USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 156:sc= 0.364 (180deg=0.154) USER MOD Single : A 2 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.81) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.439 USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0.181 (180deg=0.0296) USER MOD Single : A 15 TYR OH : rot -96:sc= 1.23 USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0178) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.76 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.409 7.887 4.484 1.00 0.00 N ATOM 2 CA CYS A 1 -4.445 7.091 3.752 1.00 0.00 C ATOM 3 C CYS A 1 -5.122 5.795 3.327 1.00 0.00 C ATOM 4 O CYS A 1 -5.696 5.094 4.168 1.00 0.00 O ATOM 5 CB CYS A 1 -3.219 6.831 4.635 1.00 0.00 C ATOM 6 SG CYS A 1 -2.474 8.374 5.299 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.908 8.546 5.114 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.995 8.426 3.814 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.017 7.262 5.050 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.100 7.615 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.506 6.186 5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.469 6.291 4.057 1.00 0.00 H new ATOM 13 N GLN A 2 -5.094 5.498 2.025 1.00 0.00 N ATOM 14 CA GLN A 2 -5.765 4.319 1.467 1.00 0.00 C ATOM 15 C GLN A 2 -5.240 3.025 2.061 1.00 0.00 C ATOM 16 O GLN A 2 -4.062 2.915 2.376 1.00 0.00 O ATOM 17 CB GLN A 2 -5.647 4.279 -0.060 1.00 0.00 C ATOM 18 CG GLN A 2 -6.290 5.461 -0.769 1.00 0.00 C ATOM 19 CD GLN A 2 -7.755 5.641 -0.411 1.00 0.00 C ATOM 20 OE1 GLN A 2 -8.460 4.685 -0.097 1.00 0.00 O ATOM 21 NE2 GLN A 2 -8.225 6.845 -0.472 1.00 0.00 N ATOM 0 H GLN A 2 -4.608 6.065 1.330 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.818 4.409 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.592 4.239 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.105 3.359 -0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.745 6.370 -0.515 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.199 5.325 -1.847 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.614 7.618 -0.736 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.206 7.021 -0.256 1.00 0.00 H new ATOM 30 N THR A 3 -6.118 2.073 2.233 1.00 0.00 N ATOM 31 CA THR A 3 -5.771 0.799 2.789 1.00 0.00 C ATOM 32 C THR A 3 -5.777 -0.268 1.685 1.00 0.00 C ATOM 33 O THR A 3 -6.826 -0.595 1.123 1.00 0.00 O ATOM 34 CB THR A 3 -6.768 0.429 3.894 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.906 1.569 4.770 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.266 -0.765 4.704 1.00 0.00 C ATOM 0 H THR A 3 -7.104 2.164 1.987 1.00 0.00 H new ATOM 0 HA THR A 3 -4.771 0.851 3.220 1.00 0.00 H new ATOM 0 HB THR A 3 -7.723 0.160 3.444 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.541 1.357 5.485 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.991 -1.008 5.481 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.139 -1.624 4.045 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.310 -0.516 5.164 1.00 0.00 H new ATOM 44 N TRP A 4 -4.613 -0.779 1.374 1.00 0.00 N ATOM 45 CA TRP A 4 -4.450 -1.757 0.316 1.00 0.00 C ATOM 46 C TRP A 4 -4.316 -3.136 0.912 1.00 0.00 C ATOM 47 O TRP A 4 -3.381 -3.399 1.673 1.00 0.00 O ATOM 48 CB TRP A 4 -3.193 -1.454 -0.492 1.00 0.00 C ATOM 49 CG TRP A 4 -3.146 -0.077 -1.049 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.483 0.987 -0.524 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.787 0.393 -2.234 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.669 2.087 -1.317 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.461 1.751 -2.368 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.601 -0.205 -3.198 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.915 2.525 -3.418 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -5.056 0.566 -4.248 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.711 1.918 -4.350 1.00 0.00 C ATOM 0 H TRP A 4 -3.744 -0.530 1.847 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.324 -1.712 -0.333 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.320 -1.607 0.143 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.120 -2.169 -1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.897 0.967 0.383 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.275 3.012 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.869 -1.249 -3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.652 3.569 -3.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.687 0.119 -5.002 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.082 2.496 -5.184 1.00 0.00 H new ATOM 68 N ARG A 5 -5.225 -4.011 0.598 1.00 0.00 N ATOM 69 CA ARG A 5 -5.163 -5.351 1.115 1.00 0.00 C ATOM 70 C ARG A 5 -5.052 -6.329 -0.036 1.00 0.00 C ATOM 71 O ARG A 5 -5.396 -5.986 -1.170 1.00 0.00 O ATOM 72 CB ARG A 5 -6.367 -5.676 2.006 1.00 0.00 C ATOM 73 CG ARG A 5 -6.639 -4.637 3.090 1.00 0.00 C ATOM 74 CD ARG A 5 -7.606 -5.160 4.127 1.00 0.00 C ATOM 75 NE ARG A 5 -6.995 -6.209 4.967 1.00 0.00 N ATOM 76 CZ ARG A 5 -7.663 -7.028 5.788 1.00 0.00 C ATOM 77 NH1 ARG A 5 -8.998 -7.046 5.801 1.00 0.00 N ATOM 78 NH2 ARG A 5 -6.989 -7.846 6.580 1.00 0.00 N ATOM 0 H ARG A 5 -6.019 -3.823 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.278 -5.438 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.254 -5.772 1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.204 -6.645 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.702 -4.359 3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.045 -3.733 2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.941 -4.338 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.490 -5.561 3.630 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.982 -6.318 4.918 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.522 -6.430 5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.493 -7.676 6.432 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.969 -7.849 6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.489 -8.474 7.209 1.00 0.00 H new HETATM 92 N DAR A 6 -4.561 -7.534 0.255 1.00 0.00 N HETATM 93 CA DAR A 6 -4.324 -8.560 -0.767 1.00 0.00 C HETATM 94 CB DAR A 6 -3.699 -9.817 -0.117 1.00 0.00 C HETATM 95 CG DAR A 6 -3.459 -10.976 -1.082 1.00 0.00 C HETATM 96 CD DAR A 6 -2.699 -12.128 -0.422 1.00 0.00 C HETATM 97 NE DAR A 6 -3.405 -12.696 0.744 1.00 0.00 N HETATM 98 CZ DAR A 6 -3.047 -13.832 1.390 1.00 0.00 C HETATM 99 NH1 DAR A 6 -3.718 -14.210 2.475 1.00 0.00 N HETATM 100 NH2 DAR A 6 -2.044 -14.597 0.932 1.00 0.00 N HETATM 101 C DAR A 6 -3.368 -8.010 -1.823 1.00 0.00 C HETATM 102 O DAR A 6 -3.608 -8.113 -3.037 1.00 0.00 O HETATM 0 HH22 DAR A 6 -1.785 -15.450 1.428 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -1.540 -14.326 0.087 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -3.454 -15.064 2.966 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -4.496 -13.646 2.816 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -4.416 -11.341 -1.455 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -2.896 -10.618 -1.944 1.00 0.00 H new HETATM 0 HE DAR A 6 -4.224 -12.195 1.089 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -2.534 -12.915 -1.158 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -1.717 -11.774 -0.108 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -2.750 -9.540 0.341 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -4.353 -10.159 0.686 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.273 -8.830 -1.231 1.00 0.00 H new HETATM 0 H DAR A 6 -4.315 -7.717 1.228 1.00 0.00 H new ATOM 116 N VAL A 7 -2.314 -7.395 -1.349 1.00 0.00 N ATOM 117 CA VAL A 7 -1.303 -6.825 -2.188 1.00 0.00 C ATOM 118 C VAL A 7 0.030 -7.386 -1.776 1.00 0.00 C ATOM 119 O VAL A 7 0.229 -7.714 -0.600 1.00 0.00 O ATOM 120 CB VAL A 7 -1.278 -5.262 -2.126 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.576 -4.692 -2.661 1.00 0.00 C ATOM 122 CG2 VAL A 7 -1.027 -4.753 -0.705 1.00 0.00 C ATOM 0 H VAL A 7 -2.136 -7.277 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.529 -7.087 -3.222 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.452 -4.924 -2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.543 -3.604 -2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.711 -5.004 -3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.409 -5.058 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.017 -3.663 -0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.819 -5.108 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.066 -5.124 -0.350 1.00 0.00 H new ATOM 132 N SER A 8 0.904 -7.541 -2.716 1.00 0.00 N ATOM 133 CA SER A 8 2.208 -8.080 -2.471 1.00 0.00 C ATOM 134 C SER A 8 3.083 -7.048 -1.748 1.00 0.00 C ATOM 135 O SER A 8 2.747 -5.847 -1.739 1.00 0.00 O ATOM 136 CB SER A 8 2.823 -8.466 -3.817 1.00 0.00 C ATOM 137 OG SER A 8 2.826 -7.358 -4.705 1.00 0.00 O ATOM 0 H SER A 8 0.733 -7.294 -3.691 1.00 0.00 H new ATOM 0 HA SER A 8 2.140 -8.960 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.843 -8.821 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.260 -9.289 -4.257 1.00 0.00 H new ATOM 0 HG SER A 8 3.225 -7.625 -5.560 1.00 0.00 H new ATOM 143 N PRO A 9 4.210 -7.476 -1.121 1.00 0.00 N ATOM 144 CA PRO A 9 5.143 -6.549 -0.483 1.00 0.00 C ATOM 145 C PRO A 9 5.667 -5.550 -1.510 1.00 0.00 C ATOM 146 O PRO A 9 5.909 -4.373 -1.194 1.00 0.00 O ATOM 147 CB PRO A 9 6.283 -7.448 0.009 1.00 0.00 C ATOM 148 CG PRO A 9 5.689 -8.807 0.115 1.00 0.00 C ATOM 149 CD PRO A 9 4.639 -8.887 -0.954 1.00 0.00 C ATOM 0 HA PRO A 9 4.685 -5.972 0.321 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.121 -7.438 -0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.665 -7.109 0.972 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.448 -9.576 -0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.254 -8.966 1.102 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.040 -9.298 -1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.809 -9.527 -0.655 1.00 0.00 H new ATOM 157 N GLU A 10 5.780 -6.027 -2.751 1.00 0.00 N ATOM 158 CA GLU A 10 6.228 -5.226 -3.863 1.00 0.00 C ATOM 159 C GLU A 10 5.203 -4.159 -4.193 1.00 0.00 C ATOM 160 O GLU A 10 5.548 -2.987 -4.255 1.00 0.00 O ATOM 161 CB GLU A 10 6.528 -6.097 -5.084 1.00 0.00 C ATOM 162 CG GLU A 10 7.594 -7.151 -4.826 1.00 0.00 C ATOM 163 CD GLU A 10 8.855 -6.555 -4.247 1.00 0.00 C ATOM 164 OE1 GLU A 10 9.615 -5.885 -4.985 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.111 -6.739 -3.038 1.00 0.00 O ATOM 0 H GLU A 10 5.558 -6.990 -3.002 1.00 0.00 H new ATOM 0 HA GLU A 10 7.156 -4.732 -3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.610 -6.590 -5.404 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.850 -5.458 -5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.201 -7.903 -4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.831 -7.662 -5.759 1.00 0.00 H new ATOM 172 N GLU A 11 3.929 -4.560 -4.368 1.00 0.00 N ATOM 173 CA GLU A 11 2.853 -3.590 -4.605 1.00 0.00 C ATOM 174 C GLU A 11 2.767 -2.598 -3.464 1.00 0.00 C ATOM 175 O GLU A 11 2.676 -1.409 -3.696 1.00 0.00 O ATOM 176 CB GLU A 11 1.491 -4.269 -4.812 1.00 0.00 C ATOM 177 CG GLU A 11 1.283 -4.873 -6.190 1.00 0.00 C ATOM 178 CD GLU A 11 1.253 -3.829 -7.289 1.00 0.00 C ATOM 179 OE1 GLU A 11 2.279 -3.606 -7.947 1.00 0.00 O ATOM 180 OE2 GLU A 11 0.200 -3.218 -7.528 1.00 0.00 O ATOM 0 H GLU A 11 3.627 -5.534 -4.350 1.00 0.00 H new ATOM 0 HA GLU A 11 3.101 -3.062 -5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.375 -5.055 -4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.704 -3.537 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.082 -5.586 -6.394 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.347 -5.432 -6.200 1.00 0.00 H new ATOM 187 N CYS A 12 2.842 -3.104 -2.242 1.00 0.00 N ATOM 188 CA CYS A 12 2.805 -2.273 -1.042 1.00 0.00 C ATOM 189 C CYS A 12 3.887 -1.183 -1.105 1.00 0.00 C ATOM 190 O CYS A 12 3.586 0.017 -0.990 1.00 0.00 O ATOM 191 CB CYS A 12 2.981 -3.150 0.215 1.00 0.00 C ATOM 192 SG CYS A 12 3.003 -2.237 1.799 1.00 0.00 S ATOM 0 H CYS A 12 2.930 -4.102 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 12 1.834 -1.780 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.173 -3.881 0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.912 -3.709 0.122 1.00 0.00 H new ATOM 197 N ARG A 13 5.132 -1.599 -1.372 1.00 0.00 N ATOM 198 CA ARG A 13 6.262 -0.681 -1.470 1.00 0.00 C ATOM 199 C ARG A 13 6.020 0.309 -2.597 1.00 0.00 C ATOM 200 O ARG A 13 6.219 1.500 -2.441 1.00 0.00 O ATOM 201 CB ARG A 13 7.551 -1.456 -1.755 1.00 0.00 C ATOM 202 CG ARG A 13 8.817 -0.604 -1.743 1.00 0.00 C ATOM 203 CD ARG A 13 9.091 -0.057 -0.355 1.00 0.00 C ATOM 204 NE ARG A 13 9.223 -1.144 0.628 1.00 0.00 N ATOM 205 CZ ARG A 13 9.241 -0.997 1.955 1.00 0.00 C ATOM 206 NH1 ARG A 13 9.255 0.212 2.502 1.00 0.00 N ATOM 207 NH2 ARG A 13 9.267 -2.070 2.730 1.00 0.00 N ATOM 0 H ARG A 13 5.378 -2.577 -1.525 1.00 0.00 H new ATOM 0 HA ARG A 13 6.363 -0.149 -0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.655 -2.249 -1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.462 -1.939 -2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.665 -1.202 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.712 0.220 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.005 0.537 -0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.282 0.610 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 13 9.308 -2.093 0.264 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.252 1.041 1.907 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.269 0.312 3.517 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.273 -3.001 2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.281 -1.966 3.745 1.00 0.00 H new ATOM 221 N LYS A 14 5.558 -0.216 -3.698 1.00 0.00 N ATOM 222 CA LYS A 14 5.259 0.528 -4.899 1.00 0.00 C ATOM 223 C LYS A 14 4.188 1.609 -4.672 1.00 0.00 C ATOM 224 O LYS A 14 4.341 2.730 -5.154 1.00 0.00 O ATOM 225 CB LYS A 14 4.898 -0.482 -5.990 1.00 0.00 C ATOM 226 CG LYS A 14 4.257 0.030 -7.253 1.00 0.00 C ATOM 227 CD LYS A 14 4.268 -1.084 -8.281 1.00 0.00 C ATOM 228 CE LYS A 14 3.294 -0.853 -9.408 1.00 0.00 C ATOM 229 NZ LYS A 14 1.888 -1.013 -8.959 1.00 0.00 N ATOM 0 H LYS A 14 5.371 -1.214 -3.791 1.00 0.00 H new ATOM 0 HA LYS A 14 6.132 1.097 -5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.810 -1.009 -6.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.226 -1.219 -5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.235 0.354 -7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.799 0.898 -7.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.273 -1.183 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.030 -2.027 -7.789 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.435 0.150 -9.812 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.500 -1.554 -10.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.246 -0.653 -9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.690 -2.020 -8.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.742 -0.478 -8.079 1.00 0.00 H new ATOM 243 N TYR A 15 3.135 1.293 -3.920 1.00 0.00 N ATOM 244 CA TYR A 15 2.096 2.286 -3.611 1.00 0.00 C ATOM 245 C TYR A 15 2.654 3.356 -2.689 1.00 0.00 C ATOM 246 O TYR A 15 2.373 4.556 -2.856 1.00 0.00 O ATOM 247 CB TYR A 15 0.853 1.660 -2.959 1.00 0.00 C ATOM 248 CG TYR A 15 0.155 0.600 -3.774 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.271 -0.574 -3.179 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.070 0.763 -5.131 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.901 -1.551 -3.905 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.700 -0.212 -5.864 1.00 0.00 C ATOM 253 CZ TYR A 15 -1.116 -1.366 -5.243 1.00 0.00 C ATOM 254 OH TYR A 15 -1.731 -2.348 -5.972 1.00 0.00 O ATOM 0 H TYR A 15 2.975 0.370 -3.516 1.00 0.00 H new ATOM 0 HA TYR A 15 1.789 2.724 -4.561 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.146 1.224 -2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.139 2.455 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.104 -0.723 -2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.255 1.670 -5.619 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.226 -2.462 -3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.868 -0.073 -6.922 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.053 -2.900 -6.414 1.00 0.00 H new ATOM 264 N LYS A 16 3.448 2.920 -1.717 1.00 0.00 N ATOM 265 CA LYS A 16 4.094 3.833 -0.776 1.00 0.00 C ATOM 266 C LYS A 16 5.031 4.774 -1.524 1.00 0.00 C ATOM 267 O LYS A 16 4.998 5.973 -1.330 1.00 0.00 O ATOM 268 CB LYS A 16 4.864 3.046 0.295 1.00 0.00 C ATOM 269 CG LYS A 16 3.974 2.191 1.200 1.00 0.00 C ATOM 270 CD LYS A 16 4.789 1.229 2.063 1.00 0.00 C ATOM 271 CE LYS A 16 5.719 1.943 3.030 1.00 0.00 C ATOM 272 NZ LYS A 16 4.988 2.691 4.074 1.00 0.00 N ATOM 0 H LYS A 16 3.661 1.935 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 16 3.326 4.425 -0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.592 2.400 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.426 3.747 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.381 2.841 1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.273 1.623 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.109 0.590 2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.377 0.578 1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.375 1.213 3.504 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.356 2.631 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.667 3.103 4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.433 3.452 3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.349 2.046 4.580 1.00 0.00 H new ATOM 286 N GLU A 17 5.810 4.209 -2.415 1.00 0.00 N ATOM 287 CA GLU A 17 6.763 4.940 -3.236 1.00 0.00 C ATOM 288 C GLU A 17 6.027 5.890 -4.203 1.00 0.00 C ATOM 289 O GLU A 17 6.494 6.990 -4.496 1.00 0.00 O ATOM 290 CB GLU A 17 7.605 3.920 -4.010 1.00 0.00 C ATOM 291 CG GLU A 17 8.739 4.485 -4.835 1.00 0.00 C ATOM 292 CD GLU A 17 9.500 3.396 -5.539 1.00 0.00 C ATOM 293 OE1 GLU A 17 9.226 3.132 -6.719 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.378 2.765 -4.915 1.00 0.00 O ATOM 0 H GLU A 17 5.804 3.206 -2.598 1.00 0.00 H new ATOM 0 HA GLU A 17 7.409 5.552 -2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.020 3.207 -3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.944 3.361 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.343 5.187 -5.569 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.416 5.046 -4.190 1.00 0.00 H new ATOM 301 N GLU A 18 4.868 5.462 -4.654 1.00 0.00 N ATOM 302 CA GLU A 18 4.054 6.216 -5.592 1.00 0.00 C ATOM 303 C GLU A 18 3.439 7.457 -4.936 1.00 0.00 C ATOM 304 O GLU A 18 3.703 8.590 -5.346 1.00 0.00 O ATOM 305 CB GLU A 18 2.921 5.315 -6.118 1.00 0.00 C ATOM 306 CG GLU A 18 2.088 5.902 -7.244 1.00 0.00 C ATOM 307 CD GLU A 18 2.900 6.204 -8.471 1.00 0.00 C ATOM 308 OE1 GLU A 18 3.038 7.389 -8.830 1.00 0.00 O ATOM 309 OE2 GLU A 18 3.423 5.256 -9.105 1.00 0.00 O ATOM 0 H GLU A 18 4.456 4.570 -4.378 1.00 0.00 H new ATOM 0 HA GLU A 18 4.697 6.544 -6.409 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.357 4.377 -6.463 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.258 5.072 -5.287 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.292 5.204 -7.503 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.609 6.817 -6.896 1.00 0.00 H new ATOM 316 N TYR A 19 2.647 7.235 -3.909 1.00 0.00 N ATOM 317 CA TYR A 19 1.846 8.302 -3.329 1.00 0.00 C ATOM 318 C TYR A 19 2.469 8.937 -2.093 1.00 0.00 C ATOM 319 O TYR A 19 2.661 10.160 -2.039 1.00 0.00 O ATOM 320 CB TYR A 19 0.441 7.785 -2.986 1.00 0.00 C ATOM 321 CG TYR A 19 -0.315 7.208 -4.168 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.886 8.037 -5.121 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.457 5.833 -4.326 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.572 7.518 -6.196 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.145 5.308 -5.401 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.699 6.159 -6.333 1.00 0.00 C ATOM 327 OH TYR A 19 -2.378 5.650 -7.409 1.00 0.00 O ATOM 0 H TYR A 19 2.538 6.328 -3.456 1.00 0.00 H new ATOM 0 HA TYR A 19 1.792 9.082 -4.089 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.526 7.020 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.141 8.603 -2.561 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.791 9.108 -5.019 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.022 5.166 -3.596 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.009 8.179 -6.930 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.249 4.239 -5.511 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.378 4.671 -7.362 1.00 0.00 H new HETATM 337 N DSG A 20 2.793 8.126 -1.117 1.00 0.00 N HETATM 338 CA DSG A 20 3.235 8.630 0.179 1.00 0.00 C HETATM 339 C DSG A 20 2.516 7.853 1.245 1.00 0.00 C HETATM 340 O DSG A 20 2.798 6.673 1.445 1.00 0.00 O HETATM 341 CB DSG A 20 4.763 8.490 0.419 1.00 0.00 C HETATM 342 CG DSG A 20 5.645 9.214 -0.582 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.949 10.402 -0.427 1.00 0.00 O HETATM 344 ND2 DSG A 20 6.096 8.505 -1.584 1.00 0.00 N HETATM 0 HD22 DSG A 20 6.693 8.939 -2.288 1.00 0.00 H new HETATM 0 HD21 DSG A 20 5.850 7.518 -1.662 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.993 8.862 1.417 1.00 0.00 H new HETATM 0 HB2 DSG A 20 5.021 7.431 0.406 1.00 0.00 H new HETATM 0 HA DSG A 20 3.009 9.696 0.206 1.00 0.00 H new HETATM 0 H DSG A 20 2.108 7.372 -1.164 1.00 0.00 H new ATOM 351 N CYS A 21 1.551 8.461 1.884 1.00 0.00 N ATOM 352 CA CYS A 21 0.848 7.792 2.956 1.00 0.00 C ATOM 353 C CYS A 21 -0.246 6.873 2.437 1.00 0.00 C ATOM 354 O CYS A 21 -1.323 7.324 2.015 1.00 0.00 O ATOM 355 CB CYS A 21 0.269 8.781 3.976 1.00 0.00 C ATOM 356 SG CYS A 21 -0.484 7.984 5.447 1.00 0.00 S ATOM 0 H CYS A 21 1.233 9.410 1.686 1.00 0.00 H new ATOM 0 HA CYS A 21 1.592 7.180 3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.062 9.452 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.485 9.395 3.483 1.00 0.00 H new ATOM 361 N VAL A 22 0.056 5.597 2.419 1.00 0.00 N ATOM 362 CA VAL A 22 -0.889 4.553 2.113 1.00 0.00 C ATOM 363 C VAL A 22 -0.616 3.426 3.088 1.00 0.00 C ATOM 364 O VAL A 22 0.532 3.231 3.506 1.00 0.00 O ATOM 365 CB VAL A 22 -0.817 4.029 0.635 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.189 5.106 -0.372 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.542 3.456 0.300 1.00 0.00 C ATOM 0 H VAL A 22 0.992 5.248 2.623 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.897 4.957 2.211 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.552 3.227 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.125 4.698 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.207 5.446 -0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.502 5.947 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.545 3.106 -0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.303 4.227 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.759 2.621 0.967 1.00 0.00 H new ATOM 377 N ARG A 23 -1.619 2.718 3.481 1.00 0.00 N ATOM 378 CA ARG A 23 -1.442 1.707 4.459 1.00 0.00 C ATOM 379 C ARG A 23 -1.763 0.365 3.846 1.00 0.00 C ATOM 380 O ARG A 23 -2.796 0.199 3.210 1.00 0.00 O ATOM 381 CB ARG A 23 -2.352 1.978 5.653 1.00 0.00 C ATOM 382 CG ARG A 23 -1.963 1.226 6.902 1.00 0.00 C ATOM 383 CD ARG A 23 -0.624 1.722 7.422 1.00 0.00 C ATOM 384 NE ARG A 23 -0.152 0.985 8.587 1.00 0.00 N ATOM 385 CZ ARG A 23 0.801 1.419 9.414 1.00 0.00 C ATOM 386 NH1 ARG A 23 1.257 2.661 9.318 1.00 0.00 N ATOM 387 NH2 ARG A 23 1.275 0.618 10.350 1.00 0.00 N ATOM 0 H ARG A 23 -2.573 2.823 3.137 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.409 1.705 4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.345 3.047 5.867 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.375 1.713 5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.729 1.357 7.667 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.905 0.159 6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.118 1.646 6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.710 2.778 7.678 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.578 0.079 8.783 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.879 3.290 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.986 2.987 9.953 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.913 -0.331 10.440 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.004 0.948 10.983 1.00 0.00 H new ATOM 401 N CYS A 24 -0.887 -0.569 4.004 1.00 0.00 N ATOM 402 CA CYS A 24 -1.103 -1.889 3.475 1.00 0.00 C ATOM 403 C CYS A 24 -1.776 -2.755 4.538 1.00 0.00 C ATOM 404 O CYS A 24 -1.941 -2.317 5.687 1.00 0.00 O ATOM 405 CB CYS A 24 0.227 -2.488 3.027 1.00 0.00 C ATOM 406 SG CYS A 24 1.162 -1.396 1.897 1.00 0.00 S ATOM 0 H CYS A 24 -0.003 -0.449 4.499 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.759 -1.842 2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.837 -2.700 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.041 -3.440 2.531 1.00 0.00 H new ATOM 411 N THR A 25 -2.214 -3.931 4.154 1.00 0.00 N ATOM 412 CA THR A 25 -2.849 -4.845 5.064 1.00 0.00 C ATOM 413 C THR A 25 -1.860 -5.311 6.131 1.00 0.00 C ATOM 414 O THR A 25 -0.662 -5.546 5.851 1.00 0.00 O ATOM 415 CB THR A 25 -3.476 -6.059 4.314 1.00 0.00 C ATOM 416 OG1 THR A 25 -4.211 -6.901 5.215 1.00 0.00 O ATOM 417 CG2 THR A 25 -2.421 -6.875 3.568 1.00 0.00 C ATOM 0 H THR A 25 -2.138 -4.279 3.198 1.00 0.00 H new ATOM 0 HA THR A 25 -3.663 -4.314 5.557 1.00 0.00 H new ATOM 0 HB THR A 25 -4.167 -5.653 3.575 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.595 -7.654 4.719 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.901 -7.711 3.059 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.923 -6.241 2.834 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.686 -7.255 4.278 1.00 0.00 H new ATOM 425 N GLU A 26 -2.339 -5.382 7.337 1.00 0.00 N ATOM 426 CA GLU A 26 -1.559 -5.788 8.456 1.00 0.00 C ATOM 427 C GLU A 26 -2.371 -6.779 9.234 1.00 0.00 C ATOM 428 O GLU A 26 -2.242 -7.980 8.973 1.00 0.00 O ATOM 429 CB GLU A 26 -1.194 -4.572 9.312 1.00 0.00 C ATOM 430 CG GLU A 26 -0.347 -3.545 8.574 1.00 0.00 C ATOM 431 CD GLU A 26 -0.216 -2.266 9.324 1.00 0.00 C ATOM 432 OE1 GLU A 26 -1.113 -1.420 9.229 1.00 0.00 O ATOM 433 OE2 GLU A 26 0.790 -2.063 10.028 1.00 0.00 O ATOM 434 OXT GLU A 26 -3.199 -6.372 10.059 1.00 0.00 O ATOM 0 H GLU A 26 -3.305 -5.153 7.570 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.624 -6.247 8.136 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.110 -4.094 9.660 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.654 -4.909 10.197 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.645 -3.959 8.394 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.791 -3.346 7.599 1.00 0.00 H new TER 441 GLU A 26