USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 hydrogens (2 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 1 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=-0.021) USER MOD Single : A 1 HIS N :NH3+ -171:sc= 0 (180deg=-0.0632) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 71:sc= 1.1 USER MOD Single : A 8 SER OG : rot 72:sc= 0.00567 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.489 -7.341 3.314 1.00 0.00 N ATOM 2 CA HIS A 1 8.066 -7.201 3.734 1.00 0.00 C ATOM 3 C HIS A 1 7.202 -8.312 3.142 1.00 0.00 C ATOM 4 O HIS A 1 7.298 -8.615 1.951 1.00 0.00 O ATOM 5 CB HIS A 1 7.547 -5.833 3.277 1.00 0.00 C ATOM 6 CG HIS A 1 8.281 -4.676 3.882 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.336 -4.445 5.241 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.997 -3.681 3.305 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.052 -3.358 5.472 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.465 -2.878 4.314 1.00 0.00 N ATOM 0 H1 HIS A 1 10.076 -6.669 3.848 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.813 -8.311 3.503 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.572 -7.140 2.297 1.00 0.00 H new ATOM 0 HA HIS A 1 8.009 -7.281 4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.621 -5.771 2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.490 -5.753 3.530 1.00 0.00 H new ATOM 0 HD2 HIS A 1 9.168 -3.545 2.247 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.263 -2.935 6.443 1.00 0.00 H new ATOM 0 HE2 HIS A 1 10.039 -2.044 4.189 1.00 0.00 H new ATOM 21 N ALA A 2 6.356 -8.911 3.981 1.00 0.00 N ATOM 22 CA ALA A 2 5.466 -9.987 3.544 1.00 0.00 C ATOM 23 C ALA A 2 4.482 -9.493 2.485 1.00 0.00 C ATOM 24 O ALA A 2 4.265 -10.158 1.471 1.00 0.00 O ATOM 25 CB ALA A 2 4.716 -10.573 4.733 1.00 0.00 C ATOM 0 H ALA A 2 6.268 -8.669 4.968 1.00 0.00 H new ATOM 0 HA ALA A 2 6.079 -10.769 3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.058 -11.372 4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.430 -10.974 5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.122 -9.793 5.209 1.00 0.00 H new ATOM 31 N GLU A 3 3.892 -8.321 2.727 1.00 0.00 N ATOM 32 CA GLU A 3 2.933 -7.732 1.793 1.00 0.00 C ATOM 33 C GLU A 3 3.618 -7.312 0.490 1.00 0.00 C ATOM 34 O GLU A 3 3.072 -7.515 -0.595 1.00 0.00 O ATOM 35 CB GLU A 3 2.226 -6.529 2.431 1.00 0.00 C ATOM 36 CG GLU A 3 3.166 -5.405 2.848 1.00 0.00 C ATOM 37 CD GLU A 3 2.438 -4.241 3.495 1.00 0.00 C ATOM 38 OE1 GLU A 3 1.595 -3.615 2.818 1.00 0.00 O ATOM 39 OE2 GLU A 3 2.711 -3.957 4.680 1.00 0.00 O ATOM 0 H GLU A 3 4.062 -7.761 3.563 1.00 0.00 H new ATOM 0 HA GLU A 3 2.188 -8.492 1.557 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.495 -6.134 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.672 -6.869 3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.907 -5.797 3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.709 -5.047 1.973 1.00 0.00 H new ATOM 46 N GLY A 4 4.814 -6.728 0.608 1.00 0.00 N ATOM 47 CA GLY A 4 5.554 -6.286 -0.564 1.00 0.00 C ATOM 48 C GLY A 4 5.908 -7.426 -1.503 1.00 0.00 C ATOM 49 O GLY A 4 5.646 -7.347 -2.705 1.00 0.00 O ATOM 0 H GLY A 4 5.282 -6.554 1.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.962 -5.547 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.469 -5.788 -0.243 1.00 0.00 H new ATOM 53 N THR A 5 6.501 -8.490 -0.955 1.00 0.00 N ATOM 54 CA THR A 5 6.886 -9.651 -1.757 1.00 0.00 C ATOM 55 C THR A 5 5.659 -10.349 -2.345 1.00 0.00 C ATOM 56 O THR A 5 5.676 -10.774 -3.501 1.00 0.00 O ATOM 57 CB THR A 5 7.721 -10.668 -0.943 1.00 0.00 C ATOM 58 OG1 THR A 5 8.134 -11.751 -1.786 1.00 0.00 O ATOM 59 CG2 THR A 5 6.932 -11.219 0.238 1.00 0.00 C ATOM 0 H THR A 5 6.724 -8.570 0.037 1.00 0.00 H new ATOM 0 HA THR A 5 7.506 -9.274 -2.570 1.00 0.00 H new ATOM 0 HB THR A 5 8.596 -10.145 -0.557 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.663 -12.389 -1.263 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.549 -11.930 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.646 -10.400 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.036 -11.721 -0.126 1.00 0.00 H new ATOM 67 N PHE A 6 4.592 -10.453 -1.546 1.00 0.00 N ATOM 68 CA PHE A 6 3.354 -11.086 -1.996 1.00 0.00 C ATOM 69 C PHE A 6 2.782 -10.351 -3.208 1.00 0.00 C ATOM 70 O PHE A 6 2.321 -10.978 -4.160 1.00 0.00 O ATOM 71 CB PHE A 6 2.320 -11.115 -0.864 1.00 0.00 C ATOM 72 CG PHE A 6 1.006 -11.734 -1.260 1.00 0.00 C ATOM 73 CD1 PHE A 6 0.966 -12.971 -1.888 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.188 -11.077 -1.008 1.00 0.00 C ATOM 75 CE1 PHE A 6 -0.239 -13.538 -2.255 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.396 -11.641 -1.374 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.421 -12.873 -1.998 1.00 0.00 C ATOM 0 H PHE A 6 4.563 -10.107 -0.587 1.00 0.00 H new ATOM 0 HA PHE A 6 3.585 -12.111 -2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.733 -11.669 -0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.142 -10.096 -0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.887 -13.496 -2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.175 -10.114 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.256 -14.501 -2.743 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.319 -11.119 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.364 -13.315 -2.284 1.00 0.00 H new ATOM 87 N THR A 7 2.825 -9.017 -3.164 1.00 0.00 N ATOM 88 CA THR A 7 2.321 -8.191 -4.259 1.00 0.00 C ATOM 89 C THR A 7 3.078 -8.477 -5.556 1.00 0.00 C ATOM 90 O THR A 7 2.470 -8.635 -6.617 1.00 0.00 O ATOM 91 CB THR A 7 2.438 -6.688 -3.926 1.00 0.00 C ATOM 92 OG1 THR A 7 1.686 -6.388 -2.743 1.00 0.00 O ATOM 93 CG2 THR A 7 1.934 -5.829 -5.078 1.00 0.00 C ATOM 0 H THR A 7 3.205 -8.487 -2.380 1.00 0.00 H new ATOM 0 HA THR A 7 1.269 -8.445 -4.393 1.00 0.00 H new ATOM 0 HB THR A 7 3.491 -6.462 -3.760 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.139 -6.769 -1.962 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.029 -4.775 -4.815 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.525 -6.035 -5.971 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.887 -6.061 -5.274 1.00 0.00 H new ATOM 101 N SER A 8 4.407 -8.542 -5.459 1.00 0.00 N ATOM 102 CA SER A 8 5.257 -8.809 -6.619 1.00 0.00 C ATOM 103 C SER A 8 4.964 -10.187 -7.215 1.00 0.00 C ATOM 104 O SER A 8 4.795 -10.320 -8.429 1.00 0.00 O ATOM 105 CB SER A 8 6.736 -8.715 -6.229 1.00 0.00 C ATOM 106 OG SER A 8 7.052 -7.428 -5.727 1.00 0.00 O ATOM 0 H SER A 8 4.919 -8.413 -4.586 1.00 0.00 H new ATOM 0 HA SER A 8 5.036 -8.055 -7.374 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.965 -9.469 -5.475 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.358 -8.933 -7.097 1.00 0.00 H new ATOM 0 HG SER A 8 6.655 -7.317 -4.838 1.00 0.00 H new ATOM 112 N ASP A 9 4.903 -11.206 -6.354 1.00 0.00 N ATOM 113 CA ASP A 9 4.628 -12.573 -6.795 1.00 0.00 C ATOM 114 C ASP A 9 3.203 -12.691 -7.340 1.00 0.00 C ATOM 115 O ASP A 9 2.998 -13.141 -8.469 1.00 0.00 O ATOM 116 CB ASP A 9 4.832 -13.555 -5.630 1.00 0.00 C ATOM 117 CG ASP A 9 4.730 -15.020 -6.040 1.00 0.00 C ATOM 118 OD1 ASP A 9 4.595 -15.306 -7.250 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.795 -15.885 -5.142 1.00 0.00 O ATOM 0 H ASP A 9 5.041 -11.109 -5.348 1.00 0.00 H new ATOM 0 HA ASP A 9 5.324 -12.822 -7.596 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.811 -13.379 -5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.089 -13.350 -4.859 1.00 0.00 H new ATOM 124 N PHE A 10 2.226 -12.277 -6.532 1.00 0.00 N ATOM 125 CA PHE A 10 0.820 -12.327 -6.927 1.00 0.00 C ATOM 126 C PHE A 10 0.524 -11.272 -8.000 1.00 0.00 C ATOM 127 O PHE A 10 -0.433 -10.502 -7.888 1.00 0.00 O ATOM 128 CB PHE A 10 -0.079 -12.123 -5.699 1.00 0.00 C ATOM 129 CG PHE A 10 -1.547 -12.317 -5.971 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.999 -13.434 -6.657 1.00 0.00 C ATOM 131 CD2 PHE A 10 -2.473 -11.382 -5.538 1.00 0.00 C ATOM 132 CE1 PHE A 10 -3.346 -13.613 -6.906 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.821 -11.556 -5.784 1.00 0.00 C ATOM 134 CZ PHE A 10 -4.258 -12.673 -6.470 1.00 0.00 C ATOM 0 H PHE A 10 2.385 -11.902 -5.597 1.00 0.00 H new ATOM 0 HA PHE A 10 0.609 -13.308 -7.352 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.229 -12.817 -4.917 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.077 -11.116 -5.311 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.290 -14.173 -7.001 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.137 -10.507 -5.002 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.685 -14.488 -7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.533 -10.820 -5.441 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.311 -12.810 -6.665 1.00 0.00 H new ATOM 144 N PHE A 11 1.361 -11.244 -9.040 1.00 0.00 N ATOM 145 CA PHE A 11 1.202 -10.287 -10.134 1.00 0.00 C ATOM 146 C PHE A 11 2.115 -10.652 -11.300 1.00 0.00 C ATOM 147 O PHE A 11 1.663 -11.175 -12.319 1.00 0.00 O ATOM 148 CB PHE A 11 1.528 -8.869 -9.652 1.00 0.00 C ATOM 149 CG PHE A 11 1.106 -7.786 -10.608 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.186 -7.749 -11.111 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.002 -6.805 -11.001 1.00 0.00 C ATOM 152 CE1 PHE A 11 -0.574 -6.754 -11.988 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.619 -5.808 -11.877 1.00 0.00 C ATOM 154 CZ PHE A 11 0.330 -5.782 -12.371 1.00 0.00 C ATOM 0 H PHE A 11 2.156 -11.874 -9.146 1.00 0.00 H new ATOM 0 HA PHE A 11 0.166 -10.322 -10.470 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.041 -8.702 -8.691 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.602 -8.792 -9.482 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.897 -8.506 -10.814 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.012 -6.820 -10.618 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.583 -6.736 -12.374 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.327 -5.049 -12.175 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.029 -5.003 -13.056 1.00 0.00 H new HETATM 164 N NH2 A 12 3.403 -10.378 -11.141 1.00 0.00 N TER 167 NH2 A 12