USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 207 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 5 CYS SG : rot -139:sc= 0.15 USER MOD Set 1.2: A 10 CYS SG : rot 169:sc= 0.486 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.46 K(o=-0.67,f=-1.3) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.152 K(o=-0.67,f=-1.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 8 SER OG : rot -63:sc= 0.669 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= -1.1 (180deg=-2.16!) USER MOD Single : A 15 THR OG1 : rot 180:sc=0.000633 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 21 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.22) USER MOD Single : A 24 LYS NZ :NH3+ 165:sc= -0.0494 (180deg=-0.271) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -12.366 1.658 1.838 1.00 0.46 N ATOM 28 CA PRO A 2 -12.020 0.725 2.909 1.00 0.34 C ATOM 29 C PRO A 2 -10.564 0.847 3.352 1.00 0.26 C ATOM 30 O PRO A 2 -10.273 0.905 4.548 1.00 0.36 O ATOM 31 CB PRO A 2 -12.276 -0.660 2.297 1.00 0.51 C ATOM 32 CG PRO A 2 -13.058 -0.412 1.053 1.00 0.64 C ATOM 33 CD PRO A 2 -12.666 0.957 0.584 1.00 0.62 C ATOM 0 HA PRO A 2 -12.607 0.921 3.806 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.338 -1.170 2.075 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -12.829 -1.297 2.987 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.834 -1.163 0.295 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -14.129 -0.466 1.248 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.801 0.925 -0.078 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -13.472 1.442 0.033 1.00 0.62 H new ATOM 41 N PHE A 3 -9.647 0.879 2.391 1.00 0.17 N ATOM 42 CA PHE A 3 -8.225 0.918 2.703 1.00 0.16 C ATOM 43 C PHE A 3 -7.502 1.943 1.843 1.00 0.18 C ATOM 44 O PHE A 3 -7.913 2.222 0.715 1.00 0.22 O ATOM 45 CB PHE A 3 -7.606 -0.470 2.509 1.00 0.16 C ATOM 46 CG PHE A 3 -8.229 -1.512 3.388 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.246 -2.321 2.912 1.00 0.20 C ATOM 48 CD2 PHE A 3 -7.782 -1.698 4.684 1.00 0.27 C ATOM 49 CE1 PHE A 3 -9.802 -3.298 3.712 1.00 0.27 C ATOM 50 CE2 PHE A 3 -8.335 -2.669 5.491 1.00 0.34 C ATOM 51 CZ PHE A 3 -9.417 -3.412 5.026 1.00 0.33 C ATOM 0 H PHE A 3 -9.863 0.879 1.394 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.113 1.216 3.746 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.715 -0.769 1.466 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.537 -0.418 2.716 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.608 -2.186 1.904 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -6.989 -1.074 5.069 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -10.540 -3.973 3.305 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -7.932 -2.852 6.476 1.00 0.34 H new ATOM 0 HZ PHE A 3 -9.950 -4.073 5.693 1.00 0.33 H new ATOM 80 N CYS A 5 -3.234 3.478 1.369 1.00 0.30 N ATOM 81 CA CYS A 5 -1.845 3.531 1.786 1.00 0.37 C ATOM 82 C CYS A 5 -1.500 4.915 2.308 1.00 0.50 C ATOM 83 O CYS A 5 -1.500 5.893 1.560 1.00 1.46 O ATOM 84 CB CYS A 5 -0.925 3.164 0.625 1.00 0.41 C ATOM 85 SG CYS A 5 0.819 3.476 0.958 1.00 0.53 S ATOM 0 HA CYS A 5 -1.700 2.808 2.589 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -1.058 2.109 0.387 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.224 3.730 -0.257 1.00 0.41 H new ATOM 0 HG CYS A 5 1.381 3.973 -0.103 1.00 0.53 H new ATOM 90 N THR A 6 -1.191 4.988 3.590 1.00 0.57 N ATOM 91 CA THR A 6 -0.920 6.254 4.239 1.00 0.58 C ATOM 92 C THR A 6 0.546 6.662 4.104 1.00 0.51 C ATOM 93 O THR A 6 1.061 7.441 4.905 1.00 0.63 O ATOM 94 CB THR A 6 -1.314 6.187 5.726 1.00 0.71 C ATOM 95 OG1 THR A 6 -0.751 5.011 6.327 1.00 1.08 O ATOM 96 CG2 THR A 6 -2.829 6.163 5.880 1.00 0.85 C ATOM 0 H THR A 6 -1.122 4.177 4.205 1.00 0.57 H new ATOM 0 HA THR A 6 -1.522 7.012 3.739 1.00 0.58 H new ATOM 0 HB THR A 6 -0.925 7.074 6.226 1.00 0.71 H new ATOM 0 HG1 THR A 6 -1.003 4.974 7.273 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.086 6.116 6.938 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.253 7.067 5.443 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.233 5.289 5.369 1.00 0.85 H new ATOM 104 N TRP A 7 1.219 6.135 3.087 1.00 0.39 N ATOM 105 CA TRP A 7 2.596 6.510 2.820 1.00 0.32 C ATOM 106 C TRP A 7 2.630 7.828 2.056 1.00 0.26 C ATOM 107 O TRP A 7 1.888 8.019 1.081 1.00 0.25 O ATOM 108 CB TRP A 7 3.310 5.419 2.026 1.00 0.27 C ATOM 109 CG TRP A 7 4.803 5.523 2.083 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.607 6.287 1.290 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.670 4.828 2.986 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.922 6.112 1.644 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.988 5.219 2.683 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.459 3.914 4.020 1.00 0.54 C ATOM 115 CZ2 TRP A 7 8.089 4.723 3.379 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.552 3.424 4.710 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.851 3.829 4.387 1.00 0.69 C ATOM 0 H TRP A 7 0.832 5.450 2.438 1.00 0.39 H new ATOM 0 HA TRP A 7 3.116 6.633 3.770 1.00 0.32 H new ATOM 0 HB2 TRP A 7 3.006 4.444 2.408 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.989 5.468 0.985 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.260 6.935 0.499 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.720 6.571 1.206 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.459 3.595 4.276 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 9.094 5.033 3.132 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 6.400 2.717 5.512 1.00 0.67 H new ATOM 0 HH2 TRP A 7 8.684 3.428 4.945 1.00 0.69 H new ATOM 128 N SER A 8 3.488 8.727 2.514 1.00 0.31 N ATOM 129 CA SER A 8 3.608 10.059 1.945 1.00 0.32 C ATOM 130 C SER A 8 3.979 9.998 0.463 1.00 0.24 C ATOM 131 O SER A 8 4.842 9.213 0.058 1.00 0.25 O ATOM 132 CB SER A 8 4.658 10.854 2.722 1.00 0.44 C ATOM 133 OG SER A 8 4.727 12.195 2.275 1.00 1.21 O ATOM 0 H SER A 8 4.122 8.552 3.293 1.00 0.31 H new ATOM 0 HA SER A 8 2.642 10.557 2.025 1.00 0.32 H new ATOM 0 HB2 SER A 8 4.417 10.835 3.785 1.00 0.44 H new ATOM 0 HB3 SER A 8 5.633 10.380 2.608 1.00 0.44 H new ATOM 0 HG SER A 8 5.006 12.213 1.336 1.00 1.21 H new ATOM 139 N TYR A 9 3.300 10.828 -0.335 1.00 0.28 N ATOM 140 CA TYR A 9 3.527 10.910 -1.779 1.00 0.33 C ATOM 141 C TYR A 9 3.128 9.620 -2.487 1.00 0.32 C ATOM 142 O TYR A 9 3.497 9.392 -3.637 1.00 0.58 O ATOM 143 CB TYR A 9 4.983 11.268 -2.094 1.00 0.40 C ATOM 144 CG TYR A 9 5.348 12.691 -1.732 1.00 0.89 C ATOM 145 CD1 TYR A 9 6.024 12.970 -0.554 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.017 13.751 -2.566 1.00 1.03 C ATOM 147 CE1 TYR A 9 6.361 14.264 -0.216 1.00 2.14 C ATOM 148 CE2 TYR A 9 5.352 15.049 -2.235 1.00 1.69 C ATOM 149 CZ TYR A 9 6.011 15.307 -1.071 1.00 2.23 C ATOM 150 OH TYR A 9 6.363 16.593 -0.725 1.00 2.92 O ATOM 0 H TYR A 9 2.577 11.462 0.004 1.00 0.28 H new ATOM 0 HA TYR A 9 2.889 11.709 -2.157 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.641 10.585 -1.557 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.164 11.114 -3.158 1.00 0.40 H new ATOM 0 HD1 TYR A 9 6.291 12.161 0.110 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.489 13.557 -3.488 1.00 1.03 H new ATOM 0 HE1 TYR A 9 6.891 14.467 0.703 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.092 15.860 -2.899 1.00 1.69 H new ATOM 0 HH TYR A 9 6.054 17.214 -1.417 1.00 2.92 H new ATOM 160 N CYS A 10 2.385 8.773 -1.792 1.00 0.23 N ATOM 161 CA CYS A 10 1.826 7.585 -2.403 1.00 0.21 C ATOM 162 C CYS A 10 0.303 7.671 -2.398 1.00 0.16 C ATOM 163 O CYS A 10 -0.308 7.964 -3.427 1.00 0.21 O ATOM 164 CB CYS A 10 2.302 6.331 -1.673 1.00 0.27 C ATOM 165 SG CYS A 10 1.751 4.789 -2.430 1.00 0.27 S ATOM 0 H CYS A 10 2.157 8.889 -0.805 1.00 0.23 H new ATOM 0 HA CYS A 10 2.170 7.521 -3.435 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.391 6.336 -1.635 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.947 6.366 -0.643 1.00 0.27 H new ATOM 0 HG CYS A 10 2.382 3.790 -1.888 1.00 0.27 H new ATOM 170 N GLY A 11 -0.299 7.445 -1.233 1.00 0.18 N ATOM 171 CA GLY A 11 -1.743 7.552 -1.094 1.00 0.24 C ATOM 172 C GLY A 11 -2.526 6.705 -2.088 1.00 0.24 C ATOM 173 O GLY A 11 -3.516 7.168 -2.656 1.00 0.34 O ATOM 0 H GLY A 11 0.191 7.188 -0.376 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -2.023 7.258 -0.082 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.033 8.596 -1.214 1.00 0.24 H new ATOM 177 N LYS A 12 -2.087 5.473 -2.304 1.00 0.19 N ATOM 178 CA LYS A 12 -2.803 4.554 -3.182 1.00 0.20 C ATOM 179 C LYS A 12 -3.922 3.857 -2.408 1.00 0.21 C ATOM 180 O LYS A 12 -3.702 3.356 -1.308 1.00 0.25 O ATOM 181 CB LYS A 12 -1.833 3.528 -3.781 1.00 0.18 C ATOM 182 CG LYS A 12 -2.493 2.564 -4.754 1.00 0.22 C ATOM 183 CD LYS A 12 -1.477 1.700 -5.491 1.00 0.29 C ATOM 184 CE LYS A 12 -0.932 2.382 -6.745 1.00 0.65 C ATOM 185 NZ LYS A 12 -0.113 3.583 -6.437 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.241 5.086 -1.885 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.249 5.119 -4.001 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -1.030 4.056 -4.294 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.375 2.958 -2.973 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.187 1.922 -4.211 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -3.081 3.128 -5.478 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.650 1.464 -4.821 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -1.942 0.754 -5.768 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -0.328 1.670 -7.307 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -1.764 2.670 -7.387 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 0.544 3.766 -7.222 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -0.737 4.405 -6.310 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 0.428 3.420 -5.564 1.00 1.58 H new ATOM 199 N ARG A 13 -5.117 3.840 -2.982 1.00 0.23 N ATOM 200 CA ARG A 13 -6.290 3.293 -2.298 1.00 0.24 C ATOM 201 C ARG A 13 -6.519 1.825 -2.650 1.00 0.17 C ATOM 202 O ARG A 13 -6.190 1.381 -3.753 1.00 0.20 O ATOM 203 CB ARG A 13 -7.537 4.117 -2.638 1.00 0.36 C ATOM 204 CG ARG A 13 -7.894 4.116 -4.119 1.00 1.04 C ATOM 205 CD ARG A 13 -9.148 4.931 -4.391 1.00 1.28 C ATOM 206 NE ARG A 13 -10.328 4.352 -3.752 1.00 1.98 N ATOM 207 CZ ARG A 13 -11.515 4.950 -3.696 1.00 2.53 C ATOM 208 NH1 ARG A 13 -11.679 6.163 -4.213 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -12.535 4.333 -3.115 1.00 3.50 N ATOM 0 H ARG A 13 -5.304 4.197 -3.919 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.101 3.352 -1.226 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.383 3.729 -2.070 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.380 5.146 -2.313 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -7.063 4.523 -4.695 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -8.045 3.091 -4.457 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -9.004 5.949 -4.030 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -9.313 4.994 -5.467 1.00 1.28 H new ATOM 0 HE ARG A 13 -10.236 3.432 -3.322 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -10.893 6.639 -4.655 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -12.591 6.618 -4.168 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -12.407 3.404 -2.714 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -13.447 4.787 -3.070 1.00 3.50 H new ATOM 223 N PHE A 14 -7.085 1.076 -1.701 1.00 0.14 N ATOM 224 CA PHE A 14 -7.356 -0.347 -1.886 1.00 0.12 C ATOM 225 C PHE A 14 -8.703 -0.724 -1.284 1.00 0.13 C ATOM 226 O PHE A 14 -9.260 0.004 -0.455 1.00 0.20 O ATOM 227 CB PHE A 14 -6.257 -1.191 -1.240 1.00 0.15 C ATOM 228 CG PHE A 14 -4.897 -0.903 -1.788 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.023 -0.085 -1.098 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.491 -1.458 -2.985 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.764 0.175 -1.594 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.234 -1.202 -3.487 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.388 -0.352 -2.815 1.00 0.22 C ATOM 0 H PHE A 14 -7.366 1.438 -0.790 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.379 -0.545 -2.958 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.254 -1.012 -0.165 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.485 -2.247 -1.386 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.330 0.355 -0.161 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -5.165 -2.099 -3.533 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.075 0.787 -1.032 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.914 -1.668 -4.407 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.429 -0.096 -3.241 1.00 0.22 H new ATOM 243 N THR A 15 -9.217 -1.865 -1.710 1.00 0.15 N ATOM 244 CA THR A 15 -10.511 -2.344 -1.263 1.00 0.16 C ATOM 245 C THR A 15 -10.376 -3.463 -0.233 1.00 0.15 C ATOM 246 O THR A 15 -11.320 -3.754 0.501 1.00 0.24 O ATOM 247 CB THR A 15 -11.344 -2.848 -2.454 1.00 0.30 C ATOM 248 OG1 THR A 15 -10.563 -3.750 -3.254 1.00 1.39 O ATOM 249 CG2 THR A 15 -11.821 -1.688 -3.317 1.00 1.29 C ATOM 0 H THR A 15 -8.750 -2.483 -2.373 1.00 0.15 H new ATOM 0 HA THR A 15 -11.018 -1.501 -0.792 1.00 0.16 H new ATOM 0 HB THR A 15 -12.216 -3.369 -2.059 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.101 -4.067 -4.009 1.00 1.39 H new ATOM 0 HG21 THR A 15 -12.407 -2.072 -4.152 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.438 -1.019 -2.718 1.00 1.29 H new ATOM 0 HG23 THR A 15 -10.959 -1.141 -3.700 1.00 1.29 H new ATOM 257 N ARG A 16 -9.199 -4.084 -0.175 1.00 0.17 N ATOM 258 CA ARG A 16 -8.966 -5.183 0.758 1.00 0.27 C ATOM 259 C ARG A 16 -7.620 -5.021 1.465 1.00 0.21 C ATOM 260 O ARG A 16 -6.657 -4.484 0.907 1.00 0.21 O ATOM 261 CB ARG A 16 -9.039 -6.530 0.029 1.00 0.45 C ATOM 262 CG ARG A 16 -7.951 -6.736 -1.010 1.00 0.85 C ATOM 263 CD ARG A 16 -8.213 -7.964 -1.870 1.00 0.79 C ATOM 264 NE ARG A 16 -9.438 -7.822 -2.654 1.00 1.28 N ATOM 265 CZ ARG A 16 -9.525 -8.078 -3.959 1.00 1.66 C ATOM 266 NH1 ARG A 16 -8.461 -8.505 -4.634 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -10.680 -7.905 -4.588 1.00 2.76 N ATOM 0 H ARG A 16 -8.397 -3.846 -0.759 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.749 -5.160 1.516 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.980 -7.332 0.765 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -10.011 -6.615 -0.457 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -7.886 -5.854 -1.647 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -6.988 -6.841 -0.511 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -7.369 -8.126 -2.540 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -8.288 -8.845 -1.233 1.00 0.79 H new ATOM 0 HE ARG A 16 -10.280 -7.507 -2.172 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -7.572 -8.638 -4.153 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -8.535 -8.699 -5.633 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -11.497 -7.577 -4.073 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -10.751 -8.100 -5.587 1.00 2.76 H new ATOM 281 N SER A 17 -7.581 -5.488 2.709 1.00 0.26 N ATOM 282 CA SER A 17 -6.442 -5.285 3.594 1.00 0.28 C ATOM 283 C SER A 17 -5.216 -6.066 3.146 1.00 0.23 C ATOM 284 O SER A 17 -4.092 -5.604 3.320 1.00 0.21 O ATOM 285 CB SER A 17 -6.821 -5.684 5.018 1.00 0.40 C ATOM 286 OG SER A 17 -7.472 -6.944 5.036 1.00 1.27 O ATOM 0 H SER A 17 -8.342 -6.020 3.132 1.00 0.26 H new ATOM 0 HA SER A 17 -6.183 -4.227 3.558 1.00 0.28 H new ATOM 0 HB2 SER A 17 -5.926 -5.724 5.639 1.00 0.40 H new ATOM 0 HB3 SER A 17 -7.475 -4.926 5.450 1.00 0.40 H new ATOM 0 HG SER A 17 -7.704 -7.179 5.959 1.00 1.27 H new ATOM 292 N ASP A 18 -5.432 -7.247 2.577 1.00 0.25 N ATOM 293 CA ASP A 18 -4.325 -8.074 2.104 1.00 0.22 C ATOM 294 C ASP A 18 -3.613 -7.393 0.948 1.00 0.17 C ATOM 295 O ASP A 18 -2.394 -7.474 0.825 1.00 0.16 O ATOM 296 CB ASP A 18 -4.807 -9.462 1.670 1.00 0.29 C ATOM 297 CG ASP A 18 -5.266 -10.321 2.830 1.00 1.32 C ATOM 298 OD1 ASP A 18 -6.491 -10.391 3.081 1.00 2.08 O ATOM 299 OD2 ASP A 18 -4.407 -10.917 3.511 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.357 -7.652 2.432 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.630 -8.199 2.934 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.628 -9.350 0.962 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -4.000 -9.973 1.145 1.00 0.29 H new ATOM 304 N GLU A 19 -4.382 -6.706 0.115 1.00 0.17 N ATOM 305 CA GLU A 19 -3.826 -5.984 -1.017 1.00 0.17 C ATOM 306 C GLU A 19 -3.000 -4.808 -0.522 1.00 0.12 C ATOM 307 O GLU A 19 -1.862 -4.618 -0.943 1.00 0.14 O ATOM 308 CB GLU A 19 -4.941 -5.495 -1.937 1.00 0.26 C ATOM 309 CG GLU A 19 -4.441 -4.861 -3.220 1.00 0.35 C ATOM 310 CD GLU A 19 -3.614 -5.808 -4.063 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.156 -6.834 -4.525 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.421 -5.520 -4.285 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.396 -6.634 0.204 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.183 -6.658 -1.583 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.589 -6.336 -2.186 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.552 -4.771 -1.399 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.294 -4.514 -3.804 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.843 -3.983 -2.976 1.00 0.35 H new ATOM 319 N LEU A 20 -3.576 -4.034 0.395 1.00 0.12 N ATOM 320 CA LEU A 20 -2.864 -2.926 1.011 1.00 0.13 C ATOM 321 C LEU A 20 -1.602 -3.421 1.707 1.00 0.13 C ATOM 322 O LEU A 20 -0.549 -2.806 1.604 1.00 0.16 O ATOM 323 CB LEU A 20 -3.763 -2.200 2.015 1.00 0.16 C ATOM 324 CG LEU A 20 -3.044 -1.193 2.916 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.439 -0.069 2.094 1.00 0.23 C ATOM 326 CD2 LEU A 20 -3.995 -0.633 3.955 1.00 0.26 C ATOM 0 H LEU A 20 -4.533 -4.157 0.725 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.580 -2.227 0.225 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.548 -1.679 1.467 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.253 -2.943 2.644 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.237 -1.715 3.430 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.933 0.634 2.756 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.720 -0.482 1.386 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.228 0.449 1.549 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.465 0.081 4.586 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.824 -0.131 3.456 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.380 -1.445 4.571 1.00 0.26 H new ATOM 338 N GLN A 21 -1.717 -4.541 2.405 1.00 0.14 N ATOM 339 CA GLN A 21 -0.585 -5.112 3.120 1.00 0.18 C ATOM 340 C GLN A 21 0.516 -5.522 2.149 1.00 0.13 C ATOM 341 O GLN A 21 1.694 -5.233 2.378 1.00 0.14 O ATOM 342 CB GLN A 21 -1.028 -6.311 3.959 1.00 0.26 C ATOM 343 CG GLN A 21 0.063 -6.845 4.871 1.00 1.03 C ATOM 344 CD GLN A 21 0.579 -5.793 5.834 1.00 1.68 C ATOM 345 OE1 GLN A 21 0.050 -5.627 6.933 1.00 2.43 O ATOM 346 NE2 GLN A 21 1.616 -5.077 5.429 1.00 2.23 N ATOM 0 H GLN A 21 -2.583 -5.073 2.492 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.187 -4.349 3.789 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.888 -6.024 4.563 1.00 0.26 H new ATOM 0 HB3 GLN A 21 -1.358 -7.109 3.294 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -0.323 -7.693 5.437 1.00 1.03 H new ATOM 0 HG3 GLN A 21 0.890 -7.216 4.265 1.00 1.03 H new ATOM 0 HE21 GLN A 21 2.025 -5.246 4.510 1.00 2.23 H new ATOM 0 HE22 GLN A 21 2.006 -4.356 6.036 1.00 2.23 H new ATOM 355 N ARG A 22 0.125 -6.184 1.064 1.00 0.13 N ATOM 356 CA ARG A 22 1.069 -6.551 0.016 1.00 0.15 C ATOM 357 C ARG A 22 1.742 -5.304 -0.525 1.00 0.13 C ATOM 358 O ARG A 22 2.961 -5.259 -0.693 1.00 0.17 O ATOM 359 CB ARG A 22 0.370 -7.284 -1.130 1.00 0.25 C ATOM 360 CG ARG A 22 -0.057 -8.703 -0.801 1.00 1.01 C ATOM 361 CD ARG A 22 -0.795 -9.329 -1.974 1.00 1.50 C ATOM 362 NE ARG A 22 -1.205 -10.705 -1.700 1.00 2.22 N ATOM 363 CZ ARG A 22 -1.932 -11.444 -2.538 1.00 3.08 C ATOM 364 NH1 ARG A 22 -2.344 -10.934 -3.696 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 -2.247 -12.693 -2.219 1.00 3.93 N ATOM 0 H ARG A 22 -0.836 -6.476 0.889 1.00 0.13 H new ATOM 0 HA ARG A 22 1.812 -7.219 0.451 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.510 -6.713 -1.427 1.00 0.25 H new ATOM 0 HB3 ARG A 22 1.039 -7.309 -1.990 1.00 0.25 H new ATOM 0 HG2 ARG A 22 0.819 -9.303 -0.554 1.00 1.01 H new ATOM 0 HG3 ARG A 22 -0.700 -8.700 0.079 1.00 1.01 H new ATOM 0 HD2 ARG A 22 -1.675 -8.730 -2.209 1.00 1.50 H new ATOM 0 HD3 ARG A 22 -0.154 -9.312 -2.855 1.00 1.50 H new ATOM 0 HE ARG A 22 -0.918 -11.124 -0.816 1.00 2.22 H new ATOM 0 HH11 ARG A 22 -2.104 -9.975 -3.945 1.00 3.46 H new ATOM 0 HH12 ARG A 22 -2.900 -11.503 -4.335 1.00 3.46 H new ATOM 0 HH21 ARG A 22 -1.933 -13.088 -1.332 1.00 3.93 H new ATOM 0 HH22 ARG A 22 -2.803 -13.258 -2.860 1.00 3.93 H new ATOM 379 N HIS A 23 0.932 -4.290 -0.775 1.00 0.13 N ATOM 380 CA HIS A 23 1.419 -3.023 -1.279 1.00 0.16 C ATOM 381 C HIS A 23 2.376 -2.363 -0.284 1.00 0.19 C ATOM 382 O HIS A 23 3.420 -1.863 -0.675 1.00 0.25 O ATOM 383 CB HIS A 23 0.245 -2.092 -1.600 1.00 0.15 C ATOM 384 CG HIS A 23 0.680 -0.695 -1.888 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.970 -0.205 -3.158 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.956 0.303 -1.023 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.429 1.051 -3.009 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.428 1.367 -1.741 1.00 0.19 N ATOM 0 H HIS A 23 -0.078 -4.324 -0.634 1.00 0.13 H new ATOM 0 HA HIS A 23 1.974 -3.214 -2.197 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.299 -2.483 -2.460 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.449 -2.086 -0.759 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.856 -0.706 -4.039 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.827 0.268 0.049 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.749 1.698 -3.813 1.00 0.18 H new ATOM 396 N LYS A 24 2.022 -2.362 0.996 1.00 0.19 N ATOM 397 CA LYS A 24 2.872 -1.759 2.027 1.00 0.25 C ATOM 398 C LYS A 24 4.263 -2.379 2.006 1.00 0.23 C ATOM 399 O LYS A 24 5.262 -1.723 2.328 1.00 0.28 O ATOM 400 CB LYS A 24 2.256 -1.924 3.419 1.00 0.32 C ATOM 401 CG LYS A 24 0.991 -1.103 3.637 1.00 0.37 C ATOM 402 CD LYS A 24 0.446 -1.261 5.049 1.00 0.54 C ATOM 403 CE LYS A 24 1.385 -0.665 6.093 1.00 1.15 C ATOM 404 NZ LYS A 24 1.592 0.795 5.892 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.156 -2.770 1.348 1.00 0.19 H new ATOM 0 HA LYS A 24 2.951 -0.695 1.806 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.026 -2.977 3.581 1.00 0.32 H new ATOM 0 HB3 LYS A 24 2.995 -1.640 4.168 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.204 -0.051 3.446 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.231 -1.410 2.918 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.528 -0.776 5.118 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.291 -2.319 5.262 1.00 0.54 H new ATOM 0 HE2 LYS A 24 0.977 -0.839 7.089 1.00 1.15 H new ATOM 0 HE3 LYS A 24 2.347 -1.176 6.049 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 2.018 1.206 6.747 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 2.226 0.947 5.082 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 0.677 1.253 5.706 1.00 1.57 H new ATOM 418 N ARG A 25 4.325 -3.638 1.594 1.00 0.20 N ATOM 419 CA ARG A 25 5.586 -4.355 1.517 1.00 0.22 C ATOM 420 C ARG A 25 6.458 -3.830 0.376 1.00 0.32 C ATOM 421 O ARG A 25 7.605 -4.240 0.230 1.00 0.47 O ATOM 422 CB ARG A 25 5.328 -5.854 1.357 1.00 0.21 C ATOM 423 CG ARG A 25 4.599 -6.451 2.545 1.00 0.26 C ATOM 424 CD ARG A 25 4.297 -7.928 2.355 1.00 0.77 C ATOM 425 NE ARG A 25 3.551 -8.472 3.489 1.00 1.30 N ATOM 426 CZ ARG A 25 2.647 -9.447 3.396 1.00 1.94 C ATOM 427 NH1 ARG A 25 2.391 -10.013 2.225 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 2.005 -9.860 4.481 1.00 2.76 N ATOM 0 H ARG A 25 3.512 -4.184 1.307 1.00 0.20 H new ATOM 0 HA ARG A 25 6.130 -4.188 2.447 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.742 -6.024 0.454 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.279 -6.370 1.222 1.00 0.21 H new ATOM 0 HG2 ARG A 25 5.203 -6.319 3.443 1.00 0.26 H new ATOM 0 HG3 ARG A 25 3.667 -5.910 2.705 1.00 0.26 H new ATOM 0 HD2 ARG A 25 3.723 -8.068 1.439 1.00 0.77 H new ATOM 0 HD3 ARG A 25 5.230 -8.479 2.234 1.00 0.77 H new ATOM 0 HE ARG A 25 3.735 -8.079 4.412 1.00 1.30 H new ATOM 0 HH11 ARG A 25 2.887 -9.703 1.389 1.00 2.22 H new ATOM 0 HH12 ARG A 25 1.698 -10.759 2.160 1.00 2.22 H new ATOM 0 HH21 ARG A 25 2.203 -9.431 5.385 1.00 2.76 H new ATOM 0 HH22 ARG A 25 1.313 -10.606 4.411 1.00 2.76 H new ATOM 442 N THR A 26 5.914 -2.922 -0.431 1.00 0.31 N ATOM 443 CA THR A 26 6.688 -2.299 -1.495 1.00 0.41 C ATOM 444 C THR A 26 7.470 -1.106 -0.948 1.00 0.48 C ATOM 445 O THR A 26 8.450 -0.668 -1.550 1.00 0.63 O ATOM 446 CB THR A 26 5.804 -1.845 -2.690 1.00 0.41 C ATOM 447 OG1 THR A 26 6.583 -1.826 -3.896 1.00 1.27 O ATOM 448 CG2 THR A 26 5.215 -0.457 -2.472 1.00 1.04 C ATOM 0 H THR A 26 4.947 -2.605 -0.367 1.00 0.31 H new ATOM 0 HA THR A 26 7.378 -3.055 -1.870 1.00 0.41 H new ATOM 0 HB THR A 26 4.985 -2.560 -2.771 1.00 0.41 H new ATOM 0 HG1 THR A 26 6.019 -1.541 -4.645 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.605 -0.181 -3.332 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.596 -0.461 -1.575 1.00 1.04 H new ATOM 0 HG23 THR A 26 6.022 0.266 -2.353 1.00 1.04 H new ATOM 456 N HIS A 27 7.035 -0.580 0.194 1.00 0.44 N ATOM 457 CA HIS A 27 7.737 0.525 0.830 1.00 0.56 C ATOM 458 C HIS A 27 8.724 -0.017 1.855 1.00 0.67 C ATOM 459 O HIS A 27 9.879 0.408 1.908 1.00 0.83 O ATOM 460 CB HIS A 27 6.767 1.492 1.516 1.00 0.55 C ATOM 461 CG HIS A 27 5.783 2.163 0.603 1.00 0.44 C ATOM 462 ND1 HIS A 27 6.113 3.141 -0.336 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.438 2.009 0.526 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.968 3.542 -0.929 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.961 2.878 -0.429 1.00 0.29 N ATOM 0 H HIS A 27 6.205 -0.900 0.693 1.00 0.44 H new ATOM 0 HA HIS A 27 8.268 1.075 0.053 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.215 0.946 2.281 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.346 2.260 2.028 1.00 0.55 H new ATOM 0 HD1 HIS A 27 7.050 3.490 -0.538 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.844 1.323 1.112 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.896 4.296 -1.699 1.00 0.30 H new