USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 145 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 177 HIS : no HE2:sc= -8.46! C(o=-12!,f=-17!) USER MOD Set 1.2: A 181 ASN : amide:sc= -3.67! C(o=-12!,f=-14!) USER MOD Single : A 173 ASN : amide:sc= -0.256 K(o=-0.26,f=-1.8!) USER MOD Single : A 174 ASN : amide:sc= -2.24! C(o=-2.2!,f=-4.1!) USER MOD Single : A 178 ASN : amide:sc= -1.49 K(o=-1.5,f=-3.5!) USER MOD Single : A 179 CYS SG : rot 180:sc= 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= -0.358 X(o=-0.36,f=-0.081) USER MOD Single : A 187 HIS : no HD1:sc= -8.09! C(o=-8.1!,f=-12!) USER MOD Single : A 188 THR OG1 : rot 145:sc= -4.73! USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 0.348 -8.645 3.906 1.00 0.00 N ATOM 2 CA ASN A 173 1.358 -8.068 3.036 1.00 0.00 C ATOM 3 C ASN A 173 0.702 -7.620 1.729 1.00 0.00 C ATOM 4 O ASN A 173 -0.521 -7.644 1.603 1.00 0.00 O ATOM 5 CB ASN A 173 2.442 -9.091 2.696 1.00 0.00 C ATOM 6 CG ASN A 173 3.683 -8.887 3.567 1.00 0.00 C ATOM 7 OD1 ASN A 173 3.991 -7.791 4.006 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.376 -9.999 3.792 1.00 0.00 N ATOM 0 HA ASN A 173 1.811 -7.225 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.054 -10.099 2.841 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.713 -9.002 1.644 1.00 0.00 H new ATOM 0 HD21 ASN A 173 5.221 -9.967 4.362 1.00 0.00 H new ATOM 0 HD22 ASN A 173 4.063 -10.884 3.394 1.00 0.00 H new ATOM 15 N ASN A 174 1.546 -7.221 0.788 1.00 0.00 N ATOM 16 CA ASN A 174 1.064 -6.768 -0.506 1.00 0.00 C ATOM 17 C ASN A 174 -0.098 -7.657 -0.953 1.00 0.00 C ATOM 18 O ASN A 174 -1.148 -7.158 -1.352 1.00 0.00 O ATOM 19 CB ASN A 174 2.164 -6.860 -1.567 1.00 0.00 C ATOM 20 CG ASN A 174 2.773 -8.263 -1.604 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.263 -9.173 -2.236 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.891 -8.386 -0.894 1.00 0.00 N ATOM 0 H ASN A 174 2.560 -7.202 0.896 1.00 0.00 H new ATOM 0 HA ASN A 174 0.748 -5.730 -0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.752 -6.612 -2.545 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.942 -6.127 -1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.375 -9.283 -0.856 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.265 -7.583 -0.388 1.00 0.00 H new ATOM 29 N PHE A 175 0.130 -8.960 -0.870 1.00 0.00 N ATOM 30 CA PHE A 175 -0.885 -9.924 -1.260 1.00 0.00 C ATOM 31 C PHE A 175 -2.233 -9.591 -0.618 1.00 0.00 C ATOM 32 O PHE A 175 -3.248 -9.496 -1.308 1.00 0.00 O ATOM 33 CB PHE A 175 -0.419 -11.292 -0.759 1.00 0.00 C ATOM 34 CG PHE A 175 0.261 -12.148 -1.830 1.00 0.00 C ATOM 35 CD1 PHE A 175 -0.486 -12.949 -2.636 1.00 0.00 C ATOM 36 CD2 PHE A 175 1.612 -12.108 -1.975 1.00 0.00 C ATOM 37 CE1 PHE A 175 0.145 -13.744 -3.629 1.00 0.00 C ATOM 38 CE2 PHE A 175 2.243 -12.902 -2.968 1.00 0.00 C ATOM 39 CZ PHE A 175 1.497 -13.704 -3.774 1.00 0.00 C ATOM 0 H PHE A 175 1.003 -9.370 -0.538 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.015 -9.910 -2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.274 -11.147 0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.278 -11.835 -0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -1.559 -12.980 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 175 2.205 -11.472 -1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -0.448 -14.380 -4.269 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.316 -12.869 -3.084 1.00 0.00 H new ATOM 0 HZ PHE A 175 1.978 -14.309 -4.529 1.00 0.00 H new ATOM 49 N VAL A 176 -2.201 -9.421 0.696 1.00 0.00 N ATOM 50 CA VAL A 176 -3.408 -9.102 1.438 1.00 0.00 C ATOM 51 C VAL A 176 -3.947 -7.748 0.970 1.00 0.00 C ATOM 52 O VAL A 176 -5.104 -7.415 1.220 1.00 0.00 O ATOM 53 CB VAL A 176 -3.123 -9.143 2.941 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.131 -8.289 3.714 1.00 0.00 C ATOM 55 CG2 VAL A 176 -3.115 -10.583 3.458 1.00 0.00 C ATOM 0 H VAL A 176 -1.358 -9.498 1.265 1.00 0.00 H new ATOM 0 HA VAL A 176 -4.182 -9.845 1.245 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.131 -8.722 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.906 -8.336 4.779 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.068 -7.255 3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -5.138 -8.667 3.539 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.910 -10.584 4.529 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -4.087 -11.041 3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -2.342 -11.151 2.940 1.00 0.00 H new ATOM 65 N HIS A 177 -3.081 -7.003 0.298 1.00 0.00 N ATOM 66 CA HIS A 177 -3.455 -5.694 -0.209 1.00 0.00 C ATOM 67 C HIS A 177 -4.429 -5.854 -1.378 1.00 0.00 C ATOM 68 O HIS A 177 -4.962 -4.870 -1.886 1.00 0.00 O ATOM 69 CB HIS A 177 -2.213 -4.880 -0.579 1.00 0.00 C ATOM 70 CG HIS A 177 -1.990 -4.742 -2.066 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.520 -3.578 -2.649 1.00 0.00 N ATOM 72 CD2 HIS A 177 -2.178 -5.632 -3.082 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.432 -3.771 -3.957 1.00 0.00 C ATOM 74 NE2 HIS A 177 -1.842 -5.045 -4.223 1.00 0.00 N ATOM 0 H HIS A 177 -2.121 -7.281 0.093 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.968 -5.132 0.571 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.299 -3.886 -0.141 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.337 -5.350 -0.133 1.00 0.00 H new ATOM 0 HD1 HIS A 177 -1.282 -2.718 -2.156 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.540 -6.644 -2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.095 -3.047 -4.684 1.00 0.00 H new ATOM 83 N ASN A 178 -4.631 -7.104 -1.770 1.00 0.00 N ATOM 84 CA ASN A 178 -5.533 -7.406 -2.869 1.00 0.00 C ATOM 85 C ASN A 178 -6.979 -7.232 -2.401 1.00 0.00 C ATOM 86 O ASN A 178 -7.883 -7.070 -3.217 1.00 0.00 O ATOM 87 CB ASN A 178 -5.359 -8.851 -3.341 1.00 0.00 C ATOM 88 CG ASN A 178 -6.564 -9.306 -4.168 1.00 0.00 C ATOM 89 OD1 ASN A 178 -7.656 -9.506 -3.661 1.00 0.00 O ATOM 90 ND2 ASN A 178 -6.305 -9.458 -5.463 1.00 0.00 N ATOM 0 H ASN A 178 -4.186 -7.918 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 178 -5.303 -6.727 -3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -4.451 -8.936 -3.938 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.236 -9.507 -2.479 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.043 -9.759 -6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.368 -9.273 -5.821 1.00 0.00 H new ATOM 97 N CYS A 179 -7.150 -7.273 -1.087 1.00 0.00 N ATOM 98 CA CYS A 179 -8.471 -7.122 -0.500 1.00 0.00 C ATOM 99 C CYS A 179 -8.393 -6.050 0.589 1.00 0.00 C ATOM 100 O CYS A 179 -9.363 -5.821 1.310 1.00 0.00 O ATOM 101 CB CYS A 179 -9.004 -8.450 0.043 1.00 0.00 C ATOM 102 SG CYS A 179 -10.828 -8.494 -0.091 1.00 0.00 S ATOM 0 H CYS A 179 -6.396 -7.408 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.179 -6.808 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.570 -9.280 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.705 -8.573 1.084 1.00 0.00 H new ATOM 0 HG CYS A 179 -11.270 -9.626 0.371 1.00 0.00 H new ATOM 108 N VAL A 180 -7.229 -5.422 0.674 1.00 0.00 N ATOM 109 CA VAL A 180 -7.012 -4.380 1.664 1.00 0.00 C ATOM 110 C VAL A 180 -6.675 -3.069 0.951 1.00 0.00 C ATOM 111 O VAL A 180 -7.264 -2.030 1.245 1.00 0.00 O ATOM 112 CB VAL A 180 -5.931 -4.816 2.655 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.199 -3.605 3.236 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.524 -5.686 3.765 1.00 0.00 C ATOM 0 H VAL A 180 -6.427 -5.614 0.074 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.918 -4.211 2.246 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.202 -5.418 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.436 -3.943 3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.727 -3.044 2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -5.911 -2.964 3.756 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.735 -5.982 4.456 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.284 -5.120 4.304 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.976 -6.576 3.327 1.00 0.00 H new ATOM 124 N ASN A 181 -5.730 -3.160 0.027 1.00 0.00 N ATOM 125 CA ASN A 181 -5.309 -1.993 -0.730 1.00 0.00 C ATOM 126 C ASN A 181 -6.526 -1.369 -1.416 1.00 0.00 C ATOM 127 O ASN A 181 -6.488 -0.207 -1.816 1.00 0.00 O ATOM 128 CB ASN A 181 -4.300 -2.376 -1.814 1.00 0.00 C ATOM 129 CG ASN A 181 -3.466 -1.165 -2.238 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.289 -1.053 -1.937 1.00 0.00 O ATOM 131 ND2 ASN A 181 -4.139 -0.268 -2.954 1.00 0.00 N ATOM 0 H ASN A 181 -5.244 -4.024 -0.215 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.846 -1.290 -0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.643 -3.163 -1.443 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.826 -2.781 -2.679 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.670 0.575 -3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -5.123 -0.423 -3.171 1.00 0.00 H new ATOM 138 N ILE A 182 -7.576 -2.169 -1.531 1.00 0.00 N ATOM 139 CA ILE A 182 -8.801 -1.709 -2.162 1.00 0.00 C ATOM 140 C ILE A 182 -9.576 -0.830 -1.180 1.00 0.00 C ATOM 141 O ILE A 182 -10.530 -0.155 -1.564 1.00 0.00 O ATOM 142 CB ILE A 182 -9.607 -2.896 -2.693 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.685 -3.975 -3.263 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.651 -2.437 -3.714 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.492 -3.351 -3.989 1.00 0.00 C ATOM 0 H ILE A 182 -7.603 -3.133 -1.198 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.574 -1.092 -3.031 1.00 0.00 H new ATOM 0 HB ILE A 182 -10.147 -3.342 -1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -8.329 -4.617 -2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -9.244 -4.608 -3.952 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.210 -3.300 -4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.336 -1.733 -3.242 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.151 -1.951 -4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -6.853 -4.141 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.850 -2.729 -4.809 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -6.922 -2.738 -3.291 1.00 0.00 H new ATOM 157 N THR A 183 -9.137 -0.864 0.069 1.00 0.00 N ATOM 158 CA THR A 183 -9.777 -0.078 1.111 1.00 0.00 C ATOM 159 C THR A 183 -8.815 0.984 1.645 1.00 0.00 C ATOM 160 O THR A 183 -9.245 1.993 2.201 1.00 0.00 O ATOM 161 CB THR A 183 -10.280 -1.040 2.189 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.427 -1.649 1.603 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.830 -0.310 3.415 1.00 0.00 C ATOM 0 H THR A 183 -8.345 -1.424 0.384 1.00 0.00 H new ATOM 0 HA THR A 183 -10.634 0.472 0.721 1.00 0.00 H new ATOM 0 HB THR A 183 -9.468 -1.700 2.494 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.816 -2.290 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.173 -1.039 4.149 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.045 0.305 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.664 0.325 3.117 1.00 0.00 H new ATOM 171 N ILE A 184 -7.530 0.721 1.458 1.00 0.00 N ATOM 172 CA ILE A 184 -6.504 1.642 1.914 1.00 0.00 C ATOM 173 C ILE A 184 -5.950 2.416 0.717 1.00 0.00 C ATOM 174 O ILE A 184 -5.655 3.606 0.824 1.00 0.00 O ATOM 175 CB ILE A 184 -5.432 0.897 2.713 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.958 0.494 4.093 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.146 1.720 2.809 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.071 -0.549 3.972 1.00 0.00 C ATOM 0 H ILE A 184 -7.176 -0.117 0.997 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.929 2.375 2.599 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.187 -0.021 2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.142 0.093 4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.335 1.374 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.402 1.167 3.382 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.762 1.914 1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.356 2.667 3.306 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.427 -0.818 4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -7.895 -0.136 3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.684 -1.437 3.472 1.00 0.00 H new ATOM 190 N LYS A 185 -5.824 1.709 -0.398 1.00 0.00 N ATOM 191 CA LYS A 185 -5.311 2.315 -1.613 1.00 0.00 C ATOM 192 C LYS A 185 -3.834 2.668 -1.420 1.00 0.00 C ATOM 193 O LYS A 185 -3.327 3.599 -2.044 1.00 0.00 O ATOM 194 CB LYS A 185 -6.178 3.507 -2.026 1.00 0.00 C ATOM 195 CG LYS A 185 -5.877 3.931 -3.465 1.00 0.00 C ATOM 196 CD LYS A 185 -6.930 3.381 -4.431 1.00 0.00 C ATOM 197 CE LYS A 185 -6.270 2.740 -5.653 1.00 0.00 C ATOM 198 NZ LYS A 185 -6.964 1.484 -6.017 1.00 0.00 N ATOM 0 H LYS A 185 -6.069 0.723 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.365 1.608 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.232 3.244 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.998 4.344 -1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.852 5.019 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.890 3.572 -3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.549 2.644 -3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -7.591 4.186 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.296 3.434 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.221 2.535 -5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.504 1.061 -6.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -6.917 0.818 -5.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -7.959 1.689 -6.239 1.00 0.00 H new ATOM 212 N GLN A 186 -3.187 1.905 -0.551 1.00 0.00 N ATOM 213 CA GLN A 186 -1.778 2.125 -0.267 1.00 0.00 C ATOM 214 C GLN A 186 -1.092 0.800 0.071 1.00 0.00 C ATOM 215 O GLN A 186 -0.554 0.133 -0.810 1.00 0.00 O ATOM 216 CB GLN A 186 -1.599 3.140 0.863 1.00 0.00 C ATOM 217 CG GLN A 186 -1.471 4.560 0.309 1.00 0.00 C ATOM 218 CD GLN A 186 -1.927 5.595 1.341 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.216 6.525 1.681 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.151 5.380 1.815 1.00 0.00 N ATOM 0 H GLN A 186 -3.611 1.135 -0.035 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.307 2.538 -1.159 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.449 3.086 1.543 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.711 2.891 1.443 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.435 4.753 0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.070 4.656 -0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -3.692 4.580 1.486 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -3.549 6.015 2.507 1.00 0.00 H new ATOM 229 N HIS A 187 -1.133 0.460 1.351 1.00 0.00 N ATOM 230 CA HIS A 187 -0.522 -0.774 1.817 1.00 0.00 C ATOM 231 C HIS A 187 0.827 -0.972 1.124 1.00 0.00 C ATOM 232 O HIS A 187 1.800 -0.290 1.445 1.00 0.00 O ATOM 233 CB HIS A 187 -1.469 -1.959 1.620 1.00 0.00 C ATOM 234 CG HIS A 187 -0.925 -3.273 2.128 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.362 -3.411 2.618 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.506 -4.503 2.218 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.536 -4.672 2.984 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.622 -5.347 2.734 1.00 0.00 N ATOM 0 H HIS A 187 -1.579 1.017 2.080 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.335 -0.708 2.889 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.410 -1.747 2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.695 -2.057 0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.515 -4.749 1.920 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.437 -5.092 3.406 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.782 -6.338 2.914 1.00 0.00 H new ATOM 247 N THR A 188 0.844 -1.908 0.187 1.00 0.00 N ATOM 248 CA THR A 188 2.058 -2.204 -0.554 1.00 0.00 C ATOM 249 C THR A 188 2.888 -0.933 -0.748 1.00 0.00 C ATOM 250 O THR A 188 4.114 -0.968 -0.651 1.00 0.00 O ATOM 251 CB THR A 188 1.657 -2.874 -1.870 1.00 0.00 C ATOM 252 OG1 THR A 188 1.801 -4.267 -1.608 1.00 0.00 O ATOM 253 CG2 THR A 188 2.657 -2.600 -2.996 1.00 0.00 C ATOM 0 H THR A 188 0.036 -2.472 -0.076 1.00 0.00 H new ATOM 0 HA THR A 188 2.699 -2.893 -0.004 1.00 0.00 H new ATOM 0 HB THR A 188 0.669 -2.523 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.106 -4.764 -2.088 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.325 -3.098 -3.907 1.00 0.00 H new ATOM 0 HG22 THR A 188 2.721 -1.526 -3.172 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.638 -2.980 -2.712 1.00 0.00 H new ATOM 261 N VAL A 189 2.186 0.158 -1.018 1.00 0.00 N ATOM 262 CA VAL A 189 2.844 1.437 -1.225 1.00 0.00 C ATOM 263 C VAL A 189 3.840 1.684 -0.091 1.00 0.00 C ATOM 264 O VAL A 189 5.023 1.915 -0.338 1.00 0.00 O ATOM 265 CB VAL A 189 1.799 2.548 -1.355 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.424 3.921 -1.100 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.116 2.501 -2.722 1.00 0.00 C ATOM 0 H VAL A 189 1.169 0.183 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 189 3.409 1.429 -2.157 1.00 0.00 H new ATOM 0 HB VAL A 189 1.036 2.381 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.660 4.692 -1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.841 3.950 -0.093 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.217 4.100 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.378 3.301 -2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 189 1.862 2.630 -3.506 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.620 1.539 -2.848 1.00 0.00 H new ATOM 277 N THR A 190 3.326 1.626 1.129 1.00 0.00 N ATOM 278 CA THR A 190 4.157 1.839 2.302 1.00 0.00 C ATOM 279 C THR A 190 5.536 1.207 2.102 1.00 0.00 C ATOM 280 O THR A 190 6.553 1.803 2.451 1.00 0.00 O ATOM 281 CB THR A 190 3.407 1.292 3.518 1.00 0.00 C ATOM 282 OG1 THR A 190 4.067 1.890 4.630 1.00 0.00 O ATOM 283 CG2 THR A 190 3.630 -0.209 3.716 1.00 0.00 C ATOM 0 H THR A 190 2.345 1.435 1.331 1.00 0.00 H new ATOM 0 HA THR A 190 4.343 2.900 2.467 1.00 0.00 H new ATOM 0 HB THR A 190 2.341 1.489 3.406 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.643 1.591 5.461 1.00 0.00 H new ATOM 0 HG21 THR A 190 3.076 -0.547 4.592 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.280 -0.748 2.835 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.693 -0.403 3.862 1.00 0.00 H new