USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 0.876 -11.579 0.566 1.00 0.00 N ATOM 57 CA GLY A 5 1.221 -10.385 1.318 1.00 0.00 C ATOM 58 C GLY A 5 2.642 -9.920 0.988 1.00 0.00 C ATOM 59 O GLY A 5 2.942 -8.731 1.064 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.512 -9.589 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.140 -10.587 2.386 1.00 0.00 H new ATOM 63 N GLU A 6 3.478 -10.885 0.631 1.00 0.00 N ATOM 64 CA GLU A 6 4.858 -10.589 0.289 1.00 0.00 C ATOM 65 C GLU A 6 4.917 -9.558 -0.838 1.00 0.00 C ATOM 66 O GLU A 6 5.953 -8.930 -1.057 1.00 0.00 O ATOM 67 CB GLU A 6 5.612 -11.864 -0.093 1.00 0.00 C ATOM 68 CG GLU A 6 7.039 -11.845 0.461 1.00 0.00 C ATOM 69 CD GLU A 6 8.023 -11.303 -0.577 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.981 -11.714 -1.746 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.856 -10.423 -0.131 1.00 0.00 O ATOM 0 H GLU A 6 3.226 -11.871 0.571 1.00 0.00 H new ATOM 0 HA GLU A 6 5.347 -10.165 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.080 -12.734 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.641 -11.962 -1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.076 -11.228 1.359 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.333 -12.853 0.754 1.00 0.00 H new ATOM 77 N MET A 7 3.793 -9.412 -1.524 1.00 0.00 N ATOM 78 CA MET A 7 3.704 -8.466 -2.623 1.00 0.00 C ATOM 79 C MET A 7 2.974 -7.192 -2.193 1.00 0.00 C ATOM 80 O MET A 7 3.589 -6.135 -2.063 1.00 0.00 O ATOM 81 CB MET A 7 2.957 -9.112 -3.793 1.00 0.00 C ATOM 82 CG MET A 7 3.897 -9.985 -4.628 1.00 0.00 C ATOM 83 SD MET A 7 2.952 -10.975 -5.774 1.00 0.00 S ATOM 84 CE MET A 7 4.250 -12.007 -6.434 1.00 0.00 C ATOM 0 H MET A 7 2.936 -9.933 -1.340 1.00 0.00 H new ATOM 0 HA MET A 7 4.715 -8.197 -2.929 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.134 -9.717 -3.414 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.520 -8.337 -4.422 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.602 -9.357 -5.172 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.484 -10.631 -3.975 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.831 -12.692 -7.172 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.007 -11.382 -6.908 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.706 -12.579 -5.626 1.00 0.00 H new ATOM 92 N ALA A 8 1.674 -7.335 -1.984 1.00 0.00 N ATOM 93 CA ALA A 8 0.854 -6.209 -1.571 1.00 0.00 C ATOM 94 C ALA A 8 1.412 -5.626 -0.271 1.00 0.00 C ATOM 95 O ALA A 8 1.101 -4.493 0.089 1.00 0.00 O ATOM 96 CB ALA A 8 -0.601 -6.660 -1.430 1.00 0.00 C ATOM 0 H ALA A 8 1.168 -8.214 -2.093 1.00 0.00 H new ATOM 0 HA ALA A 8 0.879 -5.421 -2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.216 -5.815 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.959 -7.037 -2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.666 -7.450 -0.682 1.00 0.00 H new ATOM 102 N GLY A 9 2.227 -6.429 0.397 1.00 0.00 N ATOM 103 CA GLY A 9 2.832 -6.008 1.649 1.00 0.00 C ATOM 104 C GLY A 9 3.756 -4.808 1.435 1.00 0.00 C ATOM 105 O GLY A 9 3.927 -3.984 2.332 1.00 0.00 O ATOM 0 H GLY A 9 2.483 -7.369 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.052 -5.748 2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.397 -6.834 2.080 1.00 0.00 H new ATOM 109 N ALA A 10 4.330 -4.749 0.243 1.00 0.00 N ATOM 110 CA ALA A 10 5.233 -3.663 -0.101 1.00 0.00 C ATOM 111 C ALA A 10 4.432 -2.515 -0.720 1.00 0.00 C ATOM 112 O ALA A 10 4.901 -1.379 -0.762 1.00 0.00 O ATOM 113 CB ALA A 10 6.324 -4.184 -1.039 1.00 0.00 C ATOM 0 H ALA A 10 4.188 -5.436 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 10 5.726 -3.277 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.001 -3.370 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.883 -4.977 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.866 -4.577 -1.947 1.00 0.00 H new ATOM 119 N PHE A 11 3.237 -2.852 -1.182 1.00 0.00 N ATOM 120 CA PHE A 11 2.367 -1.864 -1.796 1.00 0.00 C ATOM 121 C PHE A 11 1.781 -0.920 -0.743 1.00 0.00 C ATOM 122 O PHE A 11 1.769 0.296 -0.933 1.00 0.00 O ATOM 123 CB PHE A 11 1.225 -2.629 -2.468 1.00 0.00 C ATOM 124 CG PHE A 11 -0.054 -1.808 -2.644 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.079 -0.766 -3.519 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.168 -2.121 -1.929 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.266 -0.006 -3.682 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.355 -1.360 -2.094 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.379 -0.318 -2.967 1.00 0.00 C ATOM 0 H PHE A 11 2.851 -3.795 -1.143 1.00 0.00 H new ATOM 0 HA PHE A 11 2.931 -1.264 -2.510 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.559 -2.976 -3.446 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.997 -3.515 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.804 -0.518 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.149 -2.949 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.285 0.822 -4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.239 -1.609 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.282 0.261 -3.092 1.00 0.00 H new ATOM 138 N VAL A 12 1.311 -1.515 0.343 1.00 0.00 N ATOM 139 CA VAL A 12 0.726 -0.741 1.426 1.00 0.00 C ATOM 140 C VAL A 12 1.551 0.528 1.644 1.00 0.00 C ATOM 141 O VAL A 12 0.996 1.611 1.821 1.00 0.00 O ATOM 142 CB VAL A 12 0.613 -1.605 2.684 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.733 -2.330 2.732 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.774 -2.597 2.772 1.00 0.00 C ATOM 0 H VAL A 12 1.323 -2.523 0.497 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.287 -0.429 1.170 1.00 0.00 H new ATOM 0 HB VAL A 12 0.669 -0.946 3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.787 -2.937 3.636 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.541 -1.598 2.737 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.832 -2.973 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.671 -3.199 3.675 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.763 -3.248 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.717 -2.051 2.806 1.00 0.00 H new ATOM 154 N ALA A 13 2.864 0.353 1.624 1.00 0.00 N ATOM 155 CA ALA A 13 3.771 1.471 1.818 1.00 0.00 C ATOM 156 C ALA A 13 3.779 2.340 0.560 1.00 0.00 C ATOM 157 O ALA A 13 3.514 3.539 0.628 1.00 0.00 O ATOM 158 CB ALA A 13 5.164 0.943 2.170 1.00 0.00 C ATOM 0 H ALA A 13 3.321 -0.547 1.476 1.00 0.00 H new ATOM 0 HA ALA A 13 3.439 2.095 2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.845 1.782 2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.110 0.356 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.531 0.315 1.358 1.00 0.00 H new ATOM 164 N VAL A 14 4.085 1.702 -0.559 1.00 0.00 N ATOM 165 CA VAL A 14 4.130 2.402 -1.832 1.00 0.00 C ATOM 166 C VAL A 14 2.879 3.270 -1.977 1.00 0.00 C ATOM 167 O VAL A 14 2.885 4.258 -2.709 1.00 0.00 O ATOM 168 CB VAL A 14 4.297 1.400 -2.976 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.113 2.081 -4.333 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.653 0.697 -2.895 1.00 0.00 C ATOM 0 H VAL A 14 4.304 0.707 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 14 4.993 3.066 -1.871 1.00 0.00 H new ATOM 0 HB VAL A 14 3.520 0.642 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.237 1.346 -5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.114 2.513 -4.391 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.857 2.869 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.746 -0.010 -3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.451 1.437 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.730 0.162 -1.948 1.00 0.00 H new ATOM 180 N PHE A 15 1.835 2.871 -1.265 1.00 0.00 N ATOM 181 CA PHE A 15 0.578 3.600 -1.304 1.00 0.00 C ATOM 182 C PHE A 15 0.575 4.741 -0.285 1.00 0.00 C ATOM 183 O PHE A 15 0.201 5.867 -0.610 1.00 0.00 O ATOM 184 CB PHE A 15 -0.527 2.605 -0.943 1.00 0.00 C ATOM 185 CG PHE A 15 -1.874 3.260 -0.629 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.485 4.039 -1.562 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.460 3.063 0.582 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.735 4.646 -1.270 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.710 3.669 0.874 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.322 4.448 -0.059 1.00 0.00 C ATOM 0 H PHE A 15 1.834 2.052 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 15 0.428 4.032 -2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.658 1.907 -1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.208 2.021 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.020 4.196 -2.524 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.974 2.445 1.322 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.220 5.265 -2.010 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.175 3.512 1.836 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.273 4.909 0.162 1.00 0.00 H new ATOM 199 N LEU A 16 0.994 4.410 0.927 1.00 0.00 N ATOM 200 CA LEU A 16 1.043 5.394 1.996 1.00 0.00 C ATOM 201 C LEU A 16 2.110 6.441 1.670 1.00 0.00 C ATOM 202 O LEU A 16 1.900 7.633 1.886 1.00 0.00 O ATOM 203 CB LEU A 16 1.248 4.706 3.348 1.00 0.00 C ATOM 204 CG LEU A 16 2.134 5.449 4.350 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.398 6.648 4.948 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.654 4.498 5.431 1.00 0.00 C ATOM 0 H LEU A 16 1.303 3.475 1.193 1.00 0.00 H new ATOM 0 HA LEU A 16 0.092 5.921 2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.271 4.547 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.681 3.721 3.171 1.00 0.00 H new ATOM 0 HG LEU A 16 3.002 5.837 3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.050 7.159 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.118 7.337 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.501 6.304 5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.281 5.051 6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.811 4.060 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.240 3.705 4.967 1.00 0.00 H new ATOM 217 N LEU A 17 3.232 5.956 1.158 1.00 0.00 N ATOM 218 CA LEU A 17 4.332 6.836 0.800 1.00 0.00 C ATOM 219 C LEU A 17 3.961 7.626 -0.457 1.00 0.00 C ATOM 220 O LEU A 17 4.518 8.692 -0.710 1.00 0.00 O ATOM 221 CB LEU A 17 5.631 6.040 0.665 1.00 0.00 C ATOM 222 CG LEU A 17 5.871 5.372 -0.691 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.381 6.386 -1.719 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.811 4.173 -0.553 1.00 0.00 C ATOM 0 H LEU A 17 3.403 4.966 0.983 1.00 0.00 H new ATOM 0 HA LEU A 17 4.511 7.564 1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.467 6.709 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.643 5.268 1.435 1.00 0.00 H new ATOM 0 HG LEU A 17 4.918 4.992 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.544 5.886 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.643 7.178 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.320 6.817 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.965 3.717 -1.531 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.769 4.506 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.370 3.441 0.124 1.00 0.00 H new ATOM 235 N ALA A 18 3.022 7.071 -1.209 1.00 0.00 N ATOM 236 CA ALA A 18 2.570 7.711 -2.433 1.00 0.00 C ATOM 237 C ALA A 18 1.482 8.733 -2.098 1.00 0.00 C ATOM 238 O ALA A 18 1.176 9.607 -2.906 1.00 0.00 O ATOM 239 CB ALA A 18 2.084 6.644 -3.417 1.00 0.00 C ATOM 0 H ALA A 18 2.562 6.186 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 18 3.390 8.247 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.745 7.123 -4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.902 5.960 -3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.259 6.088 -2.972 1.00 0.00 H new ATOM 245 N MET A 19 0.927 8.588 -0.903 1.00 0.00 N ATOM 246 CA MET A 19 -0.121 9.488 -0.450 1.00 0.00 C ATOM 247 C MET A 19 0.450 10.867 -0.113 1.00 0.00 C ATOM 248 O MET A 19 -0.225 11.881 -0.288 1.00 0.00 O ATOM 249 CB MET A 19 -0.799 8.900 0.788 1.00 0.00 C ATOM 250 CG MET A 19 -2.322 8.954 0.657 1.00 0.00 C ATOM 251 SD MET A 19 -3.040 9.643 2.138 1.00 0.00 S ATOM 252 CE MET A 19 -4.578 10.263 1.480 1.00 0.00 C ATOM 0 H MET A 19 1.183 7.861 -0.235 1.00 0.00 H new ATOM 0 HA MET A 19 -0.849 9.603 -1.253 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.479 7.867 0.926 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.487 9.452 1.675 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.599 9.559 -0.206 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.716 7.952 0.484 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.154 10.729 2.279 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.371 11.000 0.705 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.150 9.439 1.054 1.00 0.00 H new