USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 219 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 10 CYS SG : rot 140:sc= -2.27! USER MOD Set 1.2: A 15 CYS SG : rot -135:sc= -1.91! USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.105 K(o=-6.3,f=-8.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.2 K(o=-6.3,f=-6.9) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.109 X(o=0.11,f=-0.0026) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.053 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.213 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0962 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.451 F(o=-1.4!,f=-0.45) USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.0899 (180deg=-0.592) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.415 -4.374 -0.786 1.00 0.00 N ATOM 62 CA LYS A 6 5.033 -4.824 -0.822 1.00 0.00 C ATOM 63 C LYS A 6 4.393 -4.485 -2.158 1.00 0.00 C ATOM 64 O LYS A 6 4.640 -3.425 -2.734 1.00 0.00 O ATOM 65 CB LYS A 6 4.218 -4.221 0.325 1.00 0.00 C ATOM 66 CG LYS A 6 4.932 -4.254 1.668 1.00 0.00 C ATOM 67 CD LYS A 6 5.230 -5.677 2.116 1.00 0.00 C ATOM 68 CE LYS A 6 4.437 -6.048 3.358 1.00 0.00 C ATOM 69 NZ LYS A 6 5.164 -7.024 4.211 1.00 0.00 N ATOM 0 HA LYS A 6 5.036 -5.907 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.972 -3.188 0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.275 -4.761 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.864 -3.693 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.317 -3.758 2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.991 -6.371 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.296 -5.780 2.320 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.226 -5.148 3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.476 -6.470 3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.589 -7.250 5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.343 -7.893 3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.070 -6.613 4.515 1.00 0.00 H new ATOM 83 N PRO A 7 3.551 -5.391 -2.661 1.00 0.00 N ATOM 84 CA PRO A 7 2.857 -5.221 -3.932 1.00 0.00 C ATOM 85 C PRO A 7 1.741 -4.196 -3.833 1.00 0.00 C ATOM 86 O PRO A 7 1.467 -3.460 -4.780 1.00 0.00 O ATOM 87 CB PRO A 7 2.266 -6.607 -4.228 1.00 0.00 C ATOM 88 CG PRO A 7 2.771 -7.519 -3.159 1.00 0.00 C ATOM 89 CD PRO A 7 3.196 -6.652 -2.010 1.00 0.00 C ATOM 0 HA PRO A 7 3.530 -4.861 -4.710 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.177 -6.573 -4.226 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.572 -6.957 -5.214 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.994 -8.218 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.608 -8.115 -3.523 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.392 -6.520 -1.286 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.042 -7.081 -1.473 1.00 0.00 H new ATOM 97 N PHE A 8 1.109 -4.137 -2.669 1.00 0.00 N ATOM 98 CA PHE A 8 0.017 -3.205 -2.443 1.00 0.00 C ATOM 99 C PHE A 8 0.565 -1.923 -1.841 1.00 0.00 C ATOM 100 O PHE A 8 0.074 -1.436 -0.824 1.00 0.00 O ATOM 101 CB PHE A 8 -1.042 -3.805 -1.507 1.00 0.00 C ATOM 102 CG PHE A 8 -1.705 -5.072 -1.994 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.228 -5.774 -3.092 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.806 -5.570 -1.322 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.838 -6.942 -3.507 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.423 -6.735 -1.732 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.938 -7.425 -2.825 1.00 0.00 C ATOM 0 H PHE A 8 1.335 -4.725 -1.867 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.459 -2.993 -3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.575 -4.009 -0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.815 -3.056 -1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.368 -5.402 -3.629 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.189 -5.039 -0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.455 -7.477 -4.364 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.285 -7.107 -1.198 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.417 -8.339 -3.146 1.00 0.00 H new ATOM 117 N GLN A 9 1.639 -1.427 -2.427 1.00 0.00 N ATOM 118 CA GLN A 9 2.285 -0.227 -1.931 1.00 0.00 C ATOM 119 C GLN A 9 1.391 0.983 -2.160 1.00 0.00 C ATOM 120 O GLN A 9 0.791 1.130 -3.227 1.00 0.00 O ATOM 121 CB GLN A 9 3.634 -0.023 -2.621 1.00 0.00 C ATOM 122 CG GLN A 9 4.711 0.531 -1.703 1.00 0.00 C ATOM 123 CD GLN A 9 5.372 1.769 -2.269 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.414 1.687 -2.917 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.780 2.923 -2.021 1.00 0.00 N ATOM 0 H GLN A 9 2.083 -1.838 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 9 2.456 -0.342 -0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.971 -0.976 -3.029 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.502 0.656 -3.464 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.272 0.768 -0.734 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.467 -0.235 -1.531 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.916 2.947 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.186 3.790 -2.371 1.00 0.00 H new ATOM 134 N CYS A 10 1.323 1.852 -1.171 1.00 0.00 N ATOM 135 CA CYS A 10 0.547 3.074 -1.291 1.00 0.00 C ATOM 136 C CYS A 10 1.338 4.108 -2.084 1.00 0.00 C ATOM 137 O CYS A 10 2.465 4.452 -1.731 1.00 0.00 O ATOM 138 CB CYS A 10 0.171 3.624 0.090 1.00 0.00 C ATOM 139 SG CYS A 10 -0.692 5.226 0.026 1.00 0.00 S ATOM 0 H CYS A 10 1.795 1.736 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.378 2.850 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.463 2.899 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.076 3.732 0.688 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.651 5.237 0.903 1.00 0.00 H new ATOM 144 N THR A 11 0.767 4.547 -3.192 1.00 0.00 N ATOM 145 CA THR A 11 1.437 5.469 -4.095 1.00 0.00 C ATOM 146 C THR A 11 1.264 6.915 -3.644 1.00 0.00 C ATOM 147 O THR A 11 1.187 7.831 -4.462 1.00 0.00 O ATOM 148 CB THR A 11 0.895 5.305 -5.525 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.014 4.195 -5.564 1.00 0.00 O ATOM 150 CG2 THR A 11 2.029 5.074 -6.515 1.00 0.00 C ATOM 0 H THR A 11 -0.170 4.276 -3.491 1.00 0.00 H new ATOM 0 HA THR A 11 2.500 5.231 -4.080 1.00 0.00 H new ATOM 0 HB THR A 11 0.376 6.221 -5.808 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.362 4.089 -6.474 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.619 4.961 -7.518 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.709 5.926 -6.495 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.572 4.169 -6.241 1.00 0.00 H new ATOM 158 N TRP A 12 1.225 7.125 -2.341 1.00 0.00 N ATOM 159 CA TRP A 12 1.129 8.471 -1.811 1.00 0.00 C ATOM 160 C TRP A 12 2.525 9.028 -1.552 1.00 0.00 C ATOM 161 O TRP A 12 3.414 8.297 -1.122 1.00 0.00 O ATOM 162 CB TRP A 12 0.293 8.493 -0.534 1.00 0.00 C ATOM 163 CG TRP A 12 -0.654 9.647 -0.485 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.539 10.776 0.273 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.866 9.782 -1.230 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.596 11.614 0.026 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.428 11.026 -0.892 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.528 8.973 -2.157 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.622 11.478 -1.448 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.713 9.417 -2.704 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.250 10.662 -2.350 1.00 0.00 C ATOM 0 H TRP A 12 1.258 6.388 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 12 0.631 9.102 -2.547 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.270 7.563 -0.457 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.957 8.536 0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.265 10.979 0.965 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.740 12.528 0.456 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.118 8.015 -2.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -4.037 12.437 -1.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.236 8.796 -3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.178 10.984 -2.798 1.00 0.00 H new ATOM 182 N PRO A 13 2.775 10.279 -1.960 1.00 0.00 N ATOM 183 CA PRO A 13 4.109 10.893 -1.871 1.00 0.00 C ATOM 184 C PRO A 13 4.563 11.115 -0.428 1.00 0.00 C ATOM 185 O PRO A 13 5.612 10.616 -0.014 1.00 0.00 O ATOM 186 CB PRO A 13 3.942 12.236 -2.591 1.00 0.00 C ATOM 187 CG PRO A 13 2.719 12.078 -3.430 1.00 0.00 C ATOM 188 CD PRO A 13 1.822 11.143 -2.676 1.00 0.00 C ATOM 0 HA PRO A 13 4.873 10.251 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.829 13.054 -1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.814 12.466 -3.204 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.232 13.039 -3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.968 11.674 -4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.167 11.678 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.181 10.570 -3.346 1.00 0.00 H new ATOM 196 N ASP A 14 3.773 11.869 0.329 1.00 0.00 N ATOM 197 CA ASP A 14 4.099 12.179 1.720 1.00 0.00 C ATOM 198 C ASP A 14 3.979 10.932 2.593 1.00 0.00 C ATOM 199 O ASP A 14 4.679 10.785 3.596 1.00 0.00 O ATOM 200 CB ASP A 14 3.172 13.293 2.235 1.00 0.00 C ATOM 201 CG ASP A 14 2.799 13.144 3.699 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.532 13.674 4.559 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.755 12.519 3.996 1.00 0.00 O ATOM 0 H ASP A 14 2.898 12.279 0.002 1.00 0.00 H new ATOM 0 HA ASP A 14 5.131 12.526 1.771 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.660 14.257 2.089 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.262 13.303 1.636 1.00 0.00 H new ATOM 208 N CYS A 15 3.100 10.036 2.186 1.00 0.00 N ATOM 209 CA CYS A 15 2.853 8.809 2.915 1.00 0.00 C ATOM 210 C CYS A 15 3.916 7.753 2.590 1.00 0.00 C ATOM 211 O CYS A 15 4.811 7.500 3.398 1.00 0.00 O ATOM 212 CB CYS A 15 1.449 8.319 2.566 1.00 0.00 C ATOM 213 SG CYS A 15 1.069 6.628 3.091 1.00 0.00 S ATOM 0 H CYS A 15 2.538 10.139 1.341 1.00 0.00 H new ATOM 0 HA CYS A 15 2.916 8.994 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.723 8.995 3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.316 8.385 1.486 1.00 0.00 H new ATOM 0 HG CYS A 15 0.470 5.998 2.125 1.00 0.00 H new ATOM 218 N ASP A 16 3.815 7.159 1.402 1.00 0.00 N ATOM 219 CA ASP A 16 4.758 6.137 0.937 1.00 0.00 C ATOM 220 C ASP A 16 4.652 4.871 1.779 1.00 0.00 C ATOM 221 O ASP A 16 5.656 4.272 2.171 1.00 0.00 O ATOM 222 CB ASP A 16 6.191 6.666 0.938 1.00 0.00 C ATOM 223 CG ASP A 16 7.099 5.904 -0.012 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.860 5.943 -1.239 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.069 5.272 0.460 1.00 0.00 O ATOM 0 H ASP A 16 3.076 7.372 0.732 1.00 0.00 H new ATOM 0 HA ASP A 16 4.492 5.886 -0.090 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.185 7.720 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.596 6.605 1.948 1.00 0.00 H new ATOM 230 N ARG A 17 3.421 4.466 2.051 1.00 0.00 N ATOM 231 CA ARG A 17 3.161 3.257 2.820 1.00 0.00 C ATOM 232 C ARG A 17 3.187 2.038 1.906 1.00 0.00 C ATOM 233 O ARG A 17 3.262 2.173 0.685 1.00 0.00 O ATOM 234 CB ARG A 17 1.807 3.366 3.528 1.00 0.00 C ATOM 235 CG ARG A 17 1.908 3.757 4.991 1.00 0.00 C ATOM 236 CD ARG A 17 2.930 4.859 5.206 1.00 0.00 C ATOM 237 NE ARG A 17 3.881 4.507 6.254 1.00 0.00 N ATOM 238 CZ ARG A 17 5.147 4.922 6.289 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.610 5.727 5.343 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.946 4.545 7.279 1.00 0.00 N ATOM 0 H ARG A 17 2.581 4.960 1.749 1.00 0.00 H new ATOM 0 HA ARG A 17 3.940 3.142 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.194 4.101 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.290 2.409 3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.933 4.090 5.347 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.183 2.884 5.583 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.465 5.047 4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.419 5.784 5.472 1.00 0.00 H new ATOM 0 HE ARG A 17 3.556 3.904 7.010 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.997 6.030 4.586 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.579 6.043 5.372 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.592 3.936 8.016 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.914 4.864 7.303 1.00 0.00 H new ATOM 254 N SER A 18 3.154 0.852 2.488 1.00 0.00 N ATOM 255 CA SER A 18 3.190 -0.376 1.708 1.00 0.00 C ATOM 256 C SER A 18 2.318 -1.439 2.365 1.00 0.00 C ATOM 257 O SER A 18 2.376 -1.626 3.581 1.00 0.00 O ATOM 258 CB SER A 18 4.632 -0.872 1.576 1.00 0.00 C ATOM 259 OG SER A 18 5.520 -0.068 2.335 1.00 0.00 O ATOM 0 H SER A 18 3.102 0.712 3.497 1.00 0.00 H new ATOM 0 HA SER A 18 2.799 -0.175 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.696 -1.907 1.912 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.930 -0.858 0.528 1.00 0.00 H new ATOM 0 HG SER A 18 6.434 -0.407 2.235 1.00 0.00 H new ATOM 265 N PHE A 19 1.400 -2.018 1.601 1.00 0.00 N ATOM 266 CA PHE A 19 0.411 -2.910 2.180 1.00 0.00 C ATOM 267 C PHE A 19 0.437 -4.295 1.555 1.00 0.00 C ATOM 268 O PHE A 19 1.073 -4.529 0.527 1.00 0.00 O ATOM 269 CB PHE A 19 -0.989 -2.320 2.008 1.00 0.00 C ATOM 270 CG PHE A 19 -1.288 -1.186 2.936 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.790 0.081 2.685 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.061 -1.390 4.059 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.059 1.123 3.541 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.333 -0.357 4.924 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.831 0.909 4.666 1.00 0.00 C ATOM 0 H PHE A 19 1.322 -1.887 0.592 1.00 0.00 H new ATOM 0 HA PHE A 19 0.660 -3.012 3.236 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.103 -1.975 0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.726 -3.108 2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.184 0.253 1.808 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.458 -2.374 4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.667 2.108 3.334 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.936 -0.531 5.803 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.043 1.724 5.342 1.00 0.00 H new ATOM 285 N SER A 20 -0.355 -5.177 2.148 1.00 0.00 N ATOM 286 CA SER A 20 -0.581 -6.513 1.630 1.00 0.00 C ATOM 287 C SER A 20 -2.078 -6.831 1.691 1.00 0.00 C ATOM 288 O SER A 20 -2.542 -7.829 1.140 1.00 0.00 O ATOM 289 CB SER A 20 0.222 -7.533 2.441 1.00 0.00 C ATOM 290 OG SER A 20 1.107 -6.879 3.338 1.00 0.00 O ATOM 0 H SER A 20 -0.862 -4.980 3.011 1.00 0.00 H new ATOM 0 HA SER A 20 -0.249 -6.566 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.458 -8.177 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.789 -8.175 1.767 1.00 0.00 H new ATOM 0 HG SER A 20 1.609 -7.548 3.848 1.00 0.00 H new ATOM 296 N ARG A 21 -2.836 -5.927 2.318 1.00 0.00 N ATOM 297 CA ARG A 21 -4.288 -6.053 2.402 1.00 0.00 C ATOM 298 C ARG A 21 -4.954 -5.133 1.387 1.00 0.00 C ATOM 299 O ARG A 21 -4.709 -3.925 1.381 1.00 0.00 O ATOM 300 CB ARG A 21 -4.786 -5.707 3.807 1.00 0.00 C ATOM 301 CG ARG A 21 -4.344 -6.676 4.894 1.00 0.00 C ATOM 302 CD ARG A 21 -2.957 -6.349 5.424 1.00 0.00 C ATOM 303 NE ARG A 21 -2.982 -5.454 6.587 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.115 -5.879 7.846 1.00 0.00 C ATOM 305 NH1 ARG A 21 -3.336 -7.165 8.102 1.00 0.00 N ATOM 306 NH2 ARG A 21 -3.029 -5.016 8.853 1.00 0.00 N ATOM 0 H ARG A 21 -2.462 -5.096 2.777 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.550 -7.088 2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.436 -4.708 4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.875 -5.670 3.793 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.060 -6.650 5.715 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.350 -7.691 4.498 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.451 -7.275 5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.371 -5.887 4.630 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.893 -4.451 6.424 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.405 -7.833 7.335 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.437 -7.483 9.066 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.861 -4.028 8.665 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.131 -5.342 9.814 1.00 0.00 H new ATOM 320 N SER A 22 -5.765 -5.712 0.516 1.00 0.00 N ATOM 321 CA SER A 22 -6.408 -4.969 -0.561 1.00 0.00 C ATOM 322 C SER A 22 -7.485 -4.011 -0.051 1.00 0.00 C ATOM 323 O SER A 22 -7.775 -3.004 -0.690 1.00 0.00 O ATOM 324 CB SER A 22 -7.022 -5.957 -1.549 1.00 0.00 C ATOM 325 OG SER A 22 -6.662 -7.291 -1.219 1.00 0.00 O ATOM 0 H SER A 22 -5.997 -6.705 0.533 1.00 0.00 H new ATOM 0 HA SER A 22 -5.645 -4.361 -1.048 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.107 -5.857 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.686 -5.724 -2.559 1.00 0.00 H new ATOM 0 HG SER A 22 -7.067 -7.908 -1.864 1.00 0.00 H new ATOM 331 N ASP A 23 -8.081 -4.326 1.089 1.00 0.00 N ATOM 332 CA ASP A 23 -9.161 -3.501 1.636 1.00 0.00 C ATOM 333 C ASP A 23 -8.622 -2.561 2.704 1.00 0.00 C ATOM 334 O ASP A 23 -9.198 -1.513 2.991 1.00 0.00 O ATOM 335 CB ASP A 23 -10.269 -4.384 2.220 1.00 0.00 C ATOM 336 CG ASP A 23 -11.411 -3.580 2.809 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.033 -2.786 2.069 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.697 -3.740 4.013 1.00 0.00 O ATOM 0 H ASP A 23 -7.841 -5.140 1.654 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.582 -2.906 0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.656 -5.038 1.439 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.846 -5.026 2.993 1.00 0.00 H new ATOM 343 N HIS A 24 -7.455 -2.905 3.210 1.00 0.00 N ATOM 344 CA HIS A 24 -6.854 -2.059 4.229 1.00 0.00 C ATOM 345 C HIS A 24 -6.185 -0.859 3.596 1.00 0.00 C ATOM 346 O HIS A 24 -6.356 0.269 4.048 1.00 0.00 O ATOM 347 CB HIS A 24 -5.873 -2.822 5.110 1.00 0.00 C ATOM 348 CG HIS A 24 -6.229 -2.700 6.554 1.00 0.00 C ATOM 349 ND1 HIS A 24 -7.412 -2.405 7.130 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -5.330 -2.856 7.584 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -7.213 -2.387 8.485 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -5.948 -2.665 8.736 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.918 -3.732 2.947 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.660 -1.713 4.876 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.866 -3.874 4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.865 -2.441 4.949 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.284 -3.097 7.469 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.969 -2.179 9.228 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.521 -2.723 9.660 1.00 0.00 H new ATOM 361 N LEU A 25 -5.514 -1.094 2.490 1.00 0.00 N ATOM 362 CA LEU A 25 -4.873 -0.033 1.740 1.00 0.00 C ATOM 363 C LEU A 25 -5.880 0.690 0.850 1.00 0.00 C ATOM 364 O LEU A 25 -5.681 1.852 0.509 1.00 0.00 O ATOM 365 CB LEU A 25 -3.783 -0.646 0.861 1.00 0.00 C ATOM 366 CG LEU A 25 -3.532 0.057 -0.472 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.359 1.009 -0.341 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.287 -0.959 -1.576 1.00 0.00 C ATOM 0 H LEU A 25 -5.397 -2.023 2.085 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.448 0.687 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.851 -0.658 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.046 -1.684 0.659 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.418 0.633 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.186 1.507 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.579 1.755 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.467 0.451 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.110 -0.438 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.415 -1.564 -1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.160 -1.604 -1.677 1.00 0.00 H new ATOM 380 N ALA A 26 -7.045 0.093 0.661 1.00 0.00 N ATOM 381 CA ALA A 26 -8.121 0.769 -0.050 1.00 0.00 C ATOM 382 C ALA A 26 -8.797 1.808 0.838 1.00 0.00 C ATOM 383 O ALA A 26 -9.039 2.935 0.406 1.00 0.00 O ATOM 384 CB ALA A 26 -9.141 -0.233 -0.569 1.00 0.00 C ATOM 0 H ALA A 26 -7.270 -0.848 0.985 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.682 1.286 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.935 0.296 -1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.653 -0.929 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.567 -0.785 0.269 1.00 0.00 H new ATOM 390 N LEU A 27 -9.045 1.452 2.093 1.00 0.00 N ATOM 391 CA LEU A 27 -9.670 2.380 3.030 1.00 0.00 C ATOM 392 C LEU A 27 -8.642 3.384 3.537 1.00 0.00 C ATOM 393 O LEU A 27 -8.948 4.565 3.724 1.00 0.00 O ATOM 394 CB LEU A 27 -10.344 1.626 4.189 1.00 0.00 C ATOM 395 CG LEU A 27 -9.450 1.254 5.378 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.645 2.233 6.527 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.752 -0.162 5.838 1.00 0.00 C ATOM 0 H LEU A 27 -8.825 0.536 2.484 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.453 2.930 2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.167 2.237 4.560 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.781 0.710 3.791 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.410 1.307 5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.001 1.950 7.360 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.388 3.239 6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.686 2.212 6.850 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.111 -0.415 6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.797 -0.231 6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.565 -0.858 5.020 1.00 0.00 H new ATOM 409 N HIS A 28 -7.397 2.935 3.630 1.00 0.00 N ATOM 410 CA HIS A 28 -6.290 3.804 3.997 1.00 0.00 C ATOM 411 C HIS A 28 -6.100 4.886 2.931 1.00 0.00 C ATOM 412 O HIS A 28 -5.671 6.002 3.222 1.00 0.00 O ATOM 413 CB HIS A 28 -5.018 2.956 4.164 1.00 0.00 C ATOM 414 CG HIS A 28 -3.730 3.711 4.044 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.070 4.277 5.103 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.994 4.001 2.945 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.983 4.889 4.620 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.890 4.755 3.310 1.00 0.00 N ATOM 0 H HIS A 28 -7.129 1.967 3.455 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.504 4.302 4.943 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.048 2.473 5.141 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.028 2.164 3.416 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.356 4.239 6.081 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.231 3.692 1.938 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.269 5.426 5.227 1.00 0.00 H new ATOM 426 N ARG A 29 -6.382 4.528 1.688 1.00 0.00 N ATOM 427 CA ARG A 29 -6.159 5.426 0.569 1.00 0.00 C ATOM 428 C ARG A 29 -7.387 6.277 0.256 1.00 0.00 C ATOM 429 O ARG A 29 -7.279 7.291 -0.435 1.00 0.00 O ATOM 430 CB ARG A 29 -5.742 4.621 -0.658 1.00 0.00 C ATOM 431 CG ARG A 29 -4.235 4.436 -0.765 1.00 0.00 C ATOM 432 CD ARG A 29 -3.795 4.237 -2.206 1.00 0.00 C ATOM 433 NE ARG A 29 -2.938 5.324 -2.678 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.963 5.799 -3.922 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.875 5.366 -4.786 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.090 6.725 -4.293 1.00 0.00 N ATOM 0 H ARG A 29 -6.767 3.619 1.430 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.360 6.113 0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.221 3.642 -0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.105 5.122 -1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.731 5.307 -0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.931 3.576 -0.169 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.260 3.291 -2.293 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.674 4.166 -2.846 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.284 5.742 -2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.560 4.667 -4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.890 5.733 -5.738 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.401 7.072 -3.626 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.107 7.090 -5.245 1.00 0.00 H new ATOM 450 N LYS A 30 -8.546 5.892 0.778 1.00 0.00 N ATOM 451 CA LYS A 30 -9.764 6.654 0.537 1.00 0.00 C ATOM 452 C LYS A 30 -9.814 7.876 1.451 1.00 0.00 C ATOM 453 O LYS A 30 -10.352 8.919 1.086 1.00 0.00 O ATOM 454 CB LYS A 30 -10.997 5.757 0.721 1.00 0.00 C ATOM 455 CG LYS A 30 -11.978 6.224 1.784 1.00 0.00 C ATOM 456 CD LYS A 30 -11.993 5.275 2.966 1.00 0.00 C ATOM 457 CE LYS A 30 -13.412 4.898 3.365 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.151 4.234 2.255 1.00 0.00 N ATOM 0 H LYS A 30 -8.667 5.066 1.364 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.765 7.011 -0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.522 5.687 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.662 4.751 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.706 7.225 2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.978 6.293 1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.433 4.374 2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.488 5.740 3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.380 4.232 4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.951 5.794 3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.847 3.570 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.642 4.953 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.480 3.715 1.653 1.00 0.00 H new ATOM 472 N ARG A 31 -9.160 7.772 2.599 1.00 0.00 N ATOM 473 CA ARG A 31 -9.058 8.892 3.523 1.00 0.00 C ATOM 474 C ARG A 31 -8.049 9.914 3.012 1.00 0.00 C ATOM 475 O ARG A 31 -8.118 11.095 3.345 1.00 0.00 O ATOM 476 CB ARG A 31 -8.634 8.395 4.901 1.00 0.00 C ATOM 477 CG ARG A 31 -9.640 8.699 5.995 1.00 0.00 C ATOM 478 CD ARG A 31 -9.363 10.044 6.648 1.00 0.00 C ATOM 479 NE ARG A 31 -8.082 10.058 7.355 1.00 0.00 N ATOM 480 CZ ARG A 31 -7.053 10.846 7.035 1.00 0.00 C ATOM 481 NH1 ARG A 31 -7.132 11.666 5.990 1.00 0.00 N ATOM 482 NH2 ARG A 31 -5.944 10.805 7.758 1.00 0.00 N ATOM 0 H ARG A 31 -8.692 6.922 2.913 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.035 9.369 3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.474 7.318 4.856 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.678 8.848 5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.646 8.697 5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.607 7.913 6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.365 10.824 5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.165 10.279 7.347 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.968 9.423 8.145 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.983 11.695 5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.342 12.265 5.751 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.878 10.173 8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.155 11.405 7.517 1.00 0.00 H new ATOM 496 N HIS A 32 -7.119 9.436 2.195 1.00 0.00 N ATOM 497 CA HIS A 32 -6.067 10.263 1.628 1.00 0.00 C ATOM 498 C HIS A 32 -6.639 11.373 0.750 1.00 0.00 C ATOM 499 O HIS A 32 -6.132 12.494 0.742 1.00 0.00 O ATOM 500 CB HIS A 32 -5.155 9.390 0.778 1.00 0.00 C ATOM 501 CG HIS A 32 -3.961 8.826 1.481 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.199 9.494 2.416 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.374 7.625 1.308 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.182 8.680 2.765 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.255 7.532 2.116 1.00 0.00 N ATOM 0 H HIS A 32 -7.075 8.458 1.907 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.516 10.722 2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.742 8.564 0.378 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.810 9.977 -0.073 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.724 6.852 0.640 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.412 8.933 3.479 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.617 6.740 2.194 1.00 0.00 H new