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+ 152:sc= 0.605 (180deg=0.168) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0199 USER MOD Single : A 3 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.11) USER MOD Single : A 5 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.736 4.128 -1.931 1.00 25.02 N ATOM 2 CA CYS A 1 1.804 3.784 -0.863 1.00 35.22 C ATOM 3 C CYS A 1 0.442 3.400 -1.431 1.00 24.33 C ATOM 4 O CYS A 1 -0.068 4.049 -2.347 1.00 74.45 O ATOM 5 CB CYS A 1 1.654 4.956 0.107 1.00 41.23 C ATOM 6 SG CYS A 1 3.235 5.689 0.640 1.00 4.41 S ATOM 0 H3 CYS A 1 3.440 4.805 -1.573 1.00 25.02 H new ATOM 0 HA CYS A 1 2.207 2.926 -0.325 1.00 35.22 H new ATOM 0 HB2 CYS A 1 1.048 5.729 -0.366 1.00 41.23 H new ATOM 0 HB3 CYS A 1 1.108 4.617 0.987 1.00 41.23 H new ATOM 10 N THR A 2 -0.145 2.340 -0.884 1.00 15.41 N ATOM 11 CA THR A 2 -1.448 1.869 -1.337 1.00 64.42 C ATOM 12 C THR A 2 -2.574 2.536 -0.557 1.00 64.23 C ATOM 13 O THR A 2 -2.329 3.349 0.336 1.00 22.02 O ATOM 14 CB THR A 2 -1.572 0.340 -1.193 1.00 2.33 C ATOM 15 OG1 THR A 2 -0.310 -0.221 -0.812 1.00 5.15 O ATOM 16 CG2 THR A 2 -2.042 -0.289 -2.496 1.00 53.05 C ATOM 0 H THR A 2 0.262 1.791 -0.126 1.00 15.41 H new ATOM 0 HA THR A 2 -1.533 2.135 -2.391 1.00 64.42 H new ATOM 0 HB THR A 2 -2.310 0.128 -0.419 1.00 2.33 H new ATOM 0 HG1 THR A 2 -0.398 -1.193 -0.721 1.00 5.15 H new ATOM 0 HG21 THR A 2 -2.122 -1.369 -2.371 1.00 53.05 H new ATOM 0 HG22 THR A 2 -3.016 0.118 -2.766 1.00 53.05 H new ATOM 0 HG23 THR A 2 -1.325 -0.068 -3.286 1.00 53.05 H new ATOM 24 N HIS A 3 -3.811 2.186 -0.895 1.00 24.10 N ATOM 25 CA HIS A 3 -4.977 2.751 -0.225 1.00 20.01 C ATOM 26 C HIS A 3 -6.255 2.053 -0.678 1.00 45.32 C ATOM 27 O HIS A 3 -6.594 2.063 -1.862 1.00 14.55 O ATOM 28 CB HIS A 3 -5.075 4.251 -0.503 1.00 35.31 C ATOM 29 CG HIS A 3 -4.890 4.606 -1.947 1.00 65.14 C ATOM 30 ND1 HIS A 3 -3.683 5.014 -2.473 1.00 72.21 N ATOM 31 CD2 HIS A 3 -5.768 4.611 -2.977 1.00 55.04 C ATOM 32 CE1 HIS A 3 -3.828 5.256 -3.764 1.00 15.00 C ATOM 33 NE2 HIS A 3 -5.082 5.018 -4.095 1.00 32.13 N ATOM 0 H HIS A 3 -4.032 1.513 -1.629 1.00 24.10 H new ATOM 0 HA HIS A 3 -4.860 2.595 0.847 1.00 20.01 H new ATOM 0 HB2 HIS A 3 -6.049 4.611 -0.171 1.00 35.31 H new ATOM 0 HB3 HIS A 3 -4.323 4.772 0.090 1.00 35.31 H new ATOM 0 HD2 HIS A 3 -6.813 4.345 -2.929 1.00 55.04 H new ATOM 0 HE1 HIS A 3 -3.051 5.592 -4.435 1.00 15.00 H new ATOM 0 HE2 HIS A 3 -5.478 5.120 -5.029 1.00 32.13 H new HETATM 40 N DPN A 4 -6.961 1.446 0.269 1.00 33.50 N HETATM 41 CA DPN A 4 -8.202 0.742 -0.032 1.00 64.22 C HETATM 42 C DPN A 4 -8.237 -0.619 0.656 1.00 73.14 C HETATM 43 O DPN A 4 -8.958 -0.814 1.636 1.00 40.12 O HETATM 44 CB DPN A 4 -9.406 1.579 0.406 1.00 51.12 C HETATM 45 CG DPN A 4 -10.652 1.293 -0.383 1.00 52.14 C HETATM 46 CD1 DPN A 4 -11.224 0.031 -0.370 1.00 72.10 C HETATM 47 CD2 DPN A 4 -11.253 2.287 -1.137 1.00 2.34 C HETATM 48 CE1 DPN A 4 -12.370 -0.234 -1.093 1.00 13.01 C HETATM 49 CE2 DPN A 4 -12.399 2.029 -1.864 1.00 64.22 C HETATM 50 CZ DPN A 4 -12.958 0.766 -1.842 1.00 71.51 C HETATM 0 HZ DPN A 4 -13.862 0.559 -2.415 1.00 71.51 H new HETATM 0 HE2 DPN A 4 -12.861 2.821 -2.454 1.00 64.22 H new HETATM 0 HE1 DPN A 4 -12.810 -1.231 -1.073 1.00 13.01 H new HETATM 0 HD2 DPN A 4 -10.816 3.286 -1.157 1.00 2.34 H new HETATM 0 HD1 DPN A 4 -10.763 -0.763 0.218 1.00 72.10 H new HETATM 0 HB3 DPN A 4 -9.603 1.393 1.462 1.00 51.12 H new HETATM 0 HB2 DPN A 4 -9.158 2.636 0.309 1.00 51.12 H new HETATM 0 HA DPN A 4 -8.249 0.585 -1.110 1.00 64.22 H new HETATM 0 H DPN A 4 -6.261 1.011 0.871 1.00 33.50 H new HETATM 60 N MMO A 5 -7.454 -1.559 0.137 1.00 32.01 N HETATM 61 CA MMO A 5 -7.393 -2.902 0.700 1.00 75.14 C HETATM 62 C MMO A 5 -5.977 -3.236 1.159 1.00 22.44 C HETATM 63 O MMO A 5 -5.596 -4.404 1.230 1.00 61.32 O HETATM 64 CB MMO A 5 -7.865 -3.932 -0.330 1.00 72.20 C HETATM 65 CG MMO A 5 -8.308 -5.248 0.288 1.00 1.53 C HETATM 66 CD MMO A 5 -8.667 -6.269 -0.781 1.00 53.33 C HETATM 67 NE MMO A 5 -10.027 -6.084 -1.281 1.00 14.52 N HETATM 68 CZ MMO A 5 -10.602 -6.895 -2.161 1.00 24.13 C HETATM 69 NH2 MMO A 5 -9.942 -7.943 -2.633 1.00 5.14 N HETATM 70 NH1 MMO A 5 -11.843 -6.660 -2.570 1.00 75.54 N HETATM 71 CN MMO A 5 -6.625 -1.235 -1.035 1.00 1.21 C HETATM 0 HH22 MMO A 5 -10.387 -8.564 -3.309 1.00 5.14 H new HETATM 0 HH21 MMO A 5 -8.989 -8.129 -2.320 1.00 5.14 H new HETATM 0 HH11 MMO A 5 -12.122 -7.377 -3.240 1.00 75.54 H new HETATM 0 HCG2 MMO A 5 -7.511 -5.643 0.918 1.00 1.53 H new HETATM 0 HCG1 MMO A 5 -9.169 -5.077 0.934 1.00 1.53 H new HETATM 0 HCD2 MMO A 5 -7.963 -6.190 -1.609 1.00 53.33 H new HETATM 0 HCD1 MMO A 5 -8.565 -7.274 -0.371 1.00 53.33 H new HETATM 0 HCB2 MMO A 5 -8.693 -3.511 -0.900 1.00 72.20 H new HETATM 0 HCB1 MMO A 5 -7.057 -4.125 -1.036 1.00 72.20 H new HETATM 0 HE MMO A 5 -10.564 -5.289 -0.935 1.00 14.52 H new HETATM 0 HC3 MMO A 5 -5.573 -1.378 -0.787 1.00 1.21 H new HETATM 0 HC2 MMO A 5 -6.895 -1.889 -1.864 1.00 1.21 H new HETATM 0 HC1 MMO A 5 -6.792 -0.197 -1.323 1.00 1.21 H new HETATM 0 HA MMO A 5 -8.054 -2.936 1.566 1.00 75.14 H new ATOM 87 N TRP A 6 -5.201 -2.203 1.466 1.00 60.01 N ATOM 88 CA TRP A 6 -3.826 -2.387 1.918 1.00 30.14 C ATOM 89 C TRP A 6 -3.248 -1.081 2.449 1.00 53.14 C ATOM 90 O TRP A 6 -2.433 -0.425 1.801 1.00 14.12 O ATOM 91 CB TRP A 6 -2.959 -2.915 0.771 1.00 14.10 C ATOM 92 CG TRP A 6 -2.733 -4.394 0.830 1.00 23.23 C ATOM 93 CD1 TRP A 6 -2.065 -5.084 1.801 1.00 44.20 C ATOM 94 CD2 TRP A 6 -3.173 -5.367 -0.124 1.00 5.12 C ATOM 95 NE1 TRP A 6 -2.065 -6.427 1.508 1.00 32.11 N ATOM 96 CE2 TRP A 6 -2.738 -6.626 0.333 1.00 73.21 C ATOM 97 CE3 TRP A 6 -3.895 -5.296 -1.319 1.00 63.32 C ATOM 98 CZ2 TRP A 6 -3.001 -7.802 -0.366 1.00 60.12 C ATOM 99 CZ3 TRP A 6 -4.155 -6.463 -2.011 1.00 52.33 C ATOM 100 CH2 TRP A 6 -3.710 -7.703 -1.532 1.00 3.21 C ATOM 0 H TRP A 6 -5.500 -1.229 1.410 1.00 60.01 H new ATOM 0 HA TRP A 6 -3.829 -3.116 2.729 1.00 30.14 H new ATOM 0 HB2 TRP A 6 -3.433 -2.665 -0.178 1.00 14.10 H new ATOM 0 HB3 TRP A 6 -1.995 -2.406 0.790 1.00 14.10 H new ATOM 0 HD1 TRP A 6 -1.604 -4.640 2.671 1.00 44.20 H new ATOM 0 HE1 TRP A 6 -1.633 -7.157 2.075 1.00 32.11 H new ATOM 0 HE3 TRP A 6 -4.243 -4.345 -1.695 1.00 63.32 H new ATOM 0 HZ2 TRP A 6 -2.657 -8.758 -0.000 1.00 60.12 H new ATOM 0 HZ3 TRP A 6 -4.710 -6.419 -2.936 1.00 52.33 H new ATOM 0 HH2 TRP A 6 -3.931 -8.598 -2.095 1.00 3.21 H new ATOM 110 N PRO A 7 -3.676 -0.694 3.659 1.00 3.34 N ATOM 111 CA PRO A 7 -3.213 0.538 4.307 1.00 2.11 C ATOM 112 C PRO A 7 -1.755 0.449 4.745 1.00 0.32 C ATOM 113 O PRO A 7 -1.463 0.251 5.923 1.00 14.21 O ATOM 114 CB PRO A 7 -4.131 0.665 5.526 1.00 34.32 C ATOM 115 CG PRO A 7 -4.566 -0.728 5.820 1.00 34.32 C ATOM 116 CD PRO A 7 -4.648 -1.426 4.490 1.00 4.15 C ATOM 0 HA PRO A 7 -3.256 1.394 3.633 1.00 2.11 H new ATOM 0 HB2 PRO A 7 -3.604 1.102 6.374 1.00 34.32 H new ATOM 0 HB3 PRO A 7 -4.984 1.309 5.314 1.00 34.32 H new ATOM 0 HG2 PRO A 7 -3.856 -1.227 6.480 1.00 34.32 H new ATOM 0 HG3 PRO A 7 -5.532 -0.737 6.325 1.00 34.32 H new ATOM 0 HD2 PRO A 7 -4.390 -2.482 4.574 1.00 4.15 H new ATOM 0 HD3 PRO A 7 -5.653 -1.376 4.071 1.00 4.15 H new ATOM 121 N ILE A 8 -0.845 0.599 3.786 1.00 73.52 N ATOM 122 CA ILE A 8 0.582 0.538 4.075 1.00 62.01 C ATOM 123 C ILE A 8 1.376 1.410 3.108 1.00 60.32 C ATOM 124 O ILE A 8 0.968 1.619 1.966 1.00 42.10 O ATOM 125 CB ILE A 8 1.111 -0.906 3.998 1.00 64.43 C ATOM 126 CG1 ILE A 8 0.752 -1.532 2.648 1.00 74.43 C ATOM 127 CG2 ILE A 8 0.546 -1.737 5.140 1.00 60.24 C ATOM 128 CD1 ILE A 8 1.627 -2.710 2.278 1.00 55.32 C ATOM 0 H ILE A 8 -1.071 0.763 2.805 1.00 73.52 H new ATOM 0 HA ILE A 8 0.714 0.911 5.091 1.00 62.01 H new ATOM 0 HB ILE A 8 2.197 -0.886 4.091 1.00 64.43 H new ATOM 0 HG12 ILE A 8 -0.289 -1.856 2.672 1.00 74.43 H new ATOM 0 HG13 ILE A 8 0.832 -0.772 1.871 1.00 74.43 H new ATOM 0 HG21 ILE A 8 0.929 -2.755 5.073 1.00 60.24 H new ATOM 0 HG22 ILE A 8 0.846 -1.299 6.092 1.00 60.24 H new ATOM 0 HG23 ILE A 8 -0.542 -1.753 5.075 1.00 60.24 H new ATOM 0 HD11 ILE A 8 1.317 -3.104 1.310 1.00 55.32 H new ATOM 0 HD12 ILE A 8 2.667 -2.388 2.222 1.00 55.32 H new ATOM 0 HD13 ILE A 8 1.529 -3.488 3.035 1.00 55.32 H new ATOM 139 N CYS A 9 2.515 1.914 3.573 1.00 1.00 N ATOM 140 CA CYS A 9 3.368 2.762 2.749 1.00 40.41 C ATOM 141 C CYS A 9 4.791 2.211 2.693 1.00 43.24 C ATOM 142 O CYS A 9 5.323 1.737 3.695 1.00 74.22 O ATOM 143 CB CYS A 9 3.383 4.191 3.296 1.00 63.23 C ATOM 144 SG CYS A 9 4.357 5.360 2.295 1.00 3.12 S ATOM 0 H CYS A 9 2.868 1.750 4.516 1.00 1.00 H new ATOM 0 HA CYS A 9 2.961 2.772 1.738 1.00 40.41 H new ATOM 0 HB2 CYS A 9 2.357 4.554 3.363 1.00 63.23 H new ATOM 0 HB3 CYS A 9 3.783 4.176 4.310 1.00 63.23 H new ATOM 148 N PHE A 10 5.399 2.280 1.514 1.00 22.32 N ATOM 149 CA PHE A 10 6.758 1.788 1.325 1.00 63.55 C ATOM 150 C PHE A 10 7.763 2.934 1.376 1.00 3.34 C ATOM 151 O PHE A 10 7.420 4.103 1.197 1.00 4.42 O ATOM 152 CB PHE A 10 6.875 1.049 -0.009 1.00 61.21 C ATOM 153 CG PHE A 10 6.507 -0.404 0.077 1.00 23.43 C ATOM 154 CD1 PHE A 10 7.121 -1.235 1.000 1.00 21.15 C ATOM 155 CD2 PHE A 10 5.547 -0.941 -0.768 1.00 10.23 C ATOM 156 CE1 PHE A 10 6.784 -2.574 1.079 1.00 34.32 C ATOM 157 CE2 PHE A 10 5.205 -2.278 -0.693 1.00 13.53 C ATOM 158 CZ PHE A 10 5.825 -3.095 0.233 1.00 23.23 C ATOM 0 H PHE A 10 4.972 2.672 0.675 1.00 22.32 H new ATOM 0 HA PHE A 10 6.983 1.095 2.136 1.00 63.55 H new ATOM 0 HB2 PHE A 10 6.232 1.536 -0.742 1.00 61.21 H new ATOM 0 HB3 PHE A 10 7.898 1.135 -0.375 1.00 61.21 H new ATOM 0 HD1 PHE A 10 7.871 -0.833 1.665 1.00 21.15 H new ATOM 0 HD2 PHE A 10 5.061 -0.306 -1.494 1.00 10.23 H new ATOM 0 HE1 PHE A 10 7.271 -3.212 1.802 1.00 34.32 H new ATOM 0 HE2 PHE A 10 4.455 -2.683 -1.356 1.00 13.53 H new ATOM 0 HZ PHE A 10 5.560 -4.140 0.295 1.00 23.23 H new ATOM 167 N PRO A 11 9.037 2.594 1.625 1.00 2.35 N ATOM 168 CA PRO A 11 10.118 3.580 1.704 1.00 45.43 C ATOM 169 C PRO A 11 10.446 4.192 0.346 1.00 3.52 C ATOM 170 O PRO A 11 10.885 5.340 0.262 1.00 70.41 O ATOM 171 CB PRO A 11 11.304 2.764 2.223 1.00 51.43 C ATOM 172 CG PRO A 11 11.015 1.365 1.803 1.00 42.44 C ATOM 173 CD PRO A 11 9.518 1.221 1.849 1.00 0.04 C ATOM 0 HA PRO A 11 9.853 4.425 2.339 1.00 45.43 H new ATOM 0 HB2 PRO A 11 12.244 3.118 1.799 1.00 51.43 H new ATOM 0 HB3 PRO A 11 11.394 2.841 3.307 1.00 51.43 H new ATOM 0 HG2 PRO A 11 11.395 1.172 0.800 1.00 42.44 H new ATOM 0 HG3 PRO A 11 11.497 0.650 2.470 1.00 42.44 H new ATOM 0 HD2 PRO A 11 9.156 0.538 1.081 1.00 0.04 H new ATOM 0 HD3 PRO A 11 9.181 0.829 2.809 1.00 0.04 H new ATOM 178 N ASP A 12 10.229 3.421 -0.712 1.00 4.32 N ATOM 179 CA ASP A 12 10.498 3.889 -2.066 1.00 4.34 C ATOM 180 C ASP A 12 9.612 5.080 -2.418 1.00 72.02 C ATOM 181 O ASP A 12 10.071 6.055 -3.012 1.00 40.12 O ATOM 182 CB ASP A 12 10.278 2.759 -3.073 1.00 44.22 C ATOM 183 CG ASP A 12 11.038 2.977 -4.365 1.00 2.42 C ATOM 184 OD1 ASP A 12 10.614 2.428 -5.404 1.00 12.12 O ATOM 185 OD2 ASP A 12 12.058 3.697 -4.339 1.00 12.43 O ATOM 0 H ASP A 12 9.867 2.469 -0.659 1.00 4.32 H new ATOM 0 HA ASP A 12 11.539 4.209 -2.112 1.00 4.34 H new ATOM 0 HB2 ASP A 12 10.589 1.814 -2.627 1.00 44.22 H new ATOM 0 HB3 ASP A 12 9.214 2.673 -3.291 1.00 44.22 H new ATOM 189 N GLY A 13 8.338 4.992 -2.047 1.00 10.31 N ATOM 190 CA GLY A 13 7.406 6.068 -2.333 1.00 0.05 C ATOM 191 C GLY A 13 5.999 5.565 -2.581 1.00 52.12 C ATOM 192 O GLY A 13 5.024 6.227 -2.220 1.00 31.40 O ATOM 0 H GLY A 13 7.935 4.195 -1.554 1.00 10.31 H new ATOM 0 HA2 GLY A 13 7.396 6.768 -1.497 1.00 0.05 H new ATOM 0 HA3 GLY A 13 7.751 6.620 -3.207 1.00 0.05 H new ATOM 196 N ARG A 14 5.890 4.395 -3.199 1.00 1.31 N ATOM 197 CA ARG A 14 4.589 3.807 -3.498 1.00 21.14 C ATOM 198 C ARG A 14 3.849 3.446 -2.214 1.00 63.34 C ATOM 199 O ARG A 14 4.326 2.638 -1.416 1.00 33.15 O ATOM 200 CB ARG A 14 4.759 2.558 -4.369 1.00 52.31 C ATOM 201 CG ARG A 14 5.006 2.872 -5.835 1.00 22.30 C ATOM 202 CD ARG A 14 6.467 3.203 -6.096 1.00 3.30 C ATOM 203 NE ARG A 14 6.711 3.542 -7.495 1.00 3.20 N ATOM 204 CZ ARG A 14 7.840 4.090 -7.932 1.00 24.22 C ATOM 205 NH1 ARG A 14 8.823 4.358 -7.085 1.00 71.43 N ATOM 206 NH2 ARG A 14 7.985 4.370 -9.222 1.00 22.41 N ATOM 0 H ARG A 14 6.686 3.835 -3.503 1.00 1.31 H new ATOM 0 HA ARG A 14 4.000 4.545 -4.042 1.00 21.14 H new ATOM 0 HB2 ARG A 14 5.592 1.968 -3.986 1.00 52.31 H new ATOM 0 HB3 ARG A 14 3.865 1.940 -4.283 1.00 52.31 H new ATOM 0 HG2 ARG A 14 4.711 2.019 -6.446 1.00 22.30 H new ATOM 0 HG3 ARG A 14 4.382 3.712 -6.138 1.00 22.30 H new ATOM 0 HD2 ARG A 14 6.768 4.038 -5.463 1.00 3.30 H new ATOM 0 HD3 ARG A 14 7.087 2.351 -5.816 1.00 3.30 H new ATOM 0 HE ARG A 14 5.975 3.348 -8.174 1.00 3.20 H new ATOM 0 HH11 ARG A 14 8.715 4.144 -6.094 1.00 71.43 H new ATOM 0 HH12 ARG A 14 9.688 4.779 -7.424 1.00 71.43 H new ATOM 0 HH21 ARG A 14 7.230 4.164 -9.876 1.00 22.41 H new ATOM 0 HH22 ARG A 14 8.851 4.791 -9.558 1.00 22.41 H new TER 217 ARG A 14