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= -0.548 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.412 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.55 K(o=-1.5,f=-2.7!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.222 K(o=-1.5,f=-2.7) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.076) USER MOD Single : A 15 THR OG1 : rot -40:sc= 0.625 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 21 GLN : amide:sc= -1.99 K(o=-2,f=-7.5!) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc=-0.00367 (180deg=-0.0911) USER MOD Single : A 26 THR OG1 : rot -67:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -2.918 -3.846 -1.098 1.00 0.10 N ATOM 81 CA CYS A 5 -1.534 -4.024 -1.488 1.00 0.12 C ATOM 82 C CYS A 5 -1.284 -5.479 -1.847 1.00 0.17 C ATOM 83 O CYS A 5 -1.212 -6.346 -0.973 1.00 0.19 O ATOM 84 CB CYS A 5 -0.598 -3.603 -0.365 1.00 0.12 C ATOM 85 SG CYS A 5 1.139 -3.975 -0.690 1.00 0.17 S ATOM 0 HA CYS A 5 -1.336 -3.396 -2.356 1.00 0.12 H new ATOM 0 HB2 CYS A 5 -0.706 -2.531 -0.197 1.00 0.12 H new ATOM 0 HB3 CYS A 5 -0.901 -4.102 0.555 1.00 0.12 H new ATOM 0 HG CYS A 5 1.643 -4.615 0.323 1.00 0.17 H new ATOM 90 N THR A 6 -1.149 -5.739 -3.133 1.00 0.27 N ATOM 91 CA THR A 6 -0.976 -7.092 -3.620 1.00 0.35 C ATOM 92 C THR A 6 0.508 -7.467 -3.662 1.00 0.37 C ATOM 93 O THR A 6 0.962 -8.190 -4.548 1.00 0.47 O ATOM 94 CB THR A 6 -1.615 -7.237 -5.014 1.00 0.47 C ATOM 95 OG1 THR A 6 -2.861 -6.520 -5.039 1.00 0.91 O ATOM 96 CG2 THR A 6 -1.871 -8.701 -5.354 1.00 1.03 C ATOM 0 H THR A 6 -1.156 -5.026 -3.862 1.00 0.27 H new ATOM 0 HA THR A 6 -1.476 -7.776 -2.935 1.00 0.35 H new ATOM 0 HB THR A 6 -0.926 -6.828 -5.753 1.00 0.47 H new ATOM 0 HG1 THR A 6 -3.271 -6.608 -5.925 1.00 0.91 H new ATOM 0 HG21 THR A 6 -2.322 -8.771 -6.344 1.00 1.03 H new ATOM 0 HG22 THR A 6 -0.928 -9.247 -5.346 1.00 1.03 H new ATOM 0 HG23 THR A 6 -2.546 -9.133 -4.616 1.00 1.03 H new ATOM 104 N TRP A 7 1.264 -6.960 -2.697 1.00 0.31 N ATOM 105 CA TRP A 7 2.663 -7.320 -2.566 1.00 0.37 C ATOM 106 C TRP A 7 2.764 -8.727 -1.993 1.00 0.40 C ATOM 107 O TRP A 7 1.870 -9.168 -1.262 1.00 0.54 O ATOM 108 CB TRP A 7 3.390 -6.323 -1.663 1.00 0.39 C ATOM 109 CG TRP A 7 4.883 -6.417 -1.733 1.00 0.49 C ATOM 110 CD1 TRP A 7 5.695 -7.225 -0.992 1.00 0.60 C ATOM 111 CD2 TRP A 7 5.742 -5.660 -2.588 1.00 0.51 C ATOM 112 NE1 TRP A 7 7.007 -7.021 -1.341 1.00 0.66 N ATOM 113 CE2 TRP A 7 7.062 -6.062 -2.318 1.00 0.61 C ATOM 114 CE3 TRP A 7 5.521 -4.680 -3.559 1.00 0.51 C ATOM 115 CZ2 TRP A 7 8.156 -5.517 -2.984 1.00 0.68 C ATOM 116 CZ3 TRP A 7 6.608 -4.140 -4.220 1.00 0.61 C ATOM 117 CH2 TRP A 7 7.911 -4.559 -3.931 1.00 0.67 C ATOM 0 H TRP A 7 0.929 -6.299 -1.996 1.00 0.31 H new ATOM 0 HA TRP A 7 3.136 -7.293 -3.548 1.00 0.37 H new ATOM 0 HB2 TRP A 7 3.086 -5.312 -1.936 1.00 0.39 H new ATOM 0 HB3 TRP A 7 3.074 -6.484 -0.632 1.00 0.39 H new ATOM 0 HD1 TRP A 7 5.355 -7.923 -0.241 1.00 0.60 H new ATOM 0 HE1 TRP A 7 7.810 -7.505 -0.939 1.00 0.66 H new ATOM 0 HE3 TRP A 7 4.519 -4.350 -3.789 1.00 0.51 H new ATOM 0 HZ2 TRP A 7 9.163 -5.839 -2.762 1.00 0.68 H new ATOM 0 HZ3 TRP A 7 6.449 -3.382 -4.972 1.00 0.61 H new ATOM 0 HH2 TRP A 7 8.740 -4.118 -4.465 1.00 0.67 H new ATOM 141 N GLY A 9 2.828 -11.599 0.019 1.00 0.71 N ATOM 142 CA GLY A 9 2.627 -11.895 1.424 1.00 0.81 C ATOM 143 C GLY A 9 2.194 -10.695 2.246 1.00 0.65 C ATOM 144 O GLY A 9 2.229 -10.742 3.476 1.00 0.80 O ATOM 0 HA2 GLY A 9 1.875 -12.678 1.517 1.00 0.81 H new ATOM 0 HA3 GLY A 9 3.554 -12.292 1.838 1.00 0.81 H new ATOM 148 N CYS A 10 1.786 -9.618 1.592 1.00 0.45 N ATOM 149 CA CYS A 10 1.371 -8.429 2.311 1.00 0.31 C ATOM 150 C CYS A 10 -0.147 -8.413 2.489 1.00 0.19 C ATOM 151 O CYS A 10 -0.641 -8.659 3.592 1.00 0.27 O ATOM 152 CB CYS A 10 1.853 -7.175 1.587 1.00 0.28 C ATOM 153 SG CYS A 10 1.780 -5.675 2.589 1.00 0.24 S ATOM 0 H CYS A 10 1.734 -9.545 0.576 1.00 0.45 H new ATOM 0 HA CYS A 10 1.825 -8.443 3.302 1.00 0.31 H new ATOM 0 HB2 CYS A 10 2.880 -7.330 1.258 1.00 0.28 H new ATOM 0 HB3 CYS A 10 1.250 -7.031 0.691 1.00 0.28 H new ATOM 0 HG CYS A 10 2.603 -4.791 2.108 1.00 0.24 H new ATOM 158 N GLY A 11 -0.883 -8.140 1.415 1.00 0.15 N ATOM 159 CA GLY A 11 -2.335 -8.146 1.487 1.00 0.16 C ATOM 160 C GLY A 11 -2.880 -7.121 2.462 1.00 0.15 C ATOM 161 O GLY A 11 -3.879 -7.361 3.141 1.00 0.28 O ATOM 0 H GLY A 11 -0.501 -7.915 0.497 1.00 0.15 H new ATOM 0 HA2 GLY A 11 -2.744 -7.951 0.496 1.00 0.16 H new ATOM 0 HA3 GLY A 11 -2.675 -9.138 1.783 1.00 0.16 H new ATOM 165 N LYS A 12 -2.216 -5.980 2.538 1.00 0.11 N ATOM 166 CA LYS A 12 -2.644 -4.897 3.410 1.00 0.15 C ATOM 167 C LYS A 12 -3.712 -4.070 2.697 1.00 0.12 C ATOM 168 O LYS A 12 -3.461 -3.522 1.625 1.00 0.17 O ATOM 169 CB LYS A 12 -1.441 -4.023 3.775 1.00 0.24 C ATOM 170 CG LYS A 12 -1.616 -3.208 5.044 1.00 0.75 C ATOM 171 CD LYS A 12 -1.629 -4.091 6.282 1.00 1.23 C ATOM 172 CE LYS A 12 -1.466 -3.270 7.551 1.00 1.80 C ATOM 173 NZ LYS A 12 -2.508 -2.217 7.681 1.00 2.23 N1+ ATOM 0 H LYS A 12 -1.372 -5.778 2.002 1.00 0.11 H new ATOM 0 HA LYS A 12 -3.066 -5.305 4.328 1.00 0.15 H new ATOM 0 HB2 LYS A 12 -0.565 -4.662 3.886 1.00 0.24 H new ATOM 0 HB3 LYS A 12 -1.237 -3.344 2.947 1.00 0.24 H new ATOM 0 HG2 LYS A 12 -0.808 -2.481 5.124 1.00 0.75 H new ATOM 0 HG3 LYS A 12 -2.547 -2.644 4.989 1.00 0.75 H new ATOM 0 HD2 LYS A 12 -2.566 -4.647 6.324 1.00 1.23 H new ATOM 0 HD3 LYS A 12 -0.826 -4.825 6.216 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -1.511 -3.931 8.417 1.00 1.80 H new ATOM 0 HE3 LYS A 12 -0.480 -2.805 7.556 1.00 1.80 H new ATOM 0 HZ1 LYS A 12 -2.428 -1.763 8.613 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -2.375 -1.504 6.936 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -3.450 -2.647 7.585 1.00 2.23 H new ATOM 187 N ARG A 13 -4.903 -4.001 3.273 1.00 0.13 N ATOM 188 CA ARG A 13 -6.020 -3.319 2.624 1.00 0.13 C ATOM 189 C ARG A 13 -6.231 -1.922 3.187 1.00 0.12 C ATOM 190 O ARG A 13 -6.094 -1.694 4.391 1.00 0.16 O ATOM 191 CB ARG A 13 -7.306 -4.131 2.763 1.00 0.18 C ATOM 192 CG ARG A 13 -7.252 -5.479 2.067 1.00 0.84 C ATOM 193 CD ARG A 13 -8.576 -6.214 2.173 1.00 0.77 C ATOM 194 NE ARG A 13 -8.908 -6.564 3.554 1.00 1.57 N ATOM 195 CZ ARG A 13 -10.105 -7.008 3.937 1.00 2.12 C ATOM 196 NH1 ARG A 13 -11.089 -7.122 3.052 1.00 1.97 N1+ ATOM 197 NH2 ARG A 13 -10.322 -7.334 5.206 1.00 3.21 N ATOM 0 H ARG A 13 -5.123 -4.405 4.183 1.00 0.13 H new ATOM 0 HA ARG A 13 -5.768 -3.226 1.568 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -7.515 -4.286 3.821 1.00 0.18 H new ATOM 0 HB3 ARG A 13 -8.136 -3.554 2.355 1.00 0.18 H new ATOM 0 HG2 ARG A 13 -6.997 -5.337 1.017 1.00 0.84 H new ATOM 0 HG3 ARG A 13 -6.461 -6.086 2.508 1.00 0.84 H new ATOM 0 HD2 ARG A 13 -9.369 -5.592 1.758 1.00 0.77 H new ATOM 0 HD3 ARG A 13 -8.534 -7.121 1.571 1.00 0.77 H new ATOM 0 HE ARG A 13 -8.183 -6.463 4.264 1.00 1.57 H new ATOM 0 HH11 ARG A 13 -10.930 -6.870 2.077 1.00 1.97 H new ATOM 0 HH12 ARG A 13 -12.004 -7.462 3.348 1.00 1.97 H new ATOM 0 HH21 ARG A 13 -9.571 -7.245 5.891 1.00 3.21 H new ATOM 0 HH22 ARG A 13 -11.239 -7.673 5.496 1.00 3.21 H new ATOM 211 N PHE A 14 -6.557 -0.993 2.303 1.00 0.11 N ATOM 212 CA PHE A 14 -6.800 0.388 2.680 1.00 0.12 C ATOM 213 C PHE A 14 -8.081 0.890 2.033 1.00 0.14 C ATOM 214 O PHE A 14 -8.508 0.372 1.001 1.00 0.23 O ATOM 215 CB PHE A 14 -5.625 1.262 2.243 1.00 0.15 C ATOM 216 CG PHE A 14 -4.304 0.734 2.701 1.00 0.14 C ATOM 217 CD1 PHE A 14 -3.842 1.006 3.972 1.00 0.22 C ATOM 218 CD2 PHE A 14 -3.531 -0.047 1.860 1.00 0.13 C ATOM 219 CE1 PHE A 14 -2.631 0.514 4.400 1.00 0.25 C ATOM 220 CE2 PHE A 14 -2.317 -0.542 2.282 1.00 0.13 C ATOM 221 CZ PHE A 14 -1.868 -0.260 3.554 1.00 0.19 C ATOM 0 H PHE A 14 -6.660 -1.176 1.305 1.00 0.11 H new ATOM 0 HA PHE A 14 -6.905 0.443 3.764 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -5.622 1.340 1.156 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -5.763 2.270 2.635 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.438 1.612 4.638 1.00 0.22 H new ATOM 0 HD2 PHE A 14 -3.883 -0.270 0.864 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.279 0.734 5.397 1.00 0.25 H new ATOM 0 HE2 PHE A 14 -1.719 -1.149 1.618 1.00 0.13 H new ATOM 0 HZ PHE A 14 -0.916 -0.646 3.888 1.00 0.19 H new ATOM 231 N THR A 15 -8.694 1.893 2.640 1.00 0.13 N ATOM 232 CA THR A 15 -9.899 2.484 2.085 1.00 0.16 C ATOM 233 C THR A 15 -9.590 3.857 1.482 1.00 0.14 C ATOM 234 O THR A 15 -10.496 4.620 1.142 1.00 0.28 O ATOM 235 CB THR A 15 -11.009 2.599 3.156 1.00 0.25 C ATOM 236 OG1 THR A 15 -12.245 3.024 2.560 1.00 1.03 O ATOM 237 CG2 THR A 15 -10.612 3.569 4.257 1.00 1.16 C ATOM 0 H THR A 15 -8.378 2.313 3.514 1.00 0.13 H new ATOM 0 HA THR A 15 -10.264 1.829 1.294 1.00 0.16 H new ATOM 0 HB THR A 15 -11.145 1.611 3.596 1.00 0.25 H new ATOM 0 HG1 THR A 15 -12.063 3.708 1.882 1.00 1.03 H new ATOM 0 HG21 THR A 15 -11.412 3.629 4.995 1.00 1.16 H new ATOM 0 HG22 THR A 15 -9.699 3.219 4.739 1.00 1.16 H new ATOM 0 HG23 THR A 15 -10.440 4.556 3.828 1.00 1.16 H new ATOM 245 N ARG A 16 -8.300 4.159 1.350 1.00 0.12 N ATOM 246 CA ARG A 16 -7.857 5.410 0.747 1.00 0.14 C ATOM 247 C ARG A 16 -6.725 5.136 -0.240 1.00 0.12 C ATOM 248 O ARG A 16 -5.788 4.391 0.061 1.00 0.13 O ATOM 249 CB ARG A 16 -7.383 6.399 1.819 1.00 0.24 C ATOM 250 CG ARG A 16 -8.460 6.802 2.814 1.00 0.36 C ATOM 251 CD ARG A 16 -8.033 7.998 3.654 1.00 1.34 C ATOM 252 NE ARG A 16 -6.795 7.753 4.396 1.00 2.17 N ATOM 253 CZ ARG A 16 -6.055 8.720 4.940 1.00 3.16 C ATOM 254 NH1 ARG A 16 -6.431 9.989 4.830 1.00 3.58 N1+ ATOM 255 NH2 ARG A 16 -4.947 8.421 5.607 1.00 4.11 N ATOM 0 H ARG A 16 -7.541 3.549 1.655 1.00 0.12 H new ATOM 0 HA ARG A 16 -8.701 5.854 0.220 1.00 0.14 H new ATOM 0 HB2 ARG A 16 -6.549 5.956 2.363 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -7.003 7.295 1.328 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -9.378 7.043 2.278 1.00 0.36 H new ATOM 0 HG3 ARG A 16 -8.684 5.960 3.468 1.00 0.36 H new ATOM 0 HD2 ARG A 16 -7.898 8.863 3.005 1.00 1.34 H new ATOM 0 HD3 ARG A 16 -8.829 8.247 4.356 1.00 1.34 H new ATOM 0 HE ARG A 16 -6.481 6.789 4.503 1.00 2.17 H new ATOM 0 HH11 ARG A 16 -7.287 10.226 4.329 1.00 3.58 H new ATOM 0 HH12 ARG A 16 -5.864 10.727 5.247 1.00 3.58 H new ATOM 0 HH21 ARG A 16 -4.658 7.448 5.705 1.00 4.11 H new ATOM 0 HH22 ARG A 16 -4.385 9.164 6.021 1.00 4.11 H new ATOM 269 N SER A 17 -6.824 5.748 -1.416 1.00 0.15 N ATOM 270 CA SER A 17 -5.870 5.532 -2.496 1.00 0.18 C ATOM 271 C SER A 17 -4.482 6.032 -2.113 1.00 0.15 C ATOM 272 O SER A 17 -3.474 5.373 -2.381 1.00 0.17 O ATOM 273 CB SER A 17 -6.347 6.263 -3.751 1.00 0.27 C ATOM 274 OG SER A 17 -7.750 6.136 -3.911 1.00 0.75 O ATOM 0 H SER A 17 -7.568 6.407 -1.646 1.00 0.15 H new ATOM 0 HA SER A 17 -5.807 4.461 -2.688 1.00 0.18 H new ATOM 0 HB2 SER A 17 -6.079 7.317 -3.686 1.00 0.27 H new ATOM 0 HB3 SER A 17 -5.839 5.859 -4.627 1.00 0.27 H new ATOM 0 HG SER A 17 -8.032 6.613 -4.719 1.00 0.75 H new ATOM 280 N ASP A 18 -4.441 7.195 -1.477 1.00 0.14 N ATOM 281 CA ASP A 18 -3.183 7.802 -1.061 1.00 0.16 C ATOM 282 C ASP A 18 -2.560 7.010 0.079 1.00 0.11 C ATOM 283 O ASP A 18 -1.340 6.972 0.230 1.00 0.12 O ATOM 284 CB ASP A 18 -3.400 9.255 -0.632 1.00 0.25 C ATOM 285 CG ASP A 18 -4.337 9.382 0.553 1.00 1.21 C ATOM 286 OD1 ASP A 18 -5.563 9.252 0.363 1.00 1.91 O ATOM 287 OD2 ASP A 18 -3.848 9.612 1.679 1.00 1.79 O1- ATOM 0 H ASP A 18 -5.269 7.740 -1.237 1.00 0.14 H new ATOM 0 HA ASP A 18 -2.502 7.788 -1.912 1.00 0.16 H new ATOM 0 HB2 ASP A 18 -2.439 9.702 -0.379 1.00 0.25 H new ATOM 0 HB3 ASP A 18 -3.804 9.821 -1.472 1.00 0.25 H new ATOM 292 N GLU A 19 -3.408 6.366 0.868 1.00 0.10 N ATOM 293 CA GLU A 19 -2.950 5.541 1.974 1.00 0.10 C ATOM 294 C GLU A 19 -2.170 4.345 1.439 1.00 0.08 C ATOM 295 O GLU A 19 -1.108 3.998 1.958 1.00 0.10 O ATOM 296 CB GLU A 19 -4.141 5.066 2.807 1.00 0.16 C ATOM 297 CG GLU A 19 -3.752 4.439 4.133 1.00 0.63 C ATOM 298 CD GLU A 19 -3.153 5.440 5.097 1.00 0.72 C ATOM 299 OE1 GLU A 19 -3.900 6.005 5.919 1.00 0.94 O ATOM 300 OE2 GLU A 19 -1.926 5.661 5.042 1.00 1.38 O1- ATOM 0 H GLU A 19 -4.422 6.400 0.761 1.00 0.10 H new ATOM 0 HA GLU A 19 -2.295 6.134 2.612 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.801 5.913 2.996 1.00 0.16 H new ATOM 0 HB3 GLU A 19 -4.712 4.341 2.227 1.00 0.16 H new ATOM 0 HG2 GLU A 19 -4.632 3.984 4.588 1.00 0.63 H new ATOM 0 HG3 GLU A 19 -3.035 3.638 3.955 1.00 0.63 H new ATOM 307 N LEU A 20 -2.700 3.730 0.386 1.00 0.07 N ATOM 308 CA LEU A 20 -2.028 2.620 -0.278 1.00 0.08 C ATOM 309 C LEU A 20 -0.714 3.075 -0.910 1.00 0.08 C ATOM 310 O LEU A 20 0.305 2.397 -0.792 1.00 0.09 O ATOM 311 CB LEU A 20 -2.944 2.004 -1.341 1.00 0.10 C ATOM 312 CG LEU A 20 -2.287 0.961 -2.253 1.00 0.10 C ATOM 313 CD1 LEU A 20 -1.729 -0.196 -1.442 1.00 0.13 C ATOM 314 CD2 LEU A 20 -3.281 0.449 -3.283 1.00 0.17 C ATOM 0 H LEU A 20 -3.597 3.984 -0.027 1.00 0.07 H new ATOM 0 HA LEU A 20 -1.800 1.863 0.472 1.00 0.08 H new ATOM 0 HB2 LEU A 20 -3.793 1.539 -0.839 1.00 0.10 H new ATOM 0 HB3 LEU A 20 -3.341 2.806 -1.963 1.00 0.10 H new ATOM 0 HG LEU A 20 -1.461 1.444 -2.774 1.00 0.10 H new ATOM 0 HD11 LEU A 20 -1.269 -0.922 -2.112 1.00 0.13 H new ATOM 0 HD12 LEU A 20 -0.981 0.177 -0.742 1.00 0.13 H new ATOM 0 HD13 LEU A 20 -2.536 -0.675 -0.888 1.00 0.13 H new ATOM 0 HD21 LEU A 20 -2.796 -0.290 -3.921 1.00 0.17 H new ATOM 0 HD22 LEU A 20 -4.128 -0.011 -2.774 1.00 0.17 H new ATOM 0 HD23 LEU A 20 -3.633 1.280 -3.894 1.00 0.17 H new ATOM 326 N GLN A 21 -0.740 4.225 -1.575 1.00 0.10 N ATOM 327 CA GLN A 21 0.468 4.765 -2.201 1.00 0.12 C ATOM 328 C GLN A 21 1.542 5.043 -1.149 1.00 0.09 C ATOM 329 O GLN A 21 2.714 4.694 -1.327 1.00 0.11 O ATOM 330 CB GLN A 21 0.142 6.039 -2.986 1.00 0.19 C ATOM 331 CG GLN A 21 -0.743 5.798 -4.202 1.00 1.06 C ATOM 332 CD GLN A 21 -0.031 5.070 -5.330 1.00 1.66 C ATOM 333 OE1 GLN A 21 0.901 4.294 -5.107 1.00 2.34 O ATOM 334 NE2 GLN A 21 -0.475 5.306 -6.553 1.00 2.22 N ATOM 0 H GLN A 21 -1.575 4.799 -1.696 1.00 0.10 H new ATOM 0 HA GLN A 21 0.855 4.021 -2.897 1.00 0.12 H new ATOM 0 HB2 GLN A 21 -0.353 6.748 -2.322 1.00 0.19 H new ATOM 0 HB3 GLN A 21 1.073 6.503 -3.311 1.00 0.19 H new ATOM 0 HG2 GLN A 21 -1.615 5.219 -3.899 1.00 1.06 H new ATOM 0 HG3 GLN A 21 -1.109 6.756 -4.571 1.00 1.06 H new ATOM 0 HE21 GLN A 21 -1.249 5.955 -6.698 1.00 2.22 H new ATOM 0 HE22 GLN A 21 -0.044 4.839 -7.351 1.00 2.22 H new ATOM 343 N ARG A 22 1.126 5.656 -0.049 1.00 0.11 N ATOM 344 CA ARG A 22 2.011 5.904 1.079 1.00 0.15 C ATOM 345 C ARG A 22 2.567 4.590 1.615 1.00 0.11 C ATOM 346 O ARG A 22 3.765 4.467 1.877 1.00 0.15 O ATOM 347 CB ARG A 22 1.254 6.648 2.178 1.00 0.25 C ATOM 348 CG ARG A 22 2.077 6.910 3.427 1.00 0.37 C ATOM 349 CD ARG A 22 1.236 7.570 4.506 1.00 0.51 C ATOM 350 NE ARG A 22 1.990 7.794 5.735 1.00 1.09 N ATOM 351 CZ ARG A 22 1.525 8.474 6.780 1.00 1.51 C ATOM 352 NH1 ARG A 22 0.303 8.994 6.750 1.00 1.42 N1+ ATOM 353 NH2 ARG A 22 2.287 8.631 7.853 1.00 2.47 N ATOM 0 H ARG A 22 0.173 5.993 0.086 1.00 0.11 H new ATOM 0 HA ARG A 22 2.846 6.520 0.745 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.902 7.600 1.781 1.00 0.25 H new ATOM 0 HB3 ARG A 22 0.371 6.070 2.452 1.00 0.25 H new ATOM 0 HG2 ARG A 22 2.484 5.971 3.802 1.00 0.37 H new ATOM 0 HG3 ARG A 22 2.925 7.549 3.180 1.00 0.37 H new ATOM 0 HD2 ARG A 22 0.857 8.523 4.136 1.00 0.51 H new ATOM 0 HD3 ARG A 22 0.370 6.944 4.722 1.00 0.51 H new ATOM 0 HE ARG A 22 2.931 7.406 5.797 1.00 1.09 H new ATOM 0 HH11 ARG A 22 -0.283 8.873 5.924 1.00 1.42 H new ATOM 0 HH12 ARG A 22 -0.050 9.515 7.553 1.00 1.42 H new ATOM 0 HH21 ARG A 22 3.225 8.231 7.875 1.00 2.47 H new ATOM 0 HH22 ARG A 22 1.935 9.151 8.657 1.00 2.47 H new ATOM 367 N HIS A 23 1.689 3.602 1.751 1.00 0.10 N ATOM 368 CA HIS A 23 2.079 2.285 2.230 1.00 0.10 C ATOM 369 C HIS A 23 3.128 1.660 1.316 1.00 0.11 C ATOM 370 O HIS A 23 4.096 1.074 1.793 1.00 0.17 O ATOM 371 CB HIS A 23 0.853 1.370 2.339 1.00 0.12 C ATOM 372 CG HIS A 23 1.198 -0.075 2.516 1.00 0.12 C ATOM 373 ND1 HIS A 23 1.338 -0.717 3.745 1.00 0.17 N ATOM 374 CD2 HIS A 23 1.469 -1.007 1.573 1.00 0.12 C ATOM 375 CE1 HIS A 23 1.697 -1.991 3.500 1.00 0.19 C ATOM 376 NE2 HIS A 23 1.783 -2.179 2.210 1.00 0.15 N ATOM 0 H HIS A 23 0.696 3.692 1.534 1.00 0.10 H new ATOM 0 HA HIS A 23 2.518 2.402 3.221 1.00 0.10 H new ATOM 0 HB2 HIS A 23 0.241 1.695 3.181 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.245 1.482 1.441 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.194 -0.298 4.664 1.00 0.17 H new ATOM 0 HD2 HIS A 23 1.442 -0.854 0.504 1.00 0.12 H new ATOM 0 HE1 HIS A 23 1.885 -2.742 4.253 1.00 0.19 H new ATOM 384 N LYS A 24 2.938 1.790 0.005 1.00 0.10 N ATOM 385 CA LYS A 24 3.873 1.221 -0.969 1.00 0.14 C ATOM 386 C LYS A 24 5.301 1.677 -0.702 1.00 0.15 C ATOM 387 O LYS A 24 6.257 0.959 -1.001 1.00 0.17 O ATOM 388 CB LYS A 24 3.493 1.609 -2.399 1.00 0.22 C ATOM 389 CG LYS A 24 2.242 0.930 -2.931 1.00 0.28 C ATOM 390 CD LYS A 24 1.988 1.330 -4.375 1.00 1.08 C ATOM 391 CE LYS A 24 0.724 0.691 -4.928 1.00 1.23 C ATOM 392 NZ LYS A 24 0.824 -0.791 -4.980 1.00 1.43 N1+ ATOM 0 H LYS A 24 2.147 2.283 -0.409 1.00 0.10 H new ATOM 0 HA LYS A 24 3.814 0.138 -0.860 1.00 0.14 H new ATOM 0 HB2 LYS A 24 3.350 2.689 -2.442 1.00 0.22 H new ATOM 0 HB3 LYS A 24 4.327 1.372 -3.059 1.00 0.22 H new ATOM 0 HG2 LYS A 24 2.352 -0.152 -2.862 1.00 0.28 H new ATOM 0 HG3 LYS A 24 1.384 1.203 -2.316 1.00 0.28 H new ATOM 0 HD2 LYS A 24 1.905 2.415 -4.442 1.00 1.08 H new ATOM 0 HD3 LYS A 24 2.841 1.037 -4.988 1.00 1.08 H new ATOM 0 HE2 LYS A 24 -0.126 0.975 -4.308 1.00 1.23 H new ATOM 0 HE3 LYS A 24 0.532 1.076 -5.929 1.00 1.23 H new ATOM 0 HZ1 LYS A 24 0.019 -1.175 -5.515 1.00 1.43 H new ATOM 0 HZ2 LYS A 24 1.712 -1.063 -5.448 1.00 1.43 H new ATOM 0 HZ3 LYS A 24 0.811 -1.174 -4.013 1.00 1.43 H new ATOM 406 N ARG A 25 5.441 2.867 -0.126 1.00 0.17 N ATOM 407 CA ARG A 25 6.752 3.444 0.138 1.00 0.22 C ATOM 408 C ARG A 25 7.513 2.671 1.214 1.00 0.25 C ATOM 409 O ARG A 25 8.703 2.902 1.425 1.00 0.39 O ATOM 410 CB ARG A 25 6.609 4.916 0.520 1.00 0.33 C ATOM 411 CG ARG A 25 5.966 5.747 -0.577 1.00 0.46 C ATOM 412 CD ARG A 25 5.956 7.227 -0.240 1.00 0.63 C ATOM 413 NE ARG A 25 5.334 8.012 -1.306 1.00 1.40 N ATOM 414 CZ ARG A 25 5.505 9.321 -1.475 1.00 2.00 C ATOM 415 NH1 ARG A 25 6.292 10.008 -0.657 1.00 1.85 N1+ ATOM 416 NH2 ARG A 25 4.891 9.947 -2.472 1.00 2.90 N ATOM 0 H ARG A 25 4.658 3.452 0.167 1.00 0.17 H new ATOM 0 HA ARG A 25 7.339 3.371 -0.778 1.00 0.22 H new ATOM 0 HB2 ARG A 25 6.011 4.995 1.428 1.00 0.33 H new ATOM 0 HB3 ARG A 25 7.593 5.325 0.750 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.505 5.592 -1.512 1.00 0.46 H new ATOM 0 HG3 ARG A 25 4.944 5.405 -0.738 1.00 0.46 H new ATOM 0 HD2 ARG A 25 5.416 7.386 0.693 1.00 0.63 H new ATOM 0 HD3 ARG A 25 6.977 7.572 -0.080 1.00 0.63 H new ATOM 0 HE ARG A 25 4.728 7.523 -1.965 1.00 1.40 H new ATOM 0 HH11 ARG A 25 6.771 9.533 0.108 1.00 1.85 H new ATOM 0 HH12 ARG A 25 6.418 11.011 -0.793 1.00 1.85 H new ATOM 0 HH21 ARG A 25 4.288 9.425 -3.108 1.00 2.90 H new ATOM 0 HH22 ARG A 25 5.022 10.950 -2.602 1.00 2.90 H new ATOM 430 N THR A 26 6.839 1.742 1.878 1.00 0.25 N ATOM 431 CA THR A 26 7.507 0.881 2.842 1.00 0.32 C ATOM 432 C THR A 26 8.198 -0.279 2.126 1.00 0.33 C ATOM 433 O THR A 26 9.170 -0.846 2.627 1.00 0.47 O ATOM 434 CB THR A 26 6.534 0.326 3.903 1.00 0.41 C ATOM 435 OG1 THR A 26 5.525 -0.481 3.282 1.00 0.83 O ATOM 436 CG2 THR A 26 5.877 1.454 4.684 1.00 0.59 C ATOM 0 H THR A 26 5.840 1.567 1.768 1.00 0.25 H new ATOM 0 HA THR A 26 8.248 1.493 3.357 1.00 0.32 H new ATOM 0 HB THR A 26 7.110 -0.288 4.596 1.00 0.41 H new ATOM 0 HG1 THR A 26 4.953 0.084 2.722 1.00 0.83 H new ATOM 0 HG21 THR A 26 5.196 1.035 5.425 1.00 0.59 H new ATOM 0 HG22 THR A 26 6.644 2.043 5.188 1.00 0.59 H new ATOM 0 HG23 THR A 26 5.320 2.094 4.000 1.00 0.59 H new ATOM 444 N HIS A 27 7.688 -0.629 0.947 1.00 0.28 N ATOM 445 CA HIS A 27 8.303 -1.668 0.132 1.00 0.30 C ATOM 446 C HIS A 27 9.355 -1.047 -0.778 1.00 0.34 C ATOM 447 O HIS A 27 10.492 -1.516 -0.847 1.00 0.38 O ATOM 448 CB HIS A 27 7.266 -2.408 -0.725 1.00 0.30 C ATOM 449 CG HIS A 27 6.182 -3.107 0.040 1.00 0.27 C ATOM 450 ND1 HIS A 27 6.369 -4.249 0.818 1.00 0.36 N ATOM 451 CD2 HIS A 27 4.855 -2.832 0.093 1.00 0.21 C ATOM 452 CE1 HIS A 27 5.165 -4.620 1.300 1.00 0.34 C ATOM 453 NE2 HIS A 27 4.250 -3.788 0.880 1.00 0.24 N ATOM 0 H HIS A 27 6.853 -0.209 0.538 1.00 0.28 H new ATOM 0 HA HIS A 27 8.763 -2.391 0.806 1.00 0.30 H new ATOM 0 HB2 HIS A 27 6.804 -1.692 -1.405 1.00 0.30 H new ATOM 0 HB3 HIS A 27 7.785 -3.143 -1.340 1.00 0.30 H new ATOM 0 HD1 HIS A 27 7.257 -4.720 0.992 1.00 0.36 H new ATOM 0 HD2 HIS A 27 4.359 -2.007 -0.396 1.00 0.21 H new ATOM 0 HE1 HIS A 27 4.985 -5.474 1.936 1.00 0.34 H new