USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 hydrogens (0 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 108:sc= 1.03 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.302 -15.980 -3.217 1.00 0.00 N ATOM 54 CA GLY A 6 1.419 -14.775 -3.348 1.00 0.00 C ATOM 55 C GLY A 6 1.517 -13.968 -2.042 1.00 0.00 C ATOM 56 O GLY A 6 1.439 -12.756 -2.030 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.730 -14.166 -4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.388 -15.077 -3.533 1.00 0.00 H new ATOM 60 N ALA A 7 1.690 -14.662 -0.949 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -14.013 0.393 1.00 0.00 C ATOM 62 C ALA A 7 3.051 -13.124 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.088 -12.146 1.190 1.00 0.00 O ATOM 64 CB ALA A 7 1.975 -15.132 1.430 1.00 0.00 C ATOM 0 H ALA A 7 1.760 -15.679 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 7 0.915 -13.405 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.060 -14.696 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.110 -15.795 1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.877 -15.701 1.204 1.00 0.00 H new ATOM 70 N LEU A 8 4.080 -13.471 -0.260 1.00 0.00 N ATOM 71 CA LEU A 8 5.346 -12.680 -0.235 1.00 0.00 C ATOM 72 C LEU A 8 5.188 -11.400 -1.060 1.00 0.00 C ATOM 73 O LEU A 8 5.495 -10.321 -0.590 1.00 0.00 O ATOM 74 CB LEU A 8 6.481 -13.549 -0.809 1.00 0.00 C ATOM 75 CG LEU A 8 7.784 -12.739 -0.995 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.162 -12.005 0.306 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.914 -13.704 -1.387 1.00 0.00 C ATOM 0 H LEU A 8 4.096 -14.281 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 8 5.583 -12.395 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.668 -14.390 -0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.171 -13.965 -1.768 1.00 0.00 H new ATOM 0 HG LEU A 8 7.633 -11.995 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.082 -11.441 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.360 -11.321 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.312 -12.732 1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.840 -13.145 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.049 -14.445 -0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.656 -14.207 -2.319 1.00 0.00 H new ATOM 89 N PHE A 9 4.670 -11.493 -2.263 1.00 0.00 N ATOM 90 CA PHE A 9 4.477 -10.225 -3.034 1.00 0.00 C ATOM 91 C PHE A 9 3.451 -9.384 -2.256 1.00 0.00 C ATOM 92 O PHE A 9 3.652 -8.204 -2.064 1.00 0.00 O ATOM 93 CB PHE A 9 3.967 -10.482 -4.472 1.00 0.00 C ATOM 94 CG PHE A 9 4.272 -9.295 -5.376 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.605 -8.985 -5.676 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.236 -8.519 -5.921 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.903 -7.904 -6.515 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.535 -7.440 -6.761 1.00 0.00 C ATOM 99 CZ PHE A 9 4.869 -7.132 -7.058 1.00 0.00 C ATOM 0 H PHE A 9 4.383 -12.354 -2.728 1.00 0.00 H new ATOM 0 HA PHE A 9 5.433 -9.711 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.436 -11.380 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.892 -10.664 -4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.404 -9.581 -5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.207 -8.755 -5.692 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.931 -7.666 -6.743 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.737 -6.845 -7.180 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.100 -6.299 -7.706 1.00 0.00 H new ATOM 109 N LEU A 10 2.357 -9.950 -1.817 1.00 0.00 N ATOM 110 CA LEU A 10 1.347 -9.130 -1.082 1.00 0.00 C ATOM 111 C LEU A 10 1.998 -8.457 0.133 1.00 0.00 C ATOM 112 O LEU A 10 1.766 -7.298 0.413 1.00 0.00 O ATOM 113 CB LEU A 10 0.195 -10.050 -0.633 1.00 0.00 C ATOM 114 CG LEU A 10 -0.805 -9.307 0.281 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.297 -8.009 -0.388 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.000 -10.230 0.555 1.00 0.00 C ATOM 0 H LEU A 10 2.120 -10.935 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 10 0.957 -8.349 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.328 -10.433 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.602 -10.911 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.308 -9.043 1.214 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.000 -7.503 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.447 -7.355 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.793 -8.250 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.715 -9.718 1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.482 -10.490 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.653 -11.138 1.048 1.00 0.00 H new ATOM 128 N GLY A 11 2.797 -9.181 0.865 1.00 0.00 N ATOM 129 CA GLY A 11 3.447 -8.597 2.073 1.00 0.00 C ATOM 130 C GLY A 11 4.187 -7.302 1.725 1.00 0.00 C ATOM 131 O GLY A 11 4.084 -6.324 2.439 1.00 0.00 O ATOM 0 H GLY A 11 3.029 -10.157 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.694 -8.396 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.146 -9.317 2.498 1.00 0.00 H new ATOM 135 N PHE A 12 4.950 -7.266 0.659 1.00 0.00 N ATOM 136 CA PHE A 12 5.706 -6.019 0.302 1.00 0.00 C ATOM 137 C PHE A 12 4.886 -5.077 -0.586 1.00 0.00 C ATOM 138 O PHE A 12 4.988 -3.870 -0.470 1.00 0.00 O ATOM 139 CB PHE A 12 6.991 -6.383 -0.453 1.00 0.00 C ATOM 140 CG PHE A 12 7.822 -5.135 -0.680 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.638 -4.367 -1.839 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.778 -4.745 0.269 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.405 -3.215 -2.047 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.544 -3.592 0.060 1.00 0.00 C ATOM 145 CZ PHE A 12 9.358 -2.828 -1.098 1.00 0.00 C ATOM 0 H PHE A 12 5.083 -8.048 0.018 1.00 0.00 H new ATOM 0 HA PHE A 12 5.932 -5.510 1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.564 -7.114 0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.744 -6.846 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.903 -4.665 -2.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.923 -5.335 1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.261 -2.625 -2.940 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.279 -3.292 0.792 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.950 -1.939 -1.259 1.00 0.00 H new ATOM 155 N LEU A 13 4.074 -5.595 -1.471 1.00 0.00 N ATOM 156 CA LEU A 13 3.263 -4.697 -2.349 1.00 0.00 C ATOM 157 C LEU A 13 2.256 -3.925 -1.477 1.00 0.00 C ATOM 158 O LEU A 13 1.716 -2.913 -1.874 1.00 0.00 O ATOM 159 CB LEU A 13 2.535 -5.552 -3.425 1.00 0.00 C ATOM 160 CG LEU A 13 2.420 -4.813 -4.786 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.687 -3.472 -4.610 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.822 -4.577 -5.419 1.00 0.00 C ATOM 0 H LEU A 13 3.937 -6.594 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 13 3.904 -3.979 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.074 -6.489 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.538 -5.809 -3.068 1.00 0.00 H new ATOM 0 HG LEU A 13 1.844 -5.446 -5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.615 -2.967 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.685 -3.653 -4.220 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.240 -2.844 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.709 -4.058 -6.371 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.428 -3.971 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.312 -5.536 -5.585 1.00 0.00 H new ATOM 174 N GLY A 14 2.004 -4.397 -0.286 1.00 0.00 N ATOM 175 CA GLY A 14 1.039 -3.699 0.613 1.00 0.00 C ATOM 176 C GLY A 14 1.663 -2.405 1.134 1.00 0.00 C ATOM 177 O GLY A 14 1.010 -1.386 1.238 1.00 0.00 O ATOM 0 H GLY A 14 2.426 -5.239 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.118 -3.478 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.771 -4.347 1.448 1.00 0.00 H new ATOM 181 N ALA A 15 2.922 -2.443 1.471 1.00 0.00 N ATOM 182 CA ALA A 15 3.632 -1.246 2.005 1.00 0.00 C ATOM 183 C ALA A 15 3.510 -0.090 1.009 1.00 0.00 C ATOM 184 O ALA A 15 3.507 1.067 1.376 1.00 0.00 O ATOM 185 CB ALA A 15 5.104 -1.633 2.159 1.00 0.00 C ATOM 0 H ALA A 15 3.504 -3.277 1.396 1.00 0.00 H new ATOM 0 HA ALA A 15 3.206 -0.931 2.957 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.665 -0.783 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.189 -2.472 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.508 -1.920 1.188 1.00 0.00 H new ATOM 191 N ALA A 16 3.447 -0.405 -0.257 1.00 0.00 N ATOM 192 CA ALA A 16 3.370 0.639 -1.316 1.00 0.00 C ATOM 193 C ALA A 16 2.098 1.476 -1.176 1.00 0.00 C ATOM 194 O ALA A 16 2.147 2.690 -1.184 1.00 0.00 O ATOM 195 CB ALA A 16 3.406 -0.074 -2.670 1.00 0.00 C ATOM 0 H ALA A 16 3.446 -1.363 -0.607 1.00 0.00 H new ATOM 0 HA ALA A 16 4.210 1.327 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.351 0.663 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.334 -0.639 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.558 -0.755 -2.745 1.00 0.00 H new ATOM 201 N GLY A 17 0.957 0.853 -1.066 1.00 0.00 N ATOM 202 CA GLY A 17 -0.306 1.635 -0.947 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.408 0.371 1.00 0.00 C ATOM 204 O GLY A 17 -0.842 3.518 0.454 1.00 0.00 O ATOM 0 H GLY A 17 0.845 -0.161 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.386 2.331 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.161 0.962 -1.010 1.00 0.00 H new ATOM 208 N SER A 18 0.102 1.766 1.409 1.00 0.00 N ATOM 209 CA SER A 18 0.071 2.353 2.780 1.00 0.00 C ATOM 210 C SER A 18 1.065 3.506 2.944 1.00 0.00 C ATOM 211 O SER A 18 0.909 4.374 3.780 1.00 0.00 O ATOM 212 CB SER A 18 0.489 1.248 3.746 1.00 0.00 C ATOM 213 OG SER A 18 0.655 1.798 5.046 1.00 0.00 O ATOM 0 H SER A 18 0.510 0.832 1.363 1.00 0.00 H new ATOM 0 HA SER A 18 -0.930 2.740 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.265 0.461 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.419 0.789 3.411 1.00 0.00 H new ATOM 0 HG SER A 18 0.922 1.090 5.669 1.00 0.00 H new ATOM 219 N THR A 19 2.088 3.505 2.131 1.00 0.00 N ATOM 220 CA THR A 19 3.134 4.571 2.178 1.00 0.00 C ATOM 221 C THR A 19 2.718 5.723 1.263 1.00 0.00 C ATOM 222 O THR A 19 2.912 6.882 1.570 1.00 0.00 O ATOM 223 CB THR A 19 4.451 3.959 1.693 1.00 0.00 C ATOM 224 OG1 THR A 19 4.762 2.823 2.487 1.00 0.00 O ATOM 225 CG2 THR A 19 5.573 4.991 1.813 1.00 0.00 C ATOM 0 H THR A 19 2.247 2.792 1.419 1.00 0.00 H new ATOM 0 HA THR A 19 3.254 4.956 3.191 1.00 0.00 H new ATOM 0 HB THR A 19 4.350 3.659 0.650 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.627 2.008 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.509 4.553 1.467 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.333 5.862 1.203 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.678 5.295 2.854 1.00 0.00 H new ATOM 233 N MET A 20 2.158 5.401 0.126 1.00 0.00 N ATOM 234 CA MET A 20 1.727 6.444 -0.852 1.00 0.00 C ATOM 235 C MET A 20 0.405 7.070 -0.406 1.00 0.00 C ATOM 236 O MET A 20 -0.005 8.101 -0.902 1.00 0.00 O ATOM 237 CB MET A 20 1.557 5.769 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.906 5.224 -2.701 1.00 0.00 C ATOM 239 SD MET A 20 3.991 6.603 -3.145 1.00 0.00 S ATOM 240 CE MET A 20 5.422 5.612 -3.643 1.00 0.00 C ATOM 0 H MET A 20 1.978 4.442 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.473 7.237 -0.913 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.833 4.958 -2.142 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.163 6.484 -2.938 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.368 4.621 -1.920 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.758 4.572 -3.562 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.229 6.272 -3.962 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.758 5.009 -2.800 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.142 4.957 -4.468 1.00 0.00 H new