USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 160:sc= -1.03 USER MOD Single : A 3 HIS : no HD1:sc= -0.316 X(o=-0.32,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.465 4.080 -2.026 1.00 53.11 N ATOM 2 CA CYS A 1 1.538 3.760 -0.946 1.00 65.12 C ATOM 3 C CYS A 1 0.199 3.287 -1.504 1.00 44.21 C ATOM 4 O CYS A 1 -0.357 3.898 -2.416 1.00 2.34 O ATOM 5 CB CYS A 1 1.325 4.982 -0.048 1.00 34.34 C ATOM 6 SG CYS A 1 1.060 4.575 1.708 1.00 42.34 S ATOM 0 H3 CYS A 1 3.369 4.400 -1.624 1.00 53.11 H new ATOM 0 HA CYS A 1 1.972 2.954 -0.354 1.00 65.12 H new ATOM 0 HB2 CYS A 1 2.192 5.637 -0.132 1.00 34.34 H new ATOM 0 HB3 CYS A 1 0.465 5.543 -0.414 1.00 34.34 H new ATOM 10 N THR A 2 -0.314 2.193 -0.947 1.00 21.53 N ATOM 11 CA THR A 2 -1.587 1.636 -1.389 1.00 62.22 C ATOM 12 C THR A 2 -2.750 2.234 -0.603 1.00 34.40 C ATOM 13 O THR A 2 -2.600 2.605 0.561 1.00 72.44 O ATOM 14 CB THR A 2 -1.612 0.103 -1.238 1.00 42.15 C ATOM 15 OG1 THR A 2 -1.356 -0.256 0.125 1.00 20.32 O ATOM 16 CG2 THR A 2 -0.579 -0.547 -2.143 1.00 51.22 C ATOM 0 H THR A 2 0.133 1.676 -0.190 1.00 21.53 H new ATOM 0 HA THR A 2 -1.696 1.890 -2.443 1.00 62.22 H new ATOM 0 HB THR A 2 -2.600 -0.255 -1.529 1.00 42.15 H new ATOM 0 HG1 THR A 2 -1.680 -1.166 0.290 1.00 20.32 H new ATOM 0 HG21 THR A 2 -0.616 -1.629 -2.019 1.00 51.22 H new ATOM 0 HG22 THR A 2 -0.794 -0.294 -3.181 1.00 51.22 H new ATOM 0 HG23 THR A 2 0.415 -0.185 -1.879 1.00 51.22 H new ATOM 24 N HIS A 3 -3.908 2.323 -1.249 1.00 3.52 N ATOM 25 CA HIS A 3 -5.098 2.873 -0.609 1.00 52.13 C ATOM 26 C HIS A 3 -6.343 2.090 -1.011 1.00 23.42 C ATOM 27 O HIS A 3 -6.588 1.861 -2.197 1.00 65.52 O ATOM 28 CB HIS A 3 -5.266 4.348 -0.981 1.00 50.21 C ATOM 29 CG HIS A 3 -5.558 5.232 0.192 1.00 72.21 C ATOM 30 ND1 HIS A 3 -5.322 6.590 0.189 1.00 14.23 N ATOM 31 CD2 HIS A 3 -6.071 4.944 1.412 1.00 0.54 C ATOM 32 CE1 HIS A 3 -5.676 7.100 1.353 1.00 70.33 C ATOM 33 NE2 HIS A 3 -6.134 6.122 2.115 1.00 13.42 N ATOM 0 H HIS A 3 -4.048 2.022 -2.213 1.00 3.52 H new ATOM 0 HA HIS A 3 -4.972 2.789 0.470 1.00 52.13 H new ATOM 0 HB2 HIS A 3 -4.357 4.697 -1.471 1.00 50.21 H new ATOM 0 HB3 HIS A 3 -6.074 4.442 -1.706 1.00 50.21 H new ATOM 0 HD2 HIS A 3 -6.374 3.970 1.766 1.00 0.54 H new ATOM 0 HE1 HIS A 3 -5.604 8.140 1.635 1.00 70.33 H new ATOM 0 HE2 HIS A 3 -6.478 6.225 3.070 1.00 13.42 H new ATOM 87 N TRP A 6 -6.006 -2.612 2.986 1.00 74.25 N ATOM 88 CA TRP A 6 -4.712 -2.838 3.623 1.00 13.14 C ATOM 89 C TRP A 6 -3.649 -1.913 3.042 1.00 4.43 C ATOM 90 O TRP A 6 -2.787 -2.328 2.268 1.00 1.33 O ATOM 91 CB TRP A 6 -4.285 -4.296 3.454 1.00 31.20 C ATOM 92 CG TRP A 6 -4.687 -5.173 4.600 1.00 43.24 C ATOM 93 CD1 TRP A 6 -3.977 -5.401 5.744 1.00 61.54 C ATOM 94 CD2 TRP A 6 -5.894 -5.935 4.715 1.00 15.33 C ATOM 95 NE1 TRP A 6 -4.668 -6.262 6.564 1.00 2.45 N ATOM 96 CE2 TRP A 6 -5.848 -6.604 5.953 1.00 13.33 C ATOM 97 CE3 TRP A 6 -7.006 -6.118 3.891 1.00 72.04 C ATOM 98 CZ2 TRP A 6 -6.872 -7.441 6.386 1.00 43.32 C ATOM 99 CZ3 TRP A 6 -8.023 -6.950 4.320 1.00 63.40 C ATOM 100 CH2 TRP A 6 -7.953 -7.602 5.560 1.00 32.42 C ATOM 0 HA TRP A 6 -4.815 -2.618 4.686 1.00 13.14 H new ATOM 0 HB2 TRP A 6 -4.720 -4.690 2.535 1.00 31.20 H new ATOM 0 HB3 TRP A 6 -3.202 -4.338 3.337 1.00 31.20 H new ATOM 0 HD1 TRP A 6 -3.014 -4.968 5.971 1.00 61.54 H new ATOM 0 HE1 TRP A 6 -4.355 -6.592 7.477 1.00 2.45 H new ATOM 0 HE3 TRP A 6 -7.070 -5.619 2.936 1.00 72.04 H new ATOM 0 HZ2 TRP A 6 -6.816 -7.946 7.339 1.00 43.32 H new ATOM 0 HZ3 TRP A 6 -8.887 -7.101 3.689 1.00 63.40 H new ATOM 0 HH2 TRP A 6 -8.766 -8.242 5.869 1.00 32.42 H new ATOM 110 N PRO A 7 -3.710 -0.627 3.420 1.00 72.03 N ATOM 111 CA PRO A 7 -2.760 0.384 2.947 1.00 51.11 C ATOM 112 C PRO A 7 -1.363 0.179 3.522 1.00 52.45 C ATOM 113 O PRO A 7 -1.197 0.017 4.732 1.00 10.31 O ATOM 114 CB PRO A 7 -3.359 1.699 3.454 1.00 21.14 C ATOM 115 CG PRO A 7 -4.178 1.311 4.638 1.00 34.22 C ATOM 116 CD PRO A 7 -4.714 -0.062 4.340 1.00 15.13 C ATOM 0 HA PRO A 7 -2.631 0.348 1.865 1.00 51.11 H new ATOM 0 HB2 PRO A 7 -2.579 2.410 3.728 1.00 21.14 H new ATOM 0 HB3 PRO A 7 -3.971 2.176 2.689 1.00 21.14 H new ATOM 0 HG2 PRO A 7 -3.574 1.305 5.545 1.00 34.22 H new ATOM 0 HG3 PRO A 7 -4.990 2.020 4.800 1.00 34.22 H new ATOM 0 HD2 PRO A 7 -4.812 -0.661 5.246 1.00 15.13 H new ATOM 0 HD3 PRO A 7 -5.701 -0.017 3.880 1.00 15.13 H new ATOM 121 N ILE A 8 -0.362 0.189 2.649 1.00 61.23 N ATOM 122 CA ILE A 8 1.021 0.006 3.072 1.00 0.02 C ATOM 123 C ILE A 8 1.920 1.094 2.496 1.00 1.34 C ATOM 124 O ILE A 8 1.869 1.390 1.301 1.00 22.43 O ATOM 125 CB ILE A 8 1.563 -1.370 2.646 1.00 34.55 C ATOM 126 CG1 ILE A 8 3.025 -1.521 3.068 1.00 73.35 C ATOM 127 CG2 ILE A 8 1.420 -1.554 1.143 1.00 5.24 C ATOM 128 CD1 ILE A 8 3.637 -2.848 2.671 1.00 3.00 C ATOM 0 H ILE A 8 -0.482 0.322 1.645 1.00 61.23 H new ATOM 0 HA ILE A 8 1.029 0.069 4.160 1.00 0.02 H new ATOM 0 HB ILE A 8 0.979 -2.143 3.145 1.00 34.55 H new ATOM 0 HG12 ILE A 8 3.608 -0.714 2.624 1.00 73.35 H new ATOM 0 HG13 ILE A 8 3.096 -1.407 4.150 1.00 73.35 H new ATOM 0 HG21 ILE A 8 1.808 -2.532 0.858 1.00 5.24 H new ATOM 0 HG22 ILE A 8 0.368 -1.486 0.867 1.00 5.24 H new ATOM 0 HG23 ILE A 8 1.982 -0.776 0.626 1.00 5.24 H new ATOM 0 HD11 ILE A 8 4.675 -2.884 3.003 1.00 3.00 H new ATOM 0 HD12 ILE A 8 3.079 -3.660 3.137 1.00 3.00 H new ATOM 0 HD13 ILE A 8 3.599 -2.957 1.587 1.00 3.00 H new ATOM 139 N CYS A 9 2.747 1.686 3.351 1.00 5.40 N ATOM 140 CA CYS A 9 3.659 2.741 2.928 1.00 1.23 C ATOM 141 C CYS A 9 5.102 2.241 2.918 1.00 25.13 C ATOM 142 O CYS A 9 5.629 1.812 3.943 1.00 54.12 O ATOM 143 CB CYS A 9 3.536 3.954 3.852 1.00 1.01 C ATOM 144 SG CYS A 9 2.316 5.189 3.301 1.00 71.11 S ATOM 0 H CYS A 9 2.804 1.452 4.342 1.00 5.40 H new ATOM 0 HA CYS A 9 3.387 3.036 1.915 1.00 1.23 H new ATOM 0 HB2 CYS A 9 3.264 3.611 4.850 1.00 1.01 H new ATOM 0 HB3 CYS A 9 4.511 4.434 3.935 1.00 1.01 H new ATOM 148 N PHE A 10 5.731 2.299 1.749 1.00 12.13 N ATOM 149 CA PHE A 10 7.113 1.852 1.603 1.00 40.55 C ATOM 150 C PHE A 10 8.066 3.042 1.526 1.00 24.21 C ATOM 151 O PHE A 10 7.669 4.169 1.231 1.00 60.40 O ATOM 152 CB PHE A 10 7.261 0.985 0.351 1.00 33.43 C ATOM 153 CG PHE A 10 6.962 -0.468 0.589 1.00 52.21 C ATOM 154 CD1 PHE A 10 7.615 -1.169 1.591 1.00 42.50 C ATOM 155 CD2 PHE A 10 6.028 -1.135 -0.189 1.00 51.40 C ATOM 156 CE1 PHE A 10 7.342 -2.505 1.815 1.00 23.34 C ATOM 157 CE2 PHE A 10 5.752 -2.470 0.028 1.00 63.13 C ATOM 158 CZ PHE A 10 6.410 -3.158 1.032 1.00 3.45 C ATOM 0 H PHE A 10 5.308 2.650 0.890 1.00 12.13 H new ATOM 0 HA PHE A 10 7.371 1.259 2.481 1.00 40.55 H new ATOM 0 HB2 PHE A 10 6.594 1.363 -0.424 1.00 33.43 H new ATOM 0 HB3 PHE A 10 8.278 1.081 -0.029 1.00 33.43 H new ATOM 0 HD1 PHE A 10 8.347 -0.664 2.205 1.00 42.50 H new ATOM 0 HD2 PHE A 10 5.510 -0.604 -0.974 1.00 51.40 H new ATOM 0 HE1 PHE A 10 7.857 -3.038 2.601 1.00 23.34 H new ATOM 0 HE2 PHE A 10 5.023 -2.977 -0.586 1.00 63.13 H new ATOM 0 HZ PHE A 10 6.196 -4.203 1.203 1.00 3.45 H new ATOM 167 N PRO A 11 9.354 2.786 1.800 1.00 43.45 N ATOM 168 CA PRO A 11 10.390 3.821 1.768 1.00 50.43 C ATOM 169 C PRO A 11 10.685 4.305 0.355 1.00 3.24 C ATOM 170 O PRO A 11 11.331 5.336 0.161 1.00 21.21 O ATOM 171 CB PRO A 11 11.614 3.118 2.360 1.00 65.43 C ATOM 172 CG PRO A 11 11.385 1.671 2.089 1.00 72.12 C ATOM 173 CD PRO A 11 9.898 1.466 2.160 1.00 64.33 C ATOM 0 HA PRO A 11 10.089 4.714 2.315 1.00 50.43 H new ATOM 0 HB2 PRO A 11 12.535 3.467 1.894 1.00 65.43 H new ATOM 0 HB3 PRO A 11 11.704 3.312 3.429 1.00 65.43 H new ATOM 0 HG2 PRO A 11 11.771 1.392 1.109 1.00 72.12 H new ATOM 0 HG3 PRO A 11 11.900 1.051 2.823 1.00 72.12 H new ATOM 0 HD2 PRO A 11 9.566 0.692 1.468 1.00 64.33 H new ATOM 0 HD3 PRO A 11 9.582 1.159 3.157 1.00 64.33 H new ATOM 178 N ASP A 12 10.206 3.555 -0.634 1.00 54.23 N ATOM 179 CA ASP A 12 10.417 3.910 -2.032 1.00 60.53 C ATOM 180 C ASP A 12 9.518 5.072 -2.441 1.00 60.02 C ATOM 181 O ASP A 12 9.866 5.858 -3.322 1.00 10.04 O ATOM 182 CB ASP A 12 10.150 2.701 -2.931 1.00 75.35 C ATOM 183 CG ASP A 12 8.848 2.002 -2.589 1.00 75.51 C ATOM 184 OD1 ASP A 12 8.898 0.811 -2.212 1.00 44.20 O ATOM 185 OD2 ASP A 12 7.783 2.643 -2.700 1.00 14.35 O ATOM 0 H ASP A 12 9.670 2.699 -0.492 1.00 54.23 H new ATOM 0 HA ASP A 12 11.455 4.220 -2.150 1.00 60.53 H new ATOM 0 HB2 ASP A 12 10.123 3.024 -3.972 1.00 75.35 H new ATOM 0 HB3 ASP A 12 10.974 1.994 -2.838 1.00 75.35 H new ATOM 189 N GLY A 13 8.362 5.175 -1.795 1.00 3.31 N ATOM 190 CA GLY A 13 7.430 6.244 -2.107 1.00 61.13 C ATOM 191 C GLY A 13 6.016 5.739 -2.305 1.00 45.35 C ATOM 192 O GLY A 13 5.058 6.352 -1.830 1.00 11.24 O ATOM 0 H GLY A 13 8.053 4.538 -1.061 1.00 3.31 H new ATOM 0 HA2 GLY A 13 7.441 6.978 -1.302 1.00 61.13 H new ATOM 0 HA3 GLY A 13 7.759 6.757 -3.011 1.00 61.13 H new ATOM 196 N ARG A 14 5.882 4.619 -3.010 1.00 2.14 N ATOM 197 CA ARG A 14 4.571 4.035 -3.271 1.00 34.05 C ATOM 198 C ARG A 14 3.782 3.864 -1.979 1.00 13.52 C ATOM 199 O ARG A 14 4.357 3.616 -0.917 1.00 4.24 O ATOM 200 CB ARG A 14 4.723 2.684 -3.974 1.00 62.24 C ATOM 201 CG ARG A 14 5.592 2.739 -5.218 1.00 4.14 C ATOM 202 CD ARG A 14 5.561 1.419 -5.977 1.00 12.50 C ATOM 203 NE ARG A 14 5.858 1.597 -7.395 1.00 10.34 N ATOM 204 CZ ARG A 14 6.022 0.588 -8.244 1.00 70.15 C ATOM 205 NH1 ARG A 14 5.920 -0.663 -7.818 1.00 62.24 N ATOM 206 NH2 ARG A 14 6.291 0.830 -9.522 1.00 44.02 N ATOM 0 H ARG A 14 6.663 4.099 -3.410 1.00 2.14 H new ATOM 0 HA ARG A 14 4.021 4.716 -3.921 1.00 34.05 H new ATOM 0 HB2 ARG A 14 5.150 1.966 -3.274 1.00 62.24 H new ATOM 0 HB3 ARG A 14 3.735 2.313 -4.247 1.00 62.24 H new ATOM 0 HG2 ARG A 14 5.248 3.543 -5.869 1.00 4.14 H new ATOM 0 HG3 ARG A 14 6.618 2.974 -4.936 1.00 4.14 H new ATOM 0 HD2 ARG A 14 6.284 0.732 -5.539 1.00 12.50 H new ATOM 0 HD3 ARG A 14 4.578 0.960 -5.867 1.00 12.50 H new ATOM 0 HE ARG A 14 5.944 2.548 -7.754 1.00 10.34 H new ATOM 0 HH11 ARG A 14 5.715 -0.853 -6.837 1.00 62.24 H new ATOM 0 HH12 ARG A 14 6.046 -1.436 -8.471 1.00 62.24 H new ATOM 0 HH21 ARG A 14 6.372 1.791 -9.853 1.00 44.02 H new ATOM 0 HH22 ARG A 14 6.417 0.054 -10.172 1.00 44.02 H new