USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 177 HIS : no HE2:sc= -9.01! C(o=-11!,f=-10!) USER MOD Set 1.2: A 181 ASN : amide:sc= -0.535 K(o=-11,f=-22!) USER MOD Set 1.3: A 188 THR OG1 : rot 101:sc= -1.02 USER MOD Single : A 173 ASN : amide:sc= -0.105 K(o=-0.1,f=-2.1!) USER MOD Single : A 174 ASN : amide:sc= -2.05 K(o=-2.1,f=-7.5!) USER MOD Single : A 178 ASN : amide:sc= -0.675 K(o=-0.67,f=-1.6!) 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 :FLIP amide:sc= -2.93! C(o=-3.5!,f=-2.9!) USER MOD Single : A 187 HIS : no HD1:sc= -2.99 X(o=-3,f=-2.6!) USER MOD Single : A 190 THR OG1 : rot -114:sc= 1.2 USER MOD Single : A 191 THR OG1 : rot -39:sc= 0.173 USER MOD Single : A 192 THR OG1 : rot 12:sc= 0.943 USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.075 -7.905 2.908 1.00 0.00 N ATOM 2 CA ASN A 173 1.905 -7.594 1.758 1.00 0.00 C ATOM 3 C ASN A 173 1.011 -7.337 0.543 1.00 0.00 C ATOM 4 O ASN A 173 -0.214 -7.329 0.660 1.00 0.00 O ATOM 5 CB ASN A 173 2.838 -8.759 1.420 1.00 0.00 C ATOM 6 CG ASN A 173 4.114 -8.701 2.262 1.00 0.00 C ATOM 7 OD1 ASN A 173 4.385 -7.739 2.960 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.881 -9.783 2.157 1.00 0.00 N ATOM 0 HA ASN A 173 2.500 -6.714 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.324 -9.704 1.596 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.095 -8.729 0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 173 5.755 -9.841 2.680 1.00 0.00 H new ATOM 0 HD22 ASN A 173 4.595 -10.554 1.554 1.00 0.00 H new ATOM 15 N ASN A 174 1.657 -7.136 -0.596 1.00 0.00 N ATOM 16 CA ASN A 174 0.936 -6.880 -1.831 1.00 0.00 C ATOM 17 C ASN A 174 -0.292 -7.790 -1.896 1.00 0.00 C ATOM 18 O ASN A 174 -1.420 -7.309 -1.998 1.00 0.00 O ATOM 19 CB ASN A 174 1.810 -7.176 -3.051 1.00 0.00 C ATOM 20 CG ASN A 174 2.694 -8.401 -2.808 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.481 -8.456 -1.877 1.00 0.00 O ATOM 22 ND2 ASN A 174 2.521 -9.378 -3.694 1.00 0.00 N ATOM 0 H ASN A 174 2.673 -7.145 -0.689 1.00 0.00 H new ATOM 0 HA ASN A 174 0.647 -5.829 -1.842 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.178 -7.346 -3.923 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.434 -6.311 -3.274 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.064 -10.238 -3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 174 1.845 -9.267 -4.450 1.00 0.00 H new ATOM 29 N PHE A 175 -0.031 -9.087 -1.836 1.00 0.00 N ATOM 30 CA PHE A 175 -1.102 -10.069 -1.888 1.00 0.00 C ATOM 31 C PHE A 175 -2.229 -9.702 -0.921 1.00 0.00 C ATOM 32 O PHE A 175 -3.387 -9.597 -1.322 1.00 0.00 O ATOM 33 CB PHE A 175 -0.500 -11.410 -1.465 1.00 0.00 C ATOM 34 CG PHE A 175 0.123 -12.204 -2.617 1.00 0.00 C ATOM 35 CD1 PHE A 175 -0.675 -12.874 -3.490 1.00 0.00 C ATOM 36 CD2 PHE A 175 1.475 -12.238 -2.765 1.00 0.00 C ATOM 37 CE1 PHE A 175 -0.097 -13.610 -4.559 1.00 0.00 C ATOM 38 CE2 PHE A 175 2.052 -12.973 -3.834 1.00 0.00 C ATOM 39 CZ PHE A 175 1.255 -13.644 -4.708 1.00 0.00 C ATOM 0 H PHE A 175 0.906 -9.481 -1.752 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.521 -10.110 -2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.262 -11.231 -0.706 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.278 -12.015 -0.999 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -1.748 -12.847 -3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 175 2.109 -11.707 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -0.731 -14.142 -5.253 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.125 -12.999 -3.953 1.00 0.00 H new ATOM 0 HZ PHE A 175 1.695 -14.204 -5.520 1.00 0.00 H new ATOM 49 N VAL A 176 -1.851 -9.517 0.335 1.00 0.00 N ATOM 50 CA VAL A 176 -2.815 -9.165 1.363 1.00 0.00 C ATOM 51 C VAL A 176 -3.473 -7.831 1.003 1.00 0.00 C ATOM 52 O VAL A 176 -4.532 -7.495 1.532 1.00 0.00 O ATOM 53 CB VAL A 176 -2.136 -9.144 2.734 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.092 -8.631 3.812 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.593 -10.528 3.097 1.00 0.00 C ATOM 0 H VAL A 176 -0.890 -9.604 0.664 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.605 -9.914 1.418 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.293 -8.456 2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -2.584 -8.626 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.410 -7.618 3.564 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.964 -9.282 3.865 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.115 -10.486 4.076 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.413 -11.245 3.124 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.863 -10.840 2.350 1.00 0.00 H new ATOM 65 N HIS A 177 -2.819 -7.108 0.106 1.00 0.00 N ATOM 66 CA HIS A 177 -3.327 -5.818 -0.331 1.00 0.00 C ATOM 67 C HIS A 177 -4.586 -6.024 -1.176 1.00 0.00 C ATOM 68 O HIS A 177 -5.263 -5.059 -1.532 1.00 0.00 O ATOM 69 CB HIS A 177 -2.243 -5.027 -1.065 1.00 0.00 C ATOM 70 CG HIS A 177 -2.422 -4.984 -2.564 1.00 0.00 C ATOM 71 ND1 HIS A 177 -2.033 -3.902 -3.334 1.00 0.00 N ATOM 72 CD2 HIS A 177 -2.950 -5.900 -3.425 1.00 0.00 C ATOM 73 CE1 HIS A 177 -2.321 -4.165 -4.600 1.00 0.00 C ATOM 74 NE2 HIS A 177 -2.890 -5.404 -4.654 1.00 0.00 N ATOM 0 H HIS A 177 -1.942 -7.391 -0.330 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.606 -5.219 0.536 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.230 -4.007 -0.682 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.271 -5.465 -0.838 1.00 0.00 H new ATOM 0 HD1 HIS A 177 -1.598 -3.047 -2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -3.349 -6.866 -3.153 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -2.138 -3.513 -5.441 1.00 0.00 H new ATOM 83 N ASN A 178 -4.862 -7.285 -1.474 1.00 0.00 N ATOM 84 CA ASN A 178 -6.028 -7.628 -2.271 1.00 0.00 C ATOM 85 C ASN A 178 -7.289 -7.456 -1.422 1.00 0.00 C ATOM 86 O ASN A 178 -8.395 -7.382 -1.955 1.00 0.00 O ATOM 87 CB ASN A 178 -5.966 -9.084 -2.738 1.00 0.00 C ATOM 88 CG ASN A 178 -7.338 -9.565 -3.214 1.00 0.00 C ATOM 89 OD1 ASN A 178 -8.042 -8.888 -3.945 1.00 0.00 O ATOM 90 ND2 ASN A 178 -7.677 -10.769 -2.761 1.00 0.00 N ATOM 0 H ASN A 178 -4.298 -8.082 -1.178 1.00 0.00 H new ATOM 0 HA ASN A 178 -6.048 -6.971 -3.141 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -5.242 -9.180 -3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.618 -9.717 -1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -8.574 -11.179 -3.023 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -7.040 -11.283 -2.152 1.00 0.00 H new ATOM 97 N CYS A 179 -7.080 -7.398 -0.115 1.00 0.00 N ATOM 98 CA CYS A 179 -8.188 -7.236 0.812 1.00 0.00 C ATOM 99 C CYS A 179 -7.830 -6.120 1.796 1.00 0.00 C ATOM 100 O CYS A 179 -8.554 -5.883 2.762 1.00 0.00 O ATOM 101 CB CYS A 179 -8.520 -8.545 1.530 1.00 0.00 C ATOM 102 SG CYS A 179 -10.295 -8.582 1.975 1.00 0.00 S ATOM 0 H CYS A 179 -6.161 -7.460 0.324 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.089 -6.961 0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.280 -9.393 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.909 -8.642 2.428 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.567 -9.699 2.582 1.00 0.00 H new ATOM 108 N VAL A 180 -6.712 -5.465 1.519 1.00 0.00 N ATOM 109 CA VAL A 180 -6.250 -4.380 2.367 1.00 0.00 C ATOM 110 C VAL A 180 -6.115 -3.106 1.530 1.00 0.00 C ATOM 111 O VAL A 180 -6.595 -2.045 1.927 1.00 0.00 O ATOM 112 CB VAL A 180 -4.948 -4.779 3.063 1.00 0.00 C ATOM 113 CG1 VAL A 180 -4.098 -3.548 3.385 1.00 0.00 C ATOM 114 CG2 VAL A 180 -5.230 -5.596 4.327 1.00 0.00 C ATOM 0 H VAL A 180 -6.112 -5.665 0.719 1.00 0.00 H new ATOM 0 HA VAL A 180 -6.975 -4.175 3.155 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.381 -5.408 2.377 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -3.178 -3.860 3.879 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -3.853 -3.023 2.462 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -4.656 -2.883 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -4.288 -5.867 4.803 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -5.828 -5.002 5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -5.776 -6.501 4.061 1.00 0.00 H new ATOM 124 N ASN A 181 -5.459 -3.253 0.388 1.00 0.00 N ATOM 125 CA ASN A 181 -5.254 -2.127 -0.507 1.00 0.00 C ATOM 126 C ASN A 181 -6.602 -1.467 -0.805 1.00 0.00 C ATOM 127 O ASN A 181 -6.653 -0.305 -1.207 1.00 0.00 O ATOM 128 CB ASN A 181 -4.648 -2.584 -1.835 1.00 0.00 C ATOM 129 CG ASN A 181 -4.012 -1.408 -2.580 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.810 -1.203 -2.559 1.00 0.00 O ATOM 131 ND2 ASN A 181 -4.884 -0.650 -3.239 1.00 0.00 N ATOM 0 H ASN A 181 -5.063 -4.135 0.062 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.573 -1.428 -0.021 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.897 -3.352 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.421 -3.037 -2.455 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -4.559 0.159 -3.768 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -5.878 -0.878 -3.215 1.00 0.00 H new ATOM 138 N ILE A 182 -7.660 -2.234 -0.596 1.00 0.00 N ATOM 139 CA ILE A 182 -9.005 -1.739 -0.837 1.00 0.00 C ATOM 140 C ILE A 182 -9.355 -0.691 0.221 1.00 0.00 C ATOM 141 O ILE A 182 -10.381 -0.019 0.121 1.00 0.00 O ATOM 142 CB ILE A 182 -10.000 -2.898 -0.906 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.770 -3.743 -2.161 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.441 -2.392 -0.813 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.440 -4.495 -2.080 1.00 0.00 C ATOM 0 H ILE A 182 -7.614 -3.197 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 182 -9.060 -1.245 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.830 -3.545 -0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -10.587 -4.454 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -9.776 -3.101 -3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -12.127 -3.237 -0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.582 -1.867 0.132 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.641 -1.711 -1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.301 -5.088 -2.984 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.623 -3.780 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.447 -5.154 -1.212 1.00 0.00 H new ATOM 157 N THR A 183 -8.483 -0.583 1.214 1.00 0.00 N ATOM 158 CA THR A 183 -8.686 0.370 2.290 1.00 0.00 C ATOM 159 C THR A 183 -7.597 1.444 2.264 1.00 0.00 C ATOM 160 O THR A 183 -7.830 2.581 2.673 1.00 0.00 O ATOM 161 CB THR A 183 -8.742 -0.406 3.606 1.00 0.00 C ATOM 162 OG1 THR A 183 -10.081 -0.890 3.668 1.00 0.00 O ATOM 163 CG2 THR A 183 -8.618 0.504 4.829 1.00 0.00 C ATOM 0 H THR A 183 -7.633 -1.141 1.295 1.00 0.00 H new ATOM 0 HA THR A 183 -9.629 0.904 2.171 1.00 0.00 H new ATOM 0 HB THR A 183 -7.943 -1.148 3.623 1.00 0.00 H new ATOM 0 HG1 THR A 183 -10.204 -1.407 4.491 1.00 0.00 H new ATOM 0 HG21 THR A 183 -8.664 -0.098 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 183 -7.666 1.034 4.793 1.00 0.00 H new ATOM 0 HG23 THR A 183 -9.435 1.225 4.830 1.00 0.00 H new ATOM 171 N ILE A 184 -6.430 1.046 1.779 1.00 0.00 N ATOM 172 CA ILE A 184 -5.303 1.961 1.695 1.00 0.00 C ATOM 173 C ILE A 184 -5.325 2.665 0.337 1.00 0.00 C ATOM 174 O ILE A 184 -5.001 3.848 0.242 1.00 0.00 O ATOM 175 CB ILE A 184 -3.994 1.225 1.985 1.00 0.00 C ATOM 176 CG1 ILE A 184 -3.888 0.857 3.467 1.00 0.00 C ATOM 177 CG2 ILE A 184 -2.789 2.041 1.510 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.408 -0.559 3.718 1.00 0.00 C ATOM 0 H ILE A 184 -6.240 0.103 1.440 1.00 0.00 H new ATOM 0 HA ILE A 184 -5.382 2.736 2.458 1.00 0.00 H new ATOM 0 HB ILE A 184 -3.995 0.292 1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -2.850 0.930 3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -4.458 1.569 4.064 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -1.871 1.495 1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -2.864 2.210 0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -2.772 3.000 2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -4.322 -0.796 4.778 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.454 -0.621 3.416 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -3.820 -1.271 3.138 1.00 0.00 H new ATOM 190 N LYS A 185 -5.708 1.908 -0.680 1.00 0.00 N ATOM 191 CA LYS A 185 -5.776 2.445 -2.030 1.00 0.00 C ATOM 192 C LYS A 185 -4.427 2.245 -2.722 1.00 0.00 C ATOM 193 O LYS A 185 -4.376 1.899 -3.901 1.00 0.00 O ATOM 194 CB LYS A 185 -6.245 3.902 -2.003 1.00 0.00 C ATOM 195 CG LYS A 185 -6.997 4.259 -3.286 1.00 0.00 C ATOM 196 CD LYS A 185 -8.214 3.352 -3.479 1.00 0.00 C ATOM 197 CE LYS A 185 -8.027 2.433 -4.687 1.00 0.00 C ATOM 198 NZ LYS A 185 -9.124 1.442 -4.760 1.00 0.00 N ATOM 0 H LYS A 185 -5.975 0.927 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.519 1.906 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.892 4.064 -1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.386 4.562 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.318 5.300 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.329 4.164 -4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.371 2.752 -2.582 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -9.108 3.961 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.003 3.025 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.069 1.919 -4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.981 0.826 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -9.129 0.865 -3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -10.034 1.937 -4.851 1.00 0.00 H new ATOM 212 N GLN A 186 -3.367 2.472 -1.959 1.00 0.00 N ATOM 213 CA GLN A 186 -2.021 2.321 -2.485 1.00 0.00 C ATOM 214 C GLN A 186 -1.123 1.634 -1.455 1.00 0.00 C ATOM 215 O GLN A 186 -0.460 2.301 -0.661 1.00 0.00 O ATOM 216 CB GLN A 186 -1.441 3.675 -2.902 1.00 0.00 C ATOM 217 CG GLN A 186 -1.597 4.707 -1.783 1.00 0.00 C ATOM 218 CD GLN A 186 -0.291 4.867 -1.000 1.00 0.00 C ATOM 219 OE1 GLN A 186 -0.403 4.606 0.298 1.00 0.00 O flip ATOM 220 NE2 GLN A 186 0.749 5.206 -1.541 1.00 0.00 N flip ATOM 0 H GLN A 186 -3.413 2.759 -0.981 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.067 1.693 -3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.386 3.561 -3.152 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.945 4.029 -3.801 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.891 5.667 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.395 4.399 -1.108 1.00 0.00 H new ATOM 0 HE21 GLN A 186 0.765 5.391 -2.544 1.00 0.00 H new ATOM 0 HE22 GLN A 186 1.602 5.304 -0.990 1.00 0.00 H new ATOM 229 N HIS A 187 -1.130 0.310 -1.500 1.00 0.00 N ATOM 230 CA HIS A 187 -0.325 -0.475 -0.580 1.00 0.00 C ATOM 231 C HIS A 187 1.061 -0.711 -1.185 1.00 0.00 C ATOM 232 O HIS A 187 1.964 0.105 -1.014 1.00 0.00 O ATOM 233 CB HIS A 187 -1.039 -1.775 -0.206 1.00 0.00 C ATOM 234 CG HIS A 187 -0.253 -2.660 0.732 1.00 0.00 C ATOM 235 ND1 HIS A 187 1.005 -2.325 1.200 1.00 0.00 N ATOM 236 CD2 HIS A 187 -0.559 -3.869 1.283 1.00 0.00 C ATOM 237 CE1 HIS A 187 1.428 -3.296 1.997 1.00 0.00 C ATOM 238 NE2 HIS A 187 0.457 -4.252 2.047 1.00 0.00 N ATOM 0 H HIS A 187 -1.681 -0.239 -2.160 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.188 0.076 0.351 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.996 -1.532 0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.258 -2.332 -1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.473 -4.422 1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 187 2.375 -3.325 2.515 1.00 0.00 H new ATOM 0 HE2 HIS A 187 0.504 -5.119 2.583 1.00 0.00 H new ATOM 247 N THR A 188 1.184 -1.832 -1.881 1.00 0.00 N ATOM 248 CA THR A 188 2.443 -2.188 -2.511 1.00 0.00 C ATOM 249 C THR A 188 3.144 -0.935 -3.042 1.00 0.00 C ATOM 250 O THR A 188 4.370 -0.840 -2.997 1.00 0.00 O ATOM 251 CB THR A 188 2.152 -3.227 -3.595 1.00 0.00 C ATOM 252 OG1 THR A 188 1.162 -4.069 -3.014 1.00 0.00 O ATOM 253 CG2 THR A 188 3.338 -4.162 -3.843 1.00 0.00 C ATOM 0 H THR A 188 0.431 -2.506 -2.022 1.00 0.00 H new ATOM 0 HA THR A 188 3.134 -2.631 -1.794 1.00 0.00 H new ATOM 0 HB THR A 188 1.890 -2.719 -4.523 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.280 -3.830 -3.369 1.00 0.00 H new ATOM 0 HG21 THR A 188 3.079 -4.880 -4.621 1.00 0.00 H new ATOM 0 HG22 THR A 188 4.201 -3.578 -4.161 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.580 -4.695 -2.923 1.00 0.00 H new ATOM 261 N VAL A 189 2.337 -0.007 -3.533 1.00 0.00 N ATOM 262 CA VAL A 189 2.865 1.235 -4.071 1.00 0.00 C ATOM 263 C VAL A 189 3.801 1.875 -3.043 1.00 0.00 C ATOM 264 O VAL A 189 4.959 2.159 -3.345 1.00 0.00 O ATOM 265 CB VAL A 189 1.716 2.156 -4.488 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.161 3.619 -4.498 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.151 1.745 -5.849 1.00 0.00 C ATOM 0 H VAL A 189 1.321 -0.090 -3.570 1.00 0.00 H new ATOM 0 HA VAL A 189 3.452 1.042 -4.969 1.00 0.00 H new ATOM 0 HB VAL A 189 0.920 2.054 -3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.325 4.251 -4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.493 3.905 -3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 189 2.982 3.745 -5.203 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.336 2.415 -6.122 1.00 0.00 H new ATOM 0 HG22 VAL A 189 1.937 1.804 -6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.777 0.723 -5.794 1.00 0.00 H new ATOM 277 N THR A 190 3.263 2.083 -1.850 1.00 0.00 N ATOM 278 CA THR A 190 4.035 2.685 -0.776 1.00 0.00 C ATOM 279 C THR A 190 5.188 1.765 -0.369 1.00 0.00 C ATOM 280 O THR A 190 6.305 2.228 -0.143 1.00 0.00 O ATOM 281 CB THR A 190 3.077 3.003 0.374 1.00 0.00 C ATOM 282 OG1 THR A 190 3.721 4.061 1.078 1.00 0.00 O ATOM 283 CG2 THR A 190 2.994 1.870 1.398 1.00 0.00 C ATOM 0 H THR A 190 2.302 1.845 -1.604 1.00 0.00 H new ATOM 0 HA THR A 190 4.501 3.617 -1.097 1.00 0.00 H new ATOM 0 HB THR A 190 2.083 3.203 -0.026 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.975 3.752 1.972 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.301 2.147 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.641 0.962 0.909 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.981 1.692 1.824 1.00 0.00 H new ATOM 291 N THR A 191 4.878 0.480 -0.288 1.00 0.00 N ATOM 292 CA THR A 191 5.874 -0.509 0.088 1.00 0.00 C ATOM 293 C THR A 191 6.038 -0.549 1.609 1.00 0.00 C ATOM 294 O THR A 191 5.975 -1.617 2.216 1.00 0.00 O ATOM 295 CB THR A 191 7.170 -0.180 -0.655 1.00 0.00 C ATOM 296 OG1 THR A 191 6.734 0.244 -1.944 1.00 0.00 O ATOM 297 CG2 THR A 191 8.014 -1.424 -0.938 1.00 0.00 C ATOM 0 H THR A 191 3.950 0.100 -0.476 1.00 0.00 H new ATOM 0 HA THR A 191 5.563 -1.513 -0.200 1.00 0.00 H new ATOM 0 HB THR A 191 7.754 0.530 -0.069 1.00 0.00 H new ATOM 0 HG1 THR A 191 5.987 -0.318 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 191 8.922 -1.135 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 191 8.280 -1.905 0.003 1.00 0.00 H new ATOM 0 HG23 THR A 191 7.442 -2.120 -1.552 1.00 0.00 H new ATOM 305 N THR A 192 6.246 0.628 2.180 1.00 0.00 N ATOM 306 CA THR A 192 6.421 0.741 3.619 1.00 0.00 C ATOM 307 C THR A 192 6.322 2.204 4.054 1.00 0.00 C ATOM 308 O THR A 192 5.482 2.554 4.882 1.00 0.00 O ATOM 309 CB THR A 192 7.754 0.086 3.986 1.00 0.00 C ATOM 310 OG1 THR A 192 7.439 -1.298 4.106 1.00 0.00 O ATOM 311 CG2 THR A 192 8.235 0.482 5.384 1.00 0.00 C ATOM 0 H THR A 192 6.297 1.512 1.673 1.00 0.00 H new ATOM 0 HA THR A 192 5.628 0.220 4.157 1.00 0.00 H new ATOM 0 HB THR A 192 8.509 0.362 3.250 1.00 0.00 H new ATOM 0 HG1 THR A 192 6.542 -1.462 3.746 1.00 0.00 H new ATOM 0 HG21 THR A 192 9.185 -0.010 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 192 8.368 1.563 5.430 1.00 0.00 H new ATOM 0 HG23 THR A 192 7.495 0.175 6.124 1.00 0.00 H new ATOM 319 N THR A 193 7.192 3.021 3.478 1.00 0.00 N ATOM 320 CA THR A 193 7.212 4.438 3.796 1.00 0.00 C ATOM 321 C THR A 193 5.796 5.013 3.761 1.00 0.00 C ATOM 322 O THR A 193 4.873 4.370 3.263 1.00 0.00 O ATOM 323 CB THR A 193 8.173 5.127 2.824 1.00 0.00 C ATOM 324 OG1 THR A 193 9.461 4.900 3.389 1.00 0.00 O ATOM 325 CG2 THR A 193 8.023 6.649 2.834 1.00 0.00 C ATOM 0 H THR A 193 7.888 2.728 2.793 1.00 0.00 H new ATOM 0 HA THR A 193 7.573 4.611 4.810 1.00 0.00 H new ATOM 0 HB THR A 193 8.000 4.752 1.815 1.00 0.00 H new ATOM 0 HG1 THR A 193 10.145 5.312 2.821 1.00 0.00 H new ATOM 0 HG21 THR A 193 8.727 7.089 2.128 1.00 0.00 H new ATOM 0 HG22 THR A 193 7.006 6.916 2.547 1.00 0.00 H new ATOM 0 HG23 THR A 193 8.229 7.028 3.835 1.00 0.00 H new ATOM 333 N LYS A 194 5.668 6.218 4.297 1.00 0.00 N ATOM 334 CA LYS A 194 4.378 6.888 4.333 1.00 0.00 C ATOM 335 C LYS A 194 3.481 6.203 5.366 1.00 0.00 C ATOM 336 O LYS A 194 2.932 5.134 5.104 1.00 0.00 O ATOM 337 CB LYS A 194 3.767 6.950 2.931 1.00 0.00 C ATOM 338 CG LYS A 194 3.743 8.386 2.406 1.00 0.00 C ATOM 339 CD LYS A 194 2.363 9.018 2.600 1.00 0.00 C ATOM 340 CE LYS A 194 2.204 9.561 4.021 1.00 0.00 C ATOM 341 NZ LYS A 194 1.610 10.917 3.995 1.00 0.00 N ATOM 0 H LYS A 194 6.436 6.748 4.710 1.00 0.00 H new ATOM 0 HA LYS A 194 4.495 7.924 4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 194 4.342 6.320 2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 194 2.753 6.551 2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 194 4.495 8.980 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 194 4.005 8.395 1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 194 2.224 9.825 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 194 1.589 8.277 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 194 1.571 8.892 4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 194 3.175 9.592 4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 1.509 11.271 4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 2.228 11.557 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 0.675 10.878 3.542 1.00 0.00 H new ATOM 355 N GLY A 195 3.361 6.846 6.518 1.00 0.00 N ATOM 356 CA GLY A 195 2.541 6.311 7.591 1.00 0.00 C ATOM 357 C GLY A 195 3.293 6.342 8.923 1.00 0.00 C ATOM 358 O GLY A 195 3.325 5.346 9.645 1.00 0.00 O ATOM 0 H GLY A 195 3.818 7.733 6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 195 1.622 6.891 7.675 1.00 0.00 H new ATOM 0 HA3 GLY A 195 2.252 5.287 7.356 1.00 0.00 H new TER 362 GLY A 195