USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 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= 0.0942 USER MOD Set 1.2: A 10 CYS SG : rot 151:sc= 0.0312 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.6 K(o=-1.5,f=-2.5) USER MOD Set 1.4: A 27 HIS : no HE2:sc= -0.0231 K(o=-1.5,f=-2.3) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0262 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= 0.0118 USER MOD Single : A 21 GLN : amide:sc= -0.037 X(o=-0.037,f=-0.25) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -75:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.048 -3.837 -1.167 1.00 0.10 N ATOM 81 CA CYS A 5 -1.665 -3.962 -1.585 1.00 0.12 C ATOM 82 C CYS A 5 -1.354 -5.406 -1.935 1.00 0.17 C ATOM 83 O CYS A 5 -1.137 -6.245 -1.053 1.00 0.19 O ATOM 84 CB CYS A 5 -0.725 -3.482 -0.484 1.00 0.12 C ATOM 85 SG CYS A 5 1.023 -3.705 -0.873 1.00 0.17 S ATOM 0 HA CYS A 5 -1.515 -3.339 -2.467 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.913 -2.426 -0.293 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.954 -4.019 0.437 1.00 0.12 H new ATOM 0 HG CYS A 5 1.601 -4.360 0.089 1.00 0.17 H new ATOM 90 N THR A 6 -1.322 -5.689 -3.224 1.00 0.27 N ATOM 91 CA THR A 6 -1.074 -7.033 -3.702 1.00 0.35 C ATOM 92 C THR A 6 0.420 -7.298 -3.873 1.00 0.37 C ATOM 93 O THR A 6 0.834 -8.011 -4.785 1.00 0.47 O ATOM 94 CB THR A 6 -1.808 -7.275 -5.033 1.00 0.47 C ATOM 95 OG1 THR A 6 -1.636 -6.143 -5.895 1.00 0.91 O ATOM 96 CG2 THR A 6 -3.293 -7.516 -4.798 1.00 1.03 C ATOM 0 H THR A 6 -1.466 -5.000 -3.962 1.00 0.27 H new ATOM 0 HA THR A 6 -1.457 -7.726 -2.952 1.00 0.35 H new ATOM 0 HB THR A 6 -1.383 -8.162 -5.503 1.00 0.47 H new ATOM 0 HG1 THR A 6 -2.103 -6.302 -6.741 1.00 0.91 H new ATOM 0 HG21 THR A 6 -3.790 -7.684 -5.753 1.00 1.03 H new ATOM 0 HG22 THR A 6 -3.423 -8.391 -4.162 1.00 1.03 H new ATOM 0 HG23 THR A 6 -3.730 -6.645 -4.310 1.00 1.03 H new ATOM 104 N TRP A 7 1.231 -6.710 -3.000 1.00 0.31 N ATOM 105 CA TRP A 7 2.659 -6.973 -2.993 1.00 0.37 C ATOM 106 C TRP A 7 2.903 -8.403 -2.538 1.00 0.40 C ATOM 107 O TRP A 7 2.126 -8.941 -1.746 1.00 0.54 O ATOM 108 CB TRP A 7 3.384 -5.992 -2.069 1.00 0.39 C ATOM 109 CG TRP A 7 4.877 -6.100 -2.132 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.676 -6.903 -1.371 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.748 -5.376 -3.002 1.00 0.51 C ATOM 112 NE1 TRP A 7 6.990 -6.727 -1.722 1.00 0.66 N ATOM 113 CE2 TRP A 7 7.062 -5.790 -2.718 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.543 -4.417 -3.995 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.166 -5.278 -3.394 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.639 -3.908 -4.664 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.936 -4.339 -4.360 1.00 0.67 C ATOM 0 H TRP A 7 0.920 -6.048 -2.289 1.00 0.31 H new ATOM 0 HA TRP A 7 3.051 -6.840 -4.001 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.090 -4.975 -2.330 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.059 -6.164 -1.043 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.325 -7.578 -0.605 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.785 -7.215 -1.308 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.546 -4.079 -4.236 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.167 -5.611 -3.164 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.493 -3.165 -5.434 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.772 -3.921 -4.900 1.00 0.67 H new ATOM 141 N GLY A 9 3.283 -11.226 -0.713 1.00 0.71 N ATOM 142 CA GLY A 9 3.235 -11.603 0.683 1.00 0.81 C ATOM 143 C GLY A 9 2.820 -10.468 1.598 1.00 0.65 C ATOM 144 O GLY A 9 3.191 -10.452 2.771 1.00 0.80 O ATOM 0 HA2 GLY A 9 2.537 -12.432 0.804 1.00 0.81 H new ATOM 0 HA3 GLY A 9 4.217 -11.966 0.988 1.00 0.81 H new ATOM 148 N CYS A 10 2.062 -9.511 1.075 1.00 0.45 N ATOM 149 CA CYS A 10 1.599 -8.400 1.890 1.00 0.31 C ATOM 150 C CYS A 10 0.098 -8.511 2.167 1.00 0.19 C ATOM 151 O CYS A 10 -0.306 -9.038 3.207 1.00 0.27 O ATOM 152 CB CYS A 10 1.927 -7.075 1.212 1.00 0.28 C ATOM 153 SG CYS A 10 1.708 -5.633 2.275 1.00 0.24 S ATOM 0 H CYS A 10 1.759 -9.483 0.101 1.00 0.45 H new ATOM 0 HA CYS A 10 2.118 -8.438 2.848 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.959 -7.103 0.863 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.295 -6.963 0.331 1.00 0.28 H new ATOM 0 HG CYS A 10 2.537 -4.699 1.915 1.00 0.24 H new ATOM 158 N GLY A 11 -0.730 -8.034 1.240 1.00 0.15 N ATOM 159 CA GLY A 11 -2.167 -8.105 1.430 1.00 0.16 C ATOM 160 C GLY A 11 -2.678 -7.112 2.460 1.00 0.15 C ATOM 161 O GLY A 11 -3.609 -7.409 3.212 1.00 0.28 O ATOM 0 H GLY A 11 -0.432 -7.602 0.365 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.664 -7.920 0.477 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.438 -9.114 1.740 1.00 0.16 H new ATOM 165 N LYS A 12 -2.063 -5.940 2.507 1.00 0.11 N ATOM 166 CA LYS A 12 -2.510 -4.873 3.395 1.00 0.15 C ATOM 167 C LYS A 12 -3.635 -4.093 2.715 1.00 0.12 C ATOM 168 O LYS A 12 -3.466 -3.612 1.597 1.00 0.17 O ATOM 169 CB LYS A 12 -1.342 -3.936 3.717 1.00 0.24 C ATOM 170 CG LYS A 12 -1.420 -3.284 5.089 1.00 0.75 C ATOM 171 CD LYS A 12 -1.077 -4.274 6.191 1.00 1.23 C ATOM 172 CE LYS A 12 -0.932 -3.589 7.541 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.206 -2.988 8.012 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.250 -5.701 1.939 1.00 0.11 H new ATOM 0 HA LYS A 12 -2.878 -5.304 4.326 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.411 -4.499 3.648 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.299 -3.154 2.959 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.735 -2.438 5.131 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.423 -2.890 5.250 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -1.855 -5.035 6.251 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.148 -4.787 5.942 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.581 -4.313 8.277 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -0.171 -2.812 7.471 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.055 -2.534 8.935 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.529 -2.277 7.325 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -2.927 -3.732 8.106 1.00 2.23 H new ATOM 187 N ARG A 13 -4.776 -3.977 3.375 1.00 0.13 N ATOM 188 CA ARG A 13 -5.945 -3.353 2.761 1.00 0.13 C ATOM 189 C ARG A 13 -6.228 -1.974 3.350 1.00 0.12 C ATOM 190 O ARG A 13 -6.104 -1.761 4.556 1.00 0.16 O ATOM 191 CB ARG A 13 -7.173 -4.250 2.916 1.00 0.18 C ATOM 192 CG ARG A 13 -7.029 -5.597 2.233 1.00 0.84 C ATOM 193 CD ARG A 13 -8.307 -6.409 2.337 1.00 0.77 C ATOM 194 NE ARG A 13 -8.199 -7.693 1.644 1.00 1.57 N ATOM 195 CZ ARG A 13 -9.130 -8.178 0.822 1.00 2.12 C ATOM 196 NH1 ARG A 13 -10.235 -7.481 0.571 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -8.953 -9.360 0.246 1.00 3.21 N ATOM 0 H ARG A 13 -4.921 -4.303 4.330 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.725 -3.224 1.701 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.366 -4.408 3.977 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.043 -3.736 2.507 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -6.774 -5.449 1.184 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.206 -6.150 2.686 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -8.542 -6.583 3.387 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -9.134 -5.838 1.916 1.00 0.77 H new ATOM 0 HE ARG A 13 -7.360 -8.252 1.799 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -10.374 -6.570 1.008 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -10.943 -7.858 -0.059 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -8.106 -9.896 0.432 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -9.664 -9.732 -0.383 1.00 3.21 H new ATOM 211 N PHE A 14 -6.606 -1.045 2.478 1.00 0.11 N ATOM 212 CA PHE A 14 -6.887 0.333 2.859 1.00 0.12 C ATOM 213 C PHE A 14 -8.179 0.803 2.195 1.00 0.14 C ATOM 214 O PHE A 14 -8.746 0.094 1.363 1.00 0.23 O ATOM 215 CB PHE A 14 -5.725 1.230 2.422 1.00 0.15 C ATOM 216 CG PHE A 14 -4.389 0.720 2.864 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.911 1.004 4.131 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.609 -0.035 2.009 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.680 0.543 4.536 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.376 -0.499 2.408 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.925 -0.234 3.688 1.00 0.19 C ATOM 0 H PHE A 14 -6.726 -1.229 1.482 1.00 0.11 H new ATOM 0 HA PHE A 14 -7.003 0.391 3.941 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.732 1.319 1.336 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.876 2.232 2.825 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.510 1.594 4.809 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.971 -0.263 1.017 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.307 0.791 5.519 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.763 -1.068 1.724 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.980 -0.637 4.022 1.00 0.19 H new ATOM 231 N THR A 15 -8.656 1.980 2.581 1.00 0.13 N ATOM 232 CA THR A 15 -9.833 2.572 1.958 1.00 0.16 C ATOM 233 C THR A 15 -9.435 3.776 1.105 1.00 0.14 C ATOM 234 O THR A 15 -10.227 4.293 0.318 1.00 0.28 O ATOM 235 CB THR A 15 -10.855 3.023 3.024 1.00 0.25 C ATOM 236 OG1 THR A 15 -11.084 1.962 3.961 1.00 1.03 O ATOM 237 CG2 THR A 15 -12.179 3.425 2.389 1.00 1.16 C ATOM 0 H THR A 15 -8.245 2.544 3.324 1.00 0.13 H new ATOM 0 HA THR A 15 -10.292 1.811 1.326 1.00 0.16 H new ATOM 0 HB THR A 15 -10.440 3.891 3.537 1.00 0.25 H new ATOM 0 HG1 THR A 15 -11.732 2.255 4.635 1.00 1.03 H new ATOM 0 HG21 THR A 15 -12.876 3.737 3.167 1.00 1.16 H new ATOM 0 HG22 THR A 15 -12.015 4.251 1.697 1.00 1.16 H new ATOM 0 HG23 THR A 15 -12.596 2.575 1.848 1.00 1.16 H new ATOM 245 N ARG A 16 -8.196 4.213 1.259 1.00 0.12 N ATOM 246 CA ARG A 16 -7.719 5.398 0.567 1.00 0.14 C ATOM 247 C ARG A 16 -6.536 5.060 -0.332 1.00 0.12 C ATOM 248 O ARG A 16 -5.593 4.385 0.085 1.00 0.13 O ATOM 249 CB ARG A 16 -7.331 6.470 1.588 1.00 0.24 C ATOM 250 CG ARG A 16 -8.499 6.945 2.440 1.00 0.36 C ATOM 251 CD ARG A 16 -8.064 7.985 3.461 1.00 1.34 C ATOM 252 NE ARG A 16 -7.074 7.457 4.400 1.00 2.17 N ATOM 253 CZ ARG A 16 -6.343 8.220 5.212 1.00 3.16 C ATOM 254 NH1 ARG A 16 -6.486 9.541 5.197 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -5.467 7.663 6.035 1.00 4.11 N ATOM 0 H ARG A 16 -7.502 3.764 1.857 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.520 5.783 -0.065 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.552 6.075 2.240 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.904 7.324 1.062 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.271 7.367 1.797 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.944 6.093 2.955 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -7.646 8.848 2.943 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -8.936 8.336 4.014 1.00 1.34 H new ATOM 0 HE ARG A 16 -6.935 6.447 4.435 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -7.157 9.974 4.563 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -5.925 10.122 5.820 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -5.352 6.650 6.047 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -4.908 8.248 6.656 1.00 4.11 H new ATOM 269 N SER A 17 -6.603 5.541 -1.570 1.00 0.15 N ATOM 270 CA SER A 17 -5.579 5.276 -2.571 1.00 0.18 C ATOM 271 C SER A 17 -4.262 5.933 -2.186 1.00 0.15 C ATOM 272 O SER A 17 -3.186 5.394 -2.441 1.00 0.17 O ATOM 273 CB SER A 17 -6.050 5.787 -3.933 1.00 0.27 C ATOM 274 OG SER A 17 -6.550 7.114 -3.830 1.00 0.75 O ATOM 0 H SER A 17 -7.369 6.125 -1.906 1.00 0.15 H new ATOM 0 HA SER A 17 -5.414 4.200 -2.627 1.00 0.18 H new ATOM 0 HB2 SER A 17 -5.223 5.759 -4.642 1.00 0.27 H new ATOM 0 HB3 SER A 17 -6.827 5.130 -4.324 1.00 0.27 H new ATOM 0 HG SER A 17 -6.844 7.422 -4.713 1.00 0.75 H new ATOM 280 N ASP A 18 -4.360 7.098 -1.563 1.00 0.14 N ATOM 281 CA ASP A 18 -3.185 7.819 -1.086 1.00 0.16 C ATOM 282 C ASP A 18 -2.539 7.066 0.064 1.00 0.11 C ATOM 283 O ASP A 18 -1.319 7.042 0.198 1.00 0.12 O ATOM 284 CB ASP A 18 -3.562 9.234 -0.642 1.00 0.25 C ATOM 285 CG ASP A 18 -2.382 10.001 -0.083 1.00 1.21 C ATOM 286 OD1 ASP A 18 -1.508 10.411 -0.874 1.00 1.91 O ATOM 287 OD2 ASP A 18 -2.326 10.197 1.152 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.245 7.568 -1.374 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.471 7.893 -1.907 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -3.976 9.779 -1.490 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -4.345 9.177 0.114 1.00 0.25 H new ATOM 292 N GLU A 19 -3.375 6.432 0.874 1.00 0.10 N ATOM 293 CA GLU A 19 -2.904 5.640 1.996 1.00 0.10 C ATOM 294 C GLU A 19 -2.186 4.397 1.487 1.00 0.08 C ATOM 295 O GLU A 19 -1.129 4.028 1.996 1.00 0.10 O ATOM 296 CB GLU A 19 -4.075 5.252 2.901 1.00 0.16 C ATOM 297 CG GLU A 19 -3.656 4.520 4.159 1.00 0.63 C ATOM 298 CD GLU A 19 -4.798 4.354 5.135 1.00 0.72 C ATOM 299 OE1 GLU A 19 -4.863 5.124 6.112 1.00 0.94 O ATOM 300 OE2 GLU A 19 -5.643 3.463 4.924 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.390 6.453 0.772 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.202 6.235 2.581 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.621 6.153 3.180 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.765 4.623 2.338 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -3.264 3.539 3.892 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -2.846 5.066 4.641 1.00 0.63 H new ATOM 307 N LEU A 20 -2.768 3.764 0.471 1.00 0.07 N ATOM 308 CA LEU A 20 -2.129 2.637 -0.195 1.00 0.08 C ATOM 309 C LEU A 20 -0.799 3.058 -0.810 1.00 0.08 C ATOM 310 O LEU A 20 0.197 2.355 -0.682 1.00 0.09 O ATOM 311 CB LEU A 20 -3.050 2.064 -1.280 1.00 0.10 C ATOM 312 CG LEU A 20 -2.403 1.017 -2.196 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.974 -0.203 -1.399 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.351 0.614 -3.315 1.00 0.17 C ATOM 0 H LEU A 20 -3.682 4.014 0.092 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.939 1.865 0.551 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.918 1.615 -0.798 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.416 2.886 -1.895 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.517 1.465 -2.645 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.518 -0.933 -2.068 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -1.251 0.094 -0.639 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.845 -0.647 -0.917 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.869 -0.129 -3.950 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.260 0.191 -2.887 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.605 1.491 -3.911 1.00 0.17 H new ATOM 326 N GLN A 21 -0.792 4.206 -1.476 1.00 0.10 N ATOM 327 CA GLN A 21 0.426 4.729 -2.085 1.00 0.12 C ATOM 328 C GLN A 21 1.503 4.947 -1.024 1.00 0.09 C ATOM 329 O GLN A 21 2.638 4.480 -1.164 1.00 0.11 O ATOM 330 CB GLN A 21 0.134 6.042 -2.813 1.00 0.19 C ATOM 331 CG GLN A 21 1.334 6.600 -3.558 1.00 1.06 C ATOM 332 CD GLN A 21 1.737 5.740 -4.738 1.00 1.66 C ATOM 333 OE1 GLN A 21 2.548 4.825 -4.611 1.00 2.34 O ATOM 334 NE2 GLN A 21 1.163 6.025 -5.894 1.00 2.22 N ATOM 0 H GLN A 21 -1.616 4.793 -1.609 1.00 0.10 H new ATOM 0 HA GLN A 21 0.790 3.999 -2.808 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.681 5.883 -3.519 1.00 0.19 H new ATOM 0 HB3 GLN A 21 -0.211 6.781 -2.089 1.00 0.19 H new ATOM 0 HG2 GLN A 21 1.104 7.606 -3.908 1.00 1.06 H new ATOM 0 HG3 GLN A 21 2.176 6.686 -2.871 1.00 1.06 H new ATOM 0 HE21 GLN A 21 0.495 6.793 -5.956 1.00 2.22 H new ATOM 0 HE22 GLN A 21 1.388 5.477 -6.724 1.00 2.22 H new ATOM 343 N ARG A 22 1.126 5.653 0.039 1.00 0.11 N ATOM 344 CA ARG A 22 2.015 5.898 1.165 1.00 0.15 C ATOM 345 C ARG A 22 2.587 4.581 1.671 1.00 0.11 C ATOM 346 O ARG A 22 3.804 4.420 1.793 1.00 0.15 O ATOM 347 CB ARG A 22 1.250 6.607 2.285 1.00 0.25 C ATOM 348 CG ARG A 22 2.097 6.945 3.499 1.00 0.37 C ATOM 349 CD ARG A 22 1.257 7.586 4.592 1.00 0.51 C ATOM 350 NE ARG A 22 0.270 6.658 5.148 1.00 1.09 N ATOM 351 CZ ARG A 22 -0.688 7.013 6.001 1.00 1.51 C ATOM 352 NH1 ARG A 22 -0.820 8.282 6.373 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 -1.520 6.096 6.477 1.00 2.47 N ATOM 0 H ARG A 22 0.200 6.068 0.141 1.00 0.11 H new ATOM 0 HA ARG A 22 2.837 6.536 0.840 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.818 7.526 1.890 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.420 5.975 2.600 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.567 6.039 3.882 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.900 7.623 3.209 1.00 0.37 H new ATOM 0 HD2 ARG A 22 1.910 7.939 5.390 1.00 0.51 H new ATOM 0 HD3 ARG A 22 0.745 8.460 4.189 1.00 0.51 H new ATOM 0 HE ARG A 22 0.320 5.680 4.864 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.185 8.990 6.004 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -1.556 8.548 7.027 1.00 1.42 H new ATOM 0 HH21 ARG A 22 -1.424 5.122 6.189 1.00 2.47 H new ATOM 0 HH22 ARG A 22 -2.255 6.365 7.131 1.00 2.47 H new ATOM 367 N HIS A 23 1.692 3.631 1.917 1.00 0.10 N ATOM 368 CA HIS A 23 2.073 2.304 2.368 1.00 0.10 C ATOM 369 C HIS A 23 3.073 1.662 1.404 1.00 0.11 C ATOM 370 O HIS A 23 4.096 1.138 1.828 1.00 0.17 O ATOM 371 CB HIS A 23 0.825 1.418 2.515 1.00 0.12 C ATOM 372 CG HIS A 23 1.138 -0.044 2.594 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.311 -0.760 3.775 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.377 -0.915 1.588 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.664 -2.016 3.441 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.710 -2.123 2.140 1.00 0.15 N ATOM 0 H HIS A 23 0.686 3.761 1.809 1.00 0.10 H new ATOM 0 HA HIS A 23 2.557 2.399 3.340 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.282 1.714 3.412 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.162 1.595 1.668 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.192 -0.399 4.722 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.316 -0.696 0.532 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.876 -2.811 4.140 1.00 0.19 H new ATOM 384 N LYS A 24 2.775 1.710 0.110 1.00 0.10 N ATOM 385 CA LYS A 24 3.621 1.067 -0.893 1.00 0.14 C ATOM 386 C LYS A 24 5.026 1.647 -0.888 1.00 0.15 C ATOM 387 O LYS A 24 5.988 0.969 -1.260 1.00 0.17 O ATOM 388 CB LYS A 24 3.022 1.187 -2.295 1.00 0.22 C ATOM 389 CG LYS A 24 1.749 0.381 -2.495 1.00 0.28 C ATOM 390 CD LYS A 24 1.366 0.301 -3.962 1.00 1.08 C ATOM 391 CE LYS A 24 1.062 1.671 -4.548 1.00 1.23 C ATOM 392 NZ LYS A 24 0.766 1.592 -6.001 1.00 1.43 N1+ ATOM 0 H LYS A 24 1.957 2.186 -0.270 1.00 0.10 H new ATOM 0 HA LYS A 24 3.675 0.011 -0.627 1.00 0.14 H new ATOM 0 HB2 LYS A 24 2.811 2.237 -2.500 1.00 0.22 H new ATOM 0 HB3 LYS A 24 3.764 0.862 -3.025 1.00 0.22 H new ATOM 0 HG2 LYS A 24 1.888 -0.625 -2.099 1.00 0.28 H new ATOM 0 HG3 LYS A 24 0.936 0.837 -1.930 1.00 0.28 H new ATOM 0 HD2 LYS A 24 2.178 -0.161 -4.524 1.00 1.08 H new ATOM 0 HD3 LYS A 24 0.494 -0.343 -4.074 1.00 1.08 H new ATOM 0 HE2 LYS A 24 0.211 2.110 -4.026 1.00 1.23 H new ATOM 0 HE3 LYS A 24 1.912 2.334 -4.385 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.564 2.544 -6.366 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.587 1.197 -6.502 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 -0.061 0.980 -6.154 1.00 1.43 H new ATOM 406 N ARG A 25 5.155 2.886 -0.434 1.00 0.17 N ATOM 407 CA ARG A 25 6.453 3.529 -0.380 1.00 0.22 C ATOM 408 C ARG A 25 7.312 2.964 0.752 1.00 0.25 C ATOM 409 O ARG A 25 8.421 3.441 0.993 1.00 0.39 O ATOM 410 CB ARG A 25 6.289 5.041 -0.244 1.00 0.33 C ATOM 411 CG ARG A 25 5.651 5.673 -1.467 1.00 0.46 C ATOM 412 CD ARG A 25 5.476 7.170 -1.304 1.00 0.63 C ATOM 413 NE ARG A 25 4.944 7.785 -2.518 1.00 1.40 N ATOM 414 CZ ARG A 25 4.200 8.889 -2.537 1.00 2.00 C ATOM 415 NH1 ARG A 25 3.880 9.504 -1.404 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 3.776 9.375 -3.696 1.00 2.90 N ATOM 0 H ARG A 25 4.380 3.460 -0.101 1.00 0.17 H new ATOM 0 HA ARG A 25 6.974 3.320 -1.315 1.00 0.22 H new ATOM 0 HB2 ARG A 25 5.679 5.259 0.633 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.265 5.494 -0.073 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.268 5.473 -2.343 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.680 5.212 -1.649 1.00 0.46 H new ATOM 0 HD2 ARG A 25 4.804 7.370 -0.470 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.435 7.624 -1.056 1.00 0.63 H new ATOM 0 HE ARG A 25 5.157 7.339 -3.410 1.00 1.40 H new ATOM 0 HH11 ARG A 25 4.205 9.131 -0.512 1.00 1.85 H new ATOM 0 HH12 ARG A 25 3.310 10.349 -1.426 1.00 1.85 H new ATOM 0 HH21 ARG A 25 4.020 8.903 -4.567 1.00 2.90 H new ATOM 0 HH22 ARG A 25 3.206 10.220 -3.716 1.00 2.90 H new ATOM 430 N THR A 26 6.796 1.958 1.452 1.00 0.25 N ATOM 431 CA THR A 26 7.603 1.209 2.401 1.00 0.32 C ATOM 432 C THR A 26 8.254 0.019 1.701 1.00 0.33 C ATOM 433 O THR A 26 9.288 -0.487 2.141 1.00 0.47 O ATOM 434 CB THR A 26 6.787 0.703 3.609 1.00 0.41 C ATOM 435 OG1 THR A 26 5.790 -0.234 3.182 1.00 0.83 O ATOM 436 CG2 THR A 26 6.123 1.861 4.341 1.00 0.59 C ATOM 0 H THR A 26 5.828 1.646 1.379 1.00 0.25 H new ATOM 0 HA THR A 26 8.362 1.893 2.780 1.00 0.32 H new ATOM 0 HB THR A 26 7.475 0.207 4.294 1.00 0.41 H new ATOM 0 HG1 THR A 26 5.052 0.247 2.753 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.554 1.478 5.188 1.00 0.59 H new ATOM 0 HG22 THR A 26 6.887 2.551 4.699 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.452 2.385 3.660 1.00 0.59 H new ATOM 444 N HIS A 27 7.636 -0.428 0.607 1.00 0.28 N ATOM 445 CA HIS A 27 8.198 -1.498 -0.206 1.00 0.30 C ATOM 446 C HIS A 27 9.208 -0.911 -1.179 1.00 0.34 C ATOM 447 O HIS A 27 10.360 -1.339 -1.237 1.00 0.38 O ATOM 448 CB HIS A 27 7.122 -2.242 -1.013 1.00 0.30 C ATOM 449 CG HIS A 27 6.065 -2.934 -0.211 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.293 -4.023 0.626 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.731 -2.702 -0.169 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.103 -4.406 1.133 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.158 -3.629 0.672 1.00 0.24 N ATOM 0 H HIS A 27 6.746 -0.063 0.267 1.00 0.28 H new ATOM 0 HA HIS A 27 8.669 -2.209 0.472 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.637 -1.528 -1.679 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.615 -2.982 -1.643 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.197 -4.454 0.821 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.207 -1.923 -0.704 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.954 -5.229 1.816 1.00 0.34 H new