USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 173 ASN : amide:sc=-0.00992 X(o=-0.0099,f=-0.084) USER MOD Single : A 174 ASN : amide:sc= -0.703 K(o=-0.7,f=-2.1!) USER MOD Single : A 177 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 186 GLN : amide:sc= -0.287 K(o=-0.29,f=-0.82) USER MOD Single : A 187 HIS : no HD1:sc= -1.32 X(o=-1.3,f=-0.92) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 191 THR OG1 : rot 180:sc=0.000989 USER MOD Single : A 192 THR OG1 : rot 147:sc= 0.322 USER MOD Single : A 193 THR OG1 : rot -93:sc= 0.657 USER MOD Single : A 194 LYS NZ :NH3+ 166:sc= -0.0456 (180deg=-0.344) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.291 -1.499 0.935 1.00 0.00 N ATOM 2 CA ASN A 173 16.394 -2.115 1.898 1.00 0.00 C ATOM 3 C ASN A 173 15.380 -1.076 2.382 1.00 0.00 C ATOM 4 O ASN A 173 14.173 -1.276 2.260 1.00 0.00 O ATOM 5 CB ASN A 173 17.162 -2.629 3.117 1.00 0.00 C ATOM 6 CG ASN A 173 16.542 -3.921 3.652 1.00 0.00 C ATOM 7 OD1 ASN A 173 16.456 -4.928 2.967 1.00 0.00 O ATOM 8 ND2 ASN A 173 16.116 -3.838 4.908 1.00 0.00 N ATOM 0 HA ASN A 173 15.896 -2.951 1.407 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.203 -2.806 2.847 1.00 0.00 H new ATOM 0 HB3 ASN A 173 17.160 -1.870 3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 173 15.686 -4.648 5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 173 16.219 -2.965 5.425 1.00 0.00 H new ATOM 15 N ASN A 174 15.909 0.014 2.920 1.00 0.00 N ATOM 16 CA ASN A 174 15.065 1.085 3.422 1.00 0.00 C ATOM 17 C ASN A 174 14.187 1.611 2.286 1.00 0.00 C ATOM 18 O ASN A 174 12.961 1.559 2.370 1.00 0.00 O ATOM 19 CB ASN A 174 15.909 2.249 3.947 1.00 0.00 C ATOM 20 CG ASN A 174 15.029 3.456 4.280 1.00 0.00 C ATOM 21 OD1 ASN A 174 13.814 3.370 4.355 1.00 0.00 O ATOM 22 ND2 ASN A 174 15.708 4.583 4.475 1.00 0.00 N ATOM 0 H ASN A 174 16.911 0.178 3.019 1.00 0.00 H new ATOM 0 HA ASN A 174 14.457 0.685 4.234 1.00 0.00 H new ATOM 0 HB2 ASN A 174 16.455 1.935 4.837 1.00 0.00 H new ATOM 0 HB3 ASN A 174 16.652 2.530 3.200 1.00 0.00 H new ATOM 0 HD21 ASN A 174 15.212 5.445 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 174 16.725 4.586 4.397 1.00 0.00 H new ATOM 29 N PHE A 175 14.848 2.107 1.250 1.00 0.00 N ATOM 30 CA PHE A 175 14.142 2.643 0.098 1.00 0.00 C ATOM 31 C PHE A 175 12.966 1.744 -0.291 1.00 0.00 C ATOM 32 O PHE A 175 11.894 2.235 -0.639 1.00 0.00 O ATOM 33 CB PHE A 175 15.142 2.685 -1.059 1.00 0.00 C ATOM 34 CG PHE A 175 14.495 2.874 -2.433 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.900 4.055 -2.747 1.00 0.00 C ATOM 36 CD2 PHE A 175 14.515 1.860 -3.339 1.00 0.00 C ATOM 37 CE1 PHE A 175 13.300 4.231 -4.022 1.00 0.00 C ATOM 38 CE2 PHE A 175 13.915 2.035 -4.614 1.00 0.00 C ATOM 39 CZ PHE A 175 13.320 3.217 -4.929 1.00 0.00 C ATOM 0 H PHE A 175 15.865 2.149 1.184 1.00 0.00 H new ATOM 0 HA PHE A 175 13.747 3.632 0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.848 3.497 -0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 175 15.716 1.759 -1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 175 13.884 4.860 -2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 175 14.987 0.922 -3.089 1.00 0.00 H new ATOM 0 HE1 PHE A 175 12.828 5.170 -4.272 1.00 0.00 H new ATOM 0 HE2 PHE A 175 13.931 1.230 -5.334 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.864 3.351 -5.899 1.00 0.00 H new ATOM 49 N VAL A 176 13.208 0.443 -0.218 1.00 0.00 N ATOM 50 CA VAL A 176 12.183 -0.529 -0.559 1.00 0.00 C ATOM 51 C VAL A 176 11.068 -0.475 0.488 1.00 0.00 C ATOM 52 O VAL A 176 9.888 -0.431 0.141 1.00 0.00 O ATOM 53 CB VAL A 176 12.805 -1.919 -0.698 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.787 -3.011 -0.364 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.388 -2.122 -2.097 1.00 0.00 C ATOM 0 H VAL A 176 14.099 0.040 0.072 1.00 0.00 H new ATOM 0 HA VAL A 176 11.736 -0.290 -1.524 1.00 0.00 H new ATOM 0 HB VAL A 176 13.623 -1.993 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.255 -3.990 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.441 -2.884 0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.939 -2.938 -1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.824 -3.118 -2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.597 -2.018 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.159 -1.374 -2.282 1.00 0.00 H new ATOM 65 N HIS A 177 11.479 -0.480 1.746 1.00 0.00 N ATOM 66 CA HIS A 177 10.530 -0.432 2.845 1.00 0.00 C ATOM 67 C HIS A 177 9.506 0.676 2.591 1.00 0.00 C ATOM 68 O HIS A 177 8.358 0.576 3.020 1.00 0.00 O ATOM 69 CB HIS A 177 11.256 -0.273 4.183 1.00 0.00 C ATOM 70 CG HIS A 177 10.448 -0.723 5.377 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.607 0.125 6.077 1.00 0.00 N ATOM 72 CD2 HIS A 177 10.359 -1.941 5.985 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.045 -0.560 7.061 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.512 -1.841 7.003 1.00 0.00 N ATOM 0 H HIS A 177 12.458 -0.517 2.030 1.00 0.00 H new ATOM 0 HA HIS A 177 9.986 -1.375 2.902 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.185 -0.842 4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.528 0.774 4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.888 -2.835 5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.341 -0.173 7.783 1.00 0.00 H new ATOM 0 HE2 HIS A 177 9.253 -2.597 7.637 1.00 0.00 H new ATOM 83 N ASP A 178 9.960 1.708 1.895 1.00 0.00 N ATOM 84 CA ASP A 178 9.098 2.834 1.578 1.00 0.00 C ATOM 85 C ASP A 178 8.146 2.440 0.447 1.00 0.00 C ATOM 86 O ASP A 178 6.960 2.763 0.488 1.00 0.00 O ATOM 87 CB ASP A 178 9.915 4.040 1.109 1.00 0.00 C ATOM 88 CG ASP A 178 9.309 5.403 1.446 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.225 5.404 2.068 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.942 6.414 1.071 1.00 0.00 O ATOM 0 H ASP A 178 10.914 1.788 1.542 1.00 0.00 H new ATOM 0 HA ASP A 178 8.548 3.100 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.909 3.981 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.044 3.974 0.029 1.00 0.00 H new ATOM 95 N CYS A 179 8.702 1.747 -0.536 1.00 0.00 N ATOM 96 CA CYS A 179 7.917 1.306 -1.676 1.00 0.00 C ATOM 97 C CYS A 179 6.871 0.304 -1.181 1.00 0.00 C ATOM 98 O CYS A 179 5.715 0.352 -1.597 1.00 0.00 O ATOM 99 CB CYS A 179 8.800 0.711 -2.775 1.00 0.00 C ATOM 100 SG CYS A 179 8.340 1.419 -4.399 1.00 0.00 S ATOM 0 H CYS A 179 9.686 1.480 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 179 7.415 2.162 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.849 0.918 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.687 -0.373 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 179 9.097 0.909 -5.325 1.00 0.00 H new ATOM 106 N VAL A 180 7.316 -0.580 -0.300 1.00 0.00 N ATOM 107 CA VAL A 180 6.434 -1.591 0.256 1.00 0.00 C ATOM 108 C VAL A 180 5.132 -0.930 0.714 1.00 0.00 C ATOM 109 O VAL A 180 4.095 -1.077 0.069 1.00 0.00 O ATOM 110 CB VAL A 180 7.147 -2.349 1.378 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.182 -2.673 2.520 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.812 -3.618 0.845 1.00 0.00 C ATOM 0 H VAL A 180 8.276 -0.617 0.042 1.00 0.00 H new ATOM 0 HA VAL A 180 6.174 -2.330 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 180 7.930 -1.702 1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.714 -3.212 3.304 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.776 -1.747 2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.367 -3.292 2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.312 -4.138 1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.055 -4.270 0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.544 -3.352 0.083 1.00 0.00 H new ATOM 122 N ASN A 181 5.229 -0.215 1.826 1.00 0.00 N ATOM 123 CA ASN A 181 4.072 0.469 2.379 1.00 0.00 C ATOM 124 C ASN A 181 3.387 1.276 1.274 1.00 0.00 C ATOM 125 O ASN A 181 2.165 1.229 1.133 1.00 0.00 O ATOM 126 CB ASN A 181 4.484 1.440 3.487 1.00 0.00 C ATOM 127 CG ASN A 181 3.410 1.520 4.574 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.750 2.529 4.757 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.272 0.402 5.281 1.00 0.00 N ATOM 0 H ASN A 181 6.091 -0.095 2.359 1.00 0.00 H new ATOM 0 HA ASN A 181 3.400 -0.284 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.428 1.117 3.926 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.652 2.430 3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.580 0.354 6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.858 -0.407 5.075 1.00 0.00 H new ATOM 136 N ILE A 182 4.202 1.996 0.519 1.00 0.00 N ATOM 137 CA ILE A 182 3.690 2.812 -0.569 1.00 0.00 C ATOM 138 C ILE A 182 2.806 1.951 -1.474 1.00 0.00 C ATOM 139 O ILE A 182 1.867 2.453 -2.089 1.00 0.00 O ATOM 140 CB ILE A 182 4.838 3.503 -1.308 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.430 4.634 -0.464 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.388 3.990 -2.687 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.854 4.966 -0.915 1.00 0.00 C ATOM 0 H ILE A 182 5.214 2.032 0.639 1.00 0.00 H new ATOM 0 HA ILE A 182 3.063 3.615 -0.180 1.00 0.00 H new ATOM 0 HB ILE A 182 5.631 2.773 -1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.802 5.521 -0.547 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.436 4.344 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.223 4.477 -3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.052 3.140 -3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.569 4.700 -2.573 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.252 5.773 -0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.485 4.083 -0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.841 5.279 -1.959 1.00 0.00 H new ATOM 155 N THR A 183 3.138 0.669 -1.525 1.00 0.00 N ATOM 156 CA THR A 183 2.386 -0.266 -2.344 1.00 0.00 C ATOM 157 C THR A 183 1.189 -0.814 -1.566 1.00 0.00 C ATOM 158 O THR A 183 0.110 -0.997 -2.127 1.00 0.00 O ATOM 159 CB THR A 183 3.349 -1.354 -2.823 1.00 0.00 C ATOM 160 OG1 THR A 183 2.988 -1.561 -4.187 1.00 0.00 O ATOM 161 CG2 THR A 183 3.083 -2.707 -2.158 1.00 0.00 C ATOM 0 H THR A 183 3.917 0.256 -1.013 1.00 0.00 H new ATOM 0 HA THR A 183 1.965 0.226 -3.221 1.00 0.00 H new ATOM 0 HB THR A 183 4.375 -1.045 -2.620 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.565 -2.251 -4.577 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.794 -3.443 -2.533 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.197 -2.610 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.068 -3.032 -2.388 1.00 0.00 H new ATOM 169 N ILE A 184 1.419 -1.060 -0.284 1.00 0.00 N ATOM 170 CA ILE A 184 0.373 -1.583 0.577 1.00 0.00 C ATOM 171 C ILE A 184 -0.647 -0.479 0.862 1.00 0.00 C ATOM 172 O ILE A 184 -1.753 -0.755 1.326 1.00 0.00 O ATOM 173 CB ILE A 184 0.977 -2.202 1.839 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.181 -3.431 2.283 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.098 -1.163 2.955 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.100 -4.635 2.491 1.00 0.00 C ATOM 0 H ILE A 184 2.315 -0.906 0.179 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.162 -2.391 0.078 1.00 0.00 H new ATOM 0 HB ILE A 184 1.986 -2.541 1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.349 -3.210 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.573 -3.670 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.530 -1.629 3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.740 -0.347 2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.110 -0.772 3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.508 -5.494 2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.610 -4.869 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.838 -4.401 3.259 1.00 0.00 H new ATOM 188 N LYS A 185 -0.240 0.748 0.571 1.00 0.00 N ATOM 189 CA LYS A 185 -1.105 1.895 0.790 1.00 0.00 C ATOM 190 C LYS A 185 -2.538 1.531 0.395 1.00 0.00 C ATOM 191 O LYS A 185 -3.433 1.519 1.238 1.00 0.00 O ATOM 192 CB LYS A 185 -0.560 3.124 0.060 1.00 0.00 C ATOM 193 CG LYS A 185 -1.127 4.413 0.658 1.00 0.00 C ATOM 194 CD LYS A 185 -0.018 5.441 0.895 1.00 0.00 C ATOM 195 CE LYS A 185 -0.495 6.555 1.831 1.00 0.00 C ATOM 196 NZ LYS A 185 0.527 7.622 1.929 1.00 0.00 N ATOM 0 H LYS A 185 0.677 0.973 0.185 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.123 2.162 1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.528 3.137 0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.816 3.066 -0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.877 4.830 -0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.630 4.191 1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.854 4.948 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.295 5.870 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.431 6.973 1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.698 6.145 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.188 8.370 2.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.411 7.222 2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.700 8.024 0.986 1.00 0.00 H new ATOM 210 N GLN A 186 -2.708 1.242 -0.887 1.00 0.00 N ATOM 211 CA GLN A 186 -4.017 0.878 -1.404 1.00 0.00 C ATOM 212 C GLN A 186 -4.586 -0.307 -0.622 1.00 0.00 C ATOM 213 O GLN A 186 -5.775 -0.336 -0.307 1.00 0.00 O ATOM 214 CB GLN A 186 -3.949 0.565 -2.900 1.00 0.00 C ATOM 215 CG GLN A 186 -4.503 1.726 -3.728 1.00 0.00 C ATOM 216 CD GLN A 186 -6.013 1.869 -3.529 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.487 2.604 -2.680 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.741 1.126 -4.359 1.00 0.00 N ATOM 0 H GLN A 186 -1.962 1.252 -1.583 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.686 1.729 -1.275 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.916 0.369 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.517 -0.341 -3.112 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -4.005 2.652 -3.441 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.286 1.561 -4.783 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.281 0.531 -5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.759 1.151 -4.306 1.00 0.00 H new ATOM 227 N HIS A 187 -3.710 -1.258 -0.330 1.00 0.00 N ATOM 228 CA HIS A 187 -4.111 -2.443 0.409 1.00 0.00 C ATOM 229 C HIS A 187 -5.118 -2.056 1.493 1.00 0.00 C ATOM 230 O HIS A 187 -6.318 -2.271 1.336 1.00 0.00 O ATOM 231 CB HIS A 187 -2.888 -3.173 0.970 1.00 0.00 C ATOM 232 CG HIS A 187 -2.917 -4.669 0.762 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.088 -5.405 0.773 1.00 0.00 N ATOM 234 CD2 HIS A 187 -1.906 -5.557 0.537 1.00 0.00 C ATOM 235 CE1 HIS A 187 -3.785 -6.678 0.564 1.00 0.00 C ATOM 236 NE2 HIS A 187 -2.432 -6.769 0.419 1.00 0.00 N ATOM 0 H HIS A 187 -2.725 -1.232 -0.592 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.605 -3.145 -0.263 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.990 -2.769 0.502 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.812 -2.966 2.038 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -0.856 -5.314 0.467 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -4.486 -7.498 0.517 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -1.910 -7.628 0.248 1.00 0.00 H new ATOM 245 N THR A 188 -4.592 -1.491 2.571 1.00 0.00 N ATOM 246 CA THR A 188 -5.431 -1.072 3.681 1.00 0.00 C ATOM 247 C THR A 188 -6.743 -0.480 3.163 1.00 0.00 C ATOM 248 O THR A 188 -7.783 -0.610 3.806 1.00 0.00 O ATOM 249 CB THR A 188 -4.623 -0.099 4.542 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.213 -0.883 5.660 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.492 1.000 5.156 1.00 0.00 C ATOM 0 H THR A 188 -3.596 -1.314 2.699 1.00 0.00 H new ATOM 0 HA THR A 188 -5.717 -1.920 4.304 1.00 0.00 H new ATOM 0 HB THR A 188 -3.838 0.355 3.937 1.00 0.00 H new ATOM 0 HG1 THR A 188 -3.681 -0.330 6.270 1.00 0.00 H new ATOM 0 HG21 THR A 188 -4.870 1.663 5.757 1.00 0.00 H new ATOM 0 HG22 THR A 188 -5.970 1.573 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.257 0.549 5.788 1.00 0.00 H new ATOM 259 N VAL A 189 -6.651 0.159 2.006 1.00 0.00 N ATOM 260 CA VAL A 189 -7.819 0.772 1.395 1.00 0.00 C ATOM 261 C VAL A 189 -8.447 -0.212 0.405 1.00 0.00 C ATOM 262 O VAL A 189 -8.751 0.153 -0.729 1.00 0.00 O ATOM 263 CB VAL A 189 -7.434 2.105 0.750 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.676 2.941 0.436 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.459 2.882 1.638 1.00 0.00 C ATOM 0 H VAL A 189 -5.786 0.266 1.476 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.571 0.998 2.151 1.00 0.00 H new ATOM 0 HB VAL A 189 -6.930 1.889 -0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.374 3.883 -0.022 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.319 2.393 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.221 3.144 1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.201 3.825 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -6.926 3.082 2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.555 2.292 1.788 1.00 0.00 H new ATOM 275 N THR A 190 -8.624 -1.439 0.872 1.00 0.00 N ATOM 276 CA THR A 190 -9.209 -2.478 0.042 1.00 0.00 C ATOM 277 C THR A 190 -10.706 -2.226 -0.150 1.00 0.00 C ATOM 278 O THR A 190 -11.099 -1.377 -0.949 1.00 0.00 O ATOM 279 CB THR A 190 -8.899 -3.830 0.686 1.00 0.00 C ATOM 280 OG1 THR A 190 -8.830 -3.542 2.080 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.497 -4.337 0.341 1.00 0.00 C ATOM 0 H THR A 190 -8.373 -1.737 1.815 1.00 0.00 H new ATOM 0 HA THR A 190 -8.778 -2.473 -0.959 1.00 0.00 H new ATOM 0 HB THR A 190 -9.639 -4.563 0.364 1.00 0.00 H new ATOM 0 HG1 THR A 190 -8.634 -4.365 2.575 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.329 -5.300 0.824 1.00 0.00 H new ATOM 0 HG22 THR A 190 -7.407 -4.452 -0.739 1.00 0.00 H new ATOM 0 HG23 THR A 190 -6.754 -3.621 0.692 1.00 0.00 H new ATOM 289 N THR A 191 -11.501 -2.979 0.594 1.00 0.00 N ATOM 290 CA THR A 191 -12.946 -2.847 0.516 1.00 0.00 C ATOM 291 C THR A 191 -13.394 -1.517 1.124 1.00 0.00 C ATOM 292 O THR A 191 -14.438 -0.981 0.753 1.00 0.00 O ATOM 293 CB THR A 191 -13.570 -4.067 1.198 1.00 0.00 C ATOM 294 OG1 THR A 191 -13.121 -3.977 2.548 1.00 0.00 O ATOM 295 CG2 THR A 191 -12.977 -5.385 0.695 1.00 0.00 C ATOM 0 H THR A 191 -11.172 -3.683 1.254 1.00 0.00 H new ATOM 0 HA THR A 191 -13.285 -2.826 -0.520 1.00 0.00 H new ATOM 0 HB THR A 191 -14.647 -4.066 1.030 1.00 0.00 H new ATOM 0 HG1 THR A 191 -13.481 -4.729 3.063 1.00 0.00 H new ATOM 0 HG21 THR A 191 -13.454 -6.219 1.210 1.00 0.00 H new ATOM 0 HG22 THR A 191 -13.149 -5.475 -0.378 1.00 0.00 H new ATOM 0 HG23 THR A 191 -11.905 -5.401 0.893 1.00 0.00 H new ATOM 303 N THR A 192 -12.584 -1.021 2.047 1.00 0.00 N ATOM 304 CA THR A 192 -12.884 0.237 2.709 1.00 0.00 C ATOM 305 C THR A 192 -13.432 1.252 1.704 1.00 0.00 C ATOM 306 O THR A 192 -14.424 1.926 1.975 1.00 0.00 O ATOM 307 CB THR A 192 -11.615 0.711 3.421 1.00 0.00 C ATOM 308 OG1 THR A 192 -10.911 -0.492 3.715 1.00 0.00 O ATOM 309 CG2 THR A 192 -11.906 1.319 4.794 1.00 0.00 C ATOM 0 H THR A 192 -11.719 -1.468 2.352 1.00 0.00 H new ATOM 0 HA THR A 192 -13.667 0.113 3.457 1.00 0.00 H new ATOM 0 HB THR A 192 -11.104 1.447 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 192 -9.946 -0.324 3.677 1.00 0.00 H new ATOM 0 HG21 THR A 192 -10.972 1.639 5.256 1.00 0.00 H new ATOM 0 HG22 THR A 192 -12.567 2.178 4.679 1.00 0.00 H new ATOM 0 HG23 THR A 192 -12.387 0.574 5.427 1.00 0.00 H new ATOM 317 N THR A 193 -12.761 1.328 0.564 1.00 0.00 N ATOM 318 CA THR A 193 -13.169 2.248 -0.484 1.00 0.00 C ATOM 319 C THR A 193 -14.691 2.238 -0.641 1.00 0.00 C ATOM 320 O THR A 193 -15.337 3.279 -0.534 1.00 0.00 O ATOM 321 CB THR A 193 -12.423 1.868 -1.764 1.00 0.00 C ATOM 322 OG1 THR A 193 -12.892 0.556 -2.062 1.00 0.00 O ATOM 323 CG2 THR A 193 -10.922 1.684 -1.535 1.00 0.00 C ATOM 0 H THR A 193 -11.938 0.768 0.343 1.00 0.00 H new ATOM 0 HA THR A 193 -12.907 3.276 -0.232 1.00 0.00 H new ATOM 0 HB THR A 193 -12.583 2.638 -2.519 1.00 0.00 H new ATOM 0 HG1 THR A 193 -12.286 -0.105 -1.668 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.441 1.415 -2.475 1.00 0.00 H new ATOM 0 HG22 THR A 193 -10.494 2.614 -1.161 1.00 0.00 H new ATOM 0 HG23 THR A 193 -10.760 0.891 -0.805 1.00 0.00 H new ATOM 331 N LYS A 194 -15.220 1.050 -0.892 1.00 0.00 N ATOM 332 CA LYS A 194 -16.654 0.889 -1.065 1.00 0.00 C ATOM 333 C LYS A 194 -17.200 2.070 -1.871 1.00 0.00 C ATOM 334 O LYS A 194 -17.612 3.078 -1.299 1.00 0.00 O ATOM 335 CB LYS A 194 -17.338 0.700 0.289 1.00 0.00 C ATOM 336 CG LYS A 194 -17.301 -0.768 0.722 1.00 0.00 C ATOM 337 CD LYS A 194 -18.663 -1.433 0.520 1.00 0.00 C ATOM 338 CE LYS A 194 -19.529 -1.303 1.775 1.00 0.00 C ATOM 339 NZ LYS A 194 -20.253 -0.012 1.773 1.00 0.00 N ATOM 0 H LYS A 194 -14.681 0.189 -0.980 1.00 0.00 H new ATOM 0 HA LYS A 194 -16.871 -0.015 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -16.844 1.317 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -18.372 1.039 0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -16.543 -1.301 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -17.012 -0.834 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -19.173 -0.975 -0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -18.525 -2.487 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -20.242 -2.126 1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -18.904 -1.375 2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -21.005 -0.034 2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -19.589 0.759 1.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -20.674 0.148 0.836 1.00 0.00 H new ATOM 353 N GLY A 195 -17.186 1.905 -3.185 1.00 0.00 N ATOM 354 CA GLY A 195 -17.676 2.944 -4.075 1.00 0.00 C ATOM 355 C GLY A 195 -18.921 3.619 -3.496 1.00 0.00 C ATOM 356 O GLY A 195 -20.031 3.110 -3.640 1.00 0.00 O ATOM 0 H GLY A 195 -16.843 1.067 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -16.896 3.688 -4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -17.911 2.513 -5.048 1.00 0.00 H new TER 360 GLY A 195