USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 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 -166:sc= 0.264 USER MOD Set 1.2: A 17 CYS SG : rot -103:sc= -2.53! USER MOD Set 1.3: A 21 ASN : amide:sc= -0.106 K(o=-5.9,f=-11!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 1.03 USER MOD Set 1.5: A 31 CYS SG : rot -58:sc= -4.53! 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 6:sc= 0.537 USER MOD Single : A 22 SER OG : rot 180:sc=0.000497 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -129:sc= 0 (180deg=-0.128) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.170 -12.969 1.132 1.00 0.00 N ATOM 101 CA TYR A 11 -1.603 -12.477 -0.170 1.00 0.00 C ATOM 102 C TYR A 11 -2.703 -11.430 -0.019 1.00 0.00 C ATOM 103 O TYR A 11 -3.433 -11.419 0.972 1.00 0.00 O ATOM 104 CB TYR A 11 -2.102 -13.634 -1.037 1.00 0.00 C ATOM 105 CG TYR A 11 -2.902 -14.663 -0.270 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.077 -14.314 0.383 1.00 0.00 C ATOM 107 CD2 TYR A 11 -2.482 -15.986 -0.199 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.810 -15.250 1.085 1.00 0.00 C ATOM 109 CE2 TYR A 11 -3.210 -16.930 0.500 1.00 0.00 C ATOM 110 CZ TYR A 11 -4.373 -16.557 1.140 1.00 0.00 C ATOM 111 OH TYR A 11 -5.101 -17.494 1.837 1.00 0.00 O ATOM 0 HA TYR A 11 -0.746 -12.011 -0.656 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.718 -13.234 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.247 -14.124 -1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.424 -13.292 0.341 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.571 -16.281 -0.699 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.721 -14.960 1.588 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.870 -17.954 0.545 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.657 -18.365 1.776 1.00 0.00 H new ATOM 121 N TRP A 12 -2.814 -10.552 -1.009 1.00 0.00 N ATOM 122 CA TRP A 12 -3.825 -9.500 -0.988 1.00 0.00 C ATOM 123 C TRP A 12 -4.787 -9.646 -2.161 1.00 0.00 C ATOM 124 O TRP A 12 -4.365 -9.727 -3.315 1.00 0.00 O ATOM 125 CB TRP A 12 -3.158 -8.124 -1.026 1.00 0.00 C ATOM 126 CG TRP A 12 -2.167 -7.974 -2.140 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.964 -8.610 -2.258 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.293 -7.134 -3.293 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.335 -8.216 -3.414 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.130 -7.311 -4.067 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.276 -6.251 -3.747 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.925 -6.637 -5.268 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.071 -5.582 -4.939 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.904 -5.778 -5.688 1.00 0.00 C ATOM 0 H TRP A 12 -2.217 -10.547 -1.836 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.394 -9.595 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.927 -7.358 -1.128 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.655 -7.946 -0.076 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.566 -9.319 -1.547 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.576 -8.544 -3.734 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.180 -6.094 -3.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.026 -6.787 -5.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.824 -4.896 -5.299 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.774 -5.240 -6.616 1.00 0.00 H new ATOM 145 N ASP A 13 -6.080 -9.678 -1.860 1.00 0.00 N ATOM 146 CA ASP A 13 -7.103 -9.813 -2.891 1.00 0.00 C ATOM 147 C ASP A 13 -7.337 -8.483 -3.600 1.00 0.00 C ATOM 148 O ASP A 13 -7.692 -7.486 -2.971 1.00 0.00 O ATOM 149 CB ASP A 13 -8.411 -10.317 -2.279 1.00 0.00 C ATOM 150 CG ASP A 13 -8.180 -11.295 -1.144 1.00 0.00 C ATOM 151 OD1 ASP A 13 -7.207 -12.074 -1.221 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.973 -11.283 -0.179 1.00 0.00 O ATOM 0 H ASP A 13 -6.445 -9.612 -0.910 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.752 -10.539 -3.625 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.988 -9.468 -1.912 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.009 -10.798 -3.053 1.00 0.00 H new ATOM 157 N CYS A 14 -7.136 -8.475 -4.914 1.00 0.00 N ATOM 158 CA CYS A 14 -7.324 -7.268 -5.710 1.00 0.00 C ATOM 159 C CYS A 14 -8.792 -6.854 -5.730 1.00 0.00 C ATOM 160 O CYS A 14 -9.668 -7.610 -5.310 1.00 0.00 O ATOM 161 CB CYS A 14 -6.826 -7.492 -7.139 1.00 0.00 C ATOM 162 SG CYS A 14 -6.504 -5.955 -8.063 1.00 0.00 S ATOM 0 H CYS A 14 -6.843 -9.292 -5.450 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.745 -6.466 -5.252 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.910 -8.082 -7.105 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.565 -8.082 -7.682 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.381 -6.227 -9.328 1.00 0.00 H new ATOM 167 N SER A 15 -9.054 -5.647 -6.223 1.00 0.00 N ATOM 168 CA SER A 15 -10.415 -5.130 -6.295 1.00 0.00 C ATOM 169 C SER A 15 -10.829 -4.889 -7.744 1.00 0.00 C ATOM 170 O SER A 15 -11.993 -5.058 -8.105 1.00 0.00 O ATOM 171 CB SER A 15 -10.532 -3.829 -5.497 1.00 0.00 C ATOM 172 OG SER A 15 -10.708 -4.093 -4.116 1.00 0.00 O ATOM 0 H SER A 15 -8.341 -5.010 -6.578 1.00 0.00 H new ATOM 0 HA SER A 15 -11.083 -5.875 -5.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.636 -3.226 -5.644 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.374 -3.245 -5.869 1.00 0.00 H new ATOM 0 HG SER A 15 -10.778 -3.246 -3.627 1.00 0.00 H new ATOM 178 N VAL A 16 -9.865 -4.495 -8.570 1.00 0.00 N ATOM 179 CA VAL A 16 -10.127 -4.232 -9.980 1.00 0.00 C ATOM 180 C VAL A 16 -10.391 -5.527 -10.741 1.00 0.00 C ATOM 181 O VAL A 16 -11.410 -5.666 -11.418 1.00 0.00 O ATOM 182 CB VAL A 16 -8.949 -3.492 -10.641 1.00 0.00 C ATOM 183 CG1 VAL A 16 -9.217 -3.278 -12.123 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.692 -2.166 -9.941 1.00 0.00 C ATOM 0 H VAL A 16 -8.896 -4.351 -8.287 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.014 -3.600 -10.025 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.055 -4.108 -10.543 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.374 -2.754 -12.573 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.347 -4.243 -12.612 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.122 -2.683 -12.247 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.856 -1.657 -10.421 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.583 -1.542 -10.006 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.452 -2.348 -8.893 1.00 0.00 H new ATOM 194 N CYS A 17 -9.465 -6.474 -10.625 1.00 0.00 N ATOM 195 CA CYS A 17 -9.597 -7.759 -11.301 1.00 0.00 C ATOM 196 C CYS A 17 -9.904 -8.870 -10.301 1.00 0.00 C ATOM 197 O CYS A 17 -10.150 -10.015 -10.684 1.00 0.00 O ATOM 198 CB CYS A 17 -8.315 -8.088 -12.068 1.00 0.00 C ATOM 199 SG CYS A 17 -6.873 -8.414 -11.003 1.00 0.00 S ATOM 0 H CYS A 17 -8.615 -6.375 -10.069 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.426 -7.689 -12.005 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.494 -8.961 -12.696 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.080 -7.258 -12.735 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.089 -7.377 -11.005 1.00 0.00 H new ATOM 204 N THR A 18 -9.889 -8.525 -9.018 1.00 0.00 N ATOM 205 CA THR A 18 -10.165 -9.492 -7.963 1.00 0.00 C ATOM 206 C THR A 18 -9.290 -10.731 -8.110 1.00 0.00 C ATOM 207 O THR A 18 -9.731 -11.851 -7.849 1.00 0.00 O ATOM 208 CB THR A 18 -11.645 -9.920 -7.966 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.940 -10.654 -9.160 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.559 -8.708 -7.872 1.00 0.00 C ATOM 0 H THR A 18 -9.688 -7.582 -8.684 1.00 0.00 H new ATOM 0 HA THR A 18 -9.938 -9.000 -7.017 1.00 0.00 H new ATOM 0 HB THR A 18 -11.819 -10.555 -7.097 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.114 -10.802 -9.665 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.599 -9.035 -7.876 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.352 -8.167 -6.949 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.382 -8.052 -8.724 1.00 0.00 H new ATOM 218 N PHE A 19 -8.046 -10.525 -8.530 1.00 0.00 N ATOM 219 CA PHE A 19 -7.107 -11.626 -8.712 1.00 0.00 C ATOM 220 C PHE A 19 -6.294 -11.864 -7.443 1.00 0.00 C ATOM 221 O PHE A 19 -6.063 -10.943 -6.659 1.00 0.00 O ATOM 222 CB PHE A 19 -6.169 -11.336 -9.885 1.00 0.00 C ATOM 223 CG PHE A 19 -5.045 -12.324 -10.013 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.282 -13.605 -10.484 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.752 -11.972 -9.662 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.250 -14.517 -10.602 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.716 -12.879 -9.778 1.00 0.00 C ATOM 228 CZ PHE A 19 -2.965 -14.153 -10.249 1.00 0.00 C ATOM 0 H PHE A 19 -7.665 -9.605 -8.751 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.681 -12.527 -8.929 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.747 -11.333 -10.809 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.751 -10.336 -9.767 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.285 -13.894 -10.762 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.551 -10.977 -9.293 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.448 -15.513 -10.970 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.713 -12.592 -9.501 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.157 -14.863 -10.341 1.00 0.00 H new ATOM 238 N ARG A 20 -5.864 -13.106 -7.247 1.00 0.00 N ATOM 239 CA ARG A 20 -5.079 -13.466 -6.072 1.00 0.00 C ATOM 240 C ARG A 20 -3.606 -13.125 -6.278 1.00 0.00 C ATOM 241 O ARG A 20 -2.959 -13.645 -7.186 1.00 0.00 O ATOM 242 CB ARG A 20 -5.231 -14.958 -5.769 1.00 0.00 C ATOM 243 CG ARG A 20 -4.357 -15.438 -4.621 1.00 0.00 C ATOM 244 CD ARG A 20 -4.308 -16.956 -4.556 1.00 0.00 C ATOM 245 NE ARG A 20 -3.659 -17.533 -5.731 1.00 0.00 N ATOM 246 CZ ARG A 20 -2.344 -17.679 -5.847 1.00 0.00 C ATOM 247 NH1 ARG A 20 -1.541 -17.292 -4.865 1.00 0.00 N ATOM 248 NH2 ARG A 20 -1.829 -18.213 -6.947 1.00 0.00 N ATOM 0 H ARG A 20 -6.046 -13.880 -7.886 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.453 -12.890 -5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.274 -15.168 -5.533 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.986 -15.529 -6.665 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.347 -15.045 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.742 -15.045 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.772 -17.263 -3.658 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.322 -17.348 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.248 -17.841 -6.505 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.933 -16.881 -4.018 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.532 -17.405 -4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.443 -18.512 -7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.819 -18.325 -7.035 1.00 0.00 H new ATOM 262 N ASN A 21 -3.083 -12.247 -5.428 1.00 0.00 N ATOM 263 CA ASN A 21 -1.687 -11.836 -5.517 1.00 0.00 C ATOM 264 C ASN A 21 -0.954 -12.111 -4.208 1.00 0.00 C ATOM 265 O ASN A 21 -1.490 -11.882 -3.124 1.00 0.00 O ATOM 266 CB ASN A 21 -1.593 -10.348 -5.864 1.00 0.00 C ATOM 267 CG ASN A 21 -2.261 -10.019 -7.185 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.599 -9.902 -8.216 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.580 -9.869 -7.159 1.00 0.00 N ATOM 0 H ASN A 21 -3.605 -11.807 -4.670 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.213 -12.418 -6.307 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.056 -9.763 -5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.544 -10.053 -5.907 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.085 -9.648 -8.017 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.088 -9.975 -6.281 1.00 0.00 H new ATOM 276 N SER A 22 0.276 -12.604 -4.316 1.00 0.00 N ATOM 277 CA SER A 22 1.082 -12.913 -3.141 1.00 0.00 C ATOM 278 C SER A 22 1.299 -11.668 -2.287 1.00 0.00 C ATOM 279 O SER A 22 0.849 -10.577 -2.636 1.00 0.00 O ATOM 280 CB SER A 22 2.432 -13.498 -3.562 1.00 0.00 C ATOM 281 OG SER A 22 3.209 -12.538 -4.257 1.00 0.00 O ATOM 0 H SER A 22 0.736 -12.798 -5.206 1.00 0.00 H new ATOM 0 HA SER A 22 0.543 -13.651 -2.546 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.974 -13.840 -2.681 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.272 -14.370 -4.197 1.00 0.00 H new ATOM 0 HG SER A 22 4.067 -12.936 -4.514 1.00 0.00 H new ATOM 287 N ALA A 23 1.991 -11.840 -1.166 1.00 0.00 N ATOM 288 CA ALA A 23 2.270 -10.731 -0.263 1.00 0.00 C ATOM 289 C ALA A 23 3.478 -9.928 -0.735 1.00 0.00 C ATOM 290 O ALA A 23 3.450 -8.698 -0.747 1.00 0.00 O ATOM 291 CB ALA A 23 2.496 -11.246 1.151 1.00 0.00 C ATOM 0 H ALA A 23 2.369 -12.737 -0.861 1.00 0.00 H new ATOM 0 HA ALA A 23 1.404 -10.069 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.703 -10.407 1.815 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.604 -11.769 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.343 -11.932 1.157 1.00 0.00 H new ATOM 297 N GLU A 24 4.536 -10.633 -1.122 1.00 0.00 N ATOM 298 CA GLU A 24 5.754 -9.984 -1.593 1.00 0.00 C ATOM 299 C GLU A 24 5.459 -9.066 -2.776 1.00 0.00 C ATOM 300 O GLU A 24 6.012 -7.972 -2.879 1.00 0.00 O ATOM 301 CB GLU A 24 6.795 -11.032 -1.994 1.00 0.00 C ATOM 302 CG GLU A 24 8.018 -10.445 -2.676 1.00 0.00 C ATOM 303 CD GLU A 24 9.098 -10.042 -1.691 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.756 -9.727 -0.532 1.00 0.00 O ATOM 305 OE2 GLU A 24 10.285 -10.040 -2.079 1.00 0.00 O ATOM 0 H GLU A 24 4.575 -11.652 -1.119 1.00 0.00 H new ATOM 0 HA GLU A 24 6.152 -9.381 -0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.112 -11.576 -1.104 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.330 -11.757 -2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.424 -11.175 -3.376 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.721 -9.574 -3.260 1.00 0.00 H new ATOM 312 N ALA A 25 4.583 -9.521 -3.666 1.00 0.00 N ATOM 313 CA ALA A 25 4.213 -8.742 -4.840 1.00 0.00 C ATOM 314 C ALA A 25 3.740 -7.346 -4.446 1.00 0.00 C ATOM 315 O ALA A 25 2.693 -7.189 -3.817 1.00 0.00 O ATOM 316 CB ALA A 25 3.133 -9.463 -5.633 1.00 0.00 C ATOM 0 H ALA A 25 4.117 -10.425 -3.596 1.00 0.00 H new ATOM 0 HA ALA A 25 5.098 -8.634 -5.467 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.866 -8.869 -6.507 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.506 -10.436 -5.954 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.252 -9.601 -5.006 1.00 0.00 H new ATOM 322 N PHE A 26 4.517 -6.336 -4.820 1.00 0.00 N ATOM 323 CA PHE A 26 4.178 -4.953 -4.504 1.00 0.00 C ATOM 324 C PHE A 26 2.882 -4.540 -5.194 1.00 0.00 C ATOM 325 O PHE A 26 2.026 -3.888 -4.594 1.00 0.00 O ATOM 326 CB PHE A 26 5.314 -4.018 -4.926 1.00 0.00 C ATOM 327 CG PHE A 26 4.856 -2.622 -5.240 1.00 0.00 C ATOM 328 CD1 PHE A 26 4.396 -1.788 -4.234 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.885 -2.146 -6.540 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.974 -0.503 -4.520 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.465 -0.861 -6.832 1.00 0.00 C ATOM 332 CZ PHE A 26 4.008 -0.039 -5.820 1.00 0.00 C ATOM 0 H PHE A 26 5.386 -6.449 -5.342 1.00 0.00 H new ATOM 0 HA PHE A 26 4.036 -4.877 -3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 26 6.056 -3.978 -4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.810 -4.435 -5.802 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.367 -2.146 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.240 -2.785 -7.335 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.618 0.138 -3.727 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.494 -0.501 -7.850 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.678 0.964 -6.045 1.00 0.00 H new ATOM 342 N LYS A 27 2.743 -4.922 -6.459 1.00 0.00 N ATOM 343 CA LYS A 27 1.552 -4.593 -7.232 1.00 0.00 C ATOM 344 C LYS A 27 0.905 -5.854 -7.798 1.00 0.00 C ATOM 345 O LYS A 27 1.478 -6.942 -7.731 1.00 0.00 O ATOM 346 CB LYS A 27 1.906 -3.634 -8.370 1.00 0.00 C ATOM 347 CG LYS A 27 2.664 -4.294 -9.508 1.00 0.00 C ATOM 348 CD LYS A 27 2.889 -3.331 -10.662 1.00 0.00 C ATOM 349 CE LYS A 27 4.153 -3.674 -11.436 1.00 0.00 C ATOM 350 NZ LYS A 27 5.376 -3.162 -10.758 1.00 0.00 N ATOM 0 H LYS A 27 3.442 -5.461 -6.971 1.00 0.00 H new ATOM 0 HA LYS A 27 0.839 -4.108 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.989 -3.195 -8.762 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.506 -2.816 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.625 -4.657 -9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.108 -5.163 -9.861 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.031 -3.359 -11.334 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.961 -2.313 -10.279 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.227 -4.756 -11.550 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.090 -3.252 -12.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.215 -3.416 -11.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.318 -2.127 -10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.450 -3.584 -9.811 1.00 0.00 H new ATOM 364 N CYS A 28 -0.290 -5.700 -8.357 1.00 0.00 N ATOM 365 CA CYS A 28 -1.014 -6.825 -8.936 1.00 0.00 C ATOM 366 C CYS A 28 -0.249 -7.415 -10.118 1.00 0.00 C ATOM 367 O CYS A 28 0.589 -6.747 -10.723 1.00 0.00 O ATOM 368 CB CYS A 28 -2.408 -6.384 -9.387 1.00 0.00 C ATOM 369 SG CYS A 28 -3.609 -7.747 -9.533 1.00 0.00 S ATOM 0 H CYS A 28 -0.778 -4.807 -8.421 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.113 -7.593 -8.169 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.792 -5.650 -8.679 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.324 -5.883 -10.351 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.765 -7.357 -9.084 1.00 0.00 H new ATOM 374 N MET A 29 -0.544 -8.670 -10.440 1.00 0.00 N ATOM 375 CA MET A 29 0.115 -9.349 -11.549 1.00 0.00 C ATOM 376 C MET A 29 -0.827 -9.483 -12.742 1.00 0.00 C ATOM 377 O MET A 29 -0.394 -9.455 -13.893 1.00 0.00 O ATOM 378 CB MET A 29 0.603 -10.731 -11.112 1.00 0.00 C ATOM 379 CG MET A 29 -0.401 -11.841 -11.375 1.00 0.00 C ATOM 380 SD MET A 29 -0.393 -12.393 -13.091 1.00 0.00 S ATOM 381 CE MET A 29 1.104 -13.376 -13.124 1.00 0.00 C ATOM 0 H MET A 29 -1.235 -9.237 -9.949 1.00 0.00 H new ATOM 0 HA MET A 29 0.973 -8.748 -11.852 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.532 -10.961 -11.634 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.834 -10.706 -10.047 1.00 0.00 H new ATOM 0 HG2 MET A 29 -0.180 -12.687 -10.724 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.400 -11.491 -11.115 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.727 -13.062 -13.961 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.652 -13.236 -12.192 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.846 -14.429 -13.239 1.00 0.00 H new ATOM 391 N MET A 30 -2.117 -9.628 -12.457 1.00 0.00 N ATOM 392 CA MET A 30 -3.120 -9.766 -13.507 1.00 0.00 C ATOM 393 C MET A 30 -3.414 -8.418 -14.158 1.00 0.00 C ATOM 394 O MET A 30 -3.117 -8.208 -15.334 1.00 0.00 O ATOM 395 CB MET A 30 -4.408 -10.361 -12.936 1.00 0.00 C ATOM 396 CG MET A 30 -5.659 -9.944 -13.693 1.00 0.00 C ATOM 397 SD MET A 30 -5.599 -10.400 -15.437 1.00 0.00 S ATOM 398 CE MET A 30 -7.301 -10.116 -15.919 1.00 0.00 C ATOM 0 H MET A 30 -2.492 -9.653 -11.509 1.00 0.00 H new ATOM 0 HA MET A 30 -2.724 -10.439 -14.268 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.332 -11.448 -12.947 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.507 -10.059 -11.893 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.530 -10.407 -13.230 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.788 -8.865 -13.608 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.425 -10.354 -16.975 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.958 -10.751 -15.325 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.557 -9.070 -15.750 1.00 0.00 H new ATOM 408 N CYS A 31 -3.999 -7.508 -13.386 1.00 0.00 N ATOM 409 CA CYS A 31 -4.334 -6.181 -13.888 1.00 0.00 C ATOM 410 C CYS A 31 -3.151 -5.229 -13.739 1.00 0.00 C ATOM 411 O CYS A 31 -3.018 -4.264 -14.492 1.00 0.00 O ATOM 412 CB CYS A 31 -5.548 -5.623 -13.143 1.00 0.00 C ATOM 413 SG CYS A 31 -5.172 -4.986 -11.478 1.00 0.00 S ATOM 0 H CYS A 31 -4.251 -7.666 -12.410 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.575 -6.270 -14.947 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.988 -4.821 -13.736 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.301 -6.407 -13.059 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.644 -5.933 -10.760 1.00 0.00 H new ATOM 418 N ASP A 32 -2.293 -5.507 -12.763 1.00 0.00 N ATOM 419 CA ASP A 32 -1.120 -4.677 -12.516 1.00 0.00 C ATOM 420 C ASP A 32 -1.528 -3.301 -12.000 1.00 0.00 C ATOM 421 O ASP A 32 -1.014 -2.278 -12.455 1.00 0.00 O ATOM 422 CB ASP A 32 -0.293 -4.532 -13.794 1.00 0.00 C ATOM 423 CG ASP A 32 -0.086 -5.856 -14.503 1.00 0.00 C ATOM 424 OD1 ASP A 32 -0.178 -6.908 -13.835 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.169 -5.841 -15.725 1.00 0.00 O ATOM 0 H ASP A 32 -2.388 -6.301 -12.130 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.513 -5.166 -11.754 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.791 -3.836 -14.469 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.677 -4.099 -13.549 1.00 0.00 H new ATOM 430 N VAL A 33 -2.455 -3.282 -11.048 1.00 0.00 N ATOM 431 CA VAL A 33 -2.932 -2.031 -10.469 1.00 0.00 C ATOM 432 C VAL A 33 -2.288 -1.773 -9.112 1.00 0.00 C ATOM 433 O VAL A 33 -2.245 -2.656 -8.256 1.00 0.00 O ATOM 434 CB VAL A 33 -4.463 -2.036 -10.307 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.876 -2.951 -9.164 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.979 -0.623 -10.081 1.00 0.00 C ATOM 0 H VAL A 33 -2.891 -4.119 -10.661 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.650 -1.235 -11.158 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.907 -2.418 -11.226 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.961 -2.942 -9.065 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.539 -3.967 -9.371 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.424 -2.601 -8.236 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.063 -0.645 -9.969 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.529 -0.211 -9.178 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.715 0.001 -10.935 1.00 0.00 H new ATOM 446 N ARG A 34 -1.789 -0.556 -8.922 1.00 0.00 N ATOM 447 CA ARG A 34 -1.147 -0.181 -7.668 1.00 0.00 C ATOM 448 C ARG A 34 -2.047 -0.502 -6.478 1.00 0.00 C ATOM 449 O ARG A 34 -3.261 -0.306 -6.533 1.00 0.00 O ATOM 450 CB ARG A 34 -0.803 1.310 -7.672 1.00 0.00 C ATOM 451 CG ARG A 34 0.184 1.711 -6.587 1.00 0.00 C ATOM 452 CD ARG A 34 -0.529 2.085 -5.297 1.00 0.00 C ATOM 453 NE ARG A 34 0.339 2.830 -4.389 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.114 3.652 -3.449 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.419 3.833 -3.294 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.738 4.295 -2.661 1.00 0.00 N ATOM 0 H ARG A 34 -1.817 0.187 -9.620 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.228 -0.759 -7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.389 1.576 -8.644 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.720 1.886 -7.548 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.873 0.888 -6.398 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.782 2.555 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.410 2.684 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.881 1.180 -4.802 1.00 0.00 H new ATOM 0 HE ARG A 34 1.348 2.713 -4.482 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.077 3.340 -3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.764 4.465 -2.571 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.742 4.158 -2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.389 4.926 -1.940 1.00 0.00 H new