USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 -11:sc= 1.09 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.341 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 136:sc= 1.18 (180deg=-0.251) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.21! C(o=-0.9!,f=-5.5!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.301 K(o=-0.9,f=-3.3) 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 ASN : amide:sc= -0.064 X(o=-0.064,f=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 : amide:sc= -1.88 K(o=-1.9,f=-5.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.932 -8.414 -4.033 1.00 0.00 N ATOM 100 CA LYS A 11 -6.568 -7.963 -4.279 1.00 0.00 C ATOM 101 C LYS A 11 -6.264 -7.938 -5.773 1.00 0.00 C ATOM 102 O LYS A 11 -5.276 -8.507 -6.240 1.00 0.00 O ATOM 103 CB LYS A 11 -5.570 -8.873 -3.560 1.00 0.00 C ATOM 104 CG LYS A 11 -5.576 -8.710 -2.049 1.00 0.00 C ATOM 105 CD LYS A 11 -6.570 -9.652 -1.391 1.00 0.00 C ATOM 106 CE LYS A 11 -6.272 -9.830 0.090 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.348 -10.590 0.785 1.00 0.00 N ATOM 0 HA LYS A 11 -6.472 -6.949 -3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.795 -9.911 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.568 -8.667 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.577 -8.902 -1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.826 -7.680 -1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.580 -9.262 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.539 -10.621 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.323 -10.353 0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.158 -8.852 0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.108 -10.690 1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.249 -10.079 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.440 -11.533 0.356 1.00 0.00 H new ATOM 121 N PRO A 12 -7.130 -7.262 -6.543 1.00 0.00 N ATOM 122 CA PRO A 12 -6.973 -7.145 -7.996 1.00 0.00 C ATOM 123 C PRO A 12 -5.790 -6.264 -8.383 1.00 0.00 C ATOM 124 O PRO A 12 -5.377 -6.237 -9.542 1.00 0.00 O ATOM 125 CB PRO A 12 -8.288 -6.503 -8.444 1.00 0.00 C ATOM 126 CG PRO A 12 -8.774 -5.760 -7.247 1.00 0.00 C ATOM 127 CD PRO A 12 -8.328 -6.560 -6.054 1.00 0.00 C ATOM 0 HA PRO A 12 -6.773 -8.109 -8.463 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.134 -5.833 -9.290 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.009 -7.257 -8.762 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.359 -4.752 -7.218 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.859 -5.658 -7.265 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.099 -5.919 -5.203 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.098 -7.259 -5.728 1.00 0.00 H new ATOM 135 N TYR A 13 -5.250 -5.545 -7.405 1.00 0.00 N ATOM 136 CA TYR A 13 -4.116 -4.660 -7.644 1.00 0.00 C ATOM 137 C TYR A 13 -2.828 -5.266 -7.096 1.00 0.00 C ATOM 138 O TYR A 13 -2.828 -5.909 -6.047 1.00 0.00 O ATOM 139 CB TYR A 13 -4.364 -3.294 -7.002 1.00 0.00 C ATOM 140 CG TYR A 13 -5.667 -2.654 -7.424 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.849 -2.928 -6.748 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.715 -1.775 -8.499 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.042 -2.346 -7.131 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.904 -1.187 -8.888 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.064 -1.476 -8.201 1.00 0.00 C ATOM 146 OH TYR A 13 -9.250 -0.894 -8.585 1.00 0.00 O ATOM 0 H TYR A 13 -5.579 -5.558 -6.440 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.007 -4.533 -8.721 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.358 -3.405 -5.918 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.541 -2.627 -7.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.835 -3.608 -5.909 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.808 -1.547 -9.040 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.952 -2.571 -6.595 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.924 -0.505 -9.725 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.093 -0.307 -9.354 1.00 0.00 H new ATOM 156 N GLY A 14 -1.729 -5.055 -7.814 1.00 0.00 N ATOM 157 CA GLY A 14 -0.448 -5.585 -7.385 1.00 0.00 C ATOM 158 C GLY A 14 0.658 -4.552 -7.449 1.00 0.00 C ATOM 159 O GLY A 14 0.828 -3.875 -8.463 1.00 0.00 O ATOM 0 H GLY A 14 -1.703 -4.526 -8.686 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.536 -5.956 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.182 -6.436 -8.012 1.00 0.00 H new ATOM 163 N CYS A 15 1.413 -4.427 -6.362 1.00 0.00 N ATOM 164 CA CYS A 15 2.508 -3.467 -6.297 1.00 0.00 C ATOM 165 C CYS A 15 3.767 -4.032 -6.948 1.00 0.00 C ATOM 166 O CYS A 15 4.402 -4.939 -6.411 1.00 0.00 O ATOM 167 CB CYS A 15 2.798 -3.090 -4.843 1.00 0.00 C ATOM 168 SG CYS A 15 3.838 -1.606 -4.652 1.00 0.00 S ATOM 0 H CYS A 15 1.286 -4.979 -5.514 1.00 0.00 H new ATOM 0 HA CYS A 15 2.207 -2.574 -6.844 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.853 -2.927 -4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.289 -3.930 -4.352 1.00 0.00 H new ATOM 0 HG CYS A 15 4.332 -1.271 -5.807 1.00 0.00 H new ATOM 173 N ASN A 16 4.122 -3.490 -8.108 1.00 0.00 N ATOM 174 CA ASN A 16 5.304 -3.940 -8.833 1.00 0.00 C ATOM 175 C ASN A 16 6.552 -3.208 -8.348 1.00 0.00 C ATOM 176 O ASN A 16 7.445 -2.895 -9.134 1.00 0.00 O ATOM 177 CB ASN A 16 5.122 -3.719 -10.336 1.00 0.00 C ATOM 178 CG ASN A 16 5.906 -4.716 -11.167 1.00 0.00 C ATOM 179 OD1 ASN A 16 6.795 -4.341 -11.931 1.00 0.00 O ATOM 180 ND2 ASN A 16 5.578 -5.995 -11.020 1.00 0.00 N ATOM 0 H ASN A 16 3.607 -2.738 -8.566 1.00 0.00 H new ATOM 0 HA ASN A 16 5.432 -5.006 -8.642 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.064 -3.795 -10.586 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.439 -2.708 -10.593 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.070 -6.712 -11.552 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.834 -6.260 -10.375 1.00 0.00 H new ATOM 187 N GLU A 17 6.604 -2.938 -7.047 1.00 0.00 N ATOM 188 CA GLU A 17 7.742 -2.243 -6.457 1.00 0.00 C ATOM 189 C GLU A 17 8.333 -3.047 -5.302 1.00 0.00 C ATOM 190 O GLU A 17 9.550 -3.100 -5.126 1.00 0.00 O ATOM 191 CB GLU A 17 7.322 -0.856 -5.965 1.00 0.00 C ATOM 192 CG GLU A 17 6.787 0.044 -7.066 1.00 0.00 C ATOM 193 CD GLU A 17 5.665 -0.603 -7.855 1.00 0.00 C ATOM 194 OE1 GLU A 17 4.613 -0.904 -7.252 1.00 0.00 O ATOM 195 OE2 GLU A 17 5.838 -0.809 -9.074 1.00 0.00 O ATOM 0 H GLU A 17 5.872 -3.190 -6.383 1.00 0.00 H new ATOM 0 HA GLU A 17 8.505 -2.132 -7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.558 -0.969 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.178 -0.372 -5.495 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.428 0.975 -6.627 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.600 0.305 -7.744 1.00 0.00 H new ATOM 202 N CYS A 18 7.461 -3.672 -4.518 1.00 0.00 N ATOM 203 CA CYS A 18 7.894 -4.473 -3.379 1.00 0.00 C ATOM 204 C CYS A 18 7.344 -5.893 -3.473 1.00 0.00 C ATOM 205 O CYS A 18 8.023 -6.857 -3.123 1.00 0.00 O ATOM 206 CB CYS A 18 7.440 -3.823 -2.070 1.00 0.00 C ATOM 207 SG CYS A 18 5.636 -3.613 -1.932 1.00 0.00 S ATOM 0 H CYS A 18 6.450 -3.639 -4.651 1.00 0.00 H new ATOM 0 HA CYS A 18 8.983 -4.522 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.789 -4.430 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.917 -2.847 -1.976 1.00 0.00 H new ATOM 0 HG CYS A 18 5.203 -2.909 -2.935 1.00 0.00 H new ATOM 212 N GLY A 19 6.108 -6.013 -3.948 1.00 0.00 N ATOM 213 CA GLY A 19 5.487 -7.318 -4.079 1.00 0.00 C ATOM 214 C GLY A 19 4.278 -7.479 -3.179 1.00 0.00 C ATOM 215 O GLY A 19 3.924 -8.593 -2.794 1.00 0.00 O ATOM 0 H GLY A 19 5.526 -5.230 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.187 -7.472 -5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.218 -8.090 -3.841 1.00 0.00 H new ATOM 219 N LYS A 20 3.642 -6.362 -2.840 1.00 0.00 N ATOM 220 CA LYS A 20 2.466 -6.382 -1.979 1.00 0.00 C ATOM 221 C LYS A 20 1.185 -6.348 -2.806 1.00 0.00 C ATOM 222 O LYS A 20 1.227 -6.204 -4.029 1.00 0.00 O ATOM 223 CB LYS A 20 2.495 -5.195 -1.014 1.00 0.00 C ATOM 224 CG LYS A 20 3.462 -5.375 0.143 1.00 0.00 C ATOM 225 CD LYS A 20 3.737 -4.058 0.850 1.00 0.00 C ATOM 226 CE LYS A 20 4.874 -4.190 1.852 1.00 0.00 C ATOM 227 NZ LYS A 20 6.180 -4.432 1.179 1.00 0.00 N ATOM 0 H LYS A 20 3.922 -5.431 -3.149 1.00 0.00 H new ATOM 0 HA LYS A 20 2.482 -7.309 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.766 -4.295 -1.566 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.492 -5.036 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.051 -6.092 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.398 -5.793 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.986 -3.294 0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.835 -3.724 1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.937 -3.282 2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.661 -5.010 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.912 -3.837 1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.442 -5.433 1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.099 -4.195 0.170 1.00 0.00 H new ATOM 241 N THR A 21 0.047 -6.478 -2.132 1.00 0.00 N ATOM 242 CA THR A 21 -1.246 -6.461 -2.805 1.00 0.00 C ATOM 243 C THR A 21 -2.258 -5.623 -2.031 1.00 0.00 C ATOM 244 O THR A 21 -2.079 -5.358 -0.842 1.00 0.00 O ATOM 245 CB THR A 21 -1.805 -7.885 -2.983 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.790 -8.578 -1.729 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.992 -8.662 -4.007 1.00 0.00 C ATOM 0 H THR A 21 -0.006 -6.596 -1.120 1.00 0.00 H new ATOM 0 HA THR A 21 -1.085 -6.016 -3.787 1.00 0.00 H new ATOM 0 HB THR A 21 -2.831 -7.806 -3.342 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.149 -9.482 -1.850 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.406 -9.665 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.030 -8.148 -4.967 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.043 -8.731 -3.673 1.00 0.00 H new ATOM 255 N PHE A 22 -3.320 -5.209 -2.713 1.00 0.00 N ATOM 256 CA PHE A 22 -4.361 -4.400 -2.089 1.00 0.00 C ATOM 257 C PHE A 22 -5.710 -4.637 -2.761 1.00 0.00 C ATOM 258 O PHE A 22 -5.816 -4.623 -3.988 1.00 0.00 O ATOM 259 CB PHE A 22 -3.996 -2.916 -2.162 1.00 0.00 C ATOM 260 CG PHE A 22 -2.605 -2.617 -1.681 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.512 -2.822 -2.508 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.390 -2.129 -0.402 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.231 -2.548 -2.068 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.111 -1.853 0.044 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.031 -2.062 -0.791 1.00 0.00 C ATOM 0 H PHE A 22 -3.483 -5.420 -3.698 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.439 -4.697 -1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.097 -2.575 -3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.708 -2.345 -1.567 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.663 -3.200 -3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.232 -1.962 0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.612 -2.714 -2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.957 -1.475 1.044 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.969 -1.846 -0.446 1.00 0.00 H new ATOM 275 N SER A 23 -6.739 -4.856 -1.949 1.00 0.00 N ATOM 276 CA SER A 23 -8.081 -5.101 -2.464 1.00 0.00 C ATOM 277 C SER A 23 -8.576 -3.910 -3.279 1.00 0.00 C ATOM 278 O SER A 23 -9.222 -4.078 -4.313 1.00 0.00 O ATOM 279 CB SER A 23 -9.049 -5.382 -1.312 1.00 0.00 C ATOM 280 OG SER A 23 -8.993 -6.743 -0.921 1.00 0.00 O ATOM 0 H SER A 23 -6.669 -4.869 -0.931 1.00 0.00 H new ATOM 0 HA SER A 23 -8.039 -5.974 -3.116 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.803 -4.746 -0.462 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.065 -5.129 -1.616 1.00 0.00 H new ATOM 0 HG SER A 23 -9.619 -6.897 -0.183 1.00 0.00 H new ATOM 286 N GLN A 24 -8.268 -2.707 -2.804 1.00 0.00 N ATOM 287 CA GLN A 24 -8.682 -1.487 -3.488 1.00 0.00 C ATOM 288 C GLN A 24 -7.476 -0.613 -3.819 1.00 0.00 C ATOM 289 O GLN A 24 -6.483 -0.605 -3.092 1.00 0.00 O ATOM 290 CB GLN A 24 -9.672 -0.704 -2.625 1.00 0.00 C ATOM 291 CG GLN A 24 -9.138 -0.362 -1.243 1.00 0.00 C ATOM 292 CD GLN A 24 -10.073 0.539 -0.462 1.00 0.00 C ATOM 293 OE1 GLN A 24 -9.761 1.702 -0.204 1.00 0.00 O ATOM 294 NE2 GLN A 24 -11.228 0.007 -0.082 1.00 0.00 N ATOM 0 H GLN A 24 -7.734 -2.551 -1.949 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.170 -1.771 -4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.940 0.218 -3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.587 -1.286 -2.518 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.975 -1.283 -0.683 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.169 0.126 -1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.446 -0.961 -0.318 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.898 0.566 0.446 1.00 0.00 H new ATOM 303 N LYS A 25 -7.570 0.121 -4.922 1.00 0.00 N ATOM 304 CA LYS A 25 -6.488 1.000 -5.351 1.00 0.00 C ATOM 305 C LYS A 25 -6.322 2.169 -4.385 1.00 0.00 C ATOM 306 O LYS A 25 -5.202 2.542 -4.035 1.00 0.00 O ATOM 307 CB LYS A 25 -6.760 1.526 -6.762 1.00 0.00 C ATOM 308 CG LYS A 25 -5.821 2.643 -7.186 1.00 0.00 C ATOM 309 CD LYS A 25 -5.752 2.769 -8.699 1.00 0.00 C ATOM 310 CE LYS A 25 -6.871 3.647 -9.237 1.00 0.00 C ATOM 311 NZ LYS A 25 -6.618 4.069 -10.643 1.00 0.00 N ATOM 0 H LYS A 25 -8.385 0.125 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.564 0.422 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.675 0.702 -7.471 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.787 1.887 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.159 3.586 -6.756 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.824 2.451 -6.790 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.788 3.189 -8.987 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.816 1.779 -9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.815 3.105 -9.185 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.975 4.530 -8.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.403 4.666 -10.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.730 4.608 -10.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.544 3.228 -11.250 1.00 0.00 H new ATOM 325 N SER A 26 -7.442 2.741 -3.956 1.00 0.00 N ATOM 326 CA SER A 26 -7.420 3.869 -3.032 1.00 0.00 C ATOM 327 C SER A 26 -6.320 3.695 -1.989 1.00 0.00 C ATOM 328 O SER A 26 -5.647 4.656 -1.615 1.00 0.00 O ATOM 329 CB SER A 26 -8.776 4.015 -2.340 1.00 0.00 C ATOM 330 OG SER A 26 -8.762 5.087 -1.413 1.00 0.00 O ATOM 0 H SER A 26 -8.377 2.442 -4.234 1.00 0.00 H new ATOM 0 HA SER A 26 -7.214 4.773 -3.605 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.552 4.185 -3.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.027 3.088 -1.825 1.00 0.00 H new ATOM 0 HG SER A 26 -9.640 5.161 -0.985 1.00 0.00 H new ATOM 336 N ILE A 27 -6.144 2.462 -1.525 1.00 0.00 N ATOM 337 CA ILE A 27 -5.126 2.161 -0.526 1.00 0.00 C ATOM 338 C ILE A 27 -3.755 1.992 -1.172 1.00 0.00 C ATOM 339 O ILE A 27 -2.763 2.556 -0.708 1.00 0.00 O ATOM 340 CB ILE A 27 -5.471 0.884 0.262 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.861 1.006 0.890 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.421 0.623 1.332 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.381 -0.294 1.463 1.00 0.00 C ATOM 0 H ILE A 27 -6.693 1.656 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.099 3.006 0.162 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.478 0.039 -0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.829 1.755 1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.561 1.367 0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.678 -0.283 1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.446 0.498 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.386 1.467 2.021 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.370 -0.133 1.891 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.445 -1.041 0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.702 -0.647 2.240 1.00 0.00 H new ATOM 355 N LEU A 28 -3.706 1.213 -2.247 1.00 0.00 N ATOM 356 CA LEU A 28 -2.457 0.970 -2.960 1.00 0.00 C ATOM 357 C LEU A 28 -1.785 2.284 -3.346 1.00 0.00 C ATOM 358 O LEU A 28 -0.624 2.519 -3.014 1.00 0.00 O ATOM 359 CB LEU A 28 -2.716 0.130 -4.212 1.00 0.00 C ATOM 360 CG LEU A 28 -1.543 -0.008 -5.183 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.421 -0.819 -4.553 1.00 0.00 C ATOM 362 CD2 LEU A 28 -2.001 -0.648 -6.485 1.00 0.00 C ATOM 0 H LEU A 28 -4.517 0.739 -2.644 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.789 0.423 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.021 -0.868 -3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.558 0.566 -4.750 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.162 0.988 -5.406 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.405 -0.907 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.074 -0.319 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.789 -1.813 -4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.153 -0.738 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.409 -1.638 -6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.770 -0.027 -6.945 1.00 0.00 H new ATOM 374 N SER A 29 -2.526 3.137 -4.046 1.00 0.00 N ATOM 375 CA SER A 29 -2.001 4.428 -4.478 1.00 0.00 C ATOM 376 C SER A 29 -1.092 5.030 -3.411 1.00 0.00 C ATOM 377 O SER A 29 0.088 5.278 -3.654 1.00 0.00 O ATOM 378 CB SER A 29 -3.149 5.390 -4.789 1.00 0.00 C ATOM 379 OG SER A 29 -2.719 6.442 -5.636 1.00 0.00 O ATOM 0 H SER A 29 -3.490 2.958 -4.326 1.00 0.00 H new ATOM 0 HA SER A 29 -1.414 4.270 -5.382 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.964 4.846 -5.265 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.542 5.804 -3.860 1.00 0.00 H new ATOM 0 HG SER A 29 -3.472 7.042 -5.821 1.00 0.00 H new ATOM 385 N ALA A 30 -1.652 5.262 -2.228 1.00 0.00 N ATOM 386 CA ALA A 30 -0.893 5.833 -1.123 1.00 0.00 C ATOM 387 C ALA A 30 0.364 5.017 -0.841 1.00 0.00 C ATOM 388 O ALA A 30 1.436 5.574 -0.598 1.00 0.00 O ATOM 389 CB ALA A 30 -1.760 5.917 0.125 1.00 0.00 C ATOM 0 H ALA A 30 -2.629 5.063 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.586 6.839 -1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.180 6.345 0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.626 6.548 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.096 4.918 0.403 1.00 0.00 H new ATOM 395 N HIS A 31 0.227 3.696 -0.875 1.00 0.00 N ATOM 396 CA HIS A 31 1.353 2.803 -0.624 1.00 0.00 C ATOM 397 C HIS A 31 2.438 2.985 -1.682 1.00 0.00 C ATOM 398 O HIS A 31 3.626 2.841 -1.396 1.00 0.00 O ATOM 399 CB HIS A 31 0.884 1.348 -0.603 1.00 0.00 C ATOM 400 CG HIS A 31 2.005 0.356 -0.650 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.740 -0.001 0.460 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.514 -0.356 -1.682 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.654 -0.890 0.113 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.538 -1.122 -1.182 1.00 0.00 N ATOM 0 H HIS A 31 -0.653 3.220 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 31 1.773 3.055 0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.297 1.177 0.299 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.222 1.176 -1.452 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.178 -0.327 -2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.373 -1.349 0.775 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.115 -1.766 -1.723 1.00 0.00 H new ATOM 412 N GLN A 32 2.019 3.302 -2.903 1.00 0.00 N ATOM 413 CA GLN A 32 2.955 3.502 -4.003 1.00 0.00 C ATOM 414 C GLN A 32 3.622 4.871 -3.908 1.00 0.00 C ATOM 415 O GLN A 32 4.777 5.037 -4.300 1.00 0.00 O ATOM 416 CB GLN A 32 2.234 3.364 -5.345 1.00 0.00 C ATOM 417 CG GLN A 32 1.977 1.922 -5.752 1.00 0.00 C ATOM 418 CD GLN A 32 1.506 1.796 -7.187 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.216 1.266 -8.042 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.301 2.285 -7.460 1.00 0.00 N ATOM 0 H GLN A 32 1.038 3.426 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 32 3.728 2.736 -3.934 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.283 3.893 -5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.828 3.851 -6.119 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.891 1.343 -5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.228 1.489 -5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.254 2.716 -6.721 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.069 2.229 -8.409 1.00 0.00 H new ATOM 429 N ARG A 33 2.886 5.847 -3.387 1.00 0.00 N ATOM 430 CA ARG A 33 3.406 7.201 -3.243 1.00 0.00 C ATOM 431 C ARG A 33 4.786 7.188 -2.592 1.00 0.00 C ATOM 432 O ARG A 33 5.674 7.949 -2.977 1.00 0.00 O ATOM 433 CB ARG A 33 2.446 8.053 -2.410 1.00 0.00 C ATOM 434 CG ARG A 33 1.149 8.388 -3.129 1.00 0.00 C ATOM 435 CD ARG A 33 0.171 9.102 -2.209 1.00 0.00 C ATOM 436 NE ARG A 33 -1.205 8.999 -2.688 1.00 0.00 N ATOM 437 CZ ARG A 33 -2.268 9.159 -1.908 1.00 0.00 C ATOM 438 NH1 ARG A 33 -2.114 9.428 -0.619 1.00 0.00 N ATOM 439 NH2 ARG A 33 -3.488 9.050 -2.417 1.00 0.00 N ATOM 0 H ARG A 33 1.928 5.725 -3.058 1.00 0.00 H new ATOM 0 HA ARG A 33 3.497 7.635 -4.239 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.213 7.524 -1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.946 8.980 -2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.363 9.017 -3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.694 7.472 -3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.239 8.677 -1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.449 10.153 -2.129 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.358 8.793 -3.675 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.177 9.513 -0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.932 9.550 -0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.610 8.843 -3.408 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.304 9.173 -1.817 1.00 0.00 H new ATOM 453 N THR A 34 4.959 6.317 -1.602 1.00 0.00 N ATOM 454 CA THR A 34 6.229 6.205 -0.896 1.00 0.00 C ATOM 455 C THR A 34 7.276 5.506 -1.755 1.00 0.00 C ATOM 456 O THR A 34 8.478 5.676 -1.549 1.00 0.00 O ATOM 457 CB THR A 34 6.070 5.434 0.428 1.00 0.00 C ATOM 458 OG1 THR A 34 7.325 5.376 1.115 1.00 0.00 O ATOM 459 CG2 THR A 34 5.559 4.024 0.175 1.00 0.00 C ATOM 0 H THR A 34 4.235 5.679 -1.271 1.00 0.00 H new ATOM 0 HA THR A 34 6.560 7.221 -0.679 1.00 0.00 H new ATOM 0 HB THR A 34 5.343 5.962 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.215 4.886 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.455 3.499 1.125 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.590 4.072 -0.322 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.266 3.489 -0.460 1.00 0.00 H new ATOM 467 N HIS A 35 6.813 4.719 -2.721 1.00 0.00 N ATOM 468 CA HIS A 35 7.710 3.995 -3.614 1.00 0.00 C ATOM 469 C HIS A 35 8.313 4.932 -4.656 1.00 0.00 C ATOM 470 O HIS A 35 9.498 4.839 -4.979 1.00 0.00 O ATOM 471 CB HIS A 35 6.964 2.855 -4.307 1.00 0.00 C ATOM 472 CG HIS A 35 6.880 1.606 -3.485 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.991 0.934 -3.022 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.808 0.908 -3.041 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.607 -0.125 -2.331 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.287 -0.162 -2.327 1.00 0.00 N ATOM 0 H HIS A 35 5.821 4.567 -2.905 1.00 0.00 H new ATOM 0 HA HIS A 35 8.519 3.578 -3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.955 3.188 -4.551 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.461 2.627 -5.250 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.770 1.148 -3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.261 -0.838 -1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.716 -0.871 -1.868 1.00 0.00 H new