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 -127:sc= 0.109 USER MOD Set 1.2: A 10 CYS SG : rot 156:sc= 0.473 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.4 K(o=0.36,f=-0.97) USER MOD Set 1.4: A 24 LYS NZ :NH3+ -166:sc= 0.975 (180deg=0) USER MOD Set 1.5: A 27 HIS : no HE2:sc= 0.209 K(o=0.36,f=-1.1) 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= 0.0359 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.019 -4.028 -1.119 1.00 0.10 N ATOM 81 CA CYS A 5 -1.648 -4.222 -1.538 1.00 0.12 C ATOM 82 C CYS A 5 -1.391 -5.693 -1.839 1.00 0.17 C ATOM 83 O CYS A 5 -1.160 -6.500 -0.930 1.00 0.19 O ATOM 84 CB CYS A 5 -0.694 -3.735 -0.455 1.00 0.12 C ATOM 85 SG CYS A 5 1.045 -4.031 -0.823 1.00 0.17 S ATOM 0 HA CYS A 5 -1.475 -3.644 -2.446 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.846 -2.666 -0.305 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.945 -4.228 0.484 1.00 0.12 H new ATOM 0 HG CYS A 5 1.600 -4.653 0.175 1.00 0.17 H new ATOM 90 N THR A 6 -1.416 -6.028 -3.118 1.00 0.27 N ATOM 91 CA THR A 6 -1.236 -7.398 -3.563 1.00 0.35 C ATOM 92 C THR A 6 0.253 -7.747 -3.676 1.00 0.37 C ATOM 93 O THR A 6 0.661 -8.554 -4.511 1.00 0.47 O ATOM 94 CB THR A 6 -1.937 -7.606 -4.921 1.00 0.47 C ATOM 95 OG1 THR A 6 -3.199 -6.920 -4.915 1.00 0.91 O ATOM 96 CG2 THR A 6 -2.174 -9.082 -5.201 1.00 1.03 C ATOM 0 H THR A 6 -1.561 -5.359 -3.875 1.00 0.27 H new ATOM 0 HA THR A 6 -1.684 -8.062 -2.824 1.00 0.35 H new ATOM 0 HB THR A 6 -1.290 -7.207 -5.702 1.00 0.47 H new ATOM 0 HG1 THR A 6 -3.646 -7.049 -5.778 1.00 0.91 H new ATOM 0 HG21 THR A 6 -2.670 -9.194 -6.165 1.00 1.03 H new ATOM 0 HG22 THR A 6 -1.219 -9.607 -5.221 1.00 1.03 H new ATOM 0 HG23 THR A 6 -2.804 -9.504 -4.418 1.00 1.03 H new ATOM 104 N TRP A 7 1.064 -7.120 -2.833 1.00 0.31 N ATOM 105 CA TRP A 7 2.480 -7.424 -2.771 1.00 0.37 C ATOM 106 C TRP A 7 2.658 -8.831 -2.221 1.00 0.40 C ATOM 107 O TRP A 7 1.905 -9.249 -1.338 1.00 0.54 O ATOM 108 CB TRP A 7 3.196 -6.405 -1.884 1.00 0.39 C ATOM 109 CG TRP A 7 4.687 -6.487 -1.931 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.485 -7.340 -1.228 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.561 -5.665 -2.705 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.803 -7.108 -1.528 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.876 -6.080 -2.430 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.358 -4.619 -3.605 1.00 0.51 C ATOM 115 CZ2 TRP A 7 7.983 -5.484 -3.026 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.458 -4.027 -4.195 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.755 -4.460 -3.903 1.00 0.67 C ATOM 0 H TRP A 7 0.760 -6.396 -2.182 1.00 0.31 H new ATOM 0 HA TRP A 7 2.915 -7.370 -3.769 1.00 0.37 H new ATOM 0 HB2 TRP A 7 2.890 -5.402 -2.183 1.00 0.39 H new ATOM 0 HB3 TRP A 7 2.869 -6.545 -0.854 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.131 -8.089 -0.536 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.598 -7.617 -1.143 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.360 -4.278 -3.836 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 8.986 -5.818 -2.804 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.314 -3.216 -4.894 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.594 -3.976 -4.380 1.00 0.67 H new ATOM 141 N GLY A 9 2.929 -11.628 -0.258 1.00 0.71 N ATOM 142 CA GLY A 9 2.953 -11.923 1.161 1.00 0.81 C ATOM 143 C GLY A 9 2.515 -10.758 2.027 1.00 0.65 C ATOM 144 O GLY A 9 2.656 -10.804 3.250 1.00 0.80 O ATOM 0 HA2 GLY A 9 2.304 -12.776 1.358 1.00 0.81 H new ATOM 0 HA3 GLY A 9 3.963 -12.218 1.446 1.00 0.81 H new ATOM 148 N CYS A 10 1.979 -9.715 1.412 1.00 0.45 N ATOM 149 CA CYS A 10 1.553 -8.548 2.162 1.00 0.31 C ATOM 150 C CYS A 10 0.041 -8.576 2.400 1.00 0.19 C ATOM 151 O CYS A 10 -0.408 -8.977 3.476 1.00 0.27 O ATOM 152 CB CYS A 10 1.975 -7.272 1.440 1.00 0.28 C ATOM 153 SG CYS A 10 1.794 -5.777 2.432 1.00 0.24 S ATOM 0 H CYS A 10 1.830 -9.654 0.405 1.00 0.45 H new ATOM 0 HA CYS A 10 2.041 -8.564 3.137 1.00 0.31 H new ATOM 0 HB2 CYS A 10 3.016 -7.368 1.132 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.382 -7.167 0.531 1.00 0.28 H new ATOM 0 HG CYS A 10 2.610 -4.864 1.994 1.00 0.24 H new ATOM 158 N GLY A 11 -0.746 -8.164 1.409 1.00 0.15 N ATOM 159 CA GLY A 11 -2.189 -8.197 1.557 1.00 0.16 C ATOM 160 C GLY A 11 -2.697 -7.201 2.585 1.00 0.15 C ATOM 161 O GLY A 11 -3.621 -7.497 3.344 1.00 0.28 O ATOM 0 H GLY A 11 -0.412 -7.810 0.512 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.654 -7.987 0.594 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.497 -9.201 1.847 1.00 0.16 H new ATOM 165 N LYS A 12 -2.076 -6.032 2.628 1.00 0.11 N ATOM 166 CA LYS A 12 -2.528 -4.954 3.500 1.00 0.15 C ATOM 167 C LYS A 12 -3.657 -4.194 2.810 1.00 0.12 C ATOM 168 O LYS A 12 -3.532 -3.836 1.642 1.00 0.17 O ATOM 169 CB LYS A 12 -1.362 -4.009 3.811 1.00 0.24 C ATOM 170 CG LYS A 12 -1.665 -2.973 4.878 1.00 0.75 C ATOM 171 CD LYS A 12 -1.669 -3.575 6.269 1.00 1.23 C ATOM 172 CE LYS A 12 -1.892 -2.507 7.325 1.00 1.80 C ATOM 173 NZ LYS A 12 -1.764 -3.049 8.703 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.255 -5.803 2.068 1.00 0.11 H new ATOM 0 HA LYS A 12 -2.894 -5.370 4.439 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.504 -4.602 4.130 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.072 -3.495 2.895 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.923 -2.176 4.830 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.635 -2.518 4.677 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -2.452 -4.330 6.340 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.721 -4.081 6.453 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.171 -1.702 7.184 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -2.884 -2.073 7.197 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -1.924 -2.287 9.392 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.469 -3.800 8.848 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -0.810 -3.440 8.835 1.00 2.23 H new ATOM 187 N ARG A 13 -4.751 -3.956 3.514 1.00 0.13 N ATOM 188 CA ARG A 13 -5.934 -3.371 2.891 1.00 0.13 C ATOM 189 C ARG A 13 -6.161 -1.931 3.335 1.00 0.12 C ATOM 190 O ARG A 13 -5.865 -1.559 4.472 1.00 0.16 O ATOM 191 CB ARG A 13 -7.167 -4.223 3.190 1.00 0.18 C ATOM 192 CG ARG A 13 -7.089 -5.616 2.590 1.00 0.84 C ATOM 193 CD ARG A 13 -8.330 -6.432 2.904 1.00 0.77 C ATOM 194 NE ARG A 13 -8.511 -6.630 4.343 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.539 -7.283 4.878 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.472 -7.812 4.097 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -9.636 -7.403 6.195 1.00 3.21 N ATOM 0 H ARG A 13 -4.848 -4.156 4.510 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.763 -3.355 1.815 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.291 -4.306 4.270 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.053 -3.717 2.805 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -6.967 -5.541 1.510 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.208 -6.130 2.976 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.206 -5.930 2.495 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.260 -7.402 2.411 1.00 0.77 H new ATOM 0 HE ARG A 13 -7.807 -6.244 4.973 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -10.402 -7.718 3.084 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -11.259 -8.312 4.510 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -8.922 -6.994 6.798 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -10.424 -7.904 6.605 1.00 3.21 H new ATOM 211 N PHE A 14 -6.682 -1.128 2.412 1.00 0.11 N ATOM 212 CA PHE A 14 -6.940 0.286 2.653 1.00 0.12 C ATOM 213 C PHE A 14 -8.240 0.700 1.973 1.00 0.14 C ATOM 214 O PHE A 14 -8.797 -0.046 1.167 1.00 0.23 O ATOM 215 CB PHE A 14 -5.794 1.142 2.102 1.00 0.15 C ATOM 216 CG PHE A 14 -4.450 0.747 2.619 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.966 1.277 3.799 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.670 -0.151 1.917 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.722 0.920 4.271 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.427 -0.514 2.383 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.969 0.006 3.589 1.00 0.19 C ATOM 0 H PHE A 14 -6.937 -1.441 1.475 1.00 0.11 H new ATOM 0 HA PHE A 14 -7.020 0.441 3.729 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.790 1.072 1.014 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.978 2.186 2.354 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.569 1.978 4.357 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -4.039 -0.572 0.994 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.342 1.362 5.180 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.812 -1.197 1.817 1.00 0.13 H new ATOM 0 HZ PHE A 14 -1.017 -0.313 3.987 1.00 0.19 H new ATOM 231 N THR A 15 -8.725 1.880 2.311 1.00 0.13 N ATOM 232 CA THR A 15 -9.893 2.439 1.661 1.00 0.16 C ATOM 233 C THR A 15 -9.536 3.778 1.014 1.00 0.14 C ATOM 234 O THR A 15 -10.358 4.414 0.356 1.00 0.28 O ATOM 235 CB THR A 15 -11.035 2.618 2.680 1.00 0.25 C ATOM 236 OG1 THR A 15 -11.145 1.433 3.481 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.366 2.874 1.984 1.00 1.16 C ATOM 0 H THR A 15 -8.324 2.473 3.038 1.00 0.13 H new ATOM 0 HA THR A 15 -10.231 1.753 0.884 1.00 0.16 H new ATOM 0 HB THR A 15 -10.802 3.481 3.304 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.869 1.544 4.132 1.00 1.03 H new ATOM 0 HG21 THR A 15 -13.150 2.996 2.731 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.294 3.780 1.383 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.608 2.029 1.339 1.00 1.16 H new ATOM 245 N ARG A 16 -8.289 4.197 1.206 1.00 0.12 N ATOM 246 CA ARG A 16 -7.799 5.441 0.635 1.00 0.14 C ATOM 247 C ARG A 16 -6.587 5.182 -0.258 1.00 0.12 C ATOM 248 O ARG A 16 -5.650 4.469 0.122 1.00 0.13 O ATOM 249 CB ARG A 16 -7.441 6.422 1.752 1.00 0.24 C ATOM 250 CG ARG A 16 -8.627 6.793 2.628 1.00 0.36 C ATOM 251 CD ARG A 16 -9.719 7.498 1.838 1.00 1.34 C ATOM 252 NE ARG A 16 -10.896 7.780 2.658 1.00 2.17 N ATOM 253 CZ ARG A 16 -11.876 8.606 2.297 1.00 3.16 C ATOM 254 NH1 ARG A 16 -11.818 9.239 1.133 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -12.913 8.795 3.103 1.00 4.11 N ATOM 0 H ARG A 16 -7.598 3.688 1.757 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.586 5.878 0.021 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.661 5.984 2.375 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -7.026 7.328 1.311 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.035 5.892 3.087 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.291 7.439 3.439 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -9.328 8.431 1.433 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -10.009 6.879 0.989 1.00 1.34 H new ATOM 0 HE ARG A 16 -10.971 7.315 3.563 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -11.022 9.093 0.512 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -12.570 9.871 0.858 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -12.959 8.308 3.998 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -13.664 9.428 2.828 1.00 4.11 H new ATOM 269 N SER A 17 -6.620 5.778 -1.445 1.00 0.15 N ATOM 270 CA SER A 17 -5.613 5.545 -2.472 1.00 0.18 C ATOM 271 C SER A 17 -4.264 6.137 -2.087 1.00 0.15 C ATOM 272 O SER A 17 -3.217 5.541 -2.352 1.00 0.17 O ATOM 273 CB SER A 17 -6.095 6.140 -3.796 1.00 0.27 C ATOM 274 OG SER A 17 -6.642 7.434 -3.596 1.00 0.75 O ATOM 0 H SER A 17 -7.347 6.437 -1.722 1.00 0.15 H new ATOM 0 HA SER A 17 -5.475 4.469 -2.578 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.264 6.196 -4.499 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.846 5.487 -4.241 1.00 0.27 H new ATOM 0 HG SER A 17 -6.943 7.798 -4.455 1.00 0.75 H new ATOM 280 N ASP A 18 -4.292 7.310 -1.465 1.00 0.14 N ATOM 281 CA ASP A 18 -3.066 7.960 -1.009 1.00 0.16 C ATOM 282 C ASP A 18 -2.462 7.186 0.150 1.00 0.11 C ATOM 283 O ASP A 18 -1.248 7.198 0.354 1.00 0.12 O ATOM 284 CB ASP A 18 -3.321 9.408 -0.581 1.00 0.25 C ATOM 285 CG ASP A 18 -3.735 10.298 -1.734 1.00 1.21 C ATOM 286 OD1 ASP A 18 -4.953 10.483 -1.947 1.00 1.91 O ATOM 287 OD2 ASP A 18 -2.844 10.813 -2.441 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.146 7.830 -1.265 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.368 7.970 -1.847 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -4.099 9.425 0.182 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -2.417 9.811 -0.124 1.00 0.25 H new ATOM 292 N GLU A 19 -3.322 6.507 0.898 1.00 0.10 N ATOM 293 CA GLU A 19 -2.886 5.690 2.016 1.00 0.10 C ATOM 294 C GLU A 19 -2.166 4.455 1.493 1.00 0.08 C ATOM 295 O GLU A 19 -1.086 4.105 1.973 1.00 0.10 O ATOM 296 CB GLU A 19 -4.080 5.286 2.882 1.00 0.16 C ATOM 297 CG GLU A 19 -3.692 4.859 4.283 1.00 0.63 C ATOM 298 CD GLU A 19 -2.973 5.957 5.039 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.629 6.944 5.437 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.749 5.835 5.250 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.331 6.508 0.747 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.200 6.269 2.634 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.774 6.125 2.945 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.612 4.468 2.395 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.587 4.568 4.833 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -3.051 3.979 4.228 1.00 0.63 H new ATOM 307 N LEU A 20 -2.765 3.806 0.495 1.00 0.07 N ATOM 308 CA LEU A 20 -2.117 2.693 -0.189 1.00 0.08 C ATOM 309 C LEU A 20 -0.804 3.147 -0.814 1.00 0.08 C ATOM 310 O LEU A 20 0.188 2.434 -0.767 1.00 0.09 O ATOM 311 CB LEU A 20 -3.035 2.110 -1.269 1.00 0.10 C ATOM 312 CG LEU A 20 -2.378 1.068 -2.185 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.991 -0.177 -1.401 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.300 0.703 -3.337 1.00 0.17 C ATOM 0 H LEU A 20 -3.696 4.033 0.145 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.910 1.917 0.548 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.897 1.653 -0.784 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.411 2.927 -1.884 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.471 1.510 -2.597 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.528 -0.900 -2.072 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.286 0.093 -0.615 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.882 -0.617 -0.953 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.813 -0.037 -3.972 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.228 0.288 -2.943 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.521 1.595 -3.923 1.00 0.17 H new ATOM 326 N GLN A 21 -0.814 4.340 -1.400 1.00 0.10 N ATOM 327 CA GLN A 21 0.388 4.918 -1.997 1.00 0.12 C ATOM 328 C GLN A 21 1.501 5.057 -0.959 1.00 0.09 C ATOM 329 O GLN A 21 2.642 4.633 -1.188 1.00 0.11 O ATOM 330 CB GLN A 21 0.065 6.279 -2.610 1.00 0.19 C ATOM 331 CG GLN A 21 1.285 7.032 -3.109 1.00 1.06 C ATOM 332 CD GLN A 21 0.923 8.351 -3.755 1.00 1.66 C ATOM 333 OE1 GLN A 21 0.847 9.383 -3.086 1.00 2.34 O ATOM 334 NE2 GLN A 21 0.703 8.327 -5.058 1.00 2.22 N ATOM 0 H GLN A 21 -1.644 4.928 -1.475 1.00 0.10 H new ATOM 0 HA GLN A 21 0.738 4.247 -2.782 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.628 6.138 -3.440 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.448 6.889 -1.867 1.00 0.19 H new ATOM 0 HG2 GLN A 21 1.963 7.213 -2.275 1.00 1.06 H new ATOM 0 HG3 GLN A 21 1.822 6.413 -3.828 1.00 1.06 H new ATOM 0 HE21 GLN A 21 0.777 7.449 -5.572 1.00 2.22 H new ATOM 0 HE22 GLN A 21 0.459 9.187 -5.550 1.00 2.22 H new ATOM 343 N ARG A 22 1.159 5.651 0.182 1.00 0.11 N ATOM 344 CA ARG A 22 2.094 5.775 1.292 1.00 0.15 C ATOM 345 C ARG A 22 2.637 4.407 1.666 1.00 0.11 C ATOM 346 O ARG A 22 3.848 4.211 1.766 1.00 0.15 O ATOM 347 CB ARG A 22 1.405 6.406 2.502 1.00 0.25 C ATOM 348 CG ARG A 22 2.247 6.372 3.769 1.00 0.37 C ATOM 349 CD ARG A 22 1.520 7.018 4.932 1.00 0.51 C ATOM 350 NE ARG A 22 1.376 8.459 4.748 1.00 1.09 N ATOM 351 CZ ARG A 22 0.233 9.123 4.895 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.894 8.477 5.172 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 0.214 10.439 4.744 1.00 2.47 N ATOM 0 H ARG A 22 0.239 6.054 0.360 1.00 0.11 H new ATOM 0 HA ARG A 22 2.918 6.418 0.983 1.00 0.15 H new ATOM 0 HB2 ARG A 22 1.156 7.441 2.269 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.465 5.886 2.686 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.491 5.339 4.018 1.00 0.37 H new ATOM 0 HG3 ARG A 22 3.191 6.889 3.595 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.535 6.565 5.041 1.00 0.51 H new ATOM 0 HD3 ARG A 22 2.065 6.822 5.855 1.00 0.51 H new ATOM 0 HE ARG A 22 2.207 8.992 4.490 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.888 7.462 5.274 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -1.765 8.996 5.283 1.00 1.42 H new ATOM 0 HH21 ARG A 22 1.074 10.939 4.516 1.00 2.47 H new ATOM 0 HH22 ARG A 22 -0.660 10.953 4.856 1.00 2.47 H new ATOM 367 N HIS A 23 1.725 3.463 1.834 1.00 0.10 N ATOM 368 CA HIS A 23 2.083 2.101 2.181 1.00 0.10 C ATOM 369 C HIS A 23 3.033 1.499 1.140 1.00 0.11 C ATOM 370 O HIS A 23 3.981 0.798 1.484 1.00 0.17 O ATOM 371 CB HIS A 23 0.816 1.252 2.311 1.00 0.12 C ATOM 372 CG HIS A 23 1.103 -0.202 2.456 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.226 -0.870 3.670 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.378 -1.108 1.495 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.586 -2.136 3.399 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.684 -2.291 2.104 1.00 0.15 N ATOM 0 H HIS A 23 0.722 3.620 1.734 1.00 0.10 H new ATOM 0 HA HIS A 23 2.605 2.111 3.138 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.244 1.592 3.175 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.189 1.407 1.433 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.071 -0.472 4.596 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.359 -0.929 0.430 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.766 -2.905 4.135 1.00 0.19 H new ATOM 384 N LYS A 24 2.773 1.768 -0.131 1.00 0.10 N ATOM 385 CA LYS A 24 3.639 1.288 -1.199 1.00 0.14 C ATOM 386 C LYS A 24 5.044 1.848 -1.037 1.00 0.15 C ATOM 387 O LYS A 24 6.034 1.175 -1.345 1.00 0.17 O ATOM 388 CB LYS A 24 3.083 1.663 -2.575 1.00 0.22 C ATOM 389 CG LYS A 24 1.842 0.881 -2.983 1.00 0.28 C ATOM 390 CD LYS A 24 2.134 -0.608 -3.092 1.00 1.08 C ATOM 391 CE LYS A 24 0.988 -1.358 -3.747 1.00 1.23 C ATOM 392 NZ LYS A 24 1.293 -2.805 -3.901 1.00 1.43 N1+ ATOM 0 H LYS A 24 1.972 2.314 -0.448 1.00 0.10 H new ATOM 0 HA LYS A 24 3.678 0.201 -1.131 1.00 0.14 H new ATOM 0 HB2 LYS A 24 2.846 2.727 -2.581 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.860 1.505 -3.323 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.050 1.045 -2.252 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.475 1.252 -3.940 1.00 0.28 H new ATOM 0 HD2 LYS A 24 3.045 -0.759 -3.670 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.316 -1.017 -2.098 1.00 1.08 H new ATOM 0 HE2 LYS A 24 0.085 -1.238 -3.148 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.781 -0.924 -4.725 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.607 -3.237 -4.553 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 2.253 -2.919 -4.283 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.232 -3.273 -2.974 1.00 1.43 H new ATOM 406 N ARG A 25 5.133 3.066 -0.513 1.00 0.17 N ATOM 407 CA ARG A 25 6.424 3.696 -0.270 1.00 0.22 C ATOM 408 C ARG A 25 7.155 2.999 0.875 1.00 0.25 C ATOM 409 O ARG A 25 8.333 3.247 1.116 1.00 0.39 O ATOM 410 CB ARG A 25 6.248 5.182 0.033 1.00 0.33 C ATOM 411 CG ARG A 25 5.595 5.953 -1.103 1.00 0.46 C ATOM 412 CD ARG A 25 5.519 7.440 -0.804 1.00 0.63 C ATOM 413 NE ARG A 25 4.923 8.182 -1.913 1.00 1.40 N ATOM 414 CZ ARG A 25 4.779 9.507 -1.941 1.00 2.00 C ATOM 415 NH1 ARG A 25 5.165 10.247 -0.911 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 4.239 10.087 -3.004 1.00 2.90 N ATOM 0 H ARG A 25 4.328 3.635 -0.249 1.00 0.17 H new ATOM 0 HA ARG A 25 7.027 3.599 -1.172 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.644 5.293 0.933 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.223 5.620 0.247 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.160 5.795 -2.022 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.591 5.565 -1.276 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.931 7.600 0.100 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.520 7.823 -0.605 1.00 0.63 H new ATOM 0 HE ARG A 25 4.595 7.651 -2.720 1.00 1.40 H new ATOM 0 HH11 ARG A 25 5.576 9.803 -0.090 1.00 1.85 H new ATOM 0 HH12 ARG A 25 5.052 11.260 -0.940 1.00 1.85 H new ATOM 0 HH21 ARG A 25 3.936 9.520 -3.796 1.00 2.90 H new ATOM 0 HH22 ARG A 25 4.127 11.100 -3.030 1.00 2.90 H new ATOM 430 N THR A 26 6.444 2.123 1.574 1.00 0.25 N ATOM 431 CA THR A 26 7.032 1.319 2.630 1.00 0.32 C ATOM 432 C THR A 26 7.728 0.086 2.037 1.00 0.33 C ATOM 433 O THR A 26 8.600 -0.517 2.666 1.00 0.47 O ATOM 434 CB THR A 26 5.959 0.892 3.652 1.00 0.41 C ATOM 435 OG1 THR A 26 5.165 2.031 4.017 1.00 0.83 O ATOM 436 CG2 THR A 26 6.592 0.303 4.901 1.00 0.59 C ATOM 0 H THR A 26 5.450 1.953 1.424 1.00 0.25 H new ATOM 0 HA THR A 26 7.776 1.924 3.148 1.00 0.32 H new ATOM 0 HB THR A 26 5.333 0.129 3.189 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.482 1.759 4.665 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.810 0.012 5.602 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.182 -0.573 4.631 1.00 0.59 H new ATOM 0 HG23 THR A 26 7.238 1.047 5.367 1.00 0.59 H new ATOM 444 N HIS A 27 7.343 -0.287 0.815 1.00 0.28 N ATOM 445 CA HIS A 27 8.044 -1.343 0.090 1.00 0.30 C ATOM 446 C HIS A 27 9.143 -0.722 -0.760 1.00 0.34 C ATOM 447 O HIS A 27 10.221 -1.291 -0.929 1.00 0.38 O ATOM 448 CB HIS A 27 7.099 -2.145 -0.817 1.00 0.30 C ATOM 449 CG HIS A 27 6.054 -2.943 -0.099 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.299 -4.128 0.592 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.721 -2.727 -0.008 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.121 -4.582 1.063 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.167 -3.761 0.716 1.00 0.24 N ATOM 0 H HIS A 27 6.556 0.124 0.312 1.00 0.28 H new ATOM 0 HA HIS A 27 8.464 -2.029 0.825 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.602 -1.455 -1.499 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.695 -2.823 -1.428 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.208 -4.573 0.719 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.184 -1.890 -0.429 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.987 -5.486 1.639 1.00 0.34 H new