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= 0.22 K(o=0.22,f=-2!) USER MOD Single : A 1 HIS N :NH3+ 152:sc= 0.835 (180deg=0.319) USER MOD Single : A 5 THR OG1 : rot -82:sc= 1.21 USER MOD Single : A 7 THR OG1 : rot 68:sc= 0.972 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.456 -7.711 2.777 1.00 0.00 N ATOM 2 CA HIS A 1 8.103 -7.201 3.135 1.00 0.00 C ATOM 3 C HIS A 1 7.074 -8.321 3.069 1.00 0.00 C ATOM 4 O HIS A 1 6.969 -9.012 2.057 1.00 0.00 O ATOM 5 CB HIS A 1 7.712 -6.082 2.161 1.00 0.00 C ATOM 6 CG HIS A 1 8.645 -4.908 2.166 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.965 -4.987 1.771 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.436 -3.615 2.510 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.526 -3.796 1.870 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.620 -2.947 2.316 1.00 0.00 N ATOM 0 H1 HIS A 1 10.021 -6.939 2.369 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.928 -8.072 3.630 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.365 -8.478 2.081 1.00 0.00 H new ATOM 0 HA HIS A 1 8.128 -6.814 4.154 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.668 -6.493 1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.709 -5.735 2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.511 -3.189 2.870 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.551 -3.558 1.627 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.774 -1.954 2.489 1.00 0.00 H new ATOM 21 N ALA A 2 6.321 -8.502 4.150 1.00 0.00 N ATOM 22 CA ALA A 2 5.308 -9.553 4.202 1.00 0.00 C ATOM 23 C ALA A 2 4.251 -9.376 3.111 1.00 0.00 C ATOM 24 O ALA A 2 3.930 -10.323 2.394 1.00 0.00 O ATOM 25 CB ALA A 2 4.652 -9.598 5.571 1.00 0.00 C ATOM 0 H ALA A 2 6.392 -7.939 4.997 1.00 0.00 H new ATOM 0 HA ALA A 2 5.814 -10.502 4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.901 -10.387 5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.408 -9.799 6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.176 -8.640 5.778 1.00 0.00 H new ATOM 31 N GLU A 3 3.716 -8.158 2.991 1.00 0.00 N ATOM 32 CA GLU A 3 2.698 -7.855 1.981 1.00 0.00 C ATOM 33 C GLU A 3 3.335 -7.557 0.622 1.00 0.00 C ATOM 34 O GLU A 3 2.792 -7.926 -0.423 1.00 0.00 O ATOM 35 CB GLU A 3 1.851 -6.656 2.416 1.00 0.00 C ATOM 36 CG GLU A 3 0.705 -6.345 1.463 1.00 0.00 C ATOM 37 CD GLU A 3 0.628 -4.873 1.103 1.00 0.00 C ATOM 38 OE1 GLU A 3 0.397 -4.048 2.012 1.00 0.00 O ATOM 39 OE2 GLU A 3 0.810 -4.543 -0.090 1.00 0.00 O ATOM 0 H GLU A 3 3.971 -7.366 3.581 1.00 0.00 H new ATOM 0 HA GLU A 3 2.062 -8.735 1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.445 -6.849 3.409 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.493 -5.779 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.825 -6.932 0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.236 -6.653 1.919 1.00 0.00 H new ATOM 46 N GLY A 4 4.489 -6.880 0.650 1.00 0.00 N ATOM 47 CA GLY A 4 5.194 -6.525 -0.571 1.00 0.00 C ATOM 48 C GLY A 4 5.586 -7.734 -1.385 1.00 0.00 C ATOM 49 O GLY A 4 5.522 -7.711 -2.618 1.00 0.00 O ATOM 0 H GLY A 4 4.948 -6.571 1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.562 -5.874 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.089 -5.956 -0.318 1.00 0.00 H new ATOM 53 N THR A 5 5.987 -8.794 -0.689 1.00 0.00 N ATOM 54 CA THR A 5 6.388 -10.028 -1.339 1.00 0.00 C ATOM 55 C THR A 5 5.226 -10.631 -2.117 1.00 0.00 C ATOM 56 O THR A 5 5.375 -10.985 -3.287 1.00 0.00 O ATOM 57 CB THR A 5 6.925 -11.057 -0.324 1.00 0.00 C ATOM 58 OG1 THR A 5 6.022 -11.189 0.786 1.00 0.00 O ATOM 59 CG2 THR A 5 8.311 -10.664 0.172 1.00 0.00 C ATOM 0 H THR A 5 6.041 -8.818 0.329 1.00 0.00 H new ATOM 0 HA THR A 5 7.192 -9.780 -2.032 1.00 0.00 H new ATOM 0 HB THR A 5 7.002 -12.019 -0.831 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.183 -10.465 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.666 -11.407 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.999 -10.615 -0.672 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.261 -9.689 0.657 1.00 0.00 H new ATOM 67 N PHE A 6 4.064 -10.718 -1.472 1.00 0.00 N ATOM 68 CA PHE A 6 2.867 -11.247 -2.118 1.00 0.00 C ATOM 69 C PHE A 6 2.453 -10.366 -3.297 1.00 0.00 C ATOM 70 O PHE A 6 1.972 -10.866 -4.313 1.00 0.00 O ATOM 71 CB PHE A 6 1.719 -11.361 -1.113 1.00 0.00 C ATOM 72 CG PHE A 6 1.670 -12.683 -0.392 1.00 0.00 C ATOM 73 CD1 PHE A 6 2.806 -13.218 0.196 1.00 0.00 C ATOM 74 CD2 PHE A 6 0.482 -13.393 -0.312 1.00 0.00 C ATOM 75 CE1 PHE A 6 2.756 -14.436 0.849 1.00 0.00 C ATOM 76 CE2 PHE A 6 0.427 -14.609 0.340 1.00 0.00 C ATOM 77 CZ PHE A 6 1.566 -15.132 0.921 1.00 0.00 C ATOM 0 H PHE A 6 3.927 -10.429 -0.503 1.00 0.00 H new ATOM 0 HA PHE A 6 3.098 -12.243 -2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.811 -10.561 -0.379 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.775 -11.208 -1.635 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.740 -12.678 0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.412 -12.990 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.648 -14.843 1.303 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.506 -15.151 0.396 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.526 -16.083 1.430 1.00 0.00 H new ATOM 87 N THR A 7 2.648 -9.053 -3.151 1.00 0.00 N ATOM 88 CA THR A 7 2.304 -8.099 -4.202 1.00 0.00 C ATOM 89 C THR A 7 3.148 -8.336 -5.457 1.00 0.00 C ATOM 90 O THR A 7 2.615 -8.464 -6.560 1.00 0.00 O ATOM 91 CB THR A 7 2.509 -6.646 -3.718 1.00 0.00 C ATOM 92 OG1 THR A 7 1.712 -6.403 -2.551 1.00 0.00 O ATOM 93 CG2 THR A 7 2.141 -5.638 -4.804 1.00 0.00 C ATOM 0 H THR A 7 3.043 -8.628 -2.312 1.00 0.00 H new ATOM 0 HA THR A 7 1.252 -8.250 -4.446 1.00 0.00 H new ATOM 0 HB THR A 7 3.565 -6.520 -3.479 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.056 -6.934 -1.803 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.297 -4.626 -4.429 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.769 -5.802 -5.680 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.094 -5.765 -5.079 1.00 0.00 H new ATOM 101 N SER A 8 4.467 -8.395 -5.276 1.00 0.00 N ATOM 102 CA SER A 8 5.398 -8.614 -6.383 1.00 0.00 C ATOM 103 C SER A 8 5.227 -10.001 -7.010 1.00 0.00 C ATOM 104 O SER A 8 5.247 -10.141 -8.233 1.00 0.00 O ATOM 105 CB SER A 8 6.843 -8.443 -5.901 1.00 0.00 C ATOM 106 OG SER A 8 7.764 -8.637 -6.960 1.00 0.00 O ATOM 0 H SER A 8 4.917 -8.293 -4.367 1.00 0.00 H new ATOM 0 HA SER A 8 5.173 -7.870 -7.147 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.973 -7.446 -5.481 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.049 -9.155 -5.102 1.00 0.00 H new ATOM 0 HG SER A 8 8.677 -8.520 -6.625 1.00 0.00 H new ATOM 112 N ASP A 9 5.079 -11.023 -6.167 1.00 0.00 N ATOM 113 CA ASP A 9 4.926 -12.397 -6.645 1.00 0.00 C ATOM 114 C ASP A 9 3.618 -12.592 -7.414 1.00 0.00 C ATOM 115 O ASP A 9 3.605 -13.222 -8.473 1.00 0.00 O ATOM 116 CB ASP A 9 4.992 -13.376 -5.471 1.00 0.00 C ATOM 117 CG ASP A 9 4.959 -14.824 -5.922 1.00 0.00 C ATOM 118 OD1 ASP A 9 5.854 -15.226 -6.696 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.038 -15.554 -5.502 1.00 0.00 O ATOM 0 H ASP A 9 5.062 -10.926 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 9 5.748 -12.597 -7.332 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.905 -13.196 -4.903 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.155 -13.189 -4.798 1.00 0.00 H new ATOM 124 N PHE A 10 2.520 -12.063 -6.874 1.00 0.00 N ATOM 125 CA PHE A 10 1.212 -12.200 -7.513 1.00 0.00 C ATOM 126 C PHE A 10 1.159 -11.463 -8.850 1.00 0.00 C ATOM 127 O PHE A 10 0.727 -12.029 -9.856 1.00 0.00 O ATOM 128 CB PHE A 10 0.104 -11.682 -6.593 1.00 0.00 C ATOM 129 CG PHE A 10 -1.277 -11.871 -7.154 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.662 -13.090 -7.690 1.00 0.00 C ATOM 131 CD2 PHE A 10 -2.189 -10.830 -7.142 1.00 0.00 C ATOM 132 CE1 PHE A 10 -2.930 -13.266 -8.204 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.461 -11.000 -7.655 1.00 0.00 C ATOM 134 CZ PHE A 10 -3.832 -12.220 -8.186 1.00 0.00 C ATOM 0 H PHE A 10 2.510 -11.538 -6.000 1.00 0.00 H new ATOM 0 HA PHE A 10 1.054 -13.262 -7.702 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.171 -12.194 -5.633 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.268 -10.622 -6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.961 -13.912 -7.705 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.904 -9.875 -6.727 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.217 -14.220 -8.620 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.164 -10.180 -7.641 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.826 -12.356 -8.586 1.00 0.00 H new ATOM 144 N PHE A 11 1.589 -10.203 -8.855 1.00 0.00 N ATOM 145 CA PHE A 11 1.575 -9.399 -10.079 1.00 0.00 C ATOM 146 C PHE A 11 2.820 -9.646 -10.927 1.00 0.00 C ATOM 147 O PHE A 11 2.733 -10.193 -12.025 1.00 0.00 O ATOM 148 CB PHE A 11 1.438 -7.906 -9.760 1.00 0.00 C ATOM 149 CG PHE A 11 0.112 -7.540 -9.155 1.00 0.00 C ATOM 150 CD1 PHE A 11 -1.011 -7.393 -9.955 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.015 -7.350 -7.789 1.00 0.00 C ATOM 152 CE1 PHE A 11 -2.233 -7.063 -9.403 1.00 0.00 C ATOM 153 CE2 PHE A 11 -1.235 -7.019 -7.231 1.00 0.00 C ATOM 154 CZ PHE A 11 -2.346 -6.875 -8.040 1.00 0.00 C ATOM 0 H PHE A 11 1.949 -9.718 -8.033 1.00 0.00 H new ATOM 0 HA PHE A 11 0.705 -9.710 -10.657 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.234 -7.615 -9.074 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.581 -7.333 -10.676 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.929 -7.538 -11.022 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.850 -7.462 -7.152 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.100 -6.952 -10.037 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.320 -6.873 -6.164 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.301 -6.616 -7.607 1.00 0.00 H new HETATM 164 N NH2 A 12 3.981 -9.237 -10.425 1.00 0.00 N TER 167 NH2 A 12