USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.398 K(o=0.4,f=-0.15) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0323) USER MOD Single : A 8 MET CE :methyl -168:sc= 0 (180deg=-0.0859) USER MOD Single : A 9 GLN : amide:sc= 1.27 K(o=1.3,f=-7.8!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -172:sc= -2.18 (180deg=-2.47) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 1.02 (180deg=1) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 1.21 (180deg=0.863) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.737 -4.963 -1.392 1.00 0.00 N ATOM 25 CA TYR A 3 -2.070 -5.143 -1.982 1.00 0.00 C ATOM 26 C TYR A 3 -3.258 -4.406 -1.328 1.00 0.00 C ATOM 27 O TYR A 3 -4.297 -4.999 -1.040 1.00 0.00 O ATOM 28 CB TYR A 3 -2.306 -6.608 -2.378 1.00 0.00 C ATOM 29 CG TYR A 3 -1.628 -7.078 -3.648 1.00 0.00 C ATOM 30 CD1 TYR A 3 -0.482 -7.895 -3.581 1.00 0.00 C ATOM 31 CD2 TYR A 3 -2.227 -6.805 -4.893 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.054 -8.450 -4.760 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.691 -7.361 -6.069 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.554 -8.190 -6.006 1.00 0.00 C ATOM 35 OH TYR A 3 -0.076 -8.756 -7.140 1.00 0.00 O ATOM 0 HA TYR A 3 -2.044 -4.567 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.972 -7.242 -1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.379 -6.765 -2.485 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.015 -8.095 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.098 -6.169 -4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.933 -9.076 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.153 -7.152 -7.023 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.618 -8.467 -7.904 1.00 0.00 H new ATOM 45 N CYS A 4 -3.074 -3.117 -1.033 1.00 0.00 N ATOM 46 CA CYS A 4 -3.926 -2.232 -0.227 1.00 0.00 C ATOM 47 C CYS A 4 -5.452 -2.443 -0.351 1.00 0.00 C ATOM 48 O CYS A 4 -6.160 -2.562 0.653 1.00 0.00 O ATOM 49 CB CYS A 4 -3.534 -0.771 -0.548 1.00 0.00 C ATOM 50 SG CYS A 4 -2.882 -0.343 -2.201 1.00 0.00 S ATOM 0 H CYS A 4 -2.254 -2.620 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.734 -2.489 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.416 -0.154 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.786 -0.468 0.184 1.00 0.00 H new ATOM 55 N GLN A 5 -5.971 -2.520 -1.576 1.00 0.00 N ATOM 56 CA GLN A 5 -7.398 -2.694 -1.870 1.00 0.00 C ATOM 57 C GLN A 5 -7.937 -4.087 -1.473 1.00 0.00 C ATOM 58 O GLN A 5 -9.010 -4.190 -0.868 1.00 0.00 O ATOM 59 CB GLN A 5 -7.581 -2.336 -3.357 1.00 0.00 C ATOM 60 CG GLN A 5 -8.937 -2.686 -3.986 1.00 0.00 C ATOM 61 CD GLN A 5 -8.882 -3.951 -4.828 1.00 0.00 C ATOM 62 OE1 GLN A 5 -9.297 -5.017 -4.389 1.00 0.00 O ATOM 63 NE2 GLN A 5 -8.145 -3.929 -5.918 1.00 0.00 N ATOM 0 H GLN A 5 -5.396 -2.462 -2.417 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.007 -2.030 -1.257 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.418 -1.264 -3.472 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.801 -2.840 -3.927 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.678 -2.811 -3.197 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.271 -1.855 -4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.800 -3.041 -6.283 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.919 -4.800 -6.398 1.00 0.00 H new ATOM 72 N LYS A 6 -7.138 -5.140 -1.697 1.00 0.00 N ATOM 73 CA LYS A 6 -7.407 -6.529 -1.273 1.00 0.00 C ATOM 74 C LYS A 6 -7.228 -6.768 0.229 1.00 0.00 C ATOM 75 O LYS A 6 -8.040 -7.465 0.834 1.00 0.00 O ATOM 76 CB LYS A 6 -6.524 -7.493 -2.083 1.00 0.00 C ATOM 77 CG LYS A 6 -7.102 -7.792 -3.473 1.00 0.00 C ATOM 78 CD LYS A 6 -6.026 -8.356 -4.415 1.00 0.00 C ATOM 79 CE LYS A 6 -6.617 -9.276 -5.489 1.00 0.00 C ATOM 80 NZ LYS A 6 -7.019 -10.589 -4.930 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.253 -5.049 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.461 -6.719 -1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.528 -7.064 -2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.410 -8.426 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.920 -8.506 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.520 -6.880 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.499 -7.532 -4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.289 -8.908 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.483 -8.794 -5.944 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.884 -9.428 -6.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.286 -11.229 -5.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.223 -10.999 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.830 -10.461 -4.291 1.00 0.00 H new ATOM 94 N TRP A 7 -6.237 -6.110 0.835 1.00 0.00 N ATOM 95 CA TRP A 7 -5.894 -6.186 2.268 1.00 0.00 C ATOM 96 C TRP A 7 -6.698 -5.282 3.206 1.00 0.00 C ATOM 97 O TRP A 7 -6.535 -5.367 4.425 1.00 0.00 O ATOM 98 CB TRP A 7 -4.377 -6.003 2.449 1.00 0.00 C ATOM 99 CG TRP A 7 -3.650 -7.296 2.618 1.00 0.00 C ATOM 100 CD1 TRP A 7 -3.405 -7.886 3.808 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.413 -8.336 1.624 1.00 0.00 C ATOM 102 NE1 TRP A 7 -2.910 -9.159 3.613 1.00 0.00 N ATOM 103 CE2 TRP A 7 -2.910 -9.498 2.280 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.604 -8.415 0.231 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.581 -10.670 1.584 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -3.270 -9.581 -0.479 1.00 0.00 C ATOM 107 CH2 TRP A 7 -2.755 -10.705 0.190 1.00 0.00 C ATOM 0 H TRP A 7 -5.620 -5.480 0.322 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.194 -7.185 2.584 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -3.974 -5.476 1.584 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.194 -5.373 3.319 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.572 -7.428 4.772 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.585 -9.771 4.362 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.013 -7.568 -0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.200 -11.532 2.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.410 -9.614 -1.549 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.494 -11.593 -0.366 1.00 0.00 H new ATOM 118 N MET A 8 -7.574 -4.444 2.642 1.00 0.00 N ATOM 119 CA MET A 8 -8.391 -3.458 3.356 1.00 0.00 C ATOM 120 C MET A 8 -7.523 -2.435 4.108 1.00 0.00 C ATOM 121 O MET A 8 -7.496 -2.405 5.334 1.00 0.00 O ATOM 122 CB MET A 8 -9.439 -4.148 4.254 1.00 0.00 C ATOM 123 CG MET A 8 -10.421 -5.040 3.482 1.00 0.00 C ATOM 124 SD MET A 8 -11.094 -6.411 4.458 1.00 0.00 S ATOM 125 CE MET A 8 -9.640 -7.499 4.456 1.00 0.00 C ATOM 0 H MET A 8 -7.740 -4.434 1.636 1.00 0.00 H new ATOM 0 HA MET A 8 -8.950 -2.883 2.618 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.924 -4.752 5.001 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.001 -3.385 4.793 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.246 -4.426 3.120 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.916 -5.445 2.605 1.00 0.00 H new ATOM 0 HE1 MET A 8 -9.923 -8.485 4.824 1.00 0.00 H new ATOM 0 HE2 MET A 8 -9.254 -7.588 3.441 1.00 0.00 H new ATOM 0 HE3 MET A 8 -8.869 -7.078 5.102 1.00 0.00 H new ATOM 135 N GLN A 9 -6.846 -1.567 3.351 1.00 0.00 N ATOM 136 CA GLN A 9 -5.908 -0.504 3.771 1.00 0.00 C ATOM 137 C GLN A 9 -6.442 0.622 4.699 1.00 0.00 C ATOM 138 O GLN A 9 -5.986 1.767 4.607 1.00 0.00 O ATOM 139 CB GLN A 9 -5.313 0.103 2.490 1.00 0.00 C ATOM 140 CG GLN A 9 -6.400 0.752 1.600 1.00 0.00 C ATOM 141 CD GLN A 9 -6.010 2.125 1.081 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.774 2.300 -0.104 1.00 0.00 O ATOM 143 NE2 GLN A 9 -5.766 3.067 1.963 1.00 0.00 N ATOM 0 H GLN A 9 -6.944 -1.586 2.336 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.179 -0.998 4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.567 0.852 2.756 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.798 -0.674 1.925 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.606 0.096 0.754 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.325 0.836 2.171 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.968 2.907 2.950 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.374 3.959 1.661 1.00 0.00 H new ATOM 152 N THR A 10 -7.432 0.334 5.544 1.00 0.00 N ATOM 153 CA THR A 10 -7.912 1.164 6.668 1.00 0.00 C ATOM 154 C THR A 10 -8.116 2.633 6.307 1.00 0.00 C ATOM 155 O THR A 10 -7.448 3.515 6.846 1.00 0.00 O ATOM 156 CB THR A 10 -7.042 0.977 7.916 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.785 -0.398 8.092 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.777 1.444 9.168 1.00 0.00 C ATOM 0 H THR A 10 -7.958 -0.537 5.464 1.00 0.00 H new ATOM 0 HA THR A 10 -8.910 0.798 6.909 1.00 0.00 H new ATOM 0 HB THR A 10 -6.128 1.554 7.777 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.227 -0.527 8.887 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.138 1.301 10.040 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.026 2.501 9.071 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.692 0.865 9.290 1.00 0.00 H new ATOM 166 N CYS A 11 -8.941 2.863 5.285 1.00 0.00 N ATOM 167 CA CYS A 11 -9.110 4.173 4.666 1.00 0.00 C ATOM 168 C CYS A 11 -10.038 5.080 5.492 1.00 0.00 C ATOM 169 O CYS A 11 -10.890 4.600 6.244 1.00 0.00 O ATOM 170 CB CYS A 11 -9.495 4.008 3.195 1.00 0.00 C ATOM 171 SG CYS A 11 -8.508 5.034 2.083 1.00 0.00 S ATOM 0 H CYS A 11 -9.516 2.135 4.861 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.160 4.708 4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.381 2.962 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.549 4.259 3.071 1.00 0.00 H new ATOM 176 N ASP A 12 -9.711 6.367 5.520 1.00 0.00 N ATOM 177 CA ASP A 12 -9.796 7.192 6.730 1.00 0.00 C ATOM 178 C ASP A 12 -9.566 8.660 6.311 1.00 0.00 C ATOM 179 O ASP A 12 -9.308 8.946 5.140 1.00 0.00 O ATOM 180 CB ASP A 12 -8.634 6.719 7.624 1.00 0.00 C ATOM 181 CG ASP A 12 -8.714 7.132 9.084 1.00 0.00 C ATOM 182 OD1 ASP A 12 -7.732 6.834 9.797 1.00 0.00 O ATOM 183 OD2 ASP A 12 -9.705 7.776 9.499 1.00 0.00 O1- ATOM 0 H ASP A 12 -9.377 6.875 4.701 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.754 7.111 7.244 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.583 5.631 7.576 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.702 7.101 7.208 1.00 0.00 H new ATOM 188 N SER A 13 -9.588 9.613 7.247 1.00 0.00 N ATOM 189 CA SER A 13 -9.279 11.026 6.954 1.00 0.00 C ATOM 190 C SER A 13 -7.873 11.238 6.382 1.00 0.00 C ATOM 191 O SER A 13 -7.712 11.918 5.369 1.00 0.00 O ATOM 192 CB SER A 13 -9.455 11.871 8.213 1.00 0.00 C ATOM 193 OG SER A 13 -9.038 13.212 8.016 1.00 0.00 O ATOM 0 H SER A 13 -9.818 9.435 8.225 1.00 0.00 H new ATOM 0 HA SER A 13 -9.982 11.341 6.183 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.502 11.858 8.515 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.883 11.430 9.029 1.00 0.00 H new ATOM 0 HG SER A 13 -9.168 13.720 8.844 1.00 0.00 H new ATOM 199 N GLU A 14 -6.841 10.669 7.011 1.00 0.00 N ATOM 200 CA GLU A 14 -5.434 10.964 6.687 1.00 0.00 C ATOM 201 C GLU A 14 -4.806 9.962 5.694 1.00 0.00 C ATOM 202 O GLU A 14 -3.583 9.841 5.606 1.00 0.00 O ATOM 203 CB GLU A 14 -4.661 11.086 8.010 1.00 0.00 C ATOM 204 CG GLU A 14 -3.348 11.874 7.888 1.00 0.00 C ATOM 205 CD GLU A 14 -2.855 12.461 9.215 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.590 12.477 10.234 1.00 0.00 O ATOM 207 OE2 GLU A 14 -1.707 12.960 9.234 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.953 9.988 7.762 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.378 11.910 6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.298 11.571 8.749 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.441 10.087 8.385 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.578 11.218 7.483 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.486 12.684 7.172 1.00 0.00 H new ATOM 214 N ARG A 15 -5.623 9.169 4.985 1.00 0.00 N ATOM 215 CA ARG A 15 -5.154 8.036 4.171 1.00 0.00 C ATOM 216 C ARG A 15 -5.016 8.323 2.676 1.00 0.00 C ATOM 217 O ARG A 15 -5.982 8.645 1.990 1.00 0.00 O ATOM 218 CB ARG A 15 -6.012 6.792 4.457 1.00 0.00 C ATOM 219 CG ARG A 15 -5.429 6.016 5.650 1.00 0.00 C ATOM 220 CD ARG A 15 -4.377 5.031 5.095 1.00 0.00 C ATOM 221 NE ARG A 15 -3.486 4.698 6.214 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.215 3.489 6.677 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.848 2.403 6.321 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.251 3.371 7.539 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.635 9.296 4.960 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.128 7.842 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.038 7.089 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.044 6.151 3.576 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.973 6.700 6.366 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.216 5.478 6.179 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.855 4.135 4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.818 5.482 4.275 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.029 5.480 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.608 2.455 5.642 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.583 1.503 6.722 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.730 4.196 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.015 2.454 7.917 1.00 0.00 H new ATOM 238 N LYS A 16 -3.825 8.010 2.157 1.00 0.00 N ATOM 239 CA LYS A 16 -3.593 7.690 0.742 1.00 0.00 C ATOM 240 C LYS A 16 -4.415 6.456 0.337 1.00 0.00 C ATOM 241 O LYS A 16 -4.742 5.619 1.181 1.00 0.00 O ATOM 242 CB LYS A 16 -2.083 7.517 0.484 1.00 0.00 C ATOM 243 CG LYS A 16 -1.457 6.295 1.185 1.00 0.00 C ATOM 244 CD LYS A 16 0.067 6.211 0.971 1.00 0.00 C ATOM 245 CE LYS A 16 0.894 6.482 2.236 1.00 0.00 C ATOM 246 NZ LYS A 16 0.710 7.852 2.768 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.975 7.971 2.720 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.932 8.514 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.917 7.430 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.564 8.417 0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.669 6.344 2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.925 5.385 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.316 5.219 0.593 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.355 6.927 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.618 5.760 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.949 6.324 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.293 7.975 3.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.999 8.545 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.291 7.999 3.009 1.00 0.00 H new ATOM 260 N CYS A 17 -4.697 6.318 -0.957 1.00 0.00 N ATOM 261 CA CYS A 17 -5.672 5.362 -1.487 1.00 0.00 C ATOM 262 C CYS A 17 -5.151 4.601 -2.722 1.00 0.00 C ATOM 263 O CYS A 17 -4.558 5.184 -3.629 1.00 0.00 O ATOM 264 CB CYS A 17 -6.976 6.112 -1.769 1.00 0.00 C ATOM 265 SG CYS A 17 -8.296 5.154 -2.552 1.00 0.00 S ATOM 0 H CYS A 17 -4.247 6.877 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.853 4.587 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.354 6.509 -0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.749 6.967 -2.406 1.00 0.00 H new ATOM 270 N CYS A 18 -5.413 3.293 -2.751 1.00 0.00 N ATOM 271 CA CYS A 18 -4.809 2.304 -3.650 1.00 0.00 C ATOM 272 C CYS A 18 -4.988 2.575 -5.162 1.00 0.00 C ATOM 273 O CYS A 18 -4.094 2.272 -5.951 1.00 0.00 O ATOM 274 CB CYS A 18 -5.422 0.945 -3.268 1.00 0.00 C ATOM 275 SG CYS A 18 -4.403 -0.526 -3.548 1.00 0.00 S ATOM 0 H CYS A 18 -6.089 2.871 -2.114 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.728 2.343 -3.514 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.686 0.978 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.351 0.824 -3.825 1.00 0.00 H new ATOM 280 N GLU A 19 -6.138 3.121 -5.586 1.00 0.00 N ATOM 281 CA GLU A 19 -6.491 3.338 -7.006 1.00 0.00 C ATOM 282 C GLU A 19 -7.376 4.593 -7.247 1.00 0.00 C ATOM 283 O GLU A 19 -8.225 4.620 -8.148 1.00 0.00 O ATOM 284 CB GLU A 19 -7.166 2.100 -7.629 1.00 0.00 C ATOM 285 CG GLU A 19 -6.583 0.697 -7.375 1.00 0.00 C ATOM 286 CD GLU A 19 -7.449 -0.391 -8.042 1.00 0.00 C ATOM 287 OE1 GLU A 19 -7.368 -1.577 -7.638 1.00 0.00 O ATOM 288 OE2 GLU A 19 -8.229 -0.078 -8.978 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.866 3.432 -4.942 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.537 3.515 -7.503 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.201 2.088 -7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.189 2.251 -8.708 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.566 0.646 -7.764 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.524 0.513 -6.302 1.00 0.00 H new ATOM 295 N GLY A 20 -7.274 5.613 -6.384 1.00 0.00 N ATOM 296 CA GLY A 20 -8.017 6.882 -6.515 1.00 0.00 C ATOM 297 C GLY A 20 -9.538 6.818 -6.270 1.00 0.00 C ATOM 298 O GLY A 20 -10.245 7.793 -6.538 1.00 0.00 O ATOM 0 H GLY A 20 -6.667 5.584 -5.565 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.589 7.601 -5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.849 7.273 -7.518 1.00 0.00 H new ATOM 302 N MET A 21 -10.051 5.681 -5.799 1.00 0.00 N ATOM 303 CA MET A 21 -11.455 5.453 -5.437 1.00 0.00 C ATOM 304 C MET A 21 -11.853 6.158 -4.120 1.00 0.00 C ATOM 305 O MET A 21 -11.045 6.846 -3.492 1.00 0.00 O ATOM 306 CB MET A 21 -11.692 3.933 -5.361 1.00 0.00 C ATOM 307 CG MET A 21 -10.856 3.265 -4.264 1.00 0.00 C ATOM 308 SD MET A 21 -9.184 2.752 -4.741 1.00 0.00 S ATOM 309 CE MET A 21 -9.451 1.041 -5.254 1.00 0.00 C ATOM 0 H MET A 21 -9.474 4.853 -5.652 1.00 0.00 H new ATOM 0 HA MET A 21 -12.093 5.893 -6.203 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.749 3.742 -5.176 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.450 3.482 -6.323 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.777 3.955 -3.424 1.00 0.00 H new ATOM 0 HG3 MET A 21 -11.396 2.388 -3.907 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.489 0.561 -5.436 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.981 0.504 -4.468 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.044 1.024 -6.168 1.00 0.00 H new ATOM 319 N VAL A 22 -13.106 5.971 -3.691 1.00 0.00 N ATOM 320 CA VAL A 22 -13.615 6.413 -2.380 1.00 0.00 C ATOM 321 C VAL A 22 -12.891 5.675 -1.242 1.00 0.00 C ATOM 322 O VAL A 22 -12.620 4.478 -1.347 1.00 0.00 O ATOM 323 CB VAL A 22 -15.144 6.207 -2.305 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.733 6.601 -0.946 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.863 7.034 -3.382 1.00 0.00 C ATOM 0 H VAL A 22 -13.813 5.498 -4.255 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.413 7.478 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.302 5.140 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.810 6.434 -0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.278 5.995 -0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -15.530 7.655 -0.753 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.938 6.871 -3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.645 8.092 -3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.517 6.726 -4.369 1.00 0.00 H new ATOM 335 N CYS A 23 -12.625 6.392 -0.144 1.00 0.00 N ATOM 336 CA CYS A 23 -11.724 6.016 0.946 1.00 0.00 C ATOM 337 C CYS A 23 -12.475 6.009 2.286 1.00 0.00 C ATOM 338 O CYS A 23 -12.458 6.986 3.035 1.00 0.00 O ATOM 339 CB CYS A 23 -10.532 6.993 0.912 1.00 0.00 C ATOM 340 SG CYS A 23 -9.301 6.890 2.242 1.00 0.00 S ATOM 0 H CYS A 23 -13.059 7.302 0.014 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.345 5.001 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.012 6.851 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -10.932 8.007 0.907 1.00 0.00 H new ATOM 345 N ARG A 24 -13.215 4.927 2.566 1.00 0.00 N ATOM 346 CA ARG A 24 -14.019 4.735 3.792 1.00 0.00 C ATOM 347 C ARG A 24 -13.914 3.297 4.293 1.00 0.00 C ATOM 348 O ARG A 24 -14.419 2.384 3.641 1.00 0.00 O ATOM 349 CB ARG A 24 -15.499 5.108 3.563 1.00 0.00 C ATOM 350 CG ARG A 24 -15.840 6.590 3.775 1.00 0.00 C ATOM 351 CD ARG A 24 -15.668 7.356 2.448 1.00 0.00 C ATOM 352 NE ARG A 24 -15.921 8.770 2.746 1.00 0.00 N ATOM 353 CZ ARG A 24 -15.130 9.575 3.439 1.00 0.00 C ATOM 354 NH1 ARG A 24 -13.955 9.202 3.855 1.00 0.00 N ATOM 355 NH2 ARG A 24 -15.535 10.778 3.734 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.276 4.133 1.928 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.614 5.403 4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.774 4.830 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.116 4.510 4.234 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.864 6.690 4.134 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.191 7.017 4.540 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.664 7.218 2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.365 6.988 1.695 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.787 9.171 2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.616 8.262 3.650 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.373 9.849 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.456 11.095 3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.931 11.403 4.267 1.00 0.00 H new ATOM 369 N LEU A 25 -13.207 3.104 5.411 1.00 0.00 N ATOM 370 CA LEU A 25 -12.738 1.832 5.996 1.00 0.00 C ATOM 371 C LEU A 25 -11.757 1.048 5.098 1.00 0.00 C ATOM 372 O LEU A 25 -10.769 0.485 5.566 1.00 0.00 O ATOM 373 CB LEU A 25 -13.920 0.970 6.494 1.00 0.00 C ATOM 374 CG LEU A 25 -14.729 1.570 7.667 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.751 2.637 7.257 1.00 0.00 C ATOM 376 CD2 LEU A 25 -15.508 0.455 8.367 1.00 0.00 C ATOM 0 H LEU A 25 -12.921 3.898 5.983 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.143 2.104 6.868 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.598 0.796 5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.535 -0.003 6.800 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.990 2.047 8.311 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.271 3.002 8.143 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.236 3.466 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.473 2.203 6.565 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -16.080 0.875 9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.189 -0.014 7.657 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.811 -0.291 8.749 1.00 0.00 H new ATOM 388 N TRP A 26 -11.914 1.141 3.784 1.00 0.00 N ATOM 389 CA TRP A 26 -11.029 0.641 2.741 1.00 0.00 C ATOM 390 C TRP A 26 -11.127 1.498 1.467 1.00 0.00 C ATOM 391 O TRP A 26 -11.884 2.465 1.415 1.00 0.00 O ATOM 392 CB TRP A 26 -11.300 -0.856 2.486 1.00 0.00 C ATOM 393 CG TRP A 26 -12.661 -1.388 2.841 1.00 0.00 C ATOM 394 CD1 TRP A 26 -12.932 -2.178 3.906 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.976 -0.986 2.325 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.284 -2.424 3.974 1.00 0.00 N ATOM 397 CE2 TRP A 26 -14.984 -1.689 3.052 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.428 -0.048 1.371 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.355 -1.522 2.816 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.803 0.163 1.159 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.766 -0.584 1.859 1.00 0.00 C ATOM 0 H TRP A 26 -12.731 1.606 3.388 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.996 0.727 3.079 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.128 -1.053 1.428 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.559 -1.431 3.042 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.197 -2.559 4.599 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.714 -3.075 4.631 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.708 0.515 0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.082 -2.105 3.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.123 0.910 0.448 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.817 -0.436 1.661 1.00 0.00 H new ATOM 412 N CYS A 27 -10.364 1.122 0.442 1.00 0.00 N ATOM 413 CA CYS A 27 -10.426 1.676 -0.906 1.00 0.00 C ATOM 414 C CYS A 27 -10.653 0.509 -1.876 1.00 0.00 C ATOM 415 O CYS A 27 -9.756 -0.313 -2.050 1.00 0.00 O ATOM 416 CB CYS A 27 -9.139 2.477 -1.194 1.00 0.00 C ATOM 417 SG CYS A 27 -9.350 4.269 -1.046 1.00 0.00 S ATOM 0 H CYS A 27 -9.657 0.393 0.534 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.250 2.379 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.358 2.154 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.793 2.243 -2.201 1.00 0.00 H new ATOM 422 N LYS A 28 -11.862 0.380 -2.444 1.00 0.00 N ATOM 423 CA LYS A 28 -12.227 -0.613 -3.479 1.00 0.00 C ATOM 424 C LYS A 28 -12.611 0.084 -4.790 1.00 0.00 C ATOM 425 O LYS A 28 -13.224 1.147 -4.751 1.00 0.00 O ATOM 426 CB LYS A 28 -13.359 -1.535 -2.989 1.00 0.00 C ATOM 427 CG LYS A 28 -12.912 -2.739 -2.141 1.00 0.00 C ATOM 428 CD LYS A 28 -12.272 -2.384 -0.791 1.00 0.00 C ATOM 429 CE LYS A 28 -12.392 -3.511 0.244 1.00 0.00 C ATOM 430 NZ LYS A 28 -11.756 -4.767 -0.211 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.644 0.984 -2.189 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.353 -1.236 -3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.060 -0.941 -2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.903 -1.906 -3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.777 -3.376 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.199 -3.327 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.219 -2.150 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.744 -1.484 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.931 -3.192 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.445 -3.696 0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.804 -5.476 0.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.255 -5.125 -1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.761 -4.585 -0.452 1.00 0.00 H new ATOM 444 N LYS A 29 -12.230 -0.477 -5.948 1.00 0.00 N ATOM 445 CA LYS A 29 -12.506 0.117 -7.274 1.00 0.00 C ATOM 446 C LYS A 29 -14.023 0.282 -7.428 1.00 0.00 C ATOM 447 O LYS A 29 -14.754 -0.710 -7.367 1.00 0.00 O ATOM 448 CB LYS A 29 -11.866 -0.742 -8.389 1.00 0.00 C ATOM 449 CG LYS A 29 -12.199 -0.289 -9.824 1.00 0.00 C ATOM 450 CD LYS A 29 -11.880 -1.330 -10.916 1.00 0.00 C ATOM 451 CE LYS A 29 -10.517 -1.183 -11.613 1.00 0.00 C ATOM 452 NZ LYS A 29 -9.387 -1.759 -10.853 1.00 0.00 N1+ ATOM 0 H LYS A 29 -11.720 -1.359 -5.996 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.054 1.105 -7.361 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.784 -0.731 -8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.191 -1.775 -8.264 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.259 -0.041 -9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.646 0.625 -10.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.932 -2.323 -10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.661 -1.281 -11.675 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.567 -1.663 -12.590 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.322 -0.125 -11.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.566 -1.869 -11.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.138 -1.125 -10.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.661 -2.688 -10.475 1.00 0.00 H new ATOM 466 N LYS A 30 -14.495 1.527 -7.522 1.00 0.00 N ATOM 467 CA LYS A 30 -15.915 1.890 -7.456 1.00 0.00 C ATOM 468 C LYS A 30 -16.139 3.152 -8.293 1.00 0.00 C ATOM 469 O LYS A 30 -15.833 4.264 -7.860 1.00 0.00 O ATOM 470 CB LYS A 30 -16.345 2.013 -5.976 1.00 0.00 C ATOM 471 CG LYS A 30 -17.863 1.905 -5.746 1.00 0.00 C ATOM 472 CD LYS A 30 -18.653 3.116 -6.251 1.00 0.00 C ATOM 473 CE LYS A 30 -20.144 2.978 -5.941 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.839 4.239 -6.264 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.884 2.334 -7.650 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.554 1.118 -7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.846 1.235 -5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.998 2.970 -5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.233 1.008 -6.243 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.051 1.779 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.266 4.024 -5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.512 3.222 -7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.571 2.158 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.285 2.733 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.852 4.141 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.439 5.012 -5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.716 4.454 -7.274 1.00 0.00 H new ATOM 488 N LEU A 31 -16.561 2.942 -9.535 1.00 0.00 N ATOM 489 CA LEU A 31 -16.555 3.892 -10.651 1.00 0.00 C ATOM 490 C LEU A 31 -17.489 3.368 -11.751 1.00 0.00 C ATOM 491 O LEU A 31 -17.517 2.167 -12.013 1.00 0.00 O ATOM 492 CB LEU A 31 -15.092 4.057 -11.130 1.00 0.00 C ATOM 493 CG LEU A 31 -14.883 4.559 -12.575 1.00 0.00 C ATOM 494 CD1 LEU A 31 -13.707 5.533 -12.641 1.00 0.00 C ATOM 495 CD2 LEU A 31 -14.614 3.411 -13.551 1.00 0.00 C ATOM 0 H LEU A 31 -16.945 2.039 -9.812 1.00 0.00 H new ATOM 0 HA LEU A 31 -16.925 4.874 -10.357 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -14.590 4.749 -10.454 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -14.591 3.094 -11.030 1.00 0.00 H new ATOM 0 HG LEU A 31 -15.807 5.059 -12.866 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.576 5.876 -13.667 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.906 6.388 -11.996 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.799 5.030 -12.307 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.473 3.812 -14.555 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.715 2.876 -13.245 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.462 2.726 -13.550 1.00 0.00 H new