USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 70:sc= -1.55 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 1.32 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.68 K(o=-10,f=-11!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.21! C(o=-10!,f=-13!) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -0.481 F(o=-1.6,f=-0.48) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0736 K(o=-0.074,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= -0.976 (180deg=-2.8!) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0403 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.22 USER MOD Single : A 27 HIS : no HD1:sc= -0.0711 X(o=-0.071,f=-0.044) USER MOD Single : A 30 GLN : amide:sc= -0.0242 K(o=-0.024,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= -0.881 X(o=-0.88,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.396 -8.515 -6.272 1.00 0.00 N ATOM 103 CA ARG A 11 -7.906 -7.165 -6.479 1.00 0.00 C ATOM 104 C ARG A 11 -7.892 -6.800 -7.961 1.00 0.00 C ATOM 105 O ARG A 11 -6.993 -7.181 -8.711 1.00 0.00 O ATOM 106 CB ARG A 11 -7.075 -6.155 -5.687 1.00 0.00 C ATOM 107 CG ARG A 11 -7.490 -6.035 -4.229 1.00 0.00 C ATOM 108 CD ARG A 11 -6.353 -5.508 -3.368 1.00 0.00 C ATOM 109 NE ARG A 11 -6.556 -5.804 -1.952 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.718 -5.424 -0.994 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.626 -4.735 -1.298 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.971 -5.732 0.271 1.00 0.00 N ATOM 0 HA ARG A 11 -8.936 -7.135 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.025 -6.444 -5.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.158 -5.177 -6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.349 -5.368 -4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.807 -7.010 -3.858 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.413 -5.949 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.265 -4.430 -3.504 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.387 -6.331 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.428 -4.496 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.984 -4.445 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.810 -6.261 0.509 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.327 -5.440 1.006 1.00 0.00 H new ATOM 126 N PRO A 12 -8.912 -6.044 -8.394 1.00 0.00 N ATOM 127 CA PRO A 12 -9.040 -5.612 -9.789 1.00 0.00 C ATOM 128 C PRO A 12 -7.984 -4.581 -10.175 1.00 0.00 C ATOM 129 O PRO A 12 -7.891 -4.177 -11.335 1.00 0.00 O ATOM 130 CB PRO A 12 -10.438 -4.990 -9.841 1.00 0.00 C ATOM 131 CG PRO A 12 -10.711 -4.556 -8.443 1.00 0.00 C ATOM 132 CD PRO A 12 -10.019 -5.554 -7.556 1.00 0.00 C ATOM 0 HA PRO A 12 -8.900 -6.438 -10.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.471 -4.147 -10.531 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.180 -5.711 -10.184 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.333 -3.549 -8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.782 -4.534 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.655 -5.092 -6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.688 -6.362 -7.261 1.00 0.00 H new ATOM 140 N HIS A 13 -7.189 -4.160 -9.197 1.00 0.00 N ATOM 141 CA HIS A 13 -6.138 -3.177 -9.435 1.00 0.00 C ATOM 142 C HIS A 13 -4.854 -3.568 -8.712 1.00 0.00 C ATOM 143 O HIS A 13 -4.848 -3.764 -7.496 1.00 0.00 O ATOM 144 CB HIS A 13 -6.594 -1.791 -8.977 1.00 0.00 C ATOM 145 CG HIS A 13 -7.913 -1.374 -9.551 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.148 -1.340 -8.998 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.062 -0.926 -10.846 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.012 -0.876 -9.959 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.332 -0.633 -11.065 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.252 -4.484 -8.232 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.936 -3.149 -10.506 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.661 -1.781 -7.889 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.837 -1.058 -9.257 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -9.392 -1.609 -8.045 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.265 -0.829 -11.569 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.075 -0.733 -9.831 1.00 0.00 H new ATOM 157 N LYS A 14 -3.766 -3.681 -9.466 1.00 0.00 N ATOM 158 CA LYS A 14 -2.474 -4.048 -8.898 1.00 0.00 C ATOM 159 C LYS A 14 -1.357 -3.195 -9.490 1.00 0.00 C ATOM 160 O LYS A 14 -1.248 -3.055 -10.709 1.00 0.00 O ATOM 161 CB LYS A 14 -2.187 -5.530 -9.149 1.00 0.00 C ATOM 162 CG LYS A 14 -0.817 -5.975 -8.666 1.00 0.00 C ATOM 163 CD LYS A 14 -0.474 -7.368 -9.167 1.00 0.00 C ATOM 164 CE LYS A 14 1.027 -7.612 -9.147 1.00 0.00 C ATOM 165 NZ LYS A 14 1.380 -8.941 -9.719 1.00 0.00 N ATOM 0 H LYS A 14 -3.753 -3.523 -10.474 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.513 -3.868 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.950 -6.128 -8.652 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.270 -5.732 -10.217 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.062 -5.268 -9.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.793 -5.963 -7.576 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.973 -8.112 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.851 -7.494 -10.182 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.530 -6.828 -9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.392 -7.549 -8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.412 -9.070 -9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.921 -9.691 -9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.055 -8.992 -10.706 1.00 0.00 H new ATOM 179 N CYS A 15 -0.528 -2.628 -8.621 1.00 0.00 N ATOM 180 CA CYS A 15 0.582 -1.790 -9.057 1.00 0.00 C ATOM 181 C CYS A 15 1.535 -2.573 -9.956 1.00 0.00 C ATOM 182 O CYS A 15 2.122 -3.569 -9.537 1.00 0.00 O ATOM 183 CB CYS A 15 1.341 -1.242 -7.846 1.00 0.00 C ATOM 184 SG CYS A 15 2.579 0.030 -8.258 1.00 0.00 S ATOM 0 H CYS A 15 -0.604 -2.734 -7.609 1.00 0.00 H new ATOM 0 HA CYS A 15 0.173 -0.957 -9.629 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.624 -0.821 -7.141 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.839 -2.068 -7.339 1.00 0.00 H new ATOM 0 HG CYS A 15 1.975 1.118 -8.634 1.00 0.00 H new ATOM 189 N ASN A 16 1.682 -2.113 -11.194 1.00 0.00 N ATOM 190 CA ASN A 16 2.562 -2.770 -12.154 1.00 0.00 C ATOM 191 C ASN A 16 3.962 -2.164 -12.112 1.00 0.00 C ATOM 192 O ASN A 16 4.728 -2.281 -13.067 1.00 0.00 O ATOM 193 CB ASN A 16 1.987 -2.656 -13.567 1.00 0.00 C ATOM 194 CG ASN A 16 1.036 -3.789 -13.897 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.674 -4.584 -13.029 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.625 -3.869 -15.158 1.00 0.00 N ATOM 0 H ASN A 16 1.203 -1.288 -11.556 1.00 0.00 H new ATOM 0 HA ASN A 16 2.633 -3.823 -11.882 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.464 -1.705 -13.668 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.803 -2.649 -14.289 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.016 -4.611 -15.439 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.950 -3.189 -15.845 1.00 0.00 H new ATOM 203 N GLU A 17 4.287 -1.516 -10.997 1.00 0.00 N ATOM 204 CA GLU A 17 5.594 -0.892 -10.831 1.00 0.00 C ATOM 205 C GLU A 17 6.417 -1.624 -9.775 1.00 0.00 C ATOM 206 O GLU A 17 7.625 -1.805 -9.928 1.00 0.00 O ATOM 207 CB GLU A 17 5.435 0.579 -10.440 1.00 0.00 C ATOM 208 CG GLU A 17 5.162 1.497 -11.620 1.00 0.00 C ATOM 209 CD GLU A 17 6.429 1.915 -12.340 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.348 1.078 -12.459 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.502 3.079 -12.785 1.00 0.00 O ATOM 0 H GLU A 17 3.664 -1.410 -10.197 1.00 0.00 H new ATOM 0 HA GLU A 17 6.121 -0.953 -11.783 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.618 0.669 -9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.341 0.912 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.499 0.992 -12.323 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.637 2.386 -11.270 1.00 0.00 H new ATOM 218 N CYS A 18 5.754 -2.042 -8.702 1.00 0.00 N ATOM 219 CA CYS A 18 6.421 -2.754 -7.619 1.00 0.00 C ATOM 220 C CYS A 18 5.736 -4.088 -7.341 1.00 0.00 C ATOM 221 O CYS A 18 6.395 -5.099 -7.099 1.00 0.00 O ATOM 222 CB CYS A 18 6.433 -1.899 -6.350 1.00 0.00 C ATOM 223 SG CYS A 18 4.784 -1.339 -5.816 1.00 0.00 S ATOM 0 H CYS A 18 4.754 -1.900 -8.559 1.00 0.00 H new ATOM 0 HA CYS A 18 7.448 -2.951 -7.926 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.889 -2.472 -5.543 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.064 -1.027 -6.518 1.00 0.00 H new ATOM 0 HG CYS A 18 4.139 -0.854 -6.835 1.00 0.00 H new ATOM 228 N GLY A 19 4.406 -4.083 -7.377 1.00 0.00 N ATOM 229 CA GLY A 19 3.653 -5.298 -7.127 1.00 0.00 C ATOM 230 C GLY A 19 2.512 -5.083 -6.152 1.00 0.00 C ATOM 231 O GLY A 19 1.694 -5.977 -5.934 1.00 0.00 O ATOM 0 H GLY A 19 3.838 -3.259 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.255 -5.676 -8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.323 -6.063 -6.734 1.00 0.00 H new ATOM 235 N LYS A 20 2.457 -3.894 -5.561 1.00 0.00 N ATOM 236 CA LYS A 20 1.409 -3.562 -4.604 1.00 0.00 C ATOM 237 C LYS A 20 0.027 -3.786 -5.210 1.00 0.00 C ATOM 238 O LYS A 20 -0.108 -3.971 -6.419 1.00 0.00 O ATOM 239 CB LYS A 20 1.548 -2.108 -4.147 1.00 0.00 C ATOM 240 CG LYS A 20 2.727 -1.872 -3.219 1.00 0.00 C ATOM 241 CD LYS A 20 2.317 -1.977 -1.759 1.00 0.00 C ATOM 242 CE LYS A 20 2.356 -3.417 -1.272 1.00 0.00 C ATOM 243 NZ LYS A 20 1.028 -4.080 -1.392 1.00 0.00 N ATOM 0 H LYS A 20 3.127 -3.144 -5.729 1.00 0.00 H new ATOM 0 HA LYS A 20 1.519 -4.219 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.653 -1.469 -5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.631 -1.806 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.510 -2.600 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.149 -0.885 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.983 -1.367 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.311 -1.576 -1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.094 -3.975 -1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.680 -3.440 -0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.638 -4.250 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.381 -3.467 -1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.136 -4.987 -1.890 1.00 0.00 H new ATOM 257 N SER A 21 -0.996 -3.768 -4.362 1.00 0.00 N ATOM 258 CA SER A 21 -2.367 -3.971 -4.814 1.00 0.00 C ATOM 259 C SER A 21 -3.339 -3.122 -4.000 1.00 0.00 C ATOM 260 O SER A 21 -3.100 -2.836 -2.827 1.00 0.00 O ATOM 261 CB SER A 21 -2.749 -5.449 -4.705 1.00 0.00 C ATOM 262 OG SER A 21 -1.658 -6.284 -5.052 1.00 0.00 O ATOM 0 H SER A 21 -0.901 -3.615 -3.358 1.00 0.00 H new ATOM 0 HA SER A 21 -2.428 -3.663 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.071 -5.671 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.594 -5.659 -5.360 1.00 0.00 H new ATOM 0 HG SER A 21 -1.927 -7.223 -4.973 1.00 0.00 H new ATOM 268 N PHE A 22 -4.437 -2.721 -4.633 1.00 0.00 N ATOM 269 CA PHE A 22 -5.446 -1.903 -3.970 1.00 0.00 C ATOM 270 C PHE A 22 -6.851 -2.338 -4.376 1.00 0.00 C ATOM 271 O PHE A 22 -7.030 -3.057 -5.360 1.00 0.00 O ATOM 272 CB PHE A 22 -5.239 -0.426 -4.308 1.00 0.00 C ATOM 273 CG PHE A 22 -3.858 0.074 -3.992 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.790 -0.234 -4.819 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.629 0.851 -2.868 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.518 0.225 -4.531 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.359 1.313 -2.576 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.302 0.998 -3.407 1.00 0.00 C ATOM 0 H PHE A 22 -4.650 -2.949 -5.604 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.339 -2.040 -2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.438 -0.273 -5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.967 0.170 -3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.953 -0.839 -5.698 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.451 1.098 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.694 -0.021 -5.184 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.194 1.920 -1.698 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.309 1.355 -3.179 1.00 0.00 H new ATOM 288 N ILE A 23 -7.844 -1.897 -3.611 1.00 0.00 N ATOM 289 CA ILE A 23 -9.233 -2.239 -3.891 1.00 0.00 C ATOM 290 C ILE A 23 -9.836 -1.290 -4.922 1.00 0.00 C ATOM 291 O ILE A 23 -10.362 -1.724 -5.946 1.00 0.00 O ATOM 292 CB ILE A 23 -10.091 -2.203 -2.613 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.592 -3.243 -1.608 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.555 -2.444 -2.950 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.945 -2.917 -0.174 1.00 0.00 C ATOM 0 H ILE A 23 -7.712 -1.302 -2.793 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.233 -3.253 -4.290 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.001 -1.215 -2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.012 -4.215 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.509 -3.331 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.148 -2.415 -2.036 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.903 -1.669 -3.633 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.664 -3.420 -3.423 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.560 -3.697 0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.502 -1.960 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.028 -2.858 -0.070 1.00 0.00 H new ATOM 307 N GLN A 24 -9.755 0.007 -4.643 1.00 0.00 N ATOM 308 CA GLN A 24 -10.292 1.017 -5.546 1.00 0.00 C ATOM 309 C GLN A 24 -9.194 1.590 -6.436 1.00 0.00 C ATOM 310 O GLN A 24 -8.064 1.792 -5.992 1.00 0.00 O ATOM 311 CB GLN A 24 -10.958 2.141 -4.750 1.00 0.00 C ATOM 312 CG GLN A 24 -12.175 1.688 -3.961 1.00 0.00 C ATOM 313 CD GLN A 24 -13.462 1.804 -4.754 1.00 0.00 C ATOM 314 OE1 GLN A 24 -13.556 1.318 -5.882 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.463 2.450 -4.168 1.00 0.00 N ATOM 0 H GLN A 24 -9.323 0.383 -3.799 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.038 0.540 -6.182 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.229 2.570 -4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.255 2.934 -5.436 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.037 0.653 -3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.257 2.285 -3.053 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.342 2.837 -3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.353 2.559 -4.654 1.00 0.00 H new ATOM 324 N SER A 25 -9.534 1.850 -7.695 1.00 0.00 N ATOM 325 CA SER A 25 -8.576 2.396 -8.648 1.00 0.00 C ATOM 326 C SER A 25 -7.923 3.661 -8.099 1.00 0.00 C ATOM 327 O SER A 25 -6.701 3.801 -8.120 1.00 0.00 O ATOM 328 CB SER A 25 -9.266 2.702 -9.979 1.00 0.00 C ATOM 329 OG SER A 25 -10.165 3.789 -9.849 1.00 0.00 O ATOM 0 H SER A 25 -10.466 1.691 -8.078 1.00 0.00 H new ATOM 0 HA SER A 25 -7.799 1.649 -8.812 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.517 2.934 -10.736 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.805 1.820 -10.324 1.00 0.00 H new ATOM 0 HG SER A 25 -10.592 3.966 -10.713 1.00 0.00 H new ATOM 335 N ALA A 26 -8.748 4.580 -7.608 1.00 0.00 N ATOM 336 CA ALA A 26 -8.253 5.832 -7.051 1.00 0.00 C ATOM 337 C ALA A 26 -7.068 5.589 -6.122 1.00 0.00 C ATOM 338 O ALA A 26 -6.068 6.306 -6.174 1.00 0.00 O ATOM 339 CB ALA A 26 -9.366 6.558 -6.310 1.00 0.00 C ATOM 0 H ALA A 26 -9.763 4.480 -7.585 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.913 6.458 -7.876 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.981 7.491 -5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.182 6.774 -7.000 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.734 5.929 -5.499 1.00 0.00 H new ATOM 345 N HIS A 27 -7.187 4.574 -5.272 1.00 0.00 N ATOM 346 CA HIS A 27 -6.124 4.237 -4.331 1.00 0.00 C ATOM 347 C HIS A 27 -4.812 3.978 -5.063 1.00 0.00 C ATOM 348 O HIS A 27 -3.776 4.552 -4.725 1.00 0.00 O ATOM 349 CB HIS A 27 -6.514 3.009 -3.508 1.00 0.00 C ATOM 350 CG HIS A 27 -7.550 3.291 -2.464 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.393 2.323 -1.959 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.875 4.440 -1.827 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.194 2.866 -1.059 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.899 4.150 -0.960 1.00 0.00 N ATOM 0 H HIS A 27 -8.008 3.971 -5.215 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.983 5.085 -3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.888 2.236 -4.179 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.623 2.608 -3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.414 5.406 -1.974 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.959 2.348 -0.500 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.358 4.817 -0.340 1.00 0.00 H new ATOM 362 N LEU A 28 -4.862 3.109 -6.067 1.00 0.00 N ATOM 363 CA LEU A 28 -3.676 2.773 -6.848 1.00 0.00 C ATOM 364 C LEU A 28 -3.181 3.983 -7.635 1.00 0.00 C ATOM 365 O LEU A 28 -2.020 4.377 -7.520 1.00 0.00 O ATOM 366 CB LEU A 28 -3.981 1.619 -7.804 1.00 0.00 C ATOM 367 CG LEU A 28 -2.828 1.169 -8.702 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.684 0.617 -7.867 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.308 0.130 -9.705 1.00 0.00 C ATOM 0 H LEU A 28 -5.711 2.624 -6.359 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.891 2.466 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.312 0.763 -7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.817 1.911 -8.439 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.463 2.036 -9.253 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.873 0.302 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.322 1.390 -7.189 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.035 -0.238 -7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.475 -0.179 -10.336 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.700 -0.736 -9.172 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.093 0.560 -10.326 1.00 0.00 H new ATOM 381 N ILE A 29 -4.069 4.567 -8.432 1.00 0.00 N ATOM 382 CA ILE A 29 -3.723 5.733 -9.235 1.00 0.00 C ATOM 383 C ILE A 29 -2.845 6.701 -8.448 1.00 0.00 C ATOM 384 O ILE A 29 -1.983 7.372 -9.015 1.00 0.00 O ATOM 385 CB ILE A 29 -4.982 6.477 -9.719 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.808 5.579 -10.642 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.595 7.765 -10.431 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.209 6.092 -10.889 1.00 0.00 C ATOM 0 H ILE A 29 -5.033 4.252 -8.539 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.171 5.368 -10.101 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.591 6.733 -8.852 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.292 5.481 -11.597 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.867 4.581 -10.207 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.495 8.280 -10.767 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.044 8.408 -9.745 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.968 7.531 -11.291 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.736 5.406 -11.552 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.743 6.163 -9.941 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.159 7.077 -11.353 1.00 0.00 H new ATOM 400 N GLN A 30 -3.071 6.767 -7.140 1.00 0.00 N ATOM 401 CA GLN A 30 -2.300 7.652 -6.276 1.00 0.00 C ATOM 402 C GLN A 30 -0.965 7.018 -5.899 1.00 0.00 C ATOM 403 O GLN A 30 0.044 7.709 -5.753 1.00 0.00 O ATOM 404 CB GLN A 30 -3.094 7.985 -5.012 1.00 0.00 C ATOM 405 CG GLN A 30 -4.315 8.852 -5.272 1.00 0.00 C ATOM 406 CD GLN A 30 -5.231 8.948 -4.067 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.226 8.075 -3.199 1.00 0.00 O ATOM 408 NE2 GLN A 30 -6.023 10.012 -4.008 1.00 0.00 N ATOM 0 H GLN A 30 -3.782 6.218 -6.656 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.102 8.572 -6.826 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.412 7.057 -4.538 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.440 8.496 -4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.991 9.853 -5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.872 8.444 -6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.994 10.711 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.660 10.130 -3.221 1.00 0.00 H new ATOM 417 N HIS A 31 -0.966 5.698 -5.743 1.00 0.00 N ATOM 418 CA HIS A 31 0.246 4.970 -5.383 1.00 0.00 C ATOM 419 C HIS A 31 1.222 4.926 -6.555 1.00 0.00 C ATOM 420 O HIS A 31 2.409 5.209 -6.397 1.00 0.00 O ATOM 421 CB HIS A 31 -0.101 3.548 -4.940 1.00 0.00 C ATOM 422 CG HIS A 31 1.090 2.645 -4.840 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.712 2.349 -3.646 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.771 1.969 -5.795 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.726 1.532 -3.871 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.783 1.286 -5.167 1.00 0.00 N ATOM 0 H HIS A 31 -1.792 5.111 -5.860 1.00 0.00 H new ATOM 0 HA HIS A 31 0.723 5.495 -4.555 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.598 3.589 -3.971 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.813 3.120 -5.645 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.558 1.967 -6.854 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.394 1.133 -3.122 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.468 0.686 -5.627 1.00 0.00 H new ATOM 434 N GLN A 32 0.712 4.568 -7.730 1.00 0.00 N ATOM 435 CA GLN A 32 1.540 4.486 -8.928 1.00 0.00 C ATOM 436 C GLN A 32 2.394 5.740 -9.086 1.00 0.00 C ATOM 437 O GLN A 32 3.479 5.694 -9.666 1.00 0.00 O ATOM 438 CB GLN A 32 0.663 4.292 -10.166 1.00 0.00 C ATOM 439 CG GLN A 32 0.223 2.853 -10.380 1.00 0.00 C ATOM 440 CD GLN A 32 -0.471 2.647 -11.712 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.413 3.503 -12.595 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.135 1.507 -11.864 1.00 0.00 N ATOM 0 H GLN A 32 -0.269 4.331 -7.878 1.00 0.00 H new ATOM 0 HA GLN A 32 2.204 3.628 -8.823 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.221 4.924 -10.078 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.211 4.630 -11.046 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.093 2.199 -10.323 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.450 2.559 -9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.157 0.825 -11.106 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.623 1.314 -12.739 1.00 0.00 H new ATOM 451 N ARG A 33 1.897 6.858 -8.568 1.00 0.00 N ATOM 452 CA ARG A 33 2.614 8.124 -8.654 1.00 0.00 C ATOM 453 C ARG A 33 4.022 7.991 -8.082 1.00 0.00 C ATOM 454 O ARG A 33 4.978 8.545 -8.626 1.00 0.00 O ATOM 455 CB ARG A 33 1.850 9.219 -7.907 1.00 0.00 C ATOM 456 CG ARG A 33 0.482 9.519 -8.498 1.00 0.00 C ATOM 457 CD ARG A 33 -0.109 10.794 -7.916 1.00 0.00 C ATOM 458 NE ARG A 33 -0.534 10.616 -6.530 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.723 11.624 -5.685 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.526 12.873 -6.082 1.00 0.00 N ATOM 461 NH2 ARG A 33 -1.111 11.382 -4.439 1.00 0.00 N ATOM 0 H ARG A 33 1.001 6.913 -8.084 1.00 0.00 H new ATOM 0 HA ARG A 33 2.692 8.398 -9.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.729 8.920 -6.866 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.446 10.132 -7.909 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.566 9.616 -9.580 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.191 8.683 -8.304 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.630 11.593 -7.969 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.961 11.107 -8.519 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.694 9.667 -6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.228 13.063 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.672 13.644 -5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.264 10.422 -4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.256 12.156 -3.791 1.00 0.00 H new ATOM 475 N ILE A 34 4.142 7.255 -6.983 1.00 0.00 N ATOM 476 CA ILE A 34 5.433 7.049 -6.339 1.00 0.00 C ATOM 477 C ILE A 34 6.453 6.481 -7.320 1.00 0.00 C ATOM 478 O ILE A 34 7.660 6.557 -7.090 1.00 0.00 O ATOM 479 CB ILE A 34 5.315 6.100 -5.132 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.328 4.642 -5.598 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.047 6.398 -4.345 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.254 3.645 -4.463 1.00 0.00 C ATOM 0 H ILE A 34 3.361 6.791 -6.520 1.00 0.00 H new ATOM 0 HA ILE A 34 5.771 8.025 -5.992 1.00 0.00 H new ATOM 0 HB ILE A 34 6.172 6.261 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.487 4.477 -6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.237 4.460 -6.172 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.978 5.719 -3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.075 7.427 -3.986 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.178 6.262 -4.989 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.268 2.633 -4.867 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.109 3.783 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.332 3.800 -3.902 1.00 0.00 H new ATOM 494 N HIS A 35 5.959 5.913 -8.415 1.00 0.00 N ATOM 495 CA HIS A 35 6.828 5.333 -9.434 1.00 0.00 C ATOM 496 C HIS A 35 6.817 6.180 -10.703 1.00 0.00 C ATOM 497 O HIS A 35 7.832 6.305 -11.389 1.00 0.00 O ATOM 498 CB HIS A 35 6.389 3.905 -9.757 1.00 0.00 C ATOM 499 CG HIS A 35 6.236 3.037 -8.545 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.305 2.600 -7.793 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.129 2.527 -7.956 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.863 1.857 -6.794 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.546 1.798 -6.870 1.00 0.00 N ATOM 0 H HIS A 35 4.962 5.842 -8.620 1.00 0.00 H new ATOM 0 HA HIS A 35 7.844 5.312 -9.040 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.440 3.938 -10.293 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.119 3.452 -10.428 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.284 2.816 -7.979 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.108 2.667 -8.280 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.475 1.379 -6.043 1.00 0.00 H new