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= -8.56! C(o=-15!,f=-19!) USER MOD Set 1.2: A 181 ASN : amide:sc= -1.87 K(o=-15,f=-16) USER MOD Set 1.3: A 188 THR OG1 : rot 137:sc= -4.69! USER MOD Single : A 173 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.21) USER MOD Single : A 174 ASN : amide:sc= -1.61 X(o=-1.6,f=-1.8) USER MOD Single : A 178 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.44) USER MOD Single : A 179 CYS SG : rot -47:sc= -0.0569 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 X(o=0,f=-0.071) USER MOD Single : A 187 HIS : no HD1:sc= -8.49! C(o=-8.5!,f=-12!) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 0.200 -7.712 5.080 1.00 0.00 N ATOM 2 CA ASN A 173 1.223 -7.061 4.280 1.00 0.00 C ATOM 3 C ASN A 173 0.670 -6.784 2.880 1.00 0.00 C ATOM 4 O ASN A 173 -0.524 -6.952 2.636 1.00 0.00 O ATOM 5 CB ASN A 173 2.457 -7.952 4.132 1.00 0.00 C ATOM 6 CG ASN A 173 3.003 -8.362 5.502 1.00 0.00 C ATOM 7 OD1 ASN A 173 2.340 -9.011 6.294 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.247 -7.950 5.734 1.00 0.00 N ATOM 0 HA ASN A 173 1.505 -6.135 4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.201 -8.842 3.557 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.228 -7.422 3.573 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.702 -8.175 6.619 1.00 0.00 H new ATOM 0 HD22 ASN A 173 4.746 -7.410 5.027 1.00 0.00 H new ATOM 15 N ASN A 174 1.565 -6.365 1.997 1.00 0.00 N ATOM 16 CA ASN A 174 1.182 -6.063 0.629 1.00 0.00 C ATOM 17 C ASN A 174 0.163 -7.100 0.148 1.00 0.00 C ATOM 18 O ASN A 174 -0.868 -6.744 -0.418 1.00 0.00 O ATOM 19 CB ASN A 174 2.391 -6.120 -0.307 1.00 0.00 C ATOM 20 CG ASN A 174 3.259 -7.343 -0.008 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.100 -8.408 -0.582 1.00 0.00 O ATOM 22 ND2 ASN A 174 4.187 -7.133 0.924 1.00 0.00 N ATOM 0 H ASN A 174 2.555 -6.228 2.203 1.00 0.00 H new ATOM 0 HA ASN A 174 0.759 -5.059 0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.052 -6.154 -1.342 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.984 -5.213 -0.196 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.817 -7.888 1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.268 -6.217 1.366 1.00 0.00 H new ATOM 29 N PHE A 175 0.490 -8.360 0.393 1.00 0.00 N ATOM 30 CA PHE A 175 -0.384 -9.451 -0.007 1.00 0.00 C ATOM 31 C PHE A 175 -1.825 -9.189 0.434 1.00 0.00 C ATOM 32 O PHE A 175 -2.752 -9.292 -0.367 1.00 0.00 O ATOM 33 CB PHE A 175 0.129 -10.713 0.689 1.00 0.00 C ATOM 34 CG PHE A 175 1.052 -11.571 -0.179 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.523 -12.458 -1.063 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.402 -11.446 -0.066 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.380 -13.254 -1.869 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.259 -12.242 -0.871 1.00 0.00 C ATOM 39 CZ PHE A 175 2.729 -13.130 -1.756 1.00 0.00 C ATOM 0 H PHE A 175 1.347 -8.650 0.863 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.378 -9.554 -1.092 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.663 -10.425 1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.724 -11.316 1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.549 -12.557 -1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 175 2.822 -10.741 0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 175 0.960 -13.958 -2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.331 -12.143 -0.781 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.380 -13.736 -2.368 1.00 0.00 H new ATOM 49 N VAL A 176 -1.968 -8.856 1.708 1.00 0.00 N ATOM 50 CA VAL A 176 -3.281 -8.578 2.266 1.00 0.00 C ATOM 51 C VAL A 176 -3.889 -7.368 1.553 1.00 0.00 C ATOM 52 O VAL A 176 -5.097 -7.151 1.611 1.00 0.00 O ATOM 53 CB VAL A 176 -3.176 -8.390 3.781 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.461 -7.780 4.347 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.844 -9.710 4.476 1.00 0.00 C ATOM 0 H VAL A 176 -1.197 -8.772 2.370 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.952 -9.421 2.102 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.360 -7.695 3.977 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.361 -7.657 5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.637 -6.808 3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -5.302 -8.440 4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.775 -9.548 5.552 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.628 -10.438 4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.891 -10.087 4.104 1.00 0.00 H new ATOM 65 N HIS A 177 -3.021 -6.612 0.896 1.00 0.00 N ATOM 66 CA HIS A 177 -3.457 -5.429 0.173 1.00 0.00 C ATOM 67 C HIS A 177 -4.269 -5.849 -1.052 1.00 0.00 C ATOM 68 O HIS A 177 -4.872 -5.009 -1.720 1.00 0.00 O ATOM 69 CB HIS A 177 -2.264 -4.540 -0.182 1.00 0.00 C ATOM 70 CG HIS A 177 -1.837 -4.634 -1.629 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.319 -3.558 -2.328 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.858 -5.685 -2.498 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.044 -3.955 -3.562 1.00 0.00 C ATOM 74 NE2 HIS A 177 -1.379 -5.273 -3.665 1.00 0.00 N ATOM 0 H HIS A 177 -2.019 -6.796 0.849 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.107 -4.828 0.808 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.515 -3.504 0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.421 -4.810 0.453 1.00 0.00 H new ATOM 0 HD1 HIS A 177 -1.174 -2.619 -1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.205 -6.683 -2.274 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.628 -3.342 -4.348 1.00 0.00 H new ATOM 83 N ASN A 178 -4.261 -7.148 -1.312 1.00 0.00 N ATOM 84 CA ASN A 178 -4.992 -7.689 -2.446 1.00 0.00 C ATOM 85 C ASN A 178 -6.493 -7.618 -2.162 1.00 0.00 C ATOM 86 O ASN A 178 -7.308 -7.731 -3.076 1.00 0.00 O ATOM 87 CB ASN A 178 -4.625 -9.154 -2.689 1.00 0.00 C ATOM 88 CG ASN A 178 -5.662 -9.838 -3.583 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.876 -9.466 -4.726 1.00 0.00 O ATOM 90 ND2 ASN A 178 -6.291 -10.855 -3.001 1.00 0.00 N ATOM 0 H ASN A 178 -3.760 -7.842 -0.757 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.732 -7.101 -3.326 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -3.642 -9.214 -3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.558 -9.679 -1.736 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.001 -11.377 -3.515 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -6.063 -11.113 -2.041 1.00 0.00 H new ATOM 97 N CYS A 179 -6.814 -7.432 -0.891 1.00 0.00 N ATOM 98 CA CYS A 179 -8.203 -7.344 -0.474 1.00 0.00 C ATOM 99 C CYS A 179 -8.344 -6.163 0.489 1.00 0.00 C ATOM 100 O CYS A 179 -9.398 -5.970 1.091 1.00 0.00 O ATOM 101 CB CYS A 179 -8.690 -8.652 0.153 1.00 0.00 C ATOM 102 SG CYS A 179 -10.517 -8.720 0.122 1.00 0.00 S ATOM 0 H CYS A 179 -6.135 -7.340 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.836 -7.177 -1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.277 -9.501 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.333 -8.727 1.180 1.00 0.00 H new ATOM 0 HG CYS A 179 -11.001 -7.589 0.542 1.00 0.00 H new ATOM 108 N VAL A 180 -7.263 -5.403 0.604 1.00 0.00 N ATOM 109 CA VAL A 180 -7.252 -4.247 1.483 1.00 0.00 C ATOM 110 C VAL A 180 -6.914 -2.996 0.669 1.00 0.00 C ATOM 111 O VAL A 180 -7.557 -1.959 0.822 1.00 0.00 O ATOM 112 CB VAL A 180 -6.286 -4.483 2.646 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.712 -3.160 3.159 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.966 -5.259 3.775 1.00 0.00 C ATOM 0 H VAL A 180 -6.390 -5.566 0.103 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.237 -4.092 1.923 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.458 -5.087 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -5.029 -3.356 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.174 -2.660 2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.524 -2.520 3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -6.257 -5.413 4.589 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.822 -4.693 4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.304 -6.225 3.400 1.00 0.00 H new ATOM 124 N ASN A 181 -5.905 -3.136 -0.178 1.00 0.00 N ATOM 125 CA ASN A 181 -5.473 -2.030 -1.017 1.00 0.00 C ATOM 126 C ASN A 181 -6.667 -1.509 -1.820 1.00 0.00 C ATOM 127 O ASN A 181 -6.638 -0.388 -2.324 1.00 0.00 O ATOM 128 CB ASN A 181 -4.396 -2.476 -2.006 1.00 0.00 C ATOM 129 CG ASN A 181 -3.609 -1.277 -2.538 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.440 -1.089 -2.244 1.00 0.00 O ATOM 131 ND2 ASN A 181 -4.313 -0.480 -3.337 1.00 0.00 N ATOM 0 H ASN A 181 -5.374 -3.998 -0.302 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.067 -1.254 -0.369 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.716 -3.174 -1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.858 -3.009 -2.837 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.877 0.347 -3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -5.289 -0.696 -3.542 1.00 0.00 H new ATOM 138 N ILE A 182 -7.688 -2.348 -1.914 1.00 0.00 N ATOM 139 CA ILE A 182 -8.888 -1.987 -2.647 1.00 0.00 C ATOM 140 C ILE A 182 -9.738 -1.044 -1.794 1.00 0.00 C ATOM 141 O ILE A 182 -10.573 -0.308 -2.318 1.00 0.00 O ATOM 142 CB ILE A 182 -9.634 -3.241 -3.106 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.751 -4.105 -4.009 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.959 -2.876 -3.779 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.169 -5.289 -3.235 1.00 0.00 C ATOM 0 H ILE A 182 -7.708 -3.277 -1.494 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.629 -1.447 -3.558 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.874 -3.837 -2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.335 -4.470 -4.854 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.942 -3.500 -4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.469 -3.786 -4.096 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.588 -2.334 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.765 -2.248 -4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.545 -5.887 -3.900 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.566 -4.920 -2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.981 -5.905 -2.847 1.00 0.00 H new ATOM 157 N THR A 183 -9.497 -1.096 -0.492 1.00 0.00 N ATOM 158 CA THR A 183 -10.229 -0.255 0.439 1.00 0.00 C ATOM 159 C THR A 183 -9.338 0.880 0.949 1.00 0.00 C ATOM 160 O THR A 183 -9.834 1.873 1.478 1.00 0.00 O ATOM 161 CB THR A 183 -10.771 -1.148 1.556 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.652 -2.046 0.887 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.680 -0.389 2.526 1.00 0.00 C ATOM 0 H THR A 183 -8.805 -1.708 -0.060 1.00 0.00 H new ATOM 0 HA THR A 183 -11.074 0.231 -0.049 1.00 0.00 H new ATOM 0 HB THR A 183 -9.938 -1.585 2.106 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.047 -2.663 1.538 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.037 -1.070 3.299 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.120 0.424 2.989 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.531 0.021 1.982 1.00 0.00 H new ATOM 171 N ILE A 184 -8.039 0.694 0.769 1.00 0.00 N ATOM 172 CA ILE A 184 -7.073 1.691 1.203 1.00 0.00 C ATOM 173 C ILE A 184 -6.538 2.442 -0.018 1.00 0.00 C ATOM 174 O ILE A 184 -6.415 3.666 0.007 1.00 0.00 O ATOM 175 CB ILE A 184 -5.980 1.042 2.055 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.526 0.620 3.420 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.766 1.964 2.183 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.483 -0.179 4.204 1.00 0.00 C ATOM 0 H ILE A 184 -7.632 -0.131 0.329 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.550 2.430 1.847 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.645 0.136 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -6.816 1.504 3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.425 0.018 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.004 1.479 2.793 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.360 2.171 1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.068 2.899 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.896 -0.467 5.171 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.214 -1.074 3.643 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.595 0.434 4.357 1.00 0.00 H new ATOM 190 N LYS A 185 -6.234 1.678 -1.057 1.00 0.00 N ATOM 191 CA LYS A 185 -5.714 2.255 -2.284 1.00 0.00 C ATOM 192 C LYS A 185 -4.282 2.740 -2.048 1.00 0.00 C ATOM 193 O LYS A 185 -3.827 3.683 -2.696 1.00 0.00 O ATOM 194 CB LYS A 185 -6.654 3.346 -2.803 1.00 0.00 C ATOM 195 CG LYS A 185 -6.759 3.301 -4.329 1.00 0.00 C ATOM 196 CD LYS A 185 -8.163 2.884 -4.770 1.00 0.00 C ATOM 197 CE LYS A 185 -8.138 2.278 -6.175 1.00 0.00 C ATOM 198 NZ LYS A 185 -7.905 0.819 -6.107 1.00 0.00 N ATOM 0 H LYS A 185 -6.338 0.663 -1.074 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.671 1.502 -3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.643 3.218 -2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.290 4.324 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.520 4.281 -4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.026 2.600 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.570 2.159 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.825 3.750 -4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -9.083 2.478 -6.680 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.354 2.750 -6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -7.891 0.424 -7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -6.992 0.634 -5.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.668 0.371 -5.560 1.00 0.00 H new ATOM 212 N GLN A 186 -3.611 2.072 -1.122 1.00 0.00 N ATOM 213 CA GLN A 186 -2.239 2.423 -0.793 1.00 0.00 C ATOM 214 C GLN A 186 -1.509 1.214 -0.206 1.00 0.00 C ATOM 215 O GLN A 186 -0.798 0.507 -0.919 1.00 0.00 O ATOM 216 CB GLN A 186 -2.193 3.612 0.168 1.00 0.00 C ATOM 217 CG GLN A 186 -0.889 3.619 0.969 1.00 0.00 C ATOM 218 CD GLN A 186 -0.471 5.048 1.324 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.303 5.686 0.629 1.00 0.00 O ATOM 220 NE2 GLN A 186 -1.024 5.511 2.441 1.00 0.00 N ATOM 0 H GLN A 186 -3.991 1.290 -0.589 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.730 2.720 -1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.284 4.542 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -3.042 3.567 0.849 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.015 3.036 1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -0.100 3.139 0.390 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -1.664 4.923 2.975 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -0.808 6.454 2.764 1.00 0.00 H new ATOM 229 N HIS A 187 -1.710 1.012 1.089 1.00 0.00 N ATOM 230 CA HIS A 187 -1.080 -0.099 1.780 1.00 0.00 C ATOM 231 C HIS A 187 0.346 -0.286 1.257 1.00 0.00 C ATOM 232 O HIS A 187 1.249 0.466 1.622 1.00 0.00 O ATOM 233 CB HIS A 187 -1.927 -1.366 1.657 1.00 0.00 C ATOM 234 CG HIS A 187 -1.355 -2.561 2.383 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.126 -2.533 3.020 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.856 -3.816 2.567 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.093 -3.723 3.559 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.981 -4.518 3.277 1.00 0.00 N ATOM 0 H HIS A 187 -2.301 1.600 1.677 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.014 0.121 2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.925 -1.162 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.039 -1.615 0.602 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.804 -4.178 2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 187 0.967 -4.014 4.123 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -1.092 -5.490 3.564 1.00 0.00 H new ATOM 247 N THR A 188 0.505 -1.293 0.410 1.00 0.00 N ATOM 248 CA THR A 188 1.805 -1.589 -0.166 1.00 0.00 C ATOM 249 C THR A 188 2.580 -0.296 -0.423 1.00 0.00 C ATOM 250 O THR A 188 3.690 -0.122 0.078 1.00 0.00 O ATOM 251 CB THR A 188 1.583 -2.426 -1.428 1.00 0.00 C ATOM 252 OG1 THR A 188 1.504 -3.765 -0.946 1.00 0.00 O ATOM 253 CG2 THR A 188 2.805 -2.431 -2.348 1.00 0.00 C ATOM 0 H THR A 188 -0.246 -1.914 0.109 1.00 0.00 H new ATOM 0 HA THR A 188 2.420 -2.169 0.522 1.00 0.00 H new ATOM 0 HB THR A 188 0.721 -2.042 -1.973 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.772 -4.233 -1.399 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.595 -3.039 -3.228 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.032 -1.411 -2.657 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.660 -2.847 -1.815 1.00 0.00 H new ATOM 261 N VAL A 189 1.966 0.579 -1.206 1.00 0.00 N ATOM 262 CA VAL A 189 2.586 1.852 -1.536 1.00 0.00 C ATOM 263 C VAL A 189 3.293 2.407 -0.299 1.00 0.00 C ATOM 264 O VAL A 189 4.450 2.820 -0.374 1.00 0.00 O ATOM 265 CB VAL A 189 1.537 2.811 -2.106 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.095 4.231 -2.212 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.024 2.321 -3.462 1.00 0.00 C ATOM 0 H VAL A 189 1.046 0.432 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 189 3.342 1.720 -2.310 1.00 0.00 H new ATOM 0 HB VAL A 189 0.693 2.832 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.331 4.893 -2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.388 4.581 -1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 189 2.964 4.232 -2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.280 3.020 -3.844 1.00 0.00 H new ATOM 0 HG22 VAL A 189 1.856 2.256 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.570 1.337 -3.345 1.00 0.00 H new ATOM 277 N THR A 190 2.570 2.396 0.811 1.00 0.00 N ATOM 278 CA THR A 190 3.115 2.893 2.064 1.00 0.00 C ATOM 279 C THR A 190 4.588 2.501 2.197 1.00 0.00 C ATOM 280 O THR A 190 5.401 3.286 2.683 1.00 0.00 O ATOM 281 CB THR A 190 2.240 2.364 3.202 1.00 0.00 C ATOM 282 OG1 THR A 190 2.494 3.262 4.280 1.00 0.00 O ATOM 283 CG2 THR A 190 2.718 1.008 3.727 1.00 0.00 C ATOM 0 H THR A 190 1.612 2.051 0.869 1.00 0.00 H new ATOM 0 HA THR A 190 3.097 3.982 2.100 1.00 0.00 H new ATOM 0 HB THR A 190 1.210 2.277 2.857 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.965 2.994 5.060 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.063 0.678 4.533 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.696 0.277 2.919 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.737 1.102 4.103 1.00 0.00 H new