USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 NoAdj-H: A 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=-0.02) USER MOD Single : A 1 HIS N :NH3+ 135:sc= 0.0108 (180deg=0) 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 5.125 18.207 7.522 1.00 0.00 N ATOM 2 CA HIS A 1 3.847 17.449 7.445 1.00 0.00 C ATOM 3 C HIS A 1 3.169 17.632 6.088 1.00 0.00 C ATOM 4 O HIS A 1 3.229 18.712 5.497 1.00 0.00 O ATOM 5 CB HIS A 1 2.917 17.925 8.568 1.00 0.00 C ATOM 6 CG HIS A 1 1.587 17.232 8.576 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.449 15.867 8.728 1.00 0.00 N ATOM 8 CD2 HIS A 1 0.331 17.719 8.434 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.168 15.546 8.676 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.530 16.651 8.500 1.00 0.00 N ATOM 0 H1 HIS A 1 5.178 18.707 8.432 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.925 17.547 7.442 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.167 18.897 6.745 1.00 0.00 H new ATOM 0 HA HIS A 1 4.063 16.387 7.563 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.408 17.764 9.528 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.758 18.999 8.467 1.00 0.00 H new ATOM 0 HD2 HIS A 1 0.058 18.754 8.295 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.238 14.549 8.763 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.546 16.704 8.425 1.00 0.00 H new HETATM 21 C KCY A 2 0.511 17.378 4.420 1.00 0.00 C HETATM 22 N KCY A 2 2.520 16.563 5.611 1.00 0.00 N HETATM 23 O KCY A 2 -0.570 16.857 4.140 1.00 0.00 O HETATM 24 CA KCY A 2 1.806 16.564 4.329 1.00 0.00 C HETATM 25 CB KCY A 2 2.702 17.104 3.201 1.00 0.00 C HETATM 26 SD KCY A 2 0.514 17.612 1.533 1.00 0.00 S HETATM 27 CG KCY A 2 2.154 16.863 1.797 1.00 0.00 C ATOM 34 N GLU A 3 0.625 18.650 4.810 1.00 0.00 N ATOM 35 CA GLU A 3 -0.541 19.525 4.928 1.00 0.00 C ATOM 36 C GLU A 3 -1.127 19.814 3.546 1.00 0.00 C ATOM 37 O GLU A 3 -0.589 20.626 2.789 1.00 0.00 O ATOM 38 CB GLU A 3 -0.156 20.834 5.628 1.00 0.00 C ATOM 39 CG GLU A 3 -1.330 21.771 5.868 1.00 0.00 C ATOM 40 CD GLU A 3 -0.912 23.083 6.505 1.00 0.00 C ATOM 41 OE1 GLU A 3 -0.151 23.841 5.864 1.00 0.00 O ATOM 42 OE2 GLU A 3 -1.342 23.353 7.646 1.00 0.00 O ATOM 0 H GLU A 3 1.511 19.095 5.049 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.297 19.020 5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.311 20.600 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.592 21.351 5.026 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.827 21.975 4.919 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.059 21.276 6.510 1.00 0.00 H new ATOM 49 N GLY A 4 -2.221 19.126 3.221 1.00 0.00 N ATOM 50 CA GLY A 4 -2.860 19.298 1.924 1.00 0.00 C ATOM 51 C GLY A 4 -3.106 17.970 1.221 1.00 0.00 C ATOM 52 O GLY A 4 -3.973 17.873 0.352 1.00 0.00 O ATOM 0 H GLY A 4 -2.677 18.451 3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.809 19.819 2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.234 19.930 1.294 1.00 0.00 H new HETATM 56 N HCS A 5 -2.347 16.944 1.618 1.00 0.00 N HETATM 57 CA HCS A 5 -2.475 15.605 1.054 1.00 0.00 C HETATM 58 CB HCS A 5 -1.090 15.016 0.736 1.00 0.00 C HETATM 59 CG HCS A 5 -0.443 15.555 -0.536 1.00 0.00 C HETATM 60 SD HCS A 5 0.105 17.297 -0.431 1.00 0.00 S HETATM 61 C HCS A 5 -3.216 14.707 2.042 1.00 0.00 C HETATM 62 O HCS A 5 -2.807 13.573 2.303 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.416 14.932 -0.783 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -1.153 15.460 -1.358 1.00 0.00 H new HETATM 0 HCA HCS A 5 -3.040 15.665 0.124 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.425 15.213 1.577 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -1.182 13.933 0.649 1.00 0.00 H new HETATM 0 H HCS A 5 -1.423 17.356 1.749 1.00 0.00 H new ATOM 69 N PHE A 6 -4.303 15.243 2.600 1.00 0.00 N ATOM 70 CA PHE A 6 -5.115 14.531 3.583 1.00 0.00 C ATOM 71 C PHE A 6 -5.446 13.107 3.132 1.00 0.00 C ATOM 72 O PHE A 6 -5.378 12.172 3.932 1.00 0.00 O ATOM 73 CB PHE A 6 -6.408 15.300 3.874 1.00 0.00 C ATOM 74 CG PHE A 6 -6.207 16.603 4.608 1.00 0.00 C ATOM 75 CD1 PHE A 6 -5.663 17.709 3.970 1.00 0.00 C ATOM 76 CD2 PHE A 6 -6.563 16.716 5.944 1.00 0.00 C ATOM 77 CE1 PHE A 6 -5.481 18.899 4.649 1.00 0.00 C ATOM 78 CE2 PHE A 6 -6.382 17.904 6.626 1.00 0.00 C ATOM 79 CZ PHE A 6 -5.840 18.996 5.978 1.00 0.00 C ATOM 0 H PHE A 6 -4.643 16.180 2.383 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.523 14.462 4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.916 15.503 2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.070 14.664 4.462 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.378 17.639 2.931 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.987 15.865 6.457 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.058 19.752 4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.664 17.978 7.666 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.697 19.925 6.510 1.00 0.00 H new ATOM 89 N THR A 7 -5.799 12.945 1.854 1.00 0.00 N ATOM 90 CA THR A 7 -6.133 11.626 1.317 1.00 0.00 C ATOM 91 C THR A 7 -4.973 10.644 1.500 1.00 0.00 C ATOM 92 O THR A 7 -5.167 9.536 2.004 1.00 0.00 O ATOM 93 CB THR A 7 -6.530 11.694 -0.178 1.00 0.00 C ATOM 94 OG1 THR A 7 -6.832 10.380 -0.667 1.00 0.00 O ATOM 95 CG2 THR A 7 -5.421 12.309 -1.024 1.00 0.00 C ATOM 0 H THR A 7 -5.860 13.706 1.177 1.00 0.00 H new ATOM 0 HA THR A 7 -6.994 11.267 1.882 1.00 0.00 H new ATOM 0 HB THR A 7 -7.412 12.329 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.084 10.433 -1.613 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.734 12.341 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.217 13.321 -0.676 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.518 11.705 -0.935 1.00 0.00 H new ATOM 103 N SER A 8 -3.765 11.062 1.115 1.00 0.00 N ATOM 104 CA SER A 8 -2.579 10.219 1.260 1.00 0.00 C ATOM 105 C SER A 8 -2.264 9.998 2.738 1.00 0.00 C ATOM 106 O SER A 8 -1.918 8.890 3.152 1.00 0.00 O ATOM 107 CB SER A 8 -1.376 10.853 0.554 1.00 0.00 C ATOM 108 OG SER A 8 -0.230 10.023 0.650 1.00 0.00 O ATOM 0 H SER A 8 -3.584 11.977 0.702 1.00 0.00 H new ATOM 0 HA SER A 8 -2.785 9.255 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.616 11.026 -0.495 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.162 11.826 0.997 1.00 0.00 H new ATOM 0 HG SER A 8 0.523 10.450 0.190 1.00 0.00 H new ATOM 114 N ASP A 9 -2.400 11.066 3.525 1.00 0.00 N ATOM 115 CA ASP A 9 -2.149 11.017 4.962 1.00 0.00 C ATOM 116 C ASP A 9 -3.118 10.063 5.670 1.00 0.00 C ATOM 117 O ASP A 9 -2.795 9.531 6.735 1.00 0.00 O ATOM 118 CB ASP A 9 -2.264 12.421 5.566 1.00 0.00 C ATOM 119 CG ASP A 9 -1.955 12.447 7.053 1.00 0.00 C ATOM 120 OD1 ASP A 9 -0.810 12.118 7.429 1.00 0.00 O ATOM 121 OD2 ASP A 9 -2.860 12.794 7.840 1.00 0.00 O ATOM 0 H ASP A 9 -2.686 11.984 3.184 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.137 10.640 5.110 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.582 13.093 5.046 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.272 12.801 5.402 1.00 0.00 H new ATOM 126 N PHE A 10 -4.302 9.849 5.075 1.00 0.00 N ATOM 127 CA PHE A 10 -5.313 8.965 5.662 1.00 0.00 C ATOM 128 C PHE A 10 -4.702 7.616 6.048 1.00 0.00 C ATOM 129 O PHE A 10 -5.111 7.002 7.035 1.00 0.00 O ATOM 130 CB PHE A 10 -6.472 8.758 4.680 1.00 0.00 C ATOM 131 CG PHE A 10 -7.581 7.891 5.215 1.00 0.00 C ATOM 132 CD1 PHE A 10 -8.188 8.183 6.428 1.00 0.00 C ATOM 133 CD2 PHE A 10 -8.018 6.786 4.502 1.00 0.00 C ATOM 134 CE1 PHE A 10 -9.207 7.388 6.918 1.00 0.00 C ATOM 135 CE2 PHE A 10 -9.036 5.988 4.988 1.00 0.00 C ATOM 136 CZ PHE A 10 -9.631 6.289 6.197 1.00 0.00 C ATOM 0 H PHE A 10 -4.579 10.276 4.191 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.695 9.439 6.566 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.883 9.730 4.409 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.084 8.310 3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.861 9.041 6.996 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.557 6.546 3.555 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.671 7.626 7.864 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.366 5.129 4.422 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.427 5.666 6.578 1.00 0.00 H new HETATM 146 C PH8 A 11 -1.571 6.002 5.077 1.00 0.00 C HETATM 147 N PH8 A 11 -3.708 7.176 5.279 1.00 0.00 N HETATM 148 O PH8 A 11 -1.073 5.112 4.385 1.00 0.00 O HETATM 149 CA PH8 A 11 -3.024 5.918 5.550 1.00 0.00 C HETATM 150 CB PH8 A 11 -3.760 4.754 4.873 1.00 0.00 C HETATM 151 CG PH8 A 11 -5.221 1.847 5.608 1.00 0.00 C HETATM 152 CI PH8 A 11 -3.235 3.381 5.265 1.00 0.00 C HETATM 153 CJ PH8 A 11 -4.103 2.269 4.694 1.00 0.00 C HETATM 154 CZ PH8 A 11 -7.286 1.067 7.300 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -5.030 0.835 6.536 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -6.461 2.463 5.540 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -6.055 0.445 7.378 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -7.489 2.077 6.379 1.00 0.00 C HETATM 172 N NH2 A 12 -0.890 7.083 5.455 1.00 0.00 N TER 175 NH2 A 12