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= -1.93! K(o=-1.9!,f=-1.1) USER MOD Single : A 1 HIS N :NH3+ 154:sc= 0.419 (180deg=-0.29) USER MOD Single : A 5 THR OG1 : rot 98:sc= 1.21 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 9.656 -6.811 3.473 1.00 0.00 N ATOM 2 CA HIS A 1 8.186 -6.679 3.691 1.00 0.00 C ATOM 3 C HIS A 1 7.434 -7.938 3.280 1.00 0.00 C ATOM 4 O HIS A 1 7.644 -8.479 2.194 1.00 0.00 O ATOM 5 CB HIS A 1 7.644 -5.472 2.915 1.00 0.00 C ATOM 6 CG HIS A 1 8.443 -5.099 1.698 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.659 -4.449 1.765 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.205 -5.309 0.381 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.131 -4.275 0.544 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.268 -4.787 -0.313 1.00 0.00 N ATOM 0 H1 HIS A 1 10.072 -5.868 3.333 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.091 -7.262 4.303 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.831 -7.395 2.631 1.00 0.00 H new ATOM 0 HA HIS A 1 8.026 -6.530 4.759 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.619 -5.684 2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.606 -4.613 3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.340 -5.796 -0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 1 11.065 -3.795 0.290 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.374 -4.794 -1.327 1.00 0.00 H new ATOM 21 N ALA A 2 6.546 -8.385 4.162 1.00 0.00 N ATOM 22 CA ALA A 2 5.739 -9.580 3.913 1.00 0.00 C ATOM 23 C ALA A 2 4.598 -9.290 2.939 1.00 0.00 C ATOM 24 O ALA A 2 4.408 -10.016 1.962 1.00 0.00 O ATOM 25 CB ALA A 2 5.191 -10.134 5.222 1.00 0.00 C ATOM 0 H ALA A 2 6.365 -7.937 5.060 1.00 0.00 H new ATOM 0 HA ALA A 2 6.386 -10.329 3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.593 -11.023 5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.019 -10.396 5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.568 -9.380 5.704 1.00 0.00 H new ATOM 31 N GLU A 3 3.844 -8.223 3.213 1.00 0.00 N ATOM 32 CA GLU A 3 2.720 -7.831 2.363 1.00 0.00 C ATOM 33 C GLU A 3 3.206 -7.425 0.974 1.00 0.00 C ATOM 34 O GLU A 3 2.634 -7.838 -0.037 1.00 0.00 O ATOM 35 CB GLU A 3 1.930 -6.678 2.998 1.00 0.00 C ATOM 36 CG GLU A 3 1.013 -7.090 4.147 1.00 0.00 C ATOM 37 CD GLU A 3 1.750 -7.694 5.332 1.00 0.00 C ATOM 38 OE1 GLU A 3 2.165 -8.869 5.245 1.00 0.00 O ATOM 39 OE2 GLU A 3 1.915 -6.987 6.349 1.00 0.00 O ATOM 0 H GLU A 3 3.993 -7.615 4.018 1.00 0.00 H new ATOM 0 HA GLU A 3 2.061 -8.694 2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.634 -5.931 3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.329 -6.199 2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.454 -6.217 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.284 -7.812 3.778 1.00 0.00 H new ATOM 46 N GLY A 4 4.269 -6.619 0.937 1.00 0.00 N ATOM 47 CA GLY A 4 4.827 -6.170 -0.327 1.00 0.00 C ATOM 48 C GLY A 4 5.284 -7.323 -1.205 1.00 0.00 C ATOM 49 O GLY A 4 5.021 -7.329 -2.410 1.00 0.00 O ATOM 0 H GLY A 4 4.753 -6.270 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.080 -5.584 -0.862 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.671 -5.509 -0.133 1.00 0.00 H new ATOM 53 N THR A 5 5.962 -8.306 -0.602 1.00 0.00 N ATOM 54 CA THR A 5 6.442 -9.471 -1.347 1.00 0.00 C ATOM 55 C THR A 5 5.293 -10.157 -2.086 1.00 0.00 C ATOM 56 O THR A 5 5.408 -10.449 -3.276 1.00 0.00 O ATOM 57 CB THR A 5 7.140 -10.495 -0.422 1.00 0.00 C ATOM 58 OG1 THR A 5 8.332 -9.925 0.134 1.00 0.00 O ATOM 59 CG2 THR A 5 7.493 -11.770 -1.177 1.00 0.00 C ATOM 0 H THR A 5 6.189 -8.317 0.392 1.00 0.00 H new ATOM 0 HA THR A 5 7.171 -9.106 -2.071 1.00 0.00 H new ATOM 0 HB THR A 5 6.446 -10.748 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.146 -9.593 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.982 -12.470 -0.500 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.583 -12.223 -1.572 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.166 -11.531 -2.000 1.00 0.00 H new ATOM 67 N PHE A 6 4.184 -10.398 -1.378 1.00 0.00 N ATOM 68 CA PHE A 6 3.010 -11.041 -1.974 1.00 0.00 C ATOM 69 C PHE A 6 2.548 -10.292 -3.227 1.00 0.00 C ATOM 70 O PHE A 6 2.201 -10.912 -4.236 1.00 0.00 O ATOM 71 CB PHE A 6 1.867 -11.121 -0.955 1.00 0.00 C ATOM 72 CG PHE A 6 0.633 -11.806 -1.478 1.00 0.00 C ATOM 73 CD1 PHE A 6 0.729 -12.984 -2.204 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.624 -11.270 -1.244 1.00 0.00 C ATOM 75 CE1 PHE A 6 -0.402 -13.613 -2.685 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.759 -11.895 -1.723 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.648 -13.068 -2.445 1.00 0.00 C ATOM 0 H PHE A 6 4.076 -10.157 -0.393 1.00 0.00 H new ATOM 0 HA PHE A 6 3.294 -12.052 -2.266 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.218 -11.652 -0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.604 -10.112 -0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.701 -13.415 -2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.717 -10.353 -0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.312 -14.530 -3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.732 -11.467 -1.533 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.534 -13.558 -2.821 1.00 0.00 H new ATOM 87 N THR A 7 2.557 -8.957 -3.159 1.00 0.00 N ATOM 88 CA THR A 7 2.152 -8.127 -4.292 1.00 0.00 C ATOM 89 C THR A 7 2.972 -8.478 -5.531 1.00 0.00 C ATOM 90 O THR A 7 2.427 -8.623 -6.627 1.00 0.00 O ATOM 91 CB THR A 7 2.311 -6.623 -3.982 1.00 0.00 C ATOM 92 OG1 THR A 7 1.570 -6.283 -2.803 1.00 0.00 O ATOM 93 CG2 THR A 7 1.829 -5.769 -5.148 1.00 0.00 C ATOM 0 H THR A 7 2.840 -8.431 -2.332 1.00 0.00 H new ATOM 0 HA THR A 7 1.098 -8.330 -4.481 1.00 0.00 H new ATOM 0 HB THR A 7 3.370 -6.423 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.678 -5.328 -2.613 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.953 -4.714 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.413 -6.005 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.776 -5.976 -5.340 1.00 0.00 H new ATOM 101 N SER A 8 4.283 -8.628 -5.338 1.00 0.00 N ATOM 102 CA SER A 8 5.193 -8.980 -6.426 1.00 0.00 C ATOM 103 C SER A 8 4.867 -10.365 -6.998 1.00 0.00 C ATOM 104 O SER A 8 5.009 -10.590 -8.201 1.00 0.00 O ATOM 105 CB SER A 8 6.645 -8.943 -5.937 1.00 0.00 C ATOM 106 OG SER A 8 7.547 -9.290 -6.974 1.00 0.00 O ATOM 0 H SER A 8 4.739 -8.510 -4.433 1.00 0.00 H new ATOM 0 HA SER A 8 5.064 -8.245 -7.221 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.881 -7.946 -5.566 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.767 -9.631 -5.101 1.00 0.00 H new ATOM 0 HG SER A 8 8.465 -9.256 -6.634 1.00 0.00 H new ATOM 112 N ASP A 9 4.438 -11.291 -6.130 1.00 0.00 N ATOM 113 CA ASP A 9 4.102 -12.653 -6.557 1.00 0.00 C ATOM 114 C ASP A 9 3.012 -12.663 -7.631 1.00 0.00 C ATOM 115 O ASP A 9 3.216 -13.218 -8.712 1.00 0.00 O ATOM 116 CB ASP A 9 3.658 -13.509 -5.364 1.00 0.00 C ATOM 117 CG ASP A 9 4.816 -13.939 -4.480 1.00 0.00 C ATOM 118 OD1 ASP A 9 5.487 -13.061 -3.903 1.00 0.00 O ATOM 119 OD2 ASP A 9 5.050 -15.160 -4.365 1.00 0.00 O ATOM 0 H ASP A 9 4.316 -11.121 -5.132 1.00 0.00 H new ATOM 0 HA ASP A 9 5.008 -13.080 -6.987 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.941 -12.946 -4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.140 -14.395 -5.732 1.00 0.00 H new ATOM 124 N PHE A 10 1.854 -12.059 -7.337 1.00 0.00 N ATOM 125 CA PHE A 10 0.756 -12.030 -8.311 1.00 0.00 C ATOM 126 C PHE A 10 0.965 -10.947 -9.379 1.00 0.00 C ATOM 127 O PHE A 10 0.003 -10.389 -9.911 1.00 0.00 O ATOM 128 CB PHE A 10 -0.609 -11.878 -7.610 1.00 0.00 C ATOM 129 CG PHE A 10 -0.750 -10.673 -6.715 1.00 0.00 C ATOM 130 CD1 PHE A 10 -0.883 -9.400 -7.247 1.00 0.00 C ATOM 131 CD2 PHE A 10 -0.766 -10.822 -5.337 1.00 0.00 C ATOM 132 CE1 PHE A 10 -1.028 -8.301 -6.423 1.00 0.00 C ATOM 133 CE2 PHE A 10 -0.908 -9.726 -4.509 1.00 0.00 C ATOM 134 CZ PHE A 10 -1.041 -8.464 -5.053 1.00 0.00 C ATOM 0 H PHE A 10 1.655 -11.593 -6.452 1.00 0.00 H new ATOM 0 HA PHE A 10 0.757 -12.990 -8.828 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.386 -11.835 -8.373 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.794 -12.773 -7.016 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.873 -9.266 -8.319 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.666 -11.807 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.131 -7.315 -6.851 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.915 -9.856 -3.437 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.155 -7.606 -4.407 1.00 0.00 H new ATOM 144 N PHE A 11 2.234 -10.686 -9.713 1.00 0.00 N ATOM 145 CA PHE A 11 2.591 -9.700 -10.737 1.00 0.00 C ATOM 146 C PHE A 11 3.637 -10.268 -11.696 1.00 0.00 C ATOM 147 O PHE A 11 3.397 -10.373 -12.899 1.00 0.00 O ATOM 148 CB PHE A 11 3.121 -8.408 -10.098 1.00 0.00 C ATOM 149 CG PHE A 11 2.086 -7.325 -9.950 1.00 0.00 C ATOM 150 CD1 PHE A 11 0.876 -7.577 -9.327 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.328 -6.052 -10.441 1.00 0.00 C ATOM 152 CE1 PHE A 11 -0.074 -6.582 -9.196 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.382 -5.053 -10.314 1.00 0.00 C ATOM 154 CZ PHE A 11 0.179 -5.319 -9.691 1.00 0.00 C ATOM 0 H PHE A 11 3.036 -11.149 -9.285 1.00 0.00 H new ATOM 0 HA PHE A 11 1.686 -9.466 -11.298 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.529 -8.643 -9.115 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.945 -8.028 -10.702 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.672 -8.564 -8.938 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.267 -5.838 -10.929 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.013 -6.793 -8.707 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.583 -4.065 -10.702 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.563 -4.540 -9.591 1.00 0.00 H new HETATM 164 N NH2 A 12 4.800 -10.639 -11.165 1.00 0.00 N TER 167 NH2 A 12