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 X(o=0,f=0) USER MOD Single : A 174 ASN : amide:sc= 0.438 K(o=0.44,f=-5!) USER MOD Single : A 177 HIS : no HD1:sc= -0.413 X(o=-0.41,f=-0.14) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc=-0.00418 X(o=-0.0042,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 150:sc= -0.985 (180deg=-2.64!) USER MOD Single : A 186 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.21) USER MOD Single : A 187 HIS : no HD1:sc= -2.13! X(o=-2.1!,f=-2.5) USER MOD Single : A 188 THR OG1 : rot 180:sc= 0 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 180:sc= 0 USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 17.080 -0.800 1.948 1.00 0.00 N ATOM 2 CA ASN A 173 16.262 -1.351 3.015 1.00 0.00 C ATOM 3 C ASN A 173 15.002 -0.499 3.179 1.00 0.00 C ATOM 4 O ASN A 173 13.886 -1.013 3.104 1.00 0.00 O ATOM 5 CB ASN A 173 17.015 -1.343 4.347 1.00 0.00 C ATOM 6 CG ASN A 173 17.122 -2.755 4.925 1.00 0.00 C ATOM 7 OD1 ASN A 173 17.942 -3.561 4.517 1.00 0.00 O ATOM 8 ND2 ASN A 173 16.250 -3.009 5.897 1.00 0.00 N ATOM 0 HA ASN A 173 16.010 -2.378 2.750 1.00 0.00 H new ATOM 0 HB2 ASN A 173 18.013 -0.929 4.202 1.00 0.00 H new ATOM 0 HB3 ASN A 173 16.500 -0.694 5.056 1.00 0.00 H new ATOM 0 HD21 ASN A 173 16.241 -3.924 6.348 1.00 0.00 H new ATOM 0 HD22 ASN A 173 15.590 -2.289 6.191 1.00 0.00 H new ATOM 15 N ASN A 174 15.222 0.788 3.399 1.00 0.00 N ATOM 16 CA ASN A 174 14.117 1.717 3.573 1.00 0.00 C ATOM 17 C ASN A 174 13.279 1.753 2.294 1.00 0.00 C ATOM 18 O ASN A 174 12.052 1.737 2.352 1.00 0.00 O ATOM 19 CB ASN A 174 14.628 3.134 3.844 1.00 0.00 C ATOM 20 CG ASN A 174 15.811 3.473 2.937 1.00 0.00 C ATOM 21 OD1 ASN A 174 16.832 2.804 2.927 1.00 0.00 O ATOM 22 ND2 ASN A 174 15.620 4.549 2.178 1.00 0.00 N ATOM 0 H ASN A 174 16.148 1.210 3.461 1.00 0.00 H new ATOM 0 HA ASN A 174 13.522 1.379 4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 174 13.824 3.852 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 174 14.929 3.223 4.888 1.00 0.00 H new ATOM 0 HD21 ASN A 174 16.352 4.859 1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 174 14.741 5.064 2.235 1.00 0.00 H new ATOM 29 N PHE A 175 13.978 1.799 1.168 1.00 0.00 N ATOM 30 CA PHE A 175 13.313 1.837 -0.124 1.00 0.00 C ATOM 31 C PHE A 175 12.178 0.814 -0.186 1.00 0.00 C ATOM 32 O PHE A 175 11.074 1.133 -0.624 1.00 0.00 O ATOM 33 CB PHE A 175 14.363 1.481 -1.177 1.00 0.00 C ATOM 34 CG PHE A 175 13.783 1.202 -2.564 1.00 0.00 C ATOM 35 CD1 PHE A 175 13.586 2.226 -3.438 1.00 0.00 C ATOM 36 CD2 PHE A 175 13.463 -0.070 -2.925 1.00 0.00 C ATOM 37 CE1 PHE A 175 13.047 1.966 -4.726 1.00 0.00 C ATOM 38 CE2 PHE A 175 12.924 -0.329 -4.213 1.00 0.00 C ATOM 39 CZ PHE A 175 12.727 0.694 -5.086 1.00 0.00 C ATOM 0 H PHE A 175 14.997 1.811 1.124 1.00 0.00 H new ATOM 0 HA PHE A 175 12.885 2.825 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 175 15.079 2.299 -1.252 1.00 0.00 H new ATOM 0 HB3 PHE A 175 14.915 0.603 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 175 13.839 3.236 -3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 175 13.619 -0.883 -2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 175 12.891 2.779 -5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 175 12.671 -1.339 -4.499 1.00 0.00 H new ATOM 0 HZ PHE A 175 12.316 0.497 -6.065 1.00 0.00 H new ATOM 49 N VAL A 176 12.488 -0.395 0.258 1.00 0.00 N ATOM 50 CA VAL A 176 11.508 -1.467 0.258 1.00 0.00 C ATOM 51 C VAL A 176 10.392 -1.133 1.250 1.00 0.00 C ATOM 52 O VAL A 176 9.225 -1.050 0.872 1.00 0.00 O ATOM 53 CB VAL A 176 12.192 -2.803 0.556 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.230 -3.770 1.249 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.766 -3.421 -0.720 1.00 0.00 C ATOM 0 H VAL A 176 13.405 -0.656 0.621 1.00 0.00 H new ATOM 0 HA VAL A 176 11.050 -1.564 -0.726 1.00 0.00 H new ATOM 0 HB VAL A 176 13.021 -2.610 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.742 -4.711 1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.891 -3.334 2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.371 -3.954 0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.247 -4.370 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.961 -3.592 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.500 -2.742 -1.155 1.00 0.00 H new ATOM 65 N HIS A 177 10.791 -0.950 2.500 1.00 0.00 N ATOM 66 CA HIS A 177 9.840 -0.626 3.549 1.00 0.00 C ATOM 67 C HIS A 177 8.918 0.500 3.077 1.00 0.00 C ATOM 68 O HIS A 177 7.720 0.484 3.355 1.00 0.00 O ATOM 69 CB HIS A 177 10.564 -0.292 4.855 1.00 0.00 C ATOM 70 CG HIS A 177 9.859 -0.790 6.094 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.929 -0.136 7.311 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.070 -1.885 6.291 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.212 -0.815 8.193 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.680 -1.899 7.558 1.00 0.00 N ATOM 0 H HIS A 177 11.760 -1.020 2.810 1.00 0.00 H new ATOM 0 HA HIS A 177 9.216 -1.495 3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.566 -0.720 4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.682 0.789 4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.807 -2.617 5.542 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.073 -0.556 9.232 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.081 -2.604 7.987 1.00 0.00 H new ATOM 83 N ASP A 178 9.513 1.451 2.372 1.00 0.00 N ATOM 84 CA ASP A 178 8.760 2.582 1.858 1.00 0.00 C ATOM 85 C ASP A 178 7.888 2.121 0.688 1.00 0.00 C ATOM 86 O ASP A 178 6.770 2.603 0.515 1.00 0.00 O ATOM 87 CB ASP A 178 9.696 3.680 1.346 1.00 0.00 C ATOM 88 CG ASP A 178 9.148 5.103 1.467 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.526 5.385 2.513 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.366 5.878 0.510 1.00 0.00 O ATOM 0 H ASP A 178 10.507 1.461 2.145 1.00 0.00 H new ATOM 0 HA ASP A 178 8.150 2.977 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.636 3.621 1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.925 3.483 0.299 1.00 0.00 H new ATOM 95 N CYS A 179 8.434 1.193 -0.086 1.00 0.00 N ATOM 96 CA CYS A 179 7.720 0.663 -1.234 1.00 0.00 C ATOM 97 C CYS A 179 6.498 -0.107 -0.726 1.00 0.00 C ATOM 98 O CYS A 179 5.409 0.013 -1.284 1.00 0.00 O ATOM 99 CB CYS A 179 8.623 -0.212 -2.107 1.00 0.00 C ATOM 100 SG CYS A 179 8.441 0.259 -3.865 1.00 0.00 S ATOM 0 H CYS A 179 9.362 0.796 0.060 1.00 0.00 H new ATOM 0 HA CYS A 179 7.392 1.483 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.662 -0.099 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.363 -1.262 -1.975 1.00 0.00 H new ATOM 0 HG CYS A 179 9.213 -0.488 -4.597 1.00 0.00 H new ATOM 106 N VAL A 180 6.721 -0.881 0.326 1.00 0.00 N ATOM 107 CA VAL A 180 5.653 -1.669 0.915 1.00 0.00 C ATOM 108 C VAL A 180 4.415 -0.788 1.097 1.00 0.00 C ATOM 109 O VAL A 180 3.440 -0.922 0.361 1.00 0.00 O ATOM 110 CB VAL A 180 6.131 -2.305 2.222 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.020 -2.300 3.273 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.652 -3.724 1.981 1.00 0.00 C ATOM 0 H VAL A 180 7.626 -0.979 0.786 1.00 0.00 H new ATOM 0 HA VAL A 180 5.374 -2.489 0.253 1.00 0.00 H new ATOM 0 HB VAL A 180 6.956 -1.705 2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.386 -2.758 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 180 4.715 -1.273 3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.165 -2.866 2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 180 6.986 -4.154 2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.854 -4.339 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.488 -3.691 1.282 1.00 0.00 H new ATOM 122 N ASN A 181 4.496 0.094 2.082 1.00 0.00 N ATOM 123 CA ASN A 181 3.395 0.997 2.371 1.00 0.00 C ATOM 124 C ASN A 181 2.943 1.674 1.075 1.00 0.00 C ATOM 125 O ASN A 181 1.748 1.746 0.791 1.00 0.00 O ATOM 126 CB ASN A 181 3.822 2.091 3.351 1.00 0.00 C ATOM 127 CG ASN A 181 2.663 2.488 4.269 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.666 3.048 3.845 1.00 0.00 O ATOM 129 ND2 ASN A 181 2.850 2.167 5.545 1.00 0.00 N ATOM 0 H ASN A 181 5.307 0.203 2.690 1.00 0.00 H new ATOM 0 HA ASN A 181 2.587 0.413 2.812 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.662 1.740 3.951 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.168 2.964 2.798 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.134 2.389 6.237 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.709 1.698 5.832 1.00 0.00 H new ATOM 136 N ILE A 182 3.923 2.153 0.322 1.00 0.00 N ATOM 137 CA ILE A 182 3.641 2.822 -0.937 1.00 0.00 C ATOM 138 C ILE A 182 2.742 1.928 -1.793 1.00 0.00 C ATOM 139 O ILE A 182 1.946 2.424 -2.589 1.00 0.00 O ATOM 140 CB ILE A 182 4.943 3.229 -1.630 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.592 4.420 -0.921 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.710 3.504 -3.117 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.086 4.500 -1.242 1.00 0.00 C ATOM 0 H ILE A 182 4.913 2.091 0.560 1.00 0.00 H new ATOM 0 HA ILE A 182 3.096 3.750 -0.763 1.00 0.00 H new ATOM 0 HB ILE A 182 5.641 2.395 -1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.100 5.343 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.452 4.327 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.651 3.791 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.325 2.604 -3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.987 4.312 -3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.524 5.355 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.579 3.585 -0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.221 4.617 -2.317 1.00 0.00 H new ATOM 155 N THR A 183 2.899 0.627 -1.601 1.00 0.00 N ATOM 156 CA THR A 183 2.110 -0.340 -2.346 1.00 0.00 C ATOM 157 C THR A 183 0.778 -0.601 -1.639 1.00 0.00 C ATOM 158 O THR A 183 -0.253 -0.754 -2.290 1.00 0.00 O ATOM 159 CB THR A 183 2.958 -1.601 -2.528 1.00 0.00 C ATOM 160 OG1 THR A 183 2.708 -1.996 -3.874 1.00 0.00 O ATOM 161 CG2 THR A 183 2.445 -2.777 -1.694 1.00 0.00 C ATOM 0 H THR A 183 3.561 0.219 -0.940 1.00 0.00 H new ATOM 0 HA THR A 183 1.848 0.040 -3.334 1.00 0.00 H new ATOM 0 HB THR A 183 3.991 -1.386 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.220 -2.806 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.082 -3.646 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.464 -2.510 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.423 -3.014 -1.990 1.00 0.00 H new ATOM 169 N ILE A 184 0.845 -0.642 -0.317 1.00 0.00 N ATOM 170 CA ILE A 184 -0.343 -0.880 0.485 1.00 0.00 C ATOM 171 C ILE A 184 -1.221 0.373 0.475 1.00 0.00 C ATOM 172 O ILE A 184 -2.387 0.323 0.862 1.00 0.00 O ATOM 173 CB ILE A 184 0.044 -1.349 1.889 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.957 -2.379 2.418 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.199 -0.161 2.841 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.322 -3.252 3.503 1.00 0.00 C ATOM 0 H ILE A 184 1.703 -0.514 0.219 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.936 -1.688 0.056 1.00 0.00 H new ATOM 0 HB ILE A 184 1.014 -1.843 1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.831 -1.868 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.306 -3.007 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.474 -0.522 3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 184 0.977 0.505 2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.744 0.382 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -1.054 -3.976 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.537 -3.780 3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.004 -2.623 4.332 1.00 0.00 H new ATOM 188 N LYS A 185 -0.625 1.470 0.028 1.00 0.00 N ATOM 189 CA LYS A 185 -1.338 2.734 -0.038 1.00 0.00 C ATOM 190 C LYS A 185 -2.784 2.478 -0.466 1.00 0.00 C ATOM 191 O LYS A 185 -3.716 2.732 0.297 1.00 0.00 O ATOM 192 CB LYS A 185 -0.595 3.722 -0.940 1.00 0.00 C ATOM 193 CG LYS A 185 -1.020 5.162 -0.644 1.00 0.00 C ATOM 194 CD LYS A 185 -0.291 5.708 0.585 1.00 0.00 C ATOM 195 CE LYS A 185 1.019 6.391 0.187 1.00 0.00 C ATOM 196 NZ LYS A 185 2.177 5.549 0.564 1.00 0.00 N ATOM 0 H LYS A 185 0.343 1.509 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.375 3.202 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.480 3.618 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.796 3.487 -1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.807 5.792 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.097 5.200 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.932 6.419 1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.085 4.895 1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 185 1.029 6.574 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 185 1.093 7.362 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 2.959 5.716 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 2.484 5.793 1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.902 4.546 0.531 1.00 0.00 H new ATOM 210 N GLN A 186 -2.927 1.979 -1.685 1.00 0.00 N ATOM 211 CA GLN A 186 -4.243 1.686 -2.224 1.00 0.00 C ATOM 212 C GLN A 186 -4.838 0.457 -1.533 1.00 0.00 C ATOM 213 O GLN A 186 -6.039 0.409 -1.271 1.00 0.00 O ATOM 214 CB GLN A 186 -4.184 1.487 -3.740 1.00 0.00 C ATOM 215 CG GLN A 186 -4.544 2.778 -4.477 1.00 0.00 C ATOM 216 CD GLN A 186 -6.029 3.109 -4.308 1.00 0.00 C ATOM 217 OE1 GLN A 186 -6.896 2.524 -4.935 1.00 0.00 O ATOM 218 NE2 GLN A 186 -6.270 4.077 -3.429 1.00 0.00 N ATOM 0 H GLN A 186 -2.152 1.770 -2.315 1.00 0.00 H new ATOM 0 HA GLN A 186 -4.892 2.540 -2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.183 1.166 -4.029 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -4.871 0.693 -4.033 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.939 3.600 -4.095 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.309 2.674 -5.536 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.496 4.525 -2.939 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.229 4.372 -3.245 1.00 0.00 H new ATOM 227 N HIS A 187 -3.971 -0.506 -1.258 1.00 0.00 N ATOM 228 CA HIS A 187 -4.396 -1.731 -0.602 1.00 0.00 C ATOM 229 C HIS A 187 -5.431 -1.404 0.476 1.00 0.00 C ATOM 230 O HIS A 187 -6.582 -1.826 0.384 1.00 0.00 O ATOM 231 CB HIS A 187 -3.192 -2.500 -0.054 1.00 0.00 C ATOM 232 CG HIS A 187 -3.528 -3.874 0.473 1.00 0.00 C ATOM 233 ND1 HIS A 187 -4.828 -4.336 0.586 1.00 0.00 N ATOM 234 CD2 HIS A 187 -2.722 -4.882 0.916 1.00 0.00 C ATOM 235 CE1 HIS A 187 -4.793 -5.566 1.077 1.00 0.00 C ATOM 236 NE2 HIS A 187 -3.487 -5.902 1.280 1.00 0.00 N ATOM 0 H HIS A 187 -2.976 -0.463 -1.477 1.00 0.00 H new ATOM 0 HA HIS A 187 -4.874 -2.389 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.446 -2.597 -0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.735 -1.917 0.746 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.643 -4.854 0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -5.649 -6.193 1.281 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.153 -6.792 1.651 1.00 0.00 H new ATOM 245 N THR A 188 -4.983 -0.654 1.473 1.00 0.00 N ATOM 246 CA THR A 188 -5.857 -0.266 2.568 1.00 0.00 C ATOM 247 C THR A 188 -7.103 0.442 2.030 1.00 0.00 C ATOM 248 O THR A 188 -8.183 0.326 2.607 1.00 0.00 O ATOM 249 CB THR A 188 -5.044 0.592 3.539 1.00 0.00 C ATOM 250 OG1 THR A 188 -4.701 -0.307 4.592 1.00 0.00 O ATOM 251 CG2 THR A 188 -5.892 1.663 4.227 1.00 0.00 C ATOM 0 H THR A 188 -4.027 -0.305 1.545 1.00 0.00 H new ATOM 0 HA THR A 188 -6.224 -1.138 3.110 1.00 0.00 H new ATOM 0 HB THR A 188 -4.224 1.068 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 188 -4.170 0.166 5.266 1.00 0.00 H new ATOM 0 HG21 THR A 188 -5.266 2.243 4.905 1.00 0.00 H new ATOM 0 HG22 THR A 188 -6.323 2.325 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 188 -6.693 1.186 4.792 1.00 0.00 H new ATOM 259 N VAL A 189 -6.911 1.158 0.933 1.00 0.00 N ATOM 260 CA VAL A 189 -8.006 1.883 0.311 1.00 0.00 C ATOM 261 C VAL A 189 -8.508 1.099 -0.903 1.00 0.00 C ATOM 262 O VAL A 189 -8.890 1.687 -1.913 1.00 0.00 O ATOM 263 CB VAL A 189 -7.560 3.305 -0.038 1.00 0.00 C ATOM 264 CG1 VAL A 189 -8.763 4.243 -0.157 1.00 0.00 C ATOM 265 CG2 VAL A 189 -6.552 3.831 0.986 1.00 0.00 C ATOM 0 H VAL A 189 -6.013 1.252 0.458 1.00 0.00 H new ATOM 0 HA VAL A 189 -8.842 1.979 1.003 1.00 0.00 H new ATOM 0 HB VAL A 189 -7.064 3.272 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -8.418 5.247 -0.406 1.00 0.00 H new ATOM 0 HG12 VAL A 189 -9.429 3.883 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -9.300 4.268 0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -6.252 4.843 0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -7.010 3.842 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -5.675 3.184 0.999 1.00 0.00 H new ATOM 275 N THR A 190 -8.490 -0.220 -0.764 1.00 0.00 N ATOM 276 CA THR A 190 -8.940 -1.091 -1.837 1.00 0.00 C ATOM 277 C THR A 190 -10.095 -1.971 -1.360 1.00 0.00 C ATOM 278 O THR A 190 -11.164 -1.984 -1.970 1.00 0.00 O ATOM 279 CB THR A 190 -7.732 -1.888 -2.334 1.00 0.00 C ATOM 280 OG1 THR A 190 -7.655 -1.573 -3.722 1.00 0.00 O ATOM 281 CG2 THR A 190 -7.978 -3.399 -2.309 1.00 0.00 C ATOM 0 H THR A 190 -8.171 -0.705 0.075 1.00 0.00 H new ATOM 0 HA THR A 190 -9.336 -0.517 -2.675 1.00 0.00 H new ATOM 0 HB THR A 190 -6.863 -1.650 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 190 -6.897 -2.047 -4.123 1.00 0.00 H new ATOM 0 HG21 THR A 190 -7.091 -3.918 -2.671 1.00 0.00 H new ATOM 0 HG22 THR A 190 -8.193 -3.716 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 190 -8.826 -3.640 -2.950 1.00 0.00 H new ATOM 289 N THR A 191 -9.843 -2.688 -0.274 1.00 0.00 N ATOM 290 CA THR A 191 -10.849 -3.570 0.291 1.00 0.00 C ATOM 291 C THR A 191 -10.921 -3.393 1.809 1.00 0.00 C ATOM 292 O THR A 191 -11.607 -4.150 2.494 1.00 0.00 O ATOM 293 CB THR A 191 -10.520 -5.001 -0.139 1.00 0.00 C ATOM 294 OG1 THR A 191 -11.378 -5.234 -1.253 1.00 0.00 O ATOM 295 CG2 THR A 191 -10.960 -6.039 0.895 1.00 0.00 C ATOM 0 H THR A 191 -8.956 -2.676 0.229 1.00 0.00 H new ATOM 0 HA THR A 191 -11.844 -3.325 -0.081 1.00 0.00 H new ATOM 0 HB THR A 191 -9.447 -5.092 -0.309 1.00 0.00 H new ATOM 0 HG1 THR A 191 -11.230 -6.140 -1.596 1.00 0.00 H new ATOM 0 HG21 THR A 191 -10.703 -7.037 0.541 1.00 0.00 H new ATOM 0 HG22 THR A 191 -10.453 -5.848 1.841 1.00 0.00 H new ATOM 0 HG23 THR A 191 -12.038 -5.972 1.041 1.00 0.00 H new ATOM 303 N THR A 192 -10.202 -2.390 2.290 1.00 0.00 N ATOM 304 CA THR A 192 -10.176 -2.104 3.714 1.00 0.00 C ATOM 305 C THR A 192 -11.092 -0.923 4.039 1.00 0.00 C ATOM 306 O THR A 192 -11.892 -0.991 4.971 1.00 0.00 O ATOM 307 CB THR A 192 -8.719 -1.873 4.124 1.00 0.00 C ATOM 308 OG1 THR A 192 -8.408 -2.994 4.946 1.00 0.00 O ATOM 309 CG2 THR A 192 -8.556 -0.670 5.055 1.00 0.00 C ATOM 0 H THR A 192 -9.633 -1.765 1.719 1.00 0.00 H new ATOM 0 HA THR A 192 -10.563 -2.943 4.292 1.00 0.00 H new ATOM 0 HB THR A 192 -8.110 -1.726 3.232 1.00 0.00 H new ATOM 0 HG1 THR A 192 -7.480 -2.926 5.255 1.00 0.00 H new ATOM 0 HG21 THR A 192 -7.504 -0.551 5.315 1.00 0.00 H new ATOM 0 HG22 THR A 192 -8.909 0.230 4.552 1.00 0.00 H new ATOM 0 HG23 THR A 192 -9.138 -0.831 5.962 1.00 0.00 H new ATOM 317 N THR A 193 -10.945 0.133 3.252 1.00 0.00 N ATOM 318 CA THR A 193 -11.750 1.328 3.443 1.00 0.00 C ATOM 319 C THR A 193 -12.959 1.312 2.506 1.00 0.00 C ATOM 320 O THR A 193 -14.100 1.394 2.957 1.00 0.00 O ATOM 321 CB THR A 193 -10.843 2.544 3.246 1.00 0.00 C ATOM 322 OG1 THR A 193 -10.926 3.243 4.486 1.00 0.00 O ATOM 323 CG2 THR A 193 -11.406 3.533 2.223 1.00 0.00 C ATOM 0 H THR A 193 -10.280 0.186 2.480 1.00 0.00 H new ATOM 0 HA THR A 193 -12.162 1.372 4.451 1.00 0.00 H new ATOM 0 HB THR A 193 -9.855 2.213 2.926 1.00 0.00 H new ATOM 0 HG1 THR A 193 -10.366 4.046 4.447 1.00 0.00 H new ATOM 0 HG21 THR A 193 -10.725 4.378 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 193 -11.516 3.036 1.259 1.00 0.00 H new ATOM 0 HG23 THR A 193 -12.379 3.891 2.560 1.00 0.00 H new ATOM 331 N LYS A 194 -12.668 1.206 1.217 1.00 0.00 N ATOM 332 CA LYS A 194 -13.716 1.177 0.213 1.00 0.00 C ATOM 333 C LYS A 194 -14.674 2.348 0.449 1.00 0.00 C ATOM 334 O LYS A 194 -14.468 3.148 1.360 1.00 0.00 O ATOM 335 CB LYS A 194 -14.406 -0.188 0.196 1.00 0.00 C ATOM 336 CG LYS A 194 -14.668 -0.652 -1.239 1.00 0.00 C ATOM 337 CD LYS A 194 -16.073 -1.242 -1.377 1.00 0.00 C ATOM 338 CE LYS A 194 -16.105 -2.334 -2.448 1.00 0.00 C ATOM 339 NZ LYS A 194 -16.136 -3.674 -1.820 1.00 0.00 N ATOM 0 H LYS A 194 -11.720 1.139 0.846 1.00 0.00 H new ATOM 0 HA LYS A 194 -13.293 1.306 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -13.784 -0.920 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -15.348 -0.130 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -14.554 0.189 -1.923 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -13.927 -1.398 -1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -16.393 -1.656 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -16.779 -0.453 -1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -16.981 -2.203 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -15.229 -2.247 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -16.157 -4.404 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -15.287 -3.802 -1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -16.985 -3.759 -1.225 1.00 0.00 H new ATOM 353 N GLY A 195 -15.699 2.409 -0.387 1.00 0.00 N ATOM 354 CA GLY A 195 -16.689 3.468 -0.281 1.00 0.00 C ATOM 355 C GLY A 195 -16.032 4.798 0.093 1.00 0.00 C ATOM 356 O GLY A 195 -16.020 5.182 1.262 1.00 0.00 O ATOM 0 H GLY A 195 -15.866 1.743 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 195 -17.217 3.573 -1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 195 -17.432 3.202 0.470 1.00 0.00 H new TER 360 GLY A 195