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 -129:sc= -0.159 USER MOD Set 1.2: A 10 CYS SG : rot 156:sc= 0.491 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -3.43 K(o=-2.9,f=-3.9!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.202 K(o=-2.9,f=-4.1) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0167 USER MOD Single : A 12 LYS NZ :NH3+ 175:sc=-0.000462 (180deg=-0.0384) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 17 SER OG : rot 180:sc= 0.029 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0842) USER MOD Single : A 26 THR OG1 : rot -40:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -2.906 -3.934 -1.098 1.00 0.10 N ATOM 81 CA CYS A 5 -1.508 -4.054 -1.470 1.00 0.12 C ATOM 82 C CYS A 5 -1.170 -5.499 -1.809 1.00 0.17 C ATOM 83 O CYS A 5 -1.044 -6.346 -0.919 1.00 0.19 O ATOM 84 CB CYS A 5 -0.613 -3.566 -0.338 1.00 0.12 C ATOM 85 SG CYS A 5 1.147 -3.821 -0.636 1.00 0.17 S ATOM 0 HA CYS A 5 -1.334 -3.435 -2.350 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.794 -2.503 -0.177 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.894 -4.080 0.581 1.00 0.12 H new ATOM 0 HG CYS A 5 1.679 -4.418 0.389 1.00 0.17 H new ATOM 90 N THR A 6 -1.003 -5.773 -3.091 1.00 0.27 N ATOM 91 CA THR A 6 -0.731 -7.122 -3.554 1.00 0.35 C ATOM 92 C THR A 6 0.769 -7.421 -3.580 1.00 0.37 C ATOM 93 O THR A 6 1.252 -8.158 -4.441 1.00 0.47 O ATOM 94 CB THR A 6 -1.332 -7.345 -4.954 1.00 0.47 C ATOM 95 OG1 THR A 6 -1.031 -6.223 -5.796 1.00 0.91 O ATOM 96 CG2 THR A 6 -2.840 -7.534 -4.875 1.00 1.03 C ATOM 0 H THR A 6 -1.051 -5.075 -3.833 1.00 0.27 H new ATOM 0 HA THR A 6 -1.200 -7.807 -2.847 1.00 0.35 H new ATOM 0 HB THR A 6 -0.892 -8.249 -5.375 1.00 0.47 H new ATOM 0 HG1 THR A 6 -1.414 -6.370 -6.686 1.00 0.91 H new ATOM 0 HG21 THR A 6 -3.240 -7.690 -5.877 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.066 -8.402 -4.255 1.00 1.03 H new ATOM 0 HG23 THR A 6 -3.295 -6.646 -4.436 1.00 1.03 H new ATOM 104 N TRP A 7 1.503 -6.833 -2.641 1.00 0.31 N ATOM 105 CA TRP A 7 2.922 -7.112 -2.499 1.00 0.37 C ATOM 106 C TRP A 7 3.105 -8.508 -1.920 1.00 0.40 C ATOM 107 O TRP A 7 2.252 -8.979 -1.166 1.00 0.54 O ATOM 108 CB TRP A 7 3.581 -6.072 -1.588 1.00 0.39 C ATOM 109 CG TRP A 7 5.078 -6.112 -1.607 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.889 -6.882 -0.827 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.940 -5.337 -2.442 1.00 0.51 C ATOM 112 NE1 TRP A 7 7.205 -6.637 -1.133 1.00 0.66 N ATOM 113 CE2 TRP A 7 7.262 -5.693 -2.122 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.723 -4.379 -3.431 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.361 -5.123 -2.758 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.812 -3.812 -4.062 1.00 0.61 C ATOM 117 CH2 TRP A 7 8.118 -4.186 -3.724 1.00 0.67 C ATOM 0 H TRP A 7 1.136 -6.160 -1.968 1.00 0.31 H new ATOM 0 HA TRP A 7 3.398 -7.061 -3.478 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.250 -5.078 -1.888 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.236 -6.228 -0.566 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.547 -7.582 -0.079 1.00 0.60 H new ATOM 0 HE1 TRP A 7 8.009 -7.086 -0.694 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.719 -4.085 -3.699 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.369 -5.410 -2.498 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.654 -3.068 -4.829 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.950 -3.726 -4.236 1.00 0.67 H new ATOM 141 N GLY A 9 3.273 -11.296 0.111 1.00 0.71 N ATOM 142 CA GLY A 9 3.078 -11.580 1.520 1.00 0.81 C ATOM 143 C GLY A 9 2.636 -10.375 2.325 1.00 0.65 C ATOM 144 O GLY A 9 2.922 -10.287 3.519 1.00 0.80 O ATOM 0 HA2 GLY A 9 2.333 -12.369 1.624 1.00 0.81 H new ATOM 0 HA3 GLY A 9 4.009 -11.964 1.937 1.00 0.81 H new ATOM 148 N CYS A 10 1.949 -9.438 1.686 1.00 0.45 N ATOM 149 CA CYS A 10 1.457 -8.268 2.392 1.00 0.31 C ATOM 150 C CYS A 10 -0.064 -8.332 2.526 1.00 0.19 C ATOM 151 O CYS A 10 -0.576 -8.715 3.581 1.00 0.27 O ATOM 152 CB CYS A 10 1.892 -6.996 1.670 1.00 0.28 C ATOM 153 SG CYS A 10 1.745 -5.499 2.667 1.00 0.24 S ATOM 0 H CYS A 10 1.723 -9.466 0.692 1.00 0.45 H new ATOM 0 HA CYS A 10 1.884 -8.252 3.395 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.928 -7.108 1.351 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.292 -6.879 0.768 1.00 0.28 H new ATOM 0 HG CYS A 10 2.571 -4.599 2.222 1.00 0.24 H new ATOM 158 N GLY A 11 -0.784 -7.974 1.467 1.00 0.15 N ATOM 159 CA GLY A 11 -2.232 -8.067 1.490 1.00 0.16 C ATOM 160 C GLY A 11 -2.877 -7.105 2.470 1.00 0.15 C ATOM 161 O GLY A 11 -3.941 -7.391 3.022 1.00 0.28 O ATOM 0 H GLY A 11 -0.391 -7.622 0.594 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.618 -7.870 0.490 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.520 -9.086 1.748 1.00 0.16 H new ATOM 165 N LYS A 12 -2.230 -5.969 2.699 1.00 0.11 N ATOM 166 CA LYS A 12 -2.794 -4.944 3.561 1.00 0.15 C ATOM 167 C LYS A 12 -3.825 -4.137 2.782 1.00 0.12 C ATOM 168 O LYS A 12 -3.558 -3.682 1.668 1.00 0.17 O ATOM 169 CB LYS A 12 -1.691 -4.039 4.120 1.00 0.24 C ATOM 170 CG LYS A 12 -2.191 -3.055 5.161 1.00 0.75 C ATOM 171 CD LYS A 12 -1.043 -2.340 5.852 1.00 1.23 C ATOM 172 CE LYS A 12 -1.539 -1.242 6.777 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.382 -1.772 7.880 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.320 -5.737 2.301 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.288 -5.419 4.408 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.911 -4.659 4.562 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.233 -3.487 3.299 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -2.843 -2.322 4.686 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.791 -3.583 5.903 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -0.457 -3.060 6.424 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.378 -1.911 5.103 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.685 -0.711 7.198 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -2.113 -0.516 6.201 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.627 -0.999 8.532 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -3.253 -2.181 7.485 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -1.857 -2.507 8.396 1.00 2.23 H new ATOM 187 N ARG A 13 -5.003 -3.983 3.363 1.00 0.13 N ATOM 188 CA ARG A 13 -6.122 -3.353 2.677 1.00 0.13 C ATOM 189 C ARG A 13 -6.362 -1.935 3.181 1.00 0.12 C ATOM 190 O ARG A 13 -6.196 -1.648 4.368 1.00 0.16 O ATOM 191 CB ARG A 13 -7.380 -4.200 2.857 1.00 0.18 C ATOM 192 CG ARG A 13 -7.293 -5.559 2.185 1.00 0.84 C ATOM 193 CD ARG A 13 -8.340 -6.513 2.732 1.00 0.77 C ATOM 194 NE ARG A 13 -8.087 -6.832 4.136 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.004 -7.292 4.983 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.252 -7.491 4.580 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -8.668 -7.548 6.239 1.00 3.21 N ATOM 0 H ARG A 13 -5.211 -4.287 4.314 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.877 -3.287 1.617 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.565 -4.341 3.922 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.235 -3.658 2.454 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -7.429 -5.445 1.110 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.299 -5.980 2.338 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.329 -6.067 2.631 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.342 -7.430 2.143 1.00 0.77 H new ATOM 0 HE ARG A 13 -7.141 -6.692 4.491 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -10.514 -7.291 3.615 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -10.949 -7.844 5.235 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -7.710 -7.392 6.553 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.367 -7.901 6.892 1.00 3.21 H new ATOM 211 N PHE A 14 -6.755 -1.060 2.264 1.00 0.11 N ATOM 212 CA PHE A 14 -6.984 0.346 2.572 1.00 0.12 C ATOM 213 C PHE A 14 -8.301 0.812 1.969 1.00 0.14 C ATOM 214 O PHE A 14 -8.836 0.179 1.054 1.00 0.23 O ATOM 215 CB PHE A 14 -5.853 1.210 2.005 1.00 0.15 C ATOM 216 CG PHE A 14 -4.491 0.801 2.465 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.921 1.394 3.574 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.782 -0.178 1.790 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.669 1.020 4.003 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.529 -0.556 2.214 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.973 0.043 3.324 1.00 0.19 C ATOM 0 H PHE A 14 -6.924 -1.304 1.288 1.00 0.11 H new ATOM 0 HA PHE A 14 -7.017 0.451 3.656 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.887 1.167 0.916 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.025 2.248 2.288 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.464 2.159 4.110 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -4.217 -0.650 0.921 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.232 1.491 4.871 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.983 -1.319 1.679 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.991 -0.253 3.662 1.00 0.19 H new ATOM 231 N THR A 15 -8.823 1.907 2.491 1.00 0.13 N ATOM 232 CA THR A 15 -9.987 2.556 1.919 1.00 0.16 C ATOM 233 C THR A 15 -9.576 3.837 1.206 1.00 0.14 C ATOM 234 O THR A 15 -10.381 4.489 0.542 1.00 0.28 O ATOM 235 CB THR A 15 -11.027 2.876 3.006 1.00 0.25 C ATOM 236 OG1 THR A 15 -10.359 3.209 4.233 1.00 1.03 O ATOM 237 CG2 THR A 15 -11.961 1.699 3.233 1.00 1.16 C ATOM 0 H THR A 15 -8.453 2.370 3.321 1.00 0.13 H new ATOM 0 HA THR A 15 -10.437 1.872 1.200 1.00 0.16 H new ATOM 0 HB THR A 15 -11.623 3.725 2.670 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.024 3.414 4.923 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.686 1.953 4.007 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.486 1.467 2.306 1.00 1.16 H new ATOM 0 HG23 THR A 15 -11.382 0.831 3.549 1.00 1.16 H new ATOM 245 N ARG A 16 -8.309 4.189 1.360 1.00 0.12 N ATOM 246 CA ARG A 16 -7.757 5.377 0.739 1.00 0.14 C ATOM 247 C ARG A 16 -6.579 5.024 -0.159 1.00 0.12 C ATOM 248 O ARG A 16 -5.644 4.327 0.250 1.00 0.13 O ATOM 249 CB ARG A 16 -7.319 6.367 1.812 1.00 0.24 C ATOM 250 CG ARG A 16 -8.479 7.012 2.543 1.00 0.36 C ATOM 251 CD ARG A 16 -9.300 7.889 1.611 1.00 1.34 C ATOM 252 NE ARG A 16 -8.473 8.882 0.925 1.00 2.17 N ATOM 253 CZ ARG A 16 -8.959 9.882 0.196 1.00 3.16 C ATOM 254 NH1 ARG A 16 -10.269 10.026 0.047 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -8.129 10.731 -0.391 1.00 4.11 N ATOM 0 H ARG A 16 -7.639 3.660 1.917 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.531 5.834 0.122 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.685 5.852 2.534 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.711 7.146 1.351 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.116 6.239 2.973 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.102 7.611 3.371 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -9.803 7.263 0.873 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -10.078 8.396 2.182 1.00 1.34 H new ATOM 0 HE ARG A 16 -7.460 8.802 1.011 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -10.908 9.368 0.493 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -10.637 10.795 -0.513 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -7.121 10.616 -0.283 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -8.498 11.500 -0.951 1.00 4.11 H new ATOM 269 N SER A 17 -6.635 5.518 -1.389 1.00 0.15 N ATOM 270 CA SER A 17 -5.596 5.263 -2.370 1.00 0.18 C ATOM 271 C SER A 17 -4.295 5.937 -1.967 1.00 0.15 C ATOM 272 O SER A 17 -3.212 5.423 -2.236 1.00 0.17 O ATOM 273 CB SER A 17 -6.052 5.756 -3.740 1.00 0.27 C ATOM 274 OG SER A 17 -6.625 7.051 -3.644 1.00 0.75 O ATOM 0 H SER A 17 -7.398 6.103 -1.730 1.00 0.15 H new ATOM 0 HA SER A 17 -5.415 4.189 -2.419 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.204 5.778 -4.424 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.780 5.061 -4.158 1.00 0.27 H new ATOM 0 HG SER A 17 -6.909 7.350 -4.533 1.00 0.75 H new ATOM 280 N ASP A 18 -4.411 7.084 -1.307 1.00 0.14 N ATOM 281 CA ASP A 18 -3.243 7.806 -0.822 1.00 0.16 C ATOM 282 C ASP A 18 -2.555 7.012 0.281 1.00 0.11 C ATOM 283 O ASP A 18 -1.326 7.002 0.379 1.00 0.12 O ATOM 284 CB ASP A 18 -3.628 9.206 -0.321 1.00 0.25 C ATOM 285 CG ASP A 18 -4.567 9.182 0.870 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.783 8.974 0.674 1.00 1.91 O ATOM 287 OD2 ASP A 18 -4.092 9.381 2.008 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.302 7.533 -1.096 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.547 7.928 -1.652 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.722 9.748 -0.050 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -4.099 9.758 -1.134 1.00 0.25 H new ATOM 292 N GLU A 19 -3.357 6.335 1.098 1.00 0.10 N ATOM 293 CA GLU A 19 -2.829 5.440 2.118 1.00 0.10 C ATOM 294 C GLU A 19 -2.070 4.296 1.471 1.00 0.08 C ATOM 295 O GLU A 19 -0.958 3.978 1.881 1.00 0.10 O ATOM 296 CB GLU A 19 -3.946 4.880 3.000 1.00 0.16 C ATOM 297 CG GLU A 19 -4.427 5.839 4.071 1.00 0.63 C ATOM 298 CD GLU A 19 -3.356 6.150 5.101 1.00 0.72 C ATOM 299 OE1 GLU A 19 -2.668 7.184 4.961 1.00 0.94 O ATOM 300 OE2 GLU A 19 -3.194 5.363 6.057 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.375 6.391 1.072 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.151 6.018 2.747 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.790 4.605 2.368 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -3.594 3.966 3.477 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.755 6.767 3.602 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -5.295 5.411 4.573 1.00 0.63 H new ATOM 307 N LEU A 20 -2.678 3.687 0.458 1.00 0.07 N ATOM 308 CA LEU A 20 -2.044 2.600 -0.279 1.00 0.08 C ATOM 309 C LEU A 20 -0.733 3.055 -0.914 1.00 0.08 C ATOM 310 O LEU A 20 0.274 2.357 -0.834 1.00 0.09 O ATOM 311 CB LEU A 20 -2.987 2.066 -1.360 1.00 0.10 C ATOM 312 CG LEU A 20 -2.371 1.030 -2.306 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.984 -0.229 -1.547 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.329 0.697 -3.442 1.00 0.17 C ATOM 0 H LEU A 20 -3.612 3.929 0.128 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.824 1.802 0.430 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.856 1.621 -0.875 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.348 2.907 -1.952 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.468 1.461 -2.737 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.549 -0.951 -2.238 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.255 0.021 -0.776 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.870 -0.661 -1.082 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.870 -0.040 -4.101 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.253 0.291 -3.031 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.550 1.602 -4.008 1.00 0.17 H new ATOM 326 N GLN A 21 -0.750 4.224 -1.542 1.00 0.10 N ATOM 327 CA GLN A 21 0.443 4.760 -2.194 1.00 0.12 C ATOM 328 C GLN A 21 1.557 5.010 -1.183 1.00 0.09 C ATOM 329 O GLN A 21 2.694 4.554 -1.366 1.00 0.11 O ATOM 330 CB GLN A 21 0.113 6.051 -2.942 1.00 0.19 C ATOM 331 CG GLN A 21 -0.744 5.835 -4.177 1.00 1.06 C ATOM 332 CD GLN A 21 -1.109 7.132 -4.864 1.00 1.66 C ATOM 333 OE1 GLN A 21 -0.372 8.115 -4.798 1.00 2.34 O ATOM 334 NE2 GLN A 21 -2.248 7.144 -5.531 1.00 2.22 N ATOM 0 H GLN A 21 -1.575 4.820 -1.615 1.00 0.10 H new ATOM 0 HA GLN A 21 0.792 4.017 -2.911 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.404 6.731 -2.265 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.042 6.539 -3.236 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -0.210 5.194 -4.878 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -1.656 5.308 -3.895 1.00 1.06 H new ATOM 0 HE21 GLN A 21 -2.830 6.307 -5.561 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -2.546 7.990 -6.016 1.00 2.22 H new ATOM 343 N ARG A 22 1.226 5.717 -0.108 1.00 0.11 N ATOM 344 CA ARG A 22 2.191 5.983 0.948 1.00 0.15 C ATOM 345 C ARG A 22 2.708 4.671 1.519 1.00 0.11 C ATOM 346 O ARG A 22 3.905 4.509 1.753 1.00 0.15 O ATOM 347 CB ARG A 22 1.565 6.836 2.052 1.00 0.25 C ATOM 348 CG ARG A 22 2.522 7.141 3.193 1.00 0.37 C ATOM 349 CD ARG A 22 1.887 8.048 4.233 1.00 0.51 C ATOM 350 NE ARG A 22 0.758 7.416 4.914 1.00 1.09 N ATOM 351 CZ ARG A 22 0.591 7.425 6.236 1.00 1.51 C ATOM 352 NH1 ARG A 22 1.516 7.961 7.026 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 -0.497 6.885 6.769 1.00 2.47 N ATOM 0 H ARG A 22 0.300 6.114 0.053 1.00 0.11 H new ATOM 0 HA ARG A 22 3.027 6.539 0.524 1.00 0.15 H new ATOM 0 HB2 ARG A 22 1.213 7.774 1.622 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.691 6.320 2.449 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.834 6.209 3.665 1.00 0.37 H new ATOM 0 HG3 ARG A 22 3.421 7.615 2.797 1.00 0.37 H new ATOM 0 HD2 ARG A 22 2.638 8.332 4.970 1.00 0.51 H new ATOM 0 HD3 ARG A 22 1.549 8.966 3.752 1.00 0.51 H new ATOM 0 HE ARG A 22 0.058 6.941 4.344 1.00 1.09 H new ATOM 0 HH11 ARG A 22 2.359 8.368 6.621 1.00 1.42 H new ATOM 0 HH12 ARG A 22 1.383 7.965 8.037 1.00 1.42 H new ATOM 0 HH21 ARG A 22 -1.204 6.464 6.167 1.00 2.47 H new ATOM 0 HH22 ARG A 22 -0.626 6.891 7.781 1.00 2.47 H new ATOM 367 N HIS A 23 1.796 3.730 1.703 1.00 0.10 N ATOM 368 CA HIS A 23 2.137 2.410 2.197 1.00 0.10 C ATOM 369 C HIS A 23 3.139 1.727 1.265 1.00 0.11 C ATOM 370 O HIS A 23 4.128 1.162 1.719 1.00 0.17 O ATOM 371 CB HIS A 23 0.870 1.558 2.342 1.00 0.12 C ATOM 372 CG HIS A 23 1.151 0.107 2.542 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.245 -0.521 3.780 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.433 -0.834 1.617 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.598 -1.801 3.557 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.718 -2.000 2.271 1.00 0.15 N ATOM 0 H HIS A 23 0.802 3.861 1.514 1.00 0.10 H new ATOM 0 HA HIS A 23 2.602 2.515 3.177 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.288 1.927 3.186 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.254 1.682 1.451 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.077 -0.091 4.689 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.433 -0.691 0.547 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.757 -2.547 4.322 1.00 0.19 H new ATOM 384 N LYS A 24 2.874 1.787 -0.035 1.00 0.10 N ATOM 385 CA LYS A 24 3.758 1.184 -1.032 1.00 0.14 C ATOM 386 C LYS A 24 5.171 1.743 -0.919 1.00 0.15 C ATOM 387 O LYS A 24 6.153 1.059 -1.234 1.00 0.17 O ATOM 388 CB LYS A 24 3.223 1.420 -2.445 1.00 0.22 C ATOM 389 CG LYS A 24 2.015 0.571 -2.808 1.00 0.28 C ATOM 390 CD LYS A 24 1.431 0.999 -4.145 1.00 1.08 C ATOM 391 CE LYS A 24 0.402 0.005 -4.658 1.00 1.23 C ATOM 392 NZ LYS A 24 1.029 -1.259 -5.123 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.053 2.248 -0.426 1.00 0.10 H new ATOM 0 HA LYS A 24 3.789 0.112 -0.839 1.00 0.14 H new ATOM 0 HB2 LYS A 24 2.957 2.472 -2.549 1.00 0.22 H new ATOM 0 HB3 LYS A 24 4.021 1.221 -3.161 1.00 0.22 H new ATOM 0 HG2 LYS A 24 2.304 -0.479 -2.853 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.256 0.660 -2.030 1.00 0.28 H new ATOM 0 HD2 LYS A 24 0.968 1.980 -4.041 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.233 1.101 -4.876 1.00 1.08 H new ATOM 0 HE2 LYS A 24 -0.314 -0.216 -3.866 1.00 1.23 H new ATOM 0 HE3 LYS A 24 -0.158 0.454 -5.478 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.324 -1.829 -5.632 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.822 -1.040 -5.759 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 1.381 -1.794 -4.303 1.00 1.43 H new ATOM 406 N ARG A 25 5.274 2.979 -0.443 1.00 0.17 N ATOM 407 CA ARG A 25 6.570 3.622 -0.278 1.00 0.22 C ATOM 408 C ARG A 25 7.410 2.913 0.785 1.00 0.25 C ATOM 409 O ARG A 25 8.620 3.113 0.853 1.00 0.39 O ATOM 410 CB ARG A 25 6.398 5.098 0.083 1.00 0.33 C ATOM 411 CG ARG A 25 5.619 5.887 -0.955 1.00 0.46 C ATOM 412 CD ARG A 25 5.459 7.342 -0.552 1.00 0.63 C ATOM 413 NE ARG A 25 4.554 8.052 -1.454 1.00 1.40 N ATOM 414 CZ ARG A 25 3.851 9.135 -1.120 1.00 2.00 C ATOM 415 NH1 ARG A 25 3.971 9.667 0.088 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 3.037 9.691 -2.005 1.00 2.90 N ATOM 0 H ARG A 25 4.478 3.553 -0.166 1.00 0.17 H new ATOM 0 HA ARG A 25 7.097 3.552 -1.229 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.887 5.172 1.043 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.382 5.550 0.209 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.132 5.830 -1.915 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.636 5.437 -1.091 1.00 0.46 H new ATOM 0 HD2 ARG A 25 5.077 7.398 0.467 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.433 7.830 -0.554 1.00 0.63 H new ATOM 0 HE ARG A 25 4.453 7.695 -2.404 1.00 1.40 H new ATOM 0 HH11 ARG A 25 4.604 9.248 0.769 1.00 1.85 H new ATOM 0 HH12 ARG A 25 3.430 10.495 0.336 1.00 1.85 H new ATOM 0 HH21 ARG A 25 2.949 9.291 -2.939 1.00 2.90 H new ATOM 0 HH22 ARG A 25 2.498 10.519 -1.752 1.00 2.90 H new ATOM 430 N THR A 26 6.775 2.077 1.606 1.00 0.25 N ATOM 431 CA THR A 26 7.500 1.333 2.632 1.00 0.32 C ATOM 432 C THR A 26 8.076 0.037 2.065 1.00 0.33 C ATOM 433 O THR A 26 8.859 -0.646 2.724 1.00 0.47 O ATOM 434 CB THR A 26 6.624 1.004 3.864 1.00 0.41 C ATOM 435 OG1 THR A 26 5.588 0.074 3.516 1.00 0.83 O ATOM 436 CG2 THR A 26 6.005 2.267 4.441 1.00 0.59 C ATOM 0 H THR A 26 5.771 1.900 1.581 1.00 0.25 H new ATOM 0 HA THR A 26 8.310 1.985 2.960 1.00 0.32 H new ATOM 0 HB THR A 26 7.268 0.552 4.618 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.229 0.300 2.633 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.394 2.010 5.306 1.00 0.59 H new ATOM 0 HG22 THR A 26 6.795 2.953 4.746 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.382 2.745 3.685 1.00 0.59 H new ATOM 444 N HIS A 27 7.667 -0.310 0.848 1.00 0.28 N ATOM 445 CA HIS A 27 8.252 -1.447 0.145 1.00 0.30 C ATOM 446 C HIS A 27 9.322 -0.956 -0.816 1.00 0.34 C ATOM 447 O HIS A 27 10.427 -1.495 -0.873 1.00 0.38 O ATOM 448 CB HIS A 27 7.205 -2.226 -0.656 1.00 0.30 C ATOM 449 CG HIS A 27 6.135 -2.893 0.150 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.348 -3.950 1.032 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.801 -2.670 0.149 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.149 -4.327 1.518 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.214 -3.574 1.003 1.00 0.24 N ATOM 0 H HIS A 27 6.936 0.178 0.330 1.00 0.28 H new ATOM 0 HA HIS A 27 8.677 -2.110 0.898 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.731 -1.542 -1.360 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.717 -2.986 -1.246 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.250 -4.364 1.268 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.286 -1.913 -0.424 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.986 -5.128 2.224 1.00 0.34 H new