 429 N GLN A 124 2.048 2.512 -6.810 1.00 0.00 N ATOM 430 CA GLN A 124 0.660 2.067 -6.866 1.00 0.00 C ATOM 431 C GLN A 124 -0.243 3.169 -7.408 1.00 0.00 C ATOM 432 O GLN A 124 -1.215 2.898 -8.114 1.00 0.00 O ATOM 433 CB GLN A 124 0.184 1.637 -5.477 1.00 0.00 C ATOM 434 CG GLN A 124 1.251 0.926 -4.661 1.00 0.00 C ATOM 435 CD GLN A 124 0.667 -0.068 -3.677 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.056 0.307 -2.754 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.978 -1.345 -3.869 1.00 0.00 N ATOM 0 H GLN A 124 2.505 2.359 -5.911 1.00 0.00 H new ATOM 0 HA GLN A 124 0.605 1.213 -7.541 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.154 2.517 -4.929 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.678 0.978 -5.585 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.932 0.407 -5.335 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.841 1.665 -4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.581 -1.612 -4.647 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.614 -2.059 -3.238 1.00 0.00 H new ATOM 446 N ARG A 125 0.083 4.413 -7.072 1.00 0.00 N ATOM 447 CA ARG A 125 -0.701 5.557 -7.524 1.00 0.00 C ATOM 448 C ARG A 125 -0.930 5.497 -9.031 1.00 0.00 C ATOM 449 O ARG A 125 -1.858 6.117 -9.553 1.00 0.00 O ATOM 450 CB ARG A 125 0.005 6.863 -7.156 1.00 0.00 C ATOM 451 CG ARG A 125 0.263 7.017 -5.666 1.00 0.00 C ATOM 452 CD ARG A 125 0.843 8.385 -5.339 1.00 0.00 C ATOM 453 NE ARG A 125 0.056 9.466 -5.926 1.00 0.00 N ATOM 454 CZ ARG A 125 0.231 9.915 -7.164 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.161 9.378 -7.942 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.524 10.903 -7.626 1.00 0.00 N ATOM 0 H ARG A 125 0.884 4.655 -6.489 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.669 5.523 -7.025 1.00 0.00 H new ATOM 0 HB2 ARG A 125 0.955 6.915 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.599 7.702 -7.500 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.668 6.875 -5.118 1.00 0.00 H new ATOM 0 HG3 ARG A 125 0.951 6.240 -5.333 1.00 0.00 H new ATOM 0 HD2 ARG A 125 0.884 8.512 -4.257 1.00 0.00 H new ATOM 0 HD3 ARG A 125 1.868 8.442 -5.706 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.668 9.900 -5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.744 8.618 -7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.293 9.724 -8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -1.240 11.319 -7.030 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -0.388 11.247 -8.577 1.00 0.00 H new ATOM 470 N ILE A 126 -0.079 4.749 -9.725 1.00 0.00 N ATOM 471 CA ILE A 126 -0.190 4.608 -11.172 1.00 0.00 C ATOM 472 C ILE A 126 -1.393 3.752 -11.550 1.00 0.00 C ATOM 473 O ILE A 126 -2.037 3.984 -12.574 1.00 0.00 O ATOM 474 CB ILE A 126 1.081 3.983 -11.775 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.082 2.468 -11.562 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.323 4.611 -11.161 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.380 1.802 -11.962 1.00 0.00 C ATOM 0 H ILE A 126 0.695 4.231 -9.309 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.320 5.611 -11.578 1.00 0.00 H new ATOM 0 HB ILE A 126 1.091 4.180 -12.847 1.00 0.00 H new ATOM 0 HG12 ILE A 126 0.884 2.257 -10.511 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.266 2.028 -12.135 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.213 4.158 -11.598 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.325 5.683 -11.361 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.321 4.443 -10.084 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.308 0.729 -11.784 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.570 1.982 -13.020 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.198 2.214 -11.371 1.00 0.00 H new ATOM 489 N HIS A 127 -1.693 2.761 -10.717 1.00 0.00 N ATOM 490 CA HIS A 127 -2.822 1.870 -10.962 1.00 0.00 C ATOM 491 C HIS A 127 -4.144 2.575 -10.674 1.00 0.00 C ATOM 492 O HIS A 127 -4.952 2.796 -11.576 1.00 0.00 O ATOM 493 CB HIS A 127 -2.703 0.612 -10.102 1.00 0.00 C ATOM 494 CG HIS A 127 -1.563 -0.277 -10.495 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.614 -1.132 -11.575 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.337 -0.440 -9.946 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.469 -1.784 -11.673 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.324 -1.381 -10.696 1.00 0.00 N ATOM 0 H HIS A 127 -1.170 2.554 -9.866 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.805 1.584 -12.014 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.582 0.905 -9.059 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.633 0.047 -10.168 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.050 0.075 -9.079 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.223 -2.521 -12.424 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.273 -1.715 -10.527 1.00 0.00 H new ATOM 506 N THR A 128 -4.358 2.926 -9.409 1.00 0.00 N ATOM 507 CA THR A 128 -5.582 3.604 -9.001 1.00 0.00 C ATOM 508 C THR A 128 -5.576 5.063 -9.443 1.00 0.00 C ATOM 509 O THR A 128 -6.563 5.563 -9.981 1.00 0.00 O ATOM 510 CB THR A 128 -5.775 3.543 -7.474 1.00 0.00 C ATOM 511 OG1 THR A 128 -6.960 4.255 -7.102 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.574 4.134 -6.752 1.00 0.00 C ATOM 0 H THR A 128 -3.699 2.752 -8.650 1.00 0.00 H new ATOM 0 HA THR A 128 -6.408 3.084 -9.486 1.00 0.00 H new ATOM 0 HB THR A 128 -5.874 2.497 -7.184 1.00 0.00 H new ATOM 0 HG1 THR A 128 -7.077 4.210 -6.130 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.734 4.080 -5.675 1.00 0.00 H new ATOM 0 HG22 THR A 128 -3.678 3.571 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 128 -4.448 5.175 -7.048 1.00 0.00 H new