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= -0.0258 X(o=-0.026,f=-0.026) USER MOD Single : A 1 HIS N :NH3+ -133:sc= -0.126 (180deg=-2.53!) USER MOD Single : A 5 THR OG1 : rot -77:sc= 0.141 USER MOD Single : A 7 THR OG1 : rot 123:sc= 0.629 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.497 -9.199 2.531 1.00 0.00 N ATOM 2 CA HIS A 1 8.529 -8.334 3.262 1.00 0.00 C ATOM 3 C HIS A 1 7.095 -8.815 3.071 1.00 0.00 C ATOM 4 O HIS A 1 6.669 -9.105 1.951 1.00 0.00 O ATOM 5 CB HIS A 1 8.674 -6.893 2.760 1.00 0.00 C ATOM 6 CG HIS A 1 10.031 -6.305 2.999 1.00 0.00 C ATOM 7 ND1 HIS A 1 10.577 -6.155 4.257 1.00 0.00 N ATOM 8 CD2 HIS A 1 10.956 -5.830 2.131 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.777 -5.612 4.151 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.031 -5.407 2.872 1.00 0.00 N ATOM 0 H1 HIS A 1 10.291 -9.439 3.159 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.021 -10.072 2.225 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.856 -8.691 1.698 1.00 0.00 H new ATOM 0 HA HIS A 1 8.751 -8.384 4.328 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.460 -6.867 1.692 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.926 -6.270 3.251 1.00 0.00 H new ATOM 0 HD2 HIS A 1 10.865 -5.791 1.056 1.00 0.00 H new ATOM 0 HE1 HIS A 1 12.438 -5.376 4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.887 -5.000 2.495 1.00 0.00 H new ATOM 21 N ALA A 2 6.355 -8.892 4.178 1.00 0.00 N ATOM 22 CA ALA A 2 4.965 -9.332 4.147 1.00 0.00 C ATOM 23 C ALA A 2 4.083 -8.320 3.424 1.00 0.00 C ATOM 24 O ALA A 2 4.249 -7.109 3.585 1.00 0.00 O ATOM 25 CB ALA A 2 4.452 -9.569 5.555 1.00 0.00 C ATOM 0 H ALA A 2 6.699 -8.654 5.108 1.00 0.00 H new ATOM 0 HA ALA A 2 4.923 -10.271 3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.413 -9.897 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.056 -10.337 6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.518 -8.643 6.127 1.00 0.00 H new ATOM 31 N GLU A 3 3.158 -8.833 2.611 1.00 0.00 N ATOM 32 CA GLU A 3 2.246 -7.994 1.829 1.00 0.00 C ATOM 33 C GLU A 3 3.014 -7.186 0.770 1.00 0.00 C ATOM 34 O GLU A 3 2.461 -6.281 0.142 1.00 0.00 O ATOM 35 CB GLU A 3 1.451 -7.060 2.757 1.00 0.00 C ATOM 36 CG GLU A 3 0.352 -6.272 2.055 1.00 0.00 C ATOM 37 CD GLU A 3 -0.636 -7.162 1.323 1.00 0.00 C ATOM 38 OE1 GLU A 3 -1.316 -7.973 1.989 1.00 0.00 O ATOM 39 OE2 GLU A 3 -0.728 -7.051 0.082 1.00 0.00 O ATOM 0 H GLU A 3 3.020 -9.835 2.476 1.00 0.00 H new ATOM 0 HA GLU A 3 1.543 -8.645 1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.005 -7.653 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.141 -6.360 3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.183 -5.671 2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.805 -5.579 1.345 1.00 0.00 H new ATOM 46 N GLY A 4 4.288 -7.537 0.564 1.00 0.00 N ATOM 47 CA GLY A 4 5.112 -6.865 -0.421 1.00 0.00 C ATOM 48 C GLY A 4 5.649 -7.836 -1.451 1.00 0.00 C ATOM 49 O GLY A 4 5.564 -7.585 -2.655 1.00 0.00 O ATOM 0 H GLY A 4 4.762 -8.284 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.528 -6.091 -0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.943 -6.366 0.078 1.00 0.00 H new ATOM 53 N THR A 5 6.191 -8.959 -0.971 1.00 0.00 N ATOM 54 CA THR A 5 6.733 -9.988 -1.855 1.00 0.00 C ATOM 55 C THR A 5 5.613 -10.744 -2.559 1.00 0.00 C ATOM 56 O THR A 5 5.691 -11.008 -3.760 1.00 0.00 O ATOM 57 CB THR A 5 7.630 -10.988 -1.096 1.00 0.00 C ATOM 58 OG1 THR A 5 6.910 -11.566 0.001 1.00 0.00 O ATOM 59 CG2 THR A 5 8.889 -10.306 -0.580 1.00 0.00 C ATOM 0 H THR A 5 6.265 -9.176 0.023 1.00 0.00 H new ATOM 0 HA THR A 5 7.345 -9.475 -2.596 1.00 0.00 H new ATOM 0 HB THR A 5 7.921 -11.775 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.865 -10.922 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.504 -11.032 -0.049 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.452 -9.898 -1.420 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.613 -9.499 0.098 1.00 0.00 H new ATOM 67 N PHE A 6 4.563 -11.072 -1.805 1.00 0.00 N ATOM 68 CA PHE A 6 3.411 -11.777 -2.356 1.00 0.00 C ATOM 69 C PHE A 6 2.739 -10.933 -3.437 1.00 0.00 C ATOM 70 O PHE A 6 2.342 -11.450 -4.480 1.00 0.00 O ATOM 71 CB PHE A 6 2.403 -12.110 -1.252 1.00 0.00 C ATOM 72 CG PHE A 6 2.832 -13.233 -0.344 1.00 0.00 C ATOM 73 CD1 PHE A 6 4.003 -13.148 0.394 1.00 0.00 C ATOM 74 CD2 PHE A 6 2.059 -14.378 -0.233 1.00 0.00 C ATOM 75 CE1 PHE A 6 4.393 -14.181 1.224 1.00 0.00 C ATOM 76 CE2 PHE A 6 2.444 -15.415 0.595 1.00 0.00 C ATOM 77 CZ PHE A 6 3.613 -15.316 1.325 1.00 0.00 C ATOM 0 H PHE A 6 4.489 -10.859 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 6 3.762 -12.708 -2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.231 -11.217 -0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.451 -12.373 -1.712 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.618 -12.263 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.144 -14.461 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.307 -14.101 1.793 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.832 -16.302 0.672 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.916 -16.125 1.973 1.00 0.00 H new ATOM 87 N THR A 7 2.627 -9.628 -3.178 1.00 0.00 N ATOM 88 CA THR A 7 2.017 -8.699 -4.125 1.00 0.00 C ATOM 89 C THR A 7 2.770 -8.697 -5.454 1.00 0.00 C ATOM 90 O THR A 7 2.164 -8.800 -6.519 1.00 0.00 O ATOM 91 CB THR A 7 1.989 -7.264 -3.557 1.00 0.00 C ATOM 92 OG1 THR A 7 1.253 -7.239 -2.328 1.00 0.00 O ATOM 93 CG2 THR A 7 1.358 -6.293 -4.547 1.00 0.00 C ATOM 0 H THR A 7 2.953 -9.192 -2.316 1.00 0.00 H new ATOM 0 HA THR A 7 0.994 -9.037 -4.293 1.00 0.00 H new ATOM 0 HB THR A 7 3.018 -6.953 -3.376 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.823 -6.889 -1.612 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.352 -5.290 -4.120 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.935 -6.290 -5.472 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.335 -6.603 -4.759 1.00 0.00 H new ATOM 101 N SER A 8 4.096 -8.583 -5.380 1.00 0.00 N ATOM 102 CA SER A 8 4.942 -8.570 -6.574 1.00 0.00 C ATOM 103 C SER A 8 4.857 -9.899 -7.330 1.00 0.00 C ATOM 104 O SER A 8 4.810 -9.918 -8.560 1.00 0.00 O ATOM 105 CB SER A 8 6.396 -8.278 -6.191 1.00 0.00 C ATOM 106 OG SER A 8 7.229 -8.230 -7.337 1.00 0.00 O ATOM 0 H SER A 8 4.609 -8.498 -4.503 1.00 0.00 H new ATOM 0 HA SER A 8 4.579 -7.781 -7.232 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.451 -7.328 -5.659 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.756 -9.048 -5.508 1.00 0.00 H new ATOM 0 HG SER A 8 8.151 -8.041 -7.064 1.00 0.00 H new ATOM 112 N ASP A 9 4.847 -11.006 -6.585 1.00 0.00 N ATOM 113 CA ASP A 9 4.777 -12.342 -7.178 1.00 0.00 C ATOM 114 C ASP A 9 3.438 -12.574 -7.885 1.00 0.00 C ATOM 115 O ASP A 9 3.405 -13.039 -9.025 1.00 0.00 O ATOM 116 CB ASP A 9 4.995 -13.406 -6.093 1.00 0.00 C ATOM 117 CG ASP A 9 5.024 -14.823 -6.641 1.00 0.00 C ATOM 118 OD1 ASP A 9 3.972 -15.304 -7.116 1.00 0.00 O ATOM 119 OD2 ASP A 9 6.101 -15.453 -6.597 1.00 0.00 O ATOM 0 H ASP A 9 4.887 -11.003 -5.566 1.00 0.00 H new ATOM 0 HA ASP A 9 5.565 -12.421 -7.927 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.934 -13.203 -5.578 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.201 -13.327 -5.351 1.00 0.00 H new ATOM 124 N PHE A 10 2.340 -12.258 -7.196 1.00 0.00 N ATOM 125 CA PHE A 10 0.997 -12.444 -7.750 1.00 0.00 C ATOM 126 C PHE A 10 0.718 -11.481 -8.904 1.00 0.00 C ATOM 127 O PHE A 10 0.227 -11.894 -9.957 1.00 0.00 O ATOM 128 CB PHE A 10 -0.064 -12.272 -6.656 1.00 0.00 C ATOM 129 CG PHE A 10 -0.143 -13.421 -5.681 1.00 0.00 C ATOM 130 CD1 PHE A 10 1.006 -13.999 -5.158 1.00 0.00 C ATOM 131 CD2 PHE A 10 -1.374 -13.922 -5.289 1.00 0.00 C ATOM 132 CE1 PHE A 10 0.926 -15.050 -4.265 1.00 0.00 C ATOM 133 CE2 PHE A 10 -1.459 -14.973 -4.396 1.00 0.00 C ATOM 134 CZ PHE A 10 -0.308 -15.538 -3.883 1.00 0.00 C ATOM 0 H PHE A 10 2.354 -11.872 -6.252 1.00 0.00 H new ATOM 0 HA PHE A 10 0.947 -13.459 -8.143 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.146 -11.356 -6.104 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.038 -12.144 -7.128 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.974 -13.622 -5.453 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.278 -13.486 -5.686 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.828 -15.490 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.426 -15.353 -4.099 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.373 -16.359 -3.185 1.00 0.00 H new ATOM 144 N PHE A 11 1.029 -10.201 -8.702 1.00 0.00 N ATOM 145 CA PHE A 11 0.806 -9.182 -9.729 1.00 0.00 C ATOM 146 C PHE A 11 1.760 -9.369 -10.908 1.00 0.00 C ATOM 147 O PHE A 11 1.327 -9.595 -12.038 1.00 0.00 O ATOM 148 CB PHE A 11 0.963 -7.772 -9.143 1.00 0.00 C ATOM 149 CG PHE A 11 -0.169 -7.344 -8.242 1.00 0.00 C ATOM 150 CD1 PHE A 11 -0.655 -8.185 -7.250 1.00 0.00 C ATOM 151 CD2 PHE A 11 -0.746 -6.092 -8.391 1.00 0.00 C ATOM 152 CE1 PHE A 11 -1.691 -7.785 -6.429 1.00 0.00 C ATOM 153 CE2 PHE A 11 -1.782 -5.688 -7.572 1.00 0.00 C ATOM 154 CZ PHE A 11 -2.255 -6.535 -6.590 1.00 0.00 C ATOM 0 H PHE A 11 1.436 -9.844 -7.837 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.215 -9.298 -10.091 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.896 -7.727 -8.581 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.049 -7.058 -9.962 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.218 -9.164 -7.119 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.381 -5.424 -9.157 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.060 -8.449 -5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.222 -4.710 -7.700 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.065 -6.220 -5.949 1.00 0.00 H new HETATM 164 N NH2 A 12 3.061 -9.276 -10.648 1.00 0.00 N TER 167 NH2 A 12