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= -0.0315 X(o=-0.032,f=-0.032) USER MOD Single : A 1 HIS N :NH3+ -172:sc= 0 (180deg=-0.0587) USER MOD Single : A 5 THR OG1 : rot -73:sc= 0.192 USER MOD Single : A 7 THR OG1 : rot 81:sc= 1.22 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.382 -7.186 3.075 1.00 0.00 N ATOM 2 CA HIS A 1 7.988 -7.113 3.592 1.00 0.00 C ATOM 3 C HIS A 1 7.112 -8.206 2.984 1.00 0.00 C ATOM 4 O HIS A 1 7.151 -8.443 1.776 1.00 0.00 O ATOM 5 CB HIS A 1 7.408 -5.732 3.264 1.00 0.00 C ATOM 6 CG HIS A 1 8.144 -4.599 3.912 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.268 -4.465 5.279 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.799 -3.544 3.372 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.966 -3.377 5.551 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.301 -2.801 4.412 1.00 0.00 N ATOM 0 H1 HIS A 1 9.983 -6.522 3.603 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.746 -8.153 3.194 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.392 -6.934 2.066 1.00 0.00 H new ATOM 0 HA HIS A 1 8.005 -7.266 4.671 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.420 -5.590 2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.365 -5.702 3.578 1.00 0.00 H new ATOM 0 HD2 HIS A 1 8.907 -3.327 2.319 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.219 -3.020 6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.845 -1.943 4.319 1.00 0.00 H new ATOM 21 N ALA A 2 6.319 -8.865 3.831 1.00 0.00 N ATOM 22 CA ALA A 2 5.426 -9.933 3.383 1.00 0.00 C ATOM 23 C ALA A 2 4.395 -9.414 2.381 1.00 0.00 C ATOM 24 O ALA A 2 4.114 -10.065 1.376 1.00 0.00 O ATOM 25 CB ALA A 2 4.728 -10.576 4.574 1.00 0.00 C ATOM 0 H ALA A 2 6.278 -8.677 4.833 1.00 0.00 H new ATOM 0 HA ALA A 2 6.033 -10.686 2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.067 -11.369 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.473 -10.997 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.143 -9.823 5.103 1.00 0.00 H new ATOM 31 N GLU A 3 3.837 -8.237 2.663 1.00 0.00 N ATOM 32 CA GLU A 3 2.837 -7.625 1.787 1.00 0.00 C ATOM 33 C GLU A 3 3.442 -7.237 0.438 1.00 0.00 C ATOM 34 O GLU A 3 2.807 -7.405 -0.604 1.00 0.00 O ATOM 35 CB GLU A 3 2.212 -6.392 2.454 1.00 0.00 C ATOM 36 CG GLU A 3 1.315 -6.716 3.644 1.00 0.00 C ATOM 37 CD GLU A 3 2.060 -7.374 4.793 1.00 0.00 C ATOM 38 OE1 GLU A 3 2.981 -6.738 5.348 1.00 0.00 O ATOM 39 OE2 GLU A 3 1.724 -8.528 5.134 1.00 0.00 O ATOM 0 H GLU A 3 4.061 -7.687 3.492 1.00 0.00 H new ATOM 0 HA GLU A 3 2.057 -8.366 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.010 -5.727 2.785 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.630 -5.846 1.712 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.849 -5.797 4.000 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.511 -7.375 3.316 1.00 0.00 H new ATOM 46 N GLY A 4 4.674 -6.723 0.464 1.00 0.00 N ATOM 47 CA GLY A 4 5.348 -6.321 -0.759 1.00 0.00 C ATOM 48 C GLY A 4 5.741 -7.504 -1.620 1.00 0.00 C ATOM 49 O GLY A 4 5.566 -7.480 -2.840 1.00 0.00 O ATOM 0 H GLY A 4 5.217 -6.579 1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.695 -5.661 -1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.240 -5.747 -0.507 1.00 0.00 H new ATOM 53 N THR A 5 6.271 -8.542 -0.976 1.00 0.00 N ATOM 54 CA THR A 5 6.693 -9.749 -1.674 1.00 0.00 C ATOM 55 C THR A 5 5.503 -10.452 -2.316 1.00 0.00 C ATOM 56 O THR A 5 5.558 -10.835 -3.485 1.00 0.00 O ATOM 57 CB THR A 5 7.416 -10.723 -0.724 1.00 0.00 C ATOM 58 OG1 THR A 5 6.594 -11.013 0.413 1.00 0.00 O ATOM 59 CG2 THR A 5 8.748 -10.148 -0.262 1.00 0.00 C ATOM 0 H THR A 5 6.418 -8.568 0.033 1.00 0.00 H new ATOM 0 HA THR A 5 7.389 -9.442 -2.455 1.00 0.00 H new ATOM 0 HB THR A 5 7.608 -11.645 -1.273 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.574 -10.235 1.009 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.237 -10.856 0.407 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.386 -9.967 -1.127 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.576 -9.210 0.265 1.00 0.00 H new ATOM 67 N PHE A 6 4.424 -10.598 -1.548 1.00 0.00 N ATOM 68 CA PHE A 6 3.206 -11.235 -2.041 1.00 0.00 C ATOM 69 C PHE A 6 2.677 -10.510 -3.278 1.00 0.00 C ATOM 70 O PHE A 6 2.260 -11.148 -4.244 1.00 0.00 O ATOM 71 CB PHE A 6 2.138 -11.259 -0.946 1.00 0.00 C ATOM 72 CG PHE A 6 2.290 -12.393 0.035 1.00 0.00 C ATOM 73 CD1 PHE A 6 3.541 -12.766 0.507 1.00 0.00 C ATOM 74 CD2 PHE A 6 1.177 -13.087 0.483 1.00 0.00 C ATOM 75 CE1 PHE A 6 3.675 -13.807 1.406 1.00 0.00 C ATOM 76 CE2 PHE A 6 1.307 -14.129 1.381 1.00 0.00 C ATOM 77 CZ PHE A 6 2.557 -14.489 1.843 1.00 0.00 C ATOM 0 H PHE A 6 4.370 -10.282 -0.580 1.00 0.00 H new ATOM 0 HA PHE A 6 3.447 -12.261 -2.321 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.169 -10.315 -0.402 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.155 -11.326 -1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.419 -12.237 0.168 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.196 -12.810 0.126 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.654 -14.087 1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.431 -14.662 1.721 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.660 -15.303 2.545 1.00 0.00 H new ATOM 87 N THR A 7 2.712 -9.175 -3.245 1.00 0.00 N ATOM 88 CA THR A 7 2.250 -8.365 -4.371 1.00 0.00 C ATOM 89 C THR A 7 3.018 -8.714 -5.645 1.00 0.00 C ATOM 90 O THR A 7 2.426 -8.864 -6.713 1.00 0.00 O ATOM 91 CB THR A 7 2.408 -6.856 -4.081 1.00 0.00 C ATOM 92 OG1 THR A 7 1.639 -6.495 -2.928 1.00 0.00 O ATOM 93 CG2 THR A 7 1.959 -6.018 -5.271 1.00 0.00 C ATOM 0 H THR A 7 3.055 -8.635 -2.451 1.00 0.00 H new ATOM 0 HA THR A 7 1.193 -8.588 -4.514 1.00 0.00 H new ATOM 0 HB THR A 7 3.464 -6.659 -3.896 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.133 -6.735 -2.117 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.082 -4.960 -5.038 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.563 -6.270 -6.142 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.910 -6.223 -5.485 1.00 0.00 H new ATOM 101 N SER A 8 4.339 -8.847 -5.518 1.00 0.00 N ATOM 102 CA SER A 8 5.196 -9.184 -6.655 1.00 0.00 C ATOM 103 C SER A 8 4.846 -10.561 -7.228 1.00 0.00 C ATOM 104 O SER A 8 4.796 -10.735 -8.446 1.00 0.00 O ATOM 105 CB SER A 8 6.670 -9.153 -6.235 1.00 0.00 C ATOM 106 OG SER A 8 7.522 -9.448 -7.330 1.00 0.00 O ATOM 0 H SER A 8 4.839 -8.726 -4.637 1.00 0.00 H new ATOM 0 HA SER A 8 5.027 -8.439 -7.433 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.916 -8.170 -5.834 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.838 -9.874 -5.435 1.00 0.00 H new ATOM 0 HG SER A 8 8.456 -9.420 -7.035 1.00 0.00 H new ATOM 112 N ASP A 9 4.612 -11.534 -6.345 1.00 0.00 N ATOM 113 CA ASP A 9 4.272 -12.895 -6.765 1.00 0.00 C ATOM 114 C ASP A 9 2.891 -12.957 -7.421 1.00 0.00 C ATOM 115 O ASP A 9 2.724 -13.580 -8.471 1.00 0.00 O ATOM 116 CB ASP A 9 4.318 -13.854 -5.569 1.00 0.00 C ATOM 117 CG ASP A 9 5.691 -13.927 -4.925 1.00 0.00 C ATOM 118 OD1 ASP A 9 6.661 -14.283 -5.627 1.00 0.00 O ATOM 119 OD2 ASP A 9 5.794 -13.632 -3.715 1.00 0.00 O ATOM 0 H ASP A 9 4.652 -11.405 -5.334 1.00 0.00 H new ATOM 0 HA ASP A 9 5.013 -13.200 -7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.589 -13.534 -4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.022 -14.851 -5.897 1.00 0.00 H new ATOM 124 N PHE A 10 1.903 -12.319 -6.789 1.00 0.00 N ATOM 125 CA PHE A 10 0.531 -12.310 -7.303 1.00 0.00 C ATOM 126 C PHE A 10 0.423 -11.541 -8.620 1.00 0.00 C ATOM 127 O PHE A 10 -0.154 -12.037 -9.588 1.00 0.00 O ATOM 128 CB PHE A 10 -0.428 -11.707 -6.267 1.00 0.00 C ATOM 129 CG PHE A 10 -0.723 -12.608 -5.094 1.00 0.00 C ATOM 130 CD1 PHE A 10 0.287 -13.323 -4.464 1.00 0.00 C ATOM 131 CD2 PHE A 10 -2.019 -12.736 -4.620 1.00 0.00 C ATOM 132 CE1 PHE A 10 0.008 -14.144 -3.388 1.00 0.00 C ATOM 133 CE2 PHE A 10 -2.303 -13.556 -3.544 1.00 0.00 C ATOM 134 CZ PHE A 10 -1.288 -14.261 -2.928 1.00 0.00 C ATOM 0 H PHE A 10 2.028 -11.801 -5.919 1.00 0.00 H new ATOM 0 HA PHE A 10 0.250 -13.346 -7.494 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.003 -10.774 -5.896 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.366 -11.455 -6.761 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.303 -13.236 -4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.818 -12.188 -5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.804 -14.694 -2.907 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.318 -13.645 -3.185 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.508 -14.903 -2.088 1.00 0.00 H new ATOM 144 N PHE A 11 0.978 -10.330 -8.648 1.00 0.00 N ATOM 145 CA PHE A 11 0.940 -9.491 -9.847 1.00 0.00 C ATOM 146 C PHE A 11 1.844 -10.056 -10.944 1.00 0.00 C ATOM 147 O PHE A 11 1.381 -10.373 -12.039 1.00 0.00 O ATOM 148 CB PHE A 11 1.350 -8.049 -9.518 1.00 0.00 C ATOM 149 CG PHE A 11 0.321 -7.277 -8.731 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.281 -7.823 -7.605 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.041 -5.997 -9.121 1.00 0.00 C ATOM 152 CE1 PHE A 11 -1.222 -7.108 -6.888 1.00 0.00 C ATOM 153 CE2 PHE A 11 -0.981 -5.278 -8.407 1.00 0.00 C ATOM 154 CZ PHE A 11 -1.572 -5.834 -7.290 1.00 0.00 C ATOM 0 H PHE A 11 1.460 -9.907 -7.854 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.086 -9.488 -10.214 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.283 -8.068 -8.954 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.551 -7.519 -10.449 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.011 -8.819 -7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.417 -5.556 -9.994 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.683 -7.545 -6.015 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.253 -4.282 -8.723 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.307 -5.273 -6.731 1.00 0.00 H new HETATM 164 N NH2 A 12 3.134 -10.184 -10.651 1.00 0.00 N TER 167 NH2 A 12