USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 7 SER OG : rot 32:sc= -0.148 USER MOD Single : A 9 HIS :FLIP no HD1:sc= -11.1! C(o=-12!,f=-11!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.592 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -1.21 F(o=-2.3,f=-1.2) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= -2.4! (180deg=-4.03!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -17.9! USER MOD Single : A 31 LYS NZ :NH3+ -133:sc= 0 (180deg=-1.54!) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 0.528 -0.182 -4.700 1.00 0.00 N ATOM 89 CA SER A 7 -0.654 -1.037 -4.654 1.00 0.00 C ATOM 90 C SER A 7 -1.513 -0.706 -3.429 1.00 0.00 C ATOM 91 O SER A 7 -1.134 0.112 -2.595 1.00 0.00 O ATOM 92 CB SER A 7 -0.233 -2.505 -4.633 1.00 0.00 C ATOM 93 OG SER A 7 0.552 -2.817 -5.772 1.00 0.00 O ATOM 0 HA SER A 7 -1.253 -0.855 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.334 -2.713 -3.726 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.117 -3.142 -4.609 1.00 0.00 H new ATOM 0 HG SER A 7 1.076 -2.031 -6.034 1.00 0.00 H new ATOM 99 N CYS A 8 -2.675 -1.320 -3.328 1.00 0.00 N ATOM 100 CA CYS A 8 -3.572 -1.061 -2.214 1.00 0.00 C ATOM 101 C CYS A 8 -4.138 -2.358 -1.670 1.00 0.00 C ATOM 102 O CYS A 8 -4.424 -3.282 -2.429 1.00 0.00 O ATOM 103 CB CYS A 8 -4.694 -0.130 -2.657 1.00 0.00 C ATOM 104 SG CYS A 8 -4.108 1.457 -3.337 1.00 0.00 S ATOM 0 H CYS A 8 -3.022 -2.002 -4.002 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.009 -0.578 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.298 -0.636 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.346 0.068 -1.806 1.00 0.00 H new ATOM 109 N HIS A 9 -4.277 -2.418 -0.352 1.00 0.00 N ATOM 110 CA HIS A 9 -4.794 -3.598 0.328 1.00 0.00 C ATOM 111 C HIS A 9 -6.236 -3.902 -0.087 1.00 0.00 C ATOM 112 O HIS A 9 -7.162 -3.792 0.716 1.00 0.00 O ATOM 113 CB HIS A 9 -4.693 -3.417 1.849 1.00 0.00 C ATOM 114 CG HIS A 9 -3.470 -4.040 2.459 1.00 0.00 C ATOM 115 ND1 HIS A 9 -2.320 -3.482 2.906 1.00 0.00 N flip ATOM 116 CD2 HIS A 9 -3.333 -5.399 2.664 1.00 0.00 C flip ATOM 117 CE1 HIS A 9 -1.528 -4.500 3.371 1.00 0.00 C flip ATOM 118 NE2 HIS A 9 -2.160 -5.643 3.215 1.00 0.00 N flip ATOM 0 H HIS A 9 -4.035 -1.651 0.275 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.184 -4.452 0.032 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.698 -2.352 2.079 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.579 -3.848 2.315 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.072 -6.146 2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.543 -4.382 3.797 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.803 -6.562 3.476 1.00 0.00 H new ATOM 127 N PHE A 10 -6.416 -4.314 -1.334 1.00 0.00 N ATOM 128 CA PHE A 10 -7.729 -4.678 -1.845 1.00 0.00 C ATOM 129 C PHE A 10 -8.050 -6.096 -1.395 1.00 0.00 C ATOM 130 O PHE A 10 -8.528 -6.923 -2.174 1.00 0.00 O ATOM 131 CB PHE A 10 -7.771 -4.589 -3.379 1.00 0.00 C ATOM 132 CG PHE A 10 -8.078 -3.218 -3.921 1.00 0.00 C ATOM 133 CD1 PHE A 10 -7.360 -2.106 -3.512 1.00 0.00 C ATOM 134 CD2 PHE A 10 -9.092 -3.048 -4.851 1.00 0.00 C ATOM 135 CE1 PHE A 10 -7.650 -0.852 -4.019 1.00 0.00 C ATOM 136 CE2 PHE A 10 -9.385 -1.798 -5.361 1.00 0.00 C ATOM 137 CZ PHE A 10 -8.663 -0.699 -4.945 1.00 0.00 C ATOM 0 H PHE A 10 -5.662 -4.405 -2.015 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.470 -3.982 -1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.809 -4.914 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.521 -5.288 -3.750 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.565 -2.219 -2.790 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.661 -3.905 -5.181 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.084 0.007 -3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.178 -1.682 -6.084 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.889 0.279 -5.343 1.00 0.00 H new ATOM 147 N GLY A 11 -7.757 -6.376 -0.135 1.00 0.00 N ATOM 148 CA GLY A 11 -7.985 -7.695 0.406 1.00 0.00 C ATOM 149 C GLY A 11 -6.964 -8.688 -0.110 1.00 0.00 C ATOM 150 O GLY A 11 -7.279 -9.860 -0.325 1.00 0.00 O ATOM 0 H GLY A 11 -7.362 -5.706 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.939 -7.656 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.988 -8.031 0.141 1.00 0.00 H new ATOM 154 N GLY A 12 -5.735 -8.218 -0.315 1.00 0.00 N ATOM 155 CA GLY A 12 -4.684 -9.087 -0.810 1.00 0.00 C ATOM 156 C GLY A 12 -3.554 -8.334 -1.495 1.00 0.00 C ATOM 157 O GLY A 12 -3.381 -8.448 -2.708 1.00 0.00 O ATOM 0 H GLY A 12 -5.451 -7.253 -0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.276 -9.663 0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.113 -9.801 -1.512 1.00 0.00 H new ATOM 161 N CYS A 13 -2.777 -7.569 -0.735 1.00 0.00 N ATOM 162 CA CYS A 13 -1.660 -6.823 -1.312 1.00 0.00 C ATOM 163 C CYS A 13 -0.702 -7.782 -2.025 1.00 0.00 C ATOM 164 O CYS A 13 -0.429 -8.876 -1.530 1.00 0.00 O ATOM 165 CB CYS A 13 -0.902 -6.027 -0.237 1.00 0.00 C ATOM 166 SG CYS A 13 -1.785 -4.547 0.374 1.00 0.00 S ATOM 0 H CYS A 13 -2.896 -7.449 0.271 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.066 -6.113 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.696 -6.686 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.061 -5.718 -0.643 1.00 0.00 H new ATOM 171 N PRO A 14 -0.200 -7.392 -3.207 1.00 0.00 N ATOM 172 CA PRO A 14 0.710 -8.208 -4.011 1.00 0.00 C ATOM 173 C PRO A 14 1.689 -9.042 -3.181 1.00 0.00 C ATOM 174 O PRO A 14 2.042 -10.157 -3.567 1.00 0.00 O ATOM 175 CB PRO A 14 1.454 -7.156 -4.826 1.00 0.00 C ATOM 176 CG PRO A 14 0.442 -6.085 -5.059 1.00 0.00 C ATOM 177 CD PRO A 14 -0.507 -6.115 -3.882 1.00 0.00 C ATOM 0 HA PRO A 14 0.175 -8.952 -4.601 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.320 -6.774 -4.286 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.821 -7.568 -5.766 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.923 -5.111 -5.143 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.094 -6.257 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.347 -5.265 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.547 -6.075 -4.207 1.00 0.00 H new ATOM 185 N SER A 15 2.126 -8.508 -2.049 1.00 0.00 N ATOM 186 CA SER A 15 3.058 -9.218 -1.184 1.00 0.00 C ATOM 187 C SER A 15 3.221 -8.476 0.142 1.00 0.00 C ATOM 188 O SER A 15 2.284 -7.828 0.611 1.00 0.00 O ATOM 189 CB SER A 15 4.414 -9.369 -1.886 1.00 0.00 C ATOM 190 OG SER A 15 5.300 -10.182 -1.134 1.00 0.00 O ATOM 0 H SER A 15 1.851 -7.587 -1.708 1.00 0.00 H new ATOM 0 HA SER A 15 2.660 -10.211 -0.975 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.267 -9.806 -2.874 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.859 -8.385 -2.036 1.00 0.00 H new ATOM 0 HG SER A 15 6.154 -10.260 -1.608 1.00 0.00 H new ATOM 196 N HIS A 16 4.410 -8.570 0.731 1.00 0.00 N ATOM 197 CA HIS A 16 4.713 -7.910 2.000 1.00 0.00 C ATOM 198 C HIS A 16 4.891 -6.410 1.792 1.00 0.00 C ATOM 199 O HIS A 16 5.918 -5.835 2.154 1.00 0.00 O ATOM 200 CB HIS A 16 5.979 -8.510 2.626 1.00 0.00 C ATOM 201 CG HIS A 16 6.370 -7.879 3.932 1.00 0.00 C ATOM 202 ND1 HIS A 16 5.806 -6.869 4.639 1.00 0.00 N flip ATOM 203 CD2 HIS A 16 7.467 -8.280 4.661 1.00 0.00 C flip ATOM 204 CE1 HIS A 16 6.566 -6.680 5.765 1.00 0.00 C flip ATOM 205 NE2 HIS A 16 7.560 -7.548 5.754 1.00 0.00 N flip ATOM 0 H HIS A 16 5.189 -9.104 0.345 1.00 0.00 H new ATOM 0 HA HIS A 16 3.876 -8.071 2.680 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.825 -9.578 2.781 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.805 -8.406 1.922 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.146 -9.072 4.381 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.382 -5.943 6.533 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.280 -7.638 6.471 1.00 0.00 H new ATOM 214 N LEU A 17 3.887 -5.785 1.209 1.00 0.00 N ATOM 215 CA LEU A 17 3.922 -4.358 0.953 1.00 0.00 C ATOM 216 C LEU A 17 3.702 -3.588 2.247 1.00 0.00 C ATOM 217 O LEU A 17 2.745 -3.855 2.977 1.00 0.00 O ATOM 218 CB LEU A 17 2.838 -3.979 -0.050 1.00 0.00 C ATOM 219 CG LEU A 17 2.743 -4.850 -1.300 1.00 0.00 C ATOM 220 CD1 LEU A 17 1.733 -4.258 -2.266 1.00 0.00 C ATOM 221 CD2 LEU A 17 4.100 -5.012 -1.971 1.00 0.00 C ATOM 0 H LEU A 17 3.031 -6.247 0.902 1.00 0.00 H new ATOM 0 HA LEU A 17 4.899 -4.103 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.875 -4.005 0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.005 -2.948 -0.362 1.00 0.00 H new ATOM 0 HG LEU A 17 2.408 -5.843 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.670 -4.884 -3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.755 -4.210 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.047 -3.254 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.995 -5.638 -2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.482 -4.033 -2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.796 -5.481 -1.276 1.00 0.00 H new ATOM 233 N ILE A 18 4.568 -2.631 2.526 1.00 0.00 N ATOM 234 CA ILE A 18 4.438 -1.826 3.731 1.00 0.00 C ATOM 235 C ILE A 18 3.292 -0.836 3.586 1.00 0.00 C ATOM 236 O ILE A 18 3.131 -0.209 2.535 1.00 0.00 O ATOM 237 CB ILE A 18 5.736 -1.054 4.057 1.00 0.00 C ATOM 238 CG1 ILE A 18 6.206 -0.246 2.843 1.00 0.00 C ATOM 239 CG2 ILE A 18 6.823 -2.013 4.526 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.442 0.585 3.111 1.00 0.00 C ATOM 0 H ILE A 18 5.367 -2.391 1.938 1.00 0.00 H new ATOM 0 HA ILE A 18 4.235 -2.514 4.552 1.00 0.00 H new ATOM 0 HB ILE A 18 5.527 -0.354 4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.409 -0.929 2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.399 0.412 2.520 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.730 -1.452 4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.486 -2.534 5.422 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.031 -2.739 3.740 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.717 1.130 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.237 1.293 3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.263 -0.069 3.405 1.00 0.00 H new ATOM 252 N LYS A 19 2.496 -0.693 4.638 1.00 0.00 N ATOM 253 CA LYS A 19 1.380 0.233 4.610 1.00 0.00 C ATOM 254 C LYS A 19 1.897 1.659 4.603 1.00 0.00 C ATOM 255 O LYS A 19 2.128 2.255 5.654 1.00 0.00 O ATOM 256 CB LYS A 19 0.445 0.028 5.800 1.00 0.00 C ATOM 257 CG LYS A 19 -0.610 1.118 5.906 1.00 0.00 C ATOM 258 CD LYS A 19 -1.673 0.793 6.939 1.00 0.00 C ATOM 259 CE LYS A 19 -1.196 1.045 8.364 1.00 0.00 C ATOM 260 NZ LYS A 19 0.019 0.257 8.708 1.00 0.00 N ATOM 0 H LYS A 19 2.604 -1.204 5.514 1.00 0.00 H new ATOM 0 HA LYS A 19 0.810 0.041 3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.046 -0.941 5.709 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.031 0.004 6.719 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.130 2.061 6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.082 1.259 4.934 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.561 1.395 6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.967 -0.252 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.984 2.107 8.490 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.996 0.795 9.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.081 0.147 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.038 -0.681 8.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.865 0.754 8.362 1.00 0.00 H new ATOM 274 N VAL A 20 2.087 2.193 3.418 1.00 0.00 N ATOM 275 CA VAL A 20 2.588 3.545 3.269 1.00 0.00 C ATOM 276 C VAL A 20 1.506 4.566 3.614 1.00 0.00 C ATOM 277 O VAL A 20 1.808 5.717 3.941 1.00 0.00 O ATOM 278 CB VAL A 20 3.128 3.791 1.845 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.037 3.606 0.805 1.00 0.00 C ATOM 280 CG2 VAL A 20 3.754 5.173 1.731 1.00 0.00 C ATOM 0 H VAL A 20 1.902 1.711 2.538 1.00 0.00 H new ATOM 0 HA VAL A 20 3.416 3.668 3.968 1.00 0.00 H new ATOM 0 HB VAL A 20 3.904 3.050 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.447 3.786 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.651 2.588 0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.228 4.311 0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.127 5.321 0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.005 5.932 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.580 5.258 2.437 1.00 0.00 H new ATOM 290 N GLY A 21 0.247 4.142 3.549 1.00 0.00 N ATOM 291 CA GLY A 21 -0.848 5.039 3.862 1.00 0.00 C ATOM 292 C GLY A 21 -2.209 4.411 3.634 1.00 0.00 C ATOM 293 O GLY A 21 -2.421 3.234 3.938 1.00 0.00 O ATOM 0 H GLY A 21 -0.032 3.197 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.768 5.353 4.903 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.761 5.937 3.251 1.00 0.00 H new ATOM 297 N SER A 22 -3.132 5.194 3.098 1.00 0.00 N ATOM 298 CA SER A 22 -4.482 4.727 2.832 1.00 0.00 C ATOM 299 C SER A 22 -4.861 4.953 1.374 1.00 0.00 C ATOM 300 O SER A 22 -4.505 5.966 0.773 1.00 0.00 O ATOM 301 CB SER A 22 -5.466 5.446 3.753 1.00 0.00 C ATOM 302 OG SER A 22 -4.999 5.436 5.096 1.00 0.00 O ATOM 0 H SER A 22 -2.967 6.166 2.837 1.00 0.00 H new ATOM 0 HA SER A 22 -4.523 3.655 3.027 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.600 6.474 3.417 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.442 4.963 3.699 1.00 0.00 H new ATOM 0 HG SER A 22 -5.642 5.903 5.669 1.00 0.00 H new ATOM 308 N CYS A 23 -5.571 3.988 0.813 1.00 0.00 N ATOM 309 CA CYS A 23 -6.004 4.048 -0.576 1.00 0.00 C ATOM 310 C CYS A 23 -7.457 4.491 -0.654 1.00 0.00 C ATOM 311 O CYS A 23 -7.837 5.305 -1.498 1.00 0.00 O ATOM 312 CB CYS A 23 -5.858 2.672 -1.221 1.00 0.00 C ATOM 313 SG CYS A 23 -5.676 2.704 -3.030 1.00 0.00 S ATOM 0 H CYS A 23 -5.863 3.143 1.304 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.382 4.768 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.990 2.173 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.731 2.071 -0.967 1.00 0.00 H new ATOM 318 N PHE A 24 -8.255 3.927 0.238 1.00 0.00 N ATOM 319 CA PHE A 24 -9.678 4.210 0.319 1.00 0.00 C ATOM 320 C PHE A 24 -10.192 3.698 1.649 1.00 0.00 C ATOM 321 O PHE A 24 -11.004 2.772 1.715 1.00 0.00 O ATOM 322 CB PHE A 24 -10.429 3.544 -0.834 1.00 0.00 C ATOM 323 CG PHE A 24 -11.917 3.742 -0.774 1.00 0.00 C ATOM 324 CD1 PHE A 24 -12.456 5.017 -0.689 1.00 0.00 C ATOM 325 CD2 PHE A 24 -12.778 2.655 -0.791 1.00 0.00 C ATOM 326 CE1 PHE A 24 -13.823 5.203 -0.623 1.00 0.00 C ATOM 327 CE2 PHE A 24 -14.145 2.837 -0.727 1.00 0.00 C ATOM 328 CZ PHE A 24 -14.668 4.112 -0.642 1.00 0.00 C ATOM 0 H PHE A 24 -7.930 3.254 0.932 1.00 0.00 H new ATOM 0 HA PHE A 24 -9.843 5.285 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.055 3.941 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.212 2.476 -0.829 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -11.799 5.874 -0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -12.375 1.655 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -14.230 6.201 -0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -14.805 1.982 -0.743 1.00 0.00 H new ATOM 0 HZ PHE A 24 -15.737 4.255 -0.590 1.00 0.00 H new ATOM 338 N GLY A 25 -9.669 4.279 2.710 1.00 0.00 N ATOM 339 CA GLY A 25 -10.039 3.858 4.039 1.00 0.00 C ATOM 340 C GLY A 25 -9.456 2.498 4.352 1.00 0.00 C ATOM 341 O GLY A 25 -8.238 2.316 4.289 1.00 0.00 O ATOM 0 H GLY A 25 -8.990 5.040 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.685 4.587 4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.125 3.822 4.125 1.00 0.00 H new ATOM 345 N PHE A 26 -10.316 1.543 4.669 1.00 0.00 N ATOM 346 CA PHE A 26 -9.880 0.189 4.984 1.00 0.00 C ATOM 347 C PHE A 26 -8.711 -0.234 4.099 1.00 0.00 C ATOM 348 O PHE A 26 -7.718 -0.781 4.585 1.00 0.00 O ATOM 349 CB PHE A 26 -11.038 -0.796 4.814 1.00 0.00 C ATOM 350 CG PHE A 26 -10.626 -2.239 4.939 1.00 0.00 C ATOM 351 CD1 PHE A 26 -9.741 -2.640 5.929 1.00 0.00 C ATOM 352 CD2 PHE A 26 -11.117 -3.191 4.060 1.00 0.00 C ATOM 353 CE1 PHE A 26 -9.355 -3.962 6.037 1.00 0.00 C ATOM 354 CE2 PHE A 26 -10.735 -4.515 4.166 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.853 -4.901 5.156 1.00 0.00 C ATOM 0 H PHE A 26 -11.326 1.680 4.715 1.00 0.00 H new ATOM 0 HA PHE A 26 -9.548 0.180 6.022 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -11.801 -0.579 5.561 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -11.495 -0.641 3.837 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -9.350 -1.911 6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -11.806 -2.895 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.663 -4.261 6.811 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -11.126 -5.247 3.475 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.553 -5.935 5.241 1.00 0.00 H new ATOM 365 N ARG A 27 -8.828 0.015 2.800 1.00 0.00 N ATOM 366 CA ARG A 27 -7.775 -0.350 1.863 1.00 0.00 C ATOM 367 C ARG A 27 -6.524 0.473 2.093 1.00 0.00 C ATOM 368 O ARG A 27 -6.278 1.455 1.385 1.00 0.00 O ATOM 369 CB ARG A 27 -8.211 -0.167 0.414 1.00 0.00 C ATOM 370 CG ARG A 27 -9.414 -0.980 0.021 1.00 0.00 C ATOM 371 CD ARG A 27 -9.486 -1.121 -1.486 1.00 0.00 C ATOM 372 NE ARG A 27 -10.850 -1.336 -1.949 1.00 0.00 N ATOM 373 CZ ARG A 27 -11.598 -2.385 -1.602 1.00 0.00 C ATOM 374 NH1 ARG A 27 -11.100 -3.331 -0.815 1.00 0.00 N ATOM 375 NH2 ARG A 27 -12.843 -2.487 -2.043 1.00 0.00 N ATOM 0 H ARG A 27 -9.638 0.466 2.374 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.563 -1.404 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.428 0.887 0.243 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.379 -0.431 -0.239 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.361 -1.966 0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.321 -0.502 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.082 -0.223 -1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.860 -1.955 -1.802 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.258 -0.643 -2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.142 -3.258 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.676 -4.131 -0.552 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.231 -1.763 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.414 -3.289 -1.777 1.00 0.00 H new ATOM 389 N SER A 28 -5.724 0.070 3.056 1.00 0.00 N ATOM 390 CA SER A 28 -4.492 0.771 3.331 1.00 0.00 C ATOM 391 C SER A 28 -3.619 0.730 2.082 1.00 0.00 C ATOM 392 O SER A 28 -3.450 -0.332 1.475 1.00 0.00 O ATOM 393 CB SER A 28 -3.778 0.124 4.513 1.00 0.00 C ATOM 394 OG SER A 28 -4.640 0.040 5.635 1.00 0.00 O ATOM 0 H SER A 28 -5.904 -0.734 3.657 1.00 0.00 H new ATOM 0 HA SER A 28 -4.700 1.809 3.591 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.436 -0.873 4.236 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.892 0.705 4.771 1.00 0.00 H new ATOM 0 HG SER A 28 -4.164 -0.379 6.382 1.00 0.00 H new ATOM 400 N CYS A 29 -3.076 1.869 1.683 1.00 0.00 N ATOM 401 CA CYS A 29 -2.235 1.909 0.502 1.00 0.00 C ATOM 402 C CYS A 29 -0.944 1.152 0.822 1.00 0.00 C ATOM 403 O CYS A 29 -0.288 1.433 1.828 1.00 0.00 O ATOM 404 CB CYS A 29 -2.001 3.364 0.055 1.00 0.00 C ATOM 405 SG CYS A 29 -0.858 4.336 1.083 1.00 0.00 S ATOM 0 H CYS A 29 -3.201 2.765 2.153 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.716 1.420 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.621 3.353 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.963 3.876 0.032 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.750 5.536 0.596 1.00 0.00 H new ATOM 410 N CYS A 30 -0.626 0.144 0.010 1.00 0.00 N ATOM 411 CA CYS A 30 0.536 -0.702 0.260 1.00 0.00 C ATOM 412 C CYS A 30 1.444 -0.835 -0.963 1.00 0.00 C ATOM 413 O CYS A 30 0.978 -0.997 -2.089 1.00 0.00 O ATOM 414 CB CYS A 30 0.042 -2.088 0.696 1.00 0.00 C ATOM 415 SG CYS A 30 -0.912 -2.979 -0.591 1.00 0.00 S ATOM 0 H CYS A 30 -1.157 -0.105 -0.825 1.00 0.00 H new ATOM 0 HA CYS A 30 1.134 -0.235 1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.901 -2.695 0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.581 -1.978 1.584 1.00 0.00 H new ATOM 420 N LYS A 31 2.749 -0.792 -0.724 1.00 0.00 N ATOM 421 CA LYS A 31 3.737 -0.940 -1.783 1.00 0.00 C ATOM 422 C LYS A 31 4.989 -1.611 -1.237 1.00 0.00 C ATOM 423 O LYS A 31 5.294 -1.504 -0.046 1.00 0.00 O ATOM 424 CB LYS A 31 4.066 0.396 -2.457 1.00 0.00 C ATOM 425 CG LYS A 31 3.881 1.629 -1.586 1.00 0.00 C ATOM 426 CD LYS A 31 4.968 1.760 -0.527 1.00 0.00 C ATOM 427 CE LYS A 31 6.353 1.870 -1.154 1.00 0.00 C ATOM 428 NZ LYS A 31 7.366 2.356 -0.183 1.00 0.00 N ATOM 0 H LYS A 31 3.150 -0.654 0.204 1.00 0.00 H new ATOM 0 HA LYS A 31 3.308 -1.577 -2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.100 0.366 -2.799 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.440 0.501 -3.343 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.882 2.519 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.907 1.584 -1.099 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.775 2.640 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.936 0.896 0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.656 0.896 -1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.312 2.549 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.933 3.110 -0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.887 2.729 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.989 1.570 0.092 1.00 0.00 H new ATOM 442 N TRP A 32 5.678 -2.340 -2.101 1.00 0.00 N ATOM 443 CA TRP A 32 6.873 -3.076 -1.712 1.00 0.00 C ATOM 444 C TRP A 32 7.830 -2.198 -0.914 1.00 0.00 C ATOM 445 O TRP A 32 8.126 -1.067 -1.303 1.00 0.00 O ATOM 446 CB TRP A 32 7.576 -3.640 -2.949 1.00 0.00 C ATOM 447 CG TRP A 32 6.654 -4.403 -3.850 1.00 0.00 C ATOM 448 CD1 TRP A 32 5.729 -3.884 -4.708 1.00 0.00 C ATOM 449 CD2 TRP A 32 6.553 -5.825 -3.966 1.00 0.00 C ATOM 450 NE1 TRP A 32 5.070 -4.895 -5.360 1.00 0.00 N ATOM 451 CE2 TRP A 32 5.554 -6.098 -4.920 1.00 0.00 C ATOM 452 CE3 TRP A 32 7.211 -6.895 -3.360 1.00 0.00 C ATOM 453 CZ2 TRP A 32 5.200 -7.394 -5.280 1.00 0.00 C ATOM 454 CZ3 TRP A 32 6.860 -8.181 -3.715 1.00 0.00 C ATOM 455 CH2 TRP A 32 5.863 -8.423 -4.668 1.00 0.00 C ATOM 0 H TRP A 32 5.428 -2.439 -3.085 1.00 0.00 H new ATOM 0 HA TRP A 32 6.564 -3.903 -1.072 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.027 -2.821 -3.509 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.388 -4.294 -2.632 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.543 -2.830 -4.853 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.338 -4.771 -6.059 1.00 0.00 H new ATOM 0 HE3 TRP A 32 7.983 -6.720 -2.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 4.431 -7.581 -6.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 7.363 -9.016 -3.250 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.612 -9.442 -4.925 1.00 0.00 H new ATOM 466 N PRO A 33 8.335 -2.707 0.219 1.00 0.00 N ATOM 467 CA PRO A 33 9.263 -1.956 1.060 1.00 0.00 C ATOM 468 C PRO A 33 10.479 -1.500 0.265 1.00 0.00 C ATOM 469 O PRO A 33 10.954 -0.376 0.423 1.00 0.00 O ATOM 470 CB PRO A 33 9.665 -2.957 2.149 1.00 0.00 C ATOM 471 CG PRO A 33 8.563 -3.959 2.175 1.00 0.00 C ATOM 472 CD PRO A 33 8.049 -4.046 0.766 1.00 0.00 C ATOM 0 HA PRO A 33 8.818 -1.048 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 33 10.621 -3.427 1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.775 -2.466 3.116 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.925 -4.928 2.519 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.773 -3.652 2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.555 -4.828 0.200 1.00 0.00 H new ATOM 0 HD3 PRO A 33 6.983 -4.272 0.740 1.00 0.00 H new ATOM 480 N TRP A 34 10.965 -2.373 -0.605 1.00 0.00 N ATOM 481 CA TRP A 34 12.114 -2.060 -1.439 1.00 0.00 C ATOM 482 C TRP A 34 11.663 -1.431 -2.753 1.00 0.00 C ATOM 483 O TRP A 34 12.363 -1.502 -3.763 1.00 0.00 O ATOM 484 CB TRP A 34 12.949 -3.318 -1.719 1.00 0.00 C ATOM 485 CG TRP A 34 13.423 -4.023 -0.490 1.00 0.00 C ATOM 486 CD1 TRP A 34 14.687 -4.013 -0.011 1.00 0.00 C ATOM 487 CD2 TRP A 34 12.663 -4.867 0.388 1.00 0.00 C ATOM 488 NE1 TRP A 34 14.772 -4.772 1.129 1.00 0.00 N ATOM 489 CE2 TRP A 34 13.541 -5.307 1.396 1.00 0.00 C ATOM 490 CE3 TRP A 34 11.329 -5.283 0.432 1.00 0.00 C ATOM 491 CZ2 TRP A 34 13.131 -6.143 2.431 1.00 0.00 C ATOM 492 CZ3 TRP A 34 10.924 -6.114 1.459 1.00 0.00 C ATOM 493 CH2 TRP A 34 11.822 -6.534 2.447 1.00 0.00 C ATOM 0 H TRP A 34 10.580 -3.306 -0.751 1.00 0.00 H new ATOM 0 HA TRP A 34 12.736 -1.346 -0.899 1.00 0.00 H new ATOM 0 HB2 TRP A 34 12.354 -4.010 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 34 13.814 -3.040 -2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 34 15.513 -3.483 -0.462 1.00 0.00 H new ATOM 0 HE1 TRP A 34 15.615 -4.914 1.686 1.00 0.00 H new ATOM 0 HE3 TRP A 34 10.628 -4.961 -0.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 13.822 -6.470 3.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.897 -6.445 1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 34 11.473 -7.181 3.238 1.00 0.00 H new