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 -128:sc= 0.532 USER MOD Set 1.2: A 10 CYS SG : rot 156:sc= 1.5 USER MOD Set 1.3: A 12 LYS NZ :NH3+ 146:sc= 1.38 (180deg=-0.172) USER MOD Set 1.4: A 23 HIS : no HE2:sc= -2.11 X(o=1.7,f=2.1) USER MOD Set 1.5: A 24 LYS NZ :NH3+ -161:sc= 0.305 (180deg=0) USER MOD Set 1.6: A 27 HIS : no HE2:sc= 0.144 K(o=1.7,f=0.54) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -16:sc= 0.645 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0707 K(o=-0.071,f=-0.71) USER MOD Single : A 26 THR OG1 : rot -88:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.219 -3.215 -1.791 1.00 0.07 N ATOM 81 CA CYS A 5 -1.831 -3.526 -2.051 1.00 0.08 C ATOM 82 C CYS A 5 -1.694 -4.985 -2.475 1.00 0.13 C ATOM 83 O CYS A 5 -1.675 -5.893 -1.637 1.00 0.17 O ATOM 84 CB CYS A 5 -0.977 -3.245 -0.817 1.00 0.09 C ATOM 85 SG CYS A 5 0.770 -3.622 -1.050 1.00 0.11 S ATOM 0 HA CYS A 5 -1.476 -2.890 -2.862 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.081 -2.195 -0.545 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.358 -3.830 0.020 1.00 0.09 H new ATOM 0 HG CYS A 5 1.179 -4.395 -0.088 1.00 0.11 H new ATOM 90 N THR A 6 -1.599 -5.198 -3.777 1.00 0.19 N ATOM 91 CA THR A 6 -1.524 -6.539 -4.332 1.00 0.27 C ATOM 92 C THR A 6 -0.063 -6.979 -4.455 1.00 0.28 C ATOM 93 O THR A 6 0.306 -7.745 -5.346 1.00 0.55 O ATOM 94 CB THR A 6 -2.217 -6.587 -5.710 1.00 0.36 C ATOM 95 OG1 THR A 6 -3.381 -5.741 -5.691 1.00 1.49 O ATOM 96 CG2 THR A 6 -2.638 -8.010 -6.064 1.00 1.25 C ATOM 0 H THR A 6 -1.572 -4.453 -4.474 1.00 0.19 H new ATOM 0 HA THR A 6 -2.039 -7.225 -3.660 1.00 0.27 H new ATOM 0 HB THR A 6 -1.509 -6.237 -6.461 1.00 0.36 H new ATOM 0 HG1 THR A 6 -3.821 -5.770 -6.566 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.124 -8.014 -7.040 1.00 1.25 H new ATOM 0 HG22 THR A 6 -1.758 -8.653 -6.094 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.333 -8.382 -5.311 1.00 1.25 H new ATOM 104 N TRP A 7 0.768 -6.475 -3.552 1.00 0.14 N ATOM 105 CA TRP A 7 2.177 -6.816 -3.535 1.00 0.13 C ATOM 106 C TRP A 7 2.363 -8.170 -2.862 1.00 0.14 C ATOM 107 O TRP A 7 2.175 -8.290 -1.648 1.00 0.15 O ATOM 108 CB TRP A 7 2.971 -5.741 -2.787 1.00 0.17 C ATOM 109 CG TRP A 7 4.448 -5.818 -3.020 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.155 -5.156 -3.978 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.399 -6.596 -2.285 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.486 -5.476 -3.888 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.662 -6.358 -2.855 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.305 -7.471 -1.200 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.821 -6.965 -2.377 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.457 -8.071 -0.728 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.699 -7.816 -1.315 1.00 0.49 C ATOM 0 H TRP A 7 0.484 -5.825 -2.819 1.00 0.14 H new ATOM 0 HA TRP A 7 2.546 -6.870 -4.559 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.614 -4.758 -3.093 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.775 -5.833 -1.719 1.00 0.17 H new ATOM 0 HD1 TRP A 7 4.730 -4.478 -4.703 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.225 -5.116 -4.492 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.350 -7.675 -0.739 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.782 -6.770 -2.830 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.396 -8.750 0.110 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.580 -8.301 -0.922 1.00 0.49 H new ATOM 142 N CYS A 9 1.852 -11.483 -1.084 1.00 0.16 N ATOM 143 CA CYS A 9 0.701 -11.845 -0.254 1.00 0.17 C ATOM 144 C CYS A 9 0.408 -10.802 0.824 1.00 0.17 C ATOM 145 O CYS A 9 -0.034 -11.140 1.924 1.00 0.29 O ATOM 146 CB CYS A 9 1.107 -13.177 0.384 1.00 0.26 C ATOM 147 SG CYS A 9 2.890 -13.279 0.465 1.00 0.34 S ATOM 0 HA CYS A 9 -0.213 -11.909 -0.844 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.681 -13.258 1.384 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.711 -14.008 -0.199 1.00 0.26 H new ATOM 0 HG CYS A 9 3.412 -12.380 -0.316 1.00 0.34 H new ATOM 151 N CYS A 10 0.660 -9.534 0.508 1.00 0.10 N ATOM 152 CA CYS A 10 0.389 -8.449 1.438 1.00 0.11 C ATOM 153 C CYS A 10 -1.120 -8.280 1.628 1.00 0.16 C ATOM 154 O CYS A 10 -1.649 -8.551 2.707 1.00 0.23 O ATOM 155 CB CYS A 10 1.033 -7.158 0.926 1.00 0.10 C ATOM 156 SG CYS A 10 0.897 -5.751 2.045 1.00 0.12 S ATOM 0 H CYS A 10 1.051 -9.236 -0.386 1.00 0.10 H new ATOM 0 HA CYS A 10 0.822 -8.687 2.409 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.088 -7.348 0.730 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.574 -6.893 -0.027 1.00 0.10 H new ATOM 0 HG CYS A 10 1.850 -4.903 1.794 1.00 0.12 H new ATOM 161 N GLY A 11 -1.806 -7.841 0.575 1.00 0.18 N ATOM 162 CA GLY A 11 -3.256 -7.755 0.604 1.00 0.26 C ATOM 163 C GLY A 11 -3.789 -6.819 1.675 1.00 0.26 C ATOM 164 O GLY A 11 -4.463 -7.251 2.608 1.00 0.50 O ATOM 0 H GLY A 11 -1.380 -7.542 -0.302 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.611 -7.419 -0.370 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.667 -8.751 0.767 1.00 0.26 H new ATOM 168 N LYS A 12 -3.484 -5.539 1.551 1.00 0.17 N ATOM 169 CA LYS A 12 -4.000 -4.536 2.476 1.00 0.17 C ATOM 170 C LYS A 12 -4.805 -3.495 1.714 1.00 0.13 C ATOM 171 O LYS A 12 -4.373 -3.029 0.663 1.00 0.12 O ATOM 172 CB LYS A 12 -2.857 -3.866 3.238 1.00 0.22 C ATOM 173 CG LYS A 12 -2.095 -4.814 4.146 1.00 0.80 C ATOM 174 CD LYS A 12 -0.974 -4.094 4.872 1.00 0.90 C ATOM 175 CE LYS A 12 -0.213 -5.025 5.805 1.00 1.54 C ATOM 176 NZ LYS A 12 0.410 -6.168 5.081 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.881 -5.166 0.818 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.649 -5.030 3.199 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -2.163 -3.425 2.522 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -3.260 -3.049 3.836 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -2.778 -5.255 4.872 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -1.683 -5.634 3.557 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -0.285 -3.667 4.143 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.387 -3.264 5.445 1.00 0.90 H new ATOM 0 HE2 LYS A 12 0.562 -4.461 6.324 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -0.893 -5.408 6.566 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 1.310 -6.419 5.538 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -0.232 -6.986 5.106 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 0.587 -5.898 4.093 1.00 2.30 H new ATOM 190 N ARG A 13 -5.968 -3.140 2.236 1.00 0.15 N ATOM 191 CA ARG A 13 -6.860 -2.216 1.547 1.00 0.13 C ATOM 192 C ARG A 13 -6.874 -0.849 2.221 1.00 0.11 C ATOM 193 O ARG A 13 -6.859 -0.745 3.450 1.00 0.17 O ATOM 194 CB ARG A 13 -8.277 -2.788 1.490 1.00 0.20 C ATOM 195 CG ARG A 13 -8.386 -4.072 0.689 1.00 0.27 C ATOM 196 CD ARG A 13 -9.796 -4.637 0.733 1.00 0.37 C ATOM 197 NE ARG A 13 -9.934 -5.856 -0.064 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.448 -6.997 0.402 1.00 1.74 C ATOM 199 NH1 ARG A 13 -10.810 -7.102 1.675 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -10.584 -8.038 -0.407 1.00 2.85 N ATOM 0 H ARG A 13 -6.318 -3.476 3.133 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.485 -2.087 0.532 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.625 -2.974 2.506 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.943 -2.042 1.056 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -8.101 -3.882 -0.346 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.685 -4.808 1.083 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -10.067 -4.850 1.767 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -10.497 -3.886 0.368 1.00 0.37 H new ATOM 0 HE ARG A 13 -9.619 -5.833 -1.034 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -10.696 -6.308 2.305 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -11.202 -7.977 2.023 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -10.296 -7.966 -1.383 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -10.976 -8.911 -0.054 1.00 2.85 H new ATOM 214 N PHE A 14 -6.891 0.190 1.401 1.00 0.08 N ATOM 215 CA PHE A 14 -6.931 1.566 1.871 1.00 0.07 C ATOM 216 C PHE A 14 -8.019 2.324 1.125 1.00 0.11 C ATOM 217 O PHE A 14 -8.327 2.004 -0.019 1.00 0.21 O ATOM 218 CB PHE A 14 -5.580 2.247 1.625 1.00 0.09 C ATOM 219 CG PHE A 14 -4.410 1.446 2.107 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.715 0.627 1.234 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.013 1.503 3.429 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.643 -0.120 1.674 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.942 0.758 3.874 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.258 -0.055 2.996 1.00 0.17 C ATOM 0 H PHE A 14 -6.877 0.102 0.385 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.144 1.570 2.940 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.466 2.435 0.557 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.575 3.217 2.122 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.015 0.573 0.198 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.547 2.138 4.121 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.106 -0.755 0.984 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.639 0.811 4.909 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.420 -0.641 3.344 1.00 0.17 H new ATOM 234 N THR A 15 -8.603 3.320 1.766 1.00 0.11 N ATOM 235 CA THR A 15 -9.610 4.145 1.119 1.00 0.13 C ATOM 236 C THR A 15 -8.978 5.397 0.520 1.00 0.14 C ATOM 237 O THR A 15 -9.670 6.264 -0.019 1.00 0.23 O ATOM 238 CB THR A 15 -10.717 4.548 2.110 1.00 0.15 C ATOM 239 OG1 THR A 15 -10.132 5.000 3.339 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.654 3.379 2.384 1.00 1.14 C ATOM 0 H THR A 15 -8.399 3.578 2.732 1.00 0.11 H new ATOM 0 HA THR A 15 -10.056 3.553 0.320 1.00 0.13 H new ATOM 0 HB THR A 15 -11.297 5.357 1.665 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.842 5.256 3.964 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.427 3.689 3.087 1.00 1.14 H new ATOM 0 HG22 THR A 15 -12.119 3.059 1.451 1.00 1.14 H new ATOM 0 HG23 THR A 15 -11.088 2.551 2.810 1.00 1.14 H new ATOM 248 N ARG A 16 -7.657 5.478 0.617 1.00 0.12 N ATOM 249 CA ARG A 16 -6.909 6.628 0.125 1.00 0.15 C ATOM 250 C ARG A 16 -5.760 6.159 -0.765 1.00 0.12 C ATOM 251 O ARG A 16 -4.955 5.313 -0.368 1.00 0.11 O ATOM 252 CB ARG A 16 -6.353 7.436 1.303 1.00 0.24 C ATOM 253 CG ARG A 16 -7.407 7.879 2.304 1.00 0.41 C ATOM 254 CD ARG A 16 -8.364 8.896 1.705 1.00 1.07 C ATOM 255 NE ARG A 16 -9.365 9.337 2.674 1.00 1.91 N ATOM 256 CZ ARG A 16 -10.258 10.292 2.437 1.00 2.74 C ATOM 257 NH1 ARG A 16 -10.286 10.903 1.258 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -11.120 10.641 3.382 1.00 3.72 N ATOM 0 H ARG A 16 -7.076 4.752 1.037 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.579 7.261 -0.457 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.605 6.835 1.821 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -5.842 8.317 0.916 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -7.969 7.011 2.648 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -6.919 8.310 3.178 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -7.801 9.758 1.347 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -8.863 8.459 0.840 1.00 1.07 H new ATOM 0 HE ARG A 16 -9.379 8.884 3.588 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -9.621 10.640 0.531 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -10.973 11.636 1.079 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -11.097 10.177 4.290 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -11.806 11.374 3.201 1.00 3.72 H new ATOM 272 N SER A 17 -5.691 6.721 -1.969 1.00 0.15 N ATOM 273 CA SER A 17 -4.673 6.346 -2.943 1.00 0.17 C ATOM 274 C SER A 17 -3.282 6.725 -2.451 1.00 0.16 C ATOM 275 O SER A 17 -2.330 5.960 -2.601 1.00 0.20 O ATOM 276 CB SER A 17 -4.961 7.024 -4.284 1.00 0.24 C ATOM 277 OG SER A 17 -5.184 8.414 -4.109 1.00 0.81 O ATOM 0 H SER A 17 -6.334 7.443 -2.294 1.00 0.15 H new ATOM 0 HA SER A 17 -4.703 5.264 -3.074 1.00 0.17 H new ATOM 0 HB2 SER A 17 -4.122 6.868 -4.963 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.835 6.567 -4.747 1.00 0.24 H new ATOM 0 HG SER A 17 -5.365 8.828 -4.979 1.00 0.81 H new ATOM 283 N ASP A 18 -3.175 7.906 -1.852 1.00 0.16 N ATOM 284 CA ASP A 18 -1.907 8.374 -1.303 1.00 0.22 C ATOM 285 C ASP A 18 -1.482 7.502 -0.131 1.00 0.15 C ATOM 286 O ASP A 18 -0.298 7.381 0.162 1.00 0.16 O ATOM 287 CB ASP A 18 -2.005 9.835 -0.852 1.00 0.34 C ATOM 288 CG ASP A 18 -2.861 10.012 0.386 1.00 0.98 C ATOM 289 OD1 ASP A 18 -2.297 10.069 1.496 1.00 1.69 O ATOM 290 OD2 ASP A 18 -4.105 10.090 0.255 1.00 1.12 O1- ATOM 0 H ASP A 18 -3.951 8.557 -1.734 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.158 8.306 -2.092 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -1.004 10.217 -0.653 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -2.419 10.434 -1.663 1.00 0.34 H new ATOM 295 N GLU A 19 -2.455 6.887 0.528 1.00 0.11 N ATOM 296 CA GLU A 19 -2.171 6.000 1.642 1.00 0.10 C ATOM 297 C GLU A 19 -1.605 4.690 1.120 1.00 0.08 C ATOM 298 O GLU A 19 -0.689 4.126 1.708 1.00 0.10 O ATOM 299 CB GLU A 19 -3.427 5.741 2.470 1.00 0.12 C ATOM 300 CG GLU A 19 -3.149 5.038 3.787 1.00 0.17 C ATOM 301 CD GLU A 19 -4.380 4.926 4.657 1.00 1.01 C ATOM 302 OE1 GLU A 19 -4.426 4.026 5.519 1.00 1.86 O ATOM 303 OE2 GLU A 19 -5.317 5.727 4.473 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.446 6.988 0.309 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.436 6.479 2.289 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -3.922 6.691 2.672 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.121 5.138 1.884 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -2.758 4.040 3.587 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.374 5.581 4.328 1.00 0.17 H new ATOM 310 N LEU A 20 -2.157 4.216 0.008 1.00 0.08 N ATOM 311 CA LEU A 20 -1.617 3.041 -0.665 1.00 0.10 C ATOM 312 C LEU A 20 -0.190 3.303 -1.125 1.00 0.10 C ATOM 313 O LEU A 20 0.681 2.453 -0.971 1.00 0.11 O ATOM 314 CB LEU A 20 -2.484 2.647 -1.864 1.00 0.12 C ATOM 315 CG LEU A 20 -1.881 1.555 -2.759 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.718 0.257 -1.987 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.734 1.328 -3.996 1.00 0.20 C ATOM 0 H LEU A 20 -2.974 4.625 -0.444 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.618 2.217 0.048 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.452 2.305 -1.498 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.668 3.534 -2.470 1.00 0.12 H new ATOM 0 HG LEU A 20 -0.897 1.895 -3.081 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.289 -0.503 -2.640 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.056 0.420 -1.136 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.692 -0.079 -1.630 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.283 0.550 -4.611 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.735 1.019 -3.696 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.797 2.253 -4.569 1.00 0.20 H new ATOM 329 N GLN A 21 0.042 4.483 -1.691 1.00 0.12 N ATOM 330 CA GLN A 21 1.381 4.873 -2.126 1.00 0.16 C ATOM 331 C GLN A 21 2.321 4.952 -0.927 1.00 0.13 C ATOM 332 O GLN A 21 3.446 4.439 -0.958 1.00 0.14 O ATOM 333 CB GLN A 21 1.337 6.222 -2.843 1.00 0.21 C ATOM 334 CG GLN A 21 0.398 6.247 -4.039 1.00 1.16 C ATOM 335 CD GLN A 21 0.758 5.216 -5.089 1.00 1.70 C ATOM 336 OE1 GLN A 21 1.923 4.862 -5.257 1.00 2.24 O ATOM 337 NE2 GLN A 21 -0.241 4.731 -5.806 1.00 2.40 N ATOM 0 H GLN A 21 -0.678 5.186 -1.860 1.00 0.12 H new ATOM 0 HA GLN A 21 1.753 4.119 -2.820 1.00 0.16 H new ATOM 0 HB2 GLN A 21 1.029 6.991 -2.134 1.00 0.21 H new ATOM 0 HB3 GLN A 21 2.342 6.480 -3.176 1.00 0.21 H new ATOM 0 HG2 GLN A 21 -0.622 6.071 -3.698 1.00 1.16 H new ATOM 0 HG3 GLN A 21 0.417 7.239 -4.489 1.00 1.16 H new ATOM 0 HE21 GLN A 21 -1.194 5.051 -5.635 1.00 2.40 H new ATOM 0 HE22 GLN A 21 -0.059 4.036 -6.530 1.00 2.40 H new ATOM 346 N ARG A 22 1.836 5.606 0.121 1.00 0.13 N ATOM 347 CA ARG A 22 2.534 5.705 1.397 1.00 0.14 C ATOM 348 C ARG A 22 2.939 4.324 1.899 1.00 0.09 C ATOM 349 O ARG A 22 4.118 4.055 2.124 1.00 0.11 O ATOM 350 CB ARG A 22 1.611 6.395 2.404 1.00 0.21 C ATOM 351 CG ARG A 22 2.024 6.270 3.857 1.00 0.35 C ATOM 352 CD ARG A 22 0.948 6.855 4.753 1.00 0.50 C ATOM 353 NE ARG A 22 1.220 6.643 6.170 1.00 1.17 N ATOM 354 CZ ARG A 22 0.404 7.045 7.143 1.00 1.79 C ATOM 355 NH1 ARG A 22 -0.734 7.663 6.842 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 0.718 6.829 8.413 1.00 2.56 N ATOM 0 H ARG A 22 0.937 6.088 0.109 1.00 0.13 H new ATOM 0 HA ARG A 22 3.446 6.289 1.272 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.552 7.453 2.151 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.608 5.984 2.293 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.188 5.222 4.108 1.00 0.35 H new ATOM 0 HG3 ARG A 22 2.968 6.789 4.022 1.00 0.35 H new ATOM 0 HD2 ARG A 22 0.862 7.924 4.560 1.00 0.50 H new ATOM 0 HD3 ARG A 22 -0.013 6.407 4.500 1.00 0.50 H new ATOM 0 HE ARG A 22 2.081 6.161 6.430 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.982 7.829 5.867 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -1.359 7.971 7.587 1.00 1.82 H new ATOM 0 HH21 ARG A 22 1.588 6.353 8.649 1.00 2.56 H new ATOM 0 HH22 ARG A 22 0.089 7.139 9.154 1.00 2.56 H new ATOM 370 N HIS A 23 1.956 3.445 2.042 1.00 0.07 N ATOM 371 CA HIS A 23 2.199 2.084 2.487 1.00 0.08 C ATOM 372 C HIS A 23 3.166 1.372 1.543 1.00 0.08 C ATOM 373 O HIS A 23 4.065 0.663 1.985 1.00 0.10 O ATOM 374 CB HIS A 23 0.873 1.312 2.586 1.00 0.12 C ATOM 375 CG HIS A 23 1.060 -0.170 2.615 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.285 -0.912 3.768 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.156 -1.040 1.580 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.530 -2.179 3.394 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.456 -2.274 2.091 1.00 0.11 N ATOM 0 H HIS A 23 0.976 3.655 1.854 1.00 0.07 H new ATOM 0 HA HIS A 23 2.655 2.120 3.476 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.344 1.623 3.487 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.241 1.576 1.738 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.267 -0.559 4.725 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.020 -0.801 0.536 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.754 -2.994 4.066 1.00 0.14 H new ATOM 387 N LYS A 24 2.975 1.573 0.246 1.00 0.10 N ATOM 388 CA LYS A 24 3.800 0.929 -0.772 1.00 0.18 C ATOM 389 C LYS A 24 5.281 1.237 -0.557 1.00 0.14 C ATOM 390 O LYS A 24 6.151 0.441 -0.928 1.00 0.16 O ATOM 391 CB LYS A 24 3.370 1.382 -2.171 1.00 0.29 C ATOM 392 CG LYS A 24 4.048 0.628 -3.303 1.00 0.43 C ATOM 393 CD LYS A 24 3.511 -0.790 -3.437 1.00 1.11 C ATOM 394 CE LYS A 24 2.071 -0.799 -3.937 1.00 1.80 C ATOM 395 NZ LYS A 24 1.583 -2.178 -4.190 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.249 2.183 -0.130 1.00 0.10 H new ATOM 0 HA LYS A 24 3.658 -0.148 -0.686 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.291 1.262 -2.264 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.583 2.446 -2.278 1.00 0.29 H new ATOM 0 HG2 LYS A 24 3.896 1.164 -4.240 1.00 0.43 H new ATOM 0 HG3 LYS A 24 5.123 0.595 -3.125 1.00 0.43 H new ATOM 0 HD2 LYS A 24 4.140 -1.354 -4.126 1.00 1.11 H new ATOM 0 HD3 LYS A 24 3.565 -1.293 -2.471 1.00 1.11 H new ATOM 0 HE2 LYS A 24 1.428 -0.315 -3.202 1.00 1.80 H new ATOM 0 HE3 LYS A 24 2.001 -0.215 -4.855 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 0.752 -2.143 -4.815 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 2.335 -2.734 -4.645 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 1.320 -2.624 -3.288 1.00 2.17 H new ATOM 409 N ARG A 25 5.561 2.382 0.067 1.00 0.14 N ATOM 410 CA ARG A 25 6.937 2.790 0.341 1.00 0.18 C ATOM 411 C ARG A 25 7.647 1.798 1.264 1.00 0.10 C ATOM 412 O ARG A 25 8.872 1.814 1.372 1.00 0.14 O ATOM 413 CB ARG A 25 6.986 4.187 0.963 1.00 0.33 C ATOM 414 CG ARG A 25 6.365 5.264 0.090 1.00 0.48 C ATOM 415 CD ARG A 25 6.554 6.653 0.680 1.00 0.65 C ATOM 416 NE ARG A 25 5.941 6.793 2.002 1.00 1.51 N ATOM 417 CZ ARG A 25 5.277 7.877 2.405 1.00 1.93 C ATOM 418 NH1 ARG A 25 5.013 8.859 1.552 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 4.847 7.963 3.657 1.00 3.06 N ATOM 0 H ARG A 25 4.854 3.041 0.391 1.00 0.14 H new ATOM 0 HA ARG A 25 7.456 2.807 -0.617 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.470 4.167 1.923 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.024 4.449 1.165 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.812 5.228 -0.904 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.301 5.063 -0.032 1.00 0.48 H new ATOM 0 HD2 ARG A 25 7.620 6.870 0.753 1.00 0.65 H new ATOM 0 HD3 ARG A 25 6.124 7.392 0.004 1.00 0.65 H new ATOM 0 HE ARG A 25 6.027 6.014 2.655 1.00 1.51 H new ATOM 0 HH11 ARG A 25 5.318 8.787 0.581 1.00 1.52 H new ATOM 0 HH12 ARG A 25 4.505 9.685 1.867 1.00 1.52 H new ATOM 0 HH21 ARG A 25 5.024 7.200 4.311 1.00 3.06 H new ATOM 0 HH22 ARG A 25 4.339 8.792 3.966 1.00 3.06 H new ATOM 433 N THR A 26 6.885 0.942 1.933 1.00 0.09 N ATOM 434 CA THR A 26 7.472 -0.066 2.801 1.00 0.14 C ATOM 435 C THR A 26 8.077 -1.202 1.978 1.00 0.15 C ATOM 436 O THR A 26 9.052 -1.827 2.392 1.00 0.24 O ATOM 437 CB THR A 26 6.449 -0.642 3.804 1.00 0.22 C ATOM 438 OG1 THR A 26 5.362 -1.268 3.109 1.00 0.24 O ATOM 439 CG2 THR A 26 5.908 0.450 4.718 1.00 0.26 C ATOM 0 H THR A 26 5.866 0.926 1.891 1.00 0.09 H new ATOM 0 HA THR A 26 8.258 0.430 3.371 1.00 0.14 H new ATOM 0 HB THR A 26 6.962 -1.386 4.413 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.669 -0.602 2.919 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.190 0.018 5.415 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.730 0.898 5.276 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.416 1.216 4.118 1.00 0.26 H new ATOM 447 N HIS A 27 7.504 -1.459 0.806 1.00 0.13 N ATOM 448 CA HIS A 27 8.024 -2.501 -0.071 1.00 0.17 C ATOM 449 C HIS A 27 9.051 -1.911 -1.022 1.00 0.19 C ATOM 450 O HIS A 27 10.173 -2.409 -1.137 1.00 0.29 O ATOM 451 CB HIS A 27 6.916 -3.162 -0.899 1.00 0.18 C ATOM 452 CG HIS A 27 5.747 -3.677 -0.119 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.799 -4.716 0.808 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.454 -3.287 -0.173 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.547 -4.915 1.268 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.731 -4.071 0.695 1.00 0.14 N ATOM 0 H HIS A 27 6.688 -0.965 0.445 1.00 0.13 H new ATOM 0 HA HIS A 27 8.479 -3.259 0.566 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.553 -2.439 -1.630 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.350 -3.990 -1.459 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.633 -5.232 1.088 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.057 -2.496 -0.792 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.263 -5.658 1.998 1.00 0.18 H new