USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 hydrogens (24 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 NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 HIS C :(H bumps) USER MOD NoAdj-H: A 5 MMO H2 : A 5 MMO N : A 4 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 156:sc=0.000134 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 3 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.082) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.581 4.323 -1.272 1.00 75.14 N ATOM 2 CA CYS A 1 1.437 4.299 -0.367 1.00 75.11 C ATOM 3 C CYS A 1 0.168 3.887 -1.105 1.00 1.12 C ATOM 4 O CYS A 1 -0.311 4.603 -1.985 1.00 1.34 O ATOM 5 CB CYS A 1 1.243 5.673 0.279 1.00 15.24 C ATOM 6 SG CYS A 1 2.497 6.090 1.534 1.00 31.11 S ATOM 0 H3 CYS A 1 3.308 4.965 -0.896 1.00 75.14 H new ATOM 0 HA CYS A 1 1.637 3.564 0.412 1.00 75.11 H new ATOM 0 HB2 CYS A 1 1.258 6.434 -0.501 1.00 15.24 H new ATOM 0 HB3 CYS A 1 0.256 5.709 0.741 1.00 15.24 H new ATOM 10 N THR A 2 -0.375 2.732 -0.739 1.00 33.33 N ATOM 11 CA THR A 2 -1.589 2.224 -1.367 1.00 62.14 C ATOM 12 C THR A 2 -2.832 2.709 -0.630 1.00 40.25 C ATOM 13 O THR A 2 -2.734 3.370 0.404 1.00 45.03 O ATOM 14 CB THR A 2 -1.596 0.684 -1.409 1.00 62.23 C ATOM 15 OG1 THR A 2 -0.810 0.160 -0.332 1.00 23.21 O ATOM 16 CG2 THR A 2 -1.053 0.175 -2.736 1.00 1.43 C ATOM 0 H THR A 2 0.006 2.129 -0.010 1.00 33.33 H new ATOM 0 HA THR A 2 -1.603 2.607 -2.387 1.00 62.14 H new ATOM 0 HB THR A 2 -2.627 0.345 -1.304 1.00 62.23 H new ATOM 0 HG1 THR A 2 -0.821 -0.819 -0.365 1.00 23.21 H new ATOM 0 HG21 THR A 2 -1.068 -0.915 -2.741 1.00 1.43 H new ATOM 0 HG22 THR A 2 -1.672 0.550 -3.551 1.00 1.43 H new ATOM 0 HG23 THR A 2 -0.029 0.524 -2.868 1.00 1.43 H new ATOM 24 N HIS A 3 -4.000 2.373 -1.168 1.00 4.54 N ATOM 25 CA HIS A 3 -5.264 2.774 -0.561 1.00 61.23 C ATOM 26 C HIS A 3 -6.410 1.896 -1.058 1.00 12.52 C ATOM 27 O HIS A 3 -6.509 1.608 -2.251 1.00 32.15 O ATOM 28 CB HIS A 3 -5.560 4.242 -0.868 1.00 13.12 C ATOM 29 CG HIS A 3 -6.316 4.940 0.220 1.00 23.24 C ATOM 30 ND1 HIS A 3 -6.710 6.261 0.136 1.00 14.34 N ATOM 31 CD2 HIS A 3 -6.755 4.496 1.421 1.00 34.41 C ATOM 32 CE1 HIS A 3 -7.354 6.596 1.237 1.00 54.42 C ATOM 33 NE2 HIS A 3 -7.395 5.543 2.035 1.00 5.34 N ATOM 0 H HIS A 3 -4.097 1.824 -2.022 1.00 4.54 H new ATOM 0 HA HIS A 3 -5.175 2.648 0.518 1.00 61.23 H new ATOM 0 HB2 HIS A 3 -4.620 4.766 -1.039 1.00 13.12 H new ATOM 0 HB3 HIS A 3 -6.132 4.303 -1.794 1.00 13.12 H new ATOM 0 HD2 HIS A 3 -6.625 3.502 1.822 1.00 34.41 H new ATOM 0 HE1 HIS A 3 -7.777 7.567 1.451 1.00 54.42 H new ATOM 0 HE2 HIS A 3 -7.831 5.514 2.957 1.00 5.34 H new HETATM 40 N DPN A 4 -7.271 1.476 -0.140 1.00 52.53 N HETATM 41 CA DPN A 4 -8.408 0.633 -0.485 1.00 50.14 C HETATM 42 C DPN A 4 -8.522 -0.548 0.475 1.00 33.50 C HETATM 43 O DPN A 4 -9.409 -0.584 1.327 1.00 24.42 O HETATM 44 CB DPN A 4 -9.702 1.451 -0.463 1.00 33.55 C HETATM 45 CG DPN A 4 -10.081 2.009 -1.803 1.00 22.41 C HETATM 46 CD1 DPN A 4 -11.268 1.635 -2.414 1.00 61.44 C HETATM 47 CD2 DPN A 4 -9.252 2.907 -2.456 1.00 53.01 C HETATM 48 CE1 DPN A 4 -11.620 2.148 -3.650 1.00 74.04 C HETATM 49 CE2 DPN A 4 -9.599 3.421 -3.690 1.00 13.24 C HETATM 50 CZ DPN A 4 -10.784 3.042 -4.288 1.00 41.32 C HETATM 0 HZ DPN A 4 -11.059 3.448 -5.262 1.00 41.32 H new HETATM 0 HE2 DPN A 4 -8.937 4.126 -4.192 1.00 13.24 H new HETATM 0 HE1 DPN A 4 -12.556 1.846 -4.119 1.00 74.04 H new HETATM 0 HD2 DPN A 4 -8.315 3.211 -1.990 1.00 53.01 H new HETATM 0 HD1 DPN A 4 -11.932 0.929 -1.915 1.00 61.44 H new HETATM 0 HB3 DPN A 4 -10.514 0.822 -0.098 1.00 33.55 H new HETATM 0 HB2 DPN A 4 -9.591 2.272 0.245 1.00 33.55 H new HETATM 0 HA DPN A 4 -8.249 0.245 -1.491 1.00 50.14 H new HETATM 0 H DPN A 4 -6.680 1.235 0.656 1.00 52.53 H new HETATM 60 N MMO A 5 -7.617 -1.509 0.331 1.00 63.41 N HETATM 61 CA MMO A 5 -7.615 -2.690 1.186 1.00 33.51 C HETATM 62 C MMO A 5 -6.241 -2.903 1.817 1.00 65.13 C HETATM 63 O MMO A 5 -5.324 -3.410 1.173 1.00 12.22 O HETATM 64 CB MMO A 5 -8.015 -3.929 0.381 1.00 40.22 C HETATM 65 CG MMO A 5 -9.498 -3.992 0.059 1.00 31.34 C HETATM 66 CD MMO A 5 -9.860 -5.291 -0.647 1.00 22.20 C HETATM 67 NE MMO A 5 -11.203 -5.246 -1.221 1.00 33.14 N HETATM 68 CZ MMO A 5 -11.879 -6.326 -1.591 1.00 20.31 C HETATM 69 NH2 MMO A 5 -11.343 -7.531 -1.448 1.00 33.24 N HETATM 70 NH1 MMO A 5 -13.096 -6.205 -2.106 1.00 31.34 N HETATM 71 CN MMO A 5 -6.593 -1.380 -0.715 1.00 1.34 C HETATM 0 HH22 MMO A 5 -11.866 -8.359 -1.734 1.00 33.24 H new HETATM 0 HH21 MMO A 5 -10.408 -7.630 -1.052 1.00 33.24 H new HETATM 0 HH11 MMO A 5 -13.464 -7.129 -2.332 1.00 31.34 H new HETATM 0 HCG2 MMO A 5 -10.075 -3.904 0.979 1.00 31.34 H new HETATM 0 HCG1 MMO A 5 -9.771 -3.146 -0.571 1.00 31.34 H new HETATM 0 HCD2 MMO A 5 -9.135 -5.489 -1.436 1.00 22.20 H new HETATM 0 HCD1 MMO A 5 -9.795 -6.118 0.060 1.00 22.20 H new HETATM 0 HCB2 MMO A 5 -7.449 -3.946 -0.550 1.00 40.22 H new HETATM 0 HCB1 MMO A 5 -7.735 -4.822 0.940 1.00 40.22 H new HETATM 0 HE MMO A 5 -11.645 -4.335 -1.344 1.00 33.14 H new HETATM 0 HC3 MMO A 5 -5.604 -1.382 -0.258 1.00 1.34 H new HETATM 0 HC2 MMO A 5 -6.674 -2.217 -1.409 1.00 1.34 H new HETATM 0 HC1 MMO A 5 -6.741 -0.445 -1.256 1.00 1.34 H new HETATM 0 HA MMO A 5 -8.341 -2.532 1.983 1.00 33.51 H new ATOM 87 N TRP A 6 -6.110 -2.511 3.080 1.00 30.12 N ATOM 88 CA TRP A 6 -4.849 -2.658 3.796 1.00 70.02 C ATOM 89 C TRP A 6 -3.726 -1.918 3.080 1.00 40.44 C ATOM 90 O TRP A 6 -2.853 -2.520 2.454 1.00 65.41 O ATOM 91 CB TRP A 6 -4.491 -4.137 3.943 1.00 23.43 C ATOM 92 CG TRP A 6 -5.351 -4.863 4.933 1.00 43.11 C ATOM 93 CD1 TRP A 6 -5.233 -4.837 6.292 1.00 64.15 C ATOM 94 CD2 TRP A 6 -6.459 -5.720 4.639 1.00 71.10 C ATOM 95 NE1 TRP A 6 -6.202 -5.629 6.863 1.00 5.11 N ATOM 96 CE2 TRP A 6 -6.966 -6.180 5.870 1.00 60.05 C ATOM 97 CE3 TRP A 6 -7.072 -6.143 3.457 1.00 10.14 C ATOM 98 CZ2 TRP A 6 -8.057 -7.043 5.947 1.00 14.21 C ATOM 99 CZ3 TRP A 6 -8.153 -7.000 3.536 1.00 51.42 C ATOM 100 CH2 TRP A 6 -8.638 -7.441 4.774 1.00 4.12 C ATOM 0 H TRP A 6 -6.860 -2.090 3.628 1.00 30.12 H new ATOM 0 HA TRP A 6 -4.971 -2.221 4.787 1.00 70.02 H new ATOM 0 HB2 TRP A 6 -4.580 -4.623 2.971 1.00 23.43 H new ATOM 0 HB3 TRP A 6 -3.448 -4.222 4.248 1.00 23.43 H new ATOM 0 HD1 TRP A 6 -4.489 -4.277 6.839 1.00 64.15 H new ATOM 0 HE1 TRP A 6 -6.330 -5.781 7.863 1.00 5.11 H new ATOM 0 HE3 TRP A 6 -6.707 -5.806 2.498 1.00 10.14 H new ATOM 0 HZ2 TRP A 6 -8.431 -7.386 6.900 1.00 14.21 H new ATOM 0 HZ3 TRP A 6 -8.632 -7.335 2.628 1.00 51.42 H new ATOM 0 HH2 TRP A 6 -9.487 -8.108 4.803 1.00 4.12 H new ATOM 110 N PRO A 7 -3.744 -0.580 3.173 1.00 23.14 N ATOM 111 CA PRO A 7 -2.732 0.270 2.539 1.00 1.54 C ATOM 112 C PRO A 7 -1.367 0.146 3.208 1.00 14.41 C ATOM 113 O PRO A 7 -1.272 0.056 4.432 1.00 31.01 O ATOM 114 CB PRO A 7 -3.290 1.685 2.723 1.00 60.32 C ATOM 115 CG PRO A 7 -4.168 1.590 3.924 1.00 12.45 C ATOM 116 CD PRO A 7 -4.753 0.205 3.901 1.00 54.05 C ATOM 0 HA PRO A 7 -2.564 -0.006 1.498 1.00 1.54 H new ATOM 0 HB2 PRO A 7 -2.490 2.410 2.873 1.00 60.32 H new ATOM 0 HB3 PRO A 7 -3.852 2.007 1.846 1.00 60.32 H new ATOM 0 HG2 PRO A 7 -3.598 1.758 4.838 1.00 12.45 H new ATOM 0 HG3 PRO A 7 -4.953 2.346 3.894 1.00 12.45 H new ATOM 0 HD2 PRO A 7 -4.912 -0.181 4.908 1.00 54.05 H new ATOM 0 HD3 PRO A 7 -5.719 0.185 3.396 1.00 54.05 H new ATOM 121 N ILE A 8 -0.314 0.140 2.398 1.00 2.22 N ATOM 122 CA ILE A 8 1.045 0.027 2.912 1.00 60.24 C ATOM 123 C ILE A 8 1.948 1.103 2.320 1.00 54.41 C ATOM 124 O ILE A 8 1.876 1.404 1.129 1.00 71.04 O ATOM 125 CB ILE A 8 1.648 -1.357 2.609 1.00 74.30 C ATOM 126 CG1 ILE A 8 0.665 -2.463 3.000 1.00 23.03 C ATOM 127 CG2 ILE A 8 2.968 -1.531 3.345 1.00 71.21 C ATOM 128 CD1 ILE A 8 0.246 -2.414 4.452 1.00 62.41 C ATOM 0 H ILE A 8 -0.376 0.212 1.382 1.00 2.22 H new ATOM 0 HA ILE A 8 0.986 0.160 3.992 1.00 60.24 H new ATOM 0 HB ILE A 8 1.838 -1.428 1.538 1.00 74.30 H new ATOM 0 HG12 ILE A 8 -0.222 -2.388 2.372 1.00 23.03 H new ATOM 0 HG13 ILE A 8 1.120 -3.432 2.794 1.00 23.03 H new ATOM 0 HG21 ILE A 8 3.383 -2.514 3.121 1.00 71.21 H new ATOM 0 HG22 ILE A 8 3.668 -0.760 3.023 1.00 71.21 H new ATOM 0 HG23 ILE A 8 2.800 -1.444 4.418 1.00 71.21 H new ATOM 0 HD11 ILE A 8 -0.451 -3.227 4.657 1.00 62.41 H new ATOM 0 HD12 ILE A 8 1.125 -2.520 5.088 1.00 62.41 H new ATOM 0 HD13 ILE A 8 -0.239 -1.460 4.659 1.00 62.41 H new ATOM 139 N CYS A 9 2.802 1.679 3.160 1.00 40.34 N ATOM 140 CA CYS A 9 3.720 2.724 2.721 1.00 33.32 C ATOM 141 C CYS A 9 5.156 2.206 2.696 1.00 35.41 C ATOM 142 O CYS A 9 5.640 1.634 3.673 1.00 1.32 O ATOM 143 CB CYS A 9 3.623 3.940 3.642 1.00 14.31 C ATOM 144 SG CYS A 9 2.230 5.052 3.259 1.00 22.43 S ATOM 0 H CYS A 9 2.877 1.440 4.149 1.00 40.34 H new ATOM 0 HA CYS A 9 3.438 3.020 1.711 1.00 33.32 H new ATOM 0 HB2 CYS A 9 3.527 3.596 4.672 1.00 14.31 H new ATOM 0 HB3 CYS A 9 4.553 4.505 3.580 1.00 14.31 H new ATOM 148 N PHE A 10 5.833 2.411 1.571 1.00 52.41 N ATOM 149 CA PHE A 10 7.213 1.966 1.416 1.00 53.43 C ATOM 150 C PHE A 10 8.174 3.151 1.444 1.00 22.13 C ATOM 151 O PHE A 10 7.788 4.300 1.227 1.00 1.12 O ATOM 152 CB PHE A 10 7.378 1.190 0.108 1.00 2.15 C ATOM 153 CG PHE A 10 7.109 -0.281 0.246 1.00 31.44 C ATOM 154 CD1 PHE A 10 8.134 -1.203 0.101 1.00 24.13 C ATOM 155 CD2 PHE A 10 5.834 -0.743 0.521 1.00 4.20 C ATOM 156 CE1 PHE A 10 7.890 -2.557 0.226 1.00 4.03 C ATOM 157 CE2 PHE A 10 5.582 -2.095 0.648 1.00 73.31 C ATOM 158 CZ PHE A 10 6.613 -3.004 0.500 1.00 2.02 C ATOM 0 H PHE A 10 5.448 2.883 0.753 1.00 52.41 H new ATOM 0 HA PHE A 10 7.452 1.309 2.252 1.00 53.43 H new ATOM 0 HB2 PHE A 10 6.703 1.606 -0.640 1.00 2.15 H new ATOM 0 HB3 PHE A 10 8.393 1.332 -0.264 1.00 2.15 H new ATOM 0 HD1 PHE A 10 9.135 -0.859 -0.112 1.00 24.13 H new ATOM 0 HD2 PHE A 10 5.025 -0.037 0.638 1.00 4.20 H new ATOM 0 HE1 PHE A 10 8.697 -3.265 0.110 1.00 4.03 H new ATOM 0 HE2 PHE A 10 4.582 -2.441 0.862 1.00 73.31 H new ATOM 0 HZ PHE A 10 6.420 -4.062 0.599 1.00 2.02 H new ATOM 167 N PRO A 11 9.456 2.868 1.715 1.00 33.22 N ATOM 168 CA PRO A 11 10.498 3.895 1.775 1.00 43.34 C ATOM 169 C PRO A 11 10.817 4.480 0.404 1.00 63.03 C ATOM 170 O PRO A 11 11.345 5.587 0.299 1.00 4.43 O ATOM 171 CB PRO A 11 11.710 3.140 2.330 1.00 43.32 C ATOM 172 CG PRO A 11 11.477 1.720 1.948 1.00 43.30 C ATOM 173 CD PRO A 11 9.987 1.520 1.985 1.00 15.54 C ATOM 0 HA PRO A 11 10.194 4.747 2.383 1.00 43.34 H new ATOM 0 HB2 PRO A 11 12.640 3.517 1.905 1.00 43.32 H new ATOM 0 HB3 PRO A 11 11.785 3.252 3.412 1.00 43.32 H new ATOM 0 HG2 PRO A 11 11.874 1.513 0.954 1.00 43.30 H new ATOM 0 HG3 PRO A 11 11.979 1.043 2.639 1.00 43.30 H new ATOM 0 HD2 PRO A 11 9.659 0.801 1.234 1.00 15.54 H new ATOM 0 HD3 PRO A 11 9.656 1.144 2.953 1.00 15.54 H new ATOM 178 N ASP A 12 10.493 3.732 -0.643 1.00 72.42 N ATOM 179 CA ASP A 12 10.744 4.176 -2.008 1.00 64.32 C ATOM 180 C ASP A 12 9.707 5.209 -2.443 1.00 75.50 C ATOM 181 O ASP A 12 10.047 6.237 -3.027 1.00 73.33 O ATOM 182 CB ASP A 12 10.726 2.984 -2.968 1.00 14.14 C ATOM 183 CG ASP A 12 11.325 3.319 -4.318 1.00 34.32 C ATOM 184 OD1 ASP A 12 11.677 2.379 -5.062 1.00 11.31 O ATOM 185 OD2 ASP A 12 11.444 4.523 -4.633 1.00 14.10 O ATOM 0 H ASP A 12 10.055 2.813 -0.573 1.00 72.42 H new ATOM 0 HA ASP A 12 11.730 4.641 -2.036 1.00 64.32 H new ATOM 0 HB2 ASP A 12 11.278 2.156 -2.524 1.00 14.14 H new ATOM 0 HB3 ASP A 12 9.699 2.646 -3.103 1.00 14.14 H new ATOM 189 N GLY A 13 8.440 4.926 -2.153 1.00 34.44 N ATOM 190 CA GLY A 13 7.373 5.838 -2.522 1.00 15.22 C ATOM 191 C GLY A 13 6.131 5.115 -3.001 1.00 21.14 C ATOM 192 O GLY A 13 5.618 5.401 -4.084 1.00 43.23 O ATOM 0 H GLY A 13 8.134 4.082 -1.669 1.00 34.44 H new ATOM 0 HA2 GLY A 13 7.119 6.461 -1.664 1.00 15.22 H new ATOM 0 HA3 GLY A 13 7.726 6.506 -3.307 1.00 15.22 H new ATOM 196 N ARG A 14 5.649 4.176 -2.196 1.00 64.21 N ATOM 197 CA ARG A 14 4.460 3.409 -2.546 1.00 21.33 C ATOM 198 C ARG A 14 3.485 3.349 -1.373 1.00 22.02 C ATOM 199 O ARG A 14 3.590 2.477 -0.510 1.00 25.50 O ATOM 200 CB ARG A 14 4.849 1.990 -2.971 1.00 41.11 C ATOM 201 CG ARG A 14 5.145 1.860 -4.456 1.00 61.30 C ATOM 202 CD ARG A 14 6.597 2.193 -4.766 1.00 24.12 C ATOM 203 NE ARG A 14 7.486 1.067 -4.497 1.00 60.31 N ATOM 204 CZ ARG A 14 7.654 0.046 -5.331 1.00 45.21 C ATOM 205 NH1 ARG A 14 6.995 0.010 -6.480 1.00 71.52 N ATOM 206 NH2 ARG A 14 8.482 -0.942 -5.014 1.00 34.12 N ATOM 0 H ARG A 14 6.063 3.928 -1.297 1.00 64.21 H new ATOM 0 HA ARG A 14 3.968 3.910 -3.380 1.00 21.33 H new ATOM 0 HB2 ARG A 14 5.727 1.678 -2.405 1.00 41.11 H new ATOM 0 HB3 ARG A 14 4.041 1.307 -2.709 1.00 41.11 H new ATOM 0 HG2 ARG A 14 4.925 0.844 -4.784 1.00 61.30 H new ATOM 0 HG3 ARG A 14 4.490 2.525 -5.018 1.00 61.30 H new ATOM 0 HD2 ARG A 14 6.687 2.484 -5.813 1.00 24.12 H new ATOM 0 HD3 ARG A 14 6.908 3.051 -4.169 1.00 24.12 H new ATOM 0 HE ARG A 14 8.007 1.064 -3.620 1.00 60.31 H new ATOM 0 HH11 ARG A 14 6.357 0.767 -6.726 1.00 71.52 H new ATOM 0 HH12 ARG A 14 7.126 -0.775 -7.118 1.00 71.52 H new ATOM 0 HH21 ARG A 14 8.990 -0.918 -4.130 1.00 34.12 H new ATOM 0 HH22 ARG A 14 8.610 -1.725 -5.655 1.00 34.12 H new TER 217 ARG A 14