USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=10 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 -152:sc= 0.643 USER MOD Set 1.2: A 10 CYS SG : rot -159:sc= 0.432 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.711 K(o=0.42,f=-0.84) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0573 K(o=0.42,f=-0.38) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 168:sc=-0.00807 (180deg=-0.149) USER MOD Single : A 26 THR OG1 : rot -79:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.596 -4.638 0.905 1.00 0.16 N ATOM 81 CA CYS A 5 0.187 -4.655 1.244 1.00 0.19 C ATOM 82 C CYS A 5 -0.190 -6.007 1.837 1.00 0.26 C ATOM 83 O CYS A 5 0.229 -7.052 1.338 1.00 0.38 O ATOM 84 CB CYS A 5 -0.661 -4.363 0.006 1.00 0.25 C ATOM 85 SG CYS A 5 -2.441 -4.363 0.311 1.00 0.26 S ATOM 0 HA CYS A 5 -0.006 -3.880 1.985 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.373 -3.392 -0.397 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.435 -5.106 -0.759 1.00 0.25 H new ATOM 0 HG CYS A 5 -3.067 -4.707 -0.775 1.00 0.26 H new ATOM 90 N THR A 6 -0.968 -5.976 2.905 1.00 0.37 N ATOM 91 CA THR A 6 -1.351 -7.187 3.608 1.00 0.52 C ATOM 92 C THR A 6 -2.851 -7.447 3.491 1.00 0.45 C ATOM 93 O THR A 6 -3.403 -8.312 4.177 1.00 0.57 O ATOM 94 CB THR A 6 -0.959 -7.091 5.094 1.00 0.76 C ATOM 95 OG1 THR A 6 -1.400 -5.837 5.636 1.00 1.70 O ATOM 96 CG2 THR A 6 0.546 -7.219 5.266 1.00 1.00 C ATOM 0 H THR A 6 -1.349 -5.119 3.306 1.00 0.37 H new ATOM 0 HA THR A 6 -0.820 -8.019 3.145 1.00 0.52 H new ATOM 0 HB THR A 6 -1.441 -7.910 5.628 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.149 -5.783 6.582 1.00 1.70 H new ATOM 0 HG21 THR A 6 0.799 -7.148 6.324 1.00 1.00 H new ATOM 0 HG22 THR A 6 0.876 -8.183 4.878 1.00 1.00 H new ATOM 0 HG23 THR A 6 1.044 -6.418 4.720 1.00 1.00 H new ATOM 104 N TRP A 7 -3.507 -6.700 2.618 1.00 0.34 N ATOM 105 CA TRP A 7 -4.944 -6.816 2.441 1.00 0.42 C ATOM 106 C TRP A 7 -5.270 -7.982 1.513 1.00 0.51 C ATOM 107 O TRP A 7 -4.805 -8.021 0.374 1.00 0.54 O ATOM 108 CB TRP A 7 -5.506 -5.511 1.872 1.00 0.47 C ATOM 109 CG TRP A 7 -7.005 -5.474 1.802 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.855 -4.952 2.734 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.831 -5.975 0.743 1.00 0.83 C ATOM 112 NE1 TRP A 7 -9.155 -5.090 2.317 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.167 -5.715 1.098 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.570 -6.615 -0.471 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.235 -6.072 0.281 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -8.630 -6.970 -1.278 1.00 1.12 C ATOM 117 CH2 TRP A 7 -9.947 -6.697 -0.901 1.00 1.26 C ATOM 0 H TRP A 7 -3.064 -6.004 2.019 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.405 -7.006 3.410 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -5.160 -4.680 2.486 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -5.101 -5.358 0.871 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.549 -4.497 3.664 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.979 -4.778 2.831 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.555 -6.828 -0.772 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.255 -5.863 0.570 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.439 -7.467 -2.217 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -10.755 -6.986 -1.557 1.00 1.26 H new ATOM 142 N GLY A 9 -5.402 -11.023 -0.771 1.00 0.77 N ATOM 143 CA GLY A 9 -4.309 -11.601 -1.526 1.00 0.83 C ATOM 144 C GLY A 9 -3.569 -10.546 -2.317 1.00 0.70 C ATOM 145 O GLY A 9 -2.838 -10.852 -3.259 1.00 0.78 O ATOM 0 HA2 GLY A 9 -3.618 -12.100 -0.846 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.695 -12.363 -2.204 1.00 0.83 H new ATOM 149 N CYS A 10 -3.763 -9.299 -1.922 1.00 0.55 N ATOM 150 CA CYS A 10 -3.167 -8.165 -2.601 1.00 0.44 C ATOM 151 C CYS A 10 -1.747 -7.926 -2.085 1.00 0.48 C ATOM 152 O CYS A 10 -1.487 -6.969 -1.359 1.00 0.94 O ATOM 153 CB CYS A 10 -4.052 -6.934 -2.383 1.00 0.34 C ATOM 154 SG CYS A 10 -3.463 -5.422 -3.165 1.00 0.33 S ATOM 0 H CYS A 10 -4.340 -9.046 -1.120 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.099 -8.366 -3.670 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.052 -7.153 -2.758 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.145 -6.758 -1.311 1.00 0.34 H new ATOM 0 HG CYS A 10 -4.006 -4.393 -2.584 1.00 0.33 H new ATOM 159 N GLY A 11 -0.835 -8.810 -2.463 1.00 0.40 N ATOM 160 CA GLY A 11 0.536 -8.718 -2.000 1.00 0.34 C ATOM 161 C GLY A 11 1.391 -7.824 -2.877 1.00 0.30 C ATOM 162 O GLY A 11 2.343 -8.287 -3.508 1.00 0.43 O ATOM 0 H GLY A 11 -1.021 -9.595 -3.087 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.546 -8.335 -0.979 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.973 -9.716 -1.970 1.00 0.34 H new ATOM 166 N LYS A 12 1.051 -6.544 -2.925 1.00 0.25 N ATOM 167 CA LYS A 12 1.818 -5.583 -3.702 1.00 0.25 C ATOM 168 C LYS A 12 2.862 -4.914 -2.813 1.00 0.19 C ATOM 169 O LYS A 12 2.541 -4.424 -1.730 1.00 0.20 O ATOM 170 CB LYS A 12 0.887 -4.541 -4.333 1.00 0.32 C ATOM 171 CG LYS A 12 1.592 -3.599 -5.295 1.00 0.37 C ATOM 172 CD LYS A 12 0.601 -2.709 -6.032 1.00 0.63 C ATOM 173 CE LYS A 12 1.297 -1.776 -7.015 1.00 0.95 C ATOM 174 NZ LYS A 12 0.326 -0.950 -7.779 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.249 -6.148 -2.435 1.00 0.25 H new ATOM 0 HA LYS A 12 2.333 -6.106 -4.508 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.086 -5.056 -4.863 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.420 -3.956 -3.541 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.300 -2.979 -4.745 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.168 -4.178 -6.016 1.00 0.37 H new ATOM 0 HD2 LYS A 12 -0.117 -3.331 -6.567 1.00 0.63 H new ATOM 0 HD3 LYS A 12 0.036 -2.120 -5.310 1.00 0.63 H new ATOM 0 HE2 LYS A 12 1.981 -1.123 -6.473 1.00 0.95 H new ATOM 0 HE3 LYS A 12 1.899 -2.363 -7.709 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 0.840 -0.329 -8.436 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 -0.311 -1.572 -8.317 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 -0.231 -0.370 -7.119 1.00 1.57 H new ATOM 188 N ARG A 13 4.107 -4.908 -3.267 1.00 0.19 N ATOM 189 CA ARG A 13 5.211 -4.386 -2.468 1.00 0.17 C ATOM 190 C ARG A 13 5.572 -2.963 -2.874 1.00 0.14 C ATOM 191 O ARG A 13 5.441 -2.584 -4.039 1.00 0.22 O ATOM 192 CB ARG A 13 6.430 -5.294 -2.597 1.00 0.25 C ATOM 193 CG ARG A 13 6.203 -6.689 -2.045 1.00 0.35 C ATOM 194 CD ARG A 13 7.389 -7.591 -2.331 1.00 0.46 C ATOM 195 NE ARG A 13 7.619 -7.736 -3.766 1.00 1.40 N ATOM 196 CZ ARG A 13 8.777 -8.110 -4.304 1.00 1.98 C ATOM 197 NH1 ARG A 13 9.816 -8.391 -3.524 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 8.897 -8.199 -5.623 1.00 3.11 N ATOM 0 H ARG A 13 4.380 -5.259 -4.185 1.00 0.19 H new ATOM 0 HA ARG A 13 4.887 -4.364 -1.427 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.709 -5.368 -3.648 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.271 -4.837 -2.075 1.00 0.25 H new ATOM 0 HG2 ARG A 13 6.035 -6.635 -0.969 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.303 -7.116 -2.487 1.00 0.35 H new ATOM 0 HD2 ARG A 13 8.281 -7.181 -1.858 1.00 0.46 H new ATOM 0 HD3 ARG A 13 7.216 -8.572 -1.888 1.00 0.46 H new ATOM 0 HE ARG A 13 6.842 -7.538 -4.396 1.00 1.40 H new ATOM 0 HH11 ARG A 13 9.727 -8.320 -2.510 1.00 1.93 H new ATOM 0 HH12 ARG A 13 10.703 -8.678 -3.939 1.00 1.93 H new ATOM 0 HH21 ARG A 13 8.102 -7.981 -6.223 1.00 3.11 H new ATOM 0 HH22 ARG A 13 9.784 -8.486 -6.036 1.00 3.11 H new ATOM 212 N PHE A 14 6.033 -2.185 -1.903 1.00 0.13 N ATOM 213 CA PHE A 14 6.387 -0.789 -2.118 1.00 0.15 C ATOM 214 C PHE A 14 7.716 -0.469 -1.450 1.00 0.18 C ATOM 215 O PHE A 14 8.172 -1.193 -0.563 1.00 0.32 O ATOM 216 CB PHE A 14 5.297 0.125 -1.556 1.00 0.20 C ATOM 217 CG PHE A 14 3.969 -0.083 -2.209 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.052 -0.958 -1.663 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.633 0.614 -3.355 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.817 -1.136 -2.248 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.403 0.439 -3.946 1.00 0.27 C ATOM 222 CZ PHE A 14 1.529 -0.501 -3.441 1.00 0.29 C ATOM 0 H PHE A 14 6.172 -2.505 -0.944 1.00 0.13 H new ATOM 0 HA PHE A 14 6.479 -0.619 -3.191 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.200 -0.050 -0.484 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.600 1.164 -1.684 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.305 -1.508 -0.769 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.343 1.302 -3.790 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.079 -1.768 -1.777 1.00 0.29 H new ATOM 0 HE2 PHE A 14 2.123 1.035 -4.802 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.622 -0.740 -3.977 1.00 0.29 H new ATOM 232 N THR A 15 8.340 0.613 -1.888 1.00 0.14 N ATOM 233 CA THR A 15 9.604 1.046 -1.322 1.00 0.17 C ATOM 234 C THR A 15 9.414 2.349 -0.541 1.00 0.17 C ATOM 235 O THR A 15 10.334 2.852 0.101 1.00 0.32 O ATOM 236 CB THR A 15 10.643 1.238 -2.444 1.00 0.27 C ATOM 237 OG1 THR A 15 10.557 0.130 -3.357 1.00 1.05 O ATOM 238 CG2 THR A 15 12.060 1.319 -1.886 1.00 1.06 C ATOM 0 H THR A 15 7.988 1.209 -2.637 1.00 0.14 H new ATOM 0 HA THR A 15 9.967 0.281 -0.635 1.00 0.17 H new ATOM 0 HB THR A 15 10.426 2.176 -2.955 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.214 0.246 -4.075 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.766 1.454 -2.705 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.133 2.163 -1.200 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.294 0.397 -1.353 1.00 1.06 H new ATOM 246 N ARG A 16 8.202 2.887 -0.604 1.00 0.16 N ATOM 247 CA ARG A 16 7.858 4.104 0.119 1.00 0.19 C ATOM 248 C ARG A 16 6.622 3.877 0.986 1.00 0.12 C ATOM 249 O ARG A 16 5.629 3.289 0.539 1.00 0.13 O ATOM 250 CB ARG A 16 7.595 5.248 -0.860 1.00 0.34 C ATOM 251 CG ARG A 16 8.816 5.681 -1.646 1.00 0.50 C ATOM 252 CD ARG A 16 8.487 6.848 -2.560 1.00 0.95 C ATOM 253 NE ARG A 16 7.949 7.986 -1.815 1.00 1.65 N ATOM 254 CZ ARG A 16 7.133 8.903 -2.334 1.00 2.28 C ATOM 255 NH1 ARG A 16 6.769 8.832 -3.608 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 6.679 9.892 -1.574 1.00 3.20 N ATOM 0 H ARG A 16 7.436 2.496 -1.153 1.00 0.16 H new ATOM 0 HA ARG A 16 8.698 4.370 0.760 1.00 0.19 H new ATOM 0 HB2 ARG A 16 6.816 4.943 -1.558 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.210 6.104 -0.307 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.613 5.965 -0.959 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.188 4.844 -2.237 1.00 0.50 H new ATOM 0 HD2 ARG A 16 9.386 7.156 -3.095 1.00 0.95 H new ATOM 0 HD3 ARG A 16 7.763 6.530 -3.310 1.00 0.95 H new ATOM 0 HE ARG A 16 8.215 8.084 -0.835 1.00 1.65 H new ATOM 0 HH11 ARG A 16 7.114 8.073 -4.195 1.00 2.39 H new ATOM 0 HH12 ARG A 16 6.144 9.537 -4.000 1.00 2.39 H new ATOM 0 HH21 ARG A 16 6.955 9.950 -0.594 1.00 3.20 H new ATOM 0 HH22 ARG A 16 6.054 10.594 -1.970 1.00 3.20 H new ATOM 270 N SER A 17 6.690 4.361 2.224 1.00 0.13 N ATOM 271 CA SER A 17 5.605 4.203 3.181 1.00 0.14 C ATOM 272 C SER A 17 4.370 4.967 2.729 1.00 0.13 C ATOM 273 O SER A 17 3.242 4.492 2.882 1.00 0.18 O ATOM 274 CB SER A 17 6.052 4.698 4.559 1.00 0.23 C ATOM 275 OG SER A 17 6.518 6.037 4.492 1.00 1.25 O ATOM 0 H SER A 17 7.495 4.871 2.588 1.00 0.13 H new ATOM 0 HA SER A 17 5.350 3.145 3.243 1.00 0.14 H new ATOM 0 HB2 SER A 17 5.220 4.633 5.260 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.843 4.053 4.942 1.00 0.23 H new ATOM 0 HG SER A 17 6.796 6.332 5.384 1.00 1.25 H new ATOM 281 N ASP A 18 4.591 6.152 2.170 1.00 0.15 N ATOM 282 CA ASP A 18 3.498 6.981 1.676 1.00 0.23 C ATOM 283 C ASP A 18 2.827 6.334 0.473 1.00 0.19 C ATOM 284 O ASP A 18 1.630 6.494 0.262 1.00 0.21 O ATOM 285 CB ASP A 18 3.994 8.379 1.306 1.00 0.38 C ATOM 286 CG ASP A 18 2.869 9.279 0.833 1.00 1.26 C ATOM 287 OD1 ASP A 18 2.841 9.622 -0.370 1.00 1.91 O ATOM 288 OD2 ASP A 18 2.005 9.639 1.659 1.00 2.04 O1- ATOM 0 H ASP A 18 5.518 6.560 2.048 1.00 0.15 H new ATOM 0 HA ASP A 18 2.766 7.073 2.478 1.00 0.23 H new ATOM 0 HB2 ASP A 18 4.480 8.831 2.171 1.00 0.38 H new ATOM 0 HB3 ASP A 18 4.748 8.300 0.522 1.00 0.38 H new ATOM 293 N GLU A 19 3.601 5.587 -0.304 1.00 0.18 N ATOM 294 CA GLU A 19 3.062 4.881 -1.455 1.00 0.20 C ATOM 295 C GLU A 19 2.176 3.726 -1.019 1.00 0.12 C ATOM 296 O GLU A 19 1.166 3.438 -1.662 1.00 0.14 O ATOM 297 CB GLU A 19 4.180 4.382 -2.362 1.00 0.29 C ATOM 298 CG GLU A 19 4.726 5.463 -3.278 1.00 0.49 C ATOM 299 CD GLU A 19 3.673 5.973 -4.244 1.00 1.62 C ATOM 300 OE1 GLU A 19 3.131 5.166 -5.027 1.00 2.45 O ATOM 301 OE2 GLU A 19 3.396 7.191 -4.232 1.00 2.12 O1- ATOM 0 H GLU A 19 4.602 5.456 -0.157 1.00 0.18 H new ATOM 0 HA GLU A 19 2.452 5.585 -2.021 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.991 3.990 -1.748 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.808 3.555 -2.966 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.100 6.292 -2.678 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.573 5.069 -3.840 1.00 0.49 H new ATOM 308 N LEU A 20 2.556 3.067 0.069 1.00 0.11 N ATOM 309 CA LEU A 20 1.715 2.030 0.652 1.00 0.12 C ATOM 310 C LEU A 20 0.432 2.642 1.214 1.00 0.11 C ATOM 311 O LEU A 20 -0.653 2.086 1.048 1.00 0.14 O ATOM 312 CB LEU A 20 2.468 1.266 1.746 1.00 0.15 C ATOM 313 CG LEU A 20 1.628 0.246 2.524 1.00 0.18 C ATOM 314 CD1 LEU A 20 1.055 -0.812 1.592 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.459 -0.407 3.614 1.00 0.22 C ATOM 0 H LEU A 20 3.434 3.231 0.562 1.00 0.11 H new ATOM 0 HA LEU A 20 1.451 1.323 -0.134 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.311 0.747 1.290 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.881 1.987 2.452 1.00 0.15 H new ATOM 0 HG LEU A 20 0.797 0.778 2.988 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.464 -1.523 2.169 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.421 -0.334 0.845 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.870 -1.338 1.094 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.847 -1.128 4.156 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.310 -0.919 3.165 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.817 0.356 4.305 1.00 0.22 H new ATOM 327 N GLN A 21 0.561 3.795 1.867 1.00 0.12 N ATOM 328 CA GLN A 21 -0.605 4.524 2.365 1.00 0.15 C ATOM 329 C GLN A 21 -1.529 4.883 1.207 1.00 0.13 C ATOM 330 O GLN A 21 -2.734 4.616 1.242 1.00 0.14 O ATOM 331 CB GLN A 21 -0.186 5.808 3.085 1.00 0.19 C ATOM 332 CG GLN A 21 0.627 5.594 4.350 1.00 0.24 C ATOM 333 CD GLN A 21 0.913 6.897 5.075 1.00 0.30 C ATOM 334 OE1 GLN A 21 1.001 7.989 4.330 1.00 1.10 O flip ATOM 335 NE2 GLN A 21 1.045 6.922 6.299 1.00 1.20 N flip ATOM 0 H GLN A 21 1.456 4.243 2.063 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.126 3.878 3.071 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.395 6.421 2.396 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.082 6.375 3.338 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.089 4.920 5.016 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.569 5.107 4.097 1.00 0.24 H new ATOM 0 HE21 GLN A 21 0.970 6.059 6.838 1.00 1.20 H new ATOM 0 HE22 GLN A 21 1.229 7.806 6.774 1.00 1.20 H new ATOM 344 N ARG A 22 -0.933 5.492 0.189 1.00 0.13 N ATOM 345 CA ARG A 22 -1.626 5.863 -1.037 1.00 0.15 C ATOM 346 C ARG A 22 -2.363 4.664 -1.614 1.00 0.13 C ATOM 347 O ARG A 22 -3.550 4.741 -1.937 1.00 0.17 O ATOM 348 CB ARG A 22 -0.600 6.391 -2.044 1.00 0.24 C ATOM 349 CG ARG A 22 -1.170 6.777 -3.394 1.00 0.88 C ATOM 350 CD ARG A 22 -0.057 7.225 -4.327 1.00 1.15 C ATOM 351 NE ARG A 22 -0.546 7.570 -5.657 1.00 2.03 N ATOM 352 CZ ARG A 22 0.252 7.835 -6.688 1.00 2.63 C ATOM 353 NH1 ARG A 22 1.571 7.782 -6.539 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 -0.269 8.148 -7.867 1.00 3.55 N ATOM 0 H ARG A 22 0.055 5.744 0.192 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.361 6.639 -0.820 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.104 7.261 -1.613 1.00 0.24 H new ATOM 0 HB3 ARG A 22 0.166 5.630 -2.194 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -1.699 5.929 -3.829 1.00 0.88 H new ATOM 0 HG3 ARG A 22 -1.898 7.579 -3.273 1.00 0.88 H new ATOM 0 HD2 ARG A 22 0.449 8.088 -3.895 1.00 1.15 H new ATOM 0 HD3 ARG A 22 0.684 6.430 -4.411 1.00 1.15 H new ATOM 0 HE ARG A 22 -1.554 7.610 -5.805 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.973 7.538 -5.634 1.00 2.75 H new ATOM 0 HH12 ARG A 22 2.182 7.985 -7.330 1.00 2.75 H new ATOM 0 HH21 ARG A 22 -1.282 8.186 -7.983 1.00 3.55 H new ATOM 0 HH22 ARG A 22 0.343 8.351 -8.657 1.00 3.55 H new ATOM 368 N HIS A 23 -1.650 3.555 -1.722 1.00 0.11 N ATOM 369 CA HIS A 23 -2.214 2.319 -2.225 1.00 0.11 C ATOM 370 C HIS A 23 -3.409 1.880 -1.383 1.00 0.10 C ATOM 371 O HIS A 23 -4.482 1.603 -1.916 1.00 0.11 O ATOM 372 CB HIS A 23 -1.140 1.227 -2.240 1.00 0.15 C ATOM 373 CG HIS A 23 -1.680 -0.140 -2.505 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.758 -0.722 -3.765 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.219 -1.034 -1.640 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.341 -1.923 -3.622 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.626 -2.127 -2.364 1.00 0.16 N ATOM 0 H HIS A 23 -0.666 3.489 -1.463 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.566 2.488 -3.243 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.398 1.469 -3.001 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.623 1.224 -1.280 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.432 -0.311 -4.640 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.312 -0.909 -0.571 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.544 -2.615 -4.426 1.00 0.17 H new ATOM 385 N LYS A 24 -3.221 1.838 -0.067 1.00 0.12 N ATOM 386 CA LYS A 24 -4.246 1.352 0.850 1.00 0.17 C ATOM 387 C LYS A 24 -5.539 2.157 0.723 1.00 0.16 C ATOM 388 O LYS A 24 -6.625 1.651 1.019 1.00 0.20 O ATOM 389 CB LYS A 24 -3.727 1.389 2.294 1.00 0.25 C ATOM 390 CG LYS A 24 -4.754 0.958 3.336 1.00 0.80 C ATOM 391 CD LYS A 24 -5.202 -0.487 3.146 1.00 1.05 C ATOM 392 CE LYS A 24 -4.097 -1.482 3.479 1.00 1.87 C ATOM 393 NZ LYS A 24 -3.779 -1.490 4.930 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.360 2.138 0.391 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.473 0.320 0.583 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.853 0.742 2.371 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.395 2.402 2.524 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -4.328 1.076 4.332 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.622 1.615 3.281 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -6.068 -0.683 3.779 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -5.522 -0.634 2.114 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -4.402 -2.481 3.169 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -3.200 -1.232 2.912 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -3.178 -2.310 5.149 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -3.276 -0.615 5.180 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -4.661 -1.551 5.478 1.00 2.20 H new ATOM 407 N ARG A 25 -5.426 3.395 0.246 1.00 0.16 N ATOM 408 CA ARG A 25 -6.593 4.252 0.063 1.00 0.21 C ATOM 409 C ARG A 25 -7.621 3.606 -0.867 1.00 0.14 C ATOM 410 O ARG A 25 -8.816 3.899 -0.786 1.00 0.20 O ATOM 411 CB ARG A 25 -6.175 5.616 -0.488 1.00 0.35 C ATOM 412 CG ARG A 25 -5.247 6.378 0.436 1.00 0.48 C ATOM 413 CD ARG A 25 -4.910 7.759 -0.113 1.00 0.65 C ATOM 414 NE ARG A 25 -6.090 8.620 -0.205 1.00 1.61 N ATOM 415 CZ ARG A 25 -6.035 9.947 -0.317 1.00 2.01 C ATOM 416 NH1 ARG A 25 -4.861 10.567 -0.322 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -7.153 10.655 -0.414 1.00 3.16 N ATOM 0 H ARG A 25 -4.540 3.825 -0.020 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.057 4.388 1.040 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.683 5.476 -1.451 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.067 6.215 -0.670 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -5.713 6.480 1.416 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.328 5.809 0.578 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -4.166 8.232 0.529 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -4.460 7.656 -1.100 1.00 0.65 H new ATOM 0 HE ARG A 25 -7.009 8.178 -0.182 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -3.999 10.028 -0.240 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -4.821 11.583 -0.408 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -8.058 10.184 -0.403 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -7.108 11.670 -0.500 1.00 3.16 H new ATOM 431 N THR A 26 -7.159 2.711 -1.733 1.00 0.12 N ATOM 432 CA THR A 26 -8.045 2.019 -2.656 1.00 0.19 C ATOM 433 C THR A 26 -8.902 0.994 -1.919 1.00 0.21 C ATOM 434 O THR A 26 -10.062 0.775 -2.267 1.00 0.30 O ATOM 435 CB THR A 26 -7.262 1.318 -3.781 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.344 0.363 -3.228 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.504 2.330 -4.624 1.00 0.35 C ATOM 0 H THR A 26 -6.176 2.449 -1.814 1.00 0.12 H new ATOM 0 HA THR A 26 -8.690 2.775 -3.105 1.00 0.19 H new ATOM 0 HB THR A 26 -7.978 0.800 -4.419 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.545 0.828 -2.902 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.958 1.811 -5.412 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.208 3.031 -5.071 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.801 2.874 -3.994 1.00 0.35 H new ATOM 445 N HIS A 27 -8.325 0.374 -0.892 1.00 0.19 N ATOM 446 CA HIS A 27 -9.053 -0.593 -0.083 1.00 0.26 C ATOM 447 C HIS A 27 -9.946 0.137 0.911 1.00 0.32 C ATOM 448 O HIS A 27 -11.038 -0.331 1.241 1.00 0.43 O ATOM 449 CB HIS A 27 -8.095 -1.526 0.671 1.00 0.26 C ATOM 450 CG HIS A 27 -7.165 -2.311 -0.206 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.578 -3.158 -1.231 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.809 -2.382 -0.187 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.475 -3.701 -1.784 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.411 -3.252 -1.178 1.00 0.22 N ATOM 0 H HIS A 27 -7.358 0.525 -0.603 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.663 -1.201 -0.751 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.502 -0.931 1.366 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.683 -2.222 1.269 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.542 -3.336 -1.513 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.156 -1.849 0.488 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.473 -4.402 -2.605 1.00 0.25 H new