USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 hydrogens (0 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 Single : A 5 HIS : no HD1:sc=-0.000653 X(o=-0.00065,f=-0.02) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 12 SER OG : rot 180:sc= 0.013 USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 3.085 -9.273 -7.326 1.00 0.00 N ATOM 76 CA HIS A 5 4.204 -9.888 -8.032 1.00 0.00 C ATOM 77 C HIS A 5 3.677 -11.062 -8.862 1.00 0.00 C ATOM 78 O HIS A 5 2.845 -11.838 -8.384 1.00 0.00 O ATOM 79 CB HIS A 5 5.274 -10.354 -7.032 1.00 0.00 C ATOM 80 CG HIS A 5 4.811 -11.425 -6.072 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.007 -11.210 -4.946 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.083 -12.759 -6.176 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.814 -12.426 -4.406 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.447 -13.374 -5.121 1.00 0.00 N ATOM 0 HA HIS A 5 4.670 -9.160 -8.697 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.134 -10.729 -7.588 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.616 -9.493 -6.458 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.681 -13.238 -6.937 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.230 -12.616 -3.518 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.454 -14.373 -4.917 1.00 0.00 H new ATOM 92 N ALA A 6 4.157 -11.197 -10.100 1.00 0.00 N ATOM 93 CA ALA A 6 3.819 -12.321 -10.959 1.00 0.00 C ATOM 94 C ALA A 6 4.618 -13.553 -10.529 1.00 0.00 C ATOM 95 O ALA A 6 5.663 -13.446 -9.882 1.00 0.00 O ATOM 96 CB ALA A 6 4.084 -11.969 -12.429 1.00 0.00 C ATOM 0 H ALA A 6 4.792 -10.525 -10.531 1.00 0.00 H new ATOM 0 HA ALA A 6 2.757 -12.547 -10.860 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.826 -12.820 -13.059 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.476 -11.110 -12.713 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.138 -11.726 -12.561 1.00 0.00 H new ATOM 102 N HIS A 7 4.123 -14.724 -10.923 1.00 0.00 N ATOM 103 CA HIS A 7 4.806 -16.000 -10.737 1.00 0.00 C ATOM 104 C HIS A 7 5.882 -16.225 -11.823 1.00 0.00 C ATOM 105 O HIS A 7 7.052 -16.354 -11.447 1.00 0.00 O ATOM 106 CB HIS A 7 3.776 -17.142 -10.621 1.00 0.00 C ATOM 107 CG HIS A 7 4.359 -18.527 -10.776 1.00 0.00 C ATOM 108 ND1 HIS A 7 3.970 -19.483 -11.691 1.00 0.00 N ATOM 109 CD2 HIS A 7 5.386 -19.064 -10.046 1.00 0.00 C ATOM 110 CE1 HIS A 7 4.748 -20.564 -11.514 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.633 -20.360 -10.519 1.00 0.00 N ATOM 0 H HIS A 7 3.220 -14.813 -11.389 1.00 0.00 H new ATOM 0 HA HIS A 7 5.354 -15.985 -9.795 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.285 -17.074 -9.650 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.006 -16.998 -11.379 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.915 -18.573 -9.243 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.674 -21.474 -12.091 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.338 -21.014 -10.180 1.00 0.00 H new ATOM 119 N PRO A 8 5.557 -16.283 -13.137 1.00 0.00 N ATOM 120 CA PRO A 8 6.535 -16.651 -14.161 1.00 0.00 C ATOM 121 C PRO A 8 7.515 -15.515 -14.489 1.00 0.00 C ATOM 122 O PRO A 8 8.685 -15.787 -14.759 1.00 0.00 O ATOM 123 CB PRO A 8 5.714 -17.066 -15.384 1.00 0.00 C ATOM 124 CG PRO A 8 4.467 -16.204 -15.253 1.00 0.00 C ATOM 125 CD PRO A 8 4.235 -16.175 -13.745 1.00 0.00 C ATOM 0 HA PRO A 8 7.173 -17.462 -13.809 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.246 -16.871 -16.315 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.475 -18.129 -15.370 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.622 -15.204 -15.658 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.619 -16.635 -15.785 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.740 -15.252 -13.443 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.592 -16.998 -13.432 1.00 0.00 H new ATOM 133 N LYS A 9 7.062 -14.254 -14.468 1.00 0.00 N ATOM 134 CA LYS A 9 7.897 -13.086 -14.734 1.00 0.00 C ATOM 135 C LYS A 9 8.404 -12.517 -13.398 1.00 0.00 C ATOM 136 O LYS A 9 7.610 -12.390 -12.460 1.00 0.00 O ATOM 137 CB LYS A 9 7.070 -12.063 -15.530 1.00 0.00 C ATOM 138 CG LYS A 9 7.847 -10.839 -16.052 1.00 0.00 C ATOM 139 CD LYS A 9 8.728 -11.127 -17.281 1.00 0.00 C ATOM 140 CE LYS A 9 7.886 -11.259 -18.558 1.00 0.00 C ATOM 141 NZ LYS A 9 8.727 -11.427 -19.770 1.00 0.00 N ATOM 0 H LYS A 9 6.091 -14.019 -14.262 1.00 0.00 H new ATOM 0 HA LYS A 9 8.770 -13.350 -15.331 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.616 -12.572 -16.380 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.255 -11.711 -14.898 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.136 -10.052 -16.305 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.477 -10.454 -15.250 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.455 -10.325 -17.405 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.292 -12.046 -17.119 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.215 -12.113 -18.462 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.261 -10.374 -18.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.116 -11.512 -20.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.349 -10.601 -19.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.305 -12.286 -19.675 1.00 0.00 H new ATOM 170 N ASN A 11 10.113 -9.448 -10.855 1.00 0.00 N ATOM 171 CA ASN A 11 9.688 -8.099 -10.473 1.00 0.00 C ATOM 172 C ASN A 11 10.063 -7.076 -11.545 1.00 0.00 C ATOM 173 O ASN A 11 9.230 -6.654 -12.351 1.00 0.00 O ATOM 174 CB ASN A 11 10.319 -7.722 -9.119 1.00 0.00 C ATOM 175 CG ASN A 11 9.698 -8.464 -7.933 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.480 -8.597 -7.829 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.519 -8.974 -7.021 1.00 0.00 N ATOM 0 HA ASN A 11 8.602 -8.091 -10.377 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.388 -7.935 -9.152 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.212 -6.649 -8.963 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.141 -9.483 -6.222 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.527 -8.856 -7.120 1.00 0.00 H new ATOM 184 N SER A 12 11.340 -6.703 -11.587 1.00 0.00 N ATOM 185 CA SER A 12 11.880 -5.756 -12.553 1.00 0.00 C ATOM 186 C SER A 12 11.723 -6.281 -13.988 1.00 0.00 C ATOM 187 O SER A 12 11.748 -5.500 -14.937 1.00 0.00 O ATOM 188 CB SER A 12 13.354 -5.496 -12.208 1.00 0.00 C ATOM 189 OG SER A 12 13.534 -5.354 -10.800 1.00 0.00 O ATOM 0 H SER A 12 12.040 -7.059 -10.936 1.00 0.00 H new ATOM 0 HA SER A 12 11.326 -4.819 -12.500 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.967 -6.319 -12.575 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.696 -4.593 -12.714 1.00 0.00 H new ATOM 0 HG SER A 12 14.481 -5.191 -10.606 1.00 0.00 H new ATOM 215 N TRP A 14 9.177 -6.965 -15.595 1.00 0.00 N ATOM 216 CA TRP A 14 8.110 -6.258 -16.301 1.00 0.00 C ATOM 217 C TRP A 14 8.600 -5.077 -17.159 1.00 0.00 C ATOM 218 O TRP A 14 7.845 -4.628 -18.026 1.00 0.00 O ATOM 219 CB TRP A 14 7.070 -5.774 -15.282 1.00 0.00 C ATOM 220 CG TRP A 14 5.928 -6.702 -15.019 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.080 -7.220 -15.937 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.431 -7.152 -13.730 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.095 -7.950 -15.303 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.241 -7.911 -13.931 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.853 -6.946 -12.406 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.489 -8.411 -12.857 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.130 -7.468 -11.328 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.938 -8.185 -11.545 1.00 0.00 C ATOM 0 HA TRP A 14 7.671 -6.969 -17.001 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.579 -5.580 -14.338 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.667 -4.823 -15.629 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.161 -7.083 -17.005 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.353 -8.455 -15.787 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.750 -6.375 -12.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.578 -8.962 -13.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.489 -7.320 -10.320 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.371 -8.560 -10.706 1.00 0.00 H new ATOM 239 N THR A 15 9.806 -4.549 -16.927 1.00 0.00 N ATOM 240 CA THR A 15 10.340 -3.420 -17.686 1.00 0.00 C ATOM 241 C THR A 15 10.614 -3.869 -19.131 1.00 0.00 C ATOM 242 O THR A 15 10.127 -3.193 -20.068 1.00 0.00 O ATOM 243 CB THR A 15 11.580 -2.853 -16.969 1.00 0.00 C ATOM 244 OG1 THR A 15 11.243 -2.470 -15.638 1.00 0.00 O ATOM 245 CG2 THR A 15 12.181 -1.636 -17.684 1.00 0.00 C ATOM 246 OXT THR A 15 11.290 -4.902 -19.340 1.00 0.00 O ATOM 0 H THR A 15 10.439 -4.895 -16.206 1.00 0.00 H new ATOM 0 HA THR A 15 9.618 -2.606 -17.739 1.00 0.00 H new ATOM 0 HB THR A 15 12.325 -3.649 -16.972 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.309 -3.249 -15.047 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.051 -1.282 -17.131 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.482 -1.919 -18.693 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.437 -0.841 -17.737 1.00 0.00 H new