USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 -146:sc= 1.35 USER MOD Set 1.2: A 9 CYS SG : rot -148:sc= 0.454 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.12 K(o=0.7,f=0.16) USER MOD Set 1.4: A 26 HIS : no HE2:sc= 0.0181 K(o=0.7,f=-0.29) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0115 (180deg=-0.143) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0439 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0155 USER MOD Single : A 20 GLN : amide:sc= -1.7! C(o=-1.7!,f=-7.2!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.201 -1.838 2.192 1.00 0.48 N ATOM 28 CA PRO A 2 10.185 -1.676 1.160 1.00 0.37 C ATOM 29 C PRO A 2 8.777 -1.762 1.730 1.00 0.31 C ATOM 30 O PRO A 2 8.461 -2.662 2.513 1.00 0.43 O ATOM 31 CB PRO A 2 10.455 -2.841 0.212 1.00 0.45 C ATOM 32 CG PRO A 2 11.049 -3.901 1.073 1.00 0.58 C ATOM 33 CD PRO A 2 11.805 -3.186 2.170 1.00 0.63 C ATOM 0 HA PRO A 2 10.239 -0.701 0.676 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.537 -3.186 -0.263 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.138 -2.551 -0.587 1.00 0.45 H new ATOM 0 HG2 PRO A 2 10.273 -4.542 1.491 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.716 -4.542 0.496 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.691 -3.691 3.129 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.873 -3.143 1.957 1.00 0.63 H new ATOM 41 N PHE A 3 7.937 -0.826 1.332 1.00 0.19 N ATOM 42 CA PHE A 3 6.565 -0.777 1.805 1.00 0.16 C ATOM 43 C PHE A 3 5.700 -1.687 0.947 1.00 0.15 C ATOM 44 O PHE A 3 5.200 -1.281 -0.100 1.00 0.18 O ATOM 45 CB PHE A 3 6.049 0.663 1.766 1.00 0.14 C ATOM 46 CG PHE A 3 6.806 1.589 2.670 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.800 2.406 2.163 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.523 1.644 4.025 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.500 3.262 2.989 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.220 2.497 4.857 1.00 0.25 C ATOM 51 CZ PHE A 3 8.207 3.299 4.348 1.00 0.21 C ATOM 0 H PHE A 3 8.182 -0.083 0.677 1.00 0.19 H new ATOM 0 HA PHE A 3 6.521 -1.125 2.837 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.109 1.035 0.743 1.00 0.14 H new ATOM 0 HB3 PHE A 3 4.996 0.672 2.047 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.031 2.374 1.109 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.749 1.013 4.435 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.271 3.900 2.582 1.00 0.17 H new ATOM 0 HE2 PHE A 3 6.987 2.532 5.911 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.757 3.960 5.002 1.00 0.21 H new ATOM 80 N CYS A 5 2.542 -4.255 0.079 1.00 0.13 N ATOM 81 CA CYS A 5 1.155 -4.585 0.345 1.00 0.18 C ATOM 82 C CYS A 5 1.023 -6.058 0.709 1.00 0.29 C ATOM 83 O CYS A 5 1.646 -6.921 0.087 1.00 0.33 O ATOM 84 CB CYS A 5 0.295 -4.266 -0.879 1.00 0.13 C ATOM 85 SG CYS A 5 -1.392 -4.910 -0.790 1.00 0.20 S ATOM 0 HA CYS A 5 0.808 -3.985 1.186 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.252 -3.184 -1.007 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.781 -4.673 -1.766 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.794 -5.241 -1.981 1.00 0.20 H new ATOM 90 N THR A 6 0.219 -6.339 1.718 1.00 0.42 N ATOM 91 CA THR A 6 -0.011 -7.701 2.158 1.00 0.57 C ATOM 92 C THR A 6 -1.480 -8.078 2.019 1.00 0.46 C ATOM 93 O THR A 6 -1.973 -8.974 2.705 1.00 0.49 O ATOM 94 CB THR A 6 0.440 -7.891 3.617 1.00 0.85 C ATOM 95 OG1 THR A 6 -0.017 -6.789 4.414 1.00 1.31 O ATOM 96 CG2 THR A 6 1.954 -8.000 3.706 1.00 1.22 C ATOM 0 H THR A 6 -0.289 -5.634 2.252 1.00 0.42 H new ATOM 0 HA THR A 6 0.581 -8.357 1.520 1.00 0.57 H new ATOM 0 HB THR A 6 0.006 -8.817 3.994 1.00 0.85 H new ATOM 0 HG1 THR A 6 0.271 -6.915 5.342 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.249 -8.134 4.747 1.00 1.22 H new ATOM 0 HG22 THR A 6 2.292 -8.855 3.120 1.00 1.22 H new ATOM 0 HG23 THR A 6 2.408 -7.090 3.315 1.00 1.22 H new ATOM 104 N TRP A 7 -2.178 -7.397 1.123 1.00 0.44 N ATOM 105 CA TRP A 7 -3.585 -7.666 0.903 1.00 0.38 C ATOM 106 C TRP A 7 -3.732 -8.790 -0.114 1.00 0.51 C ATOM 107 O TRP A 7 -4.009 -8.558 -1.295 1.00 0.61 O ATOM 108 CB TRP A 7 -4.296 -6.406 0.417 1.00 0.39 C ATOM 109 CG TRP A 7 -5.741 -6.342 0.803 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.772 -7.050 0.262 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.312 -5.504 1.810 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.951 -6.709 0.880 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.694 -5.761 1.834 1.00 0.59 C ATOM 114 CE3 TRP A 7 -5.785 -4.563 2.696 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.558 -5.109 2.710 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -6.640 -3.916 3.565 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.014 -4.192 3.568 1.00 0.82 C ATOM 0 H TRP A 7 -1.791 -6.656 0.539 1.00 0.44 H new ATOM 0 HA TRP A 7 -4.045 -7.973 1.842 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.783 -5.532 0.819 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -4.217 -6.351 -0.669 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.677 -7.773 -0.535 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.868 -7.099 0.663 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -4.727 -4.345 2.701 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.617 -5.319 2.712 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.244 -3.185 4.254 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -8.657 -3.670 4.262 1.00 0.82 H new ATOM 146 N CYS A 9 -2.517 -9.688 -3.534 1.00 0.41 N ATOM 147 CA CYS A 9 -1.844 -8.485 -3.988 1.00 0.30 C ATOM 148 C CYS A 9 -0.640 -8.183 -3.099 1.00 0.26 C ATOM 149 O CYS A 9 -0.737 -8.245 -1.872 1.00 0.34 O ATOM 150 CB CYS A 9 -2.830 -7.320 -3.979 1.00 0.29 C ATOM 151 SG CYS A 9 -2.110 -5.723 -4.393 1.00 0.23 S ATOM 0 HA CYS A 9 -1.481 -8.634 -5.005 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.633 -7.535 -4.684 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.284 -7.253 -2.990 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.738 -4.784 -3.750 1.00 0.23 H new ATOM 156 N GLY A 10 0.491 -7.866 -3.718 1.00 0.25 N ATOM 157 CA GLY A 10 1.701 -7.606 -2.966 1.00 0.27 C ATOM 158 C GLY A 10 2.660 -6.689 -3.697 1.00 0.21 C ATOM 159 O GLY A 10 3.791 -7.071 -3.991 1.00 0.30 O ATOM 0 H GLY A 10 0.590 -7.785 -4.730 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.439 -7.160 -2.007 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.201 -8.551 -2.752 1.00 0.27 H new ATOM 163 N LYS A 11 2.207 -5.483 -4.002 1.00 0.17 N ATOM 164 CA LYS A 11 3.051 -4.491 -4.661 1.00 0.16 C ATOM 165 C LYS A 11 3.931 -3.780 -3.639 1.00 0.16 C ATOM 166 O LYS A 11 3.538 -3.616 -2.485 1.00 0.21 O ATOM 167 CB LYS A 11 2.181 -3.482 -5.411 1.00 0.24 C ATOM 168 CG LYS A 11 1.361 -4.107 -6.527 1.00 0.75 C ATOM 169 CD LYS A 11 0.494 -3.073 -7.221 1.00 0.58 C ATOM 170 CE LYS A 11 -0.334 -3.691 -8.338 1.00 1.49 C ATOM 171 NZ LYS A 11 0.520 -4.224 -9.432 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.258 -5.164 -3.804 1.00 0.17 H new ATOM 0 HA LYS A 11 3.698 -4.998 -5.377 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.509 -2.996 -4.704 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.819 -2.704 -5.830 1.00 0.24 H new ATOM 0 HG2 LYS A 11 2.027 -4.573 -7.253 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.731 -4.898 -6.119 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.169 -2.606 -6.493 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.125 -2.284 -7.630 1.00 0.58 H new ATOM 0 HE2 LYS A 11 -0.948 -4.495 -7.932 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -1.015 -2.942 -8.742 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 -0.072 -4.449 -10.257 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 1.228 -3.510 -9.699 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 1.003 -5.086 -9.107 1.00 2.05 H new ATOM 185 N ARG A 12 5.122 -3.374 -4.057 1.00 0.14 N ATOM 186 CA ARG A 12 6.056 -2.714 -3.155 1.00 0.17 C ATOM 187 C ARG A 12 6.214 -1.245 -3.514 1.00 0.15 C ATOM 188 O ARG A 12 6.240 -0.882 -4.689 1.00 0.24 O ATOM 189 CB ARG A 12 7.418 -3.412 -3.188 1.00 0.26 C ATOM 190 CG ARG A 12 7.363 -4.857 -2.730 1.00 0.83 C ATOM 191 CD ARG A 12 8.725 -5.527 -2.803 1.00 0.78 C ATOM 192 NE ARG A 12 8.662 -6.923 -2.372 1.00 1.85 N ATOM 193 CZ ARG A 12 9.557 -7.499 -1.568 1.00 2.32 C ATOM 194 NH1 ARG A 12 10.623 -6.820 -1.159 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.395 -8.761 -1.193 1.00 3.36 N ATOM 0 H ARG A 12 5.463 -3.489 -5.011 1.00 0.14 H new ATOM 0 HA ARG A 12 5.650 -2.780 -2.145 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.813 -3.375 -4.203 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.115 -2.864 -2.554 1.00 0.26 H new ATOM 0 HG2 ARG A 12 6.992 -4.899 -1.706 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.654 -5.407 -3.349 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.101 -5.478 -3.825 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.432 -4.984 -2.176 1.00 0.78 H new ATOM 0 HE ARG A 12 7.885 -7.492 -2.707 1.00 1.85 H new ATOM 0 HH11 ARG A 12 10.759 -5.855 -1.460 1.00 2.15 H new ATOM 0 HH12 ARG A 12 11.305 -7.264 -0.544 1.00 2.15 H new ATOM 0 HH21 ARG A 12 8.586 -9.290 -1.519 1.00 3.36 H new ATOM 0 HH22 ARG A 12 10.079 -9.202 -0.578 1.00 3.36 H new ATOM 209 N PHE A 13 6.307 -0.410 -2.492 1.00 0.10 N ATOM 210 CA PHE A 13 6.445 1.026 -2.668 1.00 0.10 C ATOM 211 C PHE A 13 7.626 1.538 -1.854 1.00 0.12 C ATOM 212 O PHE A 13 7.998 0.938 -0.846 1.00 0.18 O ATOM 213 CB PHE A 13 5.161 1.728 -2.218 1.00 0.12 C ATOM 214 CG PHE A 13 3.934 1.234 -2.926 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.502 1.837 -4.094 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.220 0.157 -2.426 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.379 1.375 -4.750 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.098 -0.308 -3.076 1.00 0.20 C ATOM 219 CZ PHE A 13 1.677 0.302 -4.241 1.00 0.21 C ATOM 0 H PHE A 13 6.289 -0.709 -1.517 1.00 0.10 H new ATOM 0 HA PHE A 13 6.621 1.241 -3.722 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.035 1.586 -1.145 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.263 2.800 -2.388 1.00 0.12 H new ATOM 0 HD1 PHE A 13 4.049 2.677 -4.496 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.547 -0.324 -1.516 1.00 0.16 H new ATOM 0 HE1 PHE A 13 2.050 1.853 -5.661 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.549 -1.147 -2.675 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.798 -0.061 -4.754 1.00 0.21 H new ATOM 229 N THR A 14 8.219 2.635 -2.291 1.00 0.15 N ATOM 230 CA THR A 14 9.323 3.240 -1.559 1.00 0.17 C ATOM 231 C THR A 14 8.828 4.337 -0.624 1.00 0.13 C ATOM 232 O THR A 14 9.610 4.950 0.105 1.00 0.24 O ATOM 233 CB THR A 14 10.367 3.824 -2.523 1.00 0.28 C ATOM 234 OG1 THR A 14 9.716 4.322 -3.700 1.00 0.85 O ATOM 235 CG2 THR A 14 11.406 2.777 -2.904 1.00 0.95 C ATOM 0 H THR A 14 7.957 3.125 -3.146 1.00 0.15 H new ATOM 0 HA THR A 14 9.787 2.453 -0.965 1.00 0.17 H new ATOM 0 HB THR A 14 10.880 4.643 -2.019 1.00 0.28 H new ATOM 0 HG1 THR A 14 10.385 4.695 -4.311 1.00 0.85 H new ATOM 0 HG21 THR A 14 12.133 3.217 -3.587 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.917 2.428 -2.007 1.00 0.95 H new ATOM 0 HG23 THR A 14 10.913 1.936 -3.391 1.00 0.95 H new ATOM 243 N ARG A 15 7.522 4.569 -0.639 1.00 0.13 N ATOM 244 CA ARG A 15 6.920 5.628 0.157 1.00 0.18 C ATOM 245 C ARG A 15 5.709 5.091 0.920 1.00 0.14 C ATOM 246 O ARG A 15 4.850 4.404 0.353 1.00 0.13 O ATOM 247 CB ARG A 15 6.502 6.792 -0.750 1.00 0.31 C ATOM 248 CG ARG A 15 7.632 7.332 -1.617 1.00 0.38 C ATOM 249 CD ARG A 15 7.153 8.428 -2.555 1.00 0.91 C ATOM 250 NE ARG A 15 6.635 9.586 -1.829 1.00 1.61 N ATOM 251 CZ ARG A 15 5.810 10.492 -2.354 1.00 2.07 C ATOM 252 NH1 ARG A 15 5.387 10.377 -3.610 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 5.410 11.518 -1.618 1.00 3.12 N ATOM 0 H ARG A 15 6.857 4.034 -1.197 1.00 0.13 H new ATOM 0 HA ARG A 15 7.654 5.989 0.878 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.687 6.463 -1.395 1.00 0.31 H new ATOM 0 HB3 ARG A 15 6.113 7.601 -0.131 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.425 7.722 -0.979 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.063 6.518 -2.200 1.00 0.38 H new ATOM 0 HD2 ARG A 15 7.977 8.742 -3.196 1.00 0.91 H new ATOM 0 HD3 ARG A 15 6.375 8.032 -3.207 1.00 0.91 H new ATOM 0 HE ARG A 15 6.923 9.709 -0.858 1.00 1.61 H new ATOM 0 HH11 ARG A 15 5.694 9.590 -4.181 1.00 1.87 H new ATOM 0 HH12 ARG A 15 4.756 11.076 -4.002 1.00 1.87 H new ATOM 0 HH21 ARG A 15 5.733 11.612 -0.655 1.00 3.12 H new ATOM 0 HH22 ARG A 15 4.779 12.214 -2.014 1.00 3.12 H new ATOM 267 N SER A 16 5.652 5.410 2.208 1.00 0.15 N ATOM 268 CA SER A 16 4.609 4.901 3.089 1.00 0.14 C ATOM 269 C SER A 16 3.240 5.464 2.719 1.00 0.12 C ATOM 270 O SER A 16 2.231 4.767 2.817 1.00 0.15 O ATOM 271 CB SER A 16 4.953 5.231 4.542 1.00 0.22 C ATOM 272 OG SER A 16 5.373 6.579 4.668 1.00 1.22 O ATOM 0 H SER A 16 6.323 6.025 2.668 1.00 0.15 H new ATOM 0 HA SER A 16 4.559 3.819 2.970 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.083 5.056 5.175 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.742 4.566 4.894 1.00 0.22 H new ATOM 0 HG SER A 16 5.586 6.769 5.605 1.00 1.22 H new ATOM 278 N ASP A 17 3.207 6.723 2.288 1.00 0.14 N ATOM 279 CA ASP A 17 1.960 7.341 1.839 1.00 0.19 C ATOM 280 C ASP A 17 1.456 6.643 0.587 1.00 0.16 C ATOM 281 O ASP A 17 0.251 6.501 0.380 1.00 0.18 O ATOM 282 CB ASP A 17 2.153 8.834 1.560 1.00 0.28 C ATOM 283 CG ASP A 17 0.872 9.514 1.115 1.00 1.40 C ATOM 284 OD1 ASP A 17 0.760 9.854 -0.084 1.00 2.04 O ATOM 285 OD2 ASP A 17 -0.038 9.696 1.953 1.00 2.15 O1- ATOM 0 H ASP A 17 4.023 7.333 2.240 1.00 0.14 H new ATOM 0 HA ASP A 17 1.223 7.235 2.635 1.00 0.19 H new ATOM 0 HB2 ASP A 17 2.526 9.323 2.460 1.00 0.28 H new ATOM 0 HB3 ASP A 17 2.914 8.961 0.790 1.00 0.28 H new ATOM 290 N GLU A 18 2.395 6.190 -0.231 1.00 0.15 N ATOM 291 CA GLU A 18 2.072 5.466 -1.447 1.00 0.16 C ATOM 292 C GLU A 18 1.435 4.131 -1.115 1.00 0.11 C ATOM 293 O GLU A 18 0.411 3.767 -1.692 1.00 0.13 O ATOM 294 CB GLU A 18 3.327 5.255 -2.289 1.00 0.25 C ATOM 295 CG GLU A 18 3.836 6.526 -2.936 1.00 0.40 C ATOM 296 CD GLU A 18 2.958 6.975 -4.081 1.00 1.31 C ATOM 297 OE1 GLU A 18 3.390 6.844 -5.241 1.00 2.28 O ATOM 298 OE2 GLU A 18 1.830 7.446 -3.832 1.00 1.61 O1- ATOM 0 H GLU A 18 3.395 6.314 -0.070 1.00 0.15 H new ATOM 0 HA GLU A 18 1.360 6.058 -2.022 1.00 0.16 H new ATOM 0 HB2 GLU A 18 4.112 4.837 -1.659 1.00 0.25 H new ATOM 0 HB3 GLU A 18 3.116 4.520 -3.066 1.00 0.25 H new ATOM 0 HG2 GLU A 18 3.887 7.317 -2.188 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.851 6.365 -3.300 1.00 0.40 H new ATOM 305 N LEU A 19 2.038 3.411 -0.175 1.00 0.11 N ATOM 306 CA LEU A 19 1.497 2.131 0.258 1.00 0.12 C ATOM 307 C LEU A 19 0.137 2.306 0.923 1.00 0.12 C ATOM 308 O LEU A 19 -0.802 1.568 0.637 1.00 0.14 O ATOM 309 CB LEU A 19 2.452 1.433 1.223 1.00 0.14 C ATOM 310 CG LEU A 19 1.878 0.179 1.888 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.586 -0.896 0.851 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.823 -0.344 2.954 1.00 0.17 C ATOM 0 H LEU A 19 2.897 3.691 0.299 1.00 0.11 H new ATOM 0 HA LEU A 19 1.376 1.512 -0.631 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.359 1.160 0.683 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.744 2.140 2.000 1.00 0.14 H new ATOM 0 HG LEU A 19 0.938 0.449 2.370 1.00 0.15 H new ATOM 0 HD11 LEU A 19 1.179 -1.778 1.346 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.862 -0.518 0.129 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.508 -1.163 0.334 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.396 -1.235 3.414 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.782 -0.594 2.499 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.972 0.421 3.716 1.00 0.17 H new ATOM 324 N GLN A 20 0.034 3.285 1.811 1.00 0.15 N ATOM 325 CA GLN A 20 -1.210 3.529 2.527 1.00 0.19 C ATOM 326 C GLN A 20 -2.321 3.921 1.553 1.00 0.15 C ATOM 327 O GLN A 20 -3.465 3.465 1.673 1.00 0.16 O ATOM 328 CB GLN A 20 -1.004 4.618 3.585 1.00 0.27 C ATOM 329 CG GLN A 20 -2.209 4.843 4.484 1.00 1.15 C ATOM 330 CD GLN A 20 -2.522 3.656 5.382 1.00 1.67 C ATOM 331 OE1 GLN A 20 -2.237 2.504 5.052 1.00 2.11 O ATOM 332 NE2 GLN A 20 -3.127 3.931 6.526 1.00 2.50 N ATOM 0 H GLN A 20 0.794 3.921 2.052 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.511 2.610 3.031 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.147 4.352 4.204 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.757 5.554 3.084 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -2.031 5.722 5.104 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -3.079 5.060 3.865 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -3.348 4.897 6.767 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -3.373 3.177 7.167 1.00 2.50 H new ATOM 341 N ARG A 21 -1.973 4.749 0.577 1.00 0.15 N ATOM 342 CA ARG A 21 -2.915 5.141 -0.462 1.00 0.19 C ATOM 343 C ARG A 21 -3.333 3.919 -1.260 1.00 0.14 C ATOM 344 O ARG A 21 -4.515 3.718 -1.539 1.00 0.16 O ATOM 345 CB ARG A 21 -2.287 6.170 -1.394 1.00 0.28 C ATOM 346 CG ARG A 21 -3.270 6.804 -2.361 1.00 0.90 C ATOM 347 CD ARG A 21 -2.557 7.716 -3.342 1.00 0.92 C ATOM 348 NE ARG A 21 -1.629 8.617 -2.663 1.00 1.52 N ATOM 349 CZ ARG A 21 -1.092 9.691 -3.226 1.00 1.91 C ATOM 350 NH1 ARG A 21 -1.437 10.046 -4.456 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -0.220 10.417 -2.548 1.00 2.78 N ATOM 0 H ARG A 21 -1.045 5.162 0.483 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.790 5.586 0.011 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.825 6.954 -0.795 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -1.490 5.692 -1.963 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.804 6.025 -2.905 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -4.016 7.373 -1.806 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -2.013 7.114 -4.070 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -3.292 8.300 -3.897 1.00 0.92 H new ATOM 0 HE ARG A 21 -1.379 8.407 -1.697 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -2.119 9.492 -4.974 1.00 1.87 H new ATOM 0 HH12 ARG A 21 -1.021 10.873 -4.884 1.00 1.87 H new ATOM 0 HH21 ARG A 21 0.036 10.150 -1.598 1.00 2.78 H new ATOM 0 HH22 ARG A 21 0.197 11.244 -2.975 1.00 2.78 H new ATOM 365 N HIS A 22 -2.352 3.093 -1.603 1.00 0.11 N ATOM 366 CA HIS A 22 -2.608 1.849 -2.302 1.00 0.09 C ATOM 367 C HIS A 22 -3.603 0.994 -1.515 1.00 0.11 C ATOM 368 O HIS A 22 -4.540 0.431 -2.084 1.00 0.15 O ATOM 369 CB HIS A 22 -1.290 1.092 -2.533 1.00 0.11 C ATOM 370 CG HIS A 22 -1.491 -0.308 -3.009 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.470 -0.698 -4.343 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.807 -1.413 -2.297 1.00 0.11 C ATOM 373 CE1 HIS A 22 -1.793 -2.001 -4.389 1.00 0.21 C ATOM 374 NE2 HIS A 22 -1.998 -2.442 -3.178 1.00 0.15 N ATOM 0 H HIS A 22 -1.367 3.268 -1.405 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.048 2.071 -3.274 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.690 1.635 -3.264 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.721 1.075 -1.603 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.249 -0.103 -5.142 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.893 -1.473 -1.222 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -1.871 -2.592 -5.289 1.00 0.21 H new ATOM 382 N LYS A 23 -3.402 0.912 -0.205 1.00 0.13 N ATOM 383 CA LYS A 23 -4.306 0.168 0.663 1.00 0.18 C ATOM 384 C LYS A 23 -5.707 0.768 0.625 1.00 0.17 C ATOM 385 O LYS A 23 -6.706 0.049 0.730 1.00 0.21 O ATOM 386 CB LYS A 23 -3.785 0.147 2.100 1.00 0.26 C ATOM 387 CG LYS A 23 -2.507 -0.657 2.278 1.00 0.57 C ATOM 388 CD LYS A 23 -2.070 -0.684 3.731 1.00 0.99 C ATOM 389 CE LYS A 23 -0.827 -1.537 3.924 1.00 1.50 C ATOM 390 NZ LYS A 23 -0.433 -1.630 5.354 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.620 1.352 0.280 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.354 -0.857 0.295 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.607 1.171 2.427 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.556 -0.266 2.750 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -2.664 -1.676 1.924 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -1.715 -0.225 1.666 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -1.871 0.332 4.071 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -2.879 -1.074 4.348 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -1.009 -2.538 3.532 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -0.004 -1.114 3.348 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 0.419 -2.220 5.442 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -0.234 -0.678 5.722 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -1.208 -2.057 5.901 1.00 1.93 H new ATOM 404 N ARG A 24 -5.780 2.083 0.433 1.00 0.17 N ATOM 405 CA ARG A 24 -7.064 2.768 0.329 1.00 0.23 C ATOM 406 C ARG A 24 -7.797 2.330 -0.938 1.00 0.22 C ATOM 407 O ARG A 24 -8.988 2.583 -1.101 1.00 0.33 O ATOM 408 CB ARG A 24 -6.869 4.287 0.326 1.00 0.34 C ATOM 409 CG ARG A 24 -8.174 5.066 0.352 1.00 0.92 C ATOM 410 CD ARG A 24 -7.934 6.562 0.282 1.00 0.92 C ATOM 411 NE ARG A 24 -9.185 7.316 0.292 1.00 1.57 N ATOM 412 CZ ARG A 24 -9.266 8.630 0.102 1.00 1.89 C ATOM 413 NH1 ARG A 24 -8.168 9.341 -0.133 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -10.446 9.231 0.142 1.00 2.84 N ATOM 0 H ARG A 24 -4.967 2.693 0.347 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.666 2.499 1.197 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.269 4.570 1.191 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -6.303 4.571 -0.561 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -8.799 4.758 -0.486 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -8.723 4.827 1.263 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -7.318 6.871 1.126 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -7.375 6.798 -0.624 1.00 0.92 H new ATOM 0 HE ARG A 24 -10.051 6.802 0.455 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -7.259 8.879 -0.168 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -8.234 10.348 -0.278 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -11.290 8.686 0.318 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -10.510 10.239 -0.003 1.00 2.84 H new ATOM 428 N THR A 25 -7.080 1.671 -1.834 1.00 0.21 N ATOM 429 CA THR A 25 -7.681 1.150 -3.047 1.00 0.27 C ATOM 430 C THR A 25 -8.316 -0.216 -2.777 1.00 0.26 C ATOM 431 O THR A 25 -9.197 -0.659 -3.510 1.00 0.34 O ATOM 432 CB THR A 25 -6.641 1.057 -4.180 1.00 0.37 C ATOM 433 OG1 THR A 25 -5.943 2.308 -4.289 1.00 1.28 O ATOM 434 CG2 THR A 25 -7.306 0.730 -5.509 1.00 1.04 C ATOM 0 H THR A 25 -6.081 1.485 -1.742 1.00 0.21 H new ATOM 0 HA THR A 25 -8.463 1.838 -3.368 1.00 0.27 H new ATOM 0 HB THR A 25 -5.941 0.256 -3.941 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.280 2.251 -5.008 1.00 1.28 H new ATOM 0 HG21 THR A 25 -6.548 0.671 -6.290 1.00 1.04 H new ATOM 0 HG22 THR A 25 -7.823 -0.226 -5.432 1.00 1.04 H new ATOM 0 HG23 THR A 25 -8.024 1.511 -5.759 1.00 1.04 H new ATOM 442 N HIS A 26 -7.881 -0.870 -1.702 1.00 0.22 N ATOM 443 CA HIS A 26 -8.497 -2.120 -1.276 1.00 0.25 C ATOM 444 C HIS A 26 -9.696 -1.824 -0.388 1.00 0.32 C ATOM 445 O HIS A 26 -10.729 -2.484 -0.480 1.00 0.40 O ATOM 446 CB HIS A 26 -7.511 -3.010 -0.512 1.00 0.27 C ATOM 447 CG HIS A 26 -6.428 -3.614 -1.350 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.638 -4.611 -2.300 1.00 0.26 N ATOM 449 CD2 HIS A 26 -5.094 -3.375 -1.344 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.442 -4.940 -2.823 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.505 -4.213 -2.268 1.00 0.21 N ATOM 0 H HIS A 26 -7.109 -0.556 -1.114 1.00 0.22 H new ATOM 0 HA HIS A 26 -8.812 -2.655 -2.172 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -7.051 -2.420 0.281 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -8.068 -3.813 -0.029 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.538 -5.019 -2.554 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.582 -2.654 -0.724 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.280 -5.689 -3.584 1.00 0.26 H new