USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 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 -144:sc= 0.789 USER MOD Set 1.2: A 10 CYS SG : rot -160:sc= 0.416 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.1 K(o=0.31,f=-0.63) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.206 K(o=0.31,f=-0.48) USER MOD Single : A 6 THR OG1 : rot -36:sc= 1.11 USER MOD Single : A 12 LYS NZ :NH3+ 171:sc=-0.00904 (180deg=-0.13) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc=0.000324 USER MOD Single : A 21 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -50:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 1.688 -4.502 0.818 1.00 0.16 N ATOM 81 CA CYS A 5 0.276 -4.541 1.140 1.00 0.19 C ATOM 82 C CYS A 5 -0.107 -5.939 1.619 1.00 0.26 C ATOM 83 O CYS A 5 0.219 -6.943 0.979 1.00 0.38 O ATOM 84 CB CYS A 5 -0.566 -4.120 -0.066 1.00 0.25 C ATOM 85 SG CYS A 5 -2.341 -4.354 0.163 1.00 0.26 S ATOM 0 HA CYS A 5 0.076 -3.833 1.944 1.00 0.19 H new ATOM 0 HB2 CYS A 5 -0.373 -3.069 -0.282 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -0.244 -4.689 -0.938 1.00 0.25 H new ATOM 0 HG CYS A 5 -2.880 -4.717 -0.963 1.00 0.26 H new ATOM 90 N THR A 6 -0.779 -6.000 2.759 1.00 0.37 N ATOM 91 CA THR A 6 -1.154 -7.268 3.360 1.00 0.52 C ATOM 92 C THR A 6 -2.665 -7.481 3.276 1.00 0.45 C ATOM 93 O THR A 6 -3.227 -8.329 3.973 1.00 0.57 O ATOM 94 CB THR A 6 -0.684 -7.343 4.835 1.00 0.76 C ATOM 95 OG1 THR A 6 -1.040 -8.607 5.416 1.00 1.70 O ATOM 96 CG2 THR A 6 -1.286 -6.212 5.659 1.00 1.00 C ATOM 0 H THR A 6 -1.077 -5.180 3.288 1.00 0.37 H new ATOM 0 HA THR A 6 -0.659 -8.062 2.801 1.00 0.52 H new ATOM 0 HB THR A 6 0.401 -7.240 4.842 1.00 0.76 H new ATOM 0 HG1 THR A 6 -1.911 -8.893 5.069 1.00 1.70 H new ATOM 0 HG21 THR A 6 -0.940 -6.289 6.690 1.00 1.00 H new ATOM 0 HG22 THR A 6 -0.976 -5.254 5.242 1.00 1.00 H new ATOM 0 HG23 THR A 6 -2.373 -6.283 5.635 1.00 1.00 H new ATOM 104 N TRP A 7 -3.322 -6.719 2.415 1.00 0.34 N ATOM 105 CA TRP A 7 -4.757 -6.849 2.248 1.00 0.42 C ATOM 106 C TRP A 7 -5.064 -8.007 1.308 1.00 0.51 C ATOM 107 O TRP A 7 -4.575 -8.035 0.181 1.00 0.54 O ATOM 108 CB TRP A 7 -5.359 -5.555 1.694 1.00 0.47 C ATOM 109 CG TRP A 7 -6.859 -5.556 1.679 1.00 0.68 C ATOM 110 CD1 TRP A 7 -7.683 -5.007 2.616 1.00 0.82 C ATOM 111 CD2 TRP A 7 -7.715 -6.141 0.686 1.00 0.83 C ATOM 112 NE1 TRP A 7 -8.995 -5.206 2.266 1.00 1.02 N ATOM 113 CE2 TRP A 7 -9.041 -5.902 1.087 1.00 1.02 C ATOM 114 CE3 TRP A 7 -7.488 -6.842 -0.501 1.00 0.90 C ATOM 115 CZ2 TRP A 7 -10.134 -6.338 0.340 1.00 1.23 C ATOM 116 CZ3 TRP A 7 -8.571 -7.272 -1.239 1.00 1.12 C ATOM 117 CH2 TRP A 7 -9.879 -7.020 -0.817 1.00 1.26 C ATOM 0 H TRP A 7 -2.886 -6.010 1.826 1.00 0.34 H new ATOM 0 HA TRP A 7 -5.202 -7.046 3.223 1.00 0.42 H new ATOM 0 HB2 TRP A 7 -5.009 -4.714 2.293 1.00 0.47 H new ATOM 0 HB3 TRP A 7 -4.993 -5.397 0.680 1.00 0.47 H new ATOM 0 HD1 TRP A 7 -7.351 -4.490 3.505 1.00 0.82 H new ATOM 0 HE1 TRP A 7 -9.805 -4.887 2.798 1.00 1.02 H new ATOM 0 HE3 TRP A 7 -6.481 -7.044 -0.835 1.00 0.90 H new ATOM 0 HZ2 TRP A 7 -11.146 -6.144 0.664 1.00 1.23 H new ATOM 0 HZ3 TRP A 7 -8.405 -7.813 -2.159 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -10.705 -7.371 -1.417 1.00 1.26 H new ATOM 142 N GLY A 9 -5.321 -11.031 -1.072 1.00 0.77 N ATOM 143 CA GLY A 9 -4.263 -11.559 -1.908 1.00 0.83 C ATOM 144 C GLY A 9 -3.594 -10.458 -2.700 1.00 0.70 C ATOM 145 O GLY A 9 -3.006 -10.697 -3.753 1.00 0.78 O ATOM 0 HA2 GLY A 9 -3.524 -12.066 -1.288 1.00 0.83 H new ATOM 0 HA3 GLY A 9 -4.672 -12.305 -2.590 1.00 0.83 H new ATOM 149 N CYS A 10 -3.703 -9.242 -2.188 1.00 0.55 N ATOM 150 CA CYS A 10 -3.128 -8.076 -2.830 1.00 0.44 C ATOM 151 C CYS A 10 -1.701 -7.847 -2.333 1.00 0.48 C ATOM 152 O CYS A 10 -1.408 -6.860 -1.658 1.00 0.94 O ATOM 153 CB CYS A 10 -4.016 -6.861 -2.545 1.00 0.34 C ATOM 154 SG CYS A 10 -3.470 -5.326 -3.314 1.00 0.33 S ATOM 0 H CYS A 10 -4.192 -9.038 -1.317 1.00 0.55 H new ATOM 0 HA CYS A 10 -3.080 -8.233 -3.908 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -5.028 -7.081 -2.885 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -4.068 -6.712 -1.466 1.00 0.34 H new ATOM 0 HG CYS A 10 -4.009 -4.316 -2.698 1.00 0.33 H new ATOM 159 N GLY A 11 -0.812 -8.767 -2.681 1.00 0.40 N ATOM 160 CA GLY A 11 0.559 -8.697 -2.218 1.00 0.34 C ATOM 161 C GLY A 11 1.425 -7.805 -3.085 1.00 0.30 C ATOM 162 O GLY A 11 2.401 -8.265 -3.683 1.00 0.43 O ATOM 0 H GLY A 11 -1.018 -9.566 -3.280 1.00 0.40 H new ATOM 0 HA2 GLY A 11 0.573 -8.325 -1.193 1.00 0.34 H new ATOM 0 HA3 GLY A 11 0.983 -9.701 -2.199 1.00 0.34 H new ATOM 166 N LYS A 12 1.062 -6.535 -3.163 1.00 0.25 N ATOM 167 CA LYS A 12 1.844 -5.560 -3.910 1.00 0.25 C ATOM 168 C LYS A 12 2.932 -4.969 -3.016 1.00 0.19 C ATOM 169 O LYS A 12 2.685 -4.652 -1.851 1.00 0.20 O ATOM 170 CB LYS A 12 0.937 -4.456 -4.467 1.00 0.32 C ATOM 171 CG LYS A 12 1.674 -3.433 -5.318 1.00 0.37 C ATOM 172 CD LYS A 12 0.709 -2.513 -6.049 1.00 0.63 C ATOM 173 CE LYS A 12 1.444 -1.441 -6.843 1.00 0.95 C ATOM 174 NZ LYS A 12 2.379 -2.018 -7.846 1.00 1.57 N1+ ATOM 0 H LYS A 12 0.228 -6.153 -2.717 1.00 0.25 H new ATOM 0 HA LYS A 12 2.321 -6.061 -4.752 1.00 0.25 H new ATOM 0 HB2 LYS A 12 0.148 -4.913 -5.065 1.00 0.32 H new ATOM 0 HB3 LYS A 12 0.451 -3.943 -3.637 1.00 0.32 H new ATOM 0 HG2 LYS A 12 2.334 -2.840 -4.685 1.00 0.37 H new ATOM 0 HG3 LYS A 12 2.305 -3.948 -6.042 1.00 0.37 H new ATOM 0 HD2 LYS A 12 0.085 -3.101 -6.722 1.00 0.63 H new ATOM 0 HD3 LYS A 12 0.042 -2.039 -5.329 1.00 0.63 H new ATOM 0 HE2 LYS A 12 0.717 -0.807 -7.351 1.00 0.95 H new ATOM 0 HE3 LYS A 12 2.000 -0.802 -6.157 1.00 0.95 H new ATOM 0 HZ1 LYS A 12 2.739 -1.261 -8.461 1.00 1.57 H new ATOM 0 HZ2 LYS A 12 3.175 -2.474 -7.356 1.00 1.57 H new ATOM 0 HZ3 LYS A 12 1.877 -2.723 -8.423 1.00 1.57 H new ATOM 188 N ARG A 13 4.132 -4.834 -3.565 1.00 0.19 N ATOM 189 CA ARG A 13 5.286 -4.392 -2.792 1.00 0.17 C ATOM 190 C ARG A 13 5.578 -2.913 -3.009 1.00 0.14 C ATOM 191 O ARG A 13 5.354 -2.374 -4.096 1.00 0.22 O ATOM 192 CB ARG A 13 6.516 -5.217 -3.164 1.00 0.25 C ATOM 193 CG ARG A 13 6.384 -6.690 -2.816 1.00 0.35 C ATOM 194 CD ARG A 13 7.553 -7.494 -3.359 1.00 0.46 C ATOM 195 NE ARG A 13 7.448 -8.909 -3.013 1.00 1.40 N ATOM 196 CZ ARG A 13 7.875 -9.898 -3.796 1.00 1.98 C ATOM 197 NH1 ARG A 13 8.410 -9.625 -4.981 1.00 1.93 N1+ ATOM 198 NH2 ARG A 13 7.762 -11.158 -3.398 1.00 3.11 N ATOM 0 H ARG A 13 4.332 -5.025 -4.547 1.00 0.19 H new ATOM 0 HA ARG A 13 5.050 -4.539 -1.738 1.00 0.17 H new ATOM 0 HB2 ARG A 13 6.699 -5.119 -4.234 1.00 0.25 H new ATOM 0 HB3 ARG A 13 7.387 -4.807 -2.653 1.00 0.25 H new ATOM 0 HG2 ARG A 13 6.332 -6.807 -1.734 1.00 0.35 H new ATOM 0 HG3 ARG A 13 5.451 -7.080 -3.224 1.00 0.35 H new ATOM 0 HD2 ARG A 13 7.595 -7.387 -4.443 1.00 0.46 H new ATOM 0 HD3 ARG A 13 8.485 -7.092 -2.963 1.00 0.46 H new ATOM 0 HE ARG A 13 7.023 -9.154 -2.119 1.00 1.40 H new ATOM 0 HH11 ARG A 13 8.494 -8.657 -5.292 1.00 1.93 H new ATOM 0 HH12 ARG A 13 8.737 -10.383 -5.580 1.00 1.93 H new ATOM 0 HH21 ARG A 13 7.347 -11.371 -2.491 1.00 3.11 H new ATOM 0 HH22 ARG A 13 8.090 -11.914 -3.999 1.00 3.11 H new ATOM 212 N PHE A 14 6.080 -2.269 -1.965 1.00 0.13 N ATOM 213 CA PHE A 14 6.414 -0.854 -2.004 1.00 0.15 C ATOM 214 C PHE A 14 7.734 -0.607 -1.284 1.00 0.18 C ATOM 215 O PHE A 14 8.130 -1.375 -0.408 1.00 0.32 O ATOM 216 CB PHE A 14 5.311 -0.035 -1.333 1.00 0.20 C ATOM 217 CG PHE A 14 3.961 -0.251 -1.940 1.00 0.20 C ATOM 218 CD1 PHE A 14 3.100 -1.196 -1.418 1.00 0.25 C ATOM 219 CD2 PHE A 14 3.550 0.502 -3.025 1.00 0.23 C ATOM 220 CE1 PHE A 14 1.849 -1.386 -1.966 1.00 0.29 C ATOM 221 CE2 PHE A 14 2.302 0.316 -3.578 1.00 0.27 C ATOM 222 CZ PHE A 14 1.473 -0.674 -3.081 1.00 0.29 C ATOM 0 H PHE A 14 6.267 -2.714 -1.066 1.00 0.13 H new ATOM 0 HA PHE A 14 6.508 -0.548 -3.046 1.00 0.15 H new ATOM 0 HB2 PHE A 14 5.271 -0.291 -0.274 1.00 0.20 H new ATOM 0 HB3 PHE A 14 5.565 1.023 -1.396 1.00 0.20 H new ATOM 0 HD1 PHE A 14 3.409 -1.792 -0.572 1.00 0.25 H new ATOM 0 HD2 PHE A 14 4.215 1.244 -3.443 1.00 0.23 H new ATOM 0 HE1 PHE A 14 1.165 -2.093 -1.520 1.00 0.29 H new ATOM 0 HE2 PHE A 14 1.972 0.940 -4.396 1.00 0.27 H new ATOM 0 HZ PHE A 14 0.533 -0.887 -3.568 1.00 0.29 H new ATOM 232 N THR A 15 8.415 0.457 -1.661 1.00 0.14 N ATOM 233 CA THR A 15 9.643 0.846 -0.994 1.00 0.17 C ATOM 234 C THR A 15 9.414 2.126 -0.190 1.00 0.17 C ATOM 235 O THR A 15 10.246 2.533 0.620 1.00 0.32 O ATOM 236 CB THR A 15 10.770 1.055 -2.021 1.00 0.27 C ATOM 237 OG1 THR A 15 10.803 -0.062 -2.922 1.00 1.05 O ATOM 238 CG2 THR A 15 12.128 1.194 -1.343 1.00 1.06 C ATOM 0 H THR A 15 8.138 1.070 -2.428 1.00 0.14 H new ATOM 0 HA THR A 15 9.942 0.048 -0.314 1.00 0.17 H new ATOM 0 HB THR A 15 10.566 1.978 -2.564 1.00 0.27 H new ATOM 0 HG1 THR A 15 11.519 0.068 -3.579 1.00 1.05 H new ATOM 0 HG21 THR A 15 12.899 1.340 -2.099 1.00 1.06 H new ATOM 0 HG22 THR A 15 12.113 2.051 -0.670 1.00 1.06 H new ATOM 0 HG23 THR A 15 12.345 0.290 -0.774 1.00 1.06 H new ATOM 246 N ARG A 16 8.266 2.752 -0.417 1.00 0.16 N ATOM 247 CA ARG A 16 7.899 3.963 0.300 1.00 0.19 C ATOM 248 C ARG A 16 6.595 3.750 1.063 1.00 0.12 C ATOM 249 O ARG A 16 5.629 3.198 0.524 1.00 0.13 O ATOM 250 CB ARG A 16 7.733 5.121 -0.681 1.00 0.34 C ATOM 251 CG ARG A 16 8.942 5.361 -1.565 1.00 0.50 C ATOM 252 CD ARG A 16 8.678 6.490 -2.542 1.00 0.95 C ATOM 253 NE ARG A 16 9.778 6.692 -3.479 1.00 1.65 N ATOM 254 CZ ARG A 16 9.729 7.557 -4.492 1.00 2.28 C ATOM 255 NH1 ARG A 16 8.641 8.292 -4.684 1.00 2.39 N1+ ATOM 256 NH2 ARG A 16 10.762 7.687 -5.313 1.00 3.20 N ATOM 0 H ARG A 16 7.572 2.438 -1.095 1.00 0.16 H new ATOM 0 HA ARG A 16 8.692 4.201 1.009 1.00 0.19 H new ATOM 0 HB2 ARG A 16 6.867 4.926 -1.313 1.00 0.34 H new ATOM 0 HB3 ARG A 16 7.520 6.031 -0.120 1.00 0.34 H new ATOM 0 HG2 ARG A 16 9.807 5.603 -0.948 1.00 0.50 H new ATOM 0 HG3 ARG A 16 9.185 4.450 -2.112 1.00 0.50 H new ATOM 0 HD2 ARG A 16 7.766 6.277 -3.099 1.00 0.95 H new ATOM 0 HD3 ARG A 16 8.505 7.412 -1.987 1.00 0.95 H new ATOM 0 HE ARG A 16 10.628 6.143 -3.352 1.00 1.65 H new ATOM 0 HH11 ARG A 16 7.843 8.195 -4.057 1.00 2.39 H new ATOM 0 HH12 ARG A 16 8.603 8.954 -5.459 1.00 2.39 H new ATOM 0 HH21 ARG A 16 11.600 7.123 -5.171 1.00 3.20 H new ATOM 0 HH22 ARG A 16 10.718 8.351 -6.086 1.00 3.20 H new ATOM 270 N SER A 17 6.568 4.195 2.314 1.00 0.13 N ATOM 271 CA SER A 17 5.386 4.054 3.151 1.00 0.14 C ATOM 272 C SER A 17 4.260 4.929 2.624 1.00 0.13 C ATOM 273 O SER A 17 3.092 4.558 2.687 1.00 0.18 O ATOM 274 CB SER A 17 5.714 4.423 4.598 1.00 0.23 C ATOM 275 OG SER A 17 6.335 5.695 4.670 1.00 1.25 O ATOM 0 H SER A 17 7.354 4.657 2.770 1.00 0.13 H new ATOM 0 HA SER A 17 5.060 3.014 3.123 1.00 0.14 H new ATOM 0 HB2 SER A 17 4.800 4.426 5.192 1.00 0.23 H new ATOM 0 HB3 SER A 17 6.372 3.668 5.029 1.00 0.23 H new ATOM 0 HG SER A 17 6.534 5.910 5.605 1.00 1.25 H new ATOM 281 N ASP A 18 4.631 6.088 2.091 1.00 0.15 N ATOM 282 CA ASP A 18 3.671 7.007 1.485 1.00 0.23 C ATOM 283 C ASP A 18 2.962 6.342 0.312 1.00 0.19 C ATOM 284 O ASP A 18 1.752 6.488 0.139 1.00 0.21 O ATOM 285 CB ASP A 18 4.381 8.280 1.021 1.00 0.38 C ATOM 286 CG ASP A 18 3.454 9.244 0.314 1.00 1.26 C ATOM 287 OD1 ASP A 18 3.498 9.314 -0.929 1.00 1.91 O ATOM 288 OD2 ASP A 18 2.660 9.918 0.994 1.00 2.04 O1- ATOM 0 H ASP A 18 5.596 6.416 2.066 1.00 0.15 H new ATOM 0 HA ASP A 18 2.925 7.273 2.234 1.00 0.23 H new ATOM 0 HB2 ASP A 18 4.826 8.777 1.883 1.00 0.38 H new ATOM 0 HB3 ASP A 18 5.198 8.011 0.351 1.00 0.38 H new ATOM 293 N GLU A 19 3.727 5.594 -0.476 1.00 0.18 N ATOM 294 CA GLU A 19 3.178 4.838 -1.590 1.00 0.20 C ATOM 295 C GLU A 19 2.167 3.818 -1.095 1.00 0.12 C ATOM 296 O GLU A 19 1.082 3.681 -1.662 1.00 0.14 O ATOM 297 CB GLU A 19 4.293 4.129 -2.356 1.00 0.29 C ATOM 298 CG GLU A 19 5.090 5.044 -3.265 1.00 0.49 C ATOM 299 CD GLU A 19 4.297 5.477 -4.478 1.00 1.62 C ATOM 300 OE1 GLU A 19 4.092 4.643 -5.383 1.00 2.45 O ATOM 301 OE2 GLU A 19 3.878 6.649 -4.535 1.00 2.12 O1- ATOM 0 H GLU A 19 4.736 5.497 -0.360 1.00 0.18 H new ATOM 0 HA GLU A 19 2.676 5.536 -2.260 1.00 0.20 H new ATOM 0 HB2 GLU A 19 4.971 3.662 -1.642 1.00 0.29 H new ATOM 0 HB3 GLU A 19 3.858 3.328 -2.954 1.00 0.29 H new ATOM 0 HG2 GLU A 19 5.405 5.925 -2.705 1.00 0.49 H new ATOM 0 HG3 GLU A 19 5.996 4.532 -3.589 1.00 0.49 H new ATOM 308 N LEU A 20 2.530 3.115 -0.029 1.00 0.11 N ATOM 309 CA LEU A 20 1.650 2.123 0.572 1.00 0.12 C ATOM 310 C LEU A 20 0.395 2.782 1.146 1.00 0.11 C ATOM 311 O LEU A 20 -0.692 2.220 1.071 1.00 0.14 O ATOM 312 CB LEU A 20 2.394 1.340 1.658 1.00 0.15 C ATOM 313 CG LEU A 20 1.554 0.321 2.437 1.00 0.18 C ATOM 314 CD1 LEU A 20 0.936 -0.703 1.498 1.00 0.22 C ATOM 315 CD2 LEU A 20 2.402 -0.375 3.491 1.00 0.22 C ATOM 0 H LEU A 20 3.431 3.215 0.438 1.00 0.11 H new ATOM 0 HA LEU A 20 1.338 1.427 -0.206 1.00 0.12 H new ATOM 0 HB2 LEU A 20 3.229 0.816 1.194 1.00 0.15 H new ATOM 0 HB3 LEU A 20 2.818 2.051 2.367 1.00 0.15 H new ATOM 0 HG LEU A 20 0.748 0.859 2.936 1.00 0.18 H new ATOM 0 HD11 LEU A 20 0.345 -1.415 2.074 1.00 0.22 H new ATOM 0 HD12 LEU A 20 0.293 -0.196 0.779 1.00 0.22 H new ATOM 0 HD13 LEU A 20 1.726 -1.233 0.967 1.00 0.22 H new ATOM 0 HD21 LEU A 20 1.789 -1.095 4.034 1.00 0.22 H new ATOM 0 HD22 LEU A 20 3.229 -0.895 3.007 1.00 0.22 H new ATOM 0 HD23 LEU A 20 2.796 0.365 4.188 1.00 0.22 H new ATOM 327 N GLN A 21 0.548 3.977 1.711 1.00 0.12 N ATOM 328 CA GLN A 21 -0.591 4.721 2.244 1.00 0.15 C ATOM 329 C GLN A 21 -1.560 5.082 1.122 1.00 0.13 C ATOM 330 O GLN A 21 -2.769 4.843 1.225 1.00 0.14 O ATOM 331 CB GLN A 21 -0.131 5.990 2.965 1.00 0.19 C ATOM 332 CG GLN A 21 0.706 5.728 4.208 1.00 0.24 C ATOM 333 CD GLN A 21 1.147 7.009 4.881 1.00 0.30 C ATOM 334 OE1 GLN A 21 2.188 7.575 4.548 1.00 1.10 O ATOM 335 NE2 GLN A 21 0.361 7.477 5.836 1.00 1.20 N ATOM 0 H GLN A 21 1.446 4.450 1.812 1.00 0.12 H new ATOM 0 HA GLN A 21 -1.101 4.083 2.965 1.00 0.15 H new ATOM 0 HB2 GLN A 21 0.448 6.600 2.272 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -1.008 6.573 3.246 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.129 5.129 4.913 1.00 0.24 H new ATOM 0 HG3 GLN A 21 1.584 5.142 3.936 1.00 0.24 H new ATOM 0 HE21 GLN A 21 -0.494 6.978 6.083 1.00 1.20 H new ATOM 0 HE22 GLN A 21 0.610 8.337 6.326 1.00 1.20 H new ATOM 344 N ARG A 22 -1.016 5.651 0.047 1.00 0.13 N ATOM 345 CA ARG A 22 -1.809 5.983 -1.132 1.00 0.15 C ATOM 346 C ARG A 22 -2.545 4.745 -1.625 1.00 0.13 C ATOM 347 O ARG A 22 -3.758 4.767 -1.838 1.00 0.17 O ATOM 348 CB ARG A 22 -0.920 6.518 -2.259 1.00 0.24 C ATOM 349 CG ARG A 22 -0.181 7.805 -1.932 1.00 0.88 C ATOM 350 CD ARG A 22 0.716 8.221 -3.093 1.00 1.15 C ATOM 351 NE ARG A 22 1.452 9.453 -2.817 1.00 2.03 N ATOM 352 CZ ARG A 22 2.074 10.174 -3.751 1.00 2.63 C ATOM 353 NH1 ARG A 22 2.075 9.771 -5.019 1.00 2.75 N1+ ATOM 354 NH2 ARG A 22 2.710 11.289 -3.414 1.00 3.55 N ATOM 0 H ARG A 22 -0.028 5.891 -0.030 1.00 0.13 H new ATOM 0 HA ARG A 22 -2.525 6.756 -0.851 1.00 0.15 H new ATOM 0 HB2 ARG A 22 -0.189 5.753 -2.521 1.00 0.24 H new ATOM 0 HB3 ARG A 22 -1.537 6.684 -3.142 1.00 0.24 H new ATOM 0 HG2 ARG A 22 -0.898 8.598 -1.718 1.00 0.88 H new ATOM 0 HG3 ARG A 22 0.420 7.667 -1.033 1.00 0.88 H new ATOM 0 HD2 ARG A 22 1.423 7.419 -3.307 1.00 1.15 H new ATOM 0 HD3 ARG A 22 0.108 8.357 -3.987 1.00 1.15 H new ATOM 0 HE ARG A 22 1.492 9.781 -1.852 1.00 2.03 H new ATOM 0 HH11 ARG A 22 1.599 8.908 -5.280 1.00 2.75 H new ATOM 0 HH12 ARG A 22 2.552 10.325 -5.730 1.00 2.75 H new ATOM 0 HH21 ARG A 22 2.723 11.594 -2.441 1.00 3.55 H new ATOM 0 HH22 ARG A 22 3.186 11.840 -4.128 1.00 3.55 H new ATOM 368 N HIS A 23 -1.797 3.662 -1.776 1.00 0.11 N ATOM 369 CA HIS A 23 -2.345 2.400 -2.242 1.00 0.11 C ATOM 370 C HIS A 23 -3.460 1.911 -1.317 1.00 0.10 C ATOM 371 O HIS A 23 -4.529 1.522 -1.776 1.00 0.11 O ATOM 372 CB HIS A 23 -1.230 1.351 -2.335 1.00 0.15 C ATOM 373 CG HIS A 23 -1.731 -0.029 -2.605 1.00 0.14 C ATOM 374 ND1 HIS A 23 -1.807 -0.606 -3.869 1.00 0.16 N ATOM 375 CD2 HIS A 23 -2.238 -0.942 -1.739 1.00 0.14 C ATOM 376 CE1 HIS A 23 -2.361 -1.823 -3.727 1.00 0.17 C ATOM 377 NE2 HIS A 23 -2.627 -2.041 -2.465 1.00 0.16 N ATOM 0 H HIS A 23 -0.797 3.635 -1.579 1.00 0.11 H new ATOM 0 HA HIS A 23 -2.774 2.554 -3.232 1.00 0.11 H new ATOM 0 HB2 HIS A 23 -0.537 1.638 -3.126 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.666 1.348 -1.402 1.00 0.15 H new ATOM 0 HD1 HIS A 23 -1.499 -0.183 -4.744 1.00 0.16 H new ATOM 0 HD2 HIS A 23 -2.321 -0.825 -0.669 1.00 0.14 H new ATOM 0 HE1 HIS A 23 -2.557 -2.515 -4.533 1.00 0.17 H new ATOM 385 N LYS A 24 -3.198 1.943 -0.018 1.00 0.12 N ATOM 386 CA LYS A 24 -4.147 1.477 0.987 1.00 0.17 C ATOM 387 C LYS A 24 -5.491 2.197 0.866 1.00 0.16 C ATOM 388 O LYS A 24 -6.530 1.643 1.223 1.00 0.20 O ATOM 389 CB LYS A 24 -3.536 1.668 2.382 1.00 0.25 C ATOM 390 CG LYS A 24 -4.492 1.466 3.551 1.00 0.80 C ATOM 391 CD LYS A 24 -5.076 0.059 3.604 1.00 1.05 C ATOM 392 CE LYS A 24 -5.838 -0.163 4.902 1.00 1.87 C ATOM 393 NZ LYS A 24 -6.618 -1.429 4.897 1.00 2.20 N1+ ATOM 0 H LYS A 24 -2.322 2.292 0.370 1.00 0.12 H new ATOM 0 HA LYS A 24 -4.344 0.417 0.824 1.00 0.17 H new ATOM 0 HB2 LYS A 24 -2.703 0.974 2.493 1.00 0.25 H new ATOM 0 HB3 LYS A 24 -3.122 2.675 2.443 1.00 0.25 H new ATOM 0 HG2 LYS A 24 -3.966 1.671 4.483 1.00 0.80 H new ATOM 0 HG3 LYS A 24 -5.305 2.189 3.478 1.00 0.80 H new ATOM 0 HD2 LYS A 24 -5.742 -0.095 2.755 1.00 1.05 H new ATOM 0 HD3 LYS A 24 -4.275 -0.675 3.517 1.00 1.05 H new ATOM 0 HE2 LYS A 24 -5.134 -0.177 5.734 1.00 1.87 H new ATOM 0 HE3 LYS A 24 -6.514 0.675 5.070 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 -7.118 -1.532 5.803 1.00 2.20 H new ATOM 0 HZ2 LYS A 24 -7.309 -1.408 4.120 1.00 2.20 H new ATOM 0 HZ3 LYS A 24 -5.973 -2.234 4.764 1.00 2.20 H new ATOM 407 N ARG A 25 -5.471 3.409 0.322 1.00 0.16 N ATOM 408 CA ARG A 25 -6.693 4.189 0.140 1.00 0.21 C ATOM 409 C ARG A 25 -7.662 3.516 -0.836 1.00 0.14 C ATOM 410 O ARG A 25 -8.840 3.869 -0.892 1.00 0.20 O ATOM 411 CB ARG A 25 -6.363 5.594 -0.352 1.00 0.35 C ATOM 412 CG ARG A 25 -5.533 6.398 0.627 1.00 0.48 C ATOM 413 CD ARG A 25 -5.376 7.845 0.177 1.00 0.65 C ATOM 414 NE ARG A 25 -4.787 7.950 -1.161 1.00 1.61 N ATOM 415 CZ ARG A 25 -4.208 9.053 -1.630 1.00 2.01 C ATOM 416 NH1 ARG A 25 -4.135 10.139 -0.873 1.00 1.63 N1+ ATOM 417 NH2 ARG A 25 -3.708 9.071 -2.858 1.00 3.16 N ATOM 0 H ARG A 25 -4.623 3.874 -0.001 1.00 0.16 H new ATOM 0 HA ARG A 25 -7.182 4.249 1.112 1.00 0.21 H new ATOM 0 HB2 ARG A 25 -5.826 5.522 -1.298 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -7.292 6.128 -0.552 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -6.003 6.372 1.610 1.00 0.48 H new ATOM 0 HG3 ARG A 25 -4.549 5.941 0.732 1.00 0.48 H new ATOM 0 HD2 ARG A 25 -6.351 8.333 0.182 1.00 0.65 H new ATOM 0 HD3 ARG A 25 -4.749 8.379 0.891 1.00 0.65 H new ATOM 0 HE ARG A 25 -4.823 7.131 -1.768 1.00 1.61 H new ATOM 0 HH11 ARG A 25 -4.523 10.130 0.070 1.00 1.63 H new ATOM 0 HH12 ARG A 25 -3.691 10.983 -1.234 1.00 1.63 H new ATOM 0 HH21 ARG A 25 -3.767 8.239 -3.445 1.00 3.16 H new ATOM 0 HH22 ARG A 25 -3.265 9.917 -3.216 1.00 3.16 H new ATOM 431 N THR A 26 -7.167 2.558 -1.613 1.00 0.12 N ATOM 432 CA THR A 26 -8.022 1.811 -2.526 1.00 0.19 C ATOM 433 C THR A 26 -8.831 0.765 -1.765 1.00 0.21 C ATOM 434 O THR A 26 -9.932 0.388 -2.176 1.00 0.30 O ATOM 435 CB THR A 26 -7.214 1.117 -3.642 1.00 0.28 C ATOM 436 OG1 THR A 26 -6.293 0.172 -3.080 1.00 0.26 O ATOM 437 CG2 THR A 26 -6.457 2.139 -4.478 1.00 0.35 C ATOM 0 H THR A 26 -6.185 2.283 -1.629 1.00 0.12 H new ATOM 0 HA THR A 26 -8.694 2.532 -2.992 1.00 0.19 H new ATOM 0 HB THR A 26 -7.916 0.590 -4.287 1.00 0.28 H new ATOM 0 HG1 THR A 26 -5.775 0.603 -2.368 1.00 0.26 H new ATOM 0 HG21 THR A 26 -5.895 1.626 -5.258 1.00 0.35 H new ATOM 0 HG22 THR A 26 -7.164 2.831 -4.935 1.00 0.35 H new ATOM 0 HG23 THR A 26 -5.769 2.693 -3.840 1.00 0.35 H new ATOM 445 N HIS A 27 -8.273 0.292 -0.658 1.00 0.19 N ATOM 446 CA HIS A 27 -8.958 -0.674 0.187 1.00 0.26 C ATOM 447 C HIS A 27 -9.778 0.045 1.249 1.00 0.32 C ATOM 448 O HIS A 27 -10.918 -0.323 1.527 1.00 0.43 O ATOM 449 CB HIS A 27 -7.960 -1.619 0.863 1.00 0.26 C ATOM 450 CG HIS A 27 -7.070 -2.366 -0.083 1.00 0.24 C ATOM 451 ND1 HIS A 27 -7.523 -3.235 -1.072 1.00 0.26 N ATOM 452 CD2 HIS A 27 -5.714 -2.385 -0.161 1.00 0.21 C ATOM 453 CE1 HIS A 27 -6.444 -3.744 -1.699 1.00 0.25 C ATOM 454 NE2 HIS A 27 -5.355 -3.250 -1.172 1.00 0.22 N ATOM 0 H HIS A 27 -7.347 0.563 -0.325 1.00 0.19 H new ATOM 0 HA HIS A 27 -9.621 -1.264 -0.447 1.00 0.26 H new ATOM 0 HB2 HIS A 27 -7.338 -1.041 1.547 1.00 0.26 H new ATOM 0 HB3 HIS A 27 -8.513 -2.339 1.466 1.00 0.26 H new ATOM 0 HD1 HIS A 27 -8.498 -3.448 -1.284 1.00 0.26 H new ATOM 0 HD2 HIS A 27 -5.035 -1.820 0.461 1.00 0.21 H new ATOM 0 HE1 HIS A 27 -6.475 -4.453 -2.513 1.00 0.25 H new