USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 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 173 ASN : amide:sc= -0.257 K(o=-11,f=-10) USER MOD Set 1.2: A 177 HIS : no HD1:sc= -6.57! C(o=-11!,f=-15!) USER MOD Set 1.3: A 187 HIS : no HD1:sc= -4.49! C(o=-11!,f=-10!) USER MOD Single : A 174 ASN : amide:sc= -0.677 K(o=-0.68,f=-2.3!) USER MOD Single : A 178 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.12) USER MOD Single : A 179 CYS SG : rot -15:sc= 0.409 USER MOD Single : A 181 ASN : amide:sc= -6.26! C(o=-6.3!,f=-13!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -125:sc= -0.465! (180deg=-4.67!) USER MOD Single : A 186 GLN : amide:sc= -2.91! C(o=-2.9!,f=-2.4!) USER MOD Single : A 188 THR OG1 : rot 100:sc= -3.04 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 180:sc= -1.52 USER MOD Single : A 192 THR OG1 : rot -1:sc= 0.65 USER MOD Single : A 193 THR OG1 : rot 30:sc= 0.729 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 4.065 -7.930 -0.258 1.00 0.00 N ATOM 2 CA ASN A 173 2.806 -7.293 0.088 1.00 0.00 C ATOM 3 C ASN A 173 2.167 -6.715 -1.176 1.00 0.00 C ATOM 4 O ASN A 173 2.811 -5.979 -1.922 1.00 0.00 O ATOM 5 CB ASN A 173 3.025 -6.143 1.075 1.00 0.00 C ATOM 6 CG ASN A 173 4.299 -6.358 1.894 1.00 0.00 C ATOM 7 OD1 ASN A 173 5.173 -5.509 1.964 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.356 -7.537 2.507 1.00 0.00 N ATOM 0 HA ASN A 173 2.162 -8.044 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.093 -5.201 0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.168 -6.065 1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 173 5.167 -7.776 3.078 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.589 -8.202 2.406 1.00 0.00 H new ATOM 15 N ASN A 174 0.906 -7.071 -1.379 1.00 0.00 N ATOM 16 CA ASN A 174 0.172 -6.598 -2.539 1.00 0.00 C ATOM 17 C ASN A 174 -1.091 -7.442 -2.718 1.00 0.00 C ATOM 18 O ASN A 174 -2.203 -6.921 -2.660 1.00 0.00 O ATOM 19 CB ASN A 174 1.012 -6.728 -3.812 1.00 0.00 C ATOM 20 CG ASN A 174 0.134 -6.625 -5.061 1.00 0.00 C ATOM 21 OD1 ASN A 174 -0.949 -6.063 -5.046 1.00 0.00 O ATOM 22 ND2 ASN A 174 0.659 -7.199 -6.140 1.00 0.00 N ATOM 0 H ASN A 174 0.375 -7.682 -0.759 1.00 0.00 H new ATOM 0 HA ASN A 174 -0.077 -5.549 -2.376 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.772 -5.947 -3.832 1.00 0.00 H new ATOM 0 HB3 ASN A 174 1.537 -7.683 -3.810 1.00 0.00 H new ATOM 0 HD21 ASN A 174 0.150 -7.185 -7.024 1.00 0.00 H new ATOM 0 HD22 ASN A 174 1.571 -7.653 -6.084 1.00 0.00 H new ATOM 29 N PHE A 175 -0.877 -8.732 -2.932 1.00 0.00 N ATOM 30 CA PHE A 175 -1.983 -9.653 -3.119 1.00 0.00 C ATOM 31 C PHE A 175 -2.803 -9.796 -1.835 1.00 0.00 C ATOM 32 O PHE A 175 -3.982 -9.447 -1.804 1.00 0.00 O ATOM 33 CB PHE A 175 -1.379 -11.013 -3.478 1.00 0.00 C ATOM 34 CG PHE A 175 -2.150 -11.771 -4.560 1.00 0.00 C ATOM 35 CD1 PHE A 175 -2.014 -11.418 -5.866 1.00 0.00 C ATOM 36 CD2 PHE A 175 -2.971 -12.800 -4.216 1.00 0.00 C ATOM 37 CE1 PHE A 175 -2.729 -12.122 -6.870 1.00 0.00 C ATOM 38 CE2 PHE A 175 -3.686 -13.504 -5.220 1.00 0.00 C ATOM 39 CZ PHE A 175 -3.550 -13.150 -6.526 1.00 0.00 C ATOM 0 H PHE A 175 0.047 -9.161 -2.980 1.00 0.00 H new ATOM 0 HA PHE A 175 -2.645 -9.282 -3.901 1.00 0.00 H new ATOM 0 HB2 PHE A 175 -0.352 -10.866 -3.814 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.335 -11.628 -2.579 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -1.362 -10.602 -6.140 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -3.079 -13.081 -3.179 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -2.621 -11.841 -7.907 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -4.338 -14.321 -4.947 1.00 0.00 H new ATOM 0 HZ PHE A 175 -4.094 -13.685 -7.290 1.00 0.00 H new ATOM 49 N VAL A 176 -2.144 -10.308 -0.805 1.00 0.00 N ATOM 50 CA VAL A 176 -2.797 -10.500 0.479 1.00 0.00 C ATOM 51 C VAL A 176 -3.169 -9.137 1.066 1.00 0.00 C ATOM 52 O VAL A 176 -4.302 -8.932 1.498 1.00 0.00 O ATOM 53 CB VAL A 176 -1.899 -11.324 1.404 1.00 0.00 C ATOM 54 CG1 VAL A 176 -2.432 -11.314 2.838 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.746 -12.756 0.886 1.00 0.00 C ATOM 0 H VAL A 176 -1.166 -10.595 -0.834 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.721 -11.065 0.357 1.00 0.00 H new ATOM 0 HB VAL A 176 -0.912 -10.862 1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -1.775 -11.907 3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -2.466 -10.289 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.436 -11.739 2.856 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.103 -13.320 1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.726 -13.231 0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.300 -12.737 -0.108 1.00 0.00 H new ATOM 65 N HIS A 177 -2.194 -8.240 1.063 1.00 0.00 N ATOM 66 CA HIS A 177 -2.405 -6.902 1.589 1.00 0.00 C ATOM 67 C HIS A 177 -3.519 -6.211 0.801 1.00 0.00 C ATOM 68 O HIS A 177 -4.067 -5.204 1.248 1.00 0.00 O ATOM 69 CB HIS A 177 -1.098 -6.108 1.591 1.00 0.00 C ATOM 70 CG HIS A 177 -0.022 -6.696 2.472 1.00 0.00 C ATOM 71 ND1 HIS A 177 0.578 -5.988 3.499 1.00 0.00 N ATOM 72 CD2 HIS A 177 0.554 -7.932 2.469 1.00 0.00 C ATOM 73 CE1 HIS A 177 1.474 -6.771 4.079 1.00 0.00 C ATOM 74 NE2 HIS A 177 1.458 -7.976 3.440 1.00 0.00 N ATOM 0 H HIS A 177 -1.255 -8.414 0.704 1.00 0.00 H new ATOM 0 HA HIS A 177 -2.727 -6.962 2.629 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -0.722 -6.044 0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.305 -5.089 1.919 1.00 0.00 H new ATOM 0 HD2 HIS A 177 0.315 -8.738 1.791 1.00 0.00 H new ATOM 0 HE1 HIS A 177 2.107 -6.503 4.912 1.00 0.00 H new ATOM 0 HE2 HIS A 177 2.044 -8.778 3.670 1.00 0.00 H new ATOM 83 N ASN A 178 -3.822 -6.779 -0.357 1.00 0.00 N ATOM 84 CA ASN A 178 -4.861 -6.230 -1.211 1.00 0.00 C ATOM 85 C ASN A 178 -6.123 -5.989 -0.381 1.00 0.00 C ATOM 86 O ASN A 178 -6.698 -4.902 -0.420 1.00 0.00 O ATOM 87 CB ASN A 178 -5.216 -7.200 -2.340 1.00 0.00 C ATOM 88 CG ASN A 178 -6.142 -6.536 -3.362 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.883 -5.454 -3.861 1.00 0.00 O ATOM 90 ND2 ASN A 178 -7.233 -7.243 -3.643 1.00 0.00 N ATOM 0 H ASN A 178 -3.366 -7.614 -0.724 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.489 -5.299 -1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -4.305 -7.537 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.700 -8.084 -1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.914 -6.885 -4.313 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -7.389 -8.143 -3.189 1.00 0.00 H new ATOM 97 N CYS A 179 -6.518 -7.021 0.352 1.00 0.00 N ATOM 98 CA CYS A 179 -7.701 -6.935 1.190 1.00 0.00 C ATOM 99 C CYS A 179 -7.664 -5.600 1.937 1.00 0.00 C ATOM 100 O CYS A 179 -8.709 -5.053 2.289 1.00 0.00 O ATOM 101 CB CYS A 179 -7.803 -8.123 2.148 1.00 0.00 C ATOM 102 SG CYS A 179 -9.187 -7.867 3.318 1.00 0.00 S ATOM 0 H CYS A 179 -6.039 -7.921 0.382 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.595 -6.977 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.958 -9.043 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -6.869 -8.239 2.697 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.554 -6.620 3.290 1.00 0.00 H new ATOM 108 N VAL A 180 -6.452 -5.116 2.159 1.00 0.00 N ATOM 109 CA VAL A 180 -6.265 -3.855 2.858 1.00 0.00 C ATOM 110 C VAL A 180 -5.983 -2.749 1.841 1.00 0.00 C ATOM 111 O VAL A 180 -6.308 -1.586 2.076 1.00 0.00 O ATOM 112 CB VAL A 180 -5.160 -3.998 3.908 1.00 0.00 C ATOM 113 CG1 VAL A 180 -4.569 -2.635 4.269 1.00 0.00 C ATOM 114 CG2 VAL A 180 -5.679 -4.719 5.154 1.00 0.00 C ATOM 0 H VAL A 180 -5.588 -5.574 1.867 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.172 -3.578 3.395 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.363 -4.605 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -3.786 -2.764 5.017 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.146 -2.174 3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -5.353 -1.994 4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -4.875 -4.808 5.884 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -6.502 -4.150 5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.031 -5.713 4.879 1.00 0.00 H new ATOM 124 N ASN A 181 -5.380 -3.149 0.730 1.00 0.00 N ATOM 125 CA ASN A 181 -5.051 -2.205 -0.324 1.00 0.00 C ATOM 126 C ASN A 181 -6.342 -1.635 -0.914 1.00 0.00 C ATOM 127 O ASN A 181 -6.321 -0.597 -1.574 1.00 0.00 O ATOM 128 CB ASN A 181 -4.276 -2.890 -1.453 1.00 0.00 C ATOM 129 CG ASN A 181 -3.506 -1.866 -2.289 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.675 -0.665 -2.157 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.652 -2.406 -3.154 1.00 0.00 N ATOM 0 H ASN A 181 -5.111 -4.114 0.538 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.436 -1.416 0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.582 -3.618 -1.033 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.967 -3.440 -2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.090 -1.806 -3.758 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.559 -3.420 -3.214 1.00 0.00 H new ATOM 138 N ILE A 182 -7.434 -2.338 -0.654 1.00 0.00 N ATOM 139 CA ILE A 182 -8.732 -1.913 -1.150 1.00 0.00 C ATOM 140 C ILE A 182 -9.095 -0.564 -0.528 1.00 0.00 C ATOM 141 O ILE A 182 -9.492 0.363 -1.234 1.00 0.00 O ATOM 142 CB ILE A 182 -9.780 -3.002 -0.910 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.637 -4.135 -1.929 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.191 -2.413 -0.903 1.00 0.00 C ATOM 145 CD1 ILE A 182 -9.088 -5.401 -1.270 1.00 0.00 C ATOM 0 H ILE A 182 -7.447 -3.199 -0.107 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.697 -1.768 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.606 -3.432 0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -10.606 -4.347 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.972 -3.823 -2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.916 -3.208 -0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.271 -1.670 -0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.393 -1.940 -1.864 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.997 -6.190 -2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -8.108 -5.192 -0.841 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -9.768 -5.725 -0.482 1.00 0.00 H new ATOM 157 N THR A 183 -8.948 -0.494 0.787 1.00 0.00 N ATOM 158 CA THR A 183 -9.255 0.727 1.512 1.00 0.00 C ATOM 159 C THR A 183 -8.170 1.778 1.270 1.00 0.00 C ATOM 160 O THR A 183 -8.473 2.924 0.944 1.00 0.00 O ATOM 161 CB THR A 183 -9.435 0.367 2.988 1.00 0.00 C ATOM 162 OG1 THR A 183 -10.848 0.275 3.153 1.00 0.00 O ATOM 163 CG2 THR A 183 -9.025 1.507 3.922 1.00 0.00 C ATOM 0 H THR A 183 -8.620 -1.264 1.370 1.00 0.00 H new ATOM 0 HA THR A 183 -10.182 1.176 1.157 1.00 0.00 H new ATOM 0 HB THR A 183 -8.848 -0.522 3.219 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.054 0.043 4.083 1.00 0.00 H new ATOM 0 HG21 THR A 183 -9.172 1.200 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 183 -7.974 1.749 3.761 1.00 0.00 H new ATOM 0 HG23 THR A 183 -9.636 2.385 3.714 1.00 0.00 H new ATOM 171 N ILE A 184 -6.928 1.349 1.440 1.00 0.00 N ATOM 172 CA ILE A 184 -5.796 2.239 1.245 1.00 0.00 C ATOM 173 C ILE A 184 -5.776 2.721 -0.207 1.00 0.00 C ATOM 174 O ILE A 184 -5.545 3.900 -0.470 1.00 0.00 O ATOM 175 CB ILE A 184 -4.498 1.559 1.685 1.00 0.00 C ATOM 176 CG1 ILE A 184 -4.271 1.731 3.188 1.00 0.00 C ATOM 177 CG2 ILE A 184 -3.309 2.063 0.864 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.073 0.701 3.986 1.00 0.00 C ATOM 0 H ILE A 184 -6.681 0.397 1.711 1.00 0.00 H new ATOM 0 HA ILE A 184 -5.894 3.124 1.874 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.591 0.490 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -3.210 1.625 3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -4.562 2.737 3.490 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -2.399 1.564 1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.477 1.846 -0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -3.203 3.139 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -4.893 0.846 5.051 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.135 0.826 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.762 -0.304 3.699 1.00 0.00 H new ATOM 190 N LYS A 185 -6.022 1.785 -1.111 1.00 0.00 N ATOM 191 CA LYS A 185 -6.035 2.099 -2.530 1.00 0.00 C ATOM 192 C LYS A 185 -4.616 1.969 -3.090 1.00 0.00 C ATOM 193 O LYS A 185 -4.421 1.424 -4.175 1.00 0.00 O ATOM 194 CB LYS A 185 -6.668 3.472 -2.768 1.00 0.00 C ATOM 195 CG LYS A 185 -7.653 3.426 -3.937 1.00 0.00 C ATOM 196 CD LYS A 185 -7.037 2.720 -5.147 1.00 0.00 C ATOM 197 CE LYS A 185 -7.568 1.290 -5.276 1.00 0.00 C ATOM 198 NZ LYS A 185 -6.480 0.312 -5.049 1.00 0.00 N ATOM 0 H LYS A 185 -6.214 0.808 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.658 1.388 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.184 3.800 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.888 4.205 -2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.561 2.906 -3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.944 4.440 -4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.265 3.280 -6.054 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -5.952 2.701 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.369 1.126 -4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.997 1.143 -6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.417 -0.332 -5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.578 0.817 -4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.680 -0.237 -4.189 1.00 0.00 H new ATOM 212 N GLN A 186 -3.663 2.481 -2.325 1.00 0.00 N ATOM 213 CA GLN A 186 -2.270 2.429 -2.730 1.00 0.00 C ATOM 214 C GLN A 186 -1.424 1.761 -1.645 1.00 0.00 C ATOM 215 O GLN A 186 -0.794 2.442 -0.838 1.00 0.00 O ATOM 216 CB GLN A 186 -1.741 3.827 -3.055 1.00 0.00 C ATOM 217 CG GLN A 186 -1.862 4.754 -1.843 1.00 0.00 C ATOM 218 CD GLN A 186 -0.488 5.050 -1.240 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.420 5.527 -1.902 1.00 0.00 O ATOM 220 NE2 GLN A 186 -0.386 4.741 0.050 1.00 0.00 N ATOM 0 H GLN A 186 -3.829 2.934 -1.426 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.199 1.829 -3.637 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.698 3.762 -3.365 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.298 4.245 -3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.341 5.687 -2.141 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.502 4.293 -1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -1.185 4.345 0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 186 0.492 4.901 0.545 1.00 0.00 H new ATOM 229 N HIS A 187 -1.439 0.436 -1.659 1.00 0.00 N ATOM 230 CA HIS A 187 -0.682 -0.331 -0.685 1.00 0.00 C ATOM 231 C HIS A 187 0.724 -0.603 -1.225 1.00 0.00 C ATOM 232 O HIS A 187 1.677 0.084 -0.859 1.00 0.00 O ATOM 233 CB HIS A 187 -1.428 -1.611 -0.303 1.00 0.00 C ATOM 234 CG HIS A 187 -0.862 -2.314 0.909 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.370 -2.946 0.902 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.372 -2.477 2.164 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.581 -3.462 2.103 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.499 -3.171 2.883 1.00 0.00 N ATOM 0 H HIS A 187 -1.964 -0.126 -2.330 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.575 0.246 0.233 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.473 -1.367 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.409 -2.297 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.324 -2.105 2.513 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.455 -4.016 2.411 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.617 -3.442 3.859 1.00 0.00 H new ATOM 247 N THR A 188 0.808 -1.605 -2.088 1.00 0.00 N ATOM 248 CA THR A 188 2.080 -1.975 -2.683 1.00 0.00 C ATOM 249 C THR A 188 2.884 -0.724 -3.046 1.00 0.00 C ATOM 250 O THR A 188 4.110 -0.719 -2.948 1.00 0.00 O ATOM 251 CB THR A 188 1.796 -2.884 -3.880 1.00 0.00 C ATOM 252 OG1 THR A 188 1.012 -3.942 -3.334 1.00 0.00 O ATOM 253 CG2 THR A 188 3.056 -3.582 -4.396 1.00 0.00 C ATOM 0 H THR A 188 0.015 -2.172 -2.389 1.00 0.00 H new ATOM 0 HA THR A 188 2.700 -2.528 -1.977 1.00 0.00 H new ATOM 0 HB THR A 188 1.350 -2.298 -4.684 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.065 -3.782 -3.530 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.799 -4.215 -5.245 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.785 -2.834 -4.708 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.483 -4.195 -3.603 1.00 0.00 H new ATOM 261 N VAL A 189 2.159 0.306 -3.458 1.00 0.00 N ATOM 262 CA VAL A 189 2.789 1.559 -3.837 1.00 0.00 C ATOM 263 C VAL A 189 3.641 2.069 -2.673 1.00 0.00 C ATOM 264 O VAL A 189 4.799 2.440 -2.863 1.00 0.00 O ATOM 265 CB VAL A 189 1.726 2.564 -4.284 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.201 4.001 -4.060 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.337 2.337 -5.746 1.00 0.00 C ATOM 0 H VAL A 189 1.142 0.298 -3.538 1.00 0.00 H new ATOM 0 HA VAL A 189 3.455 1.410 -4.687 1.00 0.00 H new ATOM 0 HB VAL A 189 0.838 2.406 -3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.427 4.695 -4.386 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.404 4.156 -3.000 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.111 4.177 -4.634 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.580 3.065 -6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.217 2.454 -6.379 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.937 1.330 -5.864 1.00 0.00 H new ATOM 277 N THR A 190 3.036 2.071 -1.494 1.00 0.00 N ATOM 278 CA THR A 190 3.726 2.528 -0.300 1.00 0.00 C ATOM 279 C THR A 190 5.075 1.820 -0.158 1.00 0.00 C ATOM 280 O THR A 190 6.080 2.450 0.166 1.00 0.00 O ATOM 281 CB THR A 190 2.797 2.310 0.895 1.00 0.00 C ATOM 282 OG1 THR A 190 3.176 3.325 1.821 1.00 0.00 O ATOM 283 CG2 THR A 190 3.090 1.002 1.634 1.00 0.00 C ATOM 0 H THR A 190 2.076 1.763 -1.340 1.00 0.00 H new ATOM 0 HA THR A 190 3.958 3.591 -0.361 1.00 0.00 H new ATOM 0 HB THR A 190 1.762 2.310 0.554 1.00 0.00 H new ATOM 0 HG1 THR A 190 2.621 3.257 2.626 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.403 0.896 2.473 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.961 0.162 0.952 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.115 1.015 2.004 1.00 0.00 H new ATOM 291 N THR A 191 5.053 0.519 -0.409 1.00 0.00 N ATOM 292 CA THR A 191 6.261 -0.282 -0.313 1.00 0.00 C ATOM 293 C THR A 191 6.533 -0.665 1.144 1.00 0.00 C ATOM 294 O THR A 191 6.745 -1.837 1.451 1.00 0.00 O ATOM 295 CB THR A 191 7.404 0.508 -0.956 1.00 0.00 C ATOM 296 OG1 THR A 191 6.800 1.135 -2.084 1.00 0.00 O ATOM 297 CG2 THR A 191 8.474 -0.401 -1.564 1.00 0.00 C ATOM 0 H THR A 191 4.217 -0.000 -0.679 1.00 0.00 H new ATOM 0 HA THR A 191 6.154 -1.224 -0.850 1.00 0.00 H new ATOM 0 HB THR A 191 7.861 1.158 -0.210 1.00 0.00 H new ATOM 0 HG1 THR A 191 7.470 1.670 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 191 9.261 0.209 -2.007 1.00 0.00 H new ATOM 0 HG22 THR A 191 8.900 -1.033 -0.785 1.00 0.00 H new ATOM 0 HG23 THR A 191 8.024 -1.028 -2.334 1.00 0.00 H new ATOM 305 N THR A 192 6.519 0.345 2.000 1.00 0.00 N ATOM 306 CA THR A 192 6.761 0.128 3.417 1.00 0.00 C ATOM 307 C THR A 192 6.245 1.314 4.234 1.00 0.00 C ATOM 308 O THR A 192 5.397 1.148 5.109 1.00 0.00 O ATOM 309 CB THR A 192 8.256 -0.136 3.606 1.00 0.00 C ATOM 310 OG1 THR A 192 8.430 -1.479 3.161 1.00 0.00 O ATOM 311 CG2 THR A 192 8.661 -0.176 5.080 1.00 0.00 C ATOM 0 H THR A 192 6.344 1.316 1.741 1.00 0.00 H new ATOM 0 HA THR A 192 6.214 -0.741 3.783 1.00 0.00 H new ATOM 0 HB THR A 192 8.829 0.636 3.093 1.00 0.00 H new ATOM 0 HG1 THR A 192 7.565 -1.846 2.883 1.00 0.00 H new ATOM 0 HG21 THR A 192 9.731 -0.366 5.158 1.00 0.00 H new ATOM 0 HG22 THR A 192 8.427 0.780 5.548 1.00 0.00 H new ATOM 0 HG23 THR A 192 8.113 -0.971 5.586 1.00 0.00 H new ATOM 319 N THR A 193 6.778 2.485 3.918 1.00 0.00 N ATOM 320 CA THR A 193 6.382 3.699 4.612 1.00 0.00 C ATOM 321 C THR A 193 6.553 4.915 3.699 1.00 0.00 C ATOM 322 O THR A 193 5.573 5.559 3.328 1.00 0.00 O ATOM 323 CB THR A 193 7.196 3.791 5.905 1.00 0.00 C ATOM 324 OG1 THR A 193 6.436 3.040 6.848 1.00 0.00 O ATOM 325 CG2 THR A 193 7.215 5.207 6.485 1.00 0.00 C ATOM 0 H THR A 193 7.481 2.619 3.191 1.00 0.00 H new ATOM 0 HA THR A 193 5.325 3.677 4.877 1.00 0.00 H new ATOM 0 HB THR A 193 8.218 3.463 5.715 1.00 0.00 H new ATOM 0 HG1 THR A 193 5.944 2.332 6.382 1.00 0.00 H new ATOM 0 HG21 THR A 193 7.806 5.217 7.401 1.00 0.00 H new ATOM 0 HG22 THR A 193 7.657 5.891 5.761 1.00 0.00 H new ATOM 0 HG23 THR A 193 6.196 5.523 6.707 1.00 0.00 H new ATOM 333 N LYS A 194 7.804 5.192 3.363 1.00 0.00 N ATOM 334 CA LYS A 194 8.116 6.319 2.501 1.00 0.00 C ATOM 335 C LYS A 194 7.060 6.418 1.398 1.00 0.00 C ATOM 336 O LYS A 194 6.836 5.459 0.661 1.00 0.00 O ATOM 337 CB LYS A 194 9.548 6.211 1.974 1.00 0.00 C ATOM 338 CG LYS A 194 10.375 7.432 2.384 1.00 0.00 C ATOM 339 CD LYS A 194 11.860 7.076 2.490 1.00 0.00 C ATOM 340 CE LYS A 194 12.738 8.265 2.093 1.00 0.00 C ATOM 341 NZ LYS A 194 13.192 8.128 0.691 1.00 0.00 N ATOM 0 H LYS A 194 8.614 4.655 3.672 1.00 0.00 H new ATOM 0 HA LYS A 194 8.079 7.252 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 194 10.014 5.305 2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 194 9.534 6.124 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 194 10.240 8.230 1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 194 10.019 7.812 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 194 12.093 6.772 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 194 12.081 6.225 1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 194 12.179 9.193 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 194 13.601 8.325 2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 13.787 8.943 0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 13.743 7.252 0.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 12.366 8.093 0.060 1.00 0.00 H new ATOM 355 N GLY A 195 6.440 7.586 1.318 1.00 0.00 N ATOM 356 CA GLY A 195 5.415 7.823 0.316 1.00 0.00 C ATOM 357 C GLY A 195 5.492 9.254 -0.221 1.00 0.00 C ATOM 358 O GLY A 195 5.315 9.481 -1.416 1.00 0.00 O ATOM 0 H GLY A 195 6.628 8.379 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 195 5.534 7.116 -0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 195 4.431 7.646 0.749 1.00 0.00 H new TER 362 GLY A 195