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 -135:sc= 0.144 USER MOD Set 1.2: A 10 CYS SG : rot 157:sc= -0.0784 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -0.532 K(o=-0.27,f=-1.2) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.195 K(o=-0.27,f=-1.4) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0697) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 21 GLN : amide:sc= -0.0997 K(o=-0.1,f=-0.72) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.043 (180deg=-0.404) USER MOD Single : A 26 THR OG1 : rot -89:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -2.999 -3.874 -1.132 1.00 0.10 N ATOM 81 CA CYS A 5 -1.620 -4.036 -1.540 1.00 0.12 C ATOM 82 C CYS A 5 -1.391 -5.458 -2.029 1.00 0.17 C ATOM 83 O CYS A 5 -1.331 -6.399 -1.232 1.00 0.19 O ATOM 84 CB CYS A 5 -0.686 -3.720 -0.379 1.00 0.12 C ATOM 85 SG CYS A 5 1.055 -3.955 -0.769 1.00 0.17 S ATOM 0 HA CYS A 5 -1.407 -3.343 -2.354 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.844 -2.687 -0.068 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.948 -4.352 0.469 1.00 0.12 H new ATOM 0 HG CYS A 5 1.638 -4.582 0.209 1.00 0.17 H new ATOM 90 N THR A 6 -1.249 -5.607 -3.337 1.00 0.27 N ATOM 91 CA THR A 6 -1.156 -6.919 -3.953 1.00 0.35 C ATOM 92 C THR A 6 0.293 -7.420 -3.958 1.00 0.37 C ATOM 93 O THR A 6 0.652 -8.334 -4.704 1.00 0.47 O ATOM 94 CB THR A 6 -1.716 -6.870 -5.390 1.00 0.47 C ATOM 95 OG1 THR A 6 -2.865 -6.008 -5.420 1.00 0.91 O ATOM 96 CG2 THR A 6 -2.118 -8.254 -5.878 1.00 1.03 C ATOM 0 H THR A 6 -1.196 -4.829 -3.995 1.00 0.27 H new ATOM 0 HA THR A 6 -1.752 -7.618 -3.366 1.00 0.35 H new ATOM 0 HB THR A 6 -0.934 -6.489 -6.047 1.00 0.47 H new ATOM 0 HG1 THR A 6 -3.223 -5.972 -6.331 1.00 0.91 H new ATOM 0 HG21 THR A 6 -2.508 -8.183 -6.893 1.00 1.03 H new ATOM 0 HG22 THR A 6 -1.248 -8.910 -5.869 1.00 1.03 H new ATOM 0 HG23 THR A 6 -2.887 -8.662 -5.222 1.00 1.03 H new ATOM 104 N TRP A 7 1.122 -6.818 -3.109 1.00 0.31 N ATOM 105 CA TRP A 7 2.503 -7.241 -2.962 1.00 0.37 C ATOM 106 C TRP A 7 2.542 -8.644 -2.376 1.00 0.40 C ATOM 107 O TRP A 7 1.801 -8.950 -1.438 1.00 0.54 O ATOM 108 CB TRP A 7 3.268 -6.275 -2.058 1.00 0.39 C ATOM 109 CG TRP A 7 4.754 -6.468 -2.085 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.483 -7.354 -1.347 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.693 -5.744 -2.884 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.818 -7.224 -1.642 1.00 0.66 N ATOM 113 CE2 TRP A 7 6.973 -6.242 -2.582 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.575 -4.724 -3.827 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.127 -5.749 -3.189 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.718 -4.235 -4.431 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.979 -4.748 -4.110 1.00 0.67 C ATOM 0 H TRP A 7 0.856 -6.034 -2.513 1.00 0.31 H new ATOM 0 HA TRP A 7 2.979 -7.242 -3.943 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.038 -5.253 -2.358 1.00 0.39 H new ATOM 0 HB3 TRP A 7 2.914 -6.394 -1.034 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.071 -8.054 -0.636 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.572 -7.771 -1.227 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.605 -4.322 -4.082 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.102 -6.143 -2.941 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.636 -3.444 -5.162 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.854 -4.346 -4.599 1.00 0.67 H new ATOM 141 N GLY A 9 2.731 -11.573 -0.335 1.00 0.71 N ATOM 142 CA GLY A 9 2.859 -11.836 1.084 1.00 0.81 C ATOM 143 C GLY A 9 2.414 -10.679 1.956 1.00 0.65 C ATOM 144 O GLY A 9 2.582 -10.721 3.174 1.00 0.80 O ATOM 0 HA2 GLY A 9 2.271 -12.718 1.336 1.00 0.81 H new ATOM 0 HA3 GLY A 9 3.899 -12.071 1.309 1.00 0.81 H new ATOM 148 N CYS A 10 1.849 -9.644 1.351 1.00 0.45 N ATOM 149 CA CYS A 10 1.409 -8.486 2.109 1.00 0.31 C ATOM 150 C CYS A 10 -0.113 -8.495 2.282 1.00 0.19 C ATOM 151 O CYS A 10 -0.620 -8.942 3.314 1.00 0.27 O ATOM 152 CB CYS A 10 1.873 -7.207 1.421 1.00 0.28 C ATOM 153 SG CYS A 10 1.767 -5.729 2.452 1.00 0.24 S ATOM 0 H CYS A 10 1.686 -9.584 0.346 1.00 0.45 H new ATOM 0 HA CYS A 10 1.855 -8.527 3.103 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.906 -7.337 1.097 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.274 -7.053 0.523 1.00 0.28 H new ATOM 0 HG CYS A 10 2.599 -4.832 2.011 1.00 0.24 H new ATOM 158 N GLY A 11 -0.842 -8.023 1.276 1.00 0.15 N ATOM 159 CA GLY A 11 -2.291 -7.999 1.363 1.00 0.16 C ATOM 160 C GLY A 11 -2.814 -6.953 2.332 1.00 0.15 C ATOM 161 O GLY A 11 -3.879 -7.125 2.926 1.00 0.28 O ATOM 0 H GLY A 11 -0.457 -7.658 0.405 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.705 -7.807 0.373 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.646 -8.982 1.672 1.00 0.16 H new ATOM 165 N LYS A 12 -2.062 -5.874 2.497 1.00 0.11 N ATOM 166 CA LYS A 12 -2.482 -4.771 3.351 1.00 0.15 C ATOM 167 C LYS A 12 -3.619 -4.008 2.675 1.00 0.12 C ATOM 168 O LYS A 12 -3.481 -3.570 1.537 1.00 0.17 O ATOM 169 CB LYS A 12 -1.303 -3.832 3.610 1.00 0.24 C ATOM 170 CG LYS A 12 -1.335 -3.164 4.972 1.00 0.75 C ATOM 171 CD LYS A 12 -0.901 -4.127 6.064 1.00 1.23 C ATOM 172 CE LYS A 12 -0.943 -3.477 7.435 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.333 -3.195 7.872 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.155 -5.738 2.050 1.00 0.11 H new ATOM 0 HA LYS A 12 -2.831 -5.167 4.305 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.375 -4.396 3.515 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.289 -3.062 2.839 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.679 -2.293 4.969 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.342 -2.803 5.180 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -1.550 -5.002 6.056 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.110 -4.478 5.859 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.460 -4.130 8.161 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -0.374 -2.548 7.414 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.330 -2.895 8.868 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.735 -2.438 7.283 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -2.910 -4.055 7.772 1.00 2.23 H new ATOM 187 N ARG A 13 -4.735 -3.853 3.369 1.00 0.13 N ATOM 188 CA ARG A 13 -5.923 -3.256 2.772 1.00 0.13 C ATOM 189 C ARG A 13 -6.166 -1.844 3.302 1.00 0.12 C ATOM 190 O ARG A 13 -5.979 -1.574 4.489 1.00 0.16 O ATOM 191 CB ARG A 13 -7.137 -4.145 3.036 1.00 0.18 C ATOM 192 CG ARG A 13 -8.396 -3.684 2.326 1.00 0.84 C ATOM 193 CD ARG A 13 -9.492 -4.727 2.406 1.00 0.77 C ATOM 194 NE ARG A 13 -9.072 -5.997 1.810 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.746 -6.637 0.858 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.894 -6.150 0.403 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -9.273 -7.778 0.369 1.00 3.21 N ATOM 0 H ARG A 13 -4.845 -4.131 4.344 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.763 -3.178 1.697 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -6.906 -5.163 2.723 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -7.326 -4.177 4.109 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -8.746 -2.752 2.771 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -8.169 -3.473 1.281 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.767 -4.887 3.448 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -10.382 -4.361 1.894 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.206 -6.418 2.147 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -11.265 -5.279 0.783 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -11.405 -6.646 -0.327 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -8.396 -8.160 0.723 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.787 -8.272 -0.361 1.00 3.21 H new ATOM 211 N PHE A 14 -6.581 -0.953 2.408 1.00 0.11 N ATOM 212 CA PHE A 14 -6.810 0.447 2.744 1.00 0.12 C ATOM 213 C PHE A 14 -8.113 0.943 2.121 1.00 0.14 C ATOM 214 O PHE A 14 -8.607 0.369 1.146 1.00 0.23 O ATOM 215 CB PHE A 14 -5.647 1.303 2.235 1.00 0.15 C ATOM 216 CG PHE A 14 -4.310 0.831 2.713 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.802 1.269 3.922 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.557 -0.038 1.947 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.567 0.846 4.360 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.321 -0.466 2.379 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.847 -0.060 3.609 1.00 0.19 C ATOM 0 H PHE A 14 -6.768 -1.181 1.431 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.881 0.532 3.828 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.656 1.304 1.145 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.796 2.334 2.556 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.380 1.950 4.529 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.942 -0.385 0.999 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.163 1.222 5.288 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.725 -1.117 1.757 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.913 -0.451 3.984 1.00 0.19 H new ATOM 231 N THR A 15 -8.666 2.003 2.695 1.00 0.13 N ATOM 232 CA THR A 15 -9.889 2.603 2.185 1.00 0.16 C ATOM 233 C THR A 15 -9.572 3.751 1.223 1.00 0.14 C ATOM 234 O THR A 15 -10.420 4.174 0.437 1.00 0.28 O ATOM 235 CB THR A 15 -10.762 3.124 3.347 1.00 0.25 C ATOM 236 OG1 THR A 15 -10.896 2.104 4.347 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.145 3.536 2.862 1.00 1.16 C ATOM 0 H THR A 15 -8.283 2.467 3.519 1.00 0.13 H new ATOM 0 HA THR A 15 -10.439 1.833 1.643 1.00 0.16 H new ATOM 0 HB THR A 15 -10.270 4.001 3.769 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.449 2.439 5.084 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.733 3.898 3.705 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.049 4.328 2.120 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.644 2.677 2.413 1.00 1.16 H new ATOM 245 N ARG A 16 -8.341 4.248 1.279 1.00 0.12 N ATOM 246 CA ARG A 16 -7.929 5.345 0.415 1.00 0.14 C ATOM 247 C ARG A 16 -6.711 4.950 -0.411 1.00 0.12 C ATOM 248 O ARG A 16 -5.833 4.218 0.056 1.00 0.13 O ATOM 249 CB ARG A 16 -7.591 6.587 1.234 1.00 0.24 C ATOM 250 CG ARG A 16 -8.699 7.051 2.164 1.00 0.36 C ATOM 251 CD ARG A 16 -8.373 8.411 2.759 1.00 1.34 C ATOM 252 NE ARG A 16 -6.928 8.606 2.884 1.00 2.17 N ATOM 253 CZ ARG A 16 -6.210 8.236 3.941 1.00 3.16 C ATOM 254 NH1 ARG A 16 -6.802 7.700 5.004 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -4.896 8.406 3.929 1.00 4.11 N ATOM 0 H ARG A 16 -7.615 3.910 1.911 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.763 5.570 -0.250 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.699 6.384 1.826 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -7.343 7.400 0.552 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.640 7.105 1.617 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.837 6.323 2.964 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -8.795 9.195 2.131 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -8.840 8.502 3.739 1.00 1.34 H new ATOM 0 HE ARG A 16 -6.439 9.055 2.110 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -7.814 7.570 5.013 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -6.245 7.419 5.811 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -4.442 8.818 3.113 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -4.338 8.125 4.735 1.00 4.11 H new ATOM 269 N SER A 17 -6.664 5.462 -1.634 1.00 0.15 N ATOM 270 CA SER A 17 -5.591 5.151 -2.563 1.00 0.18 C ATOM 271 C SER A 17 -4.291 5.831 -2.148 1.00 0.15 C ATOM 272 O SER A 17 -3.206 5.295 -2.364 1.00 0.17 O ATOM 273 CB SER A 17 -5.998 5.589 -3.970 1.00 0.27 C ATOM 274 OG SER A 17 -6.538 6.899 -3.949 1.00 0.75 O ATOM 0 H SER A 17 -7.366 6.101 -2.007 1.00 0.15 H new ATOM 0 HA SER A 17 -5.418 4.075 -2.553 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.132 5.558 -4.631 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.733 4.893 -4.375 1.00 0.27 H new ATOM 0 HG SER A 17 -6.791 7.163 -4.858 1.00 0.75 H new ATOM 280 N ASP A 18 -4.409 7.007 -1.538 1.00 0.14 N ATOM 281 CA ASP A 18 -3.238 7.753 -1.083 1.00 0.16 C ATOM 282 C ASP A 18 -2.595 7.055 0.108 1.00 0.11 C ATOM 283 O ASP A 18 -1.384 7.145 0.317 1.00 0.12 O ATOM 284 CB ASP A 18 -3.609 9.193 -0.708 1.00 0.25 C ATOM 285 CG ASP A 18 -4.483 9.287 0.532 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.722 9.183 0.402 1.00 1.91 O ATOM 287 OD2 ASP A 18 -3.943 9.456 1.641 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.301 7.464 -1.347 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.524 7.787 -1.906 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.696 9.765 -0.544 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -4.129 9.657 -1.546 1.00 0.25 H new ATOM 292 N GLU A 19 -3.415 6.354 0.879 1.00 0.10 N ATOM 293 CA GLU A 19 -2.931 5.594 2.021 1.00 0.10 C ATOM 294 C GLU A 19 -2.174 4.365 1.528 1.00 0.08 C ATOM 295 O GLU A 19 -1.110 4.022 2.049 1.00 0.10 O ATOM 296 CB GLU A 19 -4.100 5.181 2.918 1.00 0.16 C ATOM 297 CG GLU A 19 -3.678 4.742 4.307 1.00 0.63 C ATOM 298 CD GLU A 19 -2.978 5.842 5.080 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.667 6.728 5.624 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.731 5.824 5.156 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.423 6.297 0.732 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.256 6.216 2.608 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.792 6.018 3.006 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.644 4.367 2.439 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.557 4.415 4.863 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -3.014 3.881 4.226 1.00 0.63 H new ATOM 307 N LEU A 20 -2.731 3.711 0.510 1.00 0.07 N ATOM 308 CA LEU A 20 -2.064 2.593 -0.147 1.00 0.08 C ATOM 309 C LEU A 20 -0.752 3.048 -0.776 1.00 0.08 C ATOM 310 O LEU A 20 0.270 2.374 -0.653 1.00 0.09 O ATOM 311 CB LEU A 20 -2.981 1.987 -1.215 1.00 0.10 C ATOM 312 CG LEU A 20 -2.331 0.940 -2.125 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.835 -0.250 -1.321 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.311 0.483 -3.193 1.00 0.17 C ATOM 0 H LEU A 20 -3.647 3.939 0.122 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.842 1.832 0.601 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.836 1.530 -0.718 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.368 2.794 -1.837 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.472 1.403 -2.611 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.378 -0.978 -1.992 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.097 0.085 -0.593 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.674 -0.713 -0.801 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.833 -0.261 -3.831 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.188 0.044 -2.718 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.615 1.338 -3.797 1.00 0.17 H new ATOM 326 N GLN A 21 -0.789 4.192 -1.447 1.00 0.10 N ATOM 327 CA GLN A 21 0.404 4.766 -2.060 1.00 0.12 C ATOM 328 C GLN A 21 1.477 5.022 -1.002 1.00 0.09 C ATOM 329 O GLN A 21 2.643 4.658 -1.178 1.00 0.11 O ATOM 330 CB GLN A 21 0.043 6.067 -2.784 1.00 0.19 C ATOM 331 CG GLN A 21 1.206 6.705 -3.527 1.00 1.06 C ATOM 332 CD GLN A 21 1.800 5.793 -4.581 1.00 1.66 C ATOM 333 OE1 GLN A 21 1.112 4.943 -5.150 1.00 2.34 O ATOM 334 NE2 GLN A 21 3.080 5.970 -4.857 1.00 2.22 N ATOM 0 H GLN A 21 -1.636 4.744 -1.581 1.00 0.10 H new ATOM 0 HA GLN A 21 0.803 4.058 -2.787 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.761 5.865 -3.492 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.345 6.780 -2.056 1.00 0.19 H new ATOM 0 HG2 GLN A 21 0.867 7.627 -4.000 1.00 1.06 H new ATOM 0 HG3 GLN A 21 1.981 6.980 -2.812 1.00 1.06 H new ATOM 0 HE21 GLN A 21 3.614 6.685 -4.363 1.00 2.22 H new ATOM 0 HE22 GLN A 21 3.534 5.392 -5.564 1.00 2.22 H new ATOM 343 N ARG A 22 1.065 5.637 0.104 1.00 0.11 N ATOM 344 CA ARG A 22 1.949 5.876 1.239 1.00 0.15 C ATOM 345 C ARG A 22 2.558 4.565 1.719 1.00 0.11 C ATOM 346 O ARG A 22 3.763 4.473 1.958 1.00 0.15 O ATOM 347 CB ARG A 22 1.168 6.538 2.378 1.00 0.25 C ATOM 348 CG ARG A 22 1.955 6.671 3.673 1.00 0.37 C ATOM 349 CD ARG A 22 1.069 7.157 4.809 1.00 0.51 C ATOM 350 NE ARG A 22 1.761 7.134 6.096 1.00 1.09 N ATOM 351 CZ ARG A 22 1.197 6.746 7.240 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.068 6.337 7.262 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 1.903 6.766 8.362 1.00 2.47 N ATOM 0 H ARG A 22 0.114 5.982 0.237 1.00 0.11 H new ATOM 0 HA ARG A 22 2.753 6.541 0.924 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.847 7.529 2.057 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.266 5.958 2.571 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.392 5.708 3.936 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.781 7.367 3.529 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.733 8.172 4.597 1.00 0.51 H new ATOM 0 HD3 ARG A 22 0.178 6.532 4.866 1.00 0.51 H new ATOM 0 HE ARG A 22 2.736 7.433 6.121 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.613 6.319 6.400 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -0.493 6.041 8.141 1.00 1.42 H new ATOM 0 HH21 ARG A 22 2.874 7.078 8.348 1.00 2.47 H new ATOM 0 HH22 ARG A 22 1.475 6.470 9.239 1.00 2.47 H new ATOM 367 N HIS A 23 1.713 3.555 1.844 1.00 0.10 N ATOM 368 CA HIS A 23 2.140 2.241 2.289 1.00 0.10 C ATOM 369 C HIS A 23 3.173 1.637 1.338 1.00 0.11 C ATOM 370 O HIS A 23 4.199 1.128 1.781 1.00 0.17 O ATOM 371 CB HIS A 23 0.923 1.317 2.421 1.00 0.12 C ATOM 372 CG HIS A 23 1.276 -0.130 2.544 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.529 -0.783 3.746 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.461 -1.048 1.568 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.869 -2.052 3.454 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.834 -2.227 2.158 1.00 0.15 N ATOM 0 H HIS A 23 0.716 3.623 1.641 1.00 0.10 H new ATOM 0 HA HIS A 23 2.616 2.348 3.264 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.344 1.616 3.295 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.280 1.452 1.551 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.468 -0.374 4.679 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.336 -0.881 0.508 1.00 0.12 H new ATOM 0 HE1 HIS A 23 2.131 -2.809 4.178 1.00 0.19 H new ATOM 384 N LYS A 24 2.904 1.712 0.037 1.00 0.10 N ATOM 385 CA LYS A 24 3.774 1.102 -0.973 1.00 0.14 C ATOM 386 C LYS A 24 5.206 1.613 -0.876 1.00 0.15 C ATOM 387 O LYS A 24 6.150 0.923 -1.275 1.00 0.17 O ATOM 388 CB LYS A 24 3.241 1.358 -2.382 1.00 0.22 C ATOM 389 CG LYS A 24 1.987 0.573 -2.717 1.00 0.28 C ATOM 390 CD LYS A 24 1.592 0.763 -4.170 1.00 1.08 C ATOM 391 CE LYS A 24 0.478 -0.187 -4.567 1.00 1.23 C ATOM 392 NZ LYS A 24 0.910 -1.607 -4.495 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.089 2.190 -0.346 1.00 0.10 H new ATOM 0 HA LYS A 24 3.777 0.030 -0.775 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.032 2.422 -2.493 1.00 0.22 H new ATOM 0 HB3 LYS A 24 4.018 1.108 -3.105 1.00 0.22 H new ATOM 0 HG2 LYS A 24 2.154 -0.486 -2.518 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.170 0.894 -2.070 1.00 0.28 H new ATOM 0 HD2 LYS A 24 1.270 1.792 -4.330 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.459 0.598 -4.809 1.00 1.08 H new ATOM 0 HE2 LYS A 24 -0.380 -0.035 -3.912 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.150 0.042 -5.581 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.276 -2.193 -5.075 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.883 -1.692 -4.852 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 0.874 -1.931 -3.508 1.00 1.43 H new ATOM 406 N ARG A 25 5.366 2.811 -0.329 1.00 0.17 N ATOM 407 CA ARG A 25 6.684 3.410 -0.169 1.00 0.22 C ATOM 408 C ARG A 25 7.579 2.552 0.725 1.00 0.25 C ATOM 409 O ARG A 25 8.804 2.653 0.662 1.00 0.39 O ATOM 410 CB ARG A 25 6.560 4.813 0.417 1.00 0.33 C ATOM 411 CG ARG A 25 5.690 5.739 -0.411 1.00 0.46 C ATOM 412 CD ARG A 25 5.510 7.085 0.266 1.00 0.63 C ATOM 413 NE ARG A 25 4.524 7.909 -0.426 1.00 1.40 N ATOM 414 CZ ARG A 25 3.738 8.797 0.176 1.00 2.00 C ATOM 415 NH1 ARG A 25 3.836 9.001 1.485 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 2.852 9.481 -0.533 1.00 2.90 N ATOM 0 H ARG A 25 4.597 3.388 0.012 1.00 0.17 H new ATOM 0 HA ARG A 25 7.144 3.471 -1.155 1.00 0.22 H new ATOM 0 HB2 ARG A 25 6.147 4.743 1.423 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.555 5.249 0.510 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.141 5.882 -1.393 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.715 5.278 -0.571 1.00 0.46 H new ATOM 0 HD2 ARG A 25 5.197 6.934 1.299 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.466 7.608 0.295 1.00 0.63 H new ATOM 0 HE ARG A 25 4.432 7.797 -1.436 1.00 1.40 H new ATOM 0 HH11 ARG A 25 4.517 8.475 2.034 1.00 1.85 H new ATOM 0 HH12 ARG A 25 3.231 9.683 1.942 1.00 1.85 H new ATOM 0 HH21 ARG A 25 2.774 9.326 -1.538 1.00 2.90 H new ATOM 0 HH22 ARG A 25 2.248 10.163 -0.074 1.00 2.90 H new ATOM 430 N THR A 26 6.968 1.699 1.538 1.00 0.25 N ATOM 431 CA THR A 26 7.721 0.852 2.453 1.00 0.32 C ATOM 432 C THR A 26 8.304 -0.361 1.730 1.00 0.33 C ATOM 433 O THR A 26 9.249 -0.983 2.208 1.00 0.47 O ATOM 434 CB THR A 26 6.852 0.370 3.634 1.00 0.41 C ATOM 435 OG1 THR A 26 5.759 -0.422 3.153 1.00 0.83 O ATOM 436 CG2 THR A 26 6.316 1.549 4.432 1.00 0.59 C ATOM 0 H THR A 26 5.956 1.576 1.582 1.00 0.25 H new ATOM 0 HA THR A 26 8.534 1.463 2.845 1.00 0.32 H new ATOM 0 HB THR A 26 7.478 -0.237 4.288 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.993 0.159 2.962 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.707 1.182 5.258 1.00 0.59 H new ATOM 0 HG22 THR A 26 7.149 2.131 4.826 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.707 2.180 3.785 1.00 0.59 H new ATOM 444 N HIS A 27 7.731 -0.707 0.581 1.00 0.28 N ATOM 445 CA HIS A 27 8.260 -1.802 -0.222 1.00 0.30 C ATOM 446 C HIS A 27 9.321 -1.278 -1.177 1.00 0.34 C ATOM 447 O HIS A 27 10.351 -1.915 -1.391 1.00 0.38 O ATOM 448 CB HIS A 27 7.163 -2.496 -1.036 1.00 0.30 C ATOM 449 CG HIS A 27 6.109 -3.189 -0.231 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.312 -4.353 0.511 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.794 -2.891 -0.106 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.126 -4.714 1.040 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.209 -3.853 0.685 1.00 0.24 N ATOM 0 H HIS A 27 6.908 -0.249 0.189 1.00 0.28 H new ATOM 0 HA HIS A 27 8.691 -2.529 0.466 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.681 -1.754 -1.672 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.631 -3.226 -1.696 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.199 -4.843 0.631 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.291 -2.045 -0.550 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.959 -5.581 1.662 1.00 0.34 H new