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 174 ASN : amide:sc= -4.63! C(o=-6.6!,f=-12!) USER MOD Set 1.2: A 188 THR OG1 : rot -84:sc= -1.04 USER MOD Set 1.3: A 191 THR OG1 : rot -140:sc= -0.891 USER MOD Set 2.1: A 173 ASN :FLIP amide:sc= -3.67! C(o=-15!,f=-8!) USER MOD Set 2.2: A 177 HIS :FLIP no HD1:sc= -4.34! C(o=-9.4!,f=-8!) USER MOD Single : A 178 ASN : amide:sc= -3.62! C(o=-3.6!,f=-3.5!) USER MOD Single : A 179 CYS SG : rot -4:sc= 0.0653 USER MOD Single : A 181 ASN : amide:sc= -2.28 K(o=-2.3,f=-9.5!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0491) USER MOD Single : A 186 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.47) USER MOD Single : A 187 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.46) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot -46:sc= -0.583! 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 0.797 -7.530 6.273 1.00 0.00 N ATOM 2 CA ASN A 173 -0.049 -6.629 5.508 1.00 0.00 C ATOM 3 C ASN A 173 0.692 -6.192 4.242 1.00 0.00 C ATOM 4 O ASN A 173 1.776 -6.694 3.949 1.00 0.00 O ATOM 5 CB ASN A 173 -0.388 -5.374 6.314 1.00 0.00 C ATOM 6 CG ASN A 173 -1.052 -5.740 7.644 1.00 0.00 C ATOM 7 OD1 ASN A 173 -2.305 -5.308 7.759 1.00 0.00 O flip ATOM 8 ND2 ASN A 173 -0.466 -6.373 8.507 1.00 0.00 N flip ATOM 0 HA ASN A 173 -0.969 -7.159 5.262 1.00 0.00 H new ATOM 0 HB2 ASN A 173 0.520 -4.802 6.502 1.00 0.00 H new ATOM 0 HB3 ASN A 173 -1.054 -4.734 5.735 1.00 0.00 H new ATOM 0 HD21 ASN A 173 0.496 -6.674 8.354 1.00 0.00 H new ATOM 0 HD22 ASN A 173 -0.939 -6.601 9.382 1.00 0.00 H new ATOM 15 N ASN A 174 0.079 -5.260 3.528 1.00 0.00 N ATOM 16 CA ASN A 174 0.667 -4.750 2.302 1.00 0.00 C ATOM 17 C ASN A 174 0.454 -5.765 1.178 1.00 0.00 C ATOM 18 O ASN A 174 -0.098 -5.430 0.131 1.00 0.00 O ATOM 19 CB ASN A 174 2.173 -4.530 2.462 1.00 0.00 C ATOM 20 CG ASN A 174 2.700 -3.550 1.413 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.287 -3.548 0.264 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.632 -2.718 1.869 1.00 0.00 N ATOM 0 H ASN A 174 -0.819 -4.845 3.775 1.00 0.00 H new ATOM 0 HA ASN A 174 0.187 -3.800 2.069 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.384 -4.147 3.460 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.695 -5.482 2.369 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.046 -2.025 1.246 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.933 -2.773 2.842 1.00 0.00 H new ATOM 29 N PHE A 175 0.904 -6.985 1.433 1.00 0.00 N ATOM 30 CA PHE A 175 0.769 -8.052 0.455 1.00 0.00 C ATOM 31 C PHE A 175 -0.669 -8.571 0.406 1.00 0.00 C ATOM 32 O PHE A 175 -1.464 -8.129 -0.423 1.00 0.00 O ATOM 33 CB PHE A 175 1.694 -9.186 0.901 1.00 0.00 C ATOM 34 CG PHE A 175 3.038 -9.218 0.170 1.00 0.00 C ATOM 35 CD1 PHE A 175 3.091 -9.584 -1.138 1.00 0.00 C ATOM 36 CD2 PHE A 175 4.178 -8.880 0.830 1.00 0.00 C ATOM 37 CE1 PHE A 175 4.338 -9.613 -1.816 1.00 0.00 C ATOM 38 CE2 PHE A 175 5.425 -8.910 0.151 1.00 0.00 C ATOM 39 CZ PHE A 175 5.479 -9.276 -1.158 1.00 0.00 C ATOM 0 H PHE A 175 1.362 -7.258 2.302 1.00 0.00 H new ATOM 0 HA PHE A 175 1.027 -7.683 -0.538 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.877 -9.092 1.971 1.00 0.00 H new ATOM 0 HB3 PHE A 175 1.185 -10.138 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 175 2.185 -9.853 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 175 4.135 -8.589 1.869 1.00 0.00 H new ATOM 0 HE1 PHE A 175 4.380 -9.903 -2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 175 6.331 -8.642 0.674 1.00 0.00 H new ATOM 0 HZ PHE A 175 6.427 -9.299 -1.674 1.00 0.00 H new ATOM 49 N VAL A 176 -0.959 -9.503 1.303 1.00 0.00 N ATOM 50 CA VAL A 176 -2.287 -10.087 1.371 1.00 0.00 C ATOM 51 C VAL A 176 -3.310 -8.987 1.666 1.00 0.00 C ATOM 52 O VAL A 176 -4.347 -8.907 1.009 1.00 0.00 O ATOM 53 CB VAL A 176 -2.310 -11.216 2.403 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.742 -11.684 2.673 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.426 -12.382 1.959 1.00 0.00 C ATOM 0 H VAL A 176 -0.297 -9.867 1.988 1.00 0.00 H new ATOM 0 HA VAL A 176 -2.557 -10.533 0.414 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.905 -10.825 3.336 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.730 -12.487 3.410 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.331 -10.850 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.186 -12.049 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.460 -13.171 2.710 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -1.788 -12.771 1.007 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.399 -12.036 1.842 1.00 0.00 H new ATOM 65 N HIS A 177 -2.980 -8.167 2.653 1.00 0.00 N ATOM 66 CA HIS A 177 -3.858 -7.076 3.042 1.00 0.00 C ATOM 67 C HIS A 177 -4.213 -6.239 1.812 1.00 0.00 C ATOM 68 O HIS A 177 -5.214 -5.523 1.812 1.00 0.00 O ATOM 69 CB HIS A 177 -3.226 -6.245 4.162 1.00 0.00 C ATOM 70 CG HIS A 177 -3.525 -6.757 5.550 1.00 0.00 C ATOM 71 ND1 HIS A 177 -3.037 -7.837 6.227 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -4.422 -6.136 6.401 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -3.605 -7.872 7.426 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -4.465 -6.818 7.535 1.00 0.00 N flip ATOM 0 H HIS A 177 -2.118 -8.236 3.194 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.788 -7.478 3.445 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.146 -6.223 4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -3.579 -5.217 4.081 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -4.991 -5.245 6.178 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -3.418 -8.612 8.190 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -5.040 -6.595 8.347 1.00 0.00 H new ATOM 83 N ASN A 178 -3.375 -6.358 0.793 1.00 0.00 N ATOM 84 CA ASN A 178 -3.589 -5.621 -0.442 1.00 0.00 C ATOM 85 C ASN A 178 -5.044 -5.786 -0.883 1.00 0.00 C ATOM 86 O ASN A 178 -5.626 -4.874 -1.469 1.00 0.00 O ATOM 87 CB ASN A 178 -2.692 -6.152 -1.561 1.00 0.00 C ATOM 88 CG ASN A 178 -2.873 -5.334 -2.843 1.00 0.00 C ATOM 89 OD1 ASN A 178 -2.818 -4.115 -2.844 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.090 -6.070 -3.928 1.00 0.00 N ATOM 0 H ASN A 178 -2.547 -6.953 0.797 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.352 -4.573 -0.256 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -1.649 -6.114 -1.245 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -2.928 -7.198 -1.756 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.223 -5.618 -4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -3.124 -7.087 -3.856 1.00 0.00 H new ATOM 97 N CYS A 179 -5.591 -6.955 -0.584 1.00 0.00 N ATOM 98 CA CYS A 179 -6.968 -7.251 -0.942 1.00 0.00 C ATOM 99 C CYS A 179 -7.865 -6.166 -0.341 1.00 0.00 C ATOM 100 O CYS A 179 -8.836 -5.743 -0.967 1.00 0.00 O ATOM 101 CB CYS A 179 -7.383 -8.651 -0.486 1.00 0.00 C ATOM 102 SG CYS A 179 -9.195 -8.849 -0.645 1.00 0.00 S ATOM 0 H CYS A 179 -5.105 -7.709 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 179 -7.072 -7.248 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -6.872 -9.404 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.081 -8.810 0.549 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.723 -7.722 -1.020 1.00 0.00 H new ATOM 108 N VAL A 180 -7.507 -5.747 0.863 1.00 0.00 N ATOM 109 CA VAL A 180 -8.266 -4.719 1.554 1.00 0.00 C ATOM 110 C VAL A 180 -7.603 -3.360 1.325 1.00 0.00 C ATOM 111 O VAL A 180 -8.274 -2.328 1.339 1.00 0.00 O ATOM 112 CB VAL A 180 -8.401 -5.076 3.036 1.00 0.00 C ATOM 113 CG1 VAL A 180 -9.049 -3.932 3.819 1.00 0.00 C ATOM 114 CG2 VAL A 180 -9.186 -6.377 3.217 1.00 0.00 C ATOM 0 H VAL A 180 -6.701 -6.101 1.378 1.00 0.00 H new ATOM 0 HA VAL A 180 -9.278 -4.658 1.154 1.00 0.00 H new ATOM 0 HB VAL A 180 -7.399 -5.230 3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -9.133 -4.212 4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -8.434 -3.036 3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -10.042 -3.732 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -9.268 -6.608 4.279 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -10.184 -6.262 2.793 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -8.667 -7.189 2.708 1.00 0.00 H new ATOM 124 N ASN A 181 -6.295 -3.402 1.119 1.00 0.00 N ATOM 125 CA ASN A 181 -5.535 -2.186 0.888 1.00 0.00 C ATOM 126 C ASN A 181 -5.953 -1.575 -0.451 1.00 0.00 C ATOM 127 O ASN A 181 -6.108 -0.359 -0.562 1.00 0.00 O ATOM 128 CB ASN A 181 -4.034 -2.478 0.825 1.00 0.00 C ATOM 129 CG ASN A 181 -3.228 -1.352 1.476 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.623 -1.512 2.522 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.254 -0.207 0.798 1.00 0.00 N ATOM 0 H ASN A 181 -5.742 -4.259 1.107 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.736 -1.502 1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.822 -3.421 1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -3.726 -2.596 -0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.746 0.605 1.149 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.781 -0.142 -0.073 1.00 0.00 H new ATOM 138 N ILE A 182 -6.125 -2.445 -1.435 1.00 0.00 N ATOM 139 CA ILE A 182 -6.524 -2.007 -2.761 1.00 0.00 C ATOM 140 C ILE A 182 -7.579 -0.907 -2.634 1.00 0.00 C ATOM 141 O ILE A 182 -7.312 0.253 -2.946 1.00 0.00 O ATOM 142 CB ILE A 182 -6.976 -3.199 -3.606 1.00 0.00 C ATOM 143 CG1 ILE A 182 -5.789 -4.087 -3.984 1.00 0.00 C ATOM 144 CG2 ILE A 182 -7.759 -2.734 -4.836 1.00 0.00 C ATOM 145 CD1 ILE A 182 -6.165 -5.568 -3.907 1.00 0.00 C ATOM 0 H ILE A 182 -5.995 -3.452 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 182 -5.675 -1.575 -3.291 1.00 0.00 H new ATOM 0 HB ILE A 182 -7.652 -3.806 -3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -5.456 -3.845 -4.993 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -4.952 -3.885 -3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -8.069 -3.601 -5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -8.640 -2.178 -4.517 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -7.126 -2.092 -5.449 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -5.303 -6.177 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.474 -5.813 -2.891 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -6.986 -5.771 -4.595 1.00 0.00 H new ATOM 157 N THR A 183 -8.755 -1.309 -2.178 1.00 0.00 N ATOM 158 CA THR A 183 -9.852 -0.372 -2.006 1.00 0.00 C ATOM 159 C THR A 183 -9.331 0.970 -1.486 1.00 0.00 C ATOM 160 O THR A 183 -9.888 2.021 -1.801 1.00 0.00 O ATOM 161 CB THR A 183 -10.888 -1.019 -1.086 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.825 -1.612 -1.980 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.712 0.013 -0.313 1.00 0.00 C ATOM 0 H THR A 183 -8.973 -2.272 -1.922 1.00 0.00 H new ATOM 0 HA THR A 183 -10.335 -0.151 -2.958 1.00 0.00 H new ATOM 0 HB THR A 183 -10.384 -1.681 -0.382 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.532 -2.056 -1.466 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.432 -0.500 0.325 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.049 0.620 0.304 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.243 0.655 -1.016 1.00 0.00 H new ATOM 171 N ILE A 184 -8.269 0.890 -0.698 1.00 0.00 N ATOM 172 CA ILE A 184 -7.666 2.084 -0.131 1.00 0.00 C ATOM 173 C ILE A 184 -6.633 2.643 -1.112 1.00 0.00 C ATOM 174 O ILE A 184 -6.889 3.637 -1.790 1.00 0.00 O ATOM 175 CB ILE A 184 -7.099 1.790 1.259 1.00 0.00 C ATOM 176 CG1 ILE A 184 -8.220 1.665 2.293 1.00 0.00 C ATOM 177 CG2 ILE A 184 -6.062 2.842 1.661 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.775 0.810 3.482 1.00 0.00 C ATOM 0 H ILE A 184 -7.811 0.016 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 184 -8.419 2.859 0.015 1.00 0.00 H new ATOM 0 HB ILE A 184 -6.586 0.829 1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -8.511 2.656 2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -9.100 1.220 1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -5.674 2.610 2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -5.243 2.839 0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -6.529 3.827 1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -8.590 0.737 4.203 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -7.508 -0.188 3.133 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.910 1.271 3.958 1.00 0.00 H new ATOM 190 N LYS A 185 -5.486 1.981 -1.154 1.00 0.00 N ATOM 191 CA LYS A 185 -4.413 2.399 -2.041 1.00 0.00 C ATOM 192 C LYS A 185 -3.560 3.457 -1.337 1.00 0.00 C ATOM 193 O LYS A 185 -3.375 4.556 -1.858 1.00 0.00 O ATOM 194 CB LYS A 185 -4.977 2.858 -3.386 1.00 0.00 C ATOM 195 CG LYS A 185 -4.158 2.291 -4.547 1.00 0.00 C ATOM 196 CD LYS A 185 -4.563 0.847 -4.850 1.00 0.00 C ATOM 197 CE LYS A 185 -5.139 0.723 -6.262 1.00 0.00 C ATOM 198 NZ LYS A 185 -4.876 -0.625 -6.813 1.00 0.00 N ATOM 0 H LYS A 185 -5.276 1.158 -0.588 1.00 0.00 H new ATOM 0 HA LYS A 185 -3.757 1.559 -2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.015 2.537 -3.478 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -4.975 3.947 -3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -4.304 2.907 -5.434 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -3.097 2.331 -4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -3.696 0.194 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -5.302 0.512 -4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.213 0.910 -6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -4.696 1.480 -6.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -5.360 -0.726 -7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -3.852 -0.752 -6.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -5.231 -1.345 -6.152 1.00 0.00 H new ATOM 212 N GLN A 186 -3.064 3.088 -0.166 1.00 0.00 N ATOM 213 CA GLN A 186 -2.235 3.992 0.614 1.00 0.00 C ATOM 214 C GLN A 186 -1.008 3.255 1.153 1.00 0.00 C ATOM 215 O GLN A 186 0.124 3.588 0.804 1.00 0.00 O ATOM 216 CB GLN A 186 -3.037 4.627 1.751 1.00 0.00 C ATOM 217 CG GLN A 186 -3.872 5.805 1.243 1.00 0.00 C ATOM 218 CD GLN A 186 -5.061 6.073 2.167 1.00 0.00 C ATOM 219 OE1 GLN A 186 -5.014 5.842 3.365 1.00 0.00 O ATOM 220 NE2 GLN A 186 -6.127 6.571 1.547 1.00 0.00 N ATOM 0 H GLN A 186 -3.220 2.175 0.262 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.894 4.796 -0.039 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.691 3.880 2.200 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.358 4.968 2.533 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.248 6.697 1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.230 5.594 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.099 6.741 0.542 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -6.972 6.783 2.077 1.00 0.00 H new ATOM 229 N HIS A 187 -1.273 2.267 1.995 1.00 0.00 N ATOM 230 CA HIS A 187 -0.204 1.480 2.587 1.00 0.00 C ATOM 231 C HIS A 187 0.697 0.927 1.481 1.00 0.00 C ATOM 232 O HIS A 187 1.717 1.530 1.147 1.00 0.00 O ATOM 233 CB HIS A 187 -0.772 0.385 3.491 1.00 0.00 C ATOM 234 CG HIS A 187 -0.438 0.562 4.953 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.800 0.999 5.392 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.193 0.357 6.071 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.780 1.050 6.716 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.455 0.651 7.135 1.00 0.00 N ATOM 0 H HIS A 187 -2.213 1.993 2.282 1.00 0.00 H new ATOM 0 HA HIS A 187 0.410 2.115 3.226 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.856 0.360 3.377 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -0.393 -0.581 3.157 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.217 0.014 6.088 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.598 1.354 7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.761 0.589 8.106 1.00 0.00 H new ATOM 247 N THR A 188 0.289 -0.213 0.943 1.00 0.00 N ATOM 248 CA THR A 188 1.047 -0.854 -0.117 1.00 0.00 C ATOM 249 C THR A 188 1.643 0.197 -1.058 1.00 0.00 C ATOM 250 O THR A 188 2.722 -0.001 -1.612 1.00 0.00 O ATOM 251 CB THR A 188 0.125 -1.848 -0.824 1.00 0.00 C ATOM 252 OG1 THR A 188 -0.023 -2.912 0.113 1.00 0.00 O ATOM 253 CG2 THR A 188 0.790 -2.507 -2.034 1.00 0.00 C ATOM 0 H THR A 188 -0.557 -0.709 1.222 1.00 0.00 H new ATOM 0 HA THR A 188 1.897 -1.406 0.284 1.00 0.00 H new ATOM 0 HB THR A 188 -0.783 -1.336 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.735 -3.528 0.031 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.092 -3.203 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 188 1.073 -1.741 -2.756 1.00 0.00 H new ATOM 0 HG23 THR A 188 1.680 -3.047 -1.711 1.00 0.00 H new ATOM 261 N VAL A 189 0.912 1.292 -1.207 1.00 0.00 N ATOM 262 CA VAL A 189 1.354 2.374 -2.070 1.00 0.00 C ATOM 263 C VAL A 189 2.581 3.046 -1.451 1.00 0.00 C ATOM 264 O VAL A 189 3.645 3.089 -2.067 1.00 0.00 O ATOM 265 CB VAL A 189 0.201 3.349 -2.319 1.00 0.00 C ATOM 266 CG1 VAL A 189 0.713 4.666 -2.906 1.00 0.00 C ATOM 267 CG2 VAL A 189 -0.862 2.721 -3.224 1.00 0.00 C ATOM 0 H VAL A 189 0.017 1.453 -0.745 1.00 0.00 H new ATOM 0 HA VAL A 189 1.652 1.987 -3.045 1.00 0.00 H new ATOM 0 HB VAL A 189 -0.265 3.570 -1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -0.127 5.341 -3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 189 1.415 5.126 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 189 1.216 4.471 -3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -1.670 3.434 -3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -0.414 2.457 -4.182 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -1.259 1.824 -2.750 1.00 0.00 H new ATOM 277 N THR A 190 2.393 3.552 -0.241 1.00 0.00 N ATOM 278 CA THR A 190 3.472 4.219 0.467 1.00 0.00 C ATOM 279 C THR A 190 4.695 3.305 0.559 1.00 0.00 C ATOM 280 O THR A 190 5.830 3.774 0.504 1.00 0.00 O ATOM 281 CB THR A 190 2.939 4.660 1.832 1.00 0.00 C ATOM 282 OG1 THR A 190 3.729 5.799 2.162 1.00 0.00 O ATOM 283 CG2 THR A 190 3.258 3.652 2.939 1.00 0.00 C ATOM 0 H THR A 190 1.509 3.513 0.267 1.00 0.00 H new ATOM 0 HA THR A 190 3.808 5.106 -0.070 1.00 0.00 H new ATOM 0 HB THR A 190 1.860 4.803 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.449 6.150 3.033 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.858 4.013 3.886 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.805 2.690 2.697 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.338 3.534 3.023 1.00 0.00 H new ATOM 291 N THR A 191 4.421 2.015 0.697 1.00 0.00 N ATOM 292 CA THR A 191 5.486 1.032 0.797 1.00 0.00 C ATOM 293 C THR A 191 5.787 0.431 -0.577 1.00 0.00 C ATOM 294 O THR A 191 6.665 0.913 -1.291 1.00 0.00 O ATOM 295 CB THR A 191 5.071 -0.010 1.838 1.00 0.00 C ATOM 296 OG1 THR A 191 3.674 -0.185 1.615 1.00 0.00 O ATOM 297 CG2 THR A 191 5.155 0.526 3.269 1.00 0.00 C ATOM 0 H THR A 191 3.478 1.629 0.742 1.00 0.00 H new ATOM 0 HA THR A 191 6.418 1.490 1.128 1.00 0.00 H new ATOM 0 HB THR A 191 5.705 -0.891 1.743 1.00 0.00 H new ATOM 0 HG1 THR A 191 3.213 -0.267 2.476 1.00 0.00 H new ATOM 0 HG21 THR A 191 4.850 -0.253 3.968 1.00 0.00 H new ATOM 0 HG22 THR A 191 6.180 0.826 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 191 4.495 1.387 3.374 1.00 0.00 H new ATOM 305 N THR A 192 5.041 -0.613 -0.907 1.00 0.00 N ATOM 306 CA THR A 192 5.218 -1.286 -2.184 1.00 0.00 C ATOM 307 C THR A 192 6.352 -2.309 -2.095 1.00 0.00 C ATOM 308 O THR A 192 6.517 -3.136 -2.990 1.00 0.00 O ATOM 309 CB THR A 192 5.446 -0.216 -3.253 1.00 0.00 C ATOM 310 OG1 THR A 192 4.580 0.848 -2.870 1.00 0.00 O ATOM 311 CG2 THR A 192 4.927 -0.642 -4.628 1.00 0.00 C ATOM 0 H THR A 192 4.313 -1.010 -0.313 1.00 0.00 H new ATOM 0 HA THR A 192 4.330 -1.856 -2.458 1.00 0.00 H new ATOM 0 HB THR A 192 6.511 0.008 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 192 3.695 0.487 -2.652 1.00 0.00 H new ATOM 0 HG21 THR A 192 5.114 0.153 -5.350 1.00 0.00 H new ATOM 0 HG22 THR A 192 5.441 -1.549 -4.946 1.00 0.00 H new ATOM 0 HG23 THR A 192 3.856 -0.834 -4.569 1.00 0.00 H new ATOM 319 N THR A 193 7.104 -2.219 -1.009 1.00 0.00 N ATOM 320 CA THR A 193 8.217 -3.127 -0.791 1.00 0.00 C ATOM 321 C THR A 193 9.132 -3.151 -2.017 1.00 0.00 C ATOM 322 O THR A 193 8.826 -2.535 -3.038 1.00 0.00 O ATOM 323 CB THR A 193 7.645 -4.500 -0.433 1.00 0.00 C ATOM 324 OG1 THR A 193 6.902 -4.266 0.760 1.00 0.00 O ATOM 325 CG2 THR A 193 8.729 -5.492 -0.009 1.00 0.00 C ATOM 0 H THR A 193 6.965 -1.531 -0.269 1.00 0.00 H new ATOM 0 HA THR A 193 8.843 -2.794 0.037 1.00 0.00 H new ATOM 0 HB THR A 193 7.100 -4.901 -1.288 1.00 0.00 H new ATOM 0 HG1 THR A 193 6.495 -5.105 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 193 8.270 -6.450 0.234 1.00 0.00 H new ATOM 0 HG22 THR A 193 9.439 -5.626 -0.825 1.00 0.00 H new ATOM 0 HG23 THR A 193 9.252 -5.107 0.867 1.00 0.00 H new ATOM 333 N LYS A 194 10.238 -3.867 -1.878 1.00 0.00 N ATOM 334 CA LYS A 194 11.199 -3.979 -2.961 1.00 0.00 C ATOM 335 C LYS A 194 12.194 -2.820 -2.875 1.00 0.00 C ATOM 336 O LYS A 194 11.827 -1.665 -3.085 1.00 0.00 O ATOM 337 CB LYS A 194 10.481 -4.074 -4.308 1.00 0.00 C ATOM 338 CG LYS A 194 11.307 -4.875 -5.315 1.00 0.00 C ATOM 339 CD LYS A 194 10.488 -6.025 -5.905 1.00 0.00 C ATOM 340 CE LYS A 194 11.325 -7.303 -5.997 1.00 0.00 C ATOM 341 NZ LYS A 194 10.849 -8.155 -7.110 1.00 0.00 N ATOM 0 H LYS A 194 10.490 -4.376 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 194 11.773 -4.901 -2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 194 9.508 -4.547 -4.173 1.00 0.00 H new ATOM 0 HB3 LYS A 194 10.298 -3.073 -4.698 1.00 0.00 H new ATOM 0 HG2 LYS A 194 11.648 -4.218 -6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 194 12.198 -5.271 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 194 9.609 -6.205 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 194 10.129 -5.749 -6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 194 12.374 -7.048 -6.149 1.00 0.00 H new ATOM 0 HE3 LYS A 194 11.264 -7.853 -5.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 11.427 -9.018 -7.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 9.855 -8.413 -6.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 10.930 -7.633 -8.006 1.00 0.00 H new ATOM 355 N GLY A 195 13.435 -3.169 -2.568 1.00 0.00 N ATOM 356 CA GLY A 195 14.487 -2.172 -2.453 1.00 0.00 C ATOM 357 C GLY A 195 15.250 -2.025 -3.770 1.00 0.00 C ATOM 358 O GLY A 195 15.669 -3.018 -4.362 1.00 0.00 O ATOM 0 H GLY A 195 13.736 -4.128 -2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 195 14.054 -1.212 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 195 15.177 -2.456 -1.659 1.00 0.00 H new TER 362 GLY A 195