USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=8 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 :FLIP no HD1:sc= -0.323 X(o=-4,f=-3.6) USER MOD Set 1.2: A 187 HIS :FLIP no HD1:sc= -3.24! C(o=-5!,f=-3.6!) USER MOD Set 2.1: A 186 GLN :FLIP amide:sc= -1.55 F(o=-2.2,f=-1.5) USER MOD Set 2.2: A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 173 ASN : amide:sc= -0.395 X(o=-0.4,f=-0.049) USER MOD Single : A 174 ASN : amide:sc= -4.6! C(o=-4.6!,f=-9.5!) USER MOD Single : A 178 ASN : amide:sc= -0.124 K(o=-0.12,f=-2.7!) USER MOD Single : A 179 CYS SG : rot -18:sc= 0.289 USER MOD Single : A 181 ASN : amide:sc= -0.346 K(o=-0.35,f=-8.2!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -152:sc= 0.92 (180deg=-1.07!) USER MOD Single : A 188 THR OG1 : rot -70:sc= -1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 3.589 -9.203 0.644 1.00 0.00 N ATOM 2 CA ASN A 173 2.999 -7.881 0.776 1.00 0.00 C ATOM 3 C ASN A 173 2.288 -7.513 -0.528 1.00 0.00 C ATOM 4 O ASN A 173 2.589 -8.070 -1.582 1.00 0.00 O ATOM 5 CB ASN A 173 4.071 -6.824 1.044 1.00 0.00 C ATOM 6 CG ASN A 173 4.810 -7.112 2.353 1.00 0.00 C ATOM 7 OD1 ASN A 173 4.604 -6.466 3.367 1.00 0.00 O ATOM 8 ND2 ASN A 173 5.680 -8.114 2.274 1.00 0.00 N ATOM 0 HA ASN A 173 2.300 -7.905 1.612 1.00 0.00 H new ATOM 0 HB2 ASN A 173 4.782 -6.804 0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.610 -5.837 1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 173 6.224 -8.383 3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 173 5.804 -8.614 1.393 1.00 0.00 H new ATOM 15 N ASN A 174 1.356 -6.578 -0.412 1.00 0.00 N ATOM 16 CA ASN A 174 0.600 -6.129 -1.568 1.00 0.00 C ATOM 17 C ASN A 174 -0.459 -7.177 -1.918 1.00 0.00 C ATOM 18 O ASN A 174 -1.650 -6.872 -1.961 1.00 0.00 O ATOM 19 CB ASN A 174 1.508 -5.949 -2.785 1.00 0.00 C ATOM 20 CG ASN A 174 0.858 -5.034 -3.825 1.00 0.00 C ATOM 21 OD1 ASN A 174 0.176 -4.074 -3.506 1.00 0.00 O ATOM 22 ND2 ASN A 174 1.108 -5.382 -5.085 1.00 0.00 N ATOM 0 H ASN A 174 1.108 -6.120 0.465 1.00 0.00 H new ATOM 0 HA ASN A 174 0.139 -5.173 -1.319 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.463 -5.528 -2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 174 1.720 -6.920 -3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 174 0.720 -4.833 -5.852 1.00 0.00 H new ATOM 0 HD22 ASN A 174 1.687 -6.198 -5.283 1.00 0.00 H new ATOM 29 N PHE A 175 0.015 -8.391 -2.160 1.00 0.00 N ATOM 30 CA PHE A 175 -0.877 -9.486 -2.504 1.00 0.00 C ATOM 31 C PHE A 175 -1.993 -9.631 -1.469 1.00 0.00 C ATOM 32 O PHE A 175 -3.165 -9.421 -1.780 1.00 0.00 O ATOM 33 CB PHE A 175 -0.034 -10.762 -2.511 1.00 0.00 C ATOM 34 CG PHE A 175 -0.440 -11.771 -3.587 1.00 0.00 C ATOM 35 CD1 PHE A 175 -0.220 -11.491 -4.900 1.00 0.00 C ATOM 36 CD2 PHE A 175 -1.022 -12.948 -3.232 1.00 0.00 C ATOM 37 CE1 PHE A 175 -0.598 -12.427 -5.899 1.00 0.00 C ATOM 38 CE2 PHE A 175 -1.400 -13.884 -4.230 1.00 0.00 C ATOM 39 CZ PHE A 175 -1.180 -13.604 -5.543 1.00 0.00 C ATOM 0 H PHE A 175 1.003 -8.640 -2.125 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.340 -9.299 -3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.012 -10.493 -2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.108 -11.239 -1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 175 0.242 -10.557 -5.183 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -1.197 -13.171 -2.190 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -0.423 -12.204 -6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -1.862 -14.818 -3.947 1.00 0.00 H new ATOM 0 HZ PHE A 175 -1.467 -14.316 -6.303 1.00 0.00 H new ATOM 49 N VAL A 176 -1.591 -9.990 -0.258 1.00 0.00 N ATOM 50 CA VAL A 176 -2.543 -10.167 0.825 1.00 0.00 C ATOM 51 C VAL A 176 -3.037 -8.796 1.292 1.00 0.00 C ATOM 52 O VAL A 176 -4.222 -8.621 1.569 1.00 0.00 O ATOM 53 CB VAL A 176 -1.909 -10.989 1.950 1.00 0.00 C ATOM 54 CG1 VAL A 176 -2.810 -11.013 3.186 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.589 -12.408 1.477 1.00 0.00 C ATOM 0 H VAL A 176 -0.619 -10.163 -0.003 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.413 -10.727 0.482 1.00 0.00 H new ATOM 0 HB VAL A 176 -0.971 -10.509 2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -2.336 -11.604 3.970 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -2.966 -9.995 3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.771 -11.458 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.139 -12.971 2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.507 -12.901 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.892 -12.364 0.640 1.00 0.00 H new ATOM 65 N HIS A 177 -2.103 -7.859 1.364 1.00 0.00 N ATOM 66 CA HIS A 177 -2.428 -6.510 1.793 1.00 0.00 C ATOM 67 C HIS A 177 -3.452 -5.899 0.834 1.00 0.00 C ATOM 68 O HIS A 177 -4.140 -4.941 1.181 1.00 0.00 O ATOM 69 CB HIS A 177 -1.162 -5.662 1.926 1.00 0.00 C ATOM 70 CG HIS A 177 -0.162 -6.204 2.919 1.00 0.00 C ATOM 71 ND1 HIS A 177 0.122 -7.486 3.287 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 0.679 -5.390 3.657 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 1.086 -7.457 4.200 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 1.433 -6.158 4.430 1.00 0.00 N flip ATOM 0 H HIS A 177 -1.121 -8.008 1.132 1.00 0.00 H new ATOM 0 HA HIS A 177 -2.882 -6.540 2.784 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -0.684 -5.585 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.443 -4.652 2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 177 0.715 -4.312 3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 177 1.523 -8.320 4.681 1.00 0.00 H new ATOM 0 HE2 HIS A 177 2.147 -5.835 5.082 1.00 0.00 H new ATOM 83 N ASN A 178 -3.521 -6.480 -0.355 1.00 0.00 N ATOM 84 CA ASN A 178 -4.449 -6.006 -1.368 1.00 0.00 C ATOM 85 C ASN A 178 -5.828 -5.805 -0.736 1.00 0.00 C ATOM 86 O ASN A 178 -6.429 -4.740 -0.872 1.00 0.00 O ATOM 87 CB ASN A 178 -4.593 -7.022 -2.502 1.00 0.00 C ATOM 88 CG ASN A 178 -5.381 -6.429 -3.672 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.545 -5.226 -3.798 1.00 0.00 O ATOM 90 ND2 ASN A 178 -5.858 -7.337 -4.519 1.00 0.00 N ATOM 0 H ASN A 178 -2.949 -7.275 -0.640 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.060 -5.070 -1.769 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -3.606 -7.333 -2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.099 -7.915 -2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -6.397 -7.042 -5.333 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.684 -8.329 -4.355 1.00 0.00 H new ATOM 97 N CYS A 179 -6.289 -6.845 -0.055 1.00 0.00 N ATOM 98 CA CYS A 179 -7.585 -6.796 0.598 1.00 0.00 C ATOM 99 C CYS A 179 -7.727 -5.436 1.285 1.00 0.00 C ATOM 100 O CYS A 179 -8.835 -4.925 1.437 1.00 0.00 O ATOM 101 CB CYS A 179 -7.767 -7.954 1.581 1.00 0.00 C ATOM 102 SG CYS A 179 -9.360 -7.781 2.465 1.00 0.00 S ATOM 0 H CYS A 179 -5.787 -7.726 0.058 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.374 -6.910 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.740 -8.903 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -6.945 -7.967 2.296 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.786 -6.558 2.356 1.00 0.00 H new ATOM 108 N VAL A 180 -6.587 -4.889 1.682 1.00 0.00 N ATOM 109 CA VAL A 180 -6.569 -3.598 2.349 1.00 0.00 C ATOM 110 C VAL A 180 -6.179 -2.513 1.343 1.00 0.00 C ATOM 111 O VAL A 180 -6.648 -1.380 1.432 1.00 0.00 O ATOM 112 CB VAL A 180 -5.640 -3.649 3.563 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.192 -2.244 3.971 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.308 -4.374 4.734 1.00 0.00 C ATOM 0 H VAL A 180 -5.670 -5.316 1.555 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.561 -3.350 2.726 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.752 -4.214 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.533 -2.309 4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.659 -1.777 3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.065 -1.643 4.225 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.627 -4.397 5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.221 -3.848 5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.553 -5.394 4.438 1.00 0.00 H new ATOM 124 N ASN A 181 -5.325 -2.900 0.407 1.00 0.00 N ATOM 125 CA ASN A 181 -4.865 -1.976 -0.616 1.00 0.00 C ATOM 126 C ASN A 181 -6.065 -1.482 -1.427 1.00 0.00 C ATOM 127 O ASN A 181 -5.981 -0.461 -2.107 1.00 0.00 O ATOM 128 CB ASN A 181 -3.891 -2.658 -1.579 1.00 0.00 C ATOM 129 CG ASN A 181 -2.991 -1.630 -2.268 1.00 0.00 C ATOM 130 OD1 ASN A 181 -1.835 -1.449 -1.925 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.585 -0.969 -3.257 1.00 0.00 N ATOM 0 H ASN A 181 -4.939 -3.842 0.335 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.359 -1.148 -0.119 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.278 -3.376 -1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.448 -3.219 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.069 -0.261 -3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -4.557 -1.170 -3.493 1.00 0.00 H new ATOM 138 N ILE A 182 -7.153 -2.232 -1.329 1.00 0.00 N ATOM 139 CA ILE A 182 -8.368 -1.883 -2.045 1.00 0.00 C ATOM 140 C ILE A 182 -9.000 -0.648 -1.400 1.00 0.00 C ATOM 141 O ILE A 182 -9.233 0.356 -2.071 1.00 0.00 O ATOM 142 CB ILE A 182 -9.310 -3.087 -2.119 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.780 -4.139 -3.095 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.734 -2.649 -2.467 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.443 -5.442 -2.366 1.00 0.00 C ATOM 0 H ILE A 182 -7.218 -3.079 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.139 -1.621 -3.078 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.348 -3.552 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.525 -4.332 -3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.891 -3.759 -3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.383 -3.524 -2.513 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.101 -1.965 -1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.734 -2.146 -3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.068 -6.173 -3.082 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.681 -5.250 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -9.340 -5.832 -1.885 1.00 0.00 H new ATOM 157 N THR A 183 -9.258 -0.763 -0.106 1.00 0.00 N ATOM 158 CA THR A 183 -9.858 0.334 0.638 1.00 0.00 C ATOM 159 C THR A 183 -8.907 1.531 0.682 1.00 0.00 C ATOM 160 O THR A 183 -9.304 2.654 0.379 1.00 0.00 O ATOM 161 CB THR A 183 -10.242 -0.190 2.023 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.493 -0.839 1.815 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.566 0.938 3.005 1.00 0.00 C ATOM 0 H THR A 183 -9.063 -1.598 0.447 1.00 0.00 H new ATOM 0 HA THR A 183 -10.763 0.697 0.150 1.00 0.00 H new ATOM 0 HB THR A 183 -9.428 -0.796 2.421 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.814 -1.210 2.663 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.832 0.513 3.973 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.694 1.582 3.119 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.403 1.523 2.623 1.00 0.00 H new ATOM 171 N ILE A 184 -7.670 1.249 1.062 1.00 0.00 N ATOM 172 CA ILE A 184 -6.659 2.289 1.150 1.00 0.00 C ATOM 173 C ILE A 184 -6.312 2.778 -0.258 1.00 0.00 C ATOM 174 O ILE A 184 -6.106 3.972 -0.471 1.00 0.00 O ATOM 175 CB ILE A 184 -5.449 1.795 1.944 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.783 1.670 3.432 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.231 2.690 1.704 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.777 0.765 4.147 1.00 0.00 C ATOM 0 H ILE A 184 -7.345 0.315 1.313 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.044 3.147 1.701 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.191 0.798 1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.780 2.658 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.788 1.266 3.550 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.385 2.316 2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.978 2.684 0.644 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.461 3.709 2.016 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.038 0.694 5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -4.800 -0.229 3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -3.776 1.185 4.048 1.00 0.00 H new ATOM 190 N LYS A 185 -6.258 1.830 -1.183 1.00 0.00 N ATOM 191 CA LYS A 185 -5.940 2.150 -2.564 1.00 0.00 C ATOM 192 C LYS A 185 -4.426 2.072 -2.764 1.00 0.00 C ATOM 193 O LYS A 185 -3.956 1.580 -3.791 1.00 0.00 O ATOM 194 CB LYS A 185 -6.543 3.500 -2.954 1.00 0.00 C ATOM 195 CG LYS A 185 -7.942 3.670 -2.356 1.00 0.00 C ATOM 196 CD LYS A 185 -8.963 4.017 -3.440 1.00 0.00 C ATOM 197 CE LYS A 185 -9.886 2.830 -3.725 1.00 0.00 C ATOM 198 NZ LYS A 185 -9.103 1.666 -4.194 1.00 0.00 N ATOM 0 H LYS A 185 -6.429 0.841 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.390 1.420 -3.238 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -5.895 4.305 -2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.596 3.578 -4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.240 2.751 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.926 4.457 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -9.556 4.876 -3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.444 4.306 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -10.437 2.565 -2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -10.623 3.108 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -9.697 1.073 -4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -8.274 1.997 -4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.787 1.108 -3.375 1.00 0.00 H new ATOM 212 N GLN A 186 -3.702 2.564 -1.769 1.00 0.00 N ATOM 213 CA GLN A 186 -2.250 2.555 -1.824 1.00 0.00 C ATOM 214 C GLN A 186 -1.672 2.046 -0.503 1.00 0.00 C ATOM 215 O GLN A 186 -1.315 2.838 0.370 1.00 0.00 O ATOM 216 CB GLN A 186 -1.706 3.945 -2.161 1.00 0.00 C ATOM 217 CG GLN A 186 -1.998 4.937 -1.033 1.00 0.00 C ATOM 218 CD GLN A 186 -0.703 5.411 -0.373 1.00 0.00 C ATOM 219 OE1 GLN A 186 -0.754 5.446 0.956 1.00 0.00 O flip ATOM 220 NE2 GLN A 186 0.278 5.727 -1.027 1.00 0.00 N flip ATOM 0 H GLN A 186 -4.094 2.971 -0.920 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.940 1.877 -2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.631 3.887 -2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.156 4.300 -3.088 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.543 5.794 -1.429 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.640 4.467 -0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 186 0.250 5.677 -2.045 1.00 0.00 H new ATOM 0 HE22 GLN A 186 1.126 6.041 -0.555 1.00 0.00 H new ATOM 229 N HIS A 187 -1.596 0.728 -0.395 1.00 0.00 N ATOM 230 CA HIS A 187 -1.067 0.104 0.806 1.00 0.00 C ATOM 231 C HIS A 187 0.401 -0.264 0.589 1.00 0.00 C ATOM 232 O HIS A 187 1.297 0.470 1.004 1.00 0.00 O ATOM 233 CB HIS A 187 -1.924 -1.095 1.218 1.00 0.00 C ATOM 234 CG HIS A 187 -1.515 -1.720 2.530 1.00 0.00 C ATOM 235 ND1 HIS A 187 -2.124 -2.675 3.291 1.00 0.00 N flip ATOM 236 CD2 HIS A 187 -0.355 -1.370 3.199 1.00 0.00 C flip ATOM 237 CE1 HIS A 187 -1.375 -2.897 4.363 1.00 0.00 C flip ATOM 238 NE2 HIS A 187 -0.278 -2.088 4.308 1.00 0.00 N flip ATOM 0 H HIS A 187 -1.892 0.074 -1.120 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.110 0.810 1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.965 -0.778 1.287 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.872 -1.852 0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 187 0.365 -0.635 2.871 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -1.597 -3.602 5.150 1.00 0.00 H new ATOM 0 HE2 HIS A 187 0.470 -2.044 5.000 1.00 0.00 H new ATOM 247 N THR A 188 0.604 -1.400 -0.062 1.00 0.00 N ATOM 248 CA THR A 188 1.949 -1.874 -0.340 1.00 0.00 C ATOM 249 C THR A 188 2.849 -0.710 -0.756 1.00 0.00 C ATOM 250 O THR A 188 4.027 -0.674 -0.401 1.00 0.00 O ATOM 251 CB THR A 188 1.853 -2.976 -1.397 1.00 0.00 C ATOM 252 OG1 THR A 188 2.675 -4.022 -0.884 1.00 0.00 O ATOM 253 CG2 THR A 188 2.526 -2.585 -2.713 1.00 0.00 C ATOM 0 H THR A 188 -0.141 -2.006 -0.405 1.00 0.00 H new ATOM 0 HA THR A 188 2.411 -2.298 0.551 1.00 0.00 H new ATOM 0 HB THR A 188 0.805 -3.211 -1.581 1.00 0.00 H new ATOM 0 HG1 THR A 188 3.616 -3.750 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.429 -3.402 -3.428 1.00 0.00 H new ATOM 0 HG22 THR A 188 2.047 -1.692 -3.115 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.582 -2.382 -2.535 1.00 0.00 H new ATOM 261 N VAL A 189 2.261 0.213 -1.503 1.00 0.00 N ATOM 262 CA VAL A 189 2.996 1.376 -1.971 1.00 0.00 C ATOM 263 C VAL A 189 3.569 2.130 -0.769 1.00 0.00 C ATOM 264 O VAL A 189 4.784 2.281 -0.648 1.00 0.00 O ATOM 265 CB VAL A 189 2.095 2.246 -2.848 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.590 3.694 -2.877 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.989 1.674 -4.264 1.00 0.00 C ATOM 0 H VAL A 189 1.284 0.179 -1.796 1.00 0.00 H new ATOM 0 HA VAL A 189 3.837 1.071 -2.594 1.00 0.00 H new ATOM 0 HB VAL A 189 1.097 2.242 -2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.931 4.291 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.589 4.099 -1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.603 3.724 -3.279 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.342 2.312 -4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.980 1.633 -4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.568 0.669 -4.220 1.00 0.00 H new ATOM 277 N THR A 190 2.667 2.583 0.089 1.00 0.00 N ATOM 278 CA THR A 190 3.068 3.319 1.277 1.00 0.00 C ATOM 279 C THR A 190 4.006 2.470 2.137 1.00 0.00 C ATOM 280 O THR A 190 5.019 2.963 2.630 1.00 0.00 O ATOM 281 CB THR A 190 1.800 3.757 2.010 1.00 0.00 C ATOM 282 OG1 THR A 190 2.180 4.960 2.673 1.00 0.00 O ATOM 283 CG2 THR A 190 1.424 2.807 3.149 1.00 0.00 C ATOM 0 H THR A 190 1.660 2.455 -0.014 1.00 0.00 H new ATOM 0 HA THR A 190 3.636 4.213 1.018 1.00 0.00 H new ATOM 0 HB THR A 190 0.974 3.818 1.301 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.415 5.314 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 190 0.517 3.164 3.636 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.251 1.808 2.748 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.236 2.771 3.876 1.00 0.00 H new