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 Set 1.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 SER OG : rot -140:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.134 (180deg=-0.134) USER MOD Single : A 10 HIS : no HD1:sc= -0.0388 X(o=-0.039,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.960 -1.516 2.983 1.00 41.22 N ATOM 2 CA CYS A 1 0.032 -0.477 2.736 1.00 42.15 C ATOM 3 C CYS A 1 1.421 -0.936 3.170 1.00 25.21 C ATOM 4 O CYS A 1 1.578 -1.585 4.206 1.00 44.22 O ATOM 5 CB CYS A 1 -0.347 0.807 3.475 1.00 20.14 C ATOM 6 SG CYS A 1 0.106 2.335 2.594 1.00 11.11 S ATOM 0 H3 CYS A 1 -1.897 -1.181 2.680 1.00 41.22 H new ATOM 0 HA CYS A 1 0.053 -0.278 1.665 1.00 42.15 H new ATOM 0 HB2 CYS A 1 -1.423 0.808 3.651 1.00 20.14 H new ATOM 0 HB3 CYS A 1 0.136 0.807 4.452 1.00 20.14 H new ATOM 10 N THR A 2 2.429 -0.596 2.372 1.00 4.24 N ATOM 11 CA THR A 2 3.804 -0.972 2.673 1.00 20.23 C ATOM 12 C THR A 2 4.753 0.203 2.471 1.00 62.20 C ATOM 13 O THR A 2 4.403 1.193 1.829 1.00 35.24 O ATOM 14 CB THR A 2 4.268 -2.150 1.797 1.00 52.24 C ATOM 15 OG1 THR A 2 4.464 -1.710 0.448 1.00 51.02 O ATOM 16 CG2 THR A 2 3.250 -3.279 1.824 1.00 73.42 C ATOM 0 H THR A 2 2.318 -0.060 1.511 1.00 4.24 H new ATOM 0 HA THR A 2 3.827 -1.276 3.719 1.00 20.23 H new ATOM 0 HB THR A 2 5.211 -2.523 2.198 1.00 52.24 H new ATOM 0 HG1 THR A 2 4.761 -2.465 -0.102 1.00 51.02 H new ATOM 0 HG21 THR A 2 3.600 -4.100 1.198 1.00 73.42 H new ATOM 0 HG22 THR A 2 3.125 -3.632 2.848 1.00 73.42 H new ATOM 0 HG23 THR A 2 2.294 -2.916 1.446 1.00 73.42 H new ATOM 24 N ALA A 3 5.956 0.088 3.022 1.00 61.14 N ATOM 25 CA ALA A 3 6.958 1.140 2.899 1.00 73.11 C ATOM 26 C ALA A 3 7.908 0.861 1.738 1.00 40.20 C ATOM 27 O ALA A 3 9.121 0.787 1.922 1.00 70.12 O ATOM 28 CB ALA A 3 7.737 1.282 4.199 1.00 15.02 C ATOM 0 H ALA A 3 6.261 -0.724 3.559 1.00 61.14 H new ATOM 0 HA ALA A 3 6.441 2.077 2.694 1.00 73.11 H new ATOM 0 HB1 ALA A 3 8.482 2.071 4.093 1.00 15.02 H new ATOM 0 HB2 ALA A 3 7.052 1.536 5.008 1.00 15.02 H new ATOM 0 HB3 ALA A 3 8.236 0.341 4.429 1.00 15.02 H new ATOM 34 N SER A 4 7.345 0.707 0.544 1.00 44.24 N ATOM 35 CA SER A 4 8.142 0.432 -0.645 1.00 34.11 C ATOM 36 C SER A 4 8.755 1.716 -1.198 1.00 50.41 C ATOM 37 O SER A 4 8.618 2.786 -0.605 1.00 50.32 O ATOM 38 CB SER A 4 7.281 -0.237 -1.718 1.00 53.21 C ATOM 39 OG SER A 4 7.180 -1.632 -1.495 1.00 41.31 O ATOM 0 H SER A 4 6.341 0.768 0.375 1.00 44.24 H new ATOM 0 HA SER A 4 8.949 -0.244 -0.362 1.00 34.11 H new ATOM 0 HB2 SER A 4 6.286 0.207 -1.719 1.00 53.21 H new ATOM 0 HB3 SER A 4 7.713 -0.053 -2.702 1.00 53.21 H new ATOM 0 HG SER A 4 7.231 -2.105 -2.352 1.00 41.31 H new ATOM 44 N ILE A 5 9.432 1.600 -2.334 1.00 33.20 N ATOM 45 CA ILE A 5 10.066 2.749 -2.967 1.00 63.53 C ATOM 46 C ILE A 5 10.004 2.645 -4.486 1.00 34.32 C ATOM 47 O ILE A 5 10.857 2.031 -5.127 1.00 53.51 O ATOM 48 CB ILE A 5 11.536 2.890 -2.533 1.00 71.55 C ATOM 49 CG1 ILE A 5 12.231 3.978 -3.355 1.00 70.34 C ATOM 50 CG2 ILE A 5 12.263 1.562 -2.683 1.00 14.22 C ATOM 51 CD1 ILE A 5 13.450 4.563 -2.677 1.00 74.51 C ATOM 0 H ILE A 5 9.556 0.721 -2.836 1.00 33.20 H new ATOM 0 HA ILE A 5 9.514 3.631 -2.644 1.00 63.53 H new ATOM 0 HB ILE A 5 11.562 3.180 -1.483 1.00 71.55 H new ATOM 0 HG12 ILE A 5 12.526 3.561 -4.318 1.00 70.34 H new ATOM 0 HG13 ILE A 5 11.519 4.778 -3.558 1.00 70.34 H new ATOM 0 HG21 ILE A 5 13.301 1.678 -2.372 1.00 14.22 H new ATOM 0 HG22 ILE A 5 11.780 0.810 -2.059 1.00 14.22 H new ATOM 0 HG23 ILE A 5 12.230 1.245 -3.725 1.00 14.22 H new ATOM 0 HD11 ILE A 5 13.891 5.327 -3.317 1.00 74.51 H new ATOM 0 HD12 ILE A 5 13.158 5.010 -1.727 1.00 74.51 H new ATOM 0 HD13 ILE A 5 14.181 3.774 -2.498 1.00 74.51 H new ATOM 62 N PRO A 6 8.968 3.259 -5.080 1.00 64.51 N ATOM 63 CA PRO A 6 7.946 3.991 -4.328 1.00 32.41 C ATOM 64 C PRO A 6 7.053 3.064 -3.510 1.00 62.05 C ATOM 65 O PRO A 6 7.023 1.850 -3.715 1.00 55.35 O ATOM 66 CB PRO A 6 7.133 4.688 -5.421 1.00 22.14 C ATOM 67 CG PRO A 6 7.326 3.844 -6.633 1.00 53.21 C ATOM 68 CD PRO A 6 8.718 3.286 -6.531 1.00 13.25 C ATOM 0 HA PRO A 6 8.386 4.675 -3.603 1.00 32.41 H new ATOM 0 HB2 PRO A 6 6.080 4.755 -5.149 1.00 22.14 H new ATOM 0 HB3 PRO A 6 7.485 5.706 -5.588 1.00 22.14 H new ATOM 0 HG2 PRO A 6 6.587 3.044 -6.673 1.00 53.21 H new ATOM 0 HG3 PRO A 6 7.207 4.434 -7.542 1.00 53.21 H new ATOM 0 HD2 PRO A 6 8.785 2.290 -6.969 1.00 13.25 H new ATOM 0 HD3 PRO A 6 9.442 3.913 -7.052 1.00 13.25 H new ATOM 73 N PRO A 7 6.307 3.646 -2.558 1.00 62.14 N ATOM 74 CA PRO A 7 5.400 2.890 -1.691 1.00 34.21 C ATOM 75 C PRO A 7 4.189 2.352 -2.447 1.00 60.44 C ATOM 76 O PRO A 7 3.791 2.905 -3.472 1.00 74.33 O ATOM 77 CB PRO A 7 4.963 3.924 -0.649 1.00 14.24 C ATOM 78 CG PRO A 7 5.119 5.239 -1.330 1.00 73.52 C ATOM 79 CD PRO A 7 6.295 5.087 -2.257 1.00 11.34 C ATOM 0 HA PRO A 7 5.882 2.011 -1.264 1.00 34.21 H new ATOM 0 HB2 PRO A 7 3.932 3.760 -0.337 1.00 14.24 H new ATOM 0 HB3 PRO A 7 5.580 3.867 0.248 1.00 14.24 H new ATOM 0 HG2 PRO A 7 4.217 5.502 -1.883 1.00 73.52 H new ATOM 0 HG3 PRO A 7 5.293 6.035 -0.606 1.00 73.52 H new ATOM 0 HD2 PRO A 7 6.175 5.685 -3.160 1.00 11.34 H new ATOM 0 HD3 PRO A 7 7.224 5.407 -1.784 1.00 11.34 H new ATOM 84 N ILE A 8 3.610 1.271 -1.934 1.00 42.33 N ATOM 85 CA ILE A 8 2.445 0.661 -2.561 1.00 65.23 C ATOM 86 C ILE A 8 1.305 0.497 -1.561 1.00 71.00 C ATOM 87 O ILE A 8 1.527 0.136 -0.405 1.00 10.23 O ATOM 88 CB ILE A 8 2.786 -0.714 -3.163 1.00 31.43 C ATOM 89 CG1 ILE A 8 3.669 -0.549 -4.402 1.00 74.21 C ATOM 90 CG2 ILE A 8 1.512 -1.472 -3.510 1.00 63.24 C ATOM 91 CD1 ILE A 8 5.145 -0.473 -4.086 1.00 62.11 C ATOM 0 H ILE A 8 3.929 0.801 -1.087 1.00 42.33 H new ATOM 0 HA ILE A 8 2.130 1.331 -3.361 1.00 65.23 H new ATOM 0 HB ILE A 8 3.338 -1.291 -2.421 1.00 31.43 H new ATOM 0 HG12 ILE A 8 3.493 -1.386 -5.078 1.00 74.21 H new ATOM 0 HG13 ILE A 8 3.372 0.356 -4.932 1.00 74.21 H new ATOM 0 HG21 ILE A 8 1.770 -2.442 -3.935 1.00 63.24 H new ATOM 0 HG22 ILE A 8 0.918 -1.617 -2.608 1.00 63.24 H new ATOM 0 HG23 ILE A 8 0.935 -0.900 -4.236 1.00 63.24 H new ATOM 0 HD11 ILE A 8 5.710 -0.356 -5.011 1.00 62.11 H new ATOM 0 HD12 ILE A 8 5.334 0.381 -3.435 1.00 62.11 H new ATOM 0 HD13 ILE A 8 5.457 -1.388 -3.583 1.00 62.11 H new ATOM 102 N CYS A 9 0.084 0.762 -2.014 1.00 51.03 N ATOM 103 CA CYS A 9 -1.091 0.644 -1.161 1.00 53.00 C ATOM 104 C CYS A 9 -2.300 0.166 -1.962 1.00 63.13 C ATOM 105 O CYS A 9 -2.383 0.388 -3.171 1.00 73.54 O ATOM 106 CB CYS A 9 -1.404 1.986 -0.498 1.00 62.11 C ATOM 107 SG CYS A 9 -0.106 2.575 0.638 1.00 71.14 S ATOM 0 H CYS A 9 -0.117 1.060 -2.969 1.00 51.03 H new ATOM 0 HA CYS A 9 -0.874 -0.093 -0.388 1.00 53.00 H new ATOM 0 HB2 CYS A 9 -1.560 2.735 -1.274 1.00 62.11 H new ATOM 0 HB3 CYS A 9 -2.341 1.898 0.052 1.00 62.11 H new ATOM 111 N HIS A 10 -3.233 -0.488 -1.281 1.00 11.12 N ATOM 112 CA HIS A 10 -4.438 -0.996 -1.929 1.00 65.22 C ATOM 113 C HIS A 10 -5.679 -0.282 -1.403 1.00 51.25 C ATOM 114 O HIS A 10 -6.693 -0.914 -1.107 1.00 61.24 O ATOM 115 CB HIS A 10 -4.568 -2.502 -1.702 1.00 11.24 C ATOM 116 CG HIS A 10 -3.631 -3.318 -2.539 1.00 51.50 C ATOM 117 ND1 HIS A 10 -4.025 -4.446 -3.226 1.00 73.43 N ATOM 118 CD2 HIS A 10 -2.312 -3.161 -2.799 1.00 13.03 C ATOM 119 CE1 HIS A 10 -2.988 -4.949 -3.872 1.00 22.12 C ATOM 120 NE2 HIS A 10 -1.937 -4.188 -3.630 1.00 62.23 N ATOM 0 H HIS A 10 -3.179 -0.680 -0.281 1.00 11.12 H new ATOM 0 HA HIS A 10 -4.355 -0.803 -2.999 1.00 65.22 H new ATOM 0 HB2 HIS A 10 -4.385 -2.719 -0.650 1.00 11.24 H new ATOM 0 HB3 HIS A 10 -5.592 -2.806 -1.917 1.00 11.24 H new ATOM 0 HD2 HIS A 10 -1.674 -2.375 -2.423 1.00 13.03 H new ATOM 0 HE1 HIS A 10 -2.999 -5.833 -4.493 1.00 22.12 H new ATOM 0 HE2 HIS A 10 -0.999 -4.338 -4.000 1.00 62.23 H new HETATM 127 N DPN A 11 -5.592 1.040 -1.291 1.00 31.43 N HETATM 128 CA DPN A 11 -6.709 1.840 -0.801 1.00 62.34 C HETATM 129 C DPN A 11 -6.701 1.912 0.723 1.00 63.23 C HETATM 130 O DPN A 11 -5.905 2.640 1.316 1.00 70.10 O HETATM 131 CB DPN A 11 -6.647 3.252 -1.390 1.00 11.41 C HETATM 132 CG DPN A 11 -7.378 3.389 -2.695 1.00 20.45 C HETATM 133 CD1 DPN A 11 -8.234 4.456 -2.915 1.00 60.25 C HETATM 134 CD2 DPN A 11 -7.209 2.451 -3.700 1.00 50.14 C HETATM 135 CE1 DPN A 11 -8.907 4.585 -4.115 1.00 74.43 C HETATM 136 CE2 DPN A 11 -7.879 2.575 -4.903 1.00 0.23 C HETATM 137 CZ DPN A 11 -8.730 3.643 -5.110 1.00 71.01 C HETATM 0 HZ DPN A 11 -9.261 3.742 -6.057 1.00 71.01 H new HETATM 0 HE2 DPN A 11 -7.736 1.831 -5.687 1.00 0.23 H new HETATM 0 HE1 DPN A 11 -9.577 5.429 -4.276 1.00 74.43 H new HETATM 0 HD2 DPN A 11 -6.540 1.605 -3.541 1.00 50.14 H new HETATM 0 HD1 DPN A 11 -8.378 5.202 -2.133 1.00 60.25 H new HETATM 0 HB3 DPN A 11 -7.067 3.956 -0.671 1.00 11.41 H new HETATM 0 HB2 DPN A 11 -5.603 3.531 -1.536 1.00 11.41 H new HETATM 0 HA DPN A 11 -7.635 1.360 -1.118 1.00 62.34 H new ATOM 147 N ARG A 12 -7.590 1.149 1.350 1.00 64.14 N ATOM 148 CA ARG A 12 -7.686 1.126 2.804 1.00 1.11 C ATOM 149 C ARG A 12 -7.558 -0.299 3.334 1.00 24.43 C ATOM 150 O ARG A 12 -8.109 -0.633 4.384 1.00 72.23 O ATOM 151 CB ARG A 12 -9.015 1.734 3.260 1.00 73.54 C ATOM 152 CG ARG A 12 -9.282 3.114 2.681 1.00 30.02 C ATOM 153 CD ARG A 12 -9.324 4.174 3.770 1.00 63.13 C ATOM 154 NE ARG A 12 -10.087 5.350 3.358 1.00 21.22 N ATOM 155 CZ ARG A 12 -10.005 6.529 3.967 1.00 32.23 C ATOM 156 NH1 ARG A 12 -10.732 7.552 3.534 1.00 71.42 N ATOM 157 NH2 ARG A 12 -9.199 6.687 5.007 1.00 32.12 N ATOM 0 H ARG A 12 -8.254 0.539 0.874 1.00 64.14 H new ATOM 0 HA ARG A 12 -6.866 1.721 3.206 1.00 1.11 H new ATOM 0 HB2 ARG A 12 -9.828 1.066 2.975 1.00 73.54 H new ATOM 0 HB3 ARG A 12 -9.022 1.798 4.348 1.00 73.54 H new ATOM 0 HG2 ARG A 12 -8.505 3.363 1.958 1.00 30.02 H new ATOM 0 HG3 ARG A 12 -10.229 3.107 2.141 1.00 30.02 H new ATOM 0 HD2 ARG A 12 -9.768 3.751 4.671 1.00 63.13 H new ATOM 0 HD3 ARG A 12 -8.307 4.472 4.025 1.00 63.13 H new ATOM 0 HE ARG A 12 -10.716 5.262 2.560 1.00 21.22 H new ATOM 0 HH11 ARG A 12 -11.354 7.434 2.734 1.00 71.42 H new ATOM 0 HH12 ARG A 12 -10.669 8.456 4.001 1.00 71.42 H new ATOM 0 HH21 ARG A 12 -8.639 5.903 5.342 1.00 32.12 H new ATOM 0 HH22 ARG A 12 -9.138 7.593 5.472 1.00 32.12 H new ATOM 168 N TRP A 13 -6.830 -1.135 2.602 1.00 5.12 N ATOM 169 CA TRP A 13 -6.631 -2.524 2.999 1.00 33.23 C ATOM 170 C TRP A 13 -5.167 -2.791 3.331 1.00 42.41 C ATOM 171 O TRP A 13 -4.821 -3.060 4.481 1.00 65.13 O ATOM 172 CB TRP A 13 -7.094 -3.465 1.885 1.00 43.32 C ATOM 173 CG TRP A 13 -8.529 -3.876 2.013 1.00 4.54 C ATOM 174 CD1 TRP A 13 -9.534 -3.635 1.121 1.00 40.14 C ATOM 175 CD2 TRP A 13 -9.120 -4.599 3.099 1.00 63.40 C ATOM 176 NE1 TRP A 13 -10.714 -4.165 1.587 1.00 54.34 N ATOM 177 CE2 TRP A 13 -10.485 -4.762 2.798 1.00 53.41 C ATOM 178 CE3 TRP A 13 -8.628 -5.127 4.295 1.00 4.11 C ATOM 179 CZ2 TRP A 13 -11.361 -5.428 3.650 1.00 14.33 C ATOM 180 CZ3 TRP A 13 -9.499 -5.787 5.141 1.00 74.51 C ATOM 181 CH2 TRP A 13 -10.853 -5.935 4.814 1.00 63.41 C ATOM 0 H TRP A 13 -6.368 -0.875 1.731 1.00 5.12 H new ATOM 0 HA TRP A 13 -7.226 -2.709 3.893 1.00 33.23 H new ATOM 0 HB2 TRP A 13 -6.948 -2.976 0.922 1.00 43.32 H new ATOM 0 HB3 TRP A 13 -6.467 -4.356 1.888 1.00 43.32 H new ATOM 0 HD1 TRP A 13 -9.419 -3.106 0.187 1.00 40.14 H new ATOM 0 HE1 TRP A 13 -11.614 -4.121 1.108 1.00 54.34 H new ATOM 0 HE3 TRP A 13 -7.585 -5.021 4.554 1.00 4.11 H new ATOM 0 HZ2 TRP A 13 -12.406 -5.541 3.401 1.00 14.33 H new ATOM 0 HZ3 TRP A 13 -9.129 -6.196 6.070 1.00 74.51 H new ATOM 0 HH2 TRP A 13 -11.508 -6.459 5.494 1.00 63.41 H new ATOM 191 N ARG A 14 -4.311 -2.715 2.317 1.00 11.40 N ATOM 192 CA ARG A 14 -2.885 -2.950 2.502 1.00 41.23 C ATOM 193 C ARG A 14 -2.091 -1.664 2.292 1.00 54.14 C ATOM 194 O ARG A 14 -2.519 -0.771 1.561 1.00 32.31 O ATOM 195 CB ARG A 14 -2.393 -4.029 1.535 1.00 42.21 C ATOM 196 CG ARG A 14 -0.910 -4.331 1.662 1.00 70.54 C ATOM 197 CD ARG A 14 -0.552 -5.653 1.002 1.00 52.03 C ATOM 198 NE ARG A 14 0.845 -6.015 1.226 1.00 33.41 N ATOM 199 CZ ARG A 14 1.314 -7.252 1.093 1.00 52.15 C ATOM 200 NH1 ARG A 14 2.598 -7.503 1.313 1.00 30.21 N ATOM 201 NH2 ARG A 14 0.502 -8.238 0.739 1.00 74.23 N ATOM 0 H ARG A 14 -4.581 -2.492 1.359 1.00 11.40 H new ATOM 0 HA ARG A 14 -2.729 -3.291 3.525 1.00 41.23 H new ATOM 0 HB2 ARG A 14 -2.958 -4.945 1.709 1.00 42.21 H new ATOM 0 HB3 ARG A 14 -2.604 -3.713 0.513 1.00 42.21 H new ATOM 0 HG2 ARG A 14 -0.333 -3.527 1.205 1.00 70.54 H new ATOM 0 HG3 ARG A 14 -0.633 -4.362 2.716 1.00 70.54 H new ATOM 0 HD2 ARG A 14 -1.198 -6.440 1.392 1.00 52.03 H new ATOM 0 HD3 ARG A 14 -0.742 -5.587 -0.069 1.00 52.03 H new ATOM 0 HE ARG A 14 1.496 -5.279 1.499 1.00 33.41 H new ATOM 0 HH11 ARG A 14 3.226 -6.747 1.584 1.00 30.21 H new ATOM 0 HH12 ARG A 14 2.957 -8.452 1.211 1.00 30.21 H new ATOM 0 HH21 ARG A 14 -0.486 -8.049 0.568 1.00 74.23 H new ATOM 0 HH22 ARG A 14 0.865 -9.186 0.638 1.00 74.23 H new TER 212 ARG A 14