USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 180 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 -133:sc= 0.209 USER MOD Set 1.2: A 10 CYS SG : rot 163:sc= 0.4 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.3 X(o=-0.66,f=-0.94) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0319 K(o=-0.66,f=-1.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 9 CYS SG : rot -2:sc= 0.682 USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.052) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0255 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.048 (180deg=-0.353) USER MOD Single : A 26 THR OG1 : rot -93:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.229 -3.271 -1.860 1.00 0.07 N ATOM 81 CA CYS A 5 -1.813 -3.493 -2.080 1.00 0.08 C ATOM 82 C CYS A 5 -1.582 -4.881 -2.670 1.00 0.13 C ATOM 83 O CYS A 5 -1.604 -5.888 -1.956 1.00 0.17 O ATOM 84 CB CYS A 5 -1.039 -3.333 -0.772 1.00 0.09 C ATOM 85 SG CYS A 5 0.724 -3.686 -0.922 1.00 0.11 S ATOM 0 HA CYS A 5 -1.449 -2.749 -2.789 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.166 -2.314 -0.408 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.470 -3.996 -0.022 1.00 0.09 H new ATOM 0 HG CYS A 5 1.095 -4.463 0.052 1.00 0.11 H new ATOM 90 N THR A 6 -1.356 -4.924 -3.976 1.00 0.19 N ATOM 91 CA THR A 6 -1.160 -6.177 -4.689 1.00 0.27 C ATOM 92 C THR A 6 0.295 -6.633 -4.629 1.00 0.28 C ATOM 93 O THR A 6 0.785 -7.315 -5.529 1.00 0.55 O ATOM 94 CB THR A 6 -1.589 -6.036 -6.163 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.021 -4.841 -6.724 1.00 1.49 O ATOM 96 CG2 THR A 6 -3.103 -5.993 -6.286 1.00 1.25 C ATOM 0 H THR A 6 -1.304 -4.095 -4.568 1.00 0.19 H new ATOM 0 HA THR A 6 -1.780 -6.928 -4.199 1.00 0.27 H new ATOM 0 HB THR A 6 -1.224 -6.905 -6.711 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.295 -4.757 -7.661 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.380 -5.893 -7.335 1.00 1.25 H new ATOM 0 HG22 THR A 6 -3.527 -6.914 -5.885 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.489 -5.141 -5.726 1.00 1.25 H new ATOM 104 N TRP A 7 0.988 -6.244 -3.571 1.00 0.14 N ATOM 105 CA TRP A 7 2.369 -6.635 -3.392 1.00 0.13 C ATOM 106 C TRP A 7 2.427 -7.993 -2.701 1.00 0.14 C ATOM 107 O TRP A 7 2.189 -8.093 -1.493 1.00 0.15 O ATOM 108 CB TRP A 7 3.113 -5.583 -2.572 1.00 0.17 C ATOM 109 CG TRP A 7 4.596 -5.615 -2.774 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.312 -4.842 -3.636 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.541 -6.458 -2.106 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.647 -5.154 -3.550 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.813 -6.142 -2.615 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.435 -7.446 -1.127 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.969 -6.782 -2.178 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.583 -8.080 -0.694 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.834 -7.746 -1.219 1.00 0.49 C ATOM 0 H TRP A 7 0.613 -5.658 -2.825 1.00 0.14 H new ATOM 0 HA TRP A 7 2.852 -6.712 -4.366 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.738 -4.594 -2.837 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.894 -5.734 -1.515 1.00 0.17 H new ATOM 0 HD1 TRP A 7 4.892 -4.093 -4.291 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.393 -4.721 -4.094 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.472 -7.710 -0.715 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.937 -6.526 -2.582 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.513 -8.847 0.063 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.713 -8.261 -0.859 1.00 0.49 H new ATOM 142 N CYS A 9 1.587 -11.437 -1.056 1.00 0.16 N ATOM 143 CA CYS A 9 0.369 -11.792 -0.324 1.00 0.17 C ATOM 144 C CYS A 9 0.030 -10.771 0.753 1.00 0.17 C ATOM 145 O CYS A 9 -0.627 -11.095 1.741 1.00 0.29 O ATOM 146 CB CYS A 9 0.673 -13.157 0.312 1.00 0.26 C ATOM 147 SG CYS A 9 2.421 -13.517 0.201 1.00 0.34 S ATOM 0 HA CYS A 9 -0.494 -11.818 -0.989 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.360 -13.157 1.356 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.101 -13.936 -0.192 1.00 0.26 H new ATOM 0 HG CYS A 9 3.024 -12.553 -0.429 1.00 0.34 H new ATOM 151 N CYS A 10 0.488 -9.536 0.564 1.00 0.10 N ATOM 152 CA CYS A 10 0.186 -8.463 1.496 1.00 0.11 C ATOM 153 C CYS A 10 -1.317 -8.185 1.494 1.00 0.16 C ATOM 154 O CYS A 10 -2.006 -8.472 2.476 1.00 0.23 O ATOM 155 CB CYS A 10 0.980 -7.213 1.112 1.00 0.10 C ATOM 156 SG CYS A 10 0.735 -5.788 2.192 1.00 0.12 S ATOM 0 H CYS A 10 1.069 -9.258 -0.227 1.00 0.10 H new ATOM 0 HA CYS A 10 0.475 -8.757 2.505 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.041 -7.464 1.103 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.711 -6.929 0.095 1.00 0.10 H new ATOM 0 HG CYS A 10 1.693 -4.930 2.003 1.00 0.12 H new ATOM 161 N GLY A 11 -1.827 -7.660 0.384 1.00 0.18 N ATOM 162 CA GLY A 11 -3.256 -7.438 0.253 1.00 0.26 C ATOM 163 C GLY A 11 -3.817 -6.500 1.307 1.00 0.26 C ATOM 164 O GLY A 11 -4.909 -6.724 1.830 1.00 0.50 O ATOM 0 H GLY A 11 -1.275 -7.384 -0.428 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.464 -7.029 -0.736 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.773 -8.396 0.317 1.00 0.26 H new ATOM 168 N LYS A 12 -3.062 -5.466 1.642 1.00 0.17 N ATOM 169 CA LYS A 12 -3.541 -4.446 2.564 1.00 0.17 C ATOM 170 C LYS A 12 -4.429 -3.460 1.813 1.00 0.13 C ATOM 171 O LYS A 12 -4.075 -3.004 0.729 1.00 0.12 O ATOM 172 CB LYS A 12 -2.367 -3.714 3.220 1.00 0.22 C ATOM 173 CG LYS A 12 -2.762 -2.891 4.435 1.00 0.80 C ATOM 174 CD LYS A 12 -3.078 -3.775 5.633 1.00 0.90 C ATOM 175 CE LYS A 12 -3.530 -2.952 6.831 1.00 1.54 C ATOM 176 NZ LYS A 12 -4.879 -2.360 6.624 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.117 -5.310 1.291 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.121 -4.926 3.352 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.615 -4.445 3.516 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -1.902 -3.058 2.484 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -1.953 -2.207 4.690 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.632 -2.280 4.194 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -3.858 -4.488 5.365 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -2.195 -4.355 5.901 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -3.544 -3.583 7.720 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -2.809 -2.156 7.016 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -5.199 -1.908 7.505 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -4.833 -1.649 5.867 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -5.549 -3.109 6.356 1.00 2.30 H new ATOM 190 N ARG A 13 -5.581 -3.144 2.382 1.00 0.15 N ATOM 191 CA ARG A 13 -6.554 -2.293 1.709 1.00 0.13 C ATOM 192 C ARG A 13 -6.579 -0.896 2.312 1.00 0.11 C ATOM 193 O ARG A 13 -6.331 -0.717 3.508 1.00 0.17 O ATOM 194 CB ARG A 13 -7.946 -2.910 1.792 1.00 0.20 C ATOM 195 CG ARG A 13 -8.034 -4.297 1.187 1.00 0.27 C ATOM 196 CD ARG A 13 -9.388 -4.930 1.461 1.00 0.37 C ATOM 197 NE ARG A 13 -9.701 -4.955 2.890 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.424 -5.906 3.477 1.00 1.74 C ATOM 199 NH1 ARG A 13 -10.919 -6.908 2.759 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -10.649 -5.855 4.786 1.00 2.85 N ATOM 0 H ARG A 13 -5.867 -3.463 3.308 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.254 -2.212 0.664 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.250 -2.959 2.837 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.655 -2.256 1.284 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.868 -4.239 0.111 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.245 -4.927 1.598 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -10.162 -4.376 0.930 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -9.399 -5.947 1.069 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.343 -4.197 3.472 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -10.745 -6.950 1.755 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -11.473 -7.635 3.212 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -10.268 -5.088 5.339 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -11.203 -6.583 5.237 1.00 2.85 H new ATOM 214 N PHE A 14 -6.872 0.084 1.468 1.00 0.08 N ATOM 215 CA PHE A 14 -6.942 1.479 1.875 1.00 0.07 C ATOM 216 C PHE A 14 -8.091 2.165 1.153 1.00 0.11 C ATOM 217 O PHE A 14 -8.567 1.680 0.127 1.00 0.21 O ATOM 218 CB PHE A 14 -5.629 2.193 1.545 1.00 0.09 C ATOM 219 CG PHE A 14 -4.424 1.477 2.065 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.695 0.638 1.244 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.012 1.660 3.371 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.574 -0.009 1.717 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.894 1.016 3.851 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.211 0.123 3.031 1.00 0.17 C ATOM 0 H PHE A 14 -7.068 -0.068 0.479 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.109 1.525 2.951 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.542 2.299 0.464 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.655 3.199 1.963 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.007 0.488 0.221 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.573 2.315 4.022 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -1.982 -0.620 1.052 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.549 1.203 4.857 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.397 -0.464 3.430 1.00 0.17 H new ATOM 234 N THR A 15 -8.541 3.282 1.695 1.00 0.11 N ATOM 235 CA THR A 15 -9.608 4.051 1.079 1.00 0.13 C ATOM 236 C THR A 15 -9.041 5.255 0.337 1.00 0.14 C ATOM 237 O THR A 15 -9.747 5.932 -0.411 1.00 0.23 O ATOM 238 CB THR A 15 -10.615 4.531 2.139 1.00 0.15 C ATOM 239 OG1 THR A 15 -9.915 5.166 3.219 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.446 3.370 2.675 1.00 1.14 C ATOM 0 H THR A 15 -8.183 3.678 2.564 1.00 0.11 H new ATOM 0 HA THR A 15 -10.121 3.402 0.369 1.00 0.13 H new ATOM 0 HB THR A 15 -11.291 5.245 1.669 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.559 5.472 3.891 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.148 3.740 3.422 1.00 1.14 H new ATOM 0 HG22 THR A 15 -11.997 2.908 1.856 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.787 2.631 3.131 1.00 1.14 H new ATOM 248 N ARG A 16 -7.756 5.511 0.552 1.00 0.12 N ATOM 249 CA ARG A 16 -7.078 6.643 -0.064 1.00 0.15 C ATOM 250 C ARG A 16 -5.831 6.177 -0.815 1.00 0.12 C ATOM 251 O ARG A 16 -5.047 5.366 -0.310 1.00 0.11 O ATOM 252 CB ARG A 16 -6.710 7.679 1.009 1.00 0.24 C ATOM 253 CG ARG A 16 -7.921 8.362 1.622 1.00 0.41 C ATOM 254 CD ARG A 16 -7.529 9.366 2.695 1.00 1.07 C ATOM 255 NE ARG A 16 -8.692 10.093 3.209 1.00 1.91 N ATOM 256 CZ ARG A 16 -8.714 10.763 4.362 1.00 2.74 C ATOM 257 NH1 ARG A 16 -7.645 10.783 5.147 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -9.816 11.404 4.734 1.00 3.72 N ATOM 0 H ARG A 16 -7.159 4.944 1.154 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.751 7.109 -0.783 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -6.140 7.189 1.798 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.060 8.434 0.568 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.485 8.870 0.840 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.581 7.610 2.054 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -7.033 8.847 3.515 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -6.809 10.074 2.285 1.00 1.07 H new ATOM 0 HE ARG A 16 -9.543 10.086 2.647 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -6.800 10.284 4.870 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -7.668 11.297 6.028 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -10.644 11.383 4.138 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -9.835 11.917 5.615 1.00 3.72 H new ATOM 272 N SER A 17 -5.657 6.703 -2.025 1.00 0.15 N ATOM 273 CA SER A 17 -4.570 6.292 -2.905 1.00 0.17 C ATOM 274 C SER A 17 -3.228 6.766 -2.368 1.00 0.16 C ATOM 275 O SER A 17 -2.206 6.097 -2.540 1.00 0.20 O ATOM 276 CB SER A 17 -4.807 6.844 -4.310 1.00 0.24 C ATOM 277 OG SER A 17 -5.223 8.199 -4.260 1.00 0.81 O ATOM 0 H SER A 17 -6.263 7.422 -2.420 1.00 0.15 H new ATOM 0 HA SER A 17 -4.549 5.203 -2.947 1.00 0.17 H new ATOM 0 HB2 SER A 17 -3.892 6.762 -4.896 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.564 6.246 -4.817 1.00 0.24 H new ATOM 0 HG SER A 17 -5.367 8.531 -5.171 1.00 0.81 H new ATOM 283 N ASP A 18 -3.241 7.922 -1.713 1.00 0.16 N ATOM 284 CA ASP A 18 -2.048 8.443 -1.056 1.00 0.22 C ATOM 285 C ASP A 18 -1.600 7.494 0.042 1.00 0.15 C ATOM 286 O ASP A 18 -0.404 7.324 0.280 1.00 0.16 O ATOM 287 CB ASP A 18 -2.301 9.829 -0.451 1.00 0.34 C ATOM 288 CG ASP A 18 -2.528 10.903 -1.494 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.532 11.451 -2.022 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.701 11.194 -1.805 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.065 8.516 -1.623 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.268 8.532 -1.812 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.170 9.779 0.205 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.449 10.108 0.169 1.00 0.34 H new ATOM 295 N GLU A 19 -2.570 6.860 0.690 1.00 0.11 N ATOM 296 CA GLU A 19 -2.292 5.941 1.777 1.00 0.10 C ATOM 297 C GLU A 19 -1.687 4.657 1.226 1.00 0.08 C ATOM 298 O GLU A 19 -0.748 4.105 1.801 1.00 0.10 O ATOM 299 CB GLU A 19 -3.572 5.629 2.553 1.00 0.12 C ATOM 300 CG GLU A 19 -3.324 4.952 3.890 1.00 0.17 C ATOM 301 CD GLU A 19 -2.699 5.880 4.911 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.529 6.277 4.731 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.376 6.208 5.906 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.561 6.970 0.476 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.580 6.407 2.458 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.120 6.556 2.721 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.209 4.988 1.944 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.268 4.573 4.281 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.672 4.091 3.741 1.00 0.17 H new ATOM 310 N LEU A 20 -2.229 4.192 0.103 1.00 0.08 N ATOM 311 CA LEU A 20 -1.693 3.015 -0.571 1.00 0.10 C ATOM 312 C LEU A 20 -0.260 3.256 -1.026 1.00 0.10 C ATOM 313 O LEU A 20 0.613 2.427 -0.786 1.00 0.11 O ATOM 314 CB LEU A 20 -2.568 2.620 -1.766 1.00 0.12 C ATOM 315 CG LEU A 20 -1.976 1.523 -2.663 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.725 0.250 -1.869 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.894 1.234 -3.838 1.00 0.20 C ATOM 0 H LEU A 20 -3.037 4.612 -0.357 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.696 2.193 0.145 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.536 2.283 -1.394 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.751 3.507 -2.373 1.00 0.12 H new ATOM 0 HG LEU A 20 -1.022 1.885 -3.047 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.306 -0.512 -2.526 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.024 0.458 -1.061 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.665 -0.109 -1.451 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.455 0.454 -4.460 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.864 0.900 -3.469 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -3.023 2.140 -4.430 1.00 0.20 H new ATOM 329 N GLN A 21 -0.018 4.390 -1.676 1.00 0.12 N ATOM 330 CA GLN A 21 1.323 4.727 -2.142 1.00 0.16 C ATOM 331 C GLN A 21 2.280 4.855 -0.958 1.00 0.13 C ATOM 332 O GLN A 21 3.414 4.370 -0.999 1.00 0.14 O ATOM 333 CB GLN A 21 1.300 6.026 -2.948 1.00 0.21 C ATOM 334 CG GLN A 21 2.671 6.462 -3.434 1.00 1.16 C ATOM 335 CD GLN A 21 2.627 7.755 -4.219 1.00 1.70 C ATOM 336 OE1 GLN A 21 2.485 7.749 -5.442 1.00 2.24 O ATOM 337 NE2 GLN A 21 2.747 8.872 -3.523 1.00 2.40 N ATOM 0 H GLN A 21 -0.729 5.089 -1.891 1.00 0.12 H new ATOM 0 HA GLN A 21 1.675 3.924 -2.790 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.642 5.899 -3.808 1.00 0.21 H new ATOM 0 HB3 GLN A 21 0.872 6.818 -2.333 1.00 0.21 H new ATOM 0 HG2 GLN A 21 3.334 6.584 -2.577 1.00 1.16 H new ATOM 0 HG3 GLN A 21 3.098 5.677 -4.058 1.00 1.16 H new ATOM 0 HE21 GLN A 21 2.863 8.832 -2.510 1.00 2.40 H new ATOM 0 HE22 GLN A 21 2.724 9.774 -3.998 1.00 2.40 H new ATOM 346 N ARG A 22 1.804 5.506 0.097 1.00 0.13 N ATOM 347 CA ARG A 22 2.569 5.649 1.328 1.00 0.14 C ATOM 348 C ARG A 22 2.980 4.275 1.845 1.00 0.09 C ATOM 349 O ARG A 22 4.166 4.003 2.042 1.00 0.11 O ATOM 350 CB ARG A 22 1.729 6.390 2.371 1.00 0.21 C ATOM 351 CG ARG A 22 2.390 6.556 3.727 1.00 0.35 C ATOM 352 CD ARG A 22 1.444 7.249 4.694 1.00 0.50 C ATOM 353 NE ARG A 22 1.968 7.298 6.054 1.00 1.17 N ATOM 354 CZ ARG A 22 1.203 7.259 7.145 1.00 1.79 C ATOM 355 NH1 ARG A 22 -0.112 7.091 7.039 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 1.756 7.362 8.346 1.00 2.56 N ATOM 0 H ARG A 22 0.884 5.946 0.123 1.00 0.13 H new ATOM 0 HA ARG A 22 3.472 6.227 1.131 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.481 7.377 1.981 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.789 5.855 2.505 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.675 5.581 4.122 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.306 7.138 3.624 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.254 8.264 4.345 1.00 0.50 H new ATOM 0 HD3 ARG A 22 0.487 6.728 4.696 1.00 0.50 H new ATOM 0 HE ARG A 22 2.978 7.366 6.178 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.541 6.991 6.119 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -0.692 7.062 7.878 1.00 1.82 H new ATOM 0 HH21 ARG A 22 2.766 7.471 8.435 1.00 2.56 H new ATOM 0 HH22 ARG A 22 1.171 7.332 9.181 1.00 2.56 H new ATOM 370 N HIS A 23 1.994 3.406 2.006 1.00 0.07 N ATOM 371 CA HIS A 23 2.225 2.052 2.481 1.00 0.08 C ATOM 372 C HIS A 23 3.157 1.290 1.538 1.00 0.08 C ATOM 373 O HIS A 23 4.098 0.642 1.986 1.00 0.10 O ATOM 374 CB HIS A 23 0.881 1.319 2.635 1.00 0.12 C ATOM 375 CG HIS A 23 1.007 -0.171 2.696 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.059 -0.917 3.870 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.157 -1.055 1.681 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.258 -2.204 3.524 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.320 -2.301 2.222 1.00 0.11 N ATOM 0 H HIS A 23 1.016 3.619 1.812 1.00 0.07 H new ATOM 0 HA HIS A 23 2.713 2.102 3.454 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.389 1.670 3.542 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.235 1.585 1.798 1.00 0.12 H new ATOM 0 HD1 HIS A 23 0.964 -0.555 4.819 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.149 -0.818 0.627 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.352 -3.028 4.216 1.00 0.14 H new ATOM 387 N LYS A 24 2.895 1.380 0.240 1.00 0.10 N ATOM 388 CA LYS A 24 3.656 0.631 -0.757 1.00 0.18 C ATOM 389 C LYS A 24 5.146 0.942 -0.662 1.00 0.14 C ATOM 390 O LYS A 24 5.993 0.079 -0.925 1.00 0.16 O ATOM 391 CB LYS A 24 3.157 0.953 -2.166 1.00 0.29 C ATOM 392 CG LYS A 24 3.721 0.035 -3.239 1.00 0.43 C ATOM 393 CD LYS A 24 3.104 -1.354 -3.172 1.00 1.11 C ATOM 394 CE LYS A 24 1.651 -1.345 -3.628 1.00 1.80 C ATOM 395 NZ LYS A 24 1.522 -0.947 -5.054 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.158 1.967 -0.150 1.00 0.10 H new ATOM 0 HA LYS A 24 3.508 -0.430 -0.555 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.069 0.888 -2.180 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.418 1.983 -2.408 1.00 0.29 H new ATOM 0 HG2 LYS A 24 3.537 0.468 -4.222 1.00 0.43 H new ATOM 0 HG3 LYS A 24 4.802 -0.041 -3.122 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.678 -2.038 -3.797 1.00 1.11 H new ATOM 0 HD3 LYS A 24 3.163 -1.730 -2.151 1.00 1.11 H new ATOM 0 HE2 LYS A 24 1.220 -2.336 -3.487 1.00 1.80 H new ATOM 0 HE3 LYS A 24 1.079 -0.657 -3.006 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 0.590 -1.238 -5.413 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 1.617 0.085 -5.136 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 2.268 -1.409 -5.612 1.00 2.17 H new ATOM 409 N ARG A 25 5.462 2.165 -0.252 1.00 0.14 N ATOM 410 CA ARG A 25 6.848 2.601 -0.168 1.00 0.18 C ATOM 411 C ARG A 25 7.602 1.899 0.964 1.00 0.10 C ATOM 412 O ARG A 25 8.809 2.091 1.120 1.00 0.14 O ATOM 413 CB ARG A 25 6.930 4.122 -0.022 1.00 0.33 C ATOM 414 CG ARG A 25 6.503 4.860 -1.282 1.00 0.48 C ATOM 415 CD ARG A 25 6.593 6.371 -1.119 1.00 0.65 C ATOM 416 NE ARG A 25 5.521 6.915 -0.284 1.00 1.51 N ATOM 417 CZ ARG A 25 5.595 8.089 0.352 1.00 1.93 C ATOM 418 NH1 ARG A 25 6.695 8.828 0.273 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 4.559 8.536 1.049 1.00 3.06 N ATOM 0 H ARG A 25 4.779 2.869 0.026 1.00 0.14 H new ATOM 0 HA ARG A 25 7.335 2.318 -1.101 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.299 4.437 0.809 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.953 4.404 0.229 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.132 4.548 -2.115 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.479 4.583 -1.534 1.00 0.48 H new ATOM 0 HD2 ARG A 25 7.556 6.628 -0.679 1.00 0.65 H new ATOM 0 HD3 ARG A 25 6.556 6.841 -2.102 1.00 0.65 H new ATOM 0 HE ARG A 25 4.667 6.366 -0.181 1.00 1.51 H new ATOM 0 HH11 ARG A 25 7.491 8.501 -0.275 1.00 1.52 H new ATOM 0 HH12 ARG A 25 6.745 9.723 0.761 1.00 1.52 H new ATOM 0 HH21 ARG A 25 3.703 7.984 1.101 1.00 3.06 H new ATOM 0 HH22 ARG A 25 4.618 9.432 1.533 1.00 3.06 H new ATOM 433 N THR A 26 6.901 1.081 1.744 1.00 0.09 N ATOM 434 CA THR A 26 7.561 0.250 2.739 1.00 0.14 C ATOM 435 C THR A 26 8.152 -0.988 2.072 1.00 0.15 C ATOM 436 O THR A 26 9.213 -1.474 2.464 1.00 0.24 O ATOM 437 CB THR A 26 6.608 -0.184 3.878 1.00 0.22 C ATOM 438 OG1 THR A 26 5.534 -0.986 3.364 1.00 0.24 O ATOM 439 CG2 THR A 26 6.037 1.028 4.598 1.00 0.26 C ATOM 0 H THR A 26 5.887 0.978 1.706 1.00 0.09 H new ATOM 0 HA THR A 26 8.351 0.853 3.185 1.00 0.14 H new ATOM 0 HB THR A 26 7.187 -0.776 4.587 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.764 -0.413 3.166 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.370 0.697 5.394 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.851 1.614 5.026 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.480 1.643 3.891 1.00 0.26 H new ATOM 447 N HIS A 27 7.466 -1.489 1.046 1.00 0.13 N ATOM 448 CA HIS A 27 7.962 -2.636 0.298 1.00 0.17 C ATOM 449 C HIS A 27 9.070 -2.187 -0.636 1.00 0.19 C ATOM 450 O HIS A 27 10.167 -2.747 -0.648 1.00 0.29 O ATOM 451 CB HIS A 27 6.866 -3.296 -0.545 1.00 0.18 C ATOM 452 CG HIS A 27 5.667 -3.778 0.205 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.668 -4.838 1.108 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.385 -3.360 0.118 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.396 -5.024 1.522 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.617 -4.148 0.940 1.00 0.14 N ATOM 0 H HIS A 27 6.573 -1.121 0.718 1.00 0.13 H new ATOM 0 HA HIS A 27 8.325 -3.363 1.025 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.536 -2.582 -1.300 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.303 -4.142 -1.076 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.482 -5.377 1.403 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.026 -2.545 -0.493 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.072 -5.778 2.224 1.00 0.18 H new