USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 14 CYS SG : rot -158:sc= 0.132 USER MOD Set 1.2: A 17 CYS SG : rot -99:sc= -7.11! USER MOD Set 1.3: A 21 ASN : amide:sc= -7.53! C(o=-16!,f=-17!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 0.536 USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -2.17 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -50:sc= 0.503 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.131 -12.752 1.754 1.00 0.00 N ATOM 101 CA TYR A 11 -1.569 -12.426 0.402 1.00 0.00 C ATOM 102 C TYR A 11 -2.688 -11.389 0.427 1.00 0.00 C ATOM 103 O TYR A 11 -3.387 -11.238 1.429 1.00 0.00 O ATOM 104 CB TYR A 11 -2.045 -13.688 -0.320 1.00 0.00 C ATOM 105 CG TYR A 11 -3.241 -14.344 0.331 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.098 -15.100 1.489 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.513 -14.210 -0.211 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.188 -15.702 2.087 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.608 -14.808 0.381 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.441 -15.553 1.530 1.00 0.00 C ATOM 111 OH TYR A 11 -6.530 -16.151 2.123 1.00 0.00 O ATOM 0 HA TYR A 11 -0.720 -12.005 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.296 -13.434 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.225 -14.405 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.119 -15.219 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.648 -13.628 -1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.060 -16.286 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.590 -14.693 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.337 -15.947 1.606 1.00 0.00 H new ATOM 121 N TRP A 12 -2.851 -10.678 -0.682 1.00 0.00 N ATOM 122 CA TRP A 12 -3.885 -9.655 -0.789 1.00 0.00 C ATOM 123 C TRP A 12 -4.704 -9.839 -2.063 1.00 0.00 C ATOM 124 O TRP A 12 -4.155 -9.873 -3.164 1.00 0.00 O ATOM 125 CB TRP A 12 -3.256 -8.261 -0.770 1.00 0.00 C ATOM 126 CG TRP A 12 -2.231 -8.057 -1.843 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.951 -8.532 -1.855 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.399 -7.322 -3.061 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.313 -8.137 -3.006 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.180 -7.395 -3.763 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.461 -6.612 -3.627 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.997 -6.783 -5.000 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.277 -6.005 -4.855 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.053 -6.094 -5.531 1.00 0.00 C ATOM 0 H TRP A 12 -2.281 -10.791 -1.520 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.552 -9.757 0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.042 -7.514 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.792 -8.093 0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.505 -9.130 -1.074 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.650 -8.360 -3.256 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.409 -6.539 -3.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.054 -6.850 -5.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.091 -5.453 -5.301 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.941 -5.609 -6.490 1.00 0.00 H new ATOM 145 N ASP A 13 -6.017 -9.957 -1.904 1.00 0.00 N ATOM 146 CA ASP A 13 -6.911 -10.137 -3.042 1.00 0.00 C ATOM 147 C ASP A 13 -7.210 -8.801 -3.715 1.00 0.00 C ATOM 148 O ASP A 13 -7.735 -7.881 -3.086 1.00 0.00 O ATOM 149 CB ASP A 13 -8.215 -10.799 -2.594 1.00 0.00 C ATOM 150 CG ASP A 13 -9.255 -9.789 -2.152 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.947 -8.972 -1.259 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.379 -9.816 -2.698 1.00 0.00 O ATOM 0 H ASP A 13 -6.486 -9.931 -0.999 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.413 -10.784 -3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.617 -11.395 -3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.007 -11.485 -1.773 1.00 0.00 H new ATOM 157 N CYS A 14 -6.871 -8.700 -4.996 1.00 0.00 N ATOM 158 CA CYS A 14 -7.101 -7.476 -5.754 1.00 0.00 C ATOM 159 C CYS A 14 -8.582 -7.109 -5.759 1.00 0.00 C ATOM 160 O CYS A 14 -9.437 -7.933 -5.433 1.00 0.00 O ATOM 161 CB CYS A 14 -6.600 -7.639 -7.190 1.00 0.00 C ATOM 162 SG CYS A 14 -6.627 -6.102 -8.167 1.00 0.00 S ATOM 0 H CYS A 14 -6.436 -9.452 -5.531 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.547 -6.671 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.580 -8.024 -7.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.211 -8.388 -7.694 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.652 -6.393 -9.434 1.00 0.00 H new ATOM 167 N SER A 15 -8.878 -5.868 -6.131 1.00 0.00 N ATOM 168 CA SER A 15 -10.255 -5.390 -6.175 1.00 0.00 C ATOM 169 C SER A 15 -10.684 -5.103 -7.611 1.00 0.00 C ATOM 170 O SER A 15 -11.846 -5.289 -7.973 1.00 0.00 O ATOM 171 CB SER A 15 -10.407 -4.129 -5.323 1.00 0.00 C ATOM 172 OG SER A 15 -11.661 -3.508 -5.551 1.00 0.00 O ATOM 0 H SER A 15 -8.182 -5.175 -6.406 1.00 0.00 H new ATOM 0 HA SER A 15 -10.898 -6.172 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.311 -4.385 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.604 -3.430 -5.556 1.00 0.00 H new ATOM 0 HG SER A 15 -11.735 -2.705 -4.994 1.00 0.00 H new ATOM 178 N VAL A 16 -9.737 -4.649 -8.426 1.00 0.00 N ATOM 179 CA VAL A 16 -10.016 -4.336 -9.822 1.00 0.00 C ATOM 180 C VAL A 16 -10.340 -5.598 -10.613 1.00 0.00 C ATOM 181 O VAL A 16 -11.441 -5.744 -11.147 1.00 0.00 O ATOM 182 CB VAL A 16 -8.824 -3.620 -10.485 1.00 0.00 C ATOM 183 CG1 VAL A 16 -9.090 -3.401 -11.967 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.540 -2.300 -9.785 1.00 0.00 C ATOM 0 H VAL A 16 -8.770 -4.490 -8.143 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.881 -3.672 -9.832 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.942 -4.253 -10.388 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.237 -2.894 -12.419 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.240 -4.364 -12.456 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.983 -2.788 -12.090 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.695 -1.807 -10.266 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.419 -1.658 -9.849 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.303 -2.487 -8.738 1.00 0.00 H new ATOM 194 N CYS A 17 -9.376 -6.510 -10.685 1.00 0.00 N ATOM 195 CA CYS A 17 -9.558 -7.761 -11.411 1.00 0.00 C ATOM 196 C CYS A 17 -9.863 -8.907 -10.451 1.00 0.00 C ATOM 197 O CYS A 17 -9.971 -10.063 -10.861 1.00 0.00 O ATOM 198 CB CYS A 17 -8.307 -8.086 -12.230 1.00 0.00 C ATOM 199 SG CYS A 17 -6.819 -8.393 -11.225 1.00 0.00 S ATOM 0 H CYS A 17 -8.460 -6.406 -10.249 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.405 -7.641 -12.086 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.506 -8.965 -12.843 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.108 -7.260 -12.912 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.086 -7.320 -11.196 1.00 0.00 H new ATOM 204 N THR A 18 -10.001 -8.578 -9.171 1.00 0.00 N ATOM 205 CA THR A 18 -10.293 -9.579 -8.152 1.00 0.00 C ATOM 206 C THR A 18 -9.357 -10.776 -8.274 1.00 0.00 C ATOM 207 O THR A 18 -9.738 -11.908 -7.973 1.00 0.00 O ATOM 208 CB THR A 18 -11.750 -10.069 -8.247 1.00 0.00 C ATOM 209 OG1 THR A 18 -12.085 -10.837 -7.085 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.957 -10.913 -9.495 1.00 0.00 C ATOM 0 H THR A 18 -9.915 -7.626 -8.815 1.00 0.00 H new ATOM 0 HA THR A 18 -10.141 -9.100 -7.185 1.00 0.00 H new ATOM 0 HB THR A 18 -12.400 -9.196 -8.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.397 -11.519 -6.934 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.993 -11.248 -9.540 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.729 -10.317 -10.379 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.297 -11.780 -9.462 1.00 0.00 H new ATOM 218 N PHE A 19 -8.130 -10.520 -8.715 1.00 0.00 N ATOM 219 CA PHE A 19 -7.139 -11.578 -8.877 1.00 0.00 C ATOM 220 C PHE A 19 -6.290 -11.724 -7.618 1.00 0.00 C ATOM 221 O PHE A 19 -5.733 -10.748 -7.115 1.00 0.00 O ATOM 222 CB PHE A 19 -6.241 -11.285 -10.081 1.00 0.00 C ATOM 223 CG PHE A 19 -5.157 -12.304 -10.282 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.440 -13.532 -10.859 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.854 -12.035 -9.894 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.444 -14.472 -11.044 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.854 -12.971 -10.077 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.149 -14.191 -10.654 1.00 0.00 C ATOM 0 H PHE A 19 -7.798 -9.589 -8.967 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.669 -12.515 -9.048 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.856 -11.238 -10.980 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.786 -10.303 -9.954 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.450 -13.757 -11.168 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.617 -11.083 -9.443 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.678 -15.426 -11.493 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.843 -12.749 -9.769 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.369 -14.923 -10.800 1.00 0.00 H new ATOM 238 N ARG A 20 -6.197 -12.950 -7.114 1.00 0.00 N ATOM 239 CA ARG A 20 -5.417 -13.225 -5.913 1.00 0.00 C ATOM 240 C ARG A 20 -3.958 -12.826 -6.108 1.00 0.00 C ATOM 241 O ARG A 20 -3.273 -13.349 -6.987 1.00 0.00 O ATOM 242 CB ARG A 20 -5.507 -14.708 -5.549 1.00 0.00 C ATOM 243 CG ARG A 20 -4.745 -15.073 -4.285 1.00 0.00 C ATOM 244 CD ARG A 20 -4.330 -16.536 -4.287 1.00 0.00 C ATOM 245 NE ARG A 20 -5.430 -17.418 -3.909 1.00 0.00 N ATOM 246 CZ ARG A 20 -5.332 -18.742 -3.874 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.189 -19.334 -4.192 1.00 0.00 N ATOM 248 NH2 ARG A 20 -6.378 -19.477 -3.519 1.00 0.00 N ATOM 0 H ARG A 20 -6.652 -13.769 -7.518 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.832 -12.632 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.555 -14.979 -5.422 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.122 -15.301 -6.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.860 -14.443 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.367 -14.871 -3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.971 -16.809 -5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.498 -16.678 -3.597 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.323 -16.994 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.382 -18.772 -4.464 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.116 -20.351 -4.164 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.259 -19.025 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.301 -20.494 -3.493 1.00 0.00 H new ATOM 262 N ASN A 21 -3.489 -11.894 -5.284 1.00 0.00 N ATOM 263 CA ASN A 21 -2.111 -11.424 -5.367 1.00 0.00 C ATOM 264 C ASN A 21 -1.288 -11.938 -4.190 1.00 0.00 C ATOM 265 O ASN A 21 -1.838 -12.390 -3.185 1.00 0.00 O ATOM 266 CB ASN A 21 -2.074 -9.895 -5.401 1.00 0.00 C ATOM 267 CG ASN A 21 -3.237 -9.305 -6.174 1.00 0.00 C ATOM 268 OD1 ASN A 21 -3.930 -8.410 -5.689 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.458 -9.805 -7.384 1.00 0.00 N ATOM 0 H ASN A 21 -4.043 -11.450 -4.552 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.676 -11.812 -6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.088 -9.511 -4.381 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.138 -9.567 -5.852 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.227 -9.448 -7.951 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.859 -10.546 -7.747 1.00 0.00 H new ATOM 276 N SER A 22 0.032 -11.865 -4.321 1.00 0.00 N ATOM 277 CA SER A 22 0.932 -12.326 -3.269 1.00 0.00 C ATOM 278 C SER A 22 1.582 -11.145 -2.555 1.00 0.00 C ATOM 279 O SER A 22 2.018 -10.185 -3.190 1.00 0.00 O ATOM 280 CB SER A 22 2.010 -13.239 -3.855 1.00 0.00 C ATOM 281 OG SER A 22 2.753 -12.572 -4.860 1.00 0.00 O ATOM 0 H SER A 22 0.503 -11.491 -5.145 1.00 0.00 H new ATOM 0 HA SER A 22 0.345 -12.889 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.681 -13.570 -3.062 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.546 -14.132 -4.274 1.00 0.00 H new ATOM 0 HG SER A 22 3.437 -13.177 -5.217 1.00 0.00 H new ATOM 287 N ALA A 23 1.644 -11.224 -1.230 1.00 0.00 N ATOM 288 CA ALA A 23 2.243 -10.164 -0.428 1.00 0.00 C ATOM 289 C ALA A 23 3.558 -9.691 -1.038 1.00 0.00 C ATOM 290 O ALA A 23 3.826 -8.492 -1.105 1.00 0.00 O ATOM 291 CB ALA A 23 2.461 -10.641 1.000 1.00 0.00 C ATOM 0 H ALA A 23 1.287 -12.011 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 23 1.555 -9.319 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.909 -9.839 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.504 -10.922 1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.127 -11.504 0.998 1.00 0.00 H new ATOM 297 N GLU A 24 4.376 -10.642 -1.479 1.00 0.00 N ATOM 298 CA GLU A 24 5.665 -10.322 -2.081 1.00 0.00 C ATOM 299 C GLU A 24 5.496 -9.340 -3.238 1.00 0.00 C ATOM 300 O GLU A 24 6.225 -8.354 -3.340 1.00 0.00 O ATOM 301 CB GLU A 24 6.353 -11.596 -2.576 1.00 0.00 C ATOM 302 CG GLU A 24 7.239 -12.253 -1.532 1.00 0.00 C ATOM 303 CD GLU A 24 7.981 -13.460 -2.072 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.964 -13.269 -2.818 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.577 -14.597 -1.748 1.00 0.00 O ATOM 0 H GLU A 24 4.169 -11.640 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 24 6.287 -9.855 -1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.593 -12.309 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.955 -11.357 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.960 -11.524 -1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.628 -12.557 -0.682 1.00 0.00 H new ATOM 312 N ALA A 25 4.529 -9.619 -4.106 1.00 0.00 N ATOM 313 CA ALA A 25 4.263 -8.761 -5.254 1.00 0.00 C ATOM 314 C ALA A 25 3.769 -7.388 -4.811 1.00 0.00 C ATOM 315 O ALA A 25 2.618 -7.233 -4.404 1.00 0.00 O ATOM 316 CB ALA A 25 3.247 -9.416 -6.178 1.00 0.00 C ATOM 0 H ALA A 25 3.917 -10.432 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 25 5.198 -8.624 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.058 -8.764 -7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.638 -10.371 -6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.316 -9.583 -5.636 1.00 0.00 H new ATOM 322 N PHE A 26 4.648 -6.394 -4.891 1.00 0.00 N ATOM 323 CA PHE A 26 4.302 -5.034 -4.496 1.00 0.00 C ATOM 324 C PHE A 26 2.925 -4.647 -5.029 1.00 0.00 C ATOM 325 O PHE A 26 2.091 -4.112 -4.297 1.00 0.00 O ATOM 326 CB PHE A 26 5.354 -4.048 -5.008 1.00 0.00 C ATOM 327 CG PHE A 26 6.038 -4.501 -6.266 1.00 0.00 C ATOM 328 CD1 PHE A 26 7.144 -5.334 -6.208 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.575 -4.093 -7.507 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.775 -5.752 -7.365 1.00 0.00 C ATOM 331 CE2 PHE A 26 6.203 -4.508 -8.667 1.00 0.00 C ATOM 332 CZ PHE A 26 7.303 -5.339 -8.595 1.00 0.00 C ATOM 0 H PHE A 26 5.605 -6.505 -5.226 1.00 0.00 H new ATOM 0 HA PHE A 26 4.276 -4.994 -3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.879 -3.084 -5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.104 -3.893 -4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.517 -5.660 -5.248 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.714 -3.444 -7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.636 -6.401 -7.307 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.833 -4.182 -9.628 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.794 -5.666 -9.500 1.00 0.00 H new ATOM 342 N LYS A 27 2.694 -4.921 -6.308 1.00 0.00 N ATOM 343 CA LYS A 27 1.419 -4.603 -6.941 1.00 0.00 C ATOM 344 C LYS A 27 0.789 -5.850 -7.551 1.00 0.00 C ATOM 345 O LYS A 27 1.374 -6.933 -7.519 1.00 0.00 O ATOM 346 CB LYS A 27 1.614 -3.537 -8.021 1.00 0.00 C ATOM 347 CG LYS A 27 2.273 -2.267 -7.510 1.00 0.00 C ATOM 348 CD LYS A 27 2.804 -1.416 -8.652 1.00 0.00 C ATOM 349 CE LYS A 27 1.675 -0.873 -9.514 1.00 0.00 C ATOM 350 NZ LYS A 27 2.189 -0.121 -10.693 1.00 0.00 N ATOM 0 H LYS A 27 3.373 -5.363 -6.927 1.00 0.00 H new ATOM 0 HA LYS A 27 0.748 -4.216 -6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.221 -3.953 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.644 -3.286 -8.451 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.553 -1.690 -6.930 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.091 -2.526 -6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.387 -0.587 -8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.479 -2.011 -9.267 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.049 -1.698 -9.854 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.042 -0.219 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.389 0.233 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.766 0.681 -10.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.772 -0.751 -11.280 1.00 0.00 H new ATOM 364 N CYS A 28 -0.407 -5.691 -8.108 1.00 0.00 N ATOM 365 CA CYS A 28 -1.117 -6.804 -8.727 1.00 0.00 C ATOM 366 C CYS A 28 -0.298 -7.406 -9.865 1.00 0.00 C ATOM 367 O CYS A 28 0.668 -6.806 -10.333 1.00 0.00 O ATOM 368 CB CYS A 28 -2.477 -6.340 -9.252 1.00 0.00 C ATOM 369 SG CYS A 28 -3.645 -7.696 -9.593 1.00 0.00 S ATOM 0 H CYS A 28 -0.905 -4.802 -8.143 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.271 -7.571 -7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.924 -5.664 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.325 -5.767 -10.167 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.836 -7.352 -9.202 1.00 0.00 H new ATOM 374 N MET A 29 -0.693 -8.596 -10.305 1.00 0.00 N ATOM 375 CA MET A 29 0.003 -9.279 -11.389 1.00 0.00 C ATOM 376 C MET A 29 -0.896 -9.413 -12.614 1.00 0.00 C ATOM 377 O MET A 29 -0.418 -9.437 -13.747 1.00 0.00 O ATOM 378 CB MET A 29 0.472 -10.662 -10.932 1.00 0.00 C ATOM 379 CG MET A 29 1.497 -11.294 -11.860 1.00 0.00 C ATOM 380 SD MET A 29 0.740 -12.110 -13.278 1.00 0.00 S ATOM 381 CE MET A 29 1.758 -13.579 -13.406 1.00 0.00 C ATOM 0 H MET A 29 -1.491 -9.107 -9.928 1.00 0.00 H new ATOM 0 HA MET A 29 0.872 -8.681 -11.662 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.901 -10.579 -9.933 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.392 -11.322 -10.855 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.185 -10.525 -12.213 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.089 -12.019 -11.301 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.413 -14.189 -14.241 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.796 -13.289 -13.572 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.685 -14.154 -12.483 1.00 0.00 H new ATOM 391 N MET A 30 -2.201 -9.502 -12.377 1.00 0.00 N ATOM 392 CA MET A 30 -3.167 -9.633 -13.462 1.00 0.00 C ATOM 393 C MET A 30 -3.371 -8.298 -14.173 1.00 0.00 C ATOM 394 O MET A 30 -3.066 -8.162 -15.358 1.00 0.00 O ATOM 395 CB MET A 30 -4.504 -10.146 -12.924 1.00 0.00 C ATOM 396 CG MET A 30 -5.707 -9.637 -13.700 1.00 0.00 C ATOM 397 SD MET A 30 -5.669 -10.122 -15.437 1.00 0.00 S ATOM 398 CE MET A 30 -7.401 -9.972 -15.868 1.00 0.00 C ATOM 0 H MET A 30 -2.614 -9.486 -11.444 1.00 0.00 H new ATOM 0 HA MET A 30 -2.773 -10.351 -14.181 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.502 -11.236 -12.947 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.604 -9.850 -11.880 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.619 -10.018 -13.240 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.746 -8.550 -13.631 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.540 -10.239 -16.916 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.991 -10.641 -15.242 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.728 -8.944 -15.710 1.00 0.00 H new ATOM 408 N CYS A 31 -3.888 -7.317 -13.442 1.00 0.00 N ATOM 409 CA CYS A 31 -4.134 -5.993 -14.002 1.00 0.00 C ATOM 410 C CYS A 31 -2.921 -5.088 -13.810 1.00 0.00 C ATOM 411 O CYS A 31 -2.799 -4.049 -14.459 1.00 0.00 O ATOM 412 CB CYS A 31 -5.365 -5.361 -13.350 1.00 0.00 C ATOM 413 SG CYS A 31 -5.167 -5.008 -11.574 1.00 0.00 S ATOM 0 H CYS A 31 -4.145 -7.413 -12.460 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.316 -6.106 -15.071 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.602 -4.433 -13.870 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.217 -6.028 -13.484 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.602 -6.023 -10.990 1.00 0.00 H new ATOM 418 N ASP A 32 -2.026 -5.489 -12.913 1.00 0.00 N ATOM 419 CA ASP A 32 -0.822 -4.715 -12.636 1.00 0.00 C ATOM 420 C ASP A 32 -1.174 -3.354 -12.045 1.00 0.00 C ATOM 421 O ASP A 32 -0.517 -2.353 -12.329 1.00 0.00 O ATOM 422 CB ASP A 32 -0.001 -4.534 -13.913 1.00 0.00 C ATOM 423 CG ASP A 32 1.010 -5.645 -14.115 1.00 0.00 C ATOM 424 OD1 ASP A 32 2.000 -5.693 -13.355 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.811 -6.468 -15.032 1.00 0.00 O ATOM 0 H ASP A 32 -2.112 -6.345 -12.366 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.227 -5.264 -11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.673 -4.498 -14.771 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.519 -3.577 -13.874 1.00 0.00 H new ATOM 430 N VAL A 33 -2.217 -3.324 -11.221 1.00 0.00 N ATOM 431 CA VAL A 33 -2.658 -2.086 -10.590 1.00 0.00 C ATOM 432 C VAL A 33 -2.036 -1.922 -9.208 1.00 0.00 C ATOM 433 O VAL A 33 -1.816 -2.901 -8.494 1.00 0.00 O ATOM 434 CB VAL A 33 -4.192 -2.037 -10.459 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.650 -2.833 -9.247 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.674 -0.597 -10.376 1.00 0.00 C ATOM 0 H VAL A 33 -2.772 -4.143 -10.975 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.330 -1.269 -11.233 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.630 -2.491 -11.348 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.736 -2.787 -9.171 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.338 -3.872 -9.355 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.205 -2.412 -8.346 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.760 -0.582 -10.284 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.229 -0.114 -9.506 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.379 -0.062 -11.279 1.00 0.00 H new ATOM 446 N ARG A 34 -1.754 -0.678 -8.835 1.00 0.00 N ATOM 447 CA ARG A 34 -1.157 -0.385 -7.538 1.00 0.00 C ATOM 448 C ARG A 34 -2.065 -0.850 -6.404 1.00 0.00 C ATOM 449 O ARG A 34 -3.290 -0.766 -6.500 1.00 0.00 O ATOM 450 CB ARG A 34 -0.883 1.114 -7.406 1.00 0.00 C ATOM 451 CG ARG A 34 0.294 1.441 -6.501 1.00 0.00 C ATOM 452 CD ARG A 34 0.199 2.856 -5.953 1.00 0.00 C ATOM 453 NE ARG A 34 -0.982 3.041 -5.115 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.065 3.950 -4.150 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.039 4.754 -3.903 1.00 0.00 N ATOM 456 NH2 ARG A 34 -2.174 4.057 -3.430 1.00 0.00 N ATOM 0 H ARG A 34 -1.930 0.144 -9.413 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.214 -0.927 -7.469 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.695 1.529 -8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.776 1.605 -7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.327 0.731 -5.675 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.225 1.327 -7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.094 3.081 -5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.170 3.564 -6.781 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.788 2.439 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.815 4.675 -4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.105 5.451 -3.162 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.965 3.441 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.236 4.756 -2.689 1.00 0.00 H new