USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 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 -20:sc= -0.941 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.823 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.97 K(o=-5.3,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.22 K(o=-5.3,f=-9.7!) USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0486 (180deg=-0.596) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.253 F(o=-1.3,f=-0.25) USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= -0.0828 (180deg=-1.65) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc=-0.00539 F(o=-0.61,f=-0.0054) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.748 -9.211 -3.964 1.00 0.00 N ATOM 100 CA LYS A 11 -6.816 -8.108 -4.164 1.00 0.00 C ATOM 101 C LYS A 11 -6.168 -8.187 -5.543 1.00 0.00 C ATOM 102 O LYS A 11 -5.003 -8.560 -5.688 1.00 0.00 O ATOM 103 CB LYS A 11 -5.735 -8.122 -3.080 1.00 0.00 C ATOM 104 CG LYS A 11 -6.281 -7.936 -1.675 1.00 0.00 C ATOM 105 CD LYS A 11 -5.260 -8.334 -0.623 1.00 0.00 C ATOM 106 CE LYS A 11 -5.625 -7.780 0.746 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.110 -6.396 0.939 1.00 0.00 N ATOM 0 HA LYS A 11 -7.377 -7.176 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.195 -9.068 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.013 -7.332 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.567 -6.894 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.184 -8.535 -1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.194 -9.421 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.275 -7.969 -0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.709 -7.784 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.219 -8.430 1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.039 -6.191 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.170 -6.311 0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.761 -5.718 0.494 1.00 0.00 H new ATOM 121 N PRO A 12 -6.938 -7.827 -6.581 1.00 0.00 N ATOM 122 CA PRO A 12 -6.459 -7.847 -7.966 1.00 0.00 C ATOM 123 C PRO A 12 -5.419 -6.765 -8.236 1.00 0.00 C ATOM 124 O PRO A 12 -4.903 -6.649 -9.348 1.00 0.00 O ATOM 125 CB PRO A 12 -7.726 -7.587 -8.784 1.00 0.00 C ATOM 126 CG PRO A 12 -8.627 -6.844 -7.859 1.00 0.00 C ATOM 127 CD PRO A 12 -8.335 -7.373 -6.482 1.00 0.00 C ATOM 0 HA PRO A 12 -5.962 -8.786 -8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.507 -7.003 -9.678 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.181 -8.520 -9.116 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.442 -5.771 -7.912 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.673 -7.001 -8.123 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.454 -6.601 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.005 -8.190 -6.215 1.00 0.00 H new ATOM 135 N TYR A 13 -5.116 -5.974 -7.212 1.00 0.00 N ATOM 136 CA TYR A 13 -4.139 -4.900 -7.340 1.00 0.00 C ATOM 137 C TYR A 13 -2.785 -5.325 -6.781 1.00 0.00 C ATOM 138 O TYR A 13 -2.680 -5.748 -5.630 1.00 0.00 O ATOM 139 CB TYR A 13 -4.631 -3.646 -6.614 1.00 0.00 C ATOM 140 CG TYR A 13 -6.022 -3.217 -7.022 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.141 -3.925 -6.599 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.219 -2.104 -7.829 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.414 -3.537 -6.970 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.488 -1.708 -8.204 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.582 -2.428 -7.772 1.00 0.00 C ATOM 146 OH TYR A 13 -9.849 -2.037 -8.143 1.00 0.00 O ATOM 0 H TYR A 13 -5.533 -6.057 -6.285 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.020 -4.676 -8.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.617 -3.829 -5.540 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.936 -2.828 -6.807 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.013 -4.793 -5.970 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.365 -1.538 -8.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.273 -4.099 -6.634 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.623 -0.840 -8.832 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.793 -1.237 -8.707 1.00 0.00 H new ATOM 156 N GLY A 14 -1.748 -5.210 -7.607 1.00 0.00 N ATOM 157 CA GLY A 14 -0.414 -5.586 -7.179 1.00 0.00 C ATOM 158 C GLY A 14 0.558 -4.424 -7.224 1.00 0.00 C ATOM 159 O GLY A 14 0.633 -3.705 -8.221 1.00 0.00 O ATOM 0 H GLY A 14 -1.809 -4.863 -8.564 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.459 -5.979 -6.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.044 -6.390 -7.816 1.00 0.00 H new ATOM 163 N CYS A 15 1.304 -4.237 -6.140 1.00 0.00 N ATOM 164 CA CYS A 15 2.275 -3.152 -6.058 1.00 0.00 C ATOM 165 C CYS A 15 3.444 -3.395 -7.009 1.00 0.00 C ATOM 166 O CYS A 15 4.165 -4.383 -6.882 1.00 0.00 O ATOM 167 CB CYS A 15 2.791 -3.009 -4.624 1.00 0.00 C ATOM 168 SG CYS A 15 3.827 -1.536 -4.350 1.00 0.00 S ATOM 0 H CYS A 15 1.255 -4.823 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 15 1.776 -2.228 -6.352 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.939 -2.972 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.367 -3.898 -4.366 1.00 0.00 H new ATOM 0 HG CYS A 15 4.284 -1.109 -5.490 1.00 0.00 H new ATOM 173 N ASN A 16 3.624 -2.485 -7.960 1.00 0.00 N ATOM 174 CA ASN A 16 4.704 -2.600 -8.933 1.00 0.00 C ATOM 175 C ASN A 16 6.000 -2.015 -8.379 1.00 0.00 C ATOM 176 O ASN A 16 6.834 -1.509 -9.129 1.00 0.00 O ATOM 177 CB ASN A 16 4.325 -1.888 -10.234 1.00 0.00 C ATOM 178 CG ASN A 16 3.125 -2.521 -10.910 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.150 -3.699 -11.269 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.066 -1.740 -11.088 1.00 0.00 N ATOM 0 H ASN A 16 3.036 -1.660 -8.078 1.00 0.00 H new ATOM 0 HA ASN A 16 4.863 -3.659 -9.139 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.109 -0.841 -10.022 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.175 -1.907 -10.916 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.229 -2.110 -11.538 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.090 -0.770 -10.775 1.00 0.00 H new ATOM 187 N GLU A 17 6.160 -2.089 -7.061 1.00 0.00 N ATOM 188 CA GLU A 17 7.354 -1.566 -6.407 1.00 0.00 C ATOM 189 C GLU A 17 7.965 -2.610 -5.477 1.00 0.00 C ATOM 190 O GLU A 17 9.187 -2.724 -5.370 1.00 0.00 O ATOM 191 CB GLU A 17 7.017 -0.299 -5.619 1.00 0.00 C ATOM 192 CG GLU A 17 6.588 0.867 -6.495 1.00 0.00 C ATOM 193 CD GLU A 17 7.765 1.660 -7.028 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.879 1.100 -7.088 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.572 2.841 -7.385 1.00 0.00 O ATOM 0 H GLU A 17 5.479 -2.505 -6.426 1.00 0.00 H new ATOM 0 HA GLU A 17 8.083 -1.321 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.219 -0.523 -4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.888 -0.002 -5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.999 0.491 -7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.939 1.528 -5.921 1.00 0.00 H new ATOM 202 N CYS A 18 7.107 -3.369 -4.804 1.00 0.00 N ATOM 203 CA CYS A 18 7.561 -4.402 -3.881 1.00 0.00 C ATOM 204 C CYS A 18 6.817 -5.713 -4.124 1.00 0.00 C ATOM 205 O CYS A 18 7.419 -6.786 -4.145 1.00 0.00 O ATOM 206 CB CYS A 18 7.357 -3.949 -2.434 1.00 0.00 C ATOM 207 SG CYS A 18 5.611 -3.738 -1.959 1.00 0.00 S ATOM 0 H CYS A 18 6.093 -3.288 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 18 8.624 -4.569 -4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.818 -4.678 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.880 -3.005 -2.283 1.00 0.00 H new ATOM 0 HG CYS A 18 5.019 -2.961 -2.817 1.00 0.00 H new ATOM 212 N GLY A 19 5.503 -5.616 -4.307 1.00 0.00 N ATOM 213 CA GLY A 19 4.699 -6.800 -4.546 1.00 0.00 C ATOM 214 C GLY A 19 3.390 -6.775 -3.783 1.00 0.00 C ATOM 215 O GLY A 19 2.370 -7.266 -4.268 1.00 0.00 O ATOM 0 H GLY A 19 4.982 -4.739 -4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.493 -6.886 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.267 -7.685 -4.259 1.00 0.00 H new ATOM 219 N LYS A 20 3.416 -6.203 -2.584 1.00 0.00 N ATOM 220 CA LYS A 20 2.223 -6.116 -1.751 1.00 0.00 C ATOM 221 C LYS A 20 0.986 -5.837 -2.599 1.00 0.00 C ATOM 222 O LYS A 20 1.053 -5.117 -3.596 1.00 0.00 O ATOM 223 CB LYS A 20 2.391 -5.018 -0.698 1.00 0.00 C ATOM 224 CG LYS A 20 3.290 -5.418 0.459 1.00 0.00 C ATOM 225 CD LYS A 20 3.101 -4.499 1.655 1.00 0.00 C ATOM 226 CE LYS A 20 4.037 -4.869 2.795 1.00 0.00 C ATOM 227 NZ LYS A 20 3.535 -6.039 3.568 1.00 0.00 N ATOM 0 H LYS A 20 4.252 -5.792 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 20 2.089 -7.075 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.801 -4.128 -1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.410 -4.747 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.074 -6.446 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.331 -5.390 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.282 -3.467 1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.068 -4.555 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.025 -5.095 2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.152 -4.015 3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.201 -6.259 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.603 -5.814 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.450 -6.861 2.937 1.00 0.00 H new ATOM 241 N THR A 21 -0.143 -6.411 -2.197 1.00 0.00 N ATOM 242 CA THR A 21 -1.395 -6.224 -2.919 1.00 0.00 C ATOM 243 C THR A 21 -2.417 -5.481 -2.066 1.00 0.00 C ATOM 244 O THR A 21 -2.249 -5.348 -0.854 1.00 0.00 O ATOM 245 CB THR A 21 -1.996 -7.572 -3.361 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.112 -8.449 -2.235 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.133 -8.224 -4.431 1.00 0.00 C ATOM 0 H THR A 21 -0.216 -7.010 -1.375 1.00 0.00 H new ATOM 0 HA THR A 21 -1.163 -5.630 -3.803 1.00 0.00 H new ATOM 0 HB THR A 21 -2.985 -7.385 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.496 -9.303 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.577 -9.174 -4.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.070 -7.567 -5.298 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.133 -8.399 -4.035 1.00 0.00 H new ATOM 255 N PHE A 22 -3.476 -4.997 -2.707 1.00 0.00 N ATOM 256 CA PHE A 22 -4.526 -4.267 -2.006 1.00 0.00 C ATOM 257 C PHE A 22 -5.879 -4.483 -2.675 1.00 0.00 C ATOM 258 O PHE A 22 -5.985 -4.479 -3.902 1.00 0.00 O ATOM 259 CB PHE A 22 -4.197 -2.773 -1.966 1.00 0.00 C ATOM 260 CG PHE A 22 -2.854 -2.470 -1.365 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.696 -2.622 -2.112 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.749 -2.034 -0.054 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.459 -2.345 -1.561 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.515 -1.755 0.502 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.369 -1.910 -0.253 1.00 0.00 C ATOM 0 H PHE A 22 -3.630 -5.097 -3.710 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.580 -4.648 -0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.230 -2.375 -2.980 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.967 -2.255 -1.394 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.761 -2.961 -3.136 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.642 -1.911 0.540 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.436 -2.469 -2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.447 -1.416 1.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.596 -1.691 0.179 1.00 0.00 H new ATOM 275 N SER A 23 -6.912 -4.674 -1.860 1.00 0.00 N ATOM 276 CA SER A 23 -8.259 -4.897 -2.373 1.00 0.00 C ATOM 277 C SER A 23 -8.663 -3.788 -3.339 1.00 0.00 C ATOM 278 O SER A 23 -9.201 -4.053 -4.414 1.00 0.00 O ATOM 279 CB SER A 23 -9.260 -4.973 -1.219 1.00 0.00 C ATOM 280 OG SER A 23 -10.579 -5.170 -1.699 1.00 0.00 O ATOM 0 H SER A 23 -6.842 -4.679 -0.842 1.00 0.00 H new ATOM 0 HA SER A 23 -8.264 -5.844 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.987 -5.790 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.216 -4.054 -0.634 1.00 0.00 H new ATOM 0 HG SER A 23 -11.199 -5.217 -0.942 1.00 0.00 H new ATOM 286 N GLN A 24 -8.400 -2.545 -2.947 1.00 0.00 N ATOM 287 CA GLN A 24 -8.737 -1.395 -3.778 1.00 0.00 C ATOM 288 C GLN A 24 -7.497 -0.562 -4.084 1.00 0.00 C ATOM 289 O GLN A 24 -6.649 -0.350 -3.216 1.00 0.00 O ATOM 290 CB GLN A 24 -9.790 -0.529 -3.084 1.00 0.00 C ATOM 291 CG GLN A 24 -9.291 0.129 -1.808 1.00 0.00 C ATOM 292 CD GLN A 24 -10.375 0.910 -1.091 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.054 2.134 -0.687 1.00 0.00 O flip ATOM 294 NE2 GLN A 24 -11.488 0.420 -0.904 1.00 0.00 N flip ATOM 0 H GLN A 24 -7.955 -2.309 -2.060 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.144 -1.765 -4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.125 0.245 -3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.658 -1.145 -2.850 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.897 -0.636 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.465 0.798 -2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.691 -0.524 -1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.208 0.958 -0.421 1.00 0.00 H new ATOM 303 N LYS A 25 -7.396 -0.092 -5.322 1.00 0.00 N ATOM 304 CA LYS A 25 -6.260 0.719 -5.743 1.00 0.00 C ATOM 305 C LYS A 25 -6.110 1.949 -4.854 1.00 0.00 C ATOM 306 O LYS A 25 -5.004 2.296 -4.440 1.00 0.00 O ATOM 307 CB LYS A 25 -6.427 1.149 -7.203 1.00 0.00 C ATOM 308 CG LYS A 25 -5.450 2.228 -7.635 1.00 0.00 C ATOM 309 CD LYS A 25 -5.728 2.697 -9.053 1.00 0.00 C ATOM 310 CE LYS A 25 -5.187 1.716 -10.081 1.00 0.00 C ATOM 311 NZ LYS A 25 -6.194 0.679 -10.441 1.00 0.00 N ATOM 0 H LYS A 25 -8.088 -0.259 -6.052 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.359 0.113 -5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.301 0.278 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.444 1.511 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.516 3.074 -6.951 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.432 1.845 -7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.802 2.817 -9.193 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.275 3.676 -9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.887 2.258 -10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.293 1.233 -9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.777 -0.266 -10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.025 0.772 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.484 0.806 -11.432 1.00 0.00 H new ATOM 325 N SER A 26 -7.230 2.603 -4.562 1.00 0.00 N ATOM 326 CA SER A 26 -7.222 3.796 -3.723 1.00 0.00 C ATOM 327 C SER A 26 -6.180 3.674 -2.616 1.00 0.00 C ATOM 328 O SER A 26 -5.491 4.641 -2.288 1.00 0.00 O ATOM 329 CB SER A 26 -8.606 4.026 -3.114 1.00 0.00 C ATOM 330 OG SER A 26 -8.559 5.015 -2.100 1.00 0.00 O ATOM 0 H SER A 26 -8.154 2.327 -4.894 1.00 0.00 H new ATOM 0 HA SER A 26 -6.963 4.649 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.303 4.333 -3.894 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.984 3.092 -2.698 1.00 0.00 H new ATOM 0 HG SER A 26 -9.456 5.145 -1.728 1.00 0.00 H new ATOM 336 N ILE A 27 -6.071 2.480 -2.044 1.00 0.00 N ATOM 337 CA ILE A 27 -5.113 2.231 -0.974 1.00 0.00 C ATOM 338 C ILE A 27 -3.705 2.042 -1.529 1.00 0.00 C ATOM 339 O ILE A 27 -2.781 2.773 -1.171 1.00 0.00 O ATOM 340 CB ILE A 27 -5.498 0.987 -0.151 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.918 1.135 0.402 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.504 0.771 0.980 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.474 -0.144 0.988 1.00 0.00 C ATOM 0 H ILE A 27 -6.634 1.670 -2.303 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.131 3.107 -0.325 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.470 0.115 -0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.921 1.909 1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.577 1.476 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.790 -0.112 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.506 0.627 0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.502 1.643 1.634 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.483 0.035 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.503 -0.915 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.838 -0.475 1.809 1.00 0.00 H new ATOM 355 N LEU A 28 -3.549 1.058 -2.408 1.00 0.00 N ATOM 356 CA LEU A 28 -2.254 0.774 -3.016 1.00 0.00 C ATOM 357 C LEU A 28 -1.573 2.059 -3.475 1.00 0.00 C ATOM 358 O LEU A 28 -0.405 2.298 -3.169 1.00 0.00 O ATOM 359 CB LEU A 28 -2.423 -0.178 -4.202 1.00 0.00 C ATOM 360 CG LEU A 28 -1.260 -0.227 -5.194 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.052 -0.906 -4.568 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.677 -0.947 -6.469 1.00 0.00 C ATOM 0 H LEU A 28 -4.303 0.444 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.624 0.300 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.587 -1.184 -3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.325 0.105 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.984 0.796 -5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.765 -0.931 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.261 -0.350 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.315 -1.924 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.837 -0.973 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.980 -1.966 -6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.512 -0.419 -6.929 1.00 0.00 H new ATOM 374 N SER A 29 -2.313 2.886 -4.208 1.00 0.00 N ATOM 375 CA SER A 29 -1.780 4.147 -4.709 1.00 0.00 C ATOM 376 C SER A 29 -0.874 4.805 -3.673 1.00 0.00 C ATOM 377 O SER A 29 0.303 5.052 -3.930 1.00 0.00 O ATOM 378 CB SER A 29 -2.922 5.095 -5.080 1.00 0.00 C ATOM 379 OG SER A 29 -2.440 6.407 -5.315 1.00 0.00 O ATOM 0 H SER A 29 -3.283 2.705 -4.468 1.00 0.00 H new ATOM 0 HA SER A 29 -1.189 3.935 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.430 4.726 -5.971 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.659 5.113 -4.277 1.00 0.00 H new ATOM 0 HG SER A 29 -3.189 6.993 -5.552 1.00 0.00 H new ATOM 385 N ALA A 30 -1.433 5.085 -2.501 1.00 0.00 N ATOM 386 CA ALA A 30 -0.677 5.712 -1.424 1.00 0.00 C ATOM 387 C ALA A 30 0.544 4.877 -1.052 1.00 0.00 C ATOM 388 O ALA A 30 1.655 5.397 -0.942 1.00 0.00 O ATOM 389 CB ALA A 30 -1.565 5.923 -0.207 1.00 0.00 C ATOM 0 H ALA A 30 -2.407 4.888 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.328 6.682 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.986 6.392 0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.402 6.567 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.944 4.961 0.138 1.00 0.00 H new ATOM 395 N HIS A 31 0.330 3.579 -0.858 1.00 0.00 N ATOM 396 CA HIS A 31 1.413 2.672 -0.497 1.00 0.00 C ATOM 397 C HIS A 31 2.570 2.786 -1.486 1.00 0.00 C ATOM 398 O HIS A 31 3.721 2.526 -1.140 1.00 0.00 O ATOM 399 CB HIS A 31 0.905 1.230 -0.454 1.00 0.00 C ATOM 400 CG HIS A 31 2.001 0.209 -0.430 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.633 -0.190 0.729 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.576 -0.496 -1.432 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.550 -1.095 0.438 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.536 -1.299 -0.867 1.00 0.00 N ATOM 0 H HIS A 31 -0.583 3.133 -0.945 1.00 0.00 H new ATOM 0 HA HIS A 31 1.774 2.953 0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.279 1.100 0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.272 1.051 -1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.326 -0.438 -2.481 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.201 -1.585 1.147 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.140 -1.947 -1.373 1.00 0.00 H new ATOM 412 N GLN A 32 2.253 3.177 -2.716 1.00 0.00 N ATOM 413 CA GLN A 32 3.267 3.324 -3.755 1.00 0.00 C ATOM 414 C GLN A 32 4.004 4.651 -3.612 1.00 0.00 C ATOM 415 O GLN A 32 5.187 4.753 -3.934 1.00 0.00 O ATOM 416 CB GLN A 32 2.625 3.230 -5.140 1.00 0.00 C ATOM 417 CG GLN A 32 2.376 1.802 -5.599 1.00 0.00 C ATOM 418 CD GLN A 32 2.185 1.696 -7.099 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.982 1.324 -7.519 1.00 0.00 O flip ATOM 420 NE2 GLN A 32 3.110 1.947 -7.873 1.00 0.00 N flip ATOM 0 H GLN A 32 1.304 3.398 -3.018 1.00 0.00 H new ATOM 0 HA GLN A 32 3.988 2.515 -3.641 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.678 3.770 -5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.269 3.729 -5.864 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.216 1.176 -5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.492 1.412 -5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.019 2.230 -7.507 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.967 1.872 -8.880 1.00 0.00 H new ATOM 429 N ARG A 33 3.296 5.666 -3.127 1.00 0.00 N ATOM 430 CA ARG A 33 3.883 6.988 -2.943 1.00 0.00 C ATOM 431 C ARG A 33 5.263 6.886 -2.300 1.00 0.00 C ATOM 432 O ARG A 33 6.227 7.488 -2.773 1.00 0.00 O ATOM 433 CB ARG A 33 2.969 7.859 -2.078 1.00 0.00 C ATOM 434 CG ARG A 33 1.614 8.135 -2.710 1.00 0.00 C ATOM 435 CD ARG A 33 1.649 9.382 -3.580 1.00 0.00 C ATOM 436 NE ARG A 33 0.652 9.333 -4.646 1.00 0.00 N ATOM 437 CZ ARG A 33 0.754 10.017 -5.780 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.804 10.798 -5.995 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.195 9.921 -6.702 1.00 0.00 N ATOM 0 H ARG A 33 2.315 5.598 -2.854 1.00 0.00 H new ATOM 0 HA ARG A 33 3.992 7.449 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.819 7.369 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.467 8.808 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.311 7.278 -3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.864 8.256 -1.928 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.474 10.262 -2.960 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.642 9.492 -4.017 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.168 8.741 -4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.536 10.875 -5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.880 11.322 -6.867 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.004 9.321 -6.540 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.115 10.447 -7.572 1.00 0.00 H new ATOM 453 N THR A 34 5.351 6.118 -1.218 1.00 0.00 N ATOM 454 CA THR A 34 6.611 5.938 -0.510 1.00 0.00 C ATOM 455 C THR A 34 7.625 5.192 -1.371 1.00 0.00 C ATOM 456 O THR A 34 8.832 5.406 -1.253 1.00 0.00 O ATOM 457 CB THR A 34 6.410 5.167 0.809 1.00 0.00 C ATOM 458 OG1 THR A 34 7.640 5.113 1.538 1.00 0.00 O ATOM 459 CG2 THR A 34 5.912 3.755 0.539 1.00 0.00 C ATOM 0 H THR A 34 4.564 5.611 -0.814 1.00 0.00 H new ATOM 0 HA THR A 34 6.992 6.935 -0.286 1.00 0.00 H new ATOM 0 HB THR A 34 5.661 5.693 1.401 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.503 4.623 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.777 3.230 1.485 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.960 3.800 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.641 3.222 -0.071 1.00 0.00 H new ATOM 467 N HIS A 35 7.127 4.316 -2.238 1.00 0.00 N ATOM 468 CA HIS A 35 7.989 3.540 -3.121 1.00 0.00 C ATOM 469 C HIS A 35 8.637 4.435 -4.173 1.00 0.00 C ATOM 470 O HIS A 35 9.854 4.409 -4.363 1.00 0.00 O ATOM 471 CB HIS A 35 7.190 2.429 -3.802 1.00 0.00 C ATOM 472 CG HIS A 35 7.010 1.211 -2.949 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.067 0.495 -2.427 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.888 0.583 -2.527 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.602 -0.520 -1.721 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.282 -0.489 -1.766 1.00 0.00 N ATOM 0 H HIS A 35 6.131 4.126 -2.348 1.00 0.00 H new ATOM 0 HA HIS A 35 8.777 3.092 -2.516 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.210 2.816 -4.080 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.694 2.144 -4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.871 0.872 -2.748 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.199 -1.251 -1.196 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.657 -1.154 -1.309 1.00 0.00 H new