USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 hydrogens (36 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 12 MMO H2 : A 12 MMO N : A 11 DPN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0.144 (180deg=0.144) USER MOD Single : A 2 THR OG1 : rot -49:sc= 0.773 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.15) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.425 -2.385 0.511 1.00 4.00 N ATOM 2 CA CYS A 1 2.591 -1.739 -0.079 1.00 41.24 C ATOM 3 C CYS A 1 3.492 -2.763 -0.763 1.00 70.43 C ATOM 4 O CYS A 1 3.605 -3.905 -0.316 1.00 35.12 O ATOM 5 CB CYS A 1 3.379 -0.985 0.993 1.00 5.50 C ATOM 6 SG CYS A 1 2.580 0.550 1.562 1.00 12.41 S ATOM 0 H3 CYS A 1 0.827 -1.669 0.971 1.00 4.00 H new ATOM 0 HA CYS A 1 2.242 -1.030 -0.830 1.00 41.24 H new ATOM 0 HB2 CYS A 1 3.528 -1.643 1.849 1.00 5.50 H new ATOM 0 HB3 CYS A 1 4.367 -0.744 0.600 1.00 5.50 H new ATOM 10 N THR A 2 4.135 -2.346 -1.849 1.00 74.12 N ATOM 11 CA THR A 2 5.026 -3.225 -2.595 1.00 72.00 C ATOM 12 C THR A 2 6.145 -2.435 -3.264 1.00 44.00 C ATOM 13 O THR A 2 6.661 -2.834 -4.308 1.00 41.20 O ATOM 14 CB THR A 2 4.260 -4.019 -3.670 1.00 75.40 C ATOM 15 OG1 THR A 2 5.115 -5.014 -4.246 1.00 62.11 O ATOM 16 CG2 THR A 2 3.744 -3.094 -4.762 1.00 15.34 C ATOM 0 H THR A 2 4.055 -1.404 -2.232 1.00 74.12 H new ATOM 0 HA THR A 2 5.457 -3.922 -1.876 1.00 72.00 H new ATOM 0 HB THR A 2 3.408 -4.503 -3.194 1.00 75.40 H new ATOM 0 HG1 THR A 2 5.970 -4.606 -4.496 1.00 62.11 H new ATOM 0 HG21 THR A 2 3.207 -3.678 -5.509 1.00 15.34 H new ATOM 0 HG22 THR A 2 3.071 -2.356 -4.326 1.00 15.34 H new ATOM 0 HG23 THR A 2 4.584 -2.585 -5.234 1.00 15.34 H new ATOM 24 N ALA A 3 6.517 -1.313 -2.656 1.00 12.23 N ATOM 25 CA ALA A 3 7.577 -0.469 -3.191 1.00 11.21 C ATOM 26 C ALA A 3 8.314 0.262 -2.074 1.00 43.53 C ATOM 27 O ALA A 3 7.699 0.732 -1.117 1.00 2.21 O ATOM 28 CB ALA A 3 7.006 0.527 -4.189 1.00 14.14 C ATOM 0 H ALA A 3 6.099 -0.968 -1.792 1.00 12.23 H new ATOM 0 HA ALA A 3 8.294 -1.110 -3.704 1.00 11.21 H new ATOM 0 HB1 ALA A 3 7.809 1.151 -4.581 1.00 14.14 H new ATOM 0 HB2 ALA A 3 6.532 -0.011 -5.010 1.00 14.14 H new ATOM 0 HB3 ALA A 3 6.267 1.156 -3.693 1.00 14.14 H new ATOM 34 N SER A 4 9.633 0.355 -2.203 1.00 42.23 N ATOM 35 CA SER A 4 10.453 1.027 -1.201 1.00 11.34 C ATOM 36 C SER A 4 10.024 2.482 -1.033 1.00 24.33 C ATOM 37 O SER A 4 9.301 3.027 -1.868 1.00 23.43 O ATOM 38 CB SER A 4 11.931 0.961 -1.594 1.00 31.43 C ATOM 39 OG SER A 4 12.398 -0.377 -1.598 1.00 12.40 O ATOM 0 H SER A 4 10.157 -0.026 -2.991 1.00 42.23 H new ATOM 0 HA SER A 4 10.313 0.514 -0.250 1.00 11.34 H new ATOM 0 HB2 SER A 4 12.068 1.400 -2.582 1.00 31.43 H new ATOM 0 HB3 SER A 4 12.523 1.554 -0.897 1.00 31.43 H new ATOM 0 HG SER A 4 13.344 -0.393 -1.854 1.00 12.40 H new ATOM 44 N ILE A 5 10.475 3.104 0.052 1.00 74.50 N ATOM 45 CA ILE A 5 10.139 4.494 0.328 1.00 11.30 C ATOM 46 C ILE A 5 10.424 5.380 -0.879 1.00 75.13 C ATOM 47 O ILE A 5 11.511 5.355 -1.456 1.00 21.24 O ATOM 48 CB ILE A 5 10.922 5.031 1.540 1.00 24.42 C ATOM 49 CG1 ILE A 5 10.487 6.462 1.864 1.00 12.42 C ATOM 50 CG2 ILE A 5 12.418 4.975 1.272 1.00 13.30 C ATOM 51 CD1 ILE A 5 9.445 6.545 2.958 1.00 65.45 C ATOM 0 H ILE A 5 11.073 2.667 0.753 1.00 74.50 H new ATOM 0 HA ILE A 5 9.073 4.522 0.552 1.00 11.30 H new ATOM 0 HB ILE A 5 10.703 4.401 2.402 1.00 24.42 H new ATOM 0 HG12 ILE A 5 11.362 7.040 2.162 1.00 12.42 H new ATOM 0 HG13 ILE A 5 10.091 6.926 0.961 1.00 12.42 H new ATOM 0 HG21 ILE A 5 12.957 5.358 2.138 1.00 13.30 H new ATOM 0 HG22 ILE A 5 12.716 3.943 1.086 1.00 13.30 H new ATOM 0 HG23 ILE A 5 12.654 5.584 0.399 1.00 13.30 H new ATOM 0 HD11 ILE A 5 9.185 7.589 3.134 1.00 65.45 H new ATOM 0 HD12 ILE A 5 8.554 5.995 2.654 1.00 65.45 H new ATOM 0 HD13 ILE A 5 9.844 6.111 3.875 1.00 65.45 H new ATOM 62 N PRO A 6 9.425 6.185 -1.272 1.00 21.44 N ATOM 63 CA PRO A 6 8.126 6.222 -0.594 1.00 21.23 C ATOM 64 C PRO A 6 7.319 4.947 -0.817 1.00 23.11 C ATOM 65 O PRO A 6 7.258 4.407 -1.921 1.00 10.54 O ATOM 66 CB PRO A 6 7.424 7.420 -1.239 1.00 63.40 C ATOM 67 CG PRO A 6 8.056 7.552 -2.581 1.00 62.41 C ATOM 68 CD PRO A 6 9.487 7.117 -2.409 1.00 11.31 C ATOM 0 HA PRO A 6 8.232 6.305 0.488 1.00 21.23 H new ATOM 0 HB2 PRO A 6 6.350 7.252 -1.322 1.00 63.40 H new ATOM 0 HB3 PRO A 6 7.560 8.325 -0.647 1.00 63.40 H new ATOM 0 HG2 PRO A 6 7.545 6.930 -3.316 1.00 62.41 H new ATOM 0 HG3 PRO A 6 8.001 8.580 -2.939 1.00 62.41 H new ATOM 0 HD2 PRO A 6 9.870 6.631 -3.306 1.00 11.31 H new ATOM 0 HD3 PRO A 6 10.142 7.963 -2.200 1.00 11.31 H new ATOM 73 N PRO A 7 6.683 4.454 0.258 1.00 54.30 N ATOM 74 CA PRO A 7 5.867 3.238 0.204 1.00 53.45 C ATOM 75 C PRO A 7 4.579 3.438 -0.589 1.00 10.32 C ATOM 76 O PRO A 7 3.752 4.283 -0.244 1.00 31.34 O ATOM 77 CB PRO A 7 5.550 2.959 1.675 1.00 22.23 C ATOM 78 CG PRO A 7 5.643 4.288 2.342 1.00 14.14 C ATOM 79 CD PRO A 7 6.711 5.047 1.605 1.00 74.41 C ATOM 0 HA PRO A 7 6.386 2.421 -0.298 1.00 53.45 H new ATOM 0 HB2 PRO A 7 4.556 2.527 1.791 1.00 22.23 H new ATOM 0 HB3 PRO A 7 6.258 2.250 2.105 1.00 22.23 H new ATOM 0 HG2 PRO A 7 4.689 4.814 2.298 1.00 14.14 H new ATOM 0 HG3 PRO A 7 5.899 4.179 3.396 1.00 14.14 H new ATOM 0 HD2 PRO A 7 6.498 6.116 1.578 1.00 74.41 H new ATOM 0 HD3 PRO A 7 7.687 4.928 2.076 1.00 74.41 H new ATOM 84 N ILE A 8 4.416 2.657 -1.651 1.00 61.45 N ATOM 85 CA ILE A 8 3.229 2.748 -2.491 1.00 35.23 C ATOM 86 C ILE A 8 2.268 1.597 -2.211 1.00 74.21 C ATOM 87 O ILE A 8 2.569 0.438 -2.498 1.00 41.40 O ATOM 88 CB ILE A 8 3.595 2.744 -3.986 1.00 34.43 C ATOM 89 CG1 ILE A 8 4.529 3.912 -4.309 1.00 55.12 C ATOM 90 CG2 ILE A 8 2.337 2.811 -4.841 1.00 63.34 C ATOM 91 CD1 ILE A 8 4.934 3.978 -5.765 1.00 14.42 C ATOM 0 H ILE A 8 5.091 1.954 -1.950 1.00 61.45 H new ATOM 0 HA ILE A 8 2.742 3.692 -2.248 1.00 35.23 H new ATOM 0 HB ILE A 8 4.116 1.814 -4.214 1.00 34.43 H new ATOM 0 HG12 ILE A 8 4.038 4.846 -4.034 1.00 55.12 H new ATOM 0 HG13 ILE A 8 5.425 3.830 -3.694 1.00 55.12 H new ATOM 0 HG21 ILE A 8 2.613 2.807 -5.895 1.00 63.34 H new ATOM 0 HG22 ILE A 8 1.706 1.948 -4.628 1.00 63.34 H new ATOM 0 HG23 ILE A 8 1.790 3.726 -4.612 1.00 63.34 H new ATOM 0 HD11 ILE A 8 5.596 4.830 -5.920 1.00 14.42 H new ATOM 0 HD12 ILE A 8 5.454 3.060 -6.040 1.00 14.42 H new ATOM 0 HD13 ILE A 8 4.045 4.091 -6.385 1.00 14.42 H new ATOM 102 N CYS A 9 1.108 1.926 -1.651 1.00 35.52 N ATOM 103 CA CYS A 9 0.101 0.920 -1.332 1.00 52.35 C ATOM 104 C CYS A 9 -0.994 0.893 -2.395 1.00 4.33 C ATOM 105 O CYS A 9 -1.524 1.935 -2.783 1.00 65.51 O ATOM 106 CB CYS A 9 -0.512 1.199 0.041 1.00 3.10 C ATOM 107 SG CYS A 9 0.618 0.889 1.436 1.00 34.52 S ATOM 0 H CYS A 9 0.842 2.881 -1.409 1.00 35.52 H new ATOM 0 HA CYS A 9 0.589 -0.054 -1.312 1.00 52.35 H new ATOM 0 HB2 CYS A 9 -0.840 2.238 0.077 1.00 3.10 H new ATOM 0 HB3 CYS A 9 -1.401 0.580 0.163 1.00 3.10 H new ATOM 111 N HIS A 10 -1.330 -0.305 -2.860 1.00 52.41 N ATOM 112 CA HIS A 10 -2.364 -0.469 -3.877 1.00 24.41 C ATOM 113 C HIS A 10 -3.614 -1.111 -3.283 1.00 4.02 C ATOM 114 O HIS A 10 -4.357 -1.803 -3.976 1.00 55.21 O ATOM 115 CB HIS A 10 -1.840 -1.320 -5.034 1.00 41.13 C ATOM 116 CG HIS A 10 -1.358 -2.673 -4.612 1.00 73.23 C ATOM 117 ND1 HIS A 10 -2.170 -3.789 -4.588 1.00 42.35 N ATOM 118 CD2 HIS A 10 -0.139 -3.089 -4.197 1.00 65.11 C ATOM 119 CE1 HIS A 10 -1.471 -4.830 -4.175 1.00 23.40 C ATOM 120 NE2 HIS A 10 -0.234 -4.433 -3.931 1.00 55.12 N ATOM 0 H HIS A 10 -0.902 -1.177 -2.549 1.00 52.41 H new ATOM 0 HA HIS A 10 -2.629 0.519 -4.253 1.00 24.41 H new ATOM 0 HB2 HIS A 10 -2.632 -1.440 -5.774 1.00 41.13 H new ATOM 0 HB3 HIS A 10 -1.024 -0.789 -5.524 1.00 41.13 H new ATOM 0 HD2 HIS A 10 0.745 -2.477 -4.094 1.00 65.11 H new ATOM 0 HE1 HIS A 10 -1.846 -5.836 -4.057 1.00 23.40 H new ATOM 0 HE2 HIS A 10 0.526 -5.028 -3.599 1.00 55.12 H new HETATM 127 N DPN A 11 -3.839 -0.876 -1.993 1.00 64.21 N HETATM 128 CA DPN A 11 -4.998 -1.431 -1.307 1.00 0.23 C HETATM 129 C DPN A 11 -5.015 -1.009 0.160 1.00 63.51 C HETATM 130 O DPN A 11 -4.446 0.020 0.527 1.00 15.44 O HETATM 131 CB DPN A 11 -6.288 -0.980 -1.993 1.00 11.31 C HETATM 132 CG DPN A 11 -6.220 0.417 -2.540 1.00 74.23 C HETATM 133 CD1 DPN A 11 -6.351 0.650 -3.899 1.00 72.34 C HETATM 134 CD2 DPN A 11 -6.025 1.497 -1.696 1.00 24.02 C HETATM 135 CE1 DPN A 11 -6.289 1.934 -4.406 1.00 52.02 C HETATM 136 CE2 DPN A 11 -5.961 2.785 -2.197 1.00 3.34 C HETATM 137 CZ DPN A 11 -6.092 3.003 -3.553 1.00 55.50 C HETATM 0 HZ DPN A 11 -6.040 4.017 -3.951 1.00 55.50 H new HETATM 0 HE2 DPN A 11 -5.807 3.626 -1.521 1.00 3.34 H new HETATM 0 HE1 DPN A 11 -6.395 2.103 -5.478 1.00 52.02 H new HETATM 0 HD2 DPN A 11 -5.921 1.331 -0.624 1.00 24.02 H new HETATM 0 HD1 DPN A 11 -6.505 -0.190 -4.577 1.00 72.34 H new HETATM 0 HB3 DPN A 11 -6.518 -1.669 -2.806 1.00 11.31 H new HETATM 0 HB2 DPN A 11 -7.110 -1.043 -1.280 1.00 11.31 H new HETATM 0 HA DPN A 11 -4.931 -2.518 -1.354 1.00 0.23 H new HETATM 0 H DPN A 11 -3.176 -0.292 -1.483 1.00 64.21 H new HETATM 147 N MMO A 12 -5.670 -1.811 0.994 1.00 53.03 N HETATM 148 CA MMO A 12 -5.761 -1.521 2.420 1.00 43.12 C HETATM 149 C MMO A 12 -5.403 -2.753 3.248 1.00 44.04 C HETATM 150 O MMO A 12 -6.284 -3.478 3.709 1.00 31.41 O HETATM 151 CB MMO A 12 -7.169 -1.045 2.777 1.00 14.34 C HETATM 152 CG MMO A 12 -7.489 0.350 2.264 1.00 64.41 C HETATM 153 CD MMO A 12 -8.975 0.651 2.359 1.00 54.12 C HETATM 154 NE MMO A 12 -9.773 -0.268 1.550 1.00 20.43 N HETATM 155 CZ MMO A 12 -11.101 -0.307 1.577 1.00 63.35 C HETATM 156 NH2 MMO A 12 -11.776 0.517 2.365 1.00 1.35 N HETATM 157 NH1 MMO A 12 -11.755 -1.173 0.812 1.00 4.43 N HETATM 158 CN MMO A 12 -6.318 -3.017 0.464 1.00 21.25 C HETATM 0 HH22 MMO A 12 -12.795 0.485 2.383 1.00 1.35 H new HETATM 0 HH21 MMO A 12 -11.276 1.184 2.953 1.00 1.35 H new HETATM 0 HH11 MMO A 12 -12.759 -1.066 0.958 1.00 4.43 H new HETATM 0 HCG2 MMO A 12 -6.930 1.088 2.840 1.00 64.41 H new HETATM 0 HCG1 MMO A 12 -7.164 0.441 1.228 1.00 64.41 H new HETATM 0 HCD2 MMO A 12 -9.292 0.586 3.400 1.00 54.12 H new HETATM 0 HCD1 MMO A 12 -9.159 1.675 2.033 1.00 54.12 H new HETATM 0 HCB2 MMO A 12 -7.895 -1.748 2.369 1.00 14.34 H new HETATM 0 HCB1 MMO A 12 -7.284 -1.060 3.861 1.00 14.34 H new HETATM 0 HE MMO A 12 -9.284 -0.915 0.931 1.00 20.43 H new HETATM 0 HC3 MMO A 12 -5.896 -3.899 0.947 1.00 21.25 H new HETATM 0 HC2 MMO A 12 -7.389 -2.972 0.663 1.00 21.25 H new HETATM 0 HC1 MMO A 12 -6.151 -3.077 -0.611 1.00 21.25 H new HETATM 0 HA MMO A 12 -5.049 -0.729 2.651 1.00 43.12 H new HETATM 174 N E9M A 13 -4.108 -2.979 3.430 1.00 72.33 N HETATM 175 CA E9M A 13 -3.090 -2.098 2.868 1.00 31.20 C HETATM 176 CG E9M A 13 -3.768 -0.653 4.831 1.00 43.20 C HETATM 177 CD1 E9M A 13 -4.246 -1.367 5.893 1.00 40.53 C HETATM 178 CD2 E9M A 13 -4.533 0.557 4.781 1.00 25.24 C HETATM 179 CE2 E9M A 13 -5.458 0.510 5.843 1.00 72.30 C HETATM 180 C E9M A 13 -1.877 -2.896 2.402 1.00 41.22 C HETATM 181 O E9M A 13 -1.096 -3.388 3.216 1.00 61.44 O HETATM 182 CB E9M A 13 -2.663 -1.054 3.902 1.00 72.25 C HETATM 183 CE3 E9M A 13 -4.525 1.675 3.944 1.00 45.25 C HETATM 184 NE1 E9M A 13 -5.262 -0.674 6.505 1.00 15.42 N HETATM 185 CZ3 E9M A 13 -5.425 2.695 4.187 1.00 13.52 C HETATM 186 CZ2 E9M A 13 -6.364 1.537 6.087 1.00 50.11 C HETATM 187 CH2 E9M A 13 -6.334 2.621 5.251 1.00 11.12 C HETATM 188 CN2 E9M A 13 -3.689 -4.148 4.217 1.00 23.22 C ATOM 201 N ARG A 14 -1.726 -3.019 1.088 1.00 72.44 N ATOM 202 CA ARG A 14 -0.607 -3.758 0.513 1.00 43.15 C ATOM 203 C ARG A 14 0.368 -2.813 -0.183 1.00 74.43 C ATOM 204 O ARG A 14 0.146 -2.407 -1.325 1.00 31.22 O ATOM 205 CB ARG A 14 -1.116 -4.805 -0.479 1.00 22.51 C ATOM 206 CG ARG A 14 -1.932 -5.912 0.169 1.00 23.40 C ATOM 207 CD ARG A 14 -1.041 -6.916 0.884 1.00 40.11 C ATOM 208 NE ARG A 14 -0.777 -6.526 2.265 1.00 25.45 N ATOM 209 CZ ARG A 14 -0.102 -7.281 3.127 1.00 14.42 C ATOM 210 NH1 ARG A 14 0.373 -8.460 2.749 1.00 61.41 N ATOM 211 NH2 ARG A 14 0.098 -6.858 4.367 1.00 4.45 N ATOM 0 H ARG A 14 -2.364 -2.617 0.401 1.00 72.44 H new ATOM 0 HA ARG A 14 -0.081 -4.262 1.324 1.00 43.15 H new ATOM 0 HB2 ARG A 14 -1.726 -4.311 -1.235 1.00 22.51 H new ATOM 0 HB3 ARG A 14 -0.265 -5.248 -0.996 1.00 22.51 H new ATOM 0 HG2 ARG A 14 -2.636 -5.478 0.879 1.00 23.40 H new ATOM 0 HG3 ARG A 14 -2.521 -6.424 -0.592 1.00 23.40 H new ATOM 0 HD2 ARG A 14 -1.516 -7.897 0.869 1.00 40.11 H new ATOM 0 HD3 ARG A 14 -0.097 -7.010 0.347 1.00 40.11 H new ATOM 0 HE ARG A 14 -1.130 -5.625 2.587 1.00 25.45 H new ATOM 0 HH11 ARG A 14 0.221 -8.789 1.796 1.00 61.41 H new ATOM 0 HH12 ARG A 14 0.890 -9.038 3.412 1.00 61.41 H new ATOM 0 HH21 ARG A 14 -0.266 -5.952 4.662 1.00 4.45 H new ATOM 0 HH22 ARG A 14 0.616 -7.439 5.027 1.00 4.45 H new TER 222 ARG A 14