USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 100:sc= -1.28 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.933 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.298 K(o=-4.1,f=-8.1) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -1.57 F(o=-5.4,f=-4.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot -43:sc= 0.73 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0889 X(o=-0.089,f=0) USER MOD Single : A 30 GLN : amide:sc=-0.00953 K(o=-0.0095,f=-0.55) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.532 -10.204 2.684 1.00 0.00 N ATOM 103 CA LYS A 11 -11.134 -8.882 2.560 1.00 0.00 C ATOM 104 C LYS A 11 -10.646 -8.178 1.298 1.00 0.00 C ATOM 105 O LYS A 11 -9.492 -8.312 0.890 1.00 0.00 O ATOM 106 CB LYS A 11 -10.805 -8.033 3.790 1.00 0.00 C ATOM 107 CG LYS A 11 -11.525 -8.483 5.050 1.00 0.00 C ATOM 108 CD LYS A 11 -10.741 -9.556 5.787 1.00 0.00 C ATOM 109 CE LYS A 11 -11.304 -9.801 7.178 1.00 0.00 C ATOM 110 NZ LYS A 11 -12.499 -10.689 7.145 1.00 0.00 N ATOM 0 HA LYS A 11 -12.215 -9.007 2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.730 -8.064 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.065 -6.995 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.679 -7.627 5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.512 -8.866 4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.765 -10.483 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.696 -9.256 5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.535 -10.250 7.807 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.572 -8.848 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.853 -10.831 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.242 -10.249 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.238 -11.608 6.733 1.00 0.00 H new ATOM 124 N PRO A 12 -11.543 -7.407 0.665 1.00 0.00 N ATOM 125 CA PRO A 12 -11.225 -6.665 -0.558 1.00 0.00 C ATOM 126 C PRO A 12 -10.266 -5.508 -0.302 1.00 0.00 C ATOM 127 O PRO A 12 -9.849 -4.817 -1.232 1.00 0.00 O ATOM 128 CB PRO A 12 -12.587 -6.139 -1.018 1.00 0.00 C ATOM 129 CG PRO A 12 -13.405 -6.067 0.226 1.00 0.00 C ATOM 130 CD PRO A 12 -12.936 -7.200 1.096 1.00 0.00 C ATOM 0 HA PRO A 12 -10.723 -7.291 -1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.495 -5.160 -1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.041 -6.804 -1.752 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.270 -5.108 0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.467 -6.162 0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.996 -6.945 2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.539 -8.096 0.949 1.00 0.00 H new ATOM 138 N TYR A 13 -9.920 -5.302 0.964 1.00 0.00 N ATOM 139 CA TYR A 13 -9.010 -4.227 1.342 1.00 0.00 C ATOM 140 C TYR A 13 -7.804 -4.774 2.098 1.00 0.00 C ATOM 141 O TYR A 13 -7.941 -5.330 3.188 1.00 0.00 O ATOM 142 CB TYR A 13 -9.740 -3.193 2.203 1.00 0.00 C ATOM 143 CG TYR A 13 -11.153 -2.912 1.744 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.410 -2.468 0.453 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.231 -3.092 2.602 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.699 -2.209 0.031 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.524 -2.837 2.188 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.753 -2.395 0.901 1.00 0.00 C ATOM 149 OH TYR A 13 -15.039 -2.140 0.484 1.00 0.00 O ATOM 0 H TYR A 13 -10.256 -5.865 1.746 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.656 -3.747 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.765 -3.544 3.235 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.173 -2.262 2.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.588 -2.323 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.055 -3.437 3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.881 -1.862 -0.976 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.351 -2.983 2.868 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.663 -2.323 1.217 1.00 0.00 H new ATOM 159 N GLU A 14 -6.622 -4.612 1.511 1.00 0.00 N ATOM 160 CA GLU A 14 -5.391 -5.090 2.129 1.00 0.00 C ATOM 161 C GLU A 14 -4.209 -4.206 1.742 1.00 0.00 C ATOM 162 O GLU A 14 -4.250 -3.502 0.732 1.00 0.00 O ATOM 163 CB GLU A 14 -5.115 -6.538 1.716 1.00 0.00 C ATOM 164 CG GLU A 14 -4.085 -7.234 2.589 1.00 0.00 C ATOM 165 CD GLU A 14 -3.758 -8.633 2.102 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.490 -8.792 0.893 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.771 -9.568 2.930 1.00 0.00 O ATOM 0 H GLU A 14 -6.491 -4.154 0.609 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.517 -5.046 3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.048 -7.101 1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.772 -6.553 0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.172 -6.639 2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.457 -7.287 3.612 1.00 0.00 H new ATOM 174 N CYS A 15 -3.157 -4.246 2.553 1.00 0.00 N ATOM 175 CA CYS A 15 -1.964 -3.448 2.299 1.00 0.00 C ATOM 176 C CYS A 15 -0.921 -4.259 1.535 1.00 0.00 C ATOM 177 O CYS A 15 -0.340 -5.204 2.068 1.00 0.00 O ATOM 178 CB CYS A 15 -1.370 -2.945 3.616 1.00 0.00 C ATOM 179 SG CYS A 15 -0.003 -1.759 3.411 1.00 0.00 S ATOM 0 H CYS A 15 -3.107 -4.823 3.392 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.253 -2.592 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.160 -2.475 4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.012 -3.799 4.191 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.449 -0.550 3.580 1.00 0.00 H new ATOM 184 N LYS A 16 -0.688 -3.882 0.282 1.00 0.00 N ATOM 185 CA LYS A 16 0.286 -4.572 -0.556 1.00 0.00 C ATOM 186 C LYS A 16 1.709 -4.278 -0.092 1.00 0.00 C ATOM 187 O LYS A 16 2.641 -5.010 -0.420 1.00 0.00 O ATOM 188 CB LYS A 16 0.118 -4.152 -2.018 1.00 0.00 C ATOM 189 CG LYS A 16 -0.852 -5.026 -2.795 1.00 0.00 C ATOM 190 CD LYS A 16 -0.478 -5.104 -4.265 1.00 0.00 C ATOM 191 CE LYS A 16 0.464 -6.266 -4.539 1.00 0.00 C ATOM 192 NZ LYS A 16 0.992 -6.236 -5.931 1.00 0.00 N ATOM 0 H LYS A 16 -1.160 -3.102 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 16 0.109 -5.644 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.229 -3.119 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.091 -4.178 -2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.862 -6.029 -2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.862 -4.627 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.381 -5.216 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.005 -4.171 -4.571 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.295 -6.233 -3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.061 -7.206 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.630 -7.044 -6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.201 -6.293 -6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.515 -5.350 -6.085 1.00 0.00 H new ATOM 206 N GLU A 17 1.866 -3.203 0.674 1.00 0.00 N ATOM 207 CA GLU A 17 3.176 -2.814 1.184 1.00 0.00 C ATOM 208 C GLU A 17 3.711 -3.856 2.162 1.00 0.00 C ATOM 209 O GLU A 17 4.828 -4.351 2.010 1.00 0.00 O ATOM 210 CB GLU A 17 3.096 -1.449 1.870 1.00 0.00 C ATOM 211 CG GLU A 17 2.433 -0.378 1.020 1.00 0.00 C ATOM 212 CD GLU A 17 3.406 0.305 0.078 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.001 -0.393 -0.769 1.00 0.00 O ATOM 214 OE2 GLU A 17 3.571 1.538 0.189 1.00 0.00 O ATOM 0 H GLU A 17 1.103 -2.587 0.955 1.00 0.00 H new ATOM 0 HA GLU A 17 3.861 -2.749 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.544 -1.553 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.103 -1.123 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.627 -0.827 0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.979 0.369 1.672 1.00 0.00 H new ATOM 221 N CYS A 18 2.905 -4.185 3.166 1.00 0.00 N ATOM 222 CA CYS A 18 3.296 -5.167 4.170 1.00 0.00 C ATOM 223 C CYS A 18 2.444 -6.429 4.057 1.00 0.00 C ATOM 224 O CYS A 18 2.960 -7.545 4.102 1.00 0.00 O ATOM 225 CB CYS A 18 3.163 -4.573 5.574 1.00 0.00 C ATOM 226 SG CYS A 18 1.450 -4.190 6.060 1.00 0.00 S ATOM 0 H CYS A 18 1.977 -3.786 3.306 1.00 0.00 H new ATOM 0 HA CYS A 18 4.338 -5.435 3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.586 -5.273 6.295 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.757 -3.661 5.629 1.00 0.00 H new ATOM 0 HG CYS A 18 0.926 -3.374 5.195 1.00 0.00 H new ATOM 231 N GLY A 19 1.136 -6.242 3.910 1.00 0.00 N ATOM 232 CA GLY A 19 0.234 -7.372 3.793 1.00 0.00 C ATOM 233 C GLY A 19 -0.708 -7.488 4.975 1.00 0.00 C ATOM 234 O GLY A 19 -0.590 -8.407 5.786 1.00 0.00 O ATOM 0 H GLY A 19 0.685 -5.328 3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.348 -7.275 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.816 -8.290 3.705 1.00 0.00 H new ATOM 238 N LYS A 20 -1.646 -6.552 5.076 1.00 0.00 N ATOM 239 CA LYS A 20 -2.612 -6.551 6.168 1.00 0.00 C ATOM 240 C LYS A 20 -4.005 -6.192 5.661 1.00 0.00 C ATOM 241 O LYS A 20 -4.202 -5.144 5.047 1.00 0.00 O ATOM 242 CB LYS A 20 -2.183 -5.563 7.255 1.00 0.00 C ATOM 243 CG LYS A 20 -2.761 -5.877 8.624 1.00 0.00 C ATOM 244 CD LYS A 20 -2.026 -5.129 9.724 1.00 0.00 C ATOM 245 CE LYS A 20 -2.779 -5.198 11.044 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.371 -6.378 11.854 1.00 0.00 N ATOM 0 H LYS A 20 -1.758 -5.784 4.414 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.646 -7.555 6.591 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.095 -5.559 7.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.489 -4.558 6.962 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.818 -5.610 8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.700 -6.950 8.809 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.029 -5.552 9.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.895 -4.087 9.432 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.598 -4.286 11.613 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.850 -5.244 10.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.907 -6.389 12.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.567 -7.249 11.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.354 -6.321 12.062 1.00 0.00 H new ATOM 260 N ALA A 21 -4.969 -7.069 5.923 1.00 0.00 N ATOM 261 CA ALA A 21 -6.344 -6.842 5.496 1.00 0.00 C ATOM 262 C ALA A 21 -7.175 -6.232 6.620 1.00 0.00 C ATOM 263 O ALA A 21 -7.023 -6.598 7.786 1.00 0.00 O ATOM 264 CB ALA A 21 -6.971 -8.145 5.022 1.00 0.00 C ATOM 0 H ALA A 21 -4.823 -7.943 6.429 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.328 -6.135 4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.998 -7.961 4.706 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.398 -8.540 4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.966 -8.869 5.837 1.00 0.00 H new ATOM 270 N PHE A 22 -8.052 -5.300 6.263 1.00 0.00 N ATOM 271 CA PHE A 22 -8.905 -4.638 7.243 1.00 0.00 C ATOM 272 C PHE A 22 -10.377 -4.779 6.865 1.00 0.00 C ATOM 273 O PHE A 22 -10.728 -4.791 5.686 1.00 0.00 O ATOM 274 CB PHE A 22 -8.535 -3.158 7.355 1.00 0.00 C ATOM 275 CG PHE A 22 -7.103 -2.926 7.743 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.095 -2.992 6.794 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.764 -2.641 9.056 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.776 -2.779 7.148 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.447 -2.427 9.415 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.452 -2.497 8.460 1.00 0.00 C ATOM 0 H PHE A 22 -8.191 -4.986 5.302 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.748 -5.118 8.209 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.728 -2.670 6.399 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.184 -2.684 8.091 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.343 -3.212 5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.538 -2.586 9.807 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.000 -2.833 6.399 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.196 -2.205 10.442 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.422 -2.331 8.739 1.00 0.00 H new ATOM 290 N SER A 23 -11.234 -4.885 7.876 1.00 0.00 N ATOM 291 CA SER A 23 -12.667 -5.029 7.652 1.00 0.00 C ATOM 292 C SER A 23 -13.214 -3.848 6.856 1.00 0.00 C ATOM 293 O SER A 23 -13.984 -4.025 5.912 1.00 0.00 O ATOM 294 CB SER A 23 -13.405 -5.145 8.987 1.00 0.00 C ATOM 295 OG SER A 23 -14.805 -5.024 8.808 1.00 0.00 O ATOM 0 H SER A 23 -10.960 -4.874 8.858 1.00 0.00 H new ATOM 0 HA SER A 23 -12.829 -5.940 7.075 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.176 -6.105 9.450 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.054 -4.370 9.669 1.00 0.00 H new ATOM 0 HG SER A 23 -15.254 -5.103 9.676 1.00 0.00 H new ATOM 301 N GLN A 24 -12.811 -2.643 7.246 1.00 0.00 N ATOM 302 CA GLN A 24 -13.261 -1.432 6.570 1.00 0.00 C ATOM 303 C GLN A 24 -12.102 -0.743 5.857 1.00 0.00 C ATOM 304 O GLN A 24 -10.982 -0.698 6.368 1.00 0.00 O ATOM 305 CB GLN A 24 -13.901 -0.470 7.573 1.00 0.00 C ATOM 306 CG GLN A 24 -15.231 -0.961 8.122 1.00 0.00 C ATOM 307 CD GLN A 24 -16.115 0.171 8.607 1.00 0.00 C ATOM 308 OE1 GLN A 24 -17.234 0.351 8.125 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.617 0.941 9.567 1.00 0.00 N ATOM 0 H GLN A 24 -12.174 -2.479 8.026 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.004 -1.718 5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.212 -0.311 8.402 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.050 0.497 7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.755 -1.520 7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.047 -1.652 8.945 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.685 0.756 9.937 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.167 1.718 9.934 1.00 0.00 H new ATOM 318 N THR A 25 -12.376 -0.208 4.671 1.00 0.00 N ATOM 319 CA THR A 25 -11.356 0.477 3.887 1.00 0.00 C ATOM 320 C THR A 25 -10.672 1.566 4.706 1.00 0.00 C ATOM 321 O THR A 25 -9.445 1.674 4.712 1.00 0.00 O ATOM 322 CB THR A 25 -11.954 1.106 2.615 1.00 0.00 C ATOM 323 OG1 THR A 25 -12.737 0.136 1.909 1.00 0.00 O ATOM 324 CG2 THR A 25 -10.856 1.637 1.706 1.00 0.00 C ATOM 0 H THR A 25 -13.296 -0.236 4.232 1.00 0.00 H new ATOM 0 HA THR A 25 -10.620 -0.274 3.600 1.00 0.00 H new ATOM 0 HB THR A 25 -12.591 1.938 2.914 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.258 -0.718 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.303 2.076 0.814 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.281 2.396 2.236 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.197 0.819 1.416 1.00 0.00 H new ATOM 332 N THR A 26 -11.473 2.371 5.397 1.00 0.00 N ATOM 333 CA THR A 26 -10.944 3.452 6.219 1.00 0.00 C ATOM 334 C THR A 26 -9.766 2.977 7.062 1.00 0.00 C ATOM 335 O THR A 26 -8.777 3.692 7.224 1.00 0.00 O ATOM 336 CB THR A 26 -12.026 4.031 7.150 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.667 2.974 7.872 1.00 0.00 O ATOM 338 CG2 THR A 26 -13.063 4.810 6.355 1.00 0.00 C ATOM 0 H THR A 26 -12.490 2.295 5.404 1.00 0.00 H new ATOM 0 HA THR A 26 -10.607 4.232 5.536 1.00 0.00 H new ATOM 0 HB THR A 26 -11.544 4.711 7.853 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.352 3.350 8.463 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.817 5.209 7.033 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.576 5.631 5.829 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.540 4.148 5.632 1.00 0.00 H new ATOM 346 N HIS A 27 -9.879 1.765 7.597 1.00 0.00 N ATOM 347 CA HIS A 27 -8.821 1.193 8.423 1.00 0.00 C ATOM 348 C HIS A 27 -7.531 1.037 7.624 1.00 0.00 C ATOM 349 O HIS A 27 -6.440 1.301 8.129 1.00 0.00 O ATOM 350 CB HIS A 27 -9.257 -0.162 8.980 1.00 0.00 C ATOM 351 CG HIS A 27 -10.259 -0.061 10.088 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.154 -1.066 10.389 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.503 0.935 10.972 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.907 -0.693 11.408 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.532 0.518 11.781 1.00 0.00 N ATOM 0 H HIS A 27 -10.691 1.161 7.474 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.633 1.875 9.252 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.681 -0.758 8.172 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.379 -0.696 9.343 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.985 1.881 11.030 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.695 -1.278 11.859 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.940 1.056 12.545 1.00 0.00 H new ATOM 363 N LEU A 28 -7.664 0.607 6.374 1.00 0.00 N ATOM 364 CA LEU A 28 -6.509 0.415 5.504 1.00 0.00 C ATOM 365 C LEU A 28 -5.908 1.756 5.094 1.00 0.00 C ATOM 366 O LEU A 28 -4.721 2.006 5.307 1.00 0.00 O ATOM 367 CB LEU A 28 -6.909 -0.379 4.260 1.00 0.00 C ATOM 368 CG LEU A 28 -5.907 -0.368 3.105 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.662 -1.161 3.471 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.544 -0.925 1.840 1.00 0.00 C ATOM 0 H LEU A 28 -8.560 0.385 5.940 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.756 -0.146 6.058 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.082 -1.414 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.859 0.011 3.894 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.613 0.664 2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.960 -1.142 2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.193 -0.718 4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.939 -2.193 3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.816 -0.909 1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.868 -1.951 2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.405 -0.315 1.567 1.00 0.00 H new ATOM 382 N ILE A 29 -6.734 2.614 4.506 1.00 0.00 N ATOM 383 CA ILE A 29 -6.285 3.930 4.069 1.00 0.00 C ATOM 384 C ILE A 29 -5.392 4.582 5.119 1.00 0.00 C ATOM 385 O ILE A 29 -4.305 5.069 4.807 1.00 0.00 O ATOM 386 CB ILE A 29 -7.475 4.862 3.774 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.241 4.372 2.543 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.991 6.290 3.569 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.559 5.082 2.330 1.00 0.00 C ATOM 0 H ILE A 29 -7.718 2.421 4.321 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.715 3.781 3.152 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.150 4.847 4.629 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.617 4.508 1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.426 3.302 2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.843 6.937 3.361 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.484 6.635 4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.298 6.322 2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.047 4.684 1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.201 4.925 3.197 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.380 6.149 2.199 1.00 0.00 H new ATOM 401 N GLN A 30 -5.856 4.586 6.364 1.00 0.00 N ATOM 402 CA GLN A 30 -5.099 5.177 7.461 1.00 0.00 C ATOM 403 C GLN A 30 -3.793 4.423 7.689 1.00 0.00 C ATOM 404 O GLN A 30 -2.741 5.030 7.895 1.00 0.00 O ATOM 405 CB GLN A 30 -5.932 5.176 8.743 1.00 0.00 C ATOM 406 CG GLN A 30 -7.033 6.225 8.754 1.00 0.00 C ATOM 407 CD GLN A 30 -7.996 6.047 9.911 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.385 4.927 10.244 1.00 0.00 O ATOM 409 NE2 GLN A 30 -8.388 7.154 10.531 1.00 0.00 N ATOM 0 H GLN A 30 -6.753 4.186 6.639 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.862 6.206 7.192 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.379 4.191 8.875 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.273 5.344 9.595 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.584 7.217 8.809 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.585 6.177 7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.041 8.062 10.222 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.036 7.096 11.316 1.00 0.00 H new ATOM 418 N HIS A 31 -3.866 3.096 7.650 1.00 0.00 N ATOM 419 CA HIS A 31 -2.689 2.259 7.852 1.00 0.00 C ATOM 420 C HIS A 31 -1.630 2.546 6.792 1.00 0.00 C ATOM 421 O HIS A 31 -0.439 2.609 7.094 1.00 0.00 O ATOM 422 CB HIS A 31 -3.077 0.780 7.815 1.00 0.00 C ATOM 423 CG HIS A 31 -1.921 -0.136 7.555 1.00 0.00 C ATOM 424 ND1 HIS A 31 -1.178 -0.715 8.562 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.382 -0.573 6.393 1.00 0.00 C ATOM 426 CE1 HIS A 31 -0.231 -1.467 8.031 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.333 -1.399 6.715 1.00 0.00 N ATOM 0 H HIS A 31 -4.728 2.578 7.480 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.270 2.493 8.831 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.538 0.510 8.765 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.830 0.630 7.042 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.335 -0.583 9.561 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.715 -0.319 5.397 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.502 -2.040 8.579 1.00 0.00 H new ATOM 435 N GLN A 32 -2.073 2.718 5.551 1.00 0.00 N ATOM 436 CA GLN A 32 -1.162 2.997 4.447 1.00 0.00 C ATOM 437 C GLN A 32 -0.189 4.113 4.813 1.00 0.00 C ATOM 438 O GLN A 32 0.926 4.171 4.295 1.00 0.00 O ATOM 439 CB GLN A 32 -1.949 3.380 3.193 1.00 0.00 C ATOM 440 CG GLN A 32 -2.641 2.203 2.525 1.00 0.00 C ATOM 441 CD GLN A 32 -2.810 2.396 1.031 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.956 3.521 0.551 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.791 1.297 0.286 1.00 0.00 N ATOM 0 H GLN A 32 -3.056 2.669 5.285 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.589 2.092 4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.697 4.128 3.458 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.272 3.846 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.064 1.296 2.707 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.620 2.055 2.981 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.667 0.385 0.726 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.900 1.365 -0.726 1.00 0.00 H new ATOM 452 N ARG A 33 -0.619 4.997 5.707 1.00 0.00 N ATOM 453 CA ARG A 33 0.213 6.112 6.140 1.00 0.00 C ATOM 454 C ARG A 33 1.569 5.618 6.636 1.00 0.00 C ATOM 455 O ARG A 33 2.598 6.251 6.396 1.00 0.00 O ATOM 456 CB ARG A 33 -0.490 6.901 7.247 1.00 0.00 C ATOM 457 CG ARG A 33 -1.815 7.507 6.815 1.00 0.00 C ATOM 458 CD ARG A 33 -1.621 8.868 6.166 1.00 0.00 C ATOM 459 NE ARG A 33 -2.838 9.674 6.210 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.852 10.993 6.047 1.00 0.00 C ATOM 461 NH1 ARG A 33 -1.721 11.650 5.831 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.000 11.656 6.100 1.00 0.00 N ATOM 0 H ARG A 33 -1.539 4.962 6.146 1.00 0.00 H new ATOM 0 HA ARG A 33 0.375 6.766 5.283 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.662 6.242 8.098 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.170 7.698 7.589 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.312 6.836 6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.470 7.606 7.680 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.816 9.400 6.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.312 8.734 5.129 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.725 9.199 6.375 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.837 11.143 5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.735 12.662 5.706 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.872 11.153 6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.011 12.668 5.975 1.00 0.00 H new ATOM 476 N VAL A 34 1.563 4.484 7.329 1.00 0.00 N ATOM 477 CA VAL A 34 2.792 3.904 7.858 1.00 0.00 C ATOM 478 C VAL A 34 3.763 3.557 6.736 1.00 0.00 C ATOM 479 O VAL A 34 4.930 3.249 6.983 1.00 0.00 O ATOM 480 CB VAL A 34 2.504 2.637 8.684 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.589 2.959 9.856 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.896 1.555 7.805 1.00 0.00 C ATOM 0 H VAL A 34 0.720 3.948 7.537 1.00 0.00 H new ATOM 0 HA VAL A 34 3.244 4.655 8.505 1.00 0.00 H new ATOM 0 HB VAL A 34 3.447 2.263 9.083 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.397 2.051 10.428 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.067 3.698 10.499 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.646 3.359 9.482 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.699 0.667 8.405 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.962 1.917 7.376 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.591 1.304 7.003 1.00 0.00 H new ATOM 492 N HIS A 35 3.274 3.608 5.501 1.00 0.00 N ATOM 493 CA HIS A 35 4.100 3.300 4.338 1.00 0.00 C ATOM 494 C HIS A 35 4.259 4.525 3.444 1.00 0.00 C ATOM 495 O HIS A 35 4.571 4.407 2.259 1.00 0.00 O ATOM 496 CB HIS A 35 3.486 2.148 3.541 1.00 0.00 C ATOM 497 CG HIS A 35 3.327 0.888 4.335 1.00 0.00 C ATOM 498 ND1 HIS A 35 2.220 0.182 4.663 1.00 0.00 N flip ATOM 499 CD2 HIS A 35 4.391 0.212 4.894 1.00 0.00 C flip ATOM 500 CE1 HIS A 35 2.631 -0.897 5.406 1.00 0.00 C flip ATOM 501 NE2 HIS A 35 3.945 -0.857 5.530 1.00 0.00 N flip ATOM 0 H HIS A 35 2.311 3.859 5.279 1.00 0.00 H new ATOM 0 HA HIS A 35 5.086 3.001 4.693 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.510 2.456 3.165 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.112 1.944 2.672 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.259 0.409 4.406 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.427 0.510 4.823 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.984 -1.656 5.822 1.00 0.00 H new