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 86:sc= 0.127 USER MOD Single : A 19 THR OG1 : rot 106:sc= 1.06 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.326 -15.968 -3.311 1.00 0.00 N ATOM 54 CA GLY A 6 1.573 -14.678 -3.434 1.00 0.00 C ATOM 55 C GLY A 6 1.663 -13.931 -2.096 1.00 0.00 C ATOM 56 O GLY A 6 1.612 -12.720 -2.031 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.992 -14.070 -4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.531 -14.871 -3.691 1.00 0.00 H new ATOM 60 N ALA A 7 1.791 -14.673 -1.030 1.00 0.00 N ATOM 61 CA ALA A 7 1.880 -14.081 0.338 1.00 0.00 C ATOM 62 C ALA A 7 3.107 -13.177 0.468 1.00 0.00 C ATOM 63 O ALA A 7 3.102 -12.202 1.195 1.00 0.00 O ATOM 64 CB ALA A 7 2.061 -15.238 1.321 1.00 0.00 C ATOM 0 H ALA A 7 1.839 -15.692 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 7 0.982 -13.495 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.131 -14.846 2.336 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.208 -15.912 1.250 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.974 -15.782 1.079 1.00 0.00 H new ATOM 70 N LEU A 8 4.162 -13.500 -0.228 1.00 0.00 N ATOM 71 CA LEU A 8 5.406 -12.676 -0.152 1.00 0.00 C ATOM 72 C LEU A 8 5.239 -11.387 -0.964 1.00 0.00 C ATOM 73 O LEU A 8 5.559 -10.314 -0.486 1.00 0.00 O ATOM 74 CB LEU A 8 6.601 -13.482 -0.693 1.00 0.00 C ATOM 75 CG LEU A 8 6.602 -14.910 -0.113 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.911 -15.614 -0.504 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.478 -14.875 1.425 1.00 0.00 C ATOM 0 H LEU A 8 4.218 -14.305 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 8 5.591 -12.414 0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.554 -13.526 -1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.533 -12.978 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 8 5.749 -15.454 -0.518 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.916 -16.625 -0.096 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.989 -15.661 -1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.758 -15.056 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.481 -15.893 1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.319 -14.324 1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.546 -14.383 1.704 1.00 0.00 H new ATOM 89 N PHE A 9 4.698 -11.459 -2.161 1.00 0.00 N ATOM 90 CA PHE A 9 4.493 -10.176 -2.903 1.00 0.00 C ATOM 91 C PHE A 9 3.459 -9.358 -2.119 1.00 0.00 C ATOM 92 O PHE A 9 3.666 -8.184 -1.893 1.00 0.00 O ATOM 93 CB PHE A 9 3.981 -10.385 -4.333 1.00 0.00 C ATOM 94 CG PHE A 9 5.060 -11.050 -5.163 1.00 0.00 C ATOM 95 CD1 PHE A 9 6.045 -10.270 -5.783 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.078 -12.445 -5.312 1.00 0.00 C ATOM 97 CE1 PHE A 9 7.045 -10.882 -6.550 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.078 -13.056 -6.079 1.00 0.00 C ATOM 99 CZ PHE A 9 7.060 -12.274 -6.697 1.00 0.00 C ATOM 0 H PHE A 9 4.402 -12.311 -2.637 1.00 0.00 H new ATOM 0 HA PHE A 9 5.454 -9.668 -2.985 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.083 -11.002 -4.323 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.705 -9.428 -4.775 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.033 -9.196 -5.670 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.320 -13.048 -4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.804 -10.280 -7.028 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.091 -14.130 -6.193 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.831 -12.745 -7.289 1.00 0.00 H new ATOM 109 N LEU A 10 2.352 -9.920 -1.702 1.00 0.00 N ATOM 110 CA LEU A 10 1.346 -9.096 -0.959 1.00 0.00 C ATOM 111 C LEU A 10 2.023 -8.420 0.246 1.00 0.00 C ATOM 112 O LEU A 10 1.802 -7.257 0.523 1.00 0.00 O ATOM 113 CB LEU A 10 0.177 -10.011 -0.492 1.00 0.00 C ATOM 114 CG LEU A 10 -1.007 -9.959 -1.482 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.594 -10.543 -2.837 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.172 -10.777 -0.917 1.00 0.00 C ATOM 0 H LEU A 10 2.102 -10.899 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 10 0.946 -8.320 -1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.531 -11.038 -0.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.159 -9.699 0.497 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.309 -8.921 -1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.439 -10.500 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.236 -9.965 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.285 -11.580 -2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.011 -10.744 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.857 -11.811 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.479 -10.359 0.042 1.00 0.00 H new ATOM 128 N GLY A 11 2.831 -9.142 0.966 1.00 0.00 N ATOM 129 CA GLY A 11 3.510 -8.549 2.155 1.00 0.00 C ATOM 130 C GLY A 11 4.230 -7.248 1.779 1.00 0.00 C ATOM 131 O GLY A 11 4.132 -6.264 2.486 1.00 0.00 O ATOM 0 H GLY A 11 3.053 -10.121 0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.777 -8.351 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.227 -9.262 2.563 1.00 0.00 H new ATOM 135 N PHE A 12 4.965 -7.216 0.690 1.00 0.00 N ATOM 136 CA PHE A 12 5.701 -5.967 0.295 1.00 0.00 C ATOM 137 C PHE A 12 4.855 -5.058 -0.609 1.00 0.00 C ATOM 138 O PHE A 12 4.933 -3.848 -0.518 1.00 0.00 O ATOM 139 CB PHE A 12 6.989 -6.331 -0.459 1.00 0.00 C ATOM 140 CG PHE A 12 7.836 -5.089 -0.664 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.746 -4.691 0.324 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.711 -4.334 -1.840 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.528 -3.544 0.139 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.493 -3.189 -2.026 1.00 0.00 C ATOM 145 CZ PHE A 12 9.400 -2.794 -1.036 1.00 0.00 C ATOM 0 H PHE A 12 5.088 -8.004 0.054 1.00 0.00 H new ATOM 0 HA PHE A 12 5.929 -5.430 1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.551 -7.077 0.103 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.743 -6.777 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.845 -5.270 1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.010 -4.637 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.229 -3.239 0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.397 -2.610 -2.933 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.002 -1.909 -1.179 1.00 0.00 H new ATOM 155 N LEU A 13 4.045 -5.611 -1.477 1.00 0.00 N ATOM 156 CA LEU A 13 3.208 -4.746 -2.366 1.00 0.00 C ATOM 157 C LEU A 13 2.203 -3.974 -1.498 1.00 0.00 C ATOM 158 O LEU A 13 1.651 -2.972 -1.911 1.00 0.00 O ATOM 159 CB LEU A 13 2.458 -5.629 -3.404 1.00 0.00 C ATOM 160 CG LEU A 13 3.299 -5.864 -4.698 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.251 -4.630 -5.621 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.770 -6.201 -4.358 1.00 0.00 C ATOM 0 H LEU A 13 3.927 -6.616 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 13 3.841 -4.041 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.215 -6.590 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.514 -5.153 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 13 2.858 -6.713 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.845 -4.821 -6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.219 -4.430 -5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.655 -3.766 -5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.330 -6.359 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.213 -5.375 -3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.805 -7.107 -3.752 1.00 0.00 H new ATOM 174 N GLY A 14 1.961 -4.433 -0.299 1.00 0.00 N ATOM 175 CA GLY A 14 0.993 -3.731 0.596 1.00 0.00 C ATOM 176 C GLY A 14 1.620 -2.435 1.111 1.00 0.00 C ATOM 177 O GLY A 14 0.966 -1.420 1.237 1.00 0.00 O ATOM 0 H GLY A 14 2.393 -5.266 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.073 -3.512 0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.723 -4.375 1.433 1.00 0.00 H new ATOM 181 N ALA A 15 2.885 -2.474 1.424 1.00 0.00 N ATOM 182 CA ALA A 15 3.606 -1.281 1.953 1.00 0.00 C ATOM 183 C ALA A 15 3.486 -0.117 0.966 1.00 0.00 C ATOM 184 O ALA A 15 3.501 1.038 1.342 1.00 0.00 O ATOM 185 CB ALA A 15 5.076 -1.680 2.091 1.00 0.00 C ATOM 0 H ALA A 15 3.466 -3.307 1.332 1.00 0.00 H new ATOM 0 HA ALA A 15 3.187 -0.965 2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.648 -0.836 2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.162 -2.521 2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.468 -1.968 1.116 1.00 0.00 H new ATOM 191 N ALA A 16 3.407 -0.417 -0.302 1.00 0.00 N ATOM 192 CA ALA A 16 3.331 0.639 -1.351 1.00 0.00 C ATOM 193 C ALA A 16 2.072 1.493 -1.195 1.00 0.00 C ATOM 194 O ALA A 16 2.141 2.707 -1.189 1.00 0.00 O ATOM 195 CB ALA A 16 3.346 -0.060 -2.711 1.00 0.00 C ATOM 0 H ALA A 16 3.392 -1.371 -0.662 1.00 0.00 H new ATOM 0 HA ALA A 16 4.181 1.316 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.291 0.686 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.267 -0.634 -2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.490 -0.731 -2.785 1.00 0.00 H new ATOM 201 N GLY A 17 0.923 0.885 -1.090 1.00 0.00 N ATOM 202 CA GLY A 17 -0.329 1.683 -0.959 1.00 0.00 C ATOM 203 C GLY A 17 -0.364 2.447 0.365 1.00 0.00 C ATOM 204 O GLY A 17 -0.835 3.561 0.459 1.00 0.00 O ATOM 0 H GLY A 17 0.796 -0.127 -1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.404 2.386 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.193 1.021 -1.023 1.00 0.00 H new ATOM 208 N SER A 18 0.097 1.796 1.397 1.00 0.00 N ATOM 209 CA SER A 18 0.078 2.377 2.770 1.00 0.00 C ATOM 210 C SER A 18 1.082 3.520 2.934 1.00 0.00 C ATOM 211 O SER A 18 0.944 4.383 3.778 1.00 0.00 O ATOM 212 CB SER A 18 0.491 1.264 3.729 1.00 0.00 C ATOM 213 OG SER A 18 -0.410 0.174 3.598 1.00 0.00 O ATOM 0 H SER A 18 0.497 0.859 1.344 1.00 0.00 H new ATOM 0 HA SER A 18 -0.919 2.772 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.508 0.938 3.510 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.488 1.632 4.755 1.00 0.00 H new ATOM 0 HG SER A 18 -0.112 -0.411 2.871 1.00 0.00 H new ATOM 219 N THR A 19 2.095 3.514 2.109 1.00 0.00 N ATOM 220 CA THR A 19 3.154 4.570 2.151 1.00 0.00 C ATOM 221 C THR A 19 2.740 5.737 1.250 1.00 0.00 C ATOM 222 O THR A 19 2.951 6.891 1.567 1.00 0.00 O ATOM 223 CB THR A 19 4.458 3.949 1.644 1.00 0.00 C ATOM 224 OG1 THR A 19 4.769 2.804 2.424 1.00 0.00 O ATOM 225 CG2 THR A 19 5.593 4.968 1.752 1.00 0.00 C ATOM 0 H THR A 19 2.238 2.805 1.390 1.00 0.00 H new ATOM 0 HA THR A 19 3.289 4.944 3.166 1.00 0.00 H new ATOM 0 HB THR A 19 4.338 3.658 0.601 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.590 1.994 1.902 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.519 4.521 1.390 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.354 5.845 1.150 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.717 5.266 2.793 1.00 0.00 H new ATOM 233 N MET A 20 2.164 5.432 0.118 1.00 0.00 N ATOM 234 CA MET A 20 1.736 6.491 -0.844 1.00 0.00 C ATOM 235 C MET A 20 0.432 7.136 -0.370 1.00 0.00 C ATOM 236 O MET A 20 -0.195 7.893 -1.085 1.00 0.00 O ATOM 237 CB MET A 20 1.531 5.829 -2.211 1.00 0.00 C ATOM 238 CG MET A 20 2.861 5.268 -2.725 1.00 0.00 C ATOM 239 SD MET A 20 3.962 6.633 -3.177 1.00 0.00 S ATOM 240 CE MET A 20 5.495 5.675 -3.244 1.00 0.00 C ATOM 0 H MET A 20 1.969 4.478 -0.186 1.00 0.00 H new ATOM 0 HA MET A 20 2.494 7.271 -0.911 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.796 5.028 -2.130 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.135 6.555 -2.920 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.327 4.650 -1.958 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.687 4.626 -3.589 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.323 6.332 -3.511 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.687 5.227 -2.269 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.400 4.888 -3.992 1.00 0.00 H new