USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 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 -177:sc= -0.87 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.0366 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.727 K(o=-1.4,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.129 K(o=-1.4,f=-6!) 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 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 : amide:sc= -0.501 X(o=-0.5,f=-0.15) USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= -0.225 (180deg=-1.01) 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 -45:sc= 0.74 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.562 -9.361 -3.955 1.00 0.00 N ATOM 100 CA LYS A 11 -6.713 -8.194 -4.169 1.00 0.00 C ATOM 101 C LYS A 11 -6.176 -8.168 -5.597 1.00 0.00 C ATOM 102 O LYS A 11 -5.040 -8.560 -5.865 1.00 0.00 O ATOM 103 CB LYS A 11 -5.550 -8.195 -3.175 1.00 0.00 C ATOM 104 CG LYS A 11 -5.911 -7.620 -1.816 1.00 0.00 C ATOM 105 CD LYS A 11 -6.425 -8.696 -0.874 1.00 0.00 C ATOM 106 CE LYS A 11 -6.922 -8.100 0.434 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.975 -8.944 1.063 1.00 0.00 N ATOM 0 HA LYS A 11 -7.317 -7.301 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.195 -9.217 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.724 -7.622 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.035 -7.140 -1.379 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.671 -6.848 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.234 -9.246 -1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.629 -9.413 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.085 -7.989 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.318 -7.101 0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.288 -8.504 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.784 -9.029 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.590 -9.889 1.262 1.00 0.00 H new ATOM 121 N PRO A 12 -7.009 -7.693 -6.535 1.00 0.00 N ATOM 122 CA PRO A 12 -6.637 -7.601 -7.950 1.00 0.00 C ATOM 123 C PRO A 12 -5.582 -6.530 -8.204 1.00 0.00 C ATOM 124 O PRO A 12 -5.178 -6.302 -9.345 1.00 0.00 O ATOM 125 CB PRO A 12 -7.953 -7.230 -8.638 1.00 0.00 C ATOM 126 CG PRO A 12 -8.753 -6.547 -7.583 1.00 0.00 C ATOM 127 CD PRO A 12 -8.376 -7.207 -6.286 1.00 0.00 C ATOM 0 HA PRO A 12 -6.194 -8.527 -8.317 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.782 -6.574 -9.492 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.467 -8.115 -9.013 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.533 -5.480 -7.556 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.821 -6.648 -7.776 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.407 -6.504 -5.454 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.054 -8.024 -6.039 1.00 0.00 H new ATOM 135 N TYR A 13 -5.140 -5.877 -7.136 1.00 0.00 N ATOM 136 CA TYR A 13 -4.132 -4.828 -7.245 1.00 0.00 C ATOM 137 C TYR A 13 -2.811 -5.276 -6.628 1.00 0.00 C ATOM 138 O TYR A 13 -2.747 -5.612 -5.446 1.00 0.00 O ATOM 139 CB TYR A 13 -4.620 -3.550 -6.560 1.00 0.00 C ATOM 140 CG TYR A 13 -5.935 -3.037 -7.102 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.145 -3.516 -6.616 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.967 -2.072 -8.102 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.348 -3.050 -7.109 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.166 -1.599 -8.600 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.353 -2.091 -8.101 1.00 0.00 C ATOM 146 OH TYR A 13 -9.550 -1.624 -8.594 1.00 0.00 O ATOM 0 H TYR A 13 -5.463 -6.055 -6.185 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.968 -4.625 -8.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.726 -3.738 -5.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.862 -2.775 -6.674 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.145 -4.266 -5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.039 -1.685 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.280 -3.434 -6.720 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.173 -0.848 -9.376 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.379 -0.952 -9.286 1.00 0.00 H new ATOM 156 N GLY A 14 -1.757 -5.277 -7.438 1.00 0.00 N ATOM 157 CA GLY A 14 -0.450 -5.685 -6.956 1.00 0.00 C ATOM 158 C GLY A 14 0.590 -4.593 -7.106 1.00 0.00 C ATOM 159 O GLY A 14 0.670 -3.940 -8.148 1.00 0.00 O ATOM 0 H GLY A 14 -1.785 -5.002 -8.420 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.526 -5.969 -5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.125 -6.570 -7.503 1.00 0.00 H new ATOM 163 N CYS A 15 1.389 -4.391 -6.064 1.00 0.00 N ATOM 164 CA CYS A 15 2.428 -3.369 -6.083 1.00 0.00 C ATOM 165 C CYS A 15 3.646 -3.846 -6.868 1.00 0.00 C ATOM 166 O CYS A 15 4.483 -4.583 -6.348 1.00 0.00 O ATOM 167 CB CYS A 15 2.839 -3.004 -4.655 1.00 0.00 C ATOM 168 SG CYS A 15 3.797 -1.459 -4.529 1.00 0.00 S ATOM 0 H CYS A 15 1.337 -4.922 -5.195 1.00 0.00 H new ATOM 0 HA CYS A 15 2.024 -2.485 -6.575 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.942 -2.914 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.429 -3.820 -4.238 1.00 0.00 H new ATOM 0 HG CYS A 15 4.159 -1.272 -3.294 1.00 0.00 H new ATOM 173 N ASN A 16 3.738 -3.420 -8.124 1.00 0.00 N ATOM 174 CA ASN A 16 4.853 -3.804 -8.982 1.00 0.00 C ATOM 175 C ASN A 16 6.186 -3.421 -8.345 1.00 0.00 C ATOM 176 O ASN A 16 7.209 -4.057 -8.595 1.00 0.00 O ATOM 177 CB ASN A 16 4.720 -3.139 -10.354 1.00 0.00 C ATOM 178 CG ASN A 16 5.977 -3.284 -11.190 1.00 0.00 C ATOM 179 OD1 ASN A 16 6.302 -4.375 -11.659 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.692 -2.181 -11.379 1.00 0.00 N ATOM 0 H ASN A 16 3.054 -2.809 -8.570 1.00 0.00 H new ATOM 0 HA ASN A 16 4.828 -4.887 -9.107 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.878 -3.580 -10.888 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.495 -2.081 -10.222 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.548 -2.217 -11.932 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.385 -1.298 -10.971 1.00 0.00 H new ATOM 187 N GLU A 17 6.164 -2.378 -7.521 1.00 0.00 N ATOM 188 CA GLU A 17 7.371 -1.911 -6.849 1.00 0.00 C ATOM 189 C GLU A 17 7.952 -3.002 -5.955 1.00 0.00 C ATOM 190 O GLU A 17 9.052 -3.500 -6.198 1.00 0.00 O ATOM 191 CB GLU A 17 7.068 -0.662 -6.018 1.00 0.00 C ATOM 192 CG GLU A 17 6.872 0.592 -6.854 1.00 0.00 C ATOM 193 CD GLU A 17 8.150 1.045 -7.534 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.240 0.786 -6.983 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.058 1.658 -8.618 1.00 0.00 O ATOM 0 H GLU A 17 5.325 -1.841 -7.303 1.00 0.00 H new ATOM 0 HA GLU A 17 8.108 -1.660 -7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.170 -0.838 -5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.885 -0.496 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.109 0.405 -7.610 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.500 1.394 -6.217 1.00 0.00 H new ATOM 202 N CYS A 18 7.206 -3.368 -4.918 1.00 0.00 N ATOM 203 CA CYS A 18 7.646 -4.399 -3.985 1.00 0.00 C ATOM 204 C CYS A 18 6.889 -5.703 -4.218 1.00 0.00 C ATOM 205 O CYS A 18 7.482 -6.780 -4.250 1.00 0.00 O ATOM 206 CB CYS A 18 7.444 -3.930 -2.542 1.00 0.00 C ATOM 207 SG CYS A 18 5.707 -3.597 -2.105 1.00 0.00 S ATOM 0 H CYS A 18 6.294 -2.966 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 18 8.707 -4.580 -4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.839 -4.689 -1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.028 -3.024 -2.380 1.00 0.00 H new ATOM 0 HG CYS A 18 5.118 -2.996 -3.096 1.00 0.00 H new ATOM 212 N GLY A 19 5.573 -5.596 -4.382 1.00 0.00 N ATOM 213 CA GLY A 19 4.756 -6.773 -4.610 1.00 0.00 C ATOM 214 C GLY A 19 3.471 -6.752 -3.807 1.00 0.00 C ATOM 215 O GLY A 19 2.451 -7.290 -4.238 1.00 0.00 O ATOM 0 H GLY A 19 5.059 -4.715 -4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.517 -6.845 -5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.328 -7.664 -4.351 1.00 0.00 H new ATOM 219 N LYS A 20 3.518 -6.129 -2.634 1.00 0.00 N ATOM 220 CA LYS A 20 2.350 -6.039 -1.767 1.00 0.00 C ATOM 221 C LYS A 20 1.095 -5.728 -2.576 1.00 0.00 C ATOM 222 O LYS A 20 1.085 -4.812 -3.399 1.00 0.00 O ATOM 223 CB LYS A 20 2.562 -4.963 -0.701 1.00 0.00 C ATOM 224 CG LYS A 20 3.392 -5.432 0.481 1.00 0.00 C ATOM 225 CD LYS A 20 3.294 -4.467 1.651 1.00 0.00 C ATOM 226 CE LYS A 20 2.034 -4.708 2.468 1.00 0.00 C ATOM 227 NZ LYS A 20 1.633 -3.499 3.239 1.00 0.00 N ATOM 0 H LYS A 20 4.354 -5.678 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 20 2.216 -7.004 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.050 -4.102 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.591 -4.624 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.055 -6.420 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.434 -5.532 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.170 -4.578 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.298 -3.442 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.221 -5.001 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.200 -5.538 3.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.770 -3.704 3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.398 -3.234 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.450 -2.713 2.582 1.00 0.00 H new ATOM 241 N THR A 21 0.036 -6.496 -2.337 1.00 0.00 N ATOM 242 CA THR A 21 -1.224 -6.302 -3.043 1.00 0.00 C ATOM 243 C THR A 21 -2.256 -5.621 -2.150 1.00 0.00 C ATOM 244 O THR A 21 -2.101 -5.576 -0.929 1.00 0.00 O ATOM 245 CB THR A 21 -1.799 -7.640 -3.544 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.923 -8.559 -2.454 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.910 -8.240 -4.623 1.00 0.00 C ATOM 0 H THR A 21 0.027 -7.258 -1.659 1.00 0.00 H new ATOM 0 HA THR A 21 -1.011 -5.663 -3.900 1.00 0.00 H new ATOM 0 HB THR A 21 -2.784 -7.450 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.291 -9.406 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.336 -9.184 -4.962 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.843 -7.550 -5.464 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.086 -8.416 -4.217 1.00 0.00 H new ATOM 255 N PHE A 22 -3.308 -5.093 -2.765 1.00 0.00 N ATOM 256 CA PHE A 22 -4.366 -4.415 -2.026 1.00 0.00 C ATOM 257 C PHE A 22 -5.734 -4.726 -2.624 1.00 0.00 C ATOM 258 O PHE A 22 -5.837 -5.184 -3.762 1.00 0.00 O ATOM 259 CB PHE A 22 -4.129 -2.903 -2.027 1.00 0.00 C ATOM 260 CG PHE A 22 -2.852 -2.496 -1.348 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.630 -2.674 -1.977 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.874 -1.935 -0.081 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.454 -2.301 -1.355 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.701 -1.560 0.546 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.489 -1.742 -0.092 1.00 0.00 C ATOM 0 H PHE A 22 -3.451 -5.122 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.347 -4.779 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.113 -2.546 -3.057 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.967 -2.412 -1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.597 -3.109 -2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.819 -1.789 0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.492 -2.446 -1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.732 -1.125 1.534 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.429 -1.448 0.395 1.00 0.00 H new ATOM 275 N SER A 23 -6.784 -4.476 -1.847 1.00 0.00 N ATOM 276 CA SER A 23 -8.147 -4.734 -2.298 1.00 0.00 C ATOM 277 C SER A 23 -8.568 -3.724 -3.361 1.00 0.00 C ATOM 278 O SER A 23 -9.185 -4.083 -4.363 1.00 0.00 O ATOM 279 CB SER A 23 -9.116 -4.681 -1.115 1.00 0.00 C ATOM 280 OG SER A 23 -9.052 -3.427 -0.459 1.00 0.00 O ATOM 0 H SER A 23 -6.717 -4.095 -0.903 1.00 0.00 H new ATOM 0 HA SER A 23 -8.176 -5.731 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.133 -4.860 -1.465 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.877 -5.477 -0.409 1.00 0.00 H new ATOM 0 HG SER A 23 -9.682 -3.418 0.292 1.00 0.00 H new ATOM 286 N GLN A 24 -8.229 -2.459 -3.133 1.00 0.00 N ATOM 287 CA GLN A 24 -8.573 -1.396 -4.070 1.00 0.00 C ATOM 288 C GLN A 24 -7.349 -0.548 -4.404 1.00 0.00 C ATOM 289 O GLN A 24 -6.334 -0.603 -3.709 1.00 0.00 O ATOM 290 CB GLN A 24 -9.677 -0.512 -3.489 1.00 0.00 C ATOM 291 CG GLN A 24 -9.257 0.243 -2.239 1.00 0.00 C ATOM 292 CD GLN A 24 -10.437 0.643 -1.375 1.00 0.00 C ATOM 293 OE1 GLN A 24 -11.110 1.638 -1.644 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.695 -0.133 -0.328 1.00 0.00 N ATOM 0 H GLN A 24 -7.717 -2.146 -2.308 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.934 -1.859 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.994 0.204 -4.247 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.542 -1.132 -3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.578 -0.378 -1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.703 1.136 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.112 -0.949 -0.142 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.477 0.087 0.289 1.00 0.00 H new ATOM 303 N LYS A 25 -7.452 0.235 -5.473 1.00 0.00 N ATOM 304 CA LYS A 25 -6.355 1.095 -5.899 1.00 0.00 C ATOM 305 C LYS A 25 -6.222 2.304 -4.978 1.00 0.00 C ATOM 306 O LYS A 25 -5.114 2.720 -4.642 1.00 0.00 O ATOM 307 CB LYS A 25 -6.576 1.561 -7.340 1.00 0.00 C ATOM 308 CG LYS A 25 -5.714 2.748 -7.735 1.00 0.00 C ATOM 309 CD LYS A 25 -5.542 2.835 -9.242 1.00 0.00 C ATOM 310 CE LYS A 25 -4.324 2.054 -9.710 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.632 0.610 -9.904 1.00 0.00 N ATOM 0 H LYS A 25 -8.284 0.291 -6.060 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.432 0.517 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.370 0.732 -8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.625 1.825 -7.470 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.168 3.668 -7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.736 2.663 -7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.434 2.448 -9.734 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.442 3.879 -9.538 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.959 2.477 -10.646 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.522 2.159 -8.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.124 0.256 -10.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.333 0.075 -9.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.655 0.489 -10.045 1.00 0.00 H new ATOM 325 N SER A 26 -7.358 2.862 -4.573 1.00 0.00 N ATOM 326 CA SER A 26 -7.368 4.024 -3.692 1.00 0.00 C ATOM 327 C SER A 26 -6.335 3.871 -2.580 1.00 0.00 C ATOM 328 O SER A 26 -5.705 4.845 -2.166 1.00 0.00 O ATOM 329 CB SER A 26 -8.760 4.221 -3.088 1.00 0.00 C ATOM 330 OG SER A 26 -9.673 4.706 -4.057 1.00 0.00 O ATOM 0 H SER A 26 -8.284 2.528 -4.841 1.00 0.00 H new ATOM 0 HA SER A 26 -7.110 4.901 -4.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.122 3.275 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.703 4.922 -2.255 1.00 0.00 H new ATOM 0 HG SER A 26 -10.555 4.822 -3.646 1.00 0.00 H new ATOM 336 N ILE A 27 -6.167 2.643 -2.102 1.00 0.00 N ATOM 337 CA ILE A 27 -5.210 2.362 -1.039 1.00 0.00 C ATOM 338 C ILE A 27 -3.808 2.155 -1.602 1.00 0.00 C ATOM 339 O ILE A 27 -2.872 2.871 -1.245 1.00 0.00 O ATOM 340 CB ILE A 27 -5.616 1.116 -0.231 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.087 1.206 0.184 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.724 0.963 0.992 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.614 -0.060 0.821 1.00 0.00 C ATOM 0 H ILE A 27 -6.681 1.827 -2.434 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.209 3.229 -0.378 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.489 0.236 -0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.209 2.033 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.690 1.440 -0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.024 0.078 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.687 0.857 0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.822 1.844 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.662 0.077 1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.525 -0.886 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.036 -0.284 1.718 1.00 0.00 H new ATOM 355 N LEU A 28 -3.671 1.171 -2.484 1.00 0.00 N ATOM 356 CA LEU A 28 -2.383 0.870 -3.099 1.00 0.00 C ATOM 357 C LEU A 28 -1.689 2.147 -3.563 1.00 0.00 C ATOM 358 O LEU A 28 -0.462 2.247 -3.526 1.00 0.00 O ATOM 359 CB LEU A 28 -2.571 -0.080 -4.283 1.00 0.00 C ATOM 360 CG LEU A 28 -1.397 -0.178 -5.258 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.190 -0.808 -4.579 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.793 -0.976 -6.492 1.00 0.00 C ATOM 0 H LEU A 28 -4.435 0.568 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.754 0.388 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.778 -1.077 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.454 0.235 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.127 0.830 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.635 -0.870 -5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.108 -0.197 -3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.448 -1.810 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.945 -1.035 -7.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.091 -1.982 -6.195 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.627 -0.483 -6.992 1.00 0.00 H new ATOM 374 N SER A 29 -2.481 3.121 -3.997 1.00 0.00 N ATOM 375 CA SER A 29 -1.943 4.392 -4.469 1.00 0.00 C ATOM 376 C SER A 29 -1.073 5.044 -3.399 1.00 0.00 C ATOM 377 O SER A 29 0.091 5.363 -3.639 1.00 0.00 O ATOM 378 CB SER A 29 -3.080 5.336 -4.864 1.00 0.00 C ATOM 379 OG SER A 29 -2.584 6.469 -5.557 1.00 0.00 O ATOM 0 H SER A 29 -3.498 3.055 -4.032 1.00 0.00 H new ATOM 0 HA SER A 29 -1.324 4.194 -5.344 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.796 4.806 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.617 5.658 -3.971 1.00 0.00 H new ATOM 0 HG SER A 29 -3.330 7.056 -5.800 1.00 0.00 H new ATOM 385 N ALA A 30 -1.648 5.240 -2.216 1.00 0.00 N ATOM 386 CA ALA A 30 -0.926 5.853 -1.108 1.00 0.00 C ATOM 387 C ALA A 30 0.293 5.022 -0.721 1.00 0.00 C ATOM 388 O ALA A 30 1.306 5.560 -0.273 1.00 0.00 O ATOM 389 CB ALA A 30 -1.848 6.029 0.089 1.00 0.00 C ATOM 0 H ALA A 30 -2.611 4.983 -2.001 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.577 6.834 -1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.296 6.488 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.685 6.670 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.224 5.056 0.405 1.00 0.00 H new ATOM 395 N HIS A 31 0.188 3.709 -0.896 1.00 0.00 N ATOM 396 CA HIS A 31 1.283 2.804 -0.565 1.00 0.00 C ATOM 397 C HIS A 31 2.436 2.961 -1.552 1.00 0.00 C ATOM 398 O HIS A 31 3.586 2.668 -1.228 1.00 0.00 O ATOM 399 CB HIS A 31 0.793 1.355 -0.562 1.00 0.00 C ATOM 400 CG HIS A 31 1.899 0.348 -0.633 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.562 -0.121 0.482 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.457 -0.281 -1.693 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.481 -0.994 0.110 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.438 -1.109 -1.205 1.00 0.00 N ATOM 0 H HIS A 31 -0.644 3.248 -1.265 1.00 0.00 H new ATOM 0 HA HIS A 31 1.643 3.060 0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.210 1.179 0.342 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.122 1.205 -1.408 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.372 0.162 1.443 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.182 -0.155 -2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.153 -1.524 0.769 1.00 0.00 H new ATOM 412 N GLN A 32 2.118 3.425 -2.756 1.00 0.00 N ATOM 413 CA GLN A 32 3.127 3.619 -3.791 1.00 0.00 C ATOM 414 C GLN A 32 3.844 4.953 -3.607 1.00 0.00 C ATOM 415 O GLN A 32 4.937 5.158 -4.135 1.00 0.00 O ATOM 416 CB GLN A 32 2.485 3.558 -5.178 1.00 0.00 C ATOM 417 CG GLN A 32 2.301 2.143 -5.701 1.00 0.00 C ATOM 418 CD GLN A 32 1.929 2.108 -7.170 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.791 1.960 -8.037 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.640 2.244 -7.459 1.00 0.00 N ATOM 0 H GLN A 32 1.170 3.674 -3.039 1.00 0.00 H new ATOM 0 HA GLN A 32 3.860 2.817 -3.704 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.514 4.052 -5.142 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.102 4.119 -5.880 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.223 1.581 -5.550 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.525 1.644 -5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.041 2.364 -6.709 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.331 2.228 -8.431 1.00 0.00 H new ATOM 429 N ARG A 33 3.222 5.855 -2.856 1.00 0.00 N ATOM 430 CA ARG A 33 3.801 7.170 -2.605 1.00 0.00 C ATOM 431 C ARG A 33 5.146 7.045 -1.895 1.00 0.00 C ATOM 432 O ARG A 33 6.043 7.865 -2.092 1.00 0.00 O ATOM 433 CB ARG A 33 2.845 8.018 -1.764 1.00 0.00 C ATOM 434 CG ARG A 33 1.689 8.603 -2.559 1.00 0.00 C ATOM 435 CD ARG A 33 1.120 9.842 -1.886 1.00 0.00 C ATOM 436 NE ARG A 33 1.942 11.024 -2.130 1.00 0.00 N ATOM 437 CZ ARG A 33 1.840 11.778 -3.219 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.956 11.474 -4.159 1.00 0.00 N ATOM 439 NH2 ARG A 33 2.624 12.838 -3.369 1.00 0.00 N ATOM 0 H ARG A 33 2.318 5.700 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 33 3.961 7.659 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.446 7.406 -0.955 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.405 8.831 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.028 8.857 -3.563 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.905 7.854 -2.667 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.109 10.022 -2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.044 9.669 -0.813 1.00 0.00 H new ATOM 0 HE ARG A 33 2.632 11.285 -1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.352 10.660 -4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.880 12.055 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.306 13.074 -2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.545 13.416 -4.205 1.00 0.00 H new ATOM 453 N THR A 34 5.279 6.013 -1.068 1.00 0.00 N ATOM 454 CA THR A 34 6.513 5.782 -0.327 1.00 0.00 C ATOM 455 C THR A 34 7.430 4.819 -1.074 1.00 0.00 C ATOM 456 O THR A 34 8.308 4.195 -0.478 1.00 0.00 O ATOM 457 CB THR A 34 6.228 5.217 1.077 1.00 0.00 C ATOM 458 OG1 THR A 34 7.429 5.214 1.857 1.00 0.00 O ATOM 459 CG2 THR A 34 5.672 3.804 0.989 1.00 0.00 C ATOM 0 H THR A 34 4.547 5.324 -0.894 1.00 0.00 H new ATOM 0 HA THR A 34 7.008 6.748 -0.228 1.00 0.00 H new ATOM 0 HB THR A 34 5.485 5.854 1.557 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.170 4.870 1.315 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.479 3.426 1.993 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.743 3.813 0.419 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.396 3.159 0.491 1.00 0.00 H new ATOM 467 N HIS A 35 7.221 4.704 -2.382 1.00 0.00 N ATOM 468 CA HIS A 35 8.030 3.818 -3.210 1.00 0.00 C ATOM 469 C HIS A 35 8.823 4.613 -4.242 1.00 0.00 C ATOM 470 O HIS A 35 10.038 4.451 -4.368 1.00 0.00 O ATOM 471 CB HIS A 35 7.142 2.790 -3.913 1.00 0.00 C ATOM 472 CG HIS A 35 6.943 1.532 -3.125 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.983 0.711 -2.742 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.815 0.956 -2.647 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.503 -0.316 -2.064 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.190 -0.191 -1.991 1.00 0.00 N ATOM 0 H HIS A 35 6.498 5.213 -2.891 1.00 0.00 H new ATOM 0 HA HIS A 35 8.733 3.296 -2.561 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.170 3.240 -4.115 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.584 2.539 -4.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.808 1.329 -2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.085 -1.121 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.558 -0.841 -1.524 1.00 0.00 H new