USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 160 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 141:sc= -2.22 (180deg=-3.37!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 135:sc= -1.25 (180deg=-4.35!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.104 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.778 3.363 -8.674 1.00 0.00 N ATOM 72 CA CYS A 5 3.453 3.908 -8.405 1.00 0.00 C ATOM 73 C CYS A 5 3.352 4.409 -6.967 1.00 0.00 C ATOM 74 O CYS A 5 4.356 4.508 -6.262 1.00 0.00 O ATOM 75 CB CYS A 5 2.380 2.848 -8.663 1.00 0.00 C ATOM 76 SG CYS A 5 2.637 1.887 -10.190 1.00 0.00 S ATOM 0 HA CYS A 5 3.291 4.751 -9.077 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.350 2.163 -7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.407 3.336 -8.713 1.00 0.00 H new ATOM 81 N TRP A 6 2.135 4.724 -6.541 1.00 0.00 N ATOM 82 CA TRP A 6 1.902 5.215 -5.187 1.00 0.00 C ATOM 83 C TRP A 6 0.466 4.948 -4.750 1.00 0.00 C ATOM 84 O TRP A 6 0.224 4.464 -3.644 1.00 0.00 O ATOM 85 CB TRP A 6 2.203 6.713 -5.107 1.00 0.00 C ATOM 86 CG TRP A 6 2.989 7.097 -3.890 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.327 7.367 -3.831 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.487 7.251 -2.559 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.686 7.680 -2.542 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.575 7.617 -1.743 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.224 7.118 -1.976 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.436 7.849 -0.377 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.088 7.348 -0.621 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.188 7.711 0.167 1.00 0.00 C ATOM 0 H TRP A 6 1.294 4.649 -7.113 1.00 0.00 H new ATOM 0 HA TRP A 6 2.572 4.680 -4.513 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.756 7.013 -5.997 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.264 7.266 -5.113 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.003 7.339 -4.673 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.627 7.920 -2.231 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.369 6.840 -2.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.283 8.128 0.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.116 7.246 -0.161 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.048 7.885 1.224 1.00 0.00 H new ATOM 105 N TYR A 7 -0.482 5.265 -5.624 1.00 0.00 N ATOM 106 CA TYR A 7 -1.895 5.061 -5.326 1.00 0.00 C ATOM 107 C TYR A 7 -2.754 5.313 -6.562 1.00 0.00 C ATOM 108 O TYR A 7 -2.244 5.414 -7.678 1.00 0.00 O ATOM 109 CB TYR A 7 -2.336 5.983 -4.188 1.00 0.00 C ATOM 110 CG TYR A 7 -3.211 5.300 -3.161 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.750 4.203 -2.445 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.500 5.753 -2.907 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.546 3.576 -1.506 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.303 5.134 -1.969 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.822 4.045 -1.271 1.00 0.00 C ATOM 116 OH TYR A 7 -5.618 3.424 -0.336 1.00 0.00 O ATOM 0 H TYR A 7 -0.298 5.664 -6.544 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.029 4.024 -5.017 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.452 6.383 -3.692 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.877 6.831 -4.608 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.751 3.833 -2.625 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.881 6.604 -3.453 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.172 2.723 -0.959 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.302 5.500 -1.783 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.485 3.878 -0.291 1.00 0.00 H new ATOM 126 N THR A 8 -4.063 5.414 -6.354 1.00 0.00 N ATOM 127 CA THR A 8 -4.995 5.653 -7.449 1.00 0.00 C ATOM 128 C THR A 8 -5.373 7.127 -7.537 1.00 0.00 C ATOM 129 O THR A 8 -6.440 7.476 -8.043 1.00 0.00 O ATOM 130 CB THR A 8 -6.277 4.815 -7.289 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.951 3.511 -6.795 1.00 0.00 O ATOM 132 CG2 THR A 8 -7.011 4.691 -8.615 1.00 0.00 C ATOM 0 H THR A 8 -4.502 5.334 -5.437 1.00 0.00 H new ATOM 0 HA THR A 8 -4.487 5.355 -8.366 1.00 0.00 H new ATOM 0 HB THR A 8 -6.929 5.321 -6.577 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.772 2.985 -6.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.913 4.095 -8.477 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.283 5.683 -8.974 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.364 4.206 -9.345 1.00 0.00 H new ATOM 140 N LEU A 9 -4.492 7.990 -7.041 1.00 0.00 N ATOM 141 CA LEU A 9 -4.733 9.428 -7.065 1.00 0.00 C ATOM 142 C LEU A 9 -4.671 9.968 -8.490 1.00 0.00 C ATOM 143 O LEU A 9 -5.302 10.974 -8.811 1.00 0.00 O ATOM 144 CB LEU A 9 -3.709 10.151 -6.189 1.00 0.00 C ATOM 145 CG LEU A 9 -4.144 10.451 -4.754 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.064 9.196 -3.899 1.00 0.00 C ATOM 147 CD2 LEU A 9 -3.290 11.560 -4.158 1.00 0.00 C ATOM 0 H LEU A 9 -3.605 7.718 -6.618 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.733 9.610 -6.671 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.801 9.548 -6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.448 11.092 -6.672 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.180 10.788 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.377 9.429 -2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.719 8.430 -4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.038 8.828 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.614 11.760 -3.137 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.245 11.252 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.399 12.464 -4.757 1.00 0.00 H new ATOM 159 N ALA A 10 -3.908 9.290 -9.341 1.00 0.00 N ATOM 160 CA ALA A 10 -3.768 9.699 -10.733 1.00 0.00 C ATOM 161 C ALA A 10 -3.070 11.050 -10.841 1.00 0.00 C ATOM 162 O ALA A 10 -3.649 12.022 -11.326 1.00 0.00 O ATOM 163 CB ALA A 10 -5.130 9.751 -11.408 1.00 0.00 C ATOM 0 H ALA A 10 -3.378 8.455 -9.091 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.151 8.959 -11.242 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.010 10.058 -12.447 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.592 8.764 -11.372 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.766 10.468 -10.889 1.00 0.00 H new ATOM 169 N MET A 11 -1.822 11.104 -10.385 1.00 0.00 N ATOM 170 CA MET A 11 -1.045 12.338 -10.431 1.00 0.00 C ATOM 171 C MET A 11 -1.053 12.933 -11.835 1.00 0.00 C ATOM 172 O MET A 11 -1.669 13.972 -12.077 1.00 0.00 O ATOM 173 CB MET A 11 0.394 12.076 -9.984 1.00 0.00 C ATOM 174 CG MET A 11 0.497 11.461 -8.597 1.00 0.00 C ATOM 175 SD MET A 11 0.376 12.689 -7.282 1.00 0.00 S ATOM 176 CE MET A 11 -0.951 11.999 -6.297 1.00 0.00 C ATOM 0 H MET A 11 -1.328 10.309 -9.980 1.00 0.00 H new ATOM 0 HA MET A 11 -1.505 13.054 -9.750 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.874 11.413 -10.703 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.947 13.015 -9.998 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.294 10.721 -8.472 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.446 10.931 -8.508 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.730 12.140 -5.239 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.886 12.502 -6.543 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.046 10.934 -6.509 1.00 0.00 H new ATOM 186 N CYS A 12 -0.366 12.270 -12.759 1.00 0.00 N ATOM 187 CA CYS A 12 -0.293 12.733 -14.139 1.00 0.00 C ATOM 188 C CYS A 12 -1.689 12.907 -14.729 1.00 0.00 C ATOM 189 O CYS A 12 -2.642 12.260 -14.296 1.00 0.00 O ATOM 190 CB CYS A 12 0.513 11.748 -14.988 1.00 0.00 C ATOM 191 SG CYS A 12 -0.341 10.171 -15.308 1.00 0.00 S ATOM 0 H CYS A 12 0.149 11.409 -12.576 1.00 0.00 H new ATOM 0 HA CYS A 12 0.208 13.701 -14.145 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.754 12.219 -15.941 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.459 11.542 -14.487 1.00 0.00 H new ATOM 196 N GLY A 13 -1.802 13.785 -15.721 1.00 0.00 N ATOM 197 CA GLY A 13 -3.085 14.028 -16.355 1.00 0.00 C ATOM 198 C GLY A 13 -3.803 15.227 -15.769 1.00 0.00 C ATOM 199 O GLY A 13 -4.663 15.822 -16.418 1.00 0.00 O ATOM 0 H GLY A 13 -1.028 14.332 -16.097 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.935 14.184 -17.423 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.713 13.144 -16.247 1.00 0.00 H new ATOM 203 N ALA A 14 -3.452 15.582 -14.537 1.00 0.00 N ATOM 204 CA ALA A 14 -4.069 16.717 -13.864 1.00 0.00 C ATOM 205 C ALA A 14 -3.106 17.897 -13.784 1.00 0.00 C ATOM 206 O ALA A 14 -3.233 18.757 -12.912 1.00 0.00 O ATOM 207 CB ALA A 14 -4.533 16.317 -12.471 1.00 0.00 C ATOM 0 H ALA A 14 -2.743 15.099 -13.985 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.935 17.027 -14.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.992 17.175 -11.980 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.262 15.510 -12.548 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.678 15.979 -11.886 1.00 0.00 H new ATOM 213 N GLY A 15 -2.142 17.932 -14.699 1.00 0.00 N ATOM 214 CA GLY A 15 -1.171 19.011 -14.713 1.00 0.00 C ATOM 215 C GLY A 15 0.109 18.649 -13.986 1.00 0.00 C ATOM 216 O GLY A 15 0.946 19.512 -13.723 1.00 0.00 O ATOM 0 H GLY A 15 -2.016 17.233 -15.431 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.937 19.272 -15.745 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.609 19.896 -14.252 1.00 0.00 H new ATOM 220 N TYR A 16 0.260 17.370 -13.660 1.00 0.00 N ATOM 221 CA TYR A 16 1.445 16.896 -12.955 1.00 0.00 C ATOM 222 C TYR A 16 2.553 16.530 -13.938 1.00 0.00 C ATOM 223 O TYR A 16 3.737 16.573 -13.601 1.00 0.00 O ATOM 224 CB TYR A 16 1.098 15.686 -12.087 1.00 0.00 C ATOM 225 CG TYR A 16 0.797 16.040 -10.648 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.247 16.898 -10.326 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.557 15.515 -9.609 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.525 17.224 -9.013 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.286 15.835 -8.293 1.00 0.00 C ATOM 230 CZ TYR A 16 0.244 16.690 -8.000 1.00 0.00 C ATOM 231 OH TYR A 16 -0.030 17.012 -6.690 1.00 0.00 O ATOM 0 H TYR A 16 -0.423 16.643 -13.873 1.00 0.00 H new ATOM 0 HA TYR A 16 1.803 17.703 -12.315 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.234 15.178 -12.516 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.929 14.981 -12.113 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.852 17.317 -11.116 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.374 14.845 -9.835 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.340 17.893 -8.781 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.886 15.418 -7.498 1.00 0.00 H new ATOM 0 HH TYR A 16 0.603 16.551 -6.101 1.00 0.00 H new ATOM 241 N ASP A 17 2.161 16.171 -15.155 1.00 0.00 N ATOM 242 CA ASP A 17 3.119 15.799 -16.189 1.00 0.00 C ATOM 243 C ASP A 17 2.894 16.615 -17.458 1.00 0.00 C ATOM 244 O ASP A 17 2.067 17.527 -17.483 1.00 0.00 O ATOM 245 CB ASP A 17 3.009 14.306 -16.502 1.00 0.00 C ATOM 246 CG ASP A 17 3.351 13.437 -15.308 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.752 13.645 -14.233 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.218 12.549 -15.448 1.00 0.00 O ATOM 0 H ASP A 17 1.185 16.130 -15.450 1.00 0.00 H new ATOM 0 HA ASP A 17 4.121 16.012 -15.815 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.995 14.081 -16.833 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.676 14.061 -17.329 1.00 0.00 H new ATOM 253 N SER A 18 3.637 16.283 -18.509 1.00 0.00 N ATOM 254 CA SER A 18 3.523 16.989 -19.780 1.00 0.00 C ATOM 255 C SER A 18 2.383 16.417 -20.618 1.00 0.00 C ATOM 256 O SER A 18 2.683 15.444 -21.308 1.00 0.00 O ATOM 257 CB SER A 18 4.837 16.899 -20.557 1.00 0.00 C ATOM 258 OG SER A 18 5.812 17.771 -20.013 1.00 0.00 O ATOM 0 H SER A 18 4.324 15.529 -18.505 1.00 0.00 H new ATOM 0 HA SER A 18 3.306 18.036 -19.568 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.208 15.874 -20.533 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.663 17.151 -21.603 1.00 0.00 H new ATOM 0 HG SER A 18 6.643 17.693 -20.526 1.00 0.00 H new ATOM 263 N GLY A 19 1.246 16.453 -19.901 1.00 0.00 N ATOM 264 CA GLY A 19 0.297 15.356 -19.945 1.00 0.00 C ATOM 265 C GLY A 19 0.914 14.076 -20.472 1.00 0.00 C ATOM 266 O GLY A 19 0.712 13.710 -21.630 1.00 0.00 O ATOM 0 H GLY A 19 0.975 17.226 -19.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.097 15.180 -18.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.547 15.635 -20.576 1.00 0.00 H new ATOM 270 N THR A 20 1.671 13.391 -19.620 1.00 0.00 N ATOM 271 CA THR A 20 2.323 12.146 -20.006 1.00 0.00 C ATOM 272 C THR A 20 2.530 11.237 -18.801 1.00 0.00 C ATOM 273 O THR A 20 2.903 11.696 -17.721 1.00 0.00 O ATOM 274 CB THR A 20 3.684 12.409 -20.677 1.00 0.00 C ATOM 275 OG1 THR A 20 4.155 11.217 -21.315 1.00 0.00 O ATOM 276 CG2 THR A 20 4.708 12.881 -19.655 1.00 0.00 C ATOM 0 H THR A 20 1.848 13.678 -18.657 1.00 0.00 H new ATOM 0 HA THR A 20 1.664 11.653 -20.720 1.00 0.00 H new ATOM 0 HB THR A 20 3.551 13.192 -21.424 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.020 11.394 -21.741 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.662 13.060 -20.152 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.361 13.804 -19.192 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.836 12.117 -18.889 1.00 0.00 H new ATOM 284 N CYS A 21 2.286 9.944 -18.991 1.00 0.00 N ATOM 285 CA CYS A 21 2.445 8.969 -17.919 1.00 0.00 C ATOM 286 C CYS A 21 3.338 7.814 -18.364 1.00 0.00 C ATOM 287 O CYS A 21 3.889 7.830 -19.464 1.00 0.00 O ATOM 288 CB CYS A 21 1.081 8.434 -17.481 1.00 0.00 C ATOM 289 SG CYS A 21 -0.181 9.726 -17.238 1.00 0.00 S ATOM 0 H CYS A 21 1.977 9.547 -19.879 1.00 0.00 H new ATOM 0 HA CYS A 21 2.919 9.468 -17.074 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.723 7.727 -18.229 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.202 7.879 -16.550 1.00 0.00 H new ATOM 294 N ASP A 22 3.475 6.814 -17.500 1.00 0.00 N ATOM 295 CA ASP A 22 4.299 5.650 -17.803 1.00 0.00 C ATOM 296 C ASP A 22 3.841 4.436 -17.001 1.00 0.00 C ATOM 297 O ASP A 22 3.200 3.532 -17.536 1.00 0.00 O ATOM 298 CB ASP A 22 5.770 5.948 -17.506 1.00 0.00 C ATOM 299 CG ASP A 22 6.597 6.097 -18.768 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.003 5.062 -19.336 1.00 0.00 O ATOM 301 OD2 ASP A 22 6.839 7.248 -19.187 1.00 0.00 O ATOM 0 H ASP A 22 3.026 6.786 -16.585 1.00 0.00 H new ATOM 0 HA ASP A 22 4.189 5.424 -18.864 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.841 6.863 -16.919 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.184 5.145 -16.896 1.00 0.00 H new ATOM 306 N TYR A 23 4.176 4.423 -15.715 1.00 0.00 N ATOM 307 CA TYR A 23 3.802 3.318 -14.840 1.00 0.00 C ATOM 308 C TYR A 23 2.286 3.230 -14.691 1.00 0.00 C ATOM 309 O TYR A 23 1.740 2.164 -14.406 1.00 0.00 O ATOM 310 CB TYR A 23 4.451 3.487 -13.465 1.00 0.00 C ATOM 311 CG TYR A 23 5.909 3.884 -13.528 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.832 3.103 -14.212 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.362 5.040 -12.905 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.165 3.461 -14.272 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.693 5.406 -12.961 1.00 0.00 C ATOM 316 CZ TYR A 23 8.591 4.613 -13.645 1.00 0.00 C ATOM 317 OH TYR A 23 9.917 4.974 -13.704 1.00 0.00 O ATOM 0 H TYR A 23 4.705 5.164 -15.256 1.00 0.00 H new ATOM 0 HA TYR A 23 4.159 2.393 -15.292 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.901 4.242 -12.904 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.361 2.552 -12.913 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.502 2.201 -14.705 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.662 5.663 -12.368 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.870 2.842 -14.807 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.029 6.308 -12.472 1.00 0.00 H new ATOM 0 HH TYR A 23 10.050 5.811 -13.212 1.00 0.00 H new ATOM 327 N MET A 24 1.612 4.358 -14.888 1.00 0.00 N ATOM 328 CA MET A 24 0.159 4.409 -14.778 1.00 0.00 C ATOM 329 C MET A 24 -0.497 3.523 -15.832 1.00 0.00 C ATOM 330 O MET A 24 -1.442 2.790 -15.540 1.00 0.00 O ATOM 331 CB MET A 24 -0.335 5.849 -14.926 1.00 0.00 C ATOM 332 CG MET A 24 -0.041 6.720 -13.716 1.00 0.00 C ATOM 333 SD MET A 24 1.573 7.519 -13.811 1.00 0.00 S ATOM 334 CE MET A 24 2.543 6.448 -12.752 1.00 0.00 C ATOM 0 H MET A 24 2.049 5.249 -15.125 1.00 0.00 H new ATOM 0 HA MET A 24 -0.119 4.037 -13.792 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.129 6.295 -15.806 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.410 5.839 -15.103 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.815 7.482 -13.625 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.088 6.110 -12.814 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.497 6.229 -13.232 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.722 6.944 -11.798 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.001 5.518 -12.581 1.00 0.00 H new ATOM 344 N TYR A 25 0.009 3.595 -17.058 1.00 0.00 N ATOM 345 CA TYR A 25 -0.530 2.801 -18.156 1.00 0.00 C ATOM 346 C TYR A 25 -0.266 1.315 -17.934 1.00 0.00 C ATOM 347 O TYR A 25 -0.804 0.465 -18.644 1.00 0.00 O ATOM 348 CB TYR A 25 0.084 3.247 -19.484 1.00 0.00 C ATOM 349 CG TYR A 25 -0.535 4.507 -20.045 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.566 5.680 -19.301 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.089 4.525 -21.319 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.131 6.833 -19.809 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.655 5.674 -21.836 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.674 6.826 -21.077 1.00 0.00 C ATOM 355 OH TYR A 25 -2.237 7.973 -21.587 1.00 0.00 O ATOM 0 H TYR A 25 0.792 4.195 -17.317 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.608 2.959 -18.191 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.153 3.409 -19.344 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.024 2.444 -20.213 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.141 5.690 -18.308 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.077 3.625 -21.916 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.148 7.736 -19.216 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.080 5.671 -22.829 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.572 7.799 -22.491 1.00 0.00 H new ATOM 365 N SER A 26 0.565 1.010 -16.943 1.00 0.00 N ATOM 366 CA SER A 26 0.903 -0.373 -16.628 1.00 0.00 C ATOM 367 C SER A 26 -0.126 -0.982 -15.681 1.00 0.00 C ATOM 368 O SER A 26 0.193 -1.864 -14.882 1.00 0.00 O ATOM 369 CB SER A 26 2.297 -0.450 -16.001 1.00 0.00 C ATOM 370 OG SER A 26 2.825 -1.762 -16.091 1.00 0.00 O ATOM 0 H SER A 26 1.017 1.702 -16.344 1.00 0.00 H new ATOM 0 HA SER A 26 0.898 -0.942 -17.557 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.965 0.249 -16.504 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.246 -0.146 -14.955 1.00 0.00 H new ATOM 0 HG SER A 26 2.179 -2.400 -15.723 1.00 0.00 H new ATOM 376 N HIS A 27 -1.363 -0.506 -15.776 1.00 0.00 N ATOM 377 CA HIS A 27 -2.442 -1.003 -14.929 1.00 0.00 C ATOM 378 C HIS A 27 -2.070 -0.887 -13.453 1.00 0.00 C ATOM 379 O HIS A 27 -2.148 -1.861 -12.704 1.00 0.00 O ATOM 380 CB HIS A 27 -2.760 -2.458 -15.273 1.00 0.00 C ATOM 381 CG HIS A 27 -3.704 -2.607 -16.427 1.00 0.00 C ATOM 382 ND1 HIS A 27 -5.027 -2.222 -16.372 1.00 0.00 N ATOM 383 CD2 HIS A 27 -3.509 -3.102 -17.672 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.605 -2.475 -17.532 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.706 -3.009 -18.338 1.00 0.00 N ATOM 0 H HIS A 27 -1.644 0.224 -16.431 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.326 -0.393 -15.113 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.831 -2.980 -15.504 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.190 -2.945 -14.397 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.585 -3.496 -18.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.638 -2.278 -17.779 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.874 -3.305 -19.300 1.00 0.00 H new ATOM 393 N CYS A 28 -1.666 0.310 -13.042 1.00 0.00 N ATOM 394 CA CYS A 28 -1.282 0.554 -11.657 1.00 0.00 C ATOM 395 C CYS A 28 -2.216 1.569 -11.004 1.00 0.00 C ATOM 396 O CYS A 28 -2.278 1.673 -9.779 1.00 0.00 O ATOM 397 CB CYS A 28 0.162 1.055 -11.587 1.00 0.00 C ATOM 398 SG CYS A 28 1.088 0.455 -10.138 1.00 0.00 S ATOM 0 H CYS A 28 -1.596 1.127 -13.649 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.360 -0.388 -11.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.686 0.748 -12.492 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.157 2.145 -11.576 1.00 0.00 H new ATOM 403 N PHE A 29 -2.940 2.316 -11.831 1.00 0.00 N ATOM 404 CA PHE A 29 -3.870 3.323 -11.335 1.00 0.00 C ATOM 405 C PHE A 29 -5.300 2.997 -11.755 1.00 0.00 C ATOM 406 O PHE A 29 -6.259 3.401 -11.099 1.00 0.00 O ATOM 407 CB PHE A 29 -3.478 4.709 -11.852 1.00 0.00 C ATOM 408 CG PHE A 29 -2.334 5.328 -11.100 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.121 4.666 -10.991 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.471 6.571 -10.504 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.066 5.232 -10.300 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.419 7.142 -9.812 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.216 6.472 -9.710 1.00 0.00 C ATOM 0 H PHE A 29 -2.900 2.243 -12.848 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.821 3.322 -10.246 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.211 4.633 -12.906 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.343 5.369 -11.790 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.999 3.697 -11.451 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.410 7.100 -10.581 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.874 4.706 -10.222 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.538 8.112 -9.351 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.607 6.917 -9.170 1.00 0.00 H new ATOM 423 N GLY A 30 -5.435 2.263 -12.856 1.00 0.00 N ATOM 424 CA GLY A 30 -6.750 1.896 -13.346 1.00 0.00 C ATOM 425 C GLY A 30 -7.363 2.970 -14.222 1.00 0.00 C ATOM 426 O GLY A 30 -8.583 3.134 -14.254 1.00 0.00 O ATOM 0 H GLY A 30 -4.657 1.916 -13.417 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.677 0.967 -13.912 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.409 1.702 -12.499 1.00 0.00 H new