USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.36) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 18.962 5.471 -4.024 1.00 0.00 N ATOM 2 CA MET A 1 17.721 6.040 -3.423 1.00 0.00 C ATOM 3 C MET A 1 17.304 5.225 -2.196 1.00 0.00 C ATOM 4 O MET A 1 16.568 4.266 -2.308 1.00 0.00 O ATOM 5 CB MET A 1 16.662 5.935 -4.520 1.00 0.00 C ATOM 6 CG MET A 1 15.911 7.263 -4.638 1.00 0.00 C ATOM 7 SD MET A 1 15.102 7.359 -6.254 1.00 0.00 S ATOM 8 CE MET A 1 13.395 7.252 -5.661 1.00 0.00 C ATOM 0 H1 MET A 1 19.234 6.033 -4.856 1.00 0.00 H new ATOM 0 H2 MET A 1 19.730 5.495 -3.323 1.00 0.00 H new ATOM 0 H3 MET A 1 18.788 4.487 -4.313 1.00 0.00 H new ATOM 0 HA MET A 1 17.861 7.068 -3.089 1.00 0.00 H new ATOM 0 HB2 MET A 1 17.133 5.686 -5.471 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.964 5.130 -4.290 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.170 7.345 -3.843 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.603 8.096 -4.516 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.712 7.293 -6.509 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.254 6.313 -5.127 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.190 8.086 -4.989 1.00 0.00 H new ATOM 20 N PRO A 2 17.797 5.640 -1.062 1.00 0.00 N ATOM 21 CA PRO A 2 17.477 4.947 0.210 1.00 0.00 C ATOM 22 C PRO A 2 16.056 5.294 0.665 1.00 0.00 C ATOM 23 O PRO A 2 15.861 5.996 1.637 1.00 0.00 O ATOM 24 CB PRO A 2 18.509 5.504 1.186 1.00 0.00 C ATOM 25 CG PRO A 2 18.890 6.841 0.633 1.00 0.00 C ATOM 26 CD PRO A 2 18.691 6.784 -0.860 1.00 0.00 C ATOM 0 HA PRO A 2 17.513 3.861 0.129 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.093 5.597 2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 2 19.376 4.847 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 2 18.276 7.627 1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.927 7.075 0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.249 7.706 -1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 2 19.638 6.646 -1.383 1.00 0.00 H new ATOM 34 N GLY A 3 15.061 4.808 -0.028 1.00 0.00 N ATOM 35 CA GLY A 3 13.657 5.115 0.369 1.00 0.00 C ATOM 36 C GLY A 3 12.866 3.812 0.498 1.00 0.00 C ATOM 37 O GLY A 3 11.653 3.812 0.546 1.00 0.00 O ATOM 0 H GLY A 3 15.160 4.213 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.645 5.655 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.192 5.763 -0.373 1.00 0.00 H new ATOM 41 N THR A 4 13.546 2.699 0.553 1.00 0.00 N ATOM 42 CA THR A 4 12.837 1.395 0.677 1.00 0.00 C ATOM 43 C THR A 4 12.062 1.363 2.001 1.00 0.00 C ATOM 44 O THR A 4 10.909 0.982 2.051 1.00 0.00 O ATOM 45 CB THR A 4 13.874 0.254 0.614 1.00 0.00 C ATOM 46 OG1 THR A 4 13.375 -0.785 -0.215 1.00 0.00 O ATOM 47 CG2 THR A 4 14.170 -0.310 2.011 1.00 0.00 C ATOM 0 H THR A 4 14.564 2.637 0.517 1.00 0.00 H new ATOM 0 HA THR A 4 12.126 1.268 -0.140 1.00 0.00 H new ATOM 0 HB THR A 4 14.801 0.655 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.031 -1.512 -0.260 1.00 0.00 H new ATOM 0 HG21 THR A 4 14.904 -1.112 1.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.565 0.482 2.647 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.251 -0.701 2.448 1.00 0.00 H new ATOM 55 N ILE A 5 12.695 1.756 3.071 1.00 0.00 N ATOM 56 CA ILE A 5 12.012 1.748 4.395 1.00 0.00 C ATOM 57 C ILE A 5 10.656 2.450 4.279 1.00 0.00 C ATOM 58 O ILE A 5 9.701 2.086 4.935 1.00 0.00 O ATOM 59 CB ILE A 5 12.876 2.488 5.419 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.182 1.719 5.639 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.122 2.597 6.746 1.00 0.00 C ATOM 62 CD1 ILE A 5 14.963 2.358 6.789 1.00 0.00 C ATOM 0 H ILE A 5 13.661 2.084 3.085 1.00 0.00 H new ATOM 0 HA ILE A 5 11.862 0.717 4.716 1.00 0.00 H new ATOM 0 HB ILE A 5 13.099 3.487 5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.968 0.675 5.867 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.781 1.730 4.728 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.740 3.124 7.473 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.193 3.146 6.593 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.895 1.598 7.119 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.893 1.811 6.946 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.190 3.395 6.543 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.364 2.324 7.699 1.00 0.00 H new ATOM 74 N LYS A 6 10.566 3.455 3.455 1.00 0.00 N ATOM 75 CA LYS A 6 9.274 4.182 3.306 1.00 0.00 C ATOM 76 C LYS A 6 8.374 3.434 2.320 1.00 0.00 C ATOM 77 O LYS A 6 7.165 3.551 2.356 1.00 0.00 O ATOM 78 CB LYS A 6 9.543 5.595 2.782 1.00 0.00 C ATOM 79 CG LYS A 6 10.817 6.144 3.425 1.00 0.00 C ATOM 80 CD LYS A 6 10.997 7.610 3.028 1.00 0.00 C ATOM 81 CE LYS A 6 11.515 8.402 4.229 1.00 0.00 C ATOM 82 NZ LYS A 6 10.292 8.881 4.932 1.00 0.00 N ATOM 0 H LYS A 6 11.331 3.805 2.878 1.00 0.00 H new ATOM 0 HA LYS A 6 8.777 4.241 4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.649 5.578 1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.699 6.246 3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.757 6.054 4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.680 5.560 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.697 7.690 2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.049 8.025 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.125 7.777 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.140 9.237 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.567 9.434 5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.734 9.479 4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.720 8.065 5.229 1.00 0.00 H new ATOM 96 N GLU A 7 8.952 2.665 1.441 1.00 0.00 N ATOM 97 CA GLU A 7 8.129 1.911 0.454 1.00 0.00 C ATOM 98 C GLU A 7 7.690 0.579 1.065 1.00 0.00 C ATOM 99 O GLU A 7 6.536 0.205 0.996 1.00 0.00 O ATOM 100 CB GLU A 7 8.957 1.647 -0.802 1.00 0.00 C ATOM 101 CG GLU A 7 9.684 2.930 -1.214 1.00 0.00 C ATOM 102 CD GLU A 7 9.173 3.394 -2.579 1.00 0.00 C ATOM 103 OE1 GLU A 7 8.669 2.562 -3.316 1.00 0.00 O ATOM 104 OE2 GLU A 7 9.297 4.574 -2.866 1.00 0.00 O ATOM 0 H GLU A 7 9.959 2.525 1.363 1.00 0.00 H new ATOM 0 HA GLU A 7 7.248 2.497 0.193 1.00 0.00 H new ATOM 0 HB2 GLU A 7 9.679 0.852 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.311 1.307 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.519 3.708 -0.469 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.759 2.753 -1.258 1.00 0.00 H new ATOM 111 N ASN A 8 8.599 -0.138 1.669 1.00 0.00 N ATOM 112 CA ASN A 8 8.232 -1.445 2.289 1.00 0.00 C ATOM 113 C ASN A 8 7.132 -1.230 3.331 1.00 0.00 C ATOM 114 O ASN A 8 6.500 -2.164 3.784 1.00 0.00 O ATOM 115 CB ASN A 8 9.457 -2.052 2.965 1.00 0.00 C ATOM 116 CG ASN A 8 9.035 -3.267 3.795 1.00 0.00 C ATOM 117 OD1 ASN A 8 8.541 -4.240 3.260 1.00 0.00 O ATOM 118 ND2 ASN A 8 9.210 -3.251 5.088 1.00 0.00 N ATOM 0 H ASN A 8 9.580 0.124 1.760 1.00 0.00 H new ATOM 0 HA ASN A 8 7.871 -2.121 1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.190 -2.348 2.214 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.937 -1.311 3.604 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.932 -4.055 5.650 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.625 -2.434 5.536 1.00 0.00 H new ATOM 125 N ILE A 9 6.902 -0.005 3.716 1.00 0.00 N ATOM 126 CA ILE A 9 5.846 0.279 4.729 1.00 0.00 C ATOM 127 C ILE A 9 4.611 0.848 4.038 1.00 0.00 C ATOM 128 O ILE A 9 3.575 1.033 4.645 1.00 0.00 O ATOM 129 CB ILE A 9 6.376 1.302 5.719 1.00 0.00 C ATOM 130 CG1 ILE A 9 7.614 0.734 6.398 1.00 0.00 C ATOM 131 CG2 ILE A 9 5.306 1.606 6.770 1.00 0.00 C ATOM 132 CD1 ILE A 9 8.060 1.692 7.491 1.00 0.00 C ATOM 0 H ILE A 9 7.402 0.815 3.371 1.00 0.00 H new ATOM 0 HA ILE A 9 5.579 -0.642 5.247 1.00 0.00 H new ATOM 0 HB ILE A 9 6.631 2.224 5.196 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.395 -0.246 6.822 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.413 0.595 5.670 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.690 2.340 7.478 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.418 2.005 6.280 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.047 0.690 7.301 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.947 1.294 7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.293 2.662 7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.260 1.808 8.222 1.00 0.00 H new ATOM 144 N ILE A 10 4.714 1.124 2.771 1.00 0.00 N ATOM 145 CA ILE A 10 3.551 1.680 2.029 1.00 0.00 C ATOM 146 C ILE A 10 3.226 0.716 0.894 1.00 0.00 C ATOM 147 O ILE A 10 2.090 0.348 0.669 1.00 0.00 O ATOM 148 CB ILE A 10 3.917 3.079 1.490 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.706 4.006 1.615 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.355 3.012 0.021 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.455 3.293 1.096 1.00 0.00 C ATOM 0 H ILE A 10 5.558 0.988 2.214 1.00 0.00 H new ATOM 0 HA ILE A 10 2.678 1.788 2.673 1.00 0.00 H new ATOM 0 HB ILE A 10 4.749 3.465 2.079 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.565 4.297 2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.876 4.921 1.048 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.606 4.013 -0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.228 2.366 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.542 2.609 -0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.594 3.956 1.186 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.597 3.024 0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.281 2.391 1.682 1.00 0.00 H new ATOM 163 N PHE A 11 4.237 0.291 0.199 1.00 0.00 N ATOM 164 CA PHE A 11 4.037 -0.670 -0.908 1.00 0.00 C ATOM 165 C PHE A 11 3.099 -1.781 -0.420 1.00 0.00 C ATOM 166 O PHE A 11 2.272 -2.281 -1.157 1.00 0.00 O ATOM 167 CB PHE A 11 5.410 -1.240 -1.293 1.00 0.00 C ATOM 168 CG PHE A 11 5.271 -2.639 -1.830 1.00 0.00 C ATOM 169 CD1 PHE A 11 5.122 -3.711 -0.945 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.291 -2.859 -3.208 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.991 -5.014 -1.444 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.161 -4.161 -3.710 1.00 0.00 C ATOM 173 CZ PHE A 11 5.011 -5.238 -2.828 1.00 0.00 C ATOM 0 H PHE A 11 5.205 0.573 0.354 1.00 0.00 H new ATOM 0 HA PHE A 11 3.590 -0.193 -1.780 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.878 -0.602 -2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 11 6.066 -1.242 -0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.108 -3.535 0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.407 -2.027 -3.887 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.875 -5.845 -0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.177 -4.333 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.911 -6.242 -3.214 1.00 0.00 H new ATOM 183 N GLY A 12 3.220 -2.160 0.822 1.00 0.00 N ATOM 184 CA GLY A 12 2.334 -3.225 1.367 1.00 0.00 C ATOM 185 C GLY A 12 0.944 -2.638 1.610 1.00 0.00 C ATOM 186 O GLY A 12 -0.057 -3.192 1.200 1.00 0.00 O ATOM 0 H GLY A 12 3.895 -1.777 1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.274 -4.059 0.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.745 -3.618 2.297 1.00 0.00 H new ATOM 190 N VAL A 13 0.878 -1.513 2.267 1.00 0.00 N ATOM 191 CA VAL A 13 -0.443 -0.878 2.532 1.00 0.00 C ATOM 192 C VAL A 13 -1.116 -0.554 1.199 1.00 0.00 C ATOM 193 O VAL A 13 -2.308 -0.729 1.034 1.00 0.00 O ATOM 194 CB VAL A 13 -0.235 0.413 3.327 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.527 1.234 3.322 1.00 0.00 C ATOM 196 CG2 VAL A 13 0.141 0.065 4.769 1.00 0.00 C ATOM 0 H VAL A 13 1.684 -1.005 2.632 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.072 -1.558 3.106 1.00 0.00 H new ATOM 0 HB VAL A 13 0.565 0.996 2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.376 2.153 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.797 1.481 2.295 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.329 0.653 3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.290 0.983 5.338 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.660 -0.518 5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.062 -0.518 4.774 1.00 0.00 H new ATOM 206 N SER A 14 -0.360 -0.089 0.242 1.00 0.00 N ATOM 207 CA SER A 14 -0.955 0.239 -1.080 1.00 0.00 C ATOM 208 C SER A 14 -1.625 -1.012 -1.644 1.00 0.00 C ATOM 209 O SER A 14 -2.780 -0.996 -2.019 1.00 0.00 O ATOM 210 CB SER A 14 0.147 0.707 -2.032 1.00 0.00 C ATOM 211 OG SER A 14 -0.320 1.821 -2.779 1.00 0.00 O ATOM 0 H SER A 14 0.643 0.077 0.321 1.00 0.00 H new ATOM 0 HA SER A 14 -1.693 1.033 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.039 0.981 -1.468 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.431 -0.103 -2.704 1.00 0.00 H new ATOM 0 HG SER A 14 0.385 2.124 -3.389 1.00 0.00 H new ATOM 217 N TYR A 15 -0.909 -2.101 -1.694 1.00 0.00 N ATOM 218 CA TYR A 15 -1.506 -3.358 -2.219 1.00 0.00 C ATOM 219 C TYR A 15 -2.658 -3.775 -1.308 1.00 0.00 C ATOM 220 O TYR A 15 -3.777 -3.951 -1.747 1.00 0.00 O ATOM 221 CB TYR A 15 -0.443 -4.455 -2.235 1.00 0.00 C ATOM 222 CG TYR A 15 -0.664 -5.356 -3.425 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.904 -4.800 -4.687 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.631 -6.746 -3.267 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.109 -5.635 -5.792 1.00 0.00 C ATOM 226 CE2 TYR A 15 -0.836 -7.581 -4.370 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.075 -7.026 -5.633 1.00 0.00 C ATOM 228 OH TYR A 15 -1.275 -7.850 -6.722 1.00 0.00 O ATOM 0 H TYR A 15 0.063 -2.174 -1.394 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.876 -3.200 -3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.551 -4.011 -2.282 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.490 -5.035 -1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.931 -3.727 -4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.447 -7.174 -2.293 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.293 -5.207 -6.766 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.810 -8.654 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.218 -8.786 -6.439 1.00 0.00 H new ATOM 238 N ASP A 16 -2.397 -3.919 -0.037 1.00 0.00 N ATOM 239 CA ASP A 16 -3.487 -4.304 0.898 1.00 0.00 C ATOM 240 C ASP A 16 -4.663 -3.354 0.683 1.00 0.00 C ATOM 241 O ASP A 16 -5.799 -3.668 0.978 1.00 0.00 O ATOM 242 CB ASP A 16 -2.993 -4.185 2.343 1.00 0.00 C ATOM 243 CG ASP A 16 -2.217 -5.446 2.727 1.00 0.00 C ATOM 244 OD1 ASP A 16 -1.145 -5.648 2.178 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.706 -6.187 3.562 1.00 0.00 O ATOM 0 H ASP A 16 -1.480 -3.787 0.391 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.793 -5.333 0.712 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.355 -3.307 2.449 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.839 -4.047 3.017 1.00 0.00 H new ATOM 250 N GLU A 17 -4.388 -2.189 0.161 1.00 0.00 N ATOM 251 CA GLU A 17 -5.472 -1.203 -0.088 1.00 0.00 C ATOM 252 C GLU A 17 -5.898 -1.281 -1.556 1.00 0.00 C ATOM 253 O GLU A 17 -6.992 -0.890 -1.915 1.00 0.00 O ATOM 254 CB GLU A 17 -4.956 0.205 0.221 1.00 0.00 C ATOM 255 CG GLU A 17 -6.118 1.091 0.674 1.00 0.00 C ATOM 256 CD GLU A 17 -5.730 2.561 0.511 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.921 3.087 -0.573 1.00 0.00 O ATOM 258 OE2 GLU A 17 -5.247 3.136 1.473 1.00 0.00 O ATOM 0 H GLU A 17 -3.453 -1.879 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.326 -1.426 0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.194 0.161 0.999 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.483 0.632 -0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.008 0.871 0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.365 0.882 1.715 1.00 0.00 H new ATOM 265 N TYR A 18 -5.045 -1.781 -2.412 1.00 0.00 N ATOM 266 CA TYR A 18 -5.412 -1.880 -3.854 1.00 0.00 C ATOM 267 C TYR A 18 -6.373 -3.054 -4.056 1.00 0.00 C ATOM 268 O TYR A 18 -7.218 -3.034 -4.928 1.00 0.00 O ATOM 269 CB TYR A 18 -4.150 -2.099 -4.690 1.00 0.00 C ATOM 270 CG TYR A 18 -4.110 -1.093 -5.817 1.00 0.00 C ATOM 271 CD1 TYR A 18 -4.192 0.277 -5.536 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.992 -1.529 -7.143 1.00 0.00 C ATOM 273 CE1 TYR A 18 -4.155 1.209 -6.580 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.956 -0.596 -8.186 1.00 0.00 C ATOM 275 CZ TYR A 18 -4.037 0.773 -7.905 1.00 0.00 C ATOM 276 OH TYR A 18 -4.003 1.691 -8.934 1.00 0.00 O ATOM 0 H TYR A 18 -4.114 -2.124 -2.175 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.897 -0.956 -4.170 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.264 -1.995 -4.064 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.139 -3.112 -5.092 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.284 0.614 -4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.929 -2.585 -7.361 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.218 2.265 -6.363 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.866 -0.933 -9.208 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.917 1.221 -9.789 1.00 0.00 H new ATOM 286 N ARG A 19 -6.253 -4.076 -3.254 1.00 0.00 N ATOM 287 CA ARG A 19 -7.161 -5.248 -3.399 1.00 0.00 C ATOM 288 C ARG A 19 -8.181 -5.243 -2.258 1.00 0.00 C ATOM 289 O ARG A 19 -8.903 -6.198 -2.052 1.00 0.00 O ATOM 290 CB ARG A 19 -6.341 -6.537 -3.348 1.00 0.00 C ATOM 291 CG ARG A 19 -5.886 -6.904 -4.761 1.00 0.00 C ATOM 292 CD ARG A 19 -6.285 -8.349 -5.068 1.00 0.00 C ATOM 293 NE ARG A 19 -5.125 -9.250 -4.818 1.00 0.00 N ATOM 294 CZ ARG A 19 -5.042 -10.394 -5.439 1.00 0.00 C ATOM 295 NH1 ARG A 19 -6.128 -11.035 -5.775 1.00 0.00 N ATOM 296 NH2 ARG A 19 -3.872 -10.897 -5.727 1.00 0.00 N ATOM 0 H ARG A 19 -5.565 -4.150 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.684 -5.190 -4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.476 -6.406 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.938 -7.345 -2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.339 -6.229 -5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.806 -6.788 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.129 -8.644 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.609 -8.435 -6.105 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.396 -8.972 -4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.042 -10.641 -5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.063 -11.930 -6.261 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.023 -10.395 -5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.807 -11.792 -6.213 1.00 0.00 H new ATOM 310 N TYR A 20 -8.246 -4.171 -1.514 1.00 0.00 N ATOM 311 CA TYR A 20 -9.216 -4.100 -0.385 1.00 0.00 C ATOM 312 C TYR A 20 -10.183 -2.935 -0.616 1.00 0.00 C ATOM 313 O TYR A 20 -11.368 -3.042 -0.374 1.00 0.00 O ATOM 314 CB TYR A 20 -8.456 -3.885 0.925 1.00 0.00 C ATOM 315 CG TYR A 20 -9.437 -3.795 2.070 1.00 0.00 C ATOM 316 CD1 TYR A 20 -9.859 -4.959 2.723 1.00 0.00 C ATOM 317 CD2 TYR A 20 -9.923 -2.548 2.478 1.00 0.00 C ATOM 318 CE1 TYR A 20 -10.768 -4.875 3.783 1.00 0.00 C ATOM 319 CE2 TYR A 20 -10.833 -2.464 3.538 1.00 0.00 C ATOM 320 CZ TYR A 20 -11.256 -3.628 4.191 1.00 0.00 C ATOM 321 OH TYR A 20 -12.153 -3.546 5.237 1.00 0.00 O ATOM 0 H TYR A 20 -7.668 -3.340 -1.641 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.779 -5.031 -0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.760 -4.707 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -7.863 -2.972 0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.483 -5.921 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.596 -1.650 1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.094 -5.773 4.287 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.209 -1.501 3.852 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.390 -2.608 5.392 1.00 0.00 H new ATOM 331 N ARG A 21 -9.685 -1.821 -1.086 1.00 0.00 N ATOM 332 CA ARG A 21 -10.576 -0.652 -1.334 1.00 0.00 C ATOM 333 C ARG A 21 -11.396 -0.895 -2.602 1.00 0.00 C ATOM 334 O ARG A 21 -12.576 -0.613 -2.654 1.00 0.00 O ATOM 335 CB ARG A 21 -9.722 0.607 -1.514 1.00 0.00 C ATOM 336 CG ARG A 21 -10.496 1.825 -1.008 1.00 0.00 C ATOM 337 CD ARG A 21 -9.687 3.096 -1.278 1.00 0.00 C ATOM 338 NE ARG A 21 -10.498 4.034 -2.105 1.00 0.00 N ATOM 339 CZ ARG A 21 -10.848 5.193 -1.621 1.00 0.00 C ATOM 340 NH1 ARG A 21 -9.950 6.122 -1.438 1.00 0.00 N ATOM 341 NH2 ARG A 21 -12.098 5.426 -1.323 1.00 0.00 N ATOM 0 H ARG A 21 -8.701 -1.672 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.249 -0.520 -0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.785 0.505 -0.966 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.464 0.737 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.464 1.886 -1.505 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.692 1.726 0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.410 3.571 -0.337 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.760 2.847 -1.794 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.779 3.769 -3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.974 5.942 -1.674 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.224 7.029 -1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.801 4.701 -1.469 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.372 6.333 -0.944 1.00 0.00 H new ATOM 355 N SER A 22 -10.776 -1.415 -3.626 1.00 0.00 N ATOM 356 CA SER A 22 -11.516 -1.676 -4.893 1.00 0.00 C ATOM 357 C SER A 22 -12.772 -2.498 -4.597 1.00 0.00 C ATOM 358 O SER A 22 -13.792 -2.343 -5.237 1.00 0.00 O ATOM 359 CB SER A 22 -10.616 -2.451 -5.855 1.00 0.00 C ATOM 360 OG SER A 22 -11.279 -2.598 -7.103 1.00 0.00 O ATOM 0 H SER A 22 -9.789 -1.670 -3.640 1.00 0.00 H new ATOM 0 HA SER A 22 -11.805 -0.727 -5.345 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.672 -1.924 -5.992 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.378 -3.430 -5.439 1.00 0.00 H new ATOM 0 HG SER A 22 -10.704 -3.093 -7.723 1.00 0.00 H new ATOM 366 N VAL A 23 -12.704 -3.374 -3.631 1.00 0.00 N ATOM 367 CA VAL A 23 -13.894 -4.206 -3.297 1.00 0.00 C ATOM 368 C VAL A 23 -14.699 -3.527 -2.192 1.00 0.00 C ATOM 369 O VAL A 23 -15.915 -3.512 -2.213 1.00 0.00 O ATOM 370 CB VAL A 23 -13.434 -5.578 -2.803 1.00 0.00 C ATOM 371 CG1 VAL A 23 -12.566 -5.410 -1.556 1.00 0.00 C ATOM 372 CG2 VAL A 23 -14.658 -6.431 -2.457 1.00 0.00 C ATOM 0 H VAL A 23 -11.877 -3.549 -3.060 1.00 0.00 H new ATOM 0 HA VAL A 23 -14.513 -4.321 -4.187 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.855 -6.068 -3.585 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.239 -6.389 -1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.694 -4.802 -1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.145 -4.919 -0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.332 -7.410 -2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -15.236 -5.938 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.279 -6.553 -3.345 1.00 0.00 H new ATOM 382 N ILE A 24 -14.032 -2.978 -1.219 1.00 0.00 N ATOM 383 CA ILE A 24 -14.758 -2.313 -0.103 1.00 0.00 C ATOM 384 C ILE A 24 -15.016 -0.840 -0.449 1.00 0.00 C ATOM 385 O ILE A 24 -15.415 -0.058 0.390 1.00 0.00 O ATOM 386 CB ILE A 24 -13.929 -2.451 1.189 1.00 0.00 C ATOM 387 CG1 ILE A 24 -14.858 -2.873 2.328 1.00 0.00 C ATOM 388 CG2 ILE A 24 -13.236 -1.130 1.556 1.00 0.00 C ATOM 389 CD1 ILE A 24 -15.456 -4.244 2.007 1.00 0.00 C ATOM 0 H ILE A 24 -13.015 -2.960 -1.147 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.726 -2.791 0.052 1.00 0.00 H new ATOM 0 HB ILE A 24 -13.155 -3.202 1.027 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.306 -2.914 3.267 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.652 -2.138 2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.660 -1.263 2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.568 -0.833 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.987 -0.355 1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -16.119 -4.550 2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -16.021 -4.186 1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.654 -4.975 1.899 1.00 0.00 H new ATOM 401 N LYS A 25 -14.796 -0.455 -1.676 1.00 0.00 N ATOM 402 CA LYS A 25 -15.038 0.963 -2.061 1.00 0.00 C ATOM 403 C LYS A 25 -16.529 1.275 -1.915 1.00 0.00 C ATOM 404 O LYS A 25 -17.285 0.492 -1.375 1.00 0.00 O ATOM 405 CB LYS A 25 -14.610 1.182 -3.515 1.00 0.00 C ATOM 406 CG LYS A 25 -13.712 2.420 -3.599 1.00 0.00 C ATOM 407 CD LYS A 25 -13.524 2.821 -5.064 1.00 0.00 C ATOM 408 CE LYS A 25 -14.890 3.059 -5.712 1.00 0.00 C ATOM 409 NZ LYS A 25 -14.745 4.346 -6.448 1.00 0.00 N ATOM 0 H LYS A 25 -14.460 -1.059 -2.426 1.00 0.00 H new ATOM 0 HA LYS A 25 -14.459 1.621 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.077 0.306 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -15.487 1.312 -4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.158 3.243 -3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.745 2.212 -3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.917 3.724 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.988 2.038 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.154 2.245 -6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.678 3.119 -4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.642 4.579 -6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.500 5.103 -5.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.992 4.256 -7.160 1.00 0.00 H new ATOM 423 N ALA A 26 -16.961 2.410 -2.394 1.00 0.00 N ATOM 424 CA ALA A 26 -18.404 2.765 -2.283 1.00 0.00 C ATOM 425 C ALA A 26 -18.747 3.074 -0.824 1.00 0.00 C ATOM 426 O ALA A 26 -19.680 3.829 -0.602 1.00 0.00 O ATOM 427 CB ALA A 26 -19.256 1.590 -2.767 1.00 0.00 C ATOM 428 OXT ALA A 26 -18.071 2.550 0.046 1.00 0.00 O ATOM 0 H ALA A 26 -16.377 3.106 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.608 3.642 -2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -20.312 1.849 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -19.015 1.370 -3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -19.049 0.713 -2.153 1.00 0.00 H new TER 434 ALA A 26