USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 -1:sc= -2.66 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.773 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.99! C(o=-13!,f=-14!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.54! K(o=-13!,f=-15) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -161:sc= -0.0287 (180deg=-0.504) USER MOD Set 2.2: A 16 ASN : amide:sc=-0.00324 K(o=-0.032,f=-1.3) USER MOD Single : A 13 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-0.57) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.39 K(o=-1.4,f=-0.21) USER MOD Single : A 25 SER OG : rot 180:sc= -0.612 USER MOD Single : A 27 HIS : no HD1:sc= -0.798 K(o=-0.8,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 32 GLN : amide:sc= -0.148 K(o=-0.15,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.220 -8.121 -5.292 1.00 0.00 N ATOM 103 CA ARG A 11 -7.848 -6.886 -5.746 1.00 0.00 C ATOM 104 C ARG A 11 -7.791 -6.774 -7.266 1.00 0.00 C ATOM 105 O ARG A 11 -6.832 -7.202 -7.909 1.00 0.00 O ATOM 106 CB ARG A 11 -7.163 -5.676 -5.108 1.00 0.00 C ATOM 107 CG ARG A 11 -7.392 -5.565 -3.610 1.00 0.00 C ATOM 108 CD ARG A 11 -6.389 -6.401 -2.830 1.00 0.00 C ATOM 109 NE ARG A 11 -6.362 -6.043 -1.414 1.00 0.00 N ATOM 110 CZ ARG A 11 -7.243 -6.489 -0.526 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.215 -7.307 -0.905 1.00 0.00 N ATOM 112 NH2 ARG A 11 -7.152 -6.118 0.745 1.00 0.00 N ATOM 0 HA ARG A 11 -8.894 -6.906 -5.440 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.092 -5.733 -5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.525 -4.768 -5.590 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.313 -4.522 -3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.404 -5.891 -3.370 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.640 -7.457 -2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.395 -6.267 -3.257 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.626 -5.416 -1.089 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.288 -7.595 -1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.890 -7.648 -0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.405 -5.490 1.041 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.829 -6.461 1.426 1.00 0.00 H new ATOM 126 N PRO A 12 -8.842 -6.185 -7.857 1.00 0.00 N ATOM 127 CA PRO A 12 -8.935 -6.003 -9.308 1.00 0.00 C ATOM 128 C PRO A 12 -7.940 -4.971 -9.828 1.00 0.00 C ATOM 129 O PRO A 12 -7.840 -4.742 -11.034 1.00 0.00 O ATOM 130 CB PRO A 12 -10.370 -5.512 -9.513 1.00 0.00 C ATOM 131 CG PRO A 12 -10.740 -4.874 -8.219 1.00 0.00 C ATOM 132 CD PRO A 12 -10.019 -5.651 -7.152 1.00 0.00 C ATOM 0 HA PRO A 12 -8.702 -6.920 -9.849 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.431 -4.801 -10.337 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.040 -6.337 -9.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.446 -3.825 -8.203 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.818 -4.905 -8.063 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.732 -5.014 -6.315 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.641 -6.449 -6.746 1.00 0.00 H new ATOM 140 N HIS A 13 -7.204 -4.351 -8.911 1.00 0.00 N ATOM 141 CA HIS A 13 -6.215 -3.343 -9.278 1.00 0.00 C ATOM 142 C HIS A 13 -4.864 -3.650 -8.639 1.00 0.00 C ATOM 143 O HIS A 13 -4.778 -3.915 -7.440 1.00 0.00 O ATOM 144 CB HIS A 13 -6.690 -1.953 -8.852 1.00 0.00 C ATOM 145 CG HIS A 13 -8.094 -1.645 -9.272 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.427 -1.250 -10.550 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.254 -1.677 -8.575 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.731 -1.050 -10.621 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.256 -1.304 -9.436 1.00 0.00 N ATOM 0 H HIS A 13 -7.274 -4.529 -7.909 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.097 -3.362 -10.361 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.617 -1.870 -7.768 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.020 -1.204 -9.275 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.370 -1.946 -7.535 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.275 -0.733 -11.498 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.246 -1.234 -9.199 1.00 0.00 H new ATOM 157 N LYS A 14 -3.811 -3.614 -9.448 1.00 0.00 N ATOM 158 CA LYS A 14 -2.463 -3.887 -8.963 1.00 0.00 C ATOM 159 C LYS A 14 -1.449 -2.958 -9.622 1.00 0.00 C ATOM 160 O LYS A 14 -1.584 -2.604 -10.794 1.00 0.00 O ATOM 161 CB LYS A 14 -2.087 -5.345 -9.237 1.00 0.00 C ATOM 162 CG LYS A 14 -0.627 -5.659 -8.958 1.00 0.00 C ATOM 163 CD LYS A 14 -0.114 -6.770 -9.859 1.00 0.00 C ATOM 164 CE LYS A 14 0.468 -6.216 -11.151 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.562 -6.104 -12.220 1.00 0.00 N ATOM 0 H LYS A 14 -3.865 -3.398 -10.443 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.447 -3.709 -7.888 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.713 -5.994 -8.625 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.308 -5.579 -10.278 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.026 -4.762 -9.107 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.510 -5.952 -7.915 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.648 -7.344 -9.332 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.928 -7.457 -10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.903 -5.235 -10.962 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.276 -6.863 -11.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.095 -6.039 -13.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.176 -6.943 -12.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.136 -5.251 -12.061 1.00 0.00 H new ATOM 179 N CYS A 15 -0.432 -2.566 -8.862 1.00 0.00 N ATOM 180 CA CYS A 15 0.607 -1.678 -9.371 1.00 0.00 C ATOM 181 C CYS A 15 1.549 -2.426 -10.310 1.00 0.00 C ATOM 182 O CYS A 15 1.957 -3.552 -10.029 1.00 0.00 O ATOM 183 CB CYS A 15 1.400 -1.070 -8.213 1.00 0.00 C ATOM 184 SG CYS A 15 2.432 0.355 -8.686 1.00 0.00 S ATOM 0 H CYS A 15 -0.305 -2.850 -7.890 1.00 0.00 H new ATOM 0 HA CYS A 15 0.124 -0.877 -9.931 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.704 -0.758 -7.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.039 -1.840 -7.780 1.00 0.00 H new ATOM 0 HG CYS A 15 2.310 0.575 -9.961 1.00 0.00 H new ATOM 189 N ASN A 16 1.891 -1.790 -11.426 1.00 0.00 N ATOM 190 CA ASN A 16 2.785 -2.395 -12.407 1.00 0.00 C ATOM 191 C ASN A 16 4.234 -2.001 -12.137 1.00 0.00 C ATOM 192 O ASN A 16 5.154 -2.510 -12.776 1.00 0.00 O ATOM 193 CB ASN A 16 2.385 -1.971 -13.822 1.00 0.00 C ATOM 194 CG ASN A 16 1.249 -2.810 -14.376 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.651 -3.615 -13.663 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.947 -2.624 -15.656 1.00 0.00 N ATOM 0 H ASN A 16 1.563 -0.856 -11.673 1.00 0.00 H new ATOM 0 HA ASN A 16 2.699 -3.478 -12.321 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.089 -0.922 -13.814 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.249 -2.053 -14.481 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.192 -3.160 -16.085 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.470 -1.945 -16.210 1.00 0.00 H new ATOM 203 N GLU A 17 4.428 -1.092 -11.187 1.00 0.00 N ATOM 204 CA GLU A 17 5.765 -0.631 -10.833 1.00 0.00 C ATOM 205 C GLU A 17 6.416 -1.572 -9.823 1.00 0.00 C ATOM 206 O GLU A 17 7.529 -2.054 -10.035 1.00 0.00 O ATOM 207 CB GLU A 17 5.705 0.787 -10.260 1.00 0.00 C ATOM 208 CG GLU A 17 5.795 1.875 -11.317 1.00 0.00 C ATOM 209 CD GLU A 17 7.216 2.112 -11.791 1.00 0.00 C ATOM 210 OE1 GLU A 17 8.155 1.736 -11.059 1.00 0.00 O ATOM 211 OE2 GLU A 17 7.388 2.674 -12.892 1.00 0.00 O ATOM 0 H GLU A 17 3.677 -0.660 -10.649 1.00 0.00 H new ATOM 0 HA GLU A 17 6.370 -0.624 -11.739 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.774 0.907 -9.706 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.519 0.916 -9.547 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.173 1.601 -12.169 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.391 2.803 -10.913 1.00 0.00 H new ATOM 218 N CYS A 18 5.714 -1.828 -8.724 1.00 0.00 N ATOM 219 CA CYS A 18 6.222 -2.709 -7.680 1.00 0.00 C ATOM 220 C CYS A 18 5.458 -4.030 -7.664 1.00 0.00 C ATOM 221 O CYS A 18 6.056 -5.105 -7.651 1.00 0.00 O ATOM 222 CB CYS A 18 6.117 -2.030 -6.314 1.00 0.00 C ATOM 223 SG CYS A 18 4.462 -1.367 -5.939 1.00 0.00 S ATOM 0 H CYS A 18 4.791 -1.437 -8.534 1.00 0.00 H new ATOM 0 HA CYS A 18 7.270 -2.918 -7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.393 -2.748 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.842 -1.217 -6.268 1.00 0.00 H new ATOM 0 HG CYS A 18 4.011 -0.718 -6.971 1.00 0.00 H new ATOM 228 N GLY A 19 4.131 -3.940 -7.665 1.00 0.00 N ATOM 229 CA GLY A 19 3.307 -5.134 -7.650 1.00 0.00 C ATOM 230 C GLY A 19 2.233 -5.084 -6.582 1.00 0.00 C ATOM 231 O GLY A 19 1.470 -6.036 -6.411 1.00 0.00 O ATOM 0 H GLY A 19 3.613 -3.062 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.839 -5.261 -8.626 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.940 -6.006 -7.484 1.00 0.00 H new ATOM 235 N LYS A 20 2.172 -3.971 -5.858 1.00 0.00 N ATOM 236 CA LYS A 20 1.185 -3.800 -4.799 1.00 0.00 C ATOM 237 C LYS A 20 -0.232 -3.911 -5.353 1.00 0.00 C ATOM 238 O LYS A 20 -0.427 -4.046 -6.561 1.00 0.00 O ATOM 239 CB LYS A 20 1.371 -2.444 -4.114 1.00 0.00 C ATOM 240 CG LYS A 20 2.411 -2.459 -3.007 1.00 0.00 C ATOM 241 CD LYS A 20 2.465 -1.129 -2.274 1.00 0.00 C ATOM 242 CE LYS A 20 1.326 -0.998 -1.274 1.00 0.00 C ATOM 243 NZ LYS A 20 1.642 -1.669 0.017 1.00 0.00 N ATOM 0 H LYS A 20 2.795 -3.174 -5.986 1.00 0.00 H new ATOM 0 HA LYS A 20 1.334 -4.594 -4.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.659 -1.705 -4.862 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.416 -2.122 -3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.180 -3.256 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.390 -2.682 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.419 -1.037 -1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.414 -0.313 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.120 0.057 -1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.420 -1.432 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.841 -1.557 0.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.814 -2.681 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.492 -1.238 0.433 1.00 0.00 H new ATOM 257 N SER A 21 -1.217 -3.851 -4.463 1.00 0.00 N ATOM 258 CA SER A 21 -2.616 -3.947 -4.863 1.00 0.00 C ATOM 259 C SER A 21 -3.492 -3.048 -3.997 1.00 0.00 C ATOM 260 O SER A 21 -3.159 -2.757 -2.848 1.00 0.00 O ATOM 261 CB SER A 21 -3.098 -5.396 -4.765 1.00 0.00 C ATOM 262 OG SER A 21 -2.706 -5.982 -3.536 1.00 0.00 O ATOM 0 H SER A 21 -1.072 -3.736 -3.460 1.00 0.00 H new ATOM 0 HA SER A 21 -2.696 -3.614 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.184 -5.428 -4.857 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.691 -5.975 -5.594 1.00 0.00 H new ATOM 0 HG SER A 21 -3.028 -6.907 -3.497 1.00 0.00 H new ATOM 268 N PHE A 22 -4.615 -2.610 -4.556 1.00 0.00 N ATOM 269 CA PHE A 22 -5.540 -1.742 -3.836 1.00 0.00 C ATOM 270 C PHE A 22 -6.987 -2.111 -4.149 1.00 0.00 C ATOM 271 O PHE A 22 -7.291 -2.613 -5.232 1.00 0.00 O ATOM 272 CB PHE A 22 -5.286 -0.278 -4.199 1.00 0.00 C ATOM 273 CG PHE A 22 -3.871 0.164 -3.954 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.866 -0.158 -4.852 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.546 0.899 -2.826 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.563 0.247 -4.630 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.246 1.307 -2.599 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.253 0.979 -3.501 1.00 0.00 C ATOM 0 H PHE A 22 -4.907 -2.842 -5.505 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.371 -1.879 -2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.529 -0.125 -5.251 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.961 0.354 -3.621 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.103 -0.732 -5.736 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.318 1.156 -2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.789 -0.009 -5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.006 1.882 -1.717 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.235 1.295 -3.324 1.00 0.00 H new ATOM 288 N ILE A 23 -7.876 -1.860 -3.194 1.00 0.00 N ATOM 289 CA ILE A 23 -9.290 -2.165 -3.367 1.00 0.00 C ATOM 290 C ILE A 23 -9.895 -1.344 -4.502 1.00 0.00 C ATOM 291 O ILE A 23 -10.538 -1.888 -5.399 1.00 0.00 O ATOM 292 CB ILE A 23 -10.086 -1.898 -2.076 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.571 -2.787 -0.941 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.571 -2.136 -2.310 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.747 -2.176 0.431 1.00 0.00 C ATOM 0 H ILE A 23 -7.641 -1.446 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.356 -3.225 -3.612 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.946 -0.856 -1.789 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.093 -3.743 -0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.514 -2.995 -1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.120 -1.943 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.928 -1.466 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.730 -3.170 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.360 -2.860 1.186 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.202 -1.233 0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.806 -1.993 0.615 1.00 0.00 H new ATOM 307 N GLN A 24 -9.681 -0.033 -4.455 1.00 0.00 N ATOM 308 CA GLN A 24 -10.205 0.863 -5.480 1.00 0.00 C ATOM 309 C GLN A 24 -9.087 1.358 -6.392 1.00 0.00 C ATOM 310 O GLN A 24 -7.926 1.424 -5.987 1.00 0.00 O ATOM 311 CB GLN A 24 -10.916 2.052 -4.833 1.00 0.00 C ATOM 312 CG GLN A 24 -12.200 1.674 -4.112 1.00 0.00 C ATOM 313 CD GLN A 24 -13.236 1.073 -5.042 1.00 0.00 C ATOM 314 OE1 GLN A 24 -14.070 1.784 -5.603 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.189 -0.243 -5.209 1.00 0.00 N ATOM 0 H GLN A 24 -9.149 0.432 -3.719 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.922 0.305 -6.083 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.238 2.529 -4.125 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.145 2.790 -5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.971 0.961 -3.320 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.617 2.560 -3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.480 -0.794 -4.724 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.861 -0.704 -5.822 1.00 0.00 H new ATOM 324 N SER A 25 -9.445 1.705 -7.624 1.00 0.00 N ATOM 325 CA SER A 25 -8.471 2.191 -8.595 1.00 0.00 C ATOM 326 C SER A 25 -7.829 3.490 -8.117 1.00 0.00 C ATOM 327 O SER A 25 -6.606 3.599 -8.040 1.00 0.00 O ATOM 328 CB SER A 25 -9.140 2.409 -9.953 1.00 0.00 C ATOM 329 OG SER A 25 -9.874 3.621 -9.972 1.00 0.00 O ATOM 0 H SER A 25 -10.402 1.659 -7.974 1.00 0.00 H new ATOM 0 HA SER A 25 -7.690 1.437 -8.699 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.382 2.427 -10.736 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.805 1.574 -10.172 1.00 0.00 H new ATOM 0 HG SER A 25 -10.290 3.738 -10.851 1.00 0.00 H new ATOM 335 N ALA A 26 -8.665 4.473 -7.796 1.00 0.00 N ATOM 336 CA ALA A 26 -8.180 5.764 -7.324 1.00 0.00 C ATOM 337 C ALA A 26 -7.034 5.591 -6.334 1.00 0.00 C ATOM 338 O ALA A 26 -6.114 6.408 -6.284 1.00 0.00 O ATOM 339 CB ALA A 26 -9.315 6.553 -6.688 1.00 0.00 C ATOM 0 H ALA A 26 -9.681 4.399 -7.854 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.803 6.319 -8.183 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.939 7.515 -6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.102 6.716 -7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.718 5.994 -5.844 1.00 0.00 H new ATOM 345 N HIS A 27 -7.094 4.522 -5.546 1.00 0.00 N ATOM 346 CA HIS A 27 -6.060 4.242 -4.556 1.00 0.00 C ATOM 347 C HIS A 27 -4.732 3.920 -5.234 1.00 0.00 C ATOM 348 O HIS A 27 -3.678 4.406 -4.821 1.00 0.00 O ATOM 349 CB HIS A 27 -6.484 3.079 -3.659 1.00 0.00 C ATOM 350 CG HIS A 27 -7.713 3.363 -2.850 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.491 2.371 -2.291 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.295 4.535 -2.507 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.500 2.922 -1.639 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.404 4.234 -1.754 1.00 0.00 N ATOM 0 H HIS A 27 -7.848 3.835 -5.574 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.928 5.133 -3.943 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.662 2.200 -4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.664 2.833 -2.984 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.952 5.523 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.272 2.390 -1.103 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.048 4.913 -1.350 1.00 0.00 H new ATOM 362 N LEU A 28 -4.790 3.097 -6.275 1.00 0.00 N ATOM 363 CA LEU A 28 -3.591 2.708 -7.010 1.00 0.00 C ATOM 364 C LEU A 28 -3.080 3.862 -7.867 1.00 0.00 C ATOM 365 O LEU A 28 -1.919 4.258 -7.764 1.00 0.00 O ATOM 366 CB LEU A 28 -3.882 1.492 -7.892 1.00 0.00 C ATOM 367 CG LEU A 28 -2.786 1.107 -8.886 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.537 0.645 -8.152 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.282 0.024 -9.834 1.00 0.00 C ATOM 0 H LEU A 28 -5.654 2.686 -6.629 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.819 2.448 -6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.075 0.636 -7.245 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.799 1.683 -8.449 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.531 1.988 -9.475 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.768 0.375 -8.876 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.170 1.450 -7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.776 -0.222 -7.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.489 -0.238 -10.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.566 -0.859 -9.261 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.147 0.392 -10.386 1.00 0.00 H new ATOM 381 N ILE A 29 -3.956 4.398 -8.711 1.00 0.00 N ATOM 382 CA ILE A 29 -3.594 5.508 -9.583 1.00 0.00 C ATOM 383 C ILE A 29 -2.778 6.555 -8.832 1.00 0.00 C ATOM 384 O ILE A 29 -1.919 7.218 -9.410 1.00 0.00 O ATOM 385 CB ILE A 29 -4.841 6.181 -10.185 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.634 5.178 -11.026 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.441 7.385 -11.026 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.095 5.536 -11.176 1.00 0.00 C ATOM 0 H ILE A 29 -4.921 4.081 -8.809 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.991 5.091 -10.389 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.477 6.527 -9.370 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.182 5.109 -12.015 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.555 4.191 -10.570 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.334 7.849 -11.444 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.915 8.107 -10.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.787 7.062 -11.836 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.594 4.781 -11.784 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.562 5.577 -10.192 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.183 6.508 -11.660 1.00 0.00 H new ATOM 400 N GLN A 30 -3.054 6.695 -7.539 1.00 0.00 N ATOM 401 CA GLN A 30 -2.344 7.660 -6.707 1.00 0.00 C ATOM 402 C GLN A 30 -1.011 7.093 -6.232 1.00 0.00 C ATOM 403 O GLN A 30 -0.008 7.804 -6.172 1.00 0.00 O ATOM 404 CB GLN A 30 -3.202 8.056 -5.504 1.00 0.00 C ATOM 405 CG GLN A 30 -4.344 8.996 -5.855 1.00 0.00 C ATOM 406 CD GLN A 30 -4.973 9.633 -4.631 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.749 10.809 -4.345 1.00 0.00 O ATOM 408 NE2 GLN A 30 -5.765 8.857 -3.900 1.00 0.00 N ATOM 0 H GLN A 30 -3.763 6.153 -7.045 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.146 8.546 -7.310 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.611 7.155 -5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.567 8.532 -4.756 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.975 9.779 -6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.107 8.445 -6.406 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.923 7.887 -4.174 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.215 9.231 -3.065 1.00 0.00 H new ATOM 417 N HIS A 31 -1.008 5.807 -5.893 1.00 0.00 N ATOM 418 CA HIS A 31 0.203 5.144 -5.422 1.00 0.00 C ATOM 419 C HIS A 31 1.280 5.148 -6.503 1.00 0.00 C ATOM 420 O HIS A 31 2.401 5.600 -6.273 1.00 0.00 O ATOM 421 CB HIS A 31 -0.108 3.707 -5.001 1.00 0.00 C ATOM 422 CG HIS A 31 1.093 2.813 -4.989 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.861 2.599 -3.863 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.657 2.075 -5.973 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.846 1.769 -4.157 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.745 1.436 -5.431 1.00 0.00 N ATOM 0 H HIS A 31 -1.830 5.204 -5.936 1.00 0.00 H new ATOM 0 HA HIS A 31 0.577 5.695 -4.559 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.553 3.717 -4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.853 3.292 -5.679 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.315 2.002 -6.995 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.605 1.422 -3.472 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.373 0.807 -5.931 1.00 0.00 H new ATOM 434 N GLN A 32 0.931 4.640 -7.681 1.00 0.00 N ATOM 435 CA GLN A 32 1.869 4.584 -8.796 1.00 0.00 C ATOM 436 C GLN A 32 2.726 5.844 -8.850 1.00 0.00 C ATOM 437 O GLN A 32 3.849 5.822 -9.355 1.00 0.00 O ATOM 438 CB GLN A 32 1.116 4.408 -10.115 1.00 0.00 C ATOM 439 CG GLN A 32 0.489 3.032 -10.279 1.00 0.00 C ATOM 440 CD GLN A 32 0.010 2.775 -11.694 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.448 3.432 -12.640 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.893 1.814 -11.848 1.00 0.00 N ATOM 0 H GLN A 32 0.007 4.262 -7.888 1.00 0.00 H new ATOM 0 HA GLN A 32 2.525 3.727 -8.643 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.334 5.165 -10.181 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.803 4.586 -10.942 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.217 2.270 -10.002 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.351 2.935 -9.592 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.228 1.295 -11.037 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.251 1.595 -12.778 1.00 0.00 H new ATOM 451 N ARG A 33 2.190 6.942 -8.327 1.00 0.00 N ATOM 452 CA ARG A 33 2.905 8.212 -8.317 1.00 0.00 C ATOM 453 C ARG A 33 4.234 8.082 -7.578 1.00 0.00 C ATOM 454 O ARG A 33 5.271 8.534 -8.063 1.00 0.00 O ATOM 455 CB ARG A 33 2.049 9.298 -7.663 1.00 0.00 C ATOM 456 CG ARG A 33 0.744 9.568 -8.394 1.00 0.00 C ATOM 457 CD ARG A 33 0.060 10.821 -7.869 1.00 0.00 C ATOM 458 NE ARG A 33 -0.618 10.581 -6.597 1.00 0.00 N ATOM 459 CZ ARG A 33 -1.061 11.552 -5.807 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.900 12.821 -6.156 1.00 0.00 N ATOM 461 NH2 ARG A 33 -1.668 11.255 -4.665 1.00 0.00 N ATOM 0 H ARG A 33 1.262 6.977 -7.904 1.00 0.00 H new ATOM 0 HA ARG A 33 3.110 8.493 -9.350 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.827 9.005 -6.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.625 10.222 -7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.939 9.679 -9.461 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.078 8.713 -8.279 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.799 11.612 -7.742 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.663 11.175 -8.604 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.759 9.615 -6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.435 13.054 -7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.241 13.565 -5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.795 10.280 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.008 12.002 -4.059 1.00 0.00 H new ATOM 475 N ILE A 34 4.193 7.463 -6.403 1.00 0.00 N ATOM 476 CA ILE A 34 5.393 7.274 -5.598 1.00 0.00 C ATOM 477 C ILE A 34 6.556 6.780 -6.452 1.00 0.00 C ATOM 478 O ILE A 34 7.722 6.970 -6.103 1.00 0.00 O ATOM 479 CB ILE A 34 5.151 6.274 -4.452 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.160 4.840 -4.987 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.833 6.576 -3.755 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.023 3.791 -3.906 1.00 0.00 C ATOM 0 H ILE A 34 3.342 7.084 -5.988 1.00 0.00 H new ATOM 0 HA ILE A 34 5.644 8.246 -5.174 1.00 0.00 H new ATOM 0 HB ILE A 34 5.956 6.376 -3.724 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.345 4.722 -5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.089 4.670 -5.532 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.676 5.861 -2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.861 7.586 -3.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.016 6.498 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.037 2.799 -4.358 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.852 3.882 -3.204 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.081 3.935 -3.376 1.00 0.00 H new ATOM 494 N HIS A 35 6.231 6.146 -7.574 1.00 0.00 N ATOM 495 CA HIS A 35 7.248 5.626 -8.481 1.00 0.00 C ATOM 496 C HIS A 35 7.686 6.695 -9.477 1.00 0.00 C ATOM 497 O HIS A 35 8.879 6.895 -9.706 1.00 0.00 O ATOM 498 CB HIS A 35 6.718 4.402 -9.228 1.00 0.00 C ATOM 499 CG HIS A 35 6.427 3.235 -8.336 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.394 2.602 -7.584 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.267 2.587 -8.076 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.843 1.615 -6.901 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.553 1.584 -7.182 1.00 0.00 N ATOM 0 H HIS A 35 5.271 5.980 -7.877 1.00 0.00 H new ATOM 0 HA HIS A 35 8.113 5.332 -7.887 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.808 4.678 -9.760 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.448 4.101 -9.979 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.381 2.856 -7.559 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.298 2.816 -8.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.359 0.947 -6.227 1.00 0.00 H new