USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 178 ASN : amide:sc= -0.0297 K(o=-1.9,f=-3.9) USER MOD Set 1.2: A 181 ASN : amide:sc= -1.83 K(o=-1.9,f=-5.3) USER MOD Set 2.1: A 177 HIS : no HD1:sc= -6.28! C(o=-11!,f=-9!) USER MOD Set 2.2: A 187 HIS : no HE2:sc= -4.52 K(o=-11,f=-14!) USER MOD Single : A 173 ASN : amide:sc= -0.719 X(o=-0.72,f=-0.76) USER MOD Single : A 174 ASN : amide:sc= -0.727 K(o=-0.73,f=-3.5) USER MOD Single : A 179 CYS SG : rot -12:sc= 0.0624 USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -133:sc= 0.891 (180deg=-1.54!) USER MOD Single : A 186 GLN : amide:sc= -3.3! K(o=-3.3!,f=-2.1) USER MOD Single : A 188 THR OG1 : rot -140:sc= -1.63 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 103:sc= 0.735 USER MOD Single : A 192 THR OG1 : rot 109:sc= -0.263! USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 160:sc= -6.4! (180deg=-7.25!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.710 -8.948 2.800 1.00 0.00 N ATOM 2 CA ASN A 173 1.378 -7.656 3.374 1.00 0.00 C ATOM 3 C ASN A 173 0.978 -6.693 2.256 1.00 0.00 C ATOM 4 O ASN A 173 0.524 -5.581 2.521 1.00 0.00 O ATOM 5 CB ASN A 173 2.578 -7.055 4.109 1.00 0.00 C ATOM 6 CG ASN A 173 2.318 -6.980 5.614 1.00 0.00 C ATOM 7 OD1 ASN A 173 2.010 -5.936 6.165 1.00 0.00 O ATOM 8 ND2 ASN A 173 2.459 -8.142 6.246 1.00 0.00 N ATOM 0 HA ASN A 173 0.559 -7.801 4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.465 -7.659 3.919 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.784 -6.057 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 173 2.307 -8.196 7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.719 -8.979 5.723 1.00 0.00 H new ATOM 15 N ASN A 174 1.160 -7.154 1.027 1.00 0.00 N ATOM 16 CA ASN A 174 0.824 -6.347 -0.134 1.00 0.00 C ATOM 17 C ASN A 174 -0.211 -7.088 -0.982 1.00 0.00 C ATOM 18 O ASN A 174 -1.127 -6.474 -1.528 1.00 0.00 O ATOM 19 CB ASN A 174 2.056 -6.095 -1.004 1.00 0.00 C ATOM 20 CG ASN A 174 2.444 -7.352 -1.785 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.715 -8.402 -1.226 1.00 0.00 O ATOM 22 ND2 ASN A 174 2.454 -7.189 -3.105 1.00 0.00 N ATOM 0 H ASN A 174 1.536 -8.077 0.810 1.00 0.00 H new ATOM 0 HA ASN A 174 0.431 -5.394 0.220 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.854 -5.279 -1.698 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.890 -5.781 -0.377 1.00 0.00 H new ATOM 0 HD21 ASN A 174 2.699 -7.970 -3.713 1.00 0.00 H new ATOM 0 HD22 ASN A 174 2.217 -6.283 -3.509 1.00 0.00 H new ATOM 29 N PHE A 175 -0.030 -8.398 -1.068 1.00 0.00 N ATOM 30 CA PHE A 175 -0.937 -9.230 -1.842 1.00 0.00 C ATOM 31 C PHE A 175 -2.208 -9.541 -1.048 1.00 0.00 C ATOM 32 O PHE A 175 -3.306 -9.166 -1.455 1.00 0.00 O ATOM 33 CB PHE A 175 -0.201 -10.538 -2.138 1.00 0.00 C ATOM 34 CG PHE A 175 0.082 -10.770 -3.624 1.00 0.00 C ATOM 35 CD1 PHE A 175 1.239 -10.316 -4.175 1.00 0.00 C ATOM 36 CD2 PHE A 175 -0.824 -11.431 -4.392 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.501 -10.532 -5.553 1.00 0.00 C ATOM 38 CE2 PHE A 175 -0.562 -11.647 -5.772 1.00 0.00 C ATOM 39 CZ PHE A 175 0.596 -11.193 -6.323 1.00 0.00 C ATOM 0 H PHE A 175 0.731 -8.904 -0.615 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.229 -8.712 -2.756 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.743 -10.543 -1.594 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.793 -11.370 -1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 175 1.959 -9.791 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -1.743 -11.792 -3.954 1.00 0.00 H new ATOM 0 HE1 PHE A 175 2.420 -10.171 -5.990 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -1.282 -12.171 -6.383 1.00 0.00 H new ATOM 0 HZ PHE A 175 0.796 -11.357 -7.371 1.00 0.00 H new ATOM 49 N VAL A 176 -2.015 -10.222 0.071 1.00 0.00 N ATOM 50 CA VAL A 176 -3.131 -10.588 0.927 1.00 0.00 C ATOM 51 C VAL A 176 -3.808 -9.319 1.445 1.00 0.00 C ATOM 52 O VAL A 176 -5.034 -9.221 1.448 1.00 0.00 O ATOM 53 CB VAL A 176 -2.651 -11.511 2.049 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.810 -11.911 2.964 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.949 -12.746 1.481 1.00 0.00 C ATOM 0 H VAL A 176 -1.102 -10.530 0.405 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.877 -11.147 0.363 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.926 -10.960 2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.441 -12.567 3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.247 -11.017 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.569 -12.434 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.618 -13.385 2.300 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.642 -13.299 0.847 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.086 -12.435 0.892 1.00 0.00 H new ATOM 65 N HIS A 177 -2.980 -8.376 1.872 1.00 0.00 N ATOM 66 CA HIS A 177 -3.484 -7.116 2.391 1.00 0.00 C ATOM 67 C HIS A 177 -4.075 -6.290 1.248 1.00 0.00 C ATOM 68 O HIS A 177 -4.680 -5.244 1.481 1.00 0.00 O ATOM 69 CB HIS A 177 -2.391 -6.370 3.159 1.00 0.00 C ATOM 70 CG HIS A 177 -1.769 -7.172 4.276 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.192 -6.585 5.389 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.640 -8.520 4.443 1.00 0.00 C ATOM 73 CE1 HIS A 177 -0.738 -7.546 6.181 1.00 0.00 C ATOM 74 NE2 HIS A 177 -1.017 -8.744 5.592 1.00 0.00 N ATOM 0 H HIS A 177 -1.963 -8.460 1.869 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.284 -7.306 3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.609 -6.072 2.460 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.813 -5.455 3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.987 -9.277 3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.235 -7.405 7.127 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -0.785 -9.661 5.973 1.00 0.00 H new ATOM 83 N ASN A 178 -3.880 -6.790 0.037 1.00 0.00 N ATOM 84 CA ASN A 178 -4.387 -6.110 -1.144 1.00 0.00 C ATOM 85 C ASN A 178 -5.912 -6.012 -1.055 1.00 0.00 C ATOM 86 O ASN A 178 -6.482 -4.944 -1.272 1.00 0.00 O ATOM 87 CB ASN A 178 -4.036 -6.882 -2.417 1.00 0.00 C ATOM 88 CG ASN A 178 -4.250 -6.016 -3.660 1.00 0.00 C ATOM 89 OD1 ASN A 178 -4.022 -4.817 -3.660 1.00 0.00 O ATOM 90 ND2 ASN A 178 -4.697 -6.687 -4.717 1.00 0.00 N ATOM 0 H ASN A 178 -3.378 -7.658 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.932 -5.121 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.998 -7.211 -2.373 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.652 -7.779 -2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -4.870 -6.198 -5.596 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -4.867 -7.690 -4.649 1.00 0.00 H new ATOM 97 N CYS A 179 -6.528 -7.142 -0.737 1.00 0.00 N ATOM 98 CA CYS A 179 -7.975 -7.196 -0.617 1.00 0.00 C ATOM 99 C CYS A 179 -8.437 -5.978 0.186 1.00 0.00 C ATOM 100 O CYS A 179 -9.467 -5.381 -0.122 1.00 0.00 O ATOM 101 CB CYS A 179 -8.441 -8.509 0.016 1.00 0.00 C ATOM 102 SG CYS A 179 -10.249 -8.461 0.295 1.00 0.00 S ATOM 0 H CYS A 179 -6.052 -8.026 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.426 -7.167 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.187 -9.346 -0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.923 -8.671 0.961 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.680 -7.244 0.140 1.00 0.00 H new ATOM 108 N VAL A 180 -7.652 -5.647 1.201 1.00 0.00 N ATOM 109 CA VAL A 180 -7.969 -4.512 2.050 1.00 0.00 C ATOM 110 C VAL A 180 -7.444 -3.231 1.399 1.00 0.00 C ATOM 111 O VAL A 180 -8.009 -2.156 1.593 1.00 0.00 O ATOM 112 CB VAL A 180 -7.409 -4.739 3.457 1.00 0.00 C ATOM 113 CG1 VAL A 180 -7.527 -3.472 4.305 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.103 -5.921 4.138 1.00 0.00 C ATOM 0 H VAL A 180 -6.798 -6.145 1.454 1.00 0.00 H new ATOM 0 HA VAL A 180 -9.048 -4.404 2.156 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.350 -4.981 3.362 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.122 -3.661 5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -6.968 -2.665 3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -8.576 -3.186 4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -7.687 -6.061 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.172 -5.720 4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.945 -6.824 3.549 1.00 0.00 H new ATOM 124 N ASN A 181 -6.369 -3.388 0.641 1.00 0.00 N ATOM 125 CA ASN A 181 -5.761 -2.257 -0.040 1.00 0.00 C ATOM 126 C ASN A 181 -6.793 -1.612 -0.967 1.00 0.00 C ATOM 127 O ASN A 181 -6.911 -0.388 -1.014 1.00 0.00 O ATOM 128 CB ASN A 181 -4.572 -2.702 -0.894 1.00 0.00 C ATOM 129 CG ASN A 181 -3.922 -1.507 -1.594 1.00 0.00 C ATOM 130 OD1 ASN A 181 -4.222 -0.357 -1.322 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.017 -1.842 -2.509 1.00 0.00 N ATOM 0 H ASN A 181 -5.903 -4.281 0.483 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.417 -1.552 0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.836 -3.204 -0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.904 -3.427 -1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.527 -1.116 -3.032 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.813 -2.825 -2.688 1.00 0.00 H new ATOM 138 N ILE A 182 -7.515 -2.462 -1.682 1.00 0.00 N ATOM 139 CA ILE A 182 -8.533 -1.991 -2.604 1.00 0.00 C ATOM 140 C ILE A 182 -9.256 -0.791 -1.989 1.00 0.00 C ATOM 141 O ILE A 182 -9.704 0.103 -2.706 1.00 0.00 O ATOM 142 CB ILE A 182 -9.468 -3.134 -3.002 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.848 -3.989 -4.109 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.848 -2.604 -3.392 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.734 -4.879 -3.556 1.00 0.00 C ATOM 0 H ILE A 182 -7.414 -3.476 -1.641 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.076 -1.648 -3.532 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.606 -3.780 -2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.618 -4.608 -4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.448 -3.343 -4.891 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.493 -3.438 -3.670 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.286 -2.073 -2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.751 -1.923 -4.237 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.311 -5.476 -4.364 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.954 -4.256 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.142 -5.540 -2.792 1.00 0.00 H new ATOM 157 N THR A 183 -9.348 -0.810 -0.667 1.00 0.00 N ATOM 158 CA THR A 183 -10.008 0.266 0.053 1.00 0.00 C ATOM 159 C THR A 183 -9.043 1.432 0.273 1.00 0.00 C ATOM 160 O THR A 183 -9.369 2.578 -0.035 1.00 0.00 O ATOM 161 CB THR A 183 -10.570 -0.312 1.354 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.824 -0.870 0.973 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.937 0.775 2.366 1.00 0.00 C ATOM 0 H THR A 183 -8.976 -1.554 -0.076 1.00 0.00 H new ATOM 0 HA THR A 183 -10.837 0.677 -0.523 1.00 0.00 H new ATOM 0 HB THR A 183 -9.839 -0.988 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.256 -1.268 1.757 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.331 0.312 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.049 1.357 2.613 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.693 1.432 1.936 1.00 0.00 H new ATOM 171 N ILE A 184 -7.876 1.100 0.802 1.00 0.00 N ATOM 172 CA ILE A 184 -6.861 2.107 1.067 1.00 0.00 C ATOM 173 C ILE A 184 -6.473 2.791 -0.245 1.00 0.00 C ATOM 174 O ILE A 184 -6.259 4.002 -0.278 1.00 0.00 O ATOM 175 CB ILE A 184 -5.676 1.490 1.812 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.042 1.180 3.265 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.439 2.384 1.712 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.100 0.130 3.857 1.00 0.00 C ATOM 0 H ILE A 184 -7.609 0.148 1.055 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.255 2.880 1.726 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.429 0.543 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.993 2.093 3.858 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.070 0.821 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.612 1.922 2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.165 2.510 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.658 3.358 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.383 -0.071 4.890 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.169 -0.790 3.276 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.076 0.502 3.827 1.00 0.00 H new ATOM 190 N LYS A 185 -6.394 1.986 -1.294 1.00 0.00 N ATOM 191 CA LYS A 185 -6.037 2.500 -2.606 1.00 0.00 C ATOM 192 C LYS A 185 -4.520 2.406 -2.789 1.00 0.00 C ATOM 193 O LYS A 185 -4.042 2.068 -3.869 1.00 0.00 O ATOM 194 CB LYS A 185 -6.594 3.911 -2.799 1.00 0.00 C ATOM 195 CG LYS A 185 -7.031 4.134 -4.249 1.00 0.00 C ATOM 196 CD LYS A 185 -5.824 4.173 -5.186 1.00 0.00 C ATOM 197 CE LYS A 185 -5.987 3.173 -6.332 1.00 0.00 C ATOM 198 NZ LYS A 185 -5.407 1.862 -5.964 1.00 0.00 N ATOM 0 H LYS A 185 -6.571 0.982 -1.263 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.492 1.894 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.442 4.066 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.836 4.646 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.708 3.336 -4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.585 5.069 -4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.705 5.178 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -4.917 3.945 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.044 3.055 -6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.498 3.555 -7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.813 1.514 -6.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.827 1.967 -5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.173 1.182 -5.783 1.00 0.00 H new ATOM 212 N GLN A 186 -3.807 2.714 -1.716 1.00 0.00 N ATOM 213 CA GLN A 186 -2.355 2.669 -1.744 1.00 0.00 C ATOM 214 C GLN A 186 -1.818 2.052 -0.450 1.00 0.00 C ATOM 215 O GLN A 186 -1.504 2.769 0.499 1.00 0.00 O ATOM 216 CB GLN A 186 -1.768 4.063 -1.972 1.00 0.00 C ATOM 217 CG GLN A 186 -2.353 5.074 -0.983 1.00 0.00 C ATOM 218 CD GLN A 186 -3.595 5.753 -1.563 1.00 0.00 C ATOM 219 OE1 GLN A 186 -3.623 6.183 -2.705 1.00 0.00 O ATOM 220 NE2 GLN A 186 -4.617 5.826 -0.715 1.00 0.00 N ATOM 0 H GLN A 186 -4.208 2.996 -0.821 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.046 2.040 -2.579 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.684 4.027 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.975 4.386 -2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.611 4.570 -0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -1.603 5.827 -0.740 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.526 5.446 0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -5.492 6.262 -1.007 1.00 0.00 H new ATOM 229 N HIS A 187 -1.728 0.731 -0.455 1.00 0.00 N ATOM 230 CA HIS A 187 -1.234 0.011 0.706 1.00 0.00 C ATOM 231 C HIS A 187 0.277 -0.190 0.581 1.00 0.00 C ATOM 232 O HIS A 187 1.054 0.722 0.864 1.00 0.00 O ATOM 233 CB HIS A 187 -1.993 -1.306 0.892 1.00 0.00 C ATOM 234 CG HIS A 187 -1.500 -2.139 2.051 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.731 -1.618 3.077 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.676 -3.462 2.335 1.00 0.00 C ATOM 237 CE1 HIS A 187 -0.461 -2.592 3.933 1.00 0.00 C ATOM 238 NE2 HIS A 187 -1.047 -3.734 3.472 1.00 0.00 N ATOM 0 H HIS A 187 -1.989 0.140 -1.244 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.414 0.599 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -3.051 -1.087 1.039 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.913 -1.892 -0.024 1.00 0.00 H new ATOM 0 HD1 HIS A 187 -0.424 -0.649 3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.233 -4.168 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 187 0.121 -2.498 4.838 1.00 0.00 H new ATOM 247 N THR A 188 0.651 -1.389 0.157 1.00 0.00 N ATOM 248 CA THR A 188 2.056 -1.720 -0.009 1.00 0.00 C ATOM 249 C THR A 188 2.830 -0.510 -0.533 1.00 0.00 C ATOM 250 O THR A 188 3.857 -0.133 0.031 1.00 0.00 O ATOM 251 CB THR A 188 2.148 -2.943 -0.923 1.00 0.00 C ATOM 252 OG1 THR A 188 3.313 -3.628 -0.469 1.00 0.00 O ATOM 253 CG2 THR A 188 2.475 -2.569 -2.370 1.00 0.00 C ATOM 0 H THR A 188 0.005 -2.143 -0.076 1.00 0.00 H new ATOM 0 HA THR A 188 2.519 -1.974 0.945 1.00 0.00 H new ATOM 0 HB THR A 188 1.206 -3.490 -0.894 1.00 0.00 H new ATOM 0 HG1 THR A 188 3.810 -3.974 -1.239 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.529 -3.473 -2.976 1.00 0.00 H new ATOM 0 HG22 THR A 188 1.696 -1.915 -2.762 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.434 -2.052 -2.404 1.00 0.00 H new ATOM 261 N VAL A 189 2.311 0.066 -1.608 1.00 0.00 N ATOM 262 CA VAL A 189 2.942 1.226 -2.215 1.00 0.00 C ATOM 263 C VAL A 189 3.422 2.174 -1.114 1.00 0.00 C ATOM 264 O VAL A 189 4.565 2.630 -1.139 1.00 0.00 O ATOM 265 CB VAL A 189 1.976 1.891 -3.198 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.449 3.300 -3.561 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.791 1.034 -4.451 1.00 0.00 C ATOM 0 H VAL A 189 1.460 -0.249 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 189 3.818 0.928 -2.791 1.00 0.00 H new ATOM 0 HB VAL A 189 1.006 1.979 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.745 3.751 -4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.504 3.909 -2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.435 3.245 -4.023 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.100 1.530 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.753 0.899 -4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.388 0.061 -4.170 1.00 0.00 H new ATOM 277 N THR A 190 2.527 2.441 -0.175 1.00 0.00 N ATOM 278 CA THR A 190 2.846 3.327 0.932 1.00 0.00 C ATOM 279 C THR A 190 4.234 3.005 1.490 1.00 0.00 C ATOM 280 O THR A 190 5.001 3.909 1.816 1.00 0.00 O ATOM 281 CB THR A 190 1.730 3.205 1.972 1.00 0.00 C ATOM 282 OG1 THR A 190 1.794 4.431 2.695 1.00 0.00 O ATOM 283 CG2 THR A 190 2.025 2.135 3.025 1.00 0.00 C ATOM 0 H THR A 190 1.581 2.060 -0.157 1.00 0.00 H new ATOM 0 HA THR A 190 2.894 4.366 0.606 1.00 0.00 H new ATOM 0 HB THR A 190 0.791 2.971 1.471 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.103 4.438 3.390 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.202 2.090 3.738 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.137 1.166 2.538 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.947 2.386 3.550 1.00 0.00 H new ATOM 291 N THR A 191 4.514 1.713 1.583 1.00 0.00 N ATOM 292 CA THR A 191 5.797 1.261 2.095 1.00 0.00 C ATOM 293 C THR A 191 6.939 2.029 1.428 1.00 0.00 C ATOM 294 O THR A 191 7.548 2.902 2.045 1.00 0.00 O ATOM 295 CB THR A 191 5.880 -0.253 1.888 1.00 0.00 C ATOM 296 OG1 THR A 191 4.620 -0.736 2.344 1.00 0.00 O ATOM 297 CG2 THR A 191 6.894 -0.917 2.822 1.00 0.00 C ATOM 0 H THR A 191 3.875 0.965 1.313 1.00 0.00 H new ATOM 0 HA THR A 191 5.891 1.464 3.162 1.00 0.00 H new ATOM 0 HB THR A 191 6.148 -0.463 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 191 4.051 -0.942 1.574 1.00 0.00 H new ATOM 0 HG21 THR A 191 6.913 -1.990 2.634 1.00 0.00 H new ATOM 0 HG22 THR A 191 7.884 -0.499 2.640 1.00 0.00 H new ATOM 0 HG23 THR A 191 6.608 -0.735 3.858 1.00 0.00 H new ATOM 305 N THR A 192 7.195 1.677 0.176 1.00 0.00 N ATOM 306 CA THR A 192 8.253 2.323 -0.581 1.00 0.00 C ATOM 307 C THR A 192 9.602 1.671 -0.274 1.00 0.00 C ATOM 308 O THR A 192 10.588 1.917 -0.969 1.00 0.00 O ATOM 309 CB THR A 192 8.217 3.820 -0.264 1.00 0.00 C ATOM 310 OG1 THR A 192 6.827 4.119 -0.160 1.00 0.00 O ATOM 311 CG2 THR A 192 8.697 4.679 -1.435 1.00 0.00 C ATOM 0 H THR A 192 6.688 0.953 -0.332 1.00 0.00 H new ATOM 0 HA THR A 192 8.103 2.199 -1.654 1.00 0.00 H new ATOM 0 HB THR A 192 8.837 4.021 0.610 1.00 0.00 H new ATOM 0 HG1 THR A 192 6.598 4.286 0.778 1.00 0.00 H new ATOM 0 HG21 THR A 192 8.651 5.732 -1.157 1.00 0.00 H new ATOM 0 HG22 THR A 192 9.725 4.414 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 192 8.058 4.504 -2.300 1.00 0.00 H new ATOM 319 N THR A 193 9.605 0.851 0.766 1.00 0.00 N ATOM 320 CA THR A 193 10.817 0.161 1.174 1.00 0.00 C ATOM 321 C THR A 193 11.434 -0.579 -0.015 1.00 0.00 C ATOM 322 O THR A 193 10.716 -1.147 -0.837 1.00 0.00 O ATOM 323 CB THR A 193 10.468 -0.757 2.346 1.00 0.00 C ATOM 324 OG1 THR A 193 10.603 0.078 3.493 1.00 0.00 O ATOM 325 CG2 THR A 193 11.511 -1.855 2.561 1.00 0.00 C ATOM 0 H THR A 193 8.786 0.648 1.339 1.00 0.00 H new ATOM 0 HA THR A 193 11.578 0.865 1.510 1.00 0.00 H new ATOM 0 HB THR A 193 9.493 -1.212 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 193 10.393 -0.438 4.300 1.00 0.00 H new ATOM 0 HG21 THR A 193 11.215 -2.478 3.405 1.00 0.00 H new ATOM 0 HG22 THR A 193 11.583 -2.470 1.664 1.00 0.00 H new ATOM 0 HG23 THR A 193 12.480 -1.401 2.768 1.00 0.00 H new ATOM 333 N LYS A 194 12.758 -0.550 -0.068 1.00 0.00 N ATOM 334 CA LYS A 194 13.479 -1.212 -1.142 1.00 0.00 C ATOM 335 C LYS A 194 14.970 -0.897 -1.018 1.00 0.00 C ATOM 336 O LYS A 194 15.811 -1.783 -1.170 1.00 0.00 O ATOM 337 CB LYS A 194 12.881 -0.837 -2.499 1.00 0.00 C ATOM 338 CG LYS A 194 13.828 -1.214 -3.640 1.00 0.00 C ATOM 339 CD LYS A 194 14.259 0.024 -4.428 1.00 0.00 C ATOM 340 CE LYS A 194 15.705 0.404 -4.103 1.00 0.00 C ATOM 341 NZ LYS A 194 15.741 1.565 -3.185 1.00 0.00 N ATOM 0 H LYS A 194 13.350 -0.078 0.616 1.00 0.00 H new ATOM 0 HA LYS A 194 13.374 -2.294 -1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 194 11.926 -1.345 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 194 12.680 0.234 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 194 14.707 -1.717 -3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 194 13.335 -1.921 -4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 194 14.161 -0.168 -5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 194 13.598 0.858 -4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 194 16.217 -0.444 -3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 194 16.240 0.643 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 16.666 1.604 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 15.592 2.440 -3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 14.990 1.467 -2.472 1.00 0.00 H new ATOM 355 N GLY A 195 15.254 0.368 -0.744 1.00 0.00 N ATOM 356 CA GLY A 195 16.630 0.812 -0.599 1.00 0.00 C ATOM 357 C GLY A 195 16.708 2.337 -0.495 1.00 0.00 C ATOM 358 O GLY A 195 17.064 2.873 0.552 1.00 0.00 O ATOM 0 H GLY A 195 14.554 1.100 -0.619 1.00 0.00 H new ATOM 0 HA2 GLY A 195 17.069 0.361 0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 195 17.217 0.472 -1.452 1.00 0.00 H new TER 362 GLY A 195