USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 159 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 11 LYS NZ :NH3+ -120:sc= 1.9 (180deg=0.421) USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -144:sc= -2.16 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.3 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.28! C(o=-7.6!,f=-11!) USER MOD Set 2.4: A 32 GLN : amide:sc= -2.45 X(o=-7.6,f=-8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc=-0.00134 (180deg=-0.122) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.269 USER MOD Single : A 25 ASN : amide:sc= -0.875 X(o=-0.87,f=-0.83) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.547 -10.135 -2.397 1.00 0.00 N ATOM 100 CA LYS A 11 -3.433 -8.978 -2.439 1.00 0.00 C ATOM 101 C LYS A 11 -3.695 -8.545 -3.878 1.00 0.00 C ATOM 102 O LYS A 11 -2.908 -8.815 -4.786 1.00 0.00 O ATOM 103 CB LYS A 11 -2.826 -7.816 -1.649 1.00 0.00 C ATOM 104 CG LYS A 11 -3.231 -7.800 -0.185 1.00 0.00 C ATOM 105 CD LYS A 11 -2.145 -7.194 0.688 1.00 0.00 C ATOM 106 CE LYS A 11 -2.576 -7.122 2.145 1.00 0.00 C ATOM 107 NZ LYS A 11 -3.249 -5.832 2.460 1.00 0.00 N ATOM 0 HA LYS A 11 -4.382 -9.262 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.739 -7.870 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.128 -6.876 -2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.153 -7.231 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.440 -8.817 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.236 -7.790 0.605 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.904 -6.193 0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.252 -7.948 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.704 -7.244 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.717 -5.335 3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.284 -5.241 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.217 -6.017 2.793 1.00 0.00 H new ATOM 121 N PRO A 12 -4.826 -7.856 -4.094 1.00 0.00 N ATOM 122 CA PRO A 12 -5.216 -7.370 -5.420 1.00 0.00 C ATOM 123 C PRO A 12 -4.318 -6.239 -5.910 1.00 0.00 C ATOM 124 O PRO A 12 -4.370 -5.853 -7.078 1.00 0.00 O ATOM 125 CB PRO A 12 -6.644 -6.864 -5.206 1.00 0.00 C ATOM 126 CG PRO A 12 -6.712 -6.521 -3.758 1.00 0.00 C ATOM 127 CD PRO A 12 -5.810 -7.499 -3.058 1.00 0.00 C ATOM 0 HA PRO A 12 -5.134 -8.147 -6.180 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.853 -5.994 -5.829 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.377 -7.627 -5.467 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.386 -5.496 -3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.734 -6.598 -3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.332 -7.052 -2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.359 -8.373 -2.707 1.00 0.00 H new ATOM 135 N PHE A 13 -3.495 -5.711 -5.010 1.00 0.00 N ATOM 136 CA PHE A 13 -2.585 -4.623 -5.351 1.00 0.00 C ATOM 137 C PHE A 13 -1.413 -4.568 -4.376 1.00 0.00 C ATOM 138 O PHE A 13 -1.578 -4.215 -3.208 1.00 0.00 O ATOM 139 CB PHE A 13 -3.330 -3.287 -5.347 1.00 0.00 C ATOM 140 CG PHE A 13 -4.374 -3.179 -6.421 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.614 -3.777 -6.263 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.116 -2.479 -7.589 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.576 -3.680 -7.250 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.075 -2.378 -8.579 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.307 -2.979 -8.409 1.00 0.00 C ATOM 0 H PHE A 13 -3.439 -6.019 -4.039 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.194 -4.810 -6.351 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.804 -3.148 -4.375 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.610 -2.478 -5.469 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.831 -4.325 -5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.154 -2.007 -7.727 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.538 -4.152 -7.115 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.861 -1.830 -9.485 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.058 -2.901 -9.181 1.00 0.00 H new ATOM 155 N LYS A 14 -0.228 -4.922 -4.863 1.00 0.00 N ATOM 156 CA LYS A 14 0.973 -4.913 -4.037 1.00 0.00 C ATOM 157 C LYS A 14 2.132 -4.246 -4.770 1.00 0.00 C ATOM 158 O LYS A 14 2.253 -4.354 -5.991 1.00 0.00 O ATOM 159 CB LYS A 14 1.358 -6.341 -3.645 1.00 0.00 C ATOM 160 CG LYS A 14 1.329 -7.319 -4.807 1.00 0.00 C ATOM 161 CD LYS A 14 2.676 -7.394 -5.506 1.00 0.00 C ATOM 162 CE LYS A 14 2.789 -8.643 -6.367 1.00 0.00 C ATOM 163 NZ LYS A 14 4.071 -8.680 -7.125 1.00 0.00 N ATOM 0 H LYS A 14 -0.074 -5.219 -5.827 1.00 0.00 H new ATOM 0 HA LYS A 14 0.759 -4.340 -3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.359 -6.333 -3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.678 -6.692 -2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.051 -8.308 -4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.564 -7.015 -5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.814 -6.509 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.473 -7.390 -4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.715 -9.528 -5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.953 -8.680 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.110 -9.546 -7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.130 -7.849 -7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.869 -8.671 -6.458 1.00 0.00 H new ATOM 177 N CYS A 15 2.984 -3.557 -4.018 1.00 0.00 N ATOM 178 CA CYS A 15 4.135 -2.873 -4.595 1.00 0.00 C ATOM 179 C CYS A 15 4.939 -3.818 -5.484 1.00 0.00 C ATOM 180 O CYS A 15 5.064 -5.006 -5.191 1.00 0.00 O ATOM 181 CB CYS A 15 5.029 -2.312 -3.488 1.00 0.00 C ATOM 182 SG CYS A 15 6.391 -1.263 -4.092 1.00 0.00 S ATOM 0 H CYS A 15 2.899 -3.458 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 15 3.768 -2.050 -5.208 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.415 -1.731 -2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.448 -3.142 -2.919 1.00 0.00 H new ATOM 0 HG CYS A 15 7.440 -1.442 -3.346 1.00 0.00 H new ATOM 187 N GLU A 16 5.483 -3.279 -6.571 1.00 0.00 N ATOM 188 CA GLU A 16 6.275 -4.074 -7.502 1.00 0.00 C ATOM 189 C GLU A 16 7.749 -4.070 -7.105 1.00 0.00 C ATOM 190 O GLU A 16 8.511 -4.949 -7.503 1.00 0.00 O ATOM 191 CB GLU A 16 6.119 -3.537 -8.926 1.00 0.00 C ATOM 192 CG GLU A 16 7.179 -2.520 -9.313 1.00 0.00 C ATOM 193 CD GLU A 16 6.880 -1.839 -10.635 1.00 0.00 C ATOM 194 OE1 GLU A 16 5.690 -1.765 -11.008 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.834 -1.382 -11.297 1.00 0.00 O ATOM 0 H GLU A 16 5.390 -2.296 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 16 5.909 -5.100 -7.465 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.156 -4.372 -9.626 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.135 -3.080 -9.027 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.257 -1.766 -8.530 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.148 -3.016 -9.375 1.00 0.00 H new ATOM 202 N GLU A 17 8.140 -3.073 -6.317 1.00 0.00 N ATOM 203 CA GLU A 17 9.522 -2.954 -5.867 1.00 0.00 C ATOM 204 C GLU A 17 9.854 -4.030 -4.837 1.00 0.00 C ATOM 205 O GLU A 17 10.805 -4.794 -5.004 1.00 0.00 O ATOM 206 CB GLU A 17 9.770 -1.568 -5.269 1.00 0.00 C ATOM 207 CG GLU A 17 9.977 -0.483 -6.314 1.00 0.00 C ATOM 208 CD GLU A 17 9.170 -0.726 -7.574 1.00 0.00 C ATOM 209 OE1 GLU A 17 9.490 -1.684 -8.308 1.00 0.00 O ATOM 210 OE2 GLU A 17 8.219 0.043 -7.827 1.00 0.00 O ATOM 0 H GLU A 17 7.520 -2.337 -5.978 1.00 0.00 H new ATOM 0 HA GLU A 17 10.171 -3.090 -6.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.923 -1.297 -4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.647 -1.611 -4.624 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.700 0.482 -5.890 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.035 -0.427 -6.570 1.00 0.00 H new ATOM 217 N CYS A 18 9.062 -4.084 -3.771 1.00 0.00 N ATOM 218 CA CYS A 18 9.270 -5.065 -2.712 1.00 0.00 C ATOM 219 C CYS A 18 8.151 -6.102 -2.704 1.00 0.00 C ATOM 220 O CYS A 18 8.405 -7.305 -2.726 1.00 0.00 O ATOM 221 CB CYS A 18 9.345 -4.369 -1.351 1.00 0.00 C ATOM 222 SG CYS A 18 7.987 -3.195 -1.040 1.00 0.00 S ATOM 0 H CYS A 18 8.270 -3.460 -3.618 1.00 0.00 H new ATOM 0 HA CYS A 18 10.214 -5.576 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.343 -5.126 -0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.294 -3.838 -1.278 1.00 0.00 H new ATOM 0 HG CYS A 18 8.137 -2.659 0.135 1.00 0.00 H new ATOM 227 N GLY A 19 6.910 -5.625 -2.672 1.00 0.00 N ATOM 228 CA GLY A 19 5.770 -6.524 -2.662 1.00 0.00 C ATOM 229 C GLY A 19 4.723 -6.120 -1.643 1.00 0.00 C ATOM 230 O GLY A 19 3.715 -6.807 -1.471 1.00 0.00 O ATOM 0 H GLY A 19 6.674 -4.633 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.319 -6.545 -3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.111 -7.536 -2.446 1.00 0.00 H new ATOM 234 N LYS A 20 4.960 -5.003 -0.964 1.00 0.00 N ATOM 235 CA LYS A 20 4.030 -4.508 0.044 1.00 0.00 C ATOM 236 C LYS A 20 2.586 -4.767 -0.374 1.00 0.00 C ATOM 237 O LYS A 20 2.235 -4.633 -1.546 1.00 0.00 O ATOM 238 CB LYS A 20 4.245 -3.010 0.273 1.00 0.00 C ATOM 239 CG LYS A 20 3.557 -2.481 1.520 1.00 0.00 C ATOM 240 CD LYS A 20 4.296 -1.288 2.101 1.00 0.00 C ATOM 241 CE LYS A 20 3.616 -0.769 3.359 1.00 0.00 C ATOM 242 NZ LYS A 20 3.677 -1.758 4.471 1.00 0.00 N ATOM 0 H LYS A 20 5.789 -4.423 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 20 4.222 -5.043 0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.314 -2.812 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.878 -2.462 -0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.534 -2.194 1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.497 -3.272 2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.323 -1.572 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.345 -0.492 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.093 0.160 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.575 -0.534 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.374 -1.304 5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.047 -2.558 4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.652 -2.103 4.575 1.00 0.00 H new ATOM 256 N GLY A 21 1.752 -5.137 0.592 1.00 0.00 N ATOM 257 CA GLY A 21 0.355 -5.407 0.304 1.00 0.00 C ATOM 258 C GLY A 21 -0.519 -4.180 0.468 1.00 0.00 C ATOM 259 O GLY A 21 -0.249 -3.325 1.313 1.00 0.00 O ATOM 0 H GLY A 21 2.018 -5.255 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.263 -5.781 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.003 -6.195 0.966 1.00 0.00 H new ATOM 263 N PHE A 22 -1.568 -4.090 -0.342 1.00 0.00 N ATOM 264 CA PHE A 22 -2.483 -2.956 -0.285 1.00 0.00 C ATOM 265 C PHE A 22 -3.897 -3.378 -0.673 1.00 0.00 C ATOM 266 O PHE A 22 -4.100 -4.439 -1.265 1.00 0.00 O ATOM 267 CB PHE A 22 -2.001 -1.837 -1.210 1.00 0.00 C ATOM 268 CG PHE A 22 -0.577 -1.427 -0.963 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.251 -0.629 0.122 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.434 -1.838 -1.816 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.059 -0.250 0.352 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.745 -1.463 -1.590 1.00 0.00 C ATOM 273 CZ PHE A 22 2.057 -0.667 -0.505 1.00 0.00 C ATOM 0 H PHE A 22 -1.806 -4.789 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.501 -2.587 0.741 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.103 -2.163 -2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.648 -0.969 -1.084 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.028 -0.299 0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.195 -2.458 -2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.301 0.372 1.201 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.525 -1.792 -2.261 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.081 -0.371 -0.328 1.00 0.00 H new ATOM 283 N TYR A 23 -4.872 -2.541 -0.336 1.00 0.00 N ATOM 284 CA TYR A 23 -6.267 -2.827 -0.646 1.00 0.00 C ATOM 285 C TYR A 23 -6.809 -1.844 -1.679 1.00 0.00 C ATOM 286 O TYR A 23 -8.017 -1.764 -1.905 1.00 0.00 O ATOM 287 CB TYR A 23 -7.116 -2.769 0.625 1.00 0.00 C ATOM 288 CG TYR A 23 -6.777 -3.845 1.630 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.523 -5.149 1.222 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.710 -3.560 2.988 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.213 -6.137 2.137 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.399 -4.540 3.910 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.152 -5.827 3.480 1.00 0.00 C ATOM 294 OH TYR A 23 -5.843 -6.807 4.395 1.00 0.00 O ATOM 0 H TYR A 23 -4.721 -1.658 0.152 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.321 -3.832 -1.065 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.988 -1.793 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.168 -2.856 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.569 -5.395 0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.905 -2.554 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.020 -7.146 1.803 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.349 -4.300 4.962 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.840 -6.423 5.297 1.00 0.00 H new ATOM 304 N THR A 24 -5.906 -1.096 -2.305 1.00 0.00 N ATOM 305 CA THR A 24 -6.290 -0.117 -3.314 1.00 0.00 C ATOM 306 C THR A 24 -5.069 0.427 -4.046 1.00 0.00 C ATOM 307 O THR A 24 -3.945 0.327 -3.557 1.00 0.00 O ATOM 308 CB THR A 24 -7.067 1.058 -2.690 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.820 2.257 -3.432 1.00 0.00 O ATOM 310 CG2 THR A 24 -6.663 1.262 -1.237 1.00 0.00 C ATOM 0 H THR A 24 -4.902 -1.150 -2.131 1.00 0.00 H new ATOM 0 HA THR A 24 -6.936 -0.633 -4.025 1.00 0.00 H new ATOM 0 HB THR A 24 -8.131 0.822 -2.725 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.319 2.999 -3.030 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.224 2.097 -0.817 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.879 0.357 -0.669 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.596 1.478 -1.183 1.00 0.00 H new ATOM 318 N ASN A 25 -5.298 1.005 -5.221 1.00 0.00 N ATOM 319 CA ASN A 25 -4.215 1.566 -6.020 1.00 0.00 C ATOM 320 C ASN A 25 -3.560 2.741 -5.301 1.00 0.00 C ATOM 321 O ASN A 25 -2.335 2.861 -5.273 1.00 0.00 O ATOM 322 CB ASN A 25 -4.741 2.018 -7.384 1.00 0.00 C ATOM 323 CG ASN A 25 -5.199 3.464 -7.377 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.334 3.766 -7.009 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.314 4.366 -7.786 1.00 0.00 N ATOM 0 H ASN A 25 -6.223 1.097 -5.640 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.465 0.789 -6.166 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.959 1.891 -8.132 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.572 1.378 -7.680 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.564 5.355 -7.804 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.384 4.070 -8.082 1.00 0.00 H new ATOM 332 N SER A 26 -4.385 3.606 -4.719 1.00 0.00 N ATOM 333 CA SER A 26 -3.887 4.774 -4.001 1.00 0.00 C ATOM 334 C SER A 26 -2.900 4.362 -2.913 1.00 0.00 C ATOM 335 O SER A 26 -1.856 4.990 -2.738 1.00 0.00 O ATOM 336 CB SER A 26 -5.049 5.553 -3.383 1.00 0.00 C ATOM 337 OG SER A 26 -5.748 6.294 -4.369 1.00 0.00 O ATOM 0 H SER A 26 -5.401 3.520 -4.731 1.00 0.00 H new ATOM 0 HA SER A 26 -3.369 5.415 -4.714 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.733 4.862 -2.890 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.671 6.229 -2.616 1.00 0.00 H new ATOM 0 HG SER A 26 -6.487 6.782 -3.949 1.00 0.00 H new ATOM 343 N GLN A 27 -3.239 3.304 -2.185 1.00 0.00 N ATOM 344 CA GLN A 27 -2.384 2.809 -1.113 1.00 0.00 C ATOM 345 C GLN A 27 -1.086 2.237 -1.672 1.00 0.00 C ATOM 346 O GLN A 27 -0.017 2.405 -1.083 1.00 0.00 O ATOM 347 CB GLN A 27 -3.117 1.740 -0.299 1.00 0.00 C ATOM 348 CG GLN A 27 -3.958 2.308 0.832 1.00 0.00 C ATOM 349 CD GLN A 27 -3.187 2.425 2.132 1.00 0.00 C ATOM 350 OE1 GLN A 27 -2.559 3.448 2.405 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.229 1.373 2.942 1.00 0.00 N ATOM 0 H GLN A 27 -4.100 2.773 -2.318 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.139 3.648 -0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.760 1.165 -0.965 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.386 1.046 0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.329 3.292 0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.829 1.671 0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.762 0.545 2.676 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.728 1.393 3.830 1.00 0.00 H new ATOM 360 N CYS A 28 -1.185 1.561 -2.812 1.00 0.00 N ATOM 361 CA CYS A 28 -0.018 0.963 -3.451 1.00 0.00 C ATOM 362 C CYS A 28 0.974 2.037 -3.884 1.00 0.00 C ATOM 363 O CYS A 28 2.188 1.848 -3.795 1.00 0.00 O ATOM 364 CB CYS A 28 -0.444 0.129 -4.659 1.00 0.00 C ATOM 365 SG CYS A 28 0.908 -0.283 -5.786 1.00 0.00 S ATOM 0 H CYS A 28 -2.061 1.414 -3.312 1.00 0.00 H new ATOM 0 HA CYS A 28 0.471 0.314 -2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.902 -0.795 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.210 0.674 -5.211 1.00 0.00 H new ATOM 0 HG CYS A 28 0.448 -0.991 -6.775 1.00 0.00 H new ATOM 371 N TYR A 29 0.451 3.164 -4.353 1.00 0.00 N ATOM 372 CA TYR A 29 1.291 4.267 -4.805 1.00 0.00 C ATOM 373 C TYR A 29 1.882 5.023 -3.618 1.00 0.00 C ATOM 374 O TYR A 29 3.074 5.328 -3.593 1.00 0.00 O ATOM 375 CB TYR A 29 0.484 5.225 -5.682 1.00 0.00 C ATOM 376 CG TYR A 29 1.341 6.169 -6.495 1.00 0.00 C ATOM 377 CD1 TYR A 29 1.876 5.776 -7.716 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.616 7.454 -6.043 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.660 6.635 -8.462 1.00 0.00 C ATOM 380 CE2 TYR A 29 2.397 8.320 -6.783 1.00 0.00 C ATOM 381 CZ TYR A 29 2.917 7.906 -7.991 1.00 0.00 C ATOM 382 OH TYR A 29 3.697 8.765 -8.731 1.00 0.00 O ATOM 0 H TYR A 29 -0.551 3.338 -4.430 1.00 0.00 H new ATOM 0 HA TYR A 29 2.109 3.850 -5.392 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.144 4.644 -6.358 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.184 5.808 -5.049 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.675 4.782 -8.088 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.212 7.781 -5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.069 6.313 -9.408 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.599 9.316 -6.417 1.00 0.00 H new ATOM 0 HH TYR A 29 3.780 9.620 -8.259 1.00 0.00 H new ATOM 392 N SER A 30 1.038 5.321 -2.635 1.00 0.00 N ATOM 393 CA SER A 30 1.474 6.043 -1.446 1.00 0.00 C ATOM 394 C SER A 30 2.818 5.516 -0.952 1.00 0.00 C ATOM 395 O SER A 30 3.736 6.287 -0.673 1.00 0.00 O ATOM 396 CB SER A 30 0.427 5.922 -0.337 1.00 0.00 C ATOM 397 OG SER A 30 0.866 6.559 0.850 1.00 0.00 O ATOM 0 H SER A 30 0.049 5.073 -2.639 1.00 0.00 H new ATOM 0 HA SER A 30 1.591 7.094 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.511 6.368 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.226 4.870 -0.136 1.00 0.00 H new ATOM 0 HG SER A 30 0.179 6.469 1.543 1.00 0.00 H new ATOM 403 N HIS A 31 2.926 4.195 -0.847 1.00 0.00 N ATOM 404 CA HIS A 31 4.157 3.563 -0.388 1.00 0.00 C ATOM 405 C HIS A 31 5.224 3.595 -1.478 1.00 0.00 C ATOM 406 O HIS A 31 6.358 4.007 -1.236 1.00 0.00 O ATOM 407 CB HIS A 31 3.886 2.118 0.035 1.00 0.00 C ATOM 408 CG HIS A 31 5.057 1.206 -0.165 1.00 0.00 C ATOM 409 ND1 HIS A 31 6.002 0.968 0.811 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.433 0.471 -1.238 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.909 0.127 0.347 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.587 -0.191 -0.894 1.00 0.00 N ATOM 0 H HIS A 31 2.176 3.542 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 31 4.525 4.123 0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.600 2.103 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.037 1.735 -0.531 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.921 0.415 -2.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.768 -0.239 0.890 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.110 -0.825 -1.499 1.00 0.00 H new ATOM 420 N GLN A 32 4.852 3.157 -2.676 1.00 0.00 N ATOM 421 CA GLN A 32 5.778 3.134 -3.802 1.00 0.00 C ATOM 422 C GLN A 32 6.622 4.404 -3.838 1.00 0.00 C ATOM 423 O GLN A 32 7.759 4.393 -4.311 1.00 0.00 O ATOM 424 CB GLN A 32 5.012 2.979 -5.117 1.00 0.00 C ATOM 425 CG GLN A 32 4.813 1.532 -5.537 1.00 0.00 C ATOM 426 CD GLN A 32 5.965 1.000 -6.366 1.00 0.00 C ATOM 427 OE1 GLN A 32 7.131 1.258 -6.067 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.645 0.253 -7.416 1.00 0.00 N ATOM 0 H GLN A 32 3.916 2.813 -2.892 1.00 0.00 H new ATOM 0 HA GLN A 32 6.444 2.280 -3.675 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.038 3.458 -5.019 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.549 3.507 -5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.694 0.913 -4.648 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.889 1.448 -6.110 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.665 0.064 -7.628 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.379 -0.132 -8.011 1.00 0.00 H new