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 173 ASN : amide:sc= 0.131 K(o=0.66,f=-2.9!) USER MOD Set 1.2: A 174 ASN : amide:sc= 0.532 K(o=0.66,f=-2.8!) USER MOD Single : A 177 HIS : no HD1:sc= -1.29 K(o=-1.3,f=0.13) USER MOD Single : A 178 ASN : amide:sc= -1.73! C(o=-1.7!,f=-4.4!) USER MOD Single : A 179 CYS SG : rot -20:sc= 0.0896 USER MOD Single : A 181 ASN : amide:sc= -1.39! C(o=-1.4!,f=-15!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0338) USER MOD Single : A 186 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 187 HIS : no HE2:sc= -3.79 X(o=-3.8,f=-4.1!) USER MOD Single : A 188 THR OG1 : rot 160:sc= -4.1! USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 180:sc= 0 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 -0.032 -9.978 3.212 1.00 0.00 N ATOM 2 CA ASN A 173 0.653 -8.697 3.259 1.00 0.00 C ATOM 3 C ASN A 173 0.219 -7.847 2.064 1.00 0.00 C ATOM 4 O ASN A 173 -0.888 -8.009 1.552 1.00 0.00 O ATOM 5 CB ASN A 173 2.171 -8.882 3.182 1.00 0.00 C ATOM 6 CG ASN A 173 2.889 -7.912 4.122 1.00 0.00 C ATOM 7 OD1 ASN A 173 2.748 -6.703 4.035 1.00 0.00 O ATOM 8 ND2 ASN A 173 3.666 -8.506 5.022 1.00 0.00 N ATOM 0 HA ASN A 173 0.396 -8.211 4.200 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.430 -9.908 3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.509 -8.720 2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.189 -7.945 5.694 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.739 -9.523 5.040 1.00 0.00 H new ATOM 15 N ASN A 174 1.113 -6.959 1.654 1.00 0.00 N ATOM 16 CA ASN A 174 0.836 -6.083 0.529 1.00 0.00 C ATOM 17 C ASN A 174 0.082 -6.865 -0.548 1.00 0.00 C ATOM 18 O ASN A 174 -0.715 -6.295 -1.292 1.00 0.00 O ATOM 19 CB ASN A 174 2.132 -5.555 -0.090 1.00 0.00 C ATOM 20 CG ASN A 174 3.281 -6.544 0.116 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.745 -6.775 1.221 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.712 -7.113 -1.005 1.00 0.00 N ATOM 0 H ASN A 174 2.030 -6.828 2.081 1.00 0.00 H new ATOM 0 HA ASN A 174 0.242 -5.245 0.893 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.985 -5.380 -1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.389 -4.595 0.358 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.476 -7.788 -0.973 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.279 -6.874 -1.897 1.00 0.00 H new ATOM 29 N PHE A 175 0.360 -8.159 -0.597 1.00 0.00 N ATOM 30 CA PHE A 175 -0.282 -9.026 -1.571 1.00 0.00 C ATOM 31 C PHE A 175 -1.714 -9.360 -1.148 1.00 0.00 C ATOM 32 O PHE A 175 -2.669 -8.987 -1.829 1.00 0.00 O ATOM 33 CB PHE A 175 0.535 -10.319 -1.626 1.00 0.00 C ATOM 34 CG PHE A 175 1.507 -10.391 -2.805 1.00 0.00 C ATOM 35 CD1 PHE A 175 1.032 -10.545 -4.071 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.847 -10.302 -2.588 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.935 -10.612 -5.165 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.749 -10.368 -3.683 1.00 0.00 C ATOM 39 CZ PHE A 175 3.274 -10.523 -4.948 1.00 0.00 C ATOM 0 H PHE A 175 1.021 -8.629 0.022 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.324 -8.529 -2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.097 -10.421 -0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.148 -11.167 -1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.032 -10.616 -4.244 1.00 0.00 H new ATOM 0 HD2 PHE A 175 3.225 -10.181 -1.583 1.00 0.00 H new ATOM 0 HE1 PHE A 175 1.558 -10.734 -6.170 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.813 -10.295 -3.511 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.961 -10.575 -5.780 1.00 0.00 H new ATOM 49 N VAL A 176 -1.819 -10.058 -0.027 1.00 0.00 N ATOM 50 CA VAL A 176 -3.119 -10.444 0.495 1.00 0.00 C ATOM 51 C VAL A 176 -3.892 -9.190 0.907 1.00 0.00 C ATOM 52 O VAL A 176 -4.991 -8.944 0.412 1.00 0.00 O ATOM 53 CB VAL A 176 -2.945 -11.444 1.640 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.286 -11.736 2.320 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.288 -12.734 1.147 1.00 0.00 C ATOM 0 H VAL A 176 -1.025 -10.366 0.534 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.706 -10.948 -0.273 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.284 -10.994 2.381 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.135 -12.449 3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.699 -10.811 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.980 -12.156 1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.176 -13.427 1.981 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.912 -13.189 0.378 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.307 -12.506 0.730 1.00 0.00 H new ATOM 65 N HIS A 177 -3.288 -8.431 1.809 1.00 0.00 N ATOM 66 CA HIS A 177 -3.907 -7.209 2.294 1.00 0.00 C ATOM 67 C HIS A 177 -4.380 -6.368 1.106 1.00 0.00 C ATOM 68 O HIS A 177 -5.271 -5.532 1.249 1.00 0.00 O ATOM 69 CB HIS A 177 -2.954 -6.446 3.217 1.00 0.00 C ATOM 70 CG HIS A 177 -2.671 -7.149 4.523 1.00 0.00 C ATOM 71 ND1 HIS A 177 -2.830 -6.534 5.754 1.00 0.00 N ATOM 72 CD2 HIS A 177 -2.242 -8.418 4.778 1.00 0.00 C ATOM 73 CE1 HIS A 177 -2.505 -7.404 6.700 1.00 0.00 C ATOM 74 NE2 HIS A 177 -2.141 -8.570 6.092 1.00 0.00 N ATOM 0 H HIS A 177 -2.376 -8.638 2.217 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.783 -7.454 2.894 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.012 -6.281 2.694 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -3.378 -5.464 3.429 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.022 -9.171 4.036 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -2.525 -7.222 7.764 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.840 -9.420 6.570 1.00 0.00 H new ATOM 83 N ASN A 178 -3.765 -6.620 -0.040 1.00 0.00 N ATOM 84 CA ASN A 178 -4.114 -5.897 -1.251 1.00 0.00 C ATOM 85 C ASN A 178 -5.636 -5.800 -1.362 1.00 0.00 C ATOM 86 O ASN A 178 -6.183 -4.710 -1.518 1.00 0.00 O ATOM 87 CB ASN A 178 -3.593 -6.622 -2.494 1.00 0.00 C ATOM 88 CG ASN A 178 -3.762 -5.757 -3.744 1.00 0.00 C ATOM 89 OD1 ASN A 178 -3.736 -4.538 -3.696 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.936 -6.453 -4.864 1.00 0.00 N ATOM 0 H ASN A 178 -3.027 -7.315 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.662 -4.907 -1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.540 -6.871 -2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.129 -7.562 -2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -4.058 -5.967 -5.753 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -3.948 -7.473 -4.834 1.00 0.00 H new ATOM 97 N CYS A 179 -6.278 -6.957 -1.278 1.00 0.00 N ATOM 98 CA CYS A 179 -7.727 -7.016 -1.368 1.00 0.00 C ATOM 99 C CYS A 179 -8.308 -5.903 -0.494 1.00 0.00 C ATOM 100 O CYS A 179 -9.303 -5.277 -0.860 1.00 0.00 O ATOM 101 CB CYS A 179 -8.262 -8.393 -0.968 1.00 0.00 C ATOM 102 SG CYS A 179 -10.092 -8.383 -0.986 1.00 0.00 S ATOM 0 H CYS A 179 -5.821 -7.860 -1.149 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.037 -6.864 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.888 -9.151 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.901 -8.658 0.026 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.520 -7.157 -0.920 1.00 0.00 H new ATOM 108 N VAL A 180 -7.664 -5.688 0.642 1.00 0.00 N ATOM 109 CA VAL A 180 -8.104 -4.660 1.571 1.00 0.00 C ATOM 110 C VAL A 180 -7.503 -3.316 1.158 1.00 0.00 C ATOM 111 O VAL A 180 -8.107 -2.267 1.380 1.00 0.00 O ATOM 112 CB VAL A 180 -7.748 -5.061 3.004 1.00 0.00 C ATOM 113 CG1 VAL A 180 -8.084 -3.939 3.987 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.445 -6.364 3.398 1.00 0.00 C ATOM 0 H VAL A 180 -6.839 -6.208 0.942 1.00 0.00 H new ATOM 0 HA VAL A 180 -9.188 -4.555 1.539 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.672 -5.231 3.047 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.821 -4.250 4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.520 -3.044 3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.151 -3.722 3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -8.175 -6.626 4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.525 -6.234 3.330 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -8.133 -7.162 2.724 1.00 0.00 H new ATOM 124 N ASN A 181 -6.319 -3.389 0.567 1.00 0.00 N ATOM 125 CA ASN A 181 -5.630 -2.190 0.122 1.00 0.00 C ATOM 126 C ASN A 181 -6.432 -1.533 -1.003 1.00 0.00 C ATOM 127 O ASN A 181 -6.263 -0.345 -1.279 1.00 0.00 O ATOM 128 CB ASN A 181 -4.239 -2.524 -0.423 1.00 0.00 C ATOM 129 CG ASN A 181 -3.315 -1.307 -0.353 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.452 -0.440 0.495 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.371 -1.291 -1.288 1.00 0.00 N ATOM 0 H ASN A 181 -5.820 -4.260 0.386 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.532 -1.521 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.808 -3.345 0.149 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.321 -2.864 -1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.704 -0.520 -1.326 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.313 -2.050 -1.967 1.00 0.00 H new ATOM 138 N ILE A 182 -7.288 -2.333 -1.621 1.00 0.00 N ATOM 139 CA ILE A 182 -8.117 -1.843 -2.710 1.00 0.00 C ATOM 140 C ILE A 182 -9.123 -0.828 -2.163 1.00 0.00 C ATOM 141 O ILE A 182 -9.804 -0.148 -2.928 1.00 0.00 O ATOM 142 CB ILE A 182 -8.766 -3.010 -3.456 1.00 0.00 C ATOM 143 CG1 ILE A 182 -7.712 -4.009 -3.935 1.00 0.00 C ATOM 144 CG2 ILE A 182 -9.644 -2.507 -4.604 1.00 0.00 C ATOM 145 CD1 ILE A 182 -6.375 -3.312 -4.198 1.00 0.00 C ATOM 0 H ILE A 182 -7.426 -3.317 -1.389 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.507 -1.322 -3.448 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.418 -3.539 -2.761 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -7.578 -4.789 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.057 -4.498 -4.846 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -10.093 -3.357 -5.118 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.431 -1.866 -4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -9.034 -1.939 -5.307 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -5.643 -4.045 -4.537 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.507 -2.549 -4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -6.021 -2.845 -3.279 1.00 0.00 H new ATOM 157 N THR A 183 -9.183 -0.756 -0.841 1.00 0.00 N ATOM 158 CA THR A 183 -10.093 0.165 -0.182 1.00 0.00 C ATOM 159 C THR A 183 -9.314 1.298 0.488 1.00 0.00 C ATOM 160 O THR A 183 -9.863 2.370 0.739 1.00 0.00 O ATOM 161 CB THR A 183 -10.955 -0.639 0.795 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.842 -1.371 -0.046 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.880 0.250 1.628 1.00 0.00 C ATOM 0 H THR A 183 -8.616 -1.321 -0.209 1.00 0.00 H new ATOM 0 HA THR A 183 -10.754 0.648 -0.901 1.00 0.00 H new ATOM 0 HB THR A 183 -10.310 -1.214 1.459 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.436 -1.921 0.506 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.469 -0.370 2.304 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.283 0.954 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.548 0.801 0.966 1.00 0.00 H new ATOM 171 N ILE A 184 -8.046 1.023 0.757 1.00 0.00 N ATOM 172 CA ILE A 184 -7.185 2.006 1.393 1.00 0.00 C ATOM 173 C ILE A 184 -6.410 2.770 0.317 1.00 0.00 C ATOM 174 O ILE A 184 -6.314 3.996 0.368 1.00 0.00 O ATOM 175 CB ILE A 184 -6.291 1.339 2.439 1.00 0.00 C ATOM 176 CG1 ILE A 184 -7.039 1.148 3.759 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.989 2.121 2.626 1.00 0.00 C ATOM 178 CD1 ILE A 184 -6.316 0.144 4.659 1.00 0.00 C ATOM 0 H ILE A 184 -7.594 0.133 0.546 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.780 2.738 1.938 1.00 0.00 H new ATOM 0 HB ILE A 184 -6.022 0.347 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -7.127 2.105 4.273 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -8.052 0.799 3.560 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.371 1.626 3.375 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.450 2.161 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.217 3.134 2.957 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -6.869 0.027 5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.251 -0.819 4.152 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -5.312 0.508 4.876 1.00 0.00 H new ATOM 190 N LYS A 185 -5.877 2.014 -0.632 1.00 0.00 N ATOM 191 CA LYS A 185 -5.113 2.604 -1.718 1.00 0.00 C ATOM 192 C LYS A 185 -3.751 3.061 -1.189 1.00 0.00 C ATOM 193 O LYS A 185 -3.259 4.122 -1.567 1.00 0.00 O ATOM 194 CB LYS A 185 -5.915 3.718 -2.393 1.00 0.00 C ATOM 195 CG LYS A 185 -5.727 3.686 -3.912 1.00 0.00 C ATOM 196 CD LYS A 185 -6.837 2.874 -4.584 1.00 0.00 C ATOM 197 CE LYS A 185 -6.654 2.849 -6.103 1.00 0.00 C ATOM 198 NZ LYS A 185 -5.518 1.977 -6.474 1.00 0.00 N ATOM 0 H LYS A 185 -5.959 0.998 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.922 1.864 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.972 3.608 -2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.599 4.686 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.727 4.703 -4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.757 3.252 -4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.833 1.855 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -7.808 3.305 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.566 2.490 -6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.479 3.860 -6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -5.491 1.863 -7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.629 2.408 -6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -5.634 1.046 -6.026 1.00 0.00 H new ATOM 212 N GLN A 186 -3.182 2.235 -0.323 1.00 0.00 N ATOM 213 CA GLN A 186 -1.887 2.541 0.261 1.00 0.00 C ATOM 214 C GLN A 186 -1.159 1.250 0.644 1.00 0.00 C ATOM 215 O GLN A 186 -0.683 0.521 -0.225 1.00 0.00 O ATOM 216 CB GLN A 186 -2.037 3.465 1.471 1.00 0.00 C ATOM 217 CG GLN A 186 -2.501 4.858 1.042 1.00 0.00 C ATOM 218 CD GLN A 186 -2.478 5.832 2.223 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.439 6.316 2.641 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.678 6.091 2.734 1.00 0.00 N ATOM 0 H GLN A 186 -3.594 1.355 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.288 3.065 -0.484 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.754 3.039 2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.085 3.540 1.996 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.856 5.231 0.246 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.510 4.799 0.634 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.508 5.651 2.336 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -3.769 6.729 3.524 1.00 0.00 H new ATOM 229 N HIS A 187 -1.097 1.007 1.945 1.00 0.00 N ATOM 230 CA HIS A 187 -0.436 -0.182 2.453 1.00 0.00 C ATOM 231 C HIS A 187 0.809 -0.476 1.613 1.00 0.00 C ATOM 232 O HIS A 187 1.843 0.167 1.783 1.00 0.00 O ATOM 233 CB HIS A 187 -1.408 -1.363 2.506 1.00 0.00 C ATOM 234 CG HIS A 187 -0.786 -2.649 2.996 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.418 -2.687 3.679 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.212 -3.941 2.896 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.694 -3.950 3.970 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.317 -4.726 3.484 1.00 0.00 N ATOM 0 H HIS A 187 -1.494 1.614 2.662 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.108 -0.010 3.478 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.243 -1.104 3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.819 -1.527 1.510 1.00 0.00 H new ATOM 0 HD1 HIS A 187 0.994 -1.880 3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.123 -4.270 2.419 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.567 -4.303 4.499 1.00 0.00 H new ATOM 247 N THR A 188 0.668 -1.449 0.724 1.00 0.00 N ATOM 248 CA THR A 188 1.768 -1.835 -0.142 1.00 0.00 C ATOM 249 C THR A 188 2.596 -0.609 -0.532 1.00 0.00 C ATOM 250 O THR A 188 3.824 -0.646 -0.490 1.00 0.00 O ATOM 251 CB THR A 188 1.184 -2.581 -1.344 1.00 0.00 C ATOM 252 OG1 THR A 188 0.479 -3.675 -0.764 1.00 0.00 O ATOM 253 CG2 THR A 188 2.263 -3.245 -2.202 1.00 0.00 C ATOM 0 H THR A 188 -0.191 -1.981 0.585 1.00 0.00 H new ATOM 0 HA THR A 188 2.459 -2.505 0.371 1.00 0.00 H new ATOM 0 HB THR A 188 0.609 -1.887 -1.957 1.00 0.00 H new ATOM 0 HG1 THR A 188 -0.179 -4.017 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 188 1.795 -3.760 -3.041 1.00 0.00 H new ATOM 0 HG22 THR A 188 2.947 -2.485 -2.579 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.817 -3.964 -1.598 1.00 0.00 H new ATOM 261 N VAL A 189 1.890 0.448 -0.904 1.00 0.00 N ATOM 262 CA VAL A 189 2.544 1.683 -1.301 1.00 0.00 C ATOM 263 C VAL A 189 3.697 1.976 -0.340 1.00 0.00 C ATOM 264 O VAL A 189 4.824 2.217 -0.773 1.00 0.00 O ATOM 265 CB VAL A 189 1.521 2.819 -1.370 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.204 4.156 -1.663 1.00 0.00 C ATOM 267 CG2 VAL A 189 0.437 2.519 -2.407 1.00 0.00 C ATOM 0 H VAL A 189 0.871 0.475 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 189 2.969 1.585 -2.300 1.00 0.00 H new ATOM 0 HB VAL A 189 1.040 2.895 -0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.454 4.946 -1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.921 4.379 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 189 2.725 4.097 -2.619 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -0.277 3.342 -2.436 1.00 0.00 H new ATOM 0 HG22 VAL A 189 0.895 2.402 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -0.081 1.599 -2.136 1.00 0.00 H new ATOM 277 N THR A 190 3.378 1.945 0.945 1.00 0.00 N ATOM 278 CA THR A 190 4.375 2.204 1.970 1.00 0.00 C ATOM 279 C THR A 190 5.646 1.399 1.694 1.00 0.00 C ATOM 280 O THR A 190 6.754 1.904 1.866 1.00 0.00 O ATOM 281 CB THR A 190 3.744 1.896 3.330 1.00 0.00 C ATOM 282 OG1 THR A 190 4.549 2.620 4.257 1.00 0.00 O ATOM 283 CG2 THR A 190 3.925 0.434 3.742 1.00 0.00 C ATOM 0 H THR A 190 2.443 1.744 1.300 1.00 0.00 H new ATOM 0 HA THR A 190 4.684 3.249 1.967 1.00 0.00 H new ATOM 0 HB THR A 190 2.681 2.135 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.210 2.478 5.165 1.00 0.00 H new ATOM 0 HG21 THR A 190 3.459 0.269 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.457 -0.214 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.988 0.203 3.806 1.00 0.00 H new ATOM 291 N THR A 191 5.443 0.161 1.269 1.00 0.00 N ATOM 292 CA THR A 191 6.560 -0.719 0.967 1.00 0.00 C ATOM 293 C THR A 191 7.304 -0.228 -0.276 1.00 0.00 C ATOM 294 O THR A 191 8.530 -0.119 -0.267 1.00 0.00 O ATOM 295 CB THR A 191 6.016 -2.141 0.826 1.00 0.00 C ATOM 296 OG1 THR A 191 5.358 -2.386 2.066 1.00 0.00 O ATOM 297 CG2 THR A 191 7.127 -3.192 0.781 1.00 0.00 C ATOM 0 H THR A 191 4.522 -0.254 1.126 1.00 0.00 H new ATOM 0 HA THR A 191 7.296 -0.715 1.771 1.00 0.00 H new ATOM 0 HB THR A 191 5.414 -2.210 -0.080 1.00 0.00 H new ATOM 0 HG1 THR A 191 4.974 -3.288 2.060 1.00 0.00 H new ATOM 0 HG21 THR A 191 6.686 -4.184 0.680 1.00 0.00 H new ATOM 0 HG22 THR A 191 7.779 -2.996 -0.071 1.00 0.00 H new ATOM 0 HG23 THR A 191 7.709 -3.146 1.701 1.00 0.00 H new ATOM 305 N THR A 192 6.533 0.057 -1.315 1.00 0.00 N ATOM 306 CA THR A 192 7.105 0.534 -2.563 1.00 0.00 C ATOM 307 C THR A 192 7.880 1.833 -2.332 1.00 0.00 C ATOM 308 O THR A 192 9.063 1.920 -2.659 1.00 0.00 O ATOM 309 CB THR A 192 5.970 0.676 -3.580 1.00 0.00 C ATOM 310 OG1 THR A 192 5.660 -0.666 -3.943 1.00 0.00 O ATOM 311 CG2 THR A 192 6.433 1.320 -4.887 1.00 0.00 C ATOM 0 H THR A 192 5.517 -0.033 -1.318 1.00 0.00 H new ATOM 0 HA THR A 192 7.831 -0.175 -2.962 1.00 0.00 H new ATOM 0 HB THR A 192 5.167 1.272 -3.147 1.00 0.00 H new ATOM 0 HG1 THR A 192 4.932 -0.668 -4.599 1.00 0.00 H new ATOM 0 HG21 THR A 192 5.590 1.397 -5.573 1.00 0.00 H new ATOM 0 HG22 THR A 192 6.827 2.316 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 192 7.213 0.707 -5.338 1.00 0.00 H new ATOM 319 N THR A 193 7.183 2.809 -1.771 1.00 0.00 N ATOM 320 CA THR A 193 7.790 4.099 -1.492 1.00 0.00 C ATOM 321 C THR A 193 7.289 4.647 -0.155 1.00 0.00 C ATOM 322 O THR A 193 6.319 4.138 0.404 1.00 0.00 O ATOM 323 CB THR A 193 7.500 5.024 -2.676 1.00 0.00 C ATOM 324 OG1 THR A 193 8.470 4.655 -3.652 1.00 0.00 O ATOM 325 CG2 THR A 193 7.820 6.488 -2.368 1.00 0.00 C ATOM 0 H THR A 193 6.202 2.732 -1.502 1.00 0.00 H new ATOM 0 HA THR A 193 8.871 4.012 -1.386 1.00 0.00 H new ATOM 0 HB THR A 193 6.451 4.933 -2.958 1.00 0.00 H new ATOM 0 HG1 THR A 193 8.352 5.205 -4.454 1.00 0.00 H new ATOM 0 HG21 THR A 193 7.596 7.101 -3.241 1.00 0.00 H new ATOM 0 HG22 THR A 193 7.216 6.823 -1.525 1.00 0.00 H new ATOM 0 HG23 THR A 193 8.877 6.585 -2.118 1.00 0.00 H new ATOM 333 N LYS A 194 7.972 5.680 0.318 1.00 0.00 N ATOM 334 CA LYS A 194 7.607 6.303 1.579 1.00 0.00 C ATOM 335 C LYS A 194 8.270 5.543 2.729 1.00 0.00 C ATOM 336 O LYS A 194 7.763 4.514 3.172 1.00 0.00 O ATOM 337 CB LYS A 194 6.085 6.406 1.706 1.00 0.00 C ATOM 338 CG LYS A 194 5.679 7.724 2.367 1.00 0.00 C ATOM 339 CD LYS A 194 4.285 7.619 2.989 1.00 0.00 C ATOM 340 CE LYS A 194 4.366 7.589 4.516 1.00 0.00 C ATOM 341 NZ LYS A 194 3.042 7.879 5.111 1.00 0.00 N ATOM 0 H LYS A 194 8.775 6.101 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 194 7.977 7.328 1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 194 5.628 6.334 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 194 5.708 5.569 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 194 6.405 7.988 3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 194 5.692 8.525 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 194 3.676 8.465 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 194 3.790 6.717 2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 194 4.714 6.611 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 194 5.095 8.322 4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 3.115 7.855 6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 2.724 8.822 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 2.355 7.164 4.795 1.00 0.00 H new ATOM 355 N GLY A 195 9.395 6.080 3.180 1.00 0.00 N ATOM 356 CA GLY A 195 10.133 5.465 4.270 1.00 0.00 C ATOM 357 C GLY A 195 10.124 6.359 5.511 1.00 0.00 C ATOM 358 O GLY A 195 10.920 6.162 6.429 1.00 0.00 O ATOM 0 H GLY A 195 9.813 6.934 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 195 9.693 4.497 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 195 11.161 5.279 3.959 1.00 0.00 H new TER 362 GLY A 195