USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 hydrogens (9 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 11 DPN H2 : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD NoAdj-H: A 11 DPN H : A 11 DPN N : A 10 HIS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0.21 USER MOD Single : A 10 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.797 -1.084 3.152 1.00 33.53 N ATOM 2 CA CYS A 1 0.208 -0.128 2.703 1.00 14.03 C ATOM 3 C CYS A 1 1.590 -0.506 3.225 1.00 64.30 C ATOM 4 O CYS A 1 1.777 -0.716 4.424 1.00 23.03 O ATOM 5 CB CYS A 1 -0.158 1.283 3.166 1.00 64.01 C ATOM 6 SG CYS A 1 0.449 2.606 2.072 1.00 50.02 S ATOM 0 H3 CYS A 1 -1.729 -0.806 2.784 1.00 33.53 H new ATOM 0 HA CYS A 1 0.234 -0.150 1.614 1.00 14.03 H new ATOM 0 HB2 CYS A 1 -1.243 1.359 3.242 1.00 64.01 H new ATOM 0 HB3 CYS A 1 0.244 1.441 4.167 1.00 64.01 H new ATOM 10 N THR A 2 2.558 -0.592 2.319 1.00 73.15 N ATOM 11 CA THR A 2 3.923 -0.945 2.686 1.00 3.10 C ATOM 12 C THR A 2 4.860 0.248 2.532 1.00 54.25 C ATOM 13 O THR A 2 4.477 1.285 1.992 1.00 62.01 O ATOM 14 CB THR A 2 4.451 -2.112 1.831 1.00 4.34 C ATOM 15 OG1 THR A 2 4.470 -1.739 0.450 1.00 12.50 O ATOM 16 CG2 THR A 2 3.589 -3.352 2.017 1.00 12.41 C ATOM 0 H THR A 2 2.421 -0.421 1.323 1.00 73.15 H new ATOM 0 HA THR A 2 3.899 -1.252 3.732 1.00 3.10 H new ATOM 0 HB THR A 2 5.465 -2.342 2.157 1.00 4.34 H new ATOM 0 HG1 THR A 2 4.809 -2.486 -0.086 1.00 12.50 H new ATOM 0 HG21 THR A 2 3.981 -4.163 1.403 1.00 12.41 H new ATOM 0 HG22 THR A 2 3.603 -3.651 3.065 1.00 12.41 H new ATOM 0 HG23 THR A 2 2.565 -3.132 1.716 1.00 12.41 H new ATOM 24 N ALA A 3 6.091 0.092 3.008 1.00 44.22 N ATOM 25 CA ALA A 3 7.084 1.157 2.921 1.00 71.41 C ATOM 26 C ALA A 3 8.022 0.936 1.739 1.00 21.24 C ATOM 27 O ALA A 3 9.225 1.177 1.836 1.00 51.24 O ATOM 28 CB ALA A 3 7.876 1.247 4.217 1.00 34.30 C ATOM 0 H ALA A 3 6.425 -0.761 3.458 1.00 44.22 H new ATOM 0 HA ALA A 3 6.559 2.099 2.764 1.00 71.41 H new ATOM 0 HB1 ALA A 3 8.613 2.046 4.138 1.00 34.30 H new ATOM 0 HB2 ALA A 3 7.198 1.459 5.044 1.00 34.30 H new ATOM 0 HB3 ALA A 3 8.385 0.300 4.399 1.00 34.30 H new ATOM 34 N SER A 4 7.463 0.474 0.625 1.00 63.43 N ATOM 35 CA SER A 4 8.252 0.216 -0.574 1.00 35.53 C ATOM 36 C SER A 4 8.840 1.510 -1.128 1.00 2.33 C ATOM 37 O SER A 4 8.729 2.569 -0.508 1.00 3.11 O ATOM 38 CB SER A 4 7.390 -0.462 -1.641 1.00 24.50 C ATOM 39 OG SER A 4 8.187 -0.955 -2.704 1.00 24.31 O ATOM 0 H SER A 4 6.468 0.271 0.528 1.00 63.43 H new ATOM 0 HA SER A 4 9.072 -0.448 -0.302 1.00 35.53 H new ATOM 0 HB2 SER A 4 6.829 -1.282 -1.193 1.00 24.50 H new ATOM 0 HB3 SER A 4 6.660 0.249 -2.029 1.00 24.50 H new ATOM 0 HG SER A 4 7.612 -1.385 -3.372 1.00 24.31 H new ATOM 44 N ILE A 5 9.464 1.418 -2.296 1.00 24.44 N ATOM 45 CA ILE A 5 10.069 2.581 -2.933 1.00 72.42 C ATOM 46 C ILE A 5 10.044 2.450 -4.453 1.00 40.21 C ATOM 47 O ILE A 5 10.913 1.825 -5.061 1.00 74.33 O ATOM 48 CB ILE A 5 11.523 2.784 -2.471 1.00 40.35 C ATOM 49 CG1 ILE A 5 11.581 2.935 -0.950 1.00 51.13 C ATOM 50 CG2 ILE A 5 12.131 4.001 -3.153 1.00 55.04 C ATOM 51 CD1 ILE A 5 12.980 3.151 -0.417 1.00 24.11 C ATOM 0 H ILE A 5 9.564 0.550 -2.822 1.00 24.44 H new ATOM 0 HA ILE A 5 9.478 3.447 -2.635 1.00 72.42 H new ATOM 0 HB ILE A 5 12.104 1.906 -2.753 1.00 40.35 H new ATOM 0 HG12 ILE A 5 10.954 3.775 -0.652 1.00 51.13 H new ATOM 0 HG13 ILE A 5 11.159 2.043 -0.488 1.00 51.13 H new ATOM 0 HG21 ILE A 5 13.159 4.131 -2.816 1.00 55.04 H new ATOM 0 HG22 ILE A 5 12.119 3.857 -4.233 1.00 55.04 H new ATOM 0 HG23 ILE A 5 11.551 4.888 -2.899 1.00 55.04 H new ATOM 0 HD11 ILE A 5 12.945 3.250 0.668 1.00 24.11 H new ATOM 0 HD12 ILE A 5 13.606 2.300 -0.684 1.00 24.11 H new ATOM 0 HD13 ILE A 5 13.398 4.059 -0.851 1.00 24.11 H new ATOM 62 N PRO A 6 9.025 3.055 -5.083 1.00 5.33 N ATOM 63 CA PRO A 6 7.985 3.801 -4.368 1.00 62.11 C ATOM 64 C PRO A 6 7.071 2.889 -3.557 1.00 40.43 C ATOM 65 O PRO A 6 7.010 1.679 -3.773 1.00 52.00 O ATOM 66 CB PRO A 6 7.200 4.481 -5.494 1.00 62.30 C ATOM 67 CG PRO A 6 7.423 3.616 -6.686 1.00 20.32 C ATOM 68 CD PRO A 6 8.811 3.056 -6.540 1.00 5.35 C ATOM 0 HA PRO A 6 8.407 4.497 -3.643 1.00 62.11 H new ATOM 0 HB2 PRO A 6 6.140 4.554 -5.250 1.00 62.30 H new ATOM 0 HB3 PRO A 6 7.557 5.496 -5.669 1.00 62.30 H new ATOM 0 HG2 PRO A 6 6.683 2.817 -6.732 1.00 20.32 H new ATOM 0 HG3 PRO A 6 7.329 4.190 -7.608 1.00 20.32 H new ATOM 0 HD2 PRO A 6 8.886 2.052 -6.958 1.00 5.35 H new ATOM 0 HD3 PRO A 6 9.549 3.671 -7.054 1.00 5.35 H new ATOM 73 N PRO A 7 6.341 3.482 -2.600 1.00 14.40 N ATOM 74 CA PRO A 7 5.414 2.741 -1.739 1.00 31.30 C ATOM 75 C PRO A 7 4.192 2.238 -2.497 1.00 54.30 C ATOM 76 O PRO A 7 3.931 2.663 -3.624 1.00 20.23 O ATOM 77 CB PRO A 7 5.003 3.775 -0.688 1.00 21.31 C ATOM 78 CG PRO A 7 5.192 5.092 -1.358 1.00 21.31 C ATOM 79 CD PRO A 7 6.361 4.921 -2.287 1.00 75.53 C ATOM 0 HA PRO A 7 5.875 1.846 -1.320 1.00 31.30 H new ATOM 0 HB2 PRO A 7 3.968 3.634 -0.377 1.00 21.31 H new ATOM 0 HB3 PRO A 7 5.618 3.695 0.208 1.00 21.31 H new ATOM 0 HG2 PRO A 7 4.296 5.382 -1.907 1.00 21.31 H new ATOM 0 HG3 PRO A 7 5.386 5.877 -0.627 1.00 21.31 H new ATOM 0 HD2 PRO A 7 6.253 5.529 -3.185 1.00 75.53 H new ATOM 0 HD3 PRO A 7 7.297 5.216 -1.813 1.00 75.53 H new ATOM 84 N ILE A 8 3.445 1.333 -1.875 1.00 60.50 N ATOM 85 CA ILE A 8 2.249 0.774 -2.492 1.00 35.12 C ATOM 86 C ILE A 8 1.060 0.829 -1.538 1.00 41.13 C ATOM 87 O ILE A 8 1.204 0.595 -0.337 1.00 5.53 O ATOM 88 CB ILE A 8 2.472 -0.684 -2.933 1.00 30.50 C ATOM 89 CG1 ILE A 8 3.478 -0.744 -4.084 1.00 25.34 C ATOM 90 CG2 ILE A 8 1.151 -1.321 -3.343 1.00 51.24 C ATOM 91 CD1 ILE A 8 4.918 -0.794 -3.624 1.00 24.55 C ATOM 0 H ILE A 8 3.647 0.971 -0.943 1.00 60.50 H new ATOM 0 HA ILE A 8 2.034 1.382 -3.371 1.00 35.12 H new ATOM 0 HB ILE A 8 2.878 -1.245 -2.091 1.00 30.50 H new ATOM 0 HG12 ILE A 8 3.269 -1.623 -4.694 1.00 25.34 H new ATOM 0 HG13 ILE A 8 3.339 0.128 -4.723 1.00 25.34 H new ATOM 0 HG21 ILE A 8 1.325 -2.352 -3.652 1.00 51.24 H new ATOM 0 HG22 ILE A 8 0.462 -1.307 -2.498 1.00 51.24 H new ATOM 0 HG23 ILE A 8 0.719 -0.761 -4.172 1.00 51.24 H new ATOM 0 HD11 ILE A 8 5.576 -0.835 -4.492 1.00 24.55 H new ATOM 0 HD12 ILE A 8 5.144 0.098 -3.039 1.00 24.55 H new ATOM 0 HD13 ILE A 8 5.073 -1.680 -3.009 1.00 24.55 H new ATOM 102 N CYS A 9 -0.113 1.137 -2.079 1.00 51.15 N ATOM 103 CA CYS A 9 -1.328 1.222 -1.277 1.00 22.33 C ATOM 104 C CYS A 9 -2.539 0.747 -2.073 1.00 21.12 C ATOM 105 O CYS A 9 -2.797 1.226 -3.178 1.00 11.54 O ATOM 106 CB CYS A 9 -1.549 2.658 -0.800 1.00 52.31 C ATOM 107 SG CYS A 9 -0.254 3.277 0.324 1.00 74.12 S ATOM 0 H CYS A 9 -0.249 1.332 -3.071 1.00 51.15 H new ATOM 0 HA CYS A 9 -1.208 0.572 -0.410 1.00 22.33 H new ATOM 0 HB2 CYS A 9 -1.604 3.314 -1.669 1.00 52.31 H new ATOM 0 HB3 CYS A 9 -2.513 2.717 -0.294 1.00 52.31 H new ATOM 111 N HIS A 10 -3.279 -0.200 -1.505 1.00 32.43 N ATOM 112 CA HIS A 10 -4.464 -0.741 -2.161 1.00 3.23 C ATOM 113 C HIS A 10 -5.736 -0.183 -1.529 1.00 22.42 C ATOM 114 O HIS A 10 -6.708 -0.910 -1.320 1.00 75.24 O ATOM 115 CB HIS A 10 -4.467 -2.267 -2.078 1.00 2.01 C ATOM 116 CG HIS A 10 -3.369 -2.912 -2.866 1.00 60.23 C ATOM 117 ND1 HIS A 10 -3.501 -3.264 -4.192 1.00 32.23 N ATOM 118 CD2 HIS A 10 -2.112 -3.265 -2.507 1.00 34.33 C ATOM 119 CE1 HIS A 10 -2.374 -3.809 -4.615 1.00 74.43 C ATOM 120 NE2 HIS A 10 -1.514 -3.821 -3.613 1.00 34.15 N ATOM 0 H HIS A 10 -3.079 -0.608 -0.592 1.00 32.43 H new ATOM 0 HA HIS A 10 -4.438 -0.442 -3.209 1.00 3.23 H new ATOM 0 HB2 HIS A 10 -4.377 -2.566 -1.034 1.00 2.01 H new ATOM 0 HB3 HIS A 10 -5.427 -2.640 -2.435 1.00 2.01 H new ATOM 0 HD2 HIS A 10 -1.663 -3.134 -1.534 1.00 34.33 H new ATOM 0 HE1 HIS A 10 -2.188 -4.182 -5.611 1.00 74.43 H new ATOM 0 HE2 HIS A 10 -0.561 -4.184 -3.653 1.00 34.15 H new HETATM 127 N DPN A 11 -5.723 1.111 -1.226 1.00 15.13 N HETATM 128 CA DPN A 11 -6.876 1.766 -0.618 1.00 12.14 C HETATM 129 C DPN A 11 -6.872 1.578 0.896 1.00 34.04 C HETATM 130 O DPN A 11 -5.986 2.074 1.591 1.00 1.41 O HETATM 131 CB DPN A 11 -6.880 3.258 -0.959 1.00 31.55 C HETATM 132 CG DPN A 11 -8.181 3.940 -0.650 1.00 34.45 C HETATM 133 CD1 DPN A 11 -8.251 4.920 0.327 1.00 61.42 C HETATM 134 CD2 DPN A 11 -9.337 3.600 -1.336 1.00 33.41 C HETATM 135 CE1 DPN A 11 -9.447 5.549 0.613 1.00 13.04 C HETATM 136 CE2 DPN A 11 -10.536 4.226 -1.054 1.00 23.30 C HETATM 137 CZ DPN A 11 -10.591 5.201 -0.078 1.00 35.21 C HETATM 0 HZ DPN A 11 -11.536 5.695 0.147 1.00 35.21 H new HETATM 0 HE2 DPN A 11 -11.437 3.950 -1.601 1.00 23.30 H new HETATM 0 HE1 DPN A 11 -9.488 6.319 1.383 1.00 13.04 H new HETATM 0 HD2 DPN A 11 -9.299 2.830 -2.107 1.00 33.41 H new HETATM 0 HD1 DPN A 11 -7.352 5.198 0.876 1.00 61.42 H new HETATM 0 HB3 DPN A 11 -6.080 3.751 -0.406 1.00 31.55 H new HETATM 0 HB2 DPN A 11 -6.657 3.381 -2.019 1.00 31.55 H new HETATM 0 HA DPN A 11 -7.778 1.306 -1.021 1.00 12.14 H new ATOM 147 N ARG A 12 -7.869 0.857 1.399 1.00 2.42 N ATOM 148 CA ARG A 12 -7.981 0.604 2.830 1.00 33.44 C ATOM 149 C ARG A 12 -7.739 -0.870 3.142 1.00 65.12 C ATOM 150 O ARG A 12 -8.380 -1.442 4.025 1.00 72.15 O ATOM 151 CB ARG A 12 -9.363 1.022 3.337 1.00 42.23 C ATOM 152 CG ARG A 12 -9.743 2.446 2.963 1.00 34.12 C ATOM 153 CD ARG A 12 -11.107 2.823 3.519 1.00 22.15 C ATOM 154 NE ARG A 12 -11.373 4.253 3.393 1.00 5.31 N ATOM 155 CZ ARG A 12 -10.774 5.181 4.132 1.00 32.04 C ATOM 156 NH1 ARG A 12 -11.071 6.462 3.959 1.00 62.51 N ATOM 157 NH2 ARG A 12 -9.880 4.829 5.046 1.00 41.11 N ATOM 0 H ARG A 12 -8.610 0.438 0.837 1.00 2.42 H new ATOM 0 HA ARG A 12 -7.220 1.196 3.338 1.00 33.44 H new ATOM 0 HB2 ARG A 12 -10.110 0.338 2.935 1.00 42.23 H new ATOM 0 HB3 ARG A 12 -9.389 0.921 4.422 1.00 42.23 H new ATOM 0 HG2 ARG A 12 -8.990 3.136 3.344 1.00 34.12 H new ATOM 0 HG3 ARG A 12 -9.750 2.549 1.878 1.00 34.12 H new ATOM 0 HD2 ARG A 12 -11.880 2.263 2.993 1.00 22.15 H new ATOM 0 HD3 ARG A 12 -11.163 2.535 4.569 1.00 22.15 H new ATOM 0 HE ARG A 12 -12.056 4.557 2.699 1.00 5.31 H new ATOM 0 HH11 ARG A 12 -11.760 6.736 3.258 1.00 62.51 H new ATOM 0 HH12 ARG A 12 -10.611 7.173 4.527 1.00 62.51 H new ATOM 0 HH21 ARG A 12 -9.651 3.844 5.183 1.00 41.11 H new ATOM 0 HH22 ARG A 12 -9.421 5.543 5.612 1.00 41.11 H new ATOM 168 N TRP A 13 -6.810 -1.479 2.414 1.00 55.24 N ATOM 169 CA TRP A 13 -6.483 -2.885 2.612 1.00 32.44 C ATOM 170 C TRP A 13 -5.086 -3.042 3.202 1.00 13.22 C ATOM 171 O TRP A 13 -4.917 -3.622 4.275 1.00 45.15 O ATOM 172 CB TRP A 13 -6.579 -3.645 1.288 1.00 73.12 C ATOM 173 CG TRP A 13 -7.978 -4.053 0.937 1.00 61.30 C ATOM 174 CD1 TRP A 13 -8.944 -3.269 0.375 1.00 54.44 C ATOM 175 CD2 TRP A 13 -8.568 -5.344 1.128 1.00 63.22 C ATOM 176 NE1 TRP A 13 -10.098 -3.994 0.203 1.00 1.22 N ATOM 177 CE2 TRP A 13 -9.893 -5.271 0.658 1.00 10.41 C ATOM 178 CE3 TRP A 13 -8.104 -6.554 1.650 1.00 71.32 C ATOM 179 CZ2 TRP A 13 -10.758 -6.361 0.696 1.00 31.42 C ATOM 180 CZ3 TRP A 13 -8.963 -7.637 1.686 1.00 22.51 C ATOM 181 CH2 TRP A 13 -10.276 -7.535 1.210 1.00 71.02 C ATOM 0 H TRP A 13 -6.270 -1.020 1.681 1.00 55.24 H new ATOM 0 HA TRP A 13 -7.203 -3.303 3.315 1.00 32.44 H new ATOM 0 HB2 TRP A 13 -6.179 -3.021 0.489 1.00 73.12 H new ATOM 0 HB3 TRP A 13 -5.951 -4.535 1.342 1.00 73.12 H new ATOM 0 HD1 TRP A 13 -8.819 -2.231 0.105 1.00 54.44 H new ATOM 0 HE1 TRP A 13 -10.966 -3.640 -0.198 1.00 1.22 H new ATOM 0 HE3 TRP A 13 -7.093 -6.642 2.019 1.00 71.32 H new ATOM 0 HZ2 TRP A 13 -11.772 -6.283 0.333 1.00 31.42 H new ATOM 0 HZ3 TRP A 13 -8.615 -8.577 2.088 1.00 22.51 H new ATOM 0 HH2 TRP A 13 -10.922 -8.400 1.249 1.00 71.02 H new ATOM 191 N ARG A 14 -4.088 -2.521 2.495 1.00 52.31 N ATOM 192 CA ARG A 14 -2.706 -2.605 2.949 1.00 41.12 C ATOM 193 C ARG A 14 -1.904 -1.395 2.476 1.00 11.34 C ATOM 194 O ARG A 14 -2.300 -0.705 1.538 1.00 43.44 O ATOM 195 CB ARG A 14 -2.054 -3.891 2.437 1.00 14.02 C ATOM 196 CG ARG A 14 -2.003 -3.987 0.921 1.00 41.53 C ATOM 197 CD ARG A 14 -1.216 -5.206 0.466 1.00 20.31 C ATOM 198 NE ARG A 14 -1.940 -6.449 0.717 1.00 75.45 N ATOM 199 CZ ARG A 14 -1.434 -7.654 0.478 1.00 22.44 C ATOM 200 NH1 ARG A 14 -2.154 -8.739 0.732 1.00 12.33 N ATOM 201 NH2 ARG A 14 -0.208 -7.778 -0.012 1.00 14.21 N ATOM 0 H ARG A 14 -4.211 -2.037 1.606 1.00 52.31 H new ATOM 0 HA ARG A 14 -2.709 -2.616 4.039 1.00 41.12 H new ATOM 0 HB2 ARG A 14 -1.040 -3.956 2.831 1.00 14.02 H new ATOM 0 HB3 ARG A 14 -2.603 -4.747 2.828 1.00 14.02 H new ATOM 0 HG2 ARG A 14 -3.017 -4.038 0.524 1.00 41.53 H new ATOM 0 HG3 ARG A 14 -1.547 -3.085 0.513 1.00 41.53 H new ATOM 0 HD2 ARG A 14 -1.000 -5.121 -0.599 1.00 20.31 H new ATOM 0 HD3 ARG A 14 -0.258 -5.233 0.985 1.00 20.31 H new ATOM 0 HE ARG A 14 -2.885 -6.389 1.096 1.00 75.45 H new ATOM 0 HH11 ARG A 14 -3.097 -8.648 1.111 1.00 12.33 H new ATOM 0 HH12 ARG A 14 -1.765 -9.664 0.548 1.00 12.33 H new ATOM 0 HH21 ARG A 14 0.350 -6.947 -0.207 1.00 14.21 H new ATOM 0 HH22 ARG A 14 0.177 -8.705 -0.194 1.00 14.21 H new TER 212 ARG A 14