USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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=-0.00644 X(o=-0.003,f=-0.24) USER MOD Set 1.2: A 188 THR OG1 : rot -124:sc= 0.0034 USER MOD Set 2.1: A 177 HIS : no HD1:sc= -0.846 K(o=-4.1,f=-7.8) USER MOD Set 2.2: A 187 HIS : no HD1:sc= -3.3! X(o=-4.1!,f=-4.4) USER MOD Single : A 174 ASN : amide:sc= -1.17 K(o=-1.2,f=-6.5!) USER MOD Single : A 178 ASN : amide:sc= -2.68! C(o=-2.7!,f=-10!) USER MOD Single : A 179 CYS SG : rot -19:sc= 0.37 USER MOD Single : A 181 ASN : amide:sc= -3.25! C(o=-3.3!,f=-6.1!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.13) USER MOD Single : A 186 GLN : amide:sc= -6.19! C(o=-6.2!,f=-5.3!) 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= 0.274 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.378 -9.704 1.526 1.00 0.00 N ATOM 2 CA ASN A 173 1.979 -8.492 0.997 1.00 0.00 C ATOM 3 C ASN A 173 0.959 -7.762 0.121 1.00 0.00 C ATOM 4 O ASN A 173 -0.243 -8.005 0.228 1.00 0.00 O ATOM 5 CB ASN A 173 3.200 -8.814 0.133 1.00 0.00 C ATOM 6 CG ASN A 173 4.416 -7.998 0.577 1.00 0.00 C ATOM 7 OD1 ASN A 173 4.326 -6.824 0.895 1.00 0.00 O ATOM 8 ND2 ASN A 173 5.555 -8.685 0.579 1.00 0.00 N ATOM 0 HA ASN A 173 2.287 -7.873 1.840 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.427 -9.878 0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.977 -8.601 -0.912 1.00 0.00 H new ATOM 0 HD21 ASN A 173 6.424 -8.230 0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 173 5.559 -9.666 0.301 1.00 0.00 H new ATOM 15 N ASN A 174 1.474 -6.883 -0.725 1.00 0.00 N ATOM 16 CA ASN A 174 0.622 -6.117 -1.619 1.00 0.00 C ATOM 17 C ASN A 174 -0.510 -7.011 -2.129 1.00 0.00 C ATOM 18 O ASN A 174 -1.612 -6.532 -2.393 1.00 0.00 O ATOM 19 CB ASN A 174 1.408 -5.612 -2.831 1.00 0.00 C ATOM 20 CG ASN A 174 2.363 -6.689 -3.352 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.208 -7.203 -2.639 1.00 0.00 O ATOM 22 ND2 ASN A 174 2.180 -7.000 -4.633 1.00 0.00 N ATOM 0 H ASN A 174 2.471 -6.684 -0.811 1.00 0.00 H new ATOM 0 HA ASN A 174 0.230 -5.265 -1.063 1.00 0.00 H new ATOM 0 HB2 ASN A 174 0.717 -5.320 -3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 174 1.973 -4.721 -2.557 1.00 0.00 H new ATOM 0 HD21 ASN A 174 2.767 -7.708 -5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 174 1.453 -6.530 -5.173 1.00 0.00 H new ATOM 29 N PHE A 175 -0.200 -8.292 -2.252 1.00 0.00 N ATOM 30 CA PHE A 175 -1.177 -9.257 -2.725 1.00 0.00 C ATOM 31 C PHE A 175 -2.266 -9.495 -1.675 1.00 0.00 C ATOM 32 O PHE A 175 -3.447 -9.278 -1.941 1.00 0.00 O ATOM 33 CB PHE A 175 -0.429 -10.568 -2.971 1.00 0.00 C ATOM 34 CG PHE A 175 -0.040 -10.798 -4.433 1.00 0.00 C ATOM 35 CD1 PHE A 175 1.065 -10.193 -4.946 1.00 0.00 C ATOM 36 CD2 PHE A 175 -0.800 -11.607 -5.220 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.426 -10.406 -6.303 1.00 0.00 C ATOM 38 CE2 PHE A 175 -0.438 -11.820 -6.577 1.00 0.00 C ATOM 39 CZ PHE A 175 0.666 -11.215 -7.089 1.00 0.00 C ATOM 0 H PHE A 175 0.715 -8.685 -2.032 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.657 -8.886 -3.631 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.473 -10.580 -2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.052 -11.398 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 175 1.668 -9.551 -4.321 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -1.678 -12.087 -4.813 1.00 0.00 H new ATOM 0 HE1 PHE A 175 2.303 -9.926 -6.710 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -1.040 -12.463 -7.202 1.00 0.00 H new ATOM 0 HZ PHE A 175 0.940 -11.377 -8.121 1.00 0.00 H new ATOM 49 N VAL A 176 -1.828 -9.936 -0.506 1.00 0.00 N ATOM 50 CA VAL A 176 -2.751 -10.205 0.584 1.00 0.00 C ATOM 51 C VAL A 176 -3.354 -8.887 1.074 1.00 0.00 C ATOM 52 O VAL A 176 -4.568 -8.781 1.244 1.00 0.00 O ATOM 53 CB VAL A 176 -2.038 -10.984 1.692 1.00 0.00 C ATOM 54 CG1 VAL A 176 -2.891 -11.036 2.961 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.668 -12.392 1.223 1.00 0.00 C ATOM 0 H VAL A 176 -0.847 -10.114 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.575 -10.831 0.241 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.114 -10.457 1.930 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -2.362 -11.595 3.733 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.081 -10.022 3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.839 -11.528 2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.163 -12.923 2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.573 -12.932 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.004 -12.326 0.361 1.00 0.00 H new ATOM 65 N HIS A 177 -2.479 -7.914 1.285 1.00 0.00 N ATOM 66 CA HIS A 177 -2.910 -6.607 1.750 1.00 0.00 C ATOM 67 C HIS A 177 -3.845 -5.977 0.716 1.00 0.00 C ATOM 68 O HIS A 177 -4.573 -5.035 1.024 1.00 0.00 O ATOM 69 CB HIS A 177 -1.706 -5.723 2.078 1.00 0.00 C ATOM 70 CG HIS A 177 -0.799 -6.290 3.144 1.00 0.00 C ATOM 71 ND1 HIS A 177 -0.123 -5.497 4.054 1.00 0.00 N ATOM 72 CD2 HIS A 177 -0.464 -7.581 3.434 1.00 0.00 C ATOM 73 CE1 HIS A 177 0.584 -6.284 4.852 1.00 0.00 C ATOM 74 NE2 HIS A 177 0.372 -7.575 4.465 1.00 0.00 N ATOM 0 H HIS A 177 -1.473 -8.005 1.142 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.471 -6.714 2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.126 -5.565 1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.064 -4.746 2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -0.819 -8.458 2.913 1.00 0.00 H new ATOM 0 HE1 HIS A 177 1.217 -5.960 5.665 1.00 0.00 H new ATOM 0 HE2 HIS A 177 0.788 -8.400 4.897 1.00 0.00 H new ATOM 83 N ASN A 178 -3.795 -6.524 -0.489 1.00 0.00 N ATOM 84 CA ASN A 178 -4.629 -6.026 -1.571 1.00 0.00 C ATOM 85 C ASN A 178 -6.076 -5.918 -1.086 1.00 0.00 C ATOM 86 O ASN A 178 -6.706 -4.871 -1.231 1.00 0.00 O ATOM 87 CB ASN A 178 -4.602 -6.978 -2.769 1.00 0.00 C ATOM 88 CG ASN A 178 -5.124 -6.287 -4.030 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.295 -5.080 -4.082 1.00 0.00 O ATOM 90 ND2 ASN A 178 -5.366 -7.116 -5.042 1.00 0.00 N ATOM 0 H ASN A 178 -3.191 -7.306 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.243 -5.053 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -3.584 -7.328 -2.937 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.210 -7.857 -2.553 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -5.716 -6.751 -5.928 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.201 -8.117 -4.932 1.00 0.00 H new ATOM 97 N CYS A 179 -6.560 -7.013 -0.518 1.00 0.00 N ATOM 98 CA CYS A 179 -7.921 -7.054 -0.010 1.00 0.00 C ATOM 99 C CYS A 179 -8.191 -5.750 0.745 1.00 0.00 C ATOM 100 O CYS A 179 -9.331 -5.296 0.819 1.00 0.00 O ATOM 101 CB CYS A 179 -8.160 -8.282 0.868 1.00 0.00 C ATOM 102 SG CYS A 179 -9.823 -8.195 1.627 1.00 0.00 S ATOM 0 H CYS A 179 -6.034 -7.879 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.620 -7.143 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.071 -9.189 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.399 -8.337 1.646 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.255 -6.970 1.586 1.00 0.00 H new ATOM 108 N VAL A 180 -7.121 -5.187 1.289 1.00 0.00 N ATOM 109 CA VAL A 180 -7.228 -3.945 2.036 1.00 0.00 C ATOM 110 C VAL A 180 -6.812 -2.777 1.140 1.00 0.00 C ATOM 111 O VAL A 180 -7.341 -1.674 1.266 1.00 0.00 O ATOM 112 CB VAL A 180 -6.404 -4.036 3.321 1.00 0.00 C ATOM 113 CG1 VAL A 180 -6.820 -2.951 4.318 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.515 -5.427 3.947 1.00 0.00 C ATOM 0 H VAL A 180 -6.177 -5.568 1.227 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.260 -3.769 2.339 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.359 -3.869 3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -6.219 -3.038 5.223 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -6.665 -1.968 3.872 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -7.874 -3.073 4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.920 -5.464 4.859 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.558 -5.636 4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.147 -6.173 3.243 1.00 0.00 H new ATOM 124 N ASN A 181 -5.869 -3.060 0.254 1.00 0.00 N ATOM 125 CA ASN A 181 -5.375 -2.048 -0.663 1.00 0.00 C ATOM 126 C ASN A 181 -6.550 -1.459 -1.446 1.00 0.00 C ATOM 127 O ASN A 181 -6.481 -0.325 -1.917 1.00 0.00 O ATOM 128 CB ASN A 181 -4.389 -2.648 -1.668 1.00 0.00 C ATOM 129 CG ASN A 181 -3.641 -1.548 -2.425 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.472 -0.436 -1.951 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.203 -1.919 -3.624 1.00 0.00 N ATOM 0 H ASN A 181 -5.434 -3.977 0.152 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.869 -1.280 -0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.675 -3.286 -1.146 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.925 -3.281 -2.375 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.691 -1.257 -4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.379 -2.866 -3.961 1.00 0.00 H new ATOM 138 N ILE A 182 -7.601 -2.257 -1.562 1.00 0.00 N ATOM 139 CA ILE A 182 -8.790 -1.829 -2.280 1.00 0.00 C ATOM 140 C ILE A 182 -9.566 -0.828 -1.423 1.00 0.00 C ATOM 141 O ILE A 182 -10.509 -0.196 -1.899 1.00 0.00 O ATOM 142 CB ILE A 182 -9.619 -3.041 -2.713 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.094 -3.622 -4.028 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.105 -2.686 -2.796 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.566 -3.689 -4.027 1.00 0.00 C ATOM 0 H ILE A 182 -7.654 -3.198 -1.171 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.515 -1.314 -3.200 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.515 -3.816 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.505 -4.620 -4.178 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -9.434 -3.008 -4.862 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.672 -3.564 -3.106 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.455 -2.354 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.248 -1.887 -3.523 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.219 -4.106 -4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.158 -2.686 -3.901 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -7.230 -4.323 -3.207 1.00 0.00 H new ATOM 157 N THR A 183 -9.141 -0.713 -0.173 1.00 0.00 N ATOM 158 CA THR A 183 -9.784 0.202 0.755 1.00 0.00 C ATOM 159 C THR A 183 -8.821 1.323 1.152 1.00 0.00 C ATOM 160 O THR A 183 -9.253 2.418 1.510 1.00 0.00 O ATOM 161 CB THR A 183 -10.292 -0.613 1.946 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.567 -1.091 1.521 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.609 0.261 3.161 1.00 0.00 C ATOM 0 H THR A 183 -8.359 -1.238 0.219 1.00 0.00 H new ATOM 0 HA THR A 183 -10.638 0.698 0.294 1.00 0.00 H new ATOM 0 HB THR A 183 -9.546 -1.359 2.220 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.968 -1.632 2.233 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.965 -0.367 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.708 0.788 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.380 0.985 2.897 1.00 0.00 H new ATOM 171 N ILE A 184 -7.536 1.010 1.076 1.00 0.00 N ATOM 172 CA ILE A 184 -6.510 1.978 1.424 1.00 0.00 C ATOM 173 C ILE A 184 -5.990 2.644 0.148 1.00 0.00 C ATOM 174 O ILE A 184 -5.675 3.834 0.148 1.00 0.00 O ATOM 175 CB ILE A 184 -5.414 1.317 2.263 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.966 0.836 3.605 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.218 2.256 2.438 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.993 -0.129 4.284 1.00 0.00 C ATOM 0 H ILE A 184 -7.182 0.101 0.779 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.927 2.768 2.049 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.058 0.437 1.728 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -6.148 1.692 4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.926 0.342 3.452 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.453 1.763 3.038 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.807 2.507 1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.542 3.167 2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.410 -0.456 5.237 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -4.832 -0.995 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.042 0.375 4.458 1.00 0.00 H new ATOM 190 N LYS A 185 -5.916 1.849 -0.910 1.00 0.00 N ATOM 191 CA LYS A 185 -5.441 2.347 -2.189 1.00 0.00 C ATOM 192 C LYS A 185 -3.932 2.114 -2.292 1.00 0.00 C ATOM 193 O LYS A 185 -3.449 1.592 -3.296 1.00 0.00 O ATOM 194 CB LYS A 185 -5.852 3.808 -2.382 1.00 0.00 C ATOM 195 CG LYS A 185 -6.152 4.102 -3.852 1.00 0.00 C ATOM 196 CD LYS A 185 -4.893 3.958 -4.709 1.00 0.00 C ATOM 197 CE LYS A 185 -5.069 2.862 -5.763 1.00 0.00 C ATOM 198 NZ LYS A 185 -3.833 2.059 -5.886 1.00 0.00 N ATOM 0 H LYS A 185 -6.177 0.863 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.906 1.799 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.732 4.025 -1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.055 4.463 -2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.922 3.420 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.550 5.112 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -4.672 4.906 -5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -4.040 3.722 -4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -5.903 2.216 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.316 3.311 -6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -3.945 1.364 -6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -3.032 2.686 -6.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -3.652 1.562 -4.991 1.00 0.00 H new ATOM 212 N GLN A 186 -3.231 2.512 -1.241 1.00 0.00 N ATOM 213 CA GLN A 186 -1.786 2.353 -1.202 1.00 0.00 C ATOM 214 C GLN A 186 -1.352 1.787 0.152 1.00 0.00 C ATOM 215 O GLN A 186 -0.976 2.538 1.050 1.00 0.00 O ATOM 216 CB GLN A 186 -1.081 3.678 -1.494 1.00 0.00 C ATOM 217 CG GLN A 186 -1.643 4.803 -0.623 1.00 0.00 C ATOM 218 CD GLN A 186 -2.947 5.350 -1.207 1.00 0.00 C ATOM 219 OE1 GLN A 186 -3.068 5.598 -2.396 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.912 5.525 -0.309 1.00 0.00 N ATOM 0 H GLN A 186 -3.636 2.944 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.496 1.646 -1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.011 3.572 -1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.202 3.934 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.820 4.432 0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -0.911 5.607 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -3.744 5.297 0.671 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -4.820 5.887 -0.600 1.00 0.00 H new ATOM 229 N HIS A 187 -1.418 0.468 0.255 1.00 0.00 N ATOM 230 CA HIS A 187 -1.036 -0.206 1.483 1.00 0.00 C ATOM 231 C HIS A 187 0.450 -0.565 1.432 1.00 0.00 C ATOM 232 O HIS A 187 1.281 0.129 2.016 1.00 0.00 O ATOM 233 CB HIS A 187 -1.930 -1.423 1.736 1.00 0.00 C ATOM 234 CG HIS A 187 -1.746 -2.046 3.099 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.646 -1.792 3.898 1.00 0.00 N ATOM 236 CD2 HIS A 187 -2.534 -2.917 3.794 1.00 0.00 C ATOM 237 CE1 HIS A 187 -0.775 -2.483 5.021 1.00 0.00 C ATOM 238 NE2 HIS A 187 -1.946 -3.179 4.954 1.00 0.00 N ATOM 0 H HIS A 187 -1.730 -0.152 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.184 0.464 2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.972 -1.126 1.621 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.727 -2.175 0.973 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -3.476 -3.324 3.457 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -0.076 -2.493 5.844 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -2.310 -3.799 5.677 1.00 0.00 H new ATOM 247 N THR A 188 0.741 -1.648 0.725 1.00 0.00 N ATOM 248 CA THR A 188 2.113 -2.106 0.589 1.00 0.00 C ATOM 249 C THR A 188 2.986 -1.004 -0.013 1.00 0.00 C ATOM 250 O THR A 188 4.164 -0.887 0.322 1.00 0.00 O ATOM 251 CB THR A 188 2.102 -3.393 -0.237 1.00 0.00 C ATOM 252 OG1 THR A 188 2.086 -4.432 0.737 1.00 0.00 O ATOM 253 CG2 THR A 188 3.412 -3.614 -0.996 1.00 0.00 C ATOM 0 H THR A 188 0.050 -2.221 0.241 1.00 0.00 H new ATOM 0 HA THR A 188 2.553 -2.331 1.560 1.00 0.00 H new ATOM 0 HB THR A 188 1.274 -3.362 -0.945 1.00 0.00 H new ATOM 0 HG1 THR A 188 2.848 -5.030 0.590 1.00 0.00 H new ATOM 0 HG21 THR A 188 3.350 -4.541 -1.566 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.583 -2.780 -1.677 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.237 -3.678 -0.287 1.00 0.00 H new ATOM 261 N VAL A 189 2.376 -0.224 -0.894 1.00 0.00 N ATOM 262 CA VAL A 189 3.083 0.864 -1.547 1.00 0.00 C ATOM 263 C VAL A 189 3.624 1.825 -0.486 1.00 0.00 C ATOM 264 O VAL A 189 4.667 2.446 -0.681 1.00 0.00 O ATOM 265 CB VAL A 189 2.165 1.549 -2.562 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.790 2.848 -3.076 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.827 0.608 -3.719 1.00 0.00 C ATOM 0 H VAL A 189 1.399 -0.324 -1.171 1.00 0.00 H new ATOM 0 HA VAL A 189 3.938 0.483 -2.106 1.00 0.00 H new ATOM 0 HB VAL A 189 1.234 1.802 -2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 189 2.118 3.315 -3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.956 3.528 -2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.742 2.628 -3.559 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.174 1.120 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.745 0.309 -4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.321 -0.277 -3.333 1.00 0.00 H new ATOM 277 N THR A 190 2.890 1.914 0.614 1.00 0.00 N ATOM 278 CA THR A 190 3.283 2.788 1.706 1.00 0.00 C ATOM 279 C THR A 190 4.598 2.309 2.325 1.00 0.00 C ATOM 280 O THR A 190 5.419 3.120 2.754 1.00 0.00 O ATOM 281 CB THR A 190 2.126 2.847 2.705 1.00 0.00 C ATOM 282 OG1 THR A 190 2.282 4.111 3.344 1.00 0.00 O ATOM 283 CG2 THR A 190 2.282 1.834 3.841 1.00 0.00 C ATOM 0 H THR A 190 2.026 1.395 0.772 1.00 0.00 H new ATOM 0 HA THR A 190 3.477 3.801 1.352 1.00 0.00 H new ATOM 0 HB THR A 190 1.186 2.666 2.183 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.571 4.232 4.007 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.435 1.917 4.522 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.317 0.826 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.205 2.036 4.384 1.00 0.00 H new ATOM 291 N THR A 191 4.757 0.995 2.354 1.00 0.00 N ATOM 292 CA THR A 191 5.958 0.398 2.915 1.00 0.00 C ATOM 293 C THR A 191 7.200 0.927 2.198 1.00 0.00 C ATOM 294 O THR A 191 8.065 1.544 2.819 1.00 0.00 O ATOM 295 CB THR A 191 5.811 -1.123 2.834 1.00 0.00 C ATOM 296 OG1 THR A 191 4.654 -1.403 3.617 1.00 0.00 O ATOM 297 CG2 THR A 191 6.939 -1.859 3.560 1.00 0.00 C ATOM 0 H THR A 191 4.074 0.326 1.998 1.00 0.00 H new ATOM 0 HA THR A 191 6.085 0.672 3.962 1.00 0.00 H new ATOM 0 HB THR A 191 5.790 -1.430 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 191 4.485 -2.368 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 191 6.787 -2.935 3.472 1.00 0.00 H new ATOM 0 HG22 THR A 191 7.896 -1.590 3.113 1.00 0.00 H new ATOM 0 HG23 THR A 191 6.939 -1.577 4.613 1.00 0.00 H new ATOM 305 N THR A 192 7.252 0.667 0.899 1.00 0.00 N ATOM 306 CA THR A 192 8.375 1.110 0.091 1.00 0.00 C ATOM 307 C THR A 192 7.909 2.112 -0.967 1.00 0.00 C ATOM 308 O THR A 192 7.957 3.321 -0.746 1.00 0.00 O ATOM 309 CB THR A 192 9.048 -0.130 -0.502 1.00 0.00 C ATOM 310 OG1 THR A 192 9.731 -0.715 0.604 1.00 0.00 O ATOM 311 CG2 THR A 192 10.167 0.225 -1.484 1.00 0.00 C ATOM 0 H THR A 192 6.534 0.155 0.387 1.00 0.00 H new ATOM 0 HA THR A 192 9.111 1.641 0.694 1.00 0.00 H new ATOM 0 HB THR A 192 8.301 -0.742 -1.008 1.00 0.00 H new ATOM 0 HG1 THR A 192 10.194 -1.527 0.310 1.00 0.00 H new ATOM 0 HG21 THR A 192 10.611 -0.690 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 192 9.757 0.810 -2.307 1.00 0.00 H new ATOM 0 HG23 THR A 192 10.931 0.808 -0.970 1.00 0.00 H new ATOM 319 N THR A 193 7.468 1.572 -2.094 1.00 0.00 N ATOM 320 CA THR A 193 6.993 2.404 -3.186 1.00 0.00 C ATOM 321 C THR A 193 6.403 1.536 -4.300 1.00 0.00 C ATOM 322 O THR A 193 6.033 0.387 -4.066 1.00 0.00 O ATOM 323 CB THR A 193 8.156 3.283 -3.652 1.00 0.00 C ATOM 324 OG1 THR A 193 7.523 4.375 -4.312 1.00 0.00 O ATOM 325 CG2 THR A 193 8.990 2.617 -4.749 1.00 0.00 C ATOM 0 H THR A 193 7.430 0.569 -2.274 1.00 0.00 H new ATOM 0 HA THR A 193 6.183 3.057 -2.862 1.00 0.00 H new ATOM 0 HB THR A 193 8.796 3.519 -2.802 1.00 0.00 H new ATOM 0 HG1 THR A 193 8.205 4.996 -4.645 1.00 0.00 H new ATOM 0 HG21 THR A 193 9.802 3.282 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 193 9.406 1.682 -4.373 1.00 0.00 H new ATOM 0 HG23 THR A 193 8.358 2.412 -5.613 1.00 0.00 H new ATOM 333 N LYS A 194 6.333 2.121 -5.487 1.00 0.00 N ATOM 334 CA LYS A 194 5.794 1.415 -6.637 1.00 0.00 C ATOM 335 C LYS A 194 4.276 1.601 -6.679 1.00 0.00 C ATOM 336 O LYS A 194 3.525 0.651 -6.468 1.00 0.00 O ATOM 337 CB LYS A 194 6.234 -0.050 -6.621 1.00 0.00 C ATOM 338 CG LYS A 194 6.413 -0.585 -8.044 1.00 0.00 C ATOM 339 CD LYS A 194 7.891 -0.830 -8.354 1.00 0.00 C ATOM 340 CE LYS A 194 8.063 -1.462 -9.737 1.00 0.00 C ATOM 341 NZ LYS A 194 8.906 -2.675 -9.653 1.00 0.00 N ATOM 0 H LYS A 194 6.640 3.075 -5.677 1.00 0.00 H new ATOM 0 HA LYS A 194 6.192 1.833 -7.561 1.00 0.00 H new ATOM 0 HB2 LYS A 194 7.171 -0.146 -6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 194 5.493 -0.650 -6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 194 5.854 -1.514 -8.161 1.00 0.00 H new ATOM 0 HG3 LYS A 194 6.001 0.127 -8.759 1.00 0.00 H new ATOM 0 HD2 LYS A 194 8.437 0.113 -8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 194 8.322 -1.483 -7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 194 7.087 -1.718 -10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 194 8.518 -0.743 -10.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 9.012 -3.090 -10.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 9.843 -2.421 -9.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 8.457 -3.367 -9.020 1.00 0.00 H new ATOM 355 N GLY A 195 3.871 2.832 -6.954 1.00 0.00 N ATOM 356 CA GLY A 195 2.456 3.156 -7.027 1.00 0.00 C ATOM 357 C GLY A 195 2.181 4.545 -6.448 1.00 0.00 C ATOM 358 O GLY A 195 1.070 4.828 -6.002 1.00 0.00 O ATOM 0 H GLY A 195 4.498 3.617 -7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 195 2.124 3.118 -8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 195 1.880 2.410 -6.480 1.00 0.00 H new TER 362 GLY A 195