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 4:sc= 0.5 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.146 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -127:sc= -0.0142 (180deg=-0.293) USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.256 K(o=0.51,f=-4.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.0856 K(o=0.51,f=-2.9) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 157:sc= 0.827 (180deg=-0.335) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.266 X(o=-0.27,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.222 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -9.48! C(o=-9.5!,f=-18!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.491 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 34 THR OG1 : rot -51:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.890 -8.375 -4.062 1.00 0.00 N ATOM 100 CA LYS A 11 -6.552 -7.826 -4.246 1.00 0.00 C ATOM 101 C LYS A 11 -6.154 -7.844 -5.718 1.00 0.00 C ATOM 102 O LYS A 11 -5.118 -8.389 -6.100 1.00 0.00 O ATOM 103 CB LYS A 11 -5.535 -8.620 -3.422 1.00 0.00 C ATOM 104 CG LYS A 11 -5.391 -8.125 -1.994 1.00 0.00 C ATOM 105 CD LYS A 11 -6.484 -8.683 -1.097 1.00 0.00 C ATOM 106 CE LYS A 11 -6.241 -8.330 0.363 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.027 -9.200 1.281 1.00 0.00 N ATOM 0 HA LYS A 11 -6.561 -6.791 -3.903 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.832 -9.669 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.564 -8.571 -3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.415 -8.415 -1.604 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.428 -7.036 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.451 -8.290 -1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.529 -9.766 -1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.179 -8.429 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.507 -7.287 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.834 -8.929 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.042 -9.087 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.755 -10.193 1.136 1.00 0.00 H new ATOM 121 N PRO A 12 -6.995 -7.234 -6.567 1.00 0.00 N ATOM 122 CA PRO A 12 -6.751 -7.165 -8.010 1.00 0.00 C ATOM 123 C PRO A 12 -5.582 -6.250 -8.357 1.00 0.00 C ATOM 124 O PRO A 12 -5.113 -6.229 -9.496 1.00 0.00 O ATOM 125 CB PRO A 12 -8.059 -6.594 -8.564 1.00 0.00 C ATOM 126 CG PRO A 12 -8.648 -5.828 -7.431 1.00 0.00 C ATOM 127 CD PRO A 12 -8.249 -6.564 -6.182 1.00 0.00 C ATOM 0 HA PRO A 12 -6.484 -8.137 -8.425 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.877 -5.950 -9.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.728 -7.388 -8.896 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.275 -4.804 -7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.733 -5.771 -7.521 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.100 -5.883 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.011 -7.281 -5.878 1.00 0.00 H new ATOM 135 N TYR A 13 -5.114 -5.495 -7.369 1.00 0.00 N ATOM 136 CA TYR A 13 -4.000 -4.576 -7.571 1.00 0.00 C ATOM 137 C TYR A 13 -2.726 -5.116 -6.929 1.00 0.00 C ATOM 138 O TYR A 13 -2.685 -5.380 -5.728 1.00 0.00 O ATOM 139 CB TYR A 13 -4.334 -3.201 -6.989 1.00 0.00 C ATOM 140 CG TYR A 13 -5.611 -2.605 -7.538 1.00 0.00 C ATOM 141 CD1 TYR A 13 -5.598 -1.826 -8.689 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.829 -2.820 -6.906 1.00 0.00 C ATOM 143 CE1 TYR A 13 -6.762 -1.279 -9.194 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.998 -2.278 -7.404 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.959 -1.509 -8.548 1.00 0.00 C ATOM 146 OH TYR A 13 -9.121 -0.966 -9.047 1.00 0.00 O ATOM 0 H TYR A 13 -5.489 -5.501 -6.420 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.832 -4.478 -8.644 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.419 -3.285 -5.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.508 -2.519 -7.192 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.662 -1.645 -9.197 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.863 -3.421 -6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.735 -0.675 -10.089 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.937 -2.455 -6.900 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.874 -1.224 -8.476 1.00 0.00 H new ATOM 156 N GLY A 14 -1.685 -5.277 -7.741 1.00 0.00 N ATOM 157 CA GLY A 14 -0.422 -5.784 -7.236 1.00 0.00 C ATOM 158 C GLY A 14 0.721 -4.812 -7.452 1.00 0.00 C ATOM 159 O GLY A 14 1.070 -4.495 -8.590 1.00 0.00 O ATOM 0 H GLY A 14 -1.694 -5.066 -8.739 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.519 -5.995 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.190 -6.728 -7.729 1.00 0.00 H new ATOM 163 N CYS A 15 1.305 -4.336 -6.358 1.00 0.00 N ATOM 164 CA CYS A 15 2.414 -3.392 -6.432 1.00 0.00 C ATOM 165 C CYS A 15 3.636 -4.039 -7.078 1.00 0.00 C ATOM 166 O CYS A 15 4.270 -4.915 -6.492 1.00 0.00 O ATOM 167 CB CYS A 15 2.772 -2.883 -5.035 1.00 0.00 C ATOM 168 SG CYS A 15 4.166 -1.711 -5.005 1.00 0.00 S ATOM 0 H CYS A 15 1.029 -4.588 -5.409 1.00 0.00 H new ATOM 0 HA CYS A 15 2.101 -2.550 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.896 -2.401 -4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.014 -3.735 -4.400 1.00 0.00 H new ATOM 0 HG CYS A 15 4.548 -1.460 -6.222 1.00 0.00 H new ATOM 173 N ASN A 16 3.960 -3.599 -8.290 1.00 0.00 N ATOM 174 CA ASN A 16 5.106 -4.135 -9.016 1.00 0.00 C ATOM 175 C ASN A 16 6.389 -3.413 -8.617 1.00 0.00 C ATOM 176 O ASN A 16 7.274 -3.196 -9.444 1.00 0.00 O ATOM 177 CB ASN A 16 4.885 -4.008 -10.525 1.00 0.00 C ATOM 178 CG ASN A 16 3.513 -4.494 -10.951 1.00 0.00 C ATOM 179 OD1 ASN A 16 3.341 -5.656 -11.321 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.528 -3.605 -10.901 1.00 0.00 N ATOM 0 H ASN A 16 3.446 -2.873 -8.790 1.00 0.00 H new ATOM 0 HA ASN A 16 5.207 -5.189 -8.757 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.006 -2.966 -10.821 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.650 -4.580 -11.051 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.583 -3.874 -11.176 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.716 -2.653 -10.588 1.00 0.00 H new ATOM 187 N GLU A 17 6.483 -3.044 -7.343 1.00 0.00 N ATOM 188 CA GLU A 17 7.658 -2.347 -6.834 1.00 0.00 C ATOM 189 C GLU A 17 8.234 -3.066 -5.618 1.00 0.00 C ATOM 190 O GLU A 17 9.449 -3.106 -5.423 1.00 0.00 O ATOM 191 CB GLU A 17 7.303 -0.905 -6.467 1.00 0.00 C ATOM 192 CG GLU A 17 6.786 -0.087 -7.639 1.00 0.00 C ATOM 193 CD GLU A 17 5.565 -0.708 -8.289 1.00 0.00 C ATOM 194 OE1 GLU A 17 4.511 -0.781 -7.623 1.00 0.00 O ATOM 195 OE2 GLU A 17 5.663 -1.120 -9.464 1.00 0.00 O ATOM 0 H GLU A 17 5.759 -3.216 -6.645 1.00 0.00 H new ATOM 0 HA GLU A 17 8.413 -2.339 -7.620 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.548 -0.915 -5.681 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.186 -0.416 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.539 0.918 -7.295 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.576 0.016 -8.383 1.00 0.00 H new ATOM 202 N CYS A 18 7.352 -3.634 -4.802 1.00 0.00 N ATOM 203 CA CYS A 18 7.770 -4.351 -3.603 1.00 0.00 C ATOM 204 C CYS A 18 7.148 -5.744 -3.558 1.00 0.00 C ATOM 205 O CYS A 18 7.821 -6.726 -3.247 1.00 0.00 O ATOM 206 CB CYS A 18 7.379 -3.565 -2.350 1.00 0.00 C ATOM 207 SG CYS A 18 5.582 -3.362 -2.131 1.00 0.00 S ATOM 0 H CYS A 18 6.343 -3.612 -4.949 1.00 0.00 H new ATOM 0 HA CYS A 18 8.854 -4.457 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.786 -4.071 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.843 -2.580 -2.393 1.00 0.00 H new ATOM 0 HG CYS A 18 5.079 -2.784 -3.181 1.00 0.00 H new ATOM 212 N GLY A 19 5.858 -5.820 -3.871 1.00 0.00 N ATOM 213 CA GLY A 19 5.166 -7.096 -3.861 1.00 0.00 C ATOM 214 C GLY A 19 3.988 -7.109 -2.907 1.00 0.00 C ATOM 215 O GLY A 19 3.578 -8.167 -2.429 1.00 0.00 O ATOM 0 H GLY A 19 5.280 -5.021 -4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.817 -7.324 -4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.866 -7.883 -3.580 1.00 0.00 H new ATOM 219 N LYS A 20 3.443 -5.930 -2.627 1.00 0.00 N ATOM 220 CA LYS A 20 2.305 -5.809 -1.723 1.00 0.00 C ATOM 221 C LYS A 20 0.997 -5.722 -2.504 1.00 0.00 C ATOM 222 O LYS A 20 0.933 -5.096 -3.562 1.00 0.00 O ATOM 223 CB LYS A 20 2.463 -4.573 -0.834 1.00 0.00 C ATOM 224 CG LYS A 20 3.216 -4.845 0.457 1.00 0.00 C ATOM 225 CD LYS A 20 2.868 -3.827 1.530 1.00 0.00 C ATOM 226 CE LYS A 20 3.955 -3.742 2.591 1.00 0.00 C ATOM 227 NZ LYS A 20 5.199 -3.119 2.060 1.00 0.00 N ATOM 0 H LYS A 20 3.771 -5.045 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 20 2.275 -6.700 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.986 -3.798 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.475 -4.180 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.978 -5.847 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.289 -4.821 0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.728 -2.848 1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.922 -4.099 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.591 -3.161 3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.179 -4.742 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.009 -3.743 2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.106 -2.977 1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.353 -2.201 2.524 1.00 0.00 H new ATOM 241 N THR A 21 -0.046 -6.354 -1.974 1.00 0.00 N ATOM 242 CA THR A 21 -1.352 -6.348 -2.620 1.00 0.00 C ATOM 243 C THR A 21 -2.332 -5.452 -1.872 1.00 0.00 C ATOM 244 O THR A 21 -2.109 -5.104 -0.712 1.00 0.00 O ATOM 245 CB THR A 21 -1.940 -7.769 -2.711 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.008 -8.355 -1.407 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.096 -8.647 -3.624 1.00 0.00 C ATOM 0 H THR A 21 -0.011 -6.877 -1.099 1.00 0.00 H new ATOM 0 HA THR A 21 -1.204 -5.958 -3.627 1.00 0.00 H new ATOM 0 HB THR A 21 -2.944 -7.697 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.384 -9.257 -1.473 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.531 -9.645 -3.672 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.070 -8.213 -4.624 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.082 -8.712 -3.230 1.00 0.00 H new ATOM 255 N PHE A 22 -3.418 -5.082 -2.542 1.00 0.00 N ATOM 256 CA PHE A 22 -4.433 -4.225 -1.940 1.00 0.00 C ATOM 257 C PHE A 22 -5.805 -4.494 -2.551 1.00 0.00 C ATOM 258 O PHE A 22 -5.967 -4.479 -3.771 1.00 0.00 O ATOM 259 CB PHE A 22 -4.061 -2.752 -2.123 1.00 0.00 C ATOM 260 CG PHE A 22 -2.617 -2.458 -1.834 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.643 -2.694 -2.792 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.233 -1.945 -0.606 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.313 -2.424 -2.528 1.00 0.00 C ATOM 264 CE2 PHE A 22 -0.904 -1.673 -0.337 1.00 0.00 C ATOM 265 CZ PHE A 22 0.056 -1.912 -1.299 1.00 0.00 C ATOM 0 H PHE A 22 -3.618 -5.362 -3.502 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.478 -4.452 -0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.287 -2.453 -3.147 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.685 -2.144 -1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.926 -3.093 -3.755 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.980 -1.755 0.150 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.437 -2.613 -3.282 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.618 -1.274 0.625 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.094 -1.699 -1.091 1.00 0.00 H new ATOM 275 N SER A 23 -6.789 -4.743 -1.693 1.00 0.00 N ATOM 276 CA SER A 23 -8.147 -5.020 -2.147 1.00 0.00 C ATOM 277 C SER A 23 -8.621 -3.953 -3.128 1.00 0.00 C ATOM 278 O SER A 23 -9.198 -4.265 -4.170 1.00 0.00 O ATOM 279 CB SER A 23 -9.102 -5.093 -0.954 1.00 0.00 C ATOM 280 OG SER A 23 -10.196 -5.950 -1.228 1.00 0.00 O ATOM 0 H SER A 23 -6.671 -4.759 -0.680 1.00 0.00 H new ATOM 0 HA SER A 23 -8.143 -5.982 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.565 -5.453 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.469 -4.095 -0.716 1.00 0.00 H new ATOM 0 HG SER A 23 -10.790 -5.981 -0.449 1.00 0.00 H new ATOM 286 N GLN A 24 -8.372 -2.692 -2.787 1.00 0.00 N ATOM 287 CA GLN A 24 -8.773 -1.578 -3.637 1.00 0.00 C ATOM 288 C GLN A 24 -7.580 -0.688 -3.969 1.00 0.00 C ATOM 289 O GLN A 24 -6.658 -0.543 -3.165 1.00 0.00 O ATOM 290 CB GLN A 24 -9.864 -0.753 -2.952 1.00 0.00 C ATOM 291 CG GLN A 24 -9.360 0.062 -1.773 1.00 0.00 C ATOM 292 CD GLN A 24 -9.443 -0.694 -0.462 1.00 0.00 C ATOM 293 OE1 GLN A 24 -9.240 -1.908 -0.418 1.00 0.00 O ATOM 294 NE2 GLN A 24 -9.741 0.020 0.617 1.00 0.00 N ATOM 0 H GLN A 24 -7.895 -2.417 -1.928 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.167 -1.988 -4.567 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.312 -0.080 -3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.653 -1.422 -2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.326 0.355 -1.954 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.942 0.980 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.902 1.024 0.536 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.809 -0.435 1.527 1.00 0.00 H new ATOM 303 N LYS A 25 -7.603 -0.094 -5.157 1.00 0.00 N ATOM 304 CA LYS A 25 -6.523 0.782 -5.596 1.00 0.00 C ATOM 305 C LYS A 25 -6.320 1.929 -4.611 1.00 0.00 C ATOM 306 O LYS A 25 -5.188 2.319 -4.322 1.00 0.00 O ATOM 307 CB LYS A 25 -6.825 1.340 -6.988 1.00 0.00 C ATOM 308 CG LYS A 25 -5.908 2.478 -7.400 1.00 0.00 C ATOM 309 CD LYS A 25 -6.487 3.269 -8.561 1.00 0.00 C ATOM 310 CE LYS A 25 -6.389 2.495 -9.867 1.00 0.00 C ATOM 311 NZ LYS A 25 -7.595 1.654 -10.104 1.00 0.00 N ATOM 0 H LYS A 25 -8.358 -0.203 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.606 0.194 -5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.742 0.535 -7.718 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.857 1.689 -7.014 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.747 3.142 -6.551 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.934 2.078 -7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.531 3.507 -8.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.957 4.216 -8.658 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.265 3.193 -10.695 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.502 1.862 -9.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.687 1.459 -11.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.500 0.757 -9.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.441 2.158 -9.770 1.00 0.00 H new ATOM 325 N SER A 26 -7.422 2.465 -4.097 1.00 0.00 N ATOM 326 CA SER A 26 -7.364 3.569 -3.146 1.00 0.00 C ATOM 327 C SER A 26 -6.227 3.367 -2.148 1.00 0.00 C ATOM 328 O SER A 26 -5.503 4.307 -1.818 1.00 0.00 O ATOM 329 CB SER A 26 -8.694 3.698 -2.401 1.00 0.00 C ATOM 330 OG SER A 26 -8.585 4.601 -1.314 1.00 0.00 O ATOM 0 H SER A 26 -8.366 2.153 -4.323 1.00 0.00 H new ATOM 0 HA SER A 26 -7.177 4.487 -3.703 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.467 4.043 -3.088 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.006 2.720 -2.035 1.00 0.00 H new ATOM 0 HG SER A 26 -9.449 4.667 -0.855 1.00 0.00 H new ATOM 336 N ILE A 27 -6.078 2.136 -1.672 1.00 0.00 N ATOM 337 CA ILE A 27 -5.029 1.810 -0.714 1.00 0.00 C ATOM 338 C ILE A 27 -3.656 1.820 -1.377 1.00 0.00 C ATOM 339 O ILE A 27 -2.750 2.533 -0.943 1.00 0.00 O ATOM 340 CB ILE A 27 -5.265 0.432 -0.068 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.668 0.362 0.538 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.209 0.156 0.992 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.037 -1.012 1.051 1.00 0.00 C ATOM 0 H ILE A 27 -6.670 1.348 -1.934 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.061 2.576 0.061 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.185 -0.333 -0.840 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.737 1.077 1.357 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.395 0.668 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.389 -0.821 1.439 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.221 0.168 0.533 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.260 0.923 1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.044 -0.987 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.001 -1.729 0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.332 -1.312 1.826 1.00 0.00 H new ATOM 355 N LEU A 28 -3.509 1.027 -2.432 1.00 0.00 N ATOM 356 CA LEU A 28 -2.246 0.945 -3.158 1.00 0.00 C ATOM 357 C LEU A 28 -1.725 2.336 -3.502 1.00 0.00 C ATOM 358 O LEU A 28 -0.595 2.688 -3.164 1.00 0.00 O ATOM 359 CB LEU A 28 -2.422 0.123 -4.436 1.00 0.00 C ATOM 360 CG LEU A 28 -1.287 0.217 -5.456 1.00 0.00 C ATOM 361 CD1 LEU A 28 0.002 -0.343 -4.874 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.658 -0.516 -6.737 1.00 0.00 C ATOM 0 H LEU A 28 -4.249 0.431 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.517 0.453 -2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.547 -0.923 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.346 0.436 -4.921 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.127 1.268 -5.696 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.798 -0.268 -5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.277 0.226 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.145 -1.389 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.838 -0.438 -7.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.846 -1.566 -6.514 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.555 -0.069 -7.165 1.00 0.00 H new ATOM 374 N SER A 29 -2.557 3.125 -4.175 1.00 0.00 N ATOM 375 CA SER A 29 -2.180 4.478 -4.567 1.00 0.00 C ATOM 376 C SER A 29 -1.386 5.163 -3.459 1.00 0.00 C ATOM 377 O SER A 29 -0.279 5.651 -3.684 1.00 0.00 O ATOM 378 CB SER A 29 -3.426 5.301 -4.901 1.00 0.00 C ATOM 379 OG SER A 29 -4.131 4.738 -5.994 1.00 0.00 O ATOM 0 H SER A 29 -3.497 2.850 -4.460 1.00 0.00 H new ATOM 0 HA SER A 29 -1.550 4.411 -5.454 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.078 5.349 -4.029 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.137 6.325 -5.139 1.00 0.00 H new ATOM 0 HG SER A 29 -4.924 5.281 -6.187 1.00 0.00 H new ATOM 385 N ALA A 30 -1.960 5.195 -2.261 1.00 0.00 N ATOM 386 CA ALA A 30 -1.307 5.817 -1.117 1.00 0.00 C ATOM 387 C ALA A 30 0.021 5.136 -0.805 1.00 0.00 C ATOM 388 O ALA A 30 0.989 5.789 -0.413 1.00 0.00 O ATOM 389 CB ALA A 30 -2.221 5.778 0.099 1.00 0.00 C ATOM 0 H ALA A 30 -2.877 4.797 -2.058 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.101 6.857 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.720 6.246 0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.142 6.317 -0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.457 4.742 0.344 1.00 0.00 H new ATOM 395 N HIS A 31 0.061 3.819 -0.981 1.00 0.00 N ATOM 396 CA HIS A 31 1.271 3.048 -0.718 1.00 0.00 C ATOM 397 C HIS A 31 2.380 3.428 -1.695 1.00 0.00 C ATOM 398 O HIS A 31 3.519 3.663 -1.293 1.00 0.00 O ATOM 399 CB HIS A 31 0.979 1.551 -0.817 1.00 0.00 C ATOM 400 CG HIS A 31 2.211 0.707 -0.931 1.00 0.00 C ATOM 401 ND1 HIS A 31 3.013 0.395 0.146 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.777 0.107 -2.005 1.00 0.00 C ATOM 403 CE1 HIS A 31 4.019 -0.359 -0.260 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.899 -0.549 -1.561 1.00 0.00 N ATOM 0 H HIS A 31 -0.731 3.263 -1.305 1.00 0.00 H new ATOM 0 HA HIS A 31 1.607 3.279 0.293 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.416 1.240 0.063 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.343 1.370 -1.683 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.854 0.699 1.107 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.414 0.138 -3.022 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.806 -0.753 0.366 1.00 0.00 H new ATOM 412 N GLN A 32 2.038 3.485 -2.978 1.00 0.00 N ATOM 413 CA GLN A 32 3.005 3.835 -4.011 1.00 0.00 C ATOM 414 C GLN A 32 3.807 5.069 -3.610 1.00 0.00 C ATOM 415 O GLN A 32 4.989 5.186 -3.937 1.00 0.00 O ATOM 416 CB GLN A 32 2.294 4.085 -5.342 1.00 0.00 C ATOM 417 CG GLN A 32 2.104 2.828 -6.176 1.00 0.00 C ATOM 418 CD GLN A 32 1.296 3.079 -7.434 1.00 0.00 C ATOM 419 OE1 GLN A 32 -0.011 3.246 -7.274 1.00 0.00 O flip ATOM 420 NE2 GLN A 32 1.841 3.121 -8.537 1.00 0.00 N flip ATOM 0 H GLN A 32 1.099 3.293 -3.327 1.00 0.00 H new ATOM 0 HA GLN A 32 3.694 2.998 -4.127 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.319 4.531 -5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.866 4.811 -5.919 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.080 2.427 -6.450 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.605 2.069 -5.574 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.849 2.987 -8.613 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.284 3.290 -9.375 1.00 0.00 H new ATOM 429 N ARG A 33 3.158 5.986 -2.902 1.00 0.00 N ATOM 430 CA ARG A 33 3.810 7.212 -2.458 1.00 0.00 C ATOM 431 C ARG A 33 5.184 6.913 -1.864 1.00 0.00 C ATOM 432 O ARG A 33 6.107 7.721 -1.966 1.00 0.00 O ATOM 433 CB ARG A 33 2.942 7.932 -1.424 1.00 0.00 C ATOM 434 CG ARG A 33 1.675 8.536 -2.008 1.00 0.00 C ATOM 435 CD ARG A 33 0.943 9.391 -0.985 1.00 0.00 C ATOM 436 NE ARG A 33 -0.299 9.941 -1.521 1.00 0.00 N ATOM 437 CZ ARG A 33 -1.295 10.384 -0.761 1.00 0.00 C ATOM 438 NH1 ARG A 33 -1.194 10.340 0.561 1.00 0.00 N ATOM 439 NH2 ARG A 33 -2.393 10.871 -1.322 1.00 0.00 N ATOM 0 H ARG A 33 2.180 5.904 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 33 3.941 7.858 -3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.670 7.228 -0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.529 8.722 -0.956 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.927 9.143 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.017 7.739 -2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.723 8.791 -0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.591 10.206 -0.663 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.408 9.988 -2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.351 9.966 0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.960 10.681 1.143 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.474 10.906 -2.338 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.157 11.211 -0.737 1.00 0.00 H new ATOM 453 N THR A 34 5.312 5.745 -1.242 1.00 0.00 N ATOM 454 CA THR A 34 6.571 5.339 -0.630 1.00 0.00 C ATOM 455 C THR A 34 7.466 4.625 -1.637 1.00 0.00 C ATOM 456 O THR A 34 8.323 3.824 -1.262 1.00 0.00 O ATOM 457 CB THR A 34 6.336 4.412 0.578 1.00 0.00 C ATOM 458 OG1 THR A 34 7.571 4.178 1.263 1.00 0.00 O ATOM 459 CG2 THR A 34 5.736 3.087 0.135 1.00 0.00 C ATOM 0 H THR A 34 4.559 5.064 -1.149 1.00 0.00 H new ATOM 0 HA THR A 34 7.065 6.249 -0.289 1.00 0.00 H new ATOM 0 HB THR A 34 5.634 4.902 1.253 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.253 3.891 0.620 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.579 2.450 1.005 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.782 3.267 -0.360 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.417 2.593 -0.559 1.00 0.00 H new ATOM 467 N HIS A 35 7.262 4.920 -2.917 1.00 0.00 N ATOM 468 CA HIS A 35 8.053 4.306 -3.978 1.00 0.00 C ATOM 469 C HIS A 35 8.536 5.358 -4.972 1.00 0.00 C ATOM 470 O HIS A 35 9.693 5.343 -5.395 1.00 0.00 O ATOM 471 CB HIS A 35 7.231 3.240 -4.704 1.00 0.00 C ATOM 472 CG HIS A 35 7.132 1.947 -3.954 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.230 1.175 -3.637 1.00 0.00 N ATOM 474 CD2 HIS A 35 6.057 1.293 -3.457 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.834 0.100 -2.979 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.519 0.148 -2.856 1.00 0.00 N ATOM 0 H HIS A 35 6.556 5.580 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 35 8.924 3.834 -3.523 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.227 3.625 -4.882 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.677 3.051 -5.680 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.027 1.612 -3.521 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.476 -0.684 -2.605 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.941 -0.552 -2.390 1.00 0.00 H new