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 Set 1.1: A 1 HIS N :NH3+ 177:sc= 0.557 (180deg=-0.00655) USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 1 HIS : no HD1:sc= -0.217 K(o=-0.22,f=-1.6) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.054 -8.059 0.486 1.00 0.00 N ATOM 2 CA HIS A 1 9.125 -7.916 1.966 1.00 0.00 C ATOM 3 C HIS A 1 7.746 -7.657 2.565 1.00 0.00 C ATOM 4 O HIS A 1 6.887 -7.031 1.939 1.00 0.00 O ATOM 5 CB HIS A 1 10.078 -6.768 2.303 1.00 0.00 C ATOM 6 CG HIS A 1 10.519 -6.738 3.736 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.696 -6.355 4.772 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.708 -7.057 4.301 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.357 -6.437 5.913 1.00 0.00 C ATOM 10 NE2 HIS A 1 11.580 -6.861 5.654 1.00 0.00 N ATOM 0 H1 HIS A 1 10.013 -8.184 0.103 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.474 -8.888 0.245 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.625 -7.205 0.075 1.00 0.00 H new ATOM 0 HA HIS A 1 9.496 -8.846 2.396 1.00 0.00 H new ATOM 0 HB2 HIS A 1 10.958 -6.842 1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.590 -5.823 2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.592 -7.401 3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.964 -6.198 6.890 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.312 -7.018 6.347 1.00 0.00 H new ATOM 21 N ALA A 2 7.554 -8.152 3.787 1.00 0.00 N ATOM 22 CA ALA A 2 6.292 -7.995 4.508 1.00 0.00 C ATOM 23 C ALA A 2 5.100 -8.458 3.653 1.00 0.00 C ATOM 24 O ALA A 2 5.175 -9.499 2.997 1.00 0.00 O ATOM 25 CB ALA A 2 6.136 -6.545 4.956 1.00 0.00 C ATOM 0 H ALA A 2 8.265 -8.671 4.303 1.00 0.00 H new ATOM 0 HA ALA A 2 6.308 -8.630 5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.195 -6.429 5.493 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.964 -6.276 5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.138 -5.892 4.083 1.00 0.00 H new ATOM 31 N GLU A 3 4.009 -7.682 3.655 1.00 0.00 N ATOM 32 CA GLU A 3 2.818 -8.013 2.872 1.00 0.00 C ATOM 33 C GLU A 3 3.106 -7.911 1.373 1.00 0.00 C ATOM 34 O GLU A 3 2.603 -8.708 0.578 1.00 0.00 O ATOM 35 CB GLU A 3 1.659 -7.083 3.248 1.00 0.00 C ATOM 36 CG GLU A 3 0.372 -7.367 2.488 1.00 0.00 C ATOM 37 CD GLU A 3 -0.776 -6.477 2.928 1.00 0.00 C ATOM 38 OE1 GLU A 3 -0.662 -5.241 2.780 1.00 0.00 O ATOM 39 OE2 GLU A 3 -1.789 -7.016 3.421 1.00 0.00 O ATOM 0 H GLU A 3 3.929 -6.819 4.193 1.00 0.00 H new ATOM 0 HA GLU A 3 2.537 -9.041 3.100 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.466 -7.172 4.317 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.959 -6.051 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.546 -7.227 1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.093 -8.411 2.631 1.00 0.00 H new ATOM 46 N GLY A 4 3.920 -6.918 1.003 1.00 0.00 N ATOM 47 CA GLY A 4 4.278 -6.704 -0.391 1.00 0.00 C ATOM 48 C GLY A 4 4.933 -7.912 -1.047 1.00 0.00 C ATOM 49 O GLY A 4 4.897 -8.039 -2.271 1.00 0.00 O ATOM 0 H GLY A 4 4.340 -6.254 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.381 -6.440 -0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.957 -5.854 -0.456 1.00 0.00 H new ATOM 53 N THR A 5 5.549 -8.790 -0.244 1.00 0.00 N ATOM 54 CA THR A 5 6.225 -9.979 -0.777 1.00 0.00 C ATOM 55 C THR A 5 5.347 -10.736 -1.776 1.00 0.00 C ATOM 56 O THR A 5 5.729 -10.905 -2.935 1.00 0.00 O ATOM 57 CB THR A 5 6.650 -10.947 0.351 1.00 0.00 C ATOM 58 OG1 THR A 5 7.495 -10.272 1.287 1.00 0.00 O ATOM 59 CG2 THR A 5 7.388 -12.156 -0.211 1.00 0.00 C ATOM 0 H THR A 5 5.593 -8.700 0.771 1.00 0.00 H new ATOM 0 HA THR A 5 7.114 -9.615 -1.292 1.00 0.00 H new ATOM 0 HB THR A 5 5.746 -11.291 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.757 -10.893 1.998 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.675 -12.819 0.605 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.736 -12.691 -0.902 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.282 -11.824 -0.739 1.00 0.00 H new ATOM 67 N PHE A 6 4.170 -11.180 -1.329 1.00 0.00 N ATOM 68 CA PHE A 6 3.249 -11.906 -2.202 1.00 0.00 C ATOM 69 C PHE A 6 2.737 -10.997 -3.317 1.00 0.00 C ATOM 70 O PHE A 6 2.553 -11.440 -4.450 1.00 0.00 O ATOM 71 CB PHE A 6 2.069 -12.473 -1.409 1.00 0.00 C ATOM 72 CG PHE A 6 1.132 -13.301 -2.246 1.00 0.00 C ATOM 73 CD1 PHE A 6 1.612 -14.352 -3.014 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.226 -13.028 -2.267 1.00 0.00 C ATOM 75 CE1 PHE A 6 0.755 -15.113 -3.786 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.088 -13.786 -3.038 1.00 0.00 C ATOM 77 CZ PHE A 6 -0.596 -14.830 -3.798 1.00 0.00 C ATOM 0 H PHE A 6 3.835 -11.050 -0.374 1.00 0.00 H new ATOM 0 HA PHE A 6 3.798 -12.737 -2.645 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.450 -13.084 -0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.513 -11.650 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.668 -14.578 -3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.616 -12.214 -1.674 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.142 -15.928 -4.379 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.145 -13.562 -3.046 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.268 -15.424 -4.400 1.00 0.00 H new ATOM 87 N THR A 7 2.514 -9.723 -2.984 1.00 0.00 N ATOM 88 CA THR A 7 2.030 -8.740 -3.950 1.00 0.00 C ATOM 89 C THR A 7 2.920 -8.708 -5.191 1.00 0.00 C ATOM 90 O THR A 7 2.431 -8.786 -6.318 1.00 0.00 O ATOM 91 CB THR A 7 1.982 -7.330 -3.326 1.00 0.00 C ATOM 92 OG1 THR A 7 1.104 -7.324 -2.195 1.00 0.00 O ATOM 93 CG2 THR A 7 1.511 -6.296 -4.338 1.00 0.00 C ATOM 0 H THR A 7 2.663 -9.349 -2.047 1.00 0.00 H new ATOM 0 HA THR A 7 1.022 -9.039 -4.239 1.00 0.00 H new ATOM 0 HB THR A 7 2.992 -7.069 -3.009 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.081 -6.426 -1.804 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.487 -5.312 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.196 -6.278 -5.185 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.511 -6.556 -4.686 1.00 0.00 H new ATOM 101 N SER A 8 4.230 -8.605 -4.970 1.00 0.00 N ATOM 102 CA SER A 8 5.202 -8.574 -6.062 1.00 0.00 C ATOM 103 C SER A 8 5.209 -9.902 -6.823 1.00 0.00 C ATOM 104 O SER A 8 5.252 -9.921 -8.055 1.00 0.00 O ATOM 105 CB SER A 8 6.601 -8.275 -5.512 1.00 0.00 C ATOM 106 OG SER A 8 7.568 -8.242 -6.548 1.00 0.00 O ATOM 0 H SER A 8 4.644 -8.541 -4.040 1.00 0.00 H new ATOM 0 HA SER A 8 4.914 -7.784 -6.755 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.592 -7.318 -4.990 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.876 -9.034 -4.780 1.00 0.00 H new ATOM 0 HG SER A 8 8.450 -8.048 -6.167 1.00 0.00 H new ATOM 112 N ASP A 9 5.164 -11.006 -6.074 1.00 0.00 N ATOM 113 CA ASP A 9 5.164 -12.346 -6.660 1.00 0.00 C ATOM 114 C ASP A 9 3.943 -12.563 -7.558 1.00 0.00 C ATOM 115 O ASP A 9 4.064 -13.106 -8.657 1.00 0.00 O ATOM 116 CB ASP A 9 5.193 -13.404 -5.550 1.00 0.00 C ATOM 117 CG ASP A 9 5.233 -14.824 -6.088 1.00 0.00 C ATOM 118 OD1 ASP A 9 6.213 -15.173 -6.781 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.283 -15.589 -5.815 1.00 0.00 O ATOM 0 H ASP A 9 5.127 -10.996 -5.055 1.00 0.00 H new ATOM 0 HA ASP A 9 6.057 -12.443 -7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.065 -13.236 -4.917 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.313 -13.285 -4.918 1.00 0.00 H new ATOM 124 N PHE A 10 2.770 -12.139 -7.080 1.00 0.00 N ATOM 125 CA PHE A 10 1.525 -12.290 -7.833 1.00 0.00 C ATOM 126 C PHE A 10 1.553 -11.463 -9.121 1.00 0.00 C ATOM 127 O PHE A 10 1.114 -11.930 -10.173 1.00 0.00 O ATOM 128 CB PHE A 10 0.324 -11.881 -6.969 1.00 0.00 C ATOM 129 CG PHE A 10 -1.010 -12.204 -7.587 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.292 -13.489 -8.026 1.00 0.00 C ATOM 131 CD2 PHE A 10 -1.982 -11.225 -7.726 1.00 0.00 C ATOM 132 CE1 PHE A 10 -2.516 -13.791 -8.590 1.00 0.00 C ATOM 133 CE2 PHE A 10 -3.208 -11.522 -8.290 1.00 0.00 C ATOM 134 CZ PHE A 10 -3.475 -12.807 -8.722 1.00 0.00 C ATOM 0 H PHE A 10 2.658 -11.687 -6.172 1.00 0.00 H new ATOM 0 HA PHE A 10 1.425 -13.341 -8.106 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.397 -12.381 -6.003 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.375 -10.809 -6.778 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.545 -14.263 -7.926 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.779 -10.219 -7.390 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.723 -14.796 -8.927 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.957 -10.751 -8.393 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.433 -13.041 -9.162 1.00 0.00 H new ATOM 144 N PHE A 11 2.072 -10.236 -9.029 1.00 0.00 N ATOM 145 CA PHE A 11 2.156 -9.344 -10.188 1.00 0.00 C ATOM 146 C PHE A 11 3.105 -9.900 -11.251 1.00 0.00 C ATOM 147 O PHE A 11 2.721 -10.076 -12.407 1.00 0.00 O ATOM 148 CB PHE A 11 2.607 -7.940 -9.762 1.00 0.00 C ATOM 149 CG PHE A 11 1.535 -7.129 -9.076 1.00 0.00 C ATOM 150 CD1 PHE A 11 0.595 -7.735 -8.254 1.00 0.00 C ATOM 151 CD2 PHE A 11 1.470 -5.755 -9.257 1.00 0.00 C ATOM 152 CE1 PHE A 11 -0.384 -6.989 -7.628 1.00 0.00 C ATOM 153 CE2 PHE A 11 0.491 -5.004 -8.632 1.00 0.00 C ATOM 154 CZ PHE A 11 -0.437 -5.623 -7.817 1.00 0.00 C ATOM 0 H PHE A 11 2.440 -9.838 -8.165 1.00 0.00 H new ATOM 0 HA PHE A 11 1.159 -9.277 -10.623 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.462 -8.033 -9.092 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.950 -7.397 -10.643 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.630 -8.804 -8.102 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.193 -5.266 -9.894 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.108 -7.475 -6.991 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.452 -3.935 -8.781 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.203 -5.039 -7.329 1.00 0.00 H new HETATM 164 N NH2 A 12 4.348 -10.175 -10.864 1.00 0.00 N TER 167 NH2 A 12