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 2.288 -12.162 0.424 1.00 0.00 N ATOM 57 CA GLY A 5 2.253 -10.970 1.254 1.00 0.00 C ATOM 58 C GLY A 5 3.480 -10.092 1.006 1.00 0.00 C ATOM 59 O GLY A 5 3.626 -9.035 1.620 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.347 -10.402 1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.213 -11.256 2.305 1.00 0.00 H new ATOM 63 N GLU A 6 4.331 -10.560 0.106 1.00 0.00 N ATOM 64 CA GLU A 6 5.542 -9.831 -0.230 1.00 0.00 C ATOM 65 C GLU A 6 5.232 -8.726 -1.243 1.00 0.00 C ATOM 66 O GLU A 6 6.049 -7.834 -1.462 1.00 0.00 O ATOM 67 CB GLU A 6 6.621 -10.775 -0.763 1.00 0.00 C ATOM 68 CG GLU A 6 7.601 -10.031 -1.672 1.00 0.00 C ATOM 69 CD GLU A 6 8.878 -10.847 -1.888 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.876 -12.069 -1.672 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.896 -10.169 -2.296 1.00 0.00 O ATOM 0 H GLU A 6 4.206 -11.436 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 6 5.927 -9.368 0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.161 -11.223 0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.155 -11.591 -1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.128 -9.828 -2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.852 -9.067 -1.230 1.00 0.00 H new ATOM 77 N MET A 7 4.049 -8.822 -1.831 1.00 0.00 N ATOM 78 CA MET A 7 3.621 -7.842 -2.814 1.00 0.00 C ATOM 79 C MET A 7 2.741 -6.768 -2.171 1.00 0.00 C ATOM 80 O MET A 7 3.207 -5.666 -1.888 1.00 0.00 O ATOM 81 CB MET A 7 2.840 -8.543 -3.928 1.00 0.00 C ATOM 82 CG MET A 7 3.781 -9.056 -5.019 1.00 0.00 C ATOM 83 SD MET A 7 2.840 -9.828 -6.325 1.00 0.00 S ATOM 84 CE MET A 7 4.159 -10.615 -7.234 1.00 0.00 C ATOM 0 H MET A 7 3.374 -9.563 -1.646 1.00 0.00 H new ATOM 0 HA MET A 7 4.507 -7.359 -3.227 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.273 -9.375 -3.511 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.118 -7.851 -4.362 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.368 -8.231 -5.422 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.486 -9.772 -4.596 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.744 -11.147 -8.090 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.862 -9.859 -7.583 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.677 -11.321 -6.585 1.00 0.00 H new ATOM 92 N ALA A 8 1.483 -7.128 -1.959 1.00 0.00 N ATOM 93 CA ALA A 8 0.534 -6.209 -1.354 1.00 0.00 C ATOM 94 C ALA A 8 1.108 -5.683 -0.037 1.00 0.00 C ATOM 95 O ALA A 8 0.840 -4.547 0.351 1.00 0.00 O ATOM 96 CB ALA A 8 -0.810 -6.915 -1.165 1.00 0.00 C ATOM 0 H ALA A 8 1.099 -8.043 -2.195 1.00 0.00 H new ATOM 0 HA ALA A 8 0.363 -5.351 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.522 -6.226 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.188 -7.242 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.678 -7.780 -0.516 1.00 0.00 H new ATOM 102 N GLY A 9 1.886 -6.535 0.615 1.00 0.00 N ATOM 103 CA GLY A 9 2.499 -6.172 1.880 1.00 0.00 C ATOM 104 C GLY A 9 3.470 -5.002 1.703 1.00 0.00 C ATOM 105 O GLY A 9 3.625 -4.177 2.603 1.00 0.00 O ATOM 0 H GLY A 9 2.106 -7.476 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.725 -5.902 2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.030 -7.031 2.291 1.00 0.00 H new ATOM 109 N ALA A 10 4.098 -4.968 0.536 1.00 0.00 N ATOM 110 CA ALA A 10 5.049 -3.913 0.230 1.00 0.00 C ATOM 111 C ALA A 10 4.322 -2.767 -0.478 1.00 0.00 C ATOM 112 O ALA A 10 4.812 -1.639 -0.503 1.00 0.00 O ATOM 113 CB ALA A 10 6.193 -4.486 -0.611 1.00 0.00 C ATOM 0 H ALA A 10 3.967 -5.653 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 10 5.485 -3.512 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.907 -3.695 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.695 -5.276 -0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.793 -4.895 -1.539 1.00 0.00 H new ATOM 119 N PHE A 11 3.166 -3.097 -1.034 1.00 0.00 N ATOM 120 CA PHE A 11 2.367 -2.109 -1.741 1.00 0.00 C ATOM 121 C PHE A 11 1.687 -1.152 -0.760 1.00 0.00 C ATOM 122 O PHE A 11 1.631 0.053 -1.000 1.00 0.00 O ATOM 123 CB PHE A 11 1.294 -2.874 -2.517 1.00 0.00 C ATOM 124 CG PHE A 11 1.853 -3.874 -3.531 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.193 -3.934 -3.758 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.011 -4.702 -4.205 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.712 -4.863 -4.700 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.530 -5.629 -5.147 1.00 0.00 C ATOM 129 CZ PHE A 11 2.870 -5.690 -5.374 1.00 0.00 C ATOM 0 H PHE A 11 2.763 -4.034 -1.010 1.00 0.00 H new ATOM 0 HA PHE A 11 3.002 -1.519 -2.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.659 -3.407 -1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.659 -2.159 -3.040 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.862 -3.276 -3.223 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.053 -4.655 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.776 -4.912 -4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.861 -6.286 -5.683 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.265 -6.396 -6.090 1.00 0.00 H new ATOM 138 N VAL A 12 1.185 -1.726 0.324 1.00 0.00 N ATOM 139 CA VAL A 12 0.509 -0.939 1.342 1.00 0.00 C ATOM 140 C VAL A 12 1.306 0.341 1.603 1.00 0.00 C ATOM 141 O VAL A 12 0.725 1.402 1.829 1.00 0.00 O ATOM 142 CB VAL A 12 0.302 -1.781 2.603 1.00 0.00 C ATOM 143 CG1 VAL A 12 -1.010 -2.564 2.529 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.488 -2.719 2.837 1.00 0.00 C ATOM 0 H VAL A 12 1.233 -2.726 0.519 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.482 -0.642 0.999 1.00 0.00 H new ATOM 0 HB VAL A 12 0.240 -1.102 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.133 -3.154 3.437 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.844 -1.869 2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.989 -3.228 1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.315 -3.306 3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.596 -3.389 1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.399 -2.132 2.955 1.00 0.00 H new ATOM 154 N ALA A 13 2.622 0.200 1.563 1.00 0.00 N ATOM 155 CA ALA A 13 3.504 1.332 1.792 1.00 0.00 C ATOM 156 C ALA A 13 3.450 2.267 0.582 1.00 0.00 C ATOM 157 O ALA A 13 3.081 3.434 0.710 1.00 0.00 O ATOM 158 CB ALA A 13 4.919 0.828 2.076 1.00 0.00 C ATOM 0 H ALA A 13 3.100 -0.681 1.375 1.00 0.00 H new ATOM 0 HA ALA A 13 3.180 1.901 2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.580 1.677 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.908 0.192 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.279 0.255 1.222 1.00 0.00 H new ATOM 164 N VAL A 14 3.826 1.721 -0.565 1.00 0.00 N ATOM 165 CA VAL A 14 3.825 2.491 -1.797 1.00 0.00 C ATOM 166 C VAL A 14 2.558 3.347 -1.858 1.00 0.00 C ATOM 167 O VAL A 14 2.549 4.405 -2.485 1.00 0.00 O ATOM 168 CB VAL A 14 3.975 1.557 -2.999 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.835 2.328 -4.313 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.305 0.803 -2.945 1.00 0.00 C ATOM 0 H VAL A 14 4.134 0.754 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 14 4.677 3.170 -1.823 1.00 0.00 H new ATOM 0 HB VAL A 14 3.171 0.822 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.946 1.641 -5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.852 2.798 -4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.607 3.096 -4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.386 0.146 -3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.129 1.517 -2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.349 0.208 -2.033 1.00 0.00 H new ATOM 180 N PHE A 15 1.519 2.856 -1.199 1.00 0.00 N ATOM 181 CA PHE A 15 0.249 3.562 -1.170 1.00 0.00 C ATOM 182 C PHE A 15 0.269 4.685 -0.131 1.00 0.00 C ATOM 183 O PHE A 15 0.013 5.843 -0.458 1.00 0.00 O ATOM 184 CB PHE A 15 -0.821 2.541 -0.779 1.00 0.00 C ATOM 185 CG PHE A 15 -1.261 1.629 -1.927 1.00 0.00 C ATOM 186 CD1 PHE A 15 -1.867 2.160 -3.023 1.00 0.00 C ATOM 187 CD2 PHE A 15 -1.045 0.289 -1.851 1.00 0.00 C ATOM 188 CE1 PHE A 15 -2.274 1.314 -4.088 1.00 0.00 C ATOM 189 CE2 PHE A 15 -1.452 -0.557 -2.917 1.00 0.00 C ATOM 190 CZ PHE A 15 -2.058 -0.027 -4.013 1.00 0.00 C ATOM 0 H PHE A 15 1.530 1.978 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 15 0.049 4.008 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.440 1.925 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.692 3.072 -0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.038 3.225 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.564 -0.132 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.755 1.735 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.280 -1.622 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.368 -0.670 -4.823 1.00 0.00 H new ATOM 199 N LEU A 16 0.577 4.303 1.100 1.00 0.00 N ATOM 200 CA LEU A 16 0.634 5.264 2.189 1.00 0.00 C ATOM 201 C LEU A 16 1.711 6.307 1.887 1.00 0.00 C ATOM 202 O LEU A 16 1.504 7.500 2.108 1.00 0.00 O ATOM 203 CB LEU A 16 0.830 4.547 3.527 1.00 0.00 C ATOM 204 CG LEU A 16 1.710 5.267 4.550 1.00 0.00 C ATOM 205 CD1 LEU A 16 0.967 6.451 5.175 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.229 4.292 5.610 1.00 0.00 C ATOM 0 H LEU A 16 0.790 3.342 1.367 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.312 5.798 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.150 4.379 3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.263 3.566 3.331 1.00 0.00 H new ATOM 0 HG LEU A 16 2.579 5.670 4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.615 6.946 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.688 7.159 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.069 6.093 5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.852 4.830 6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.386 3.839 6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.819 3.512 5.129 1.00 0.00 H new ATOM 217 N LEU A 17 2.837 5.821 1.385 1.00 0.00 N ATOM 218 CA LEU A 17 3.946 6.697 1.051 1.00 0.00 C ATOM 219 C LEU A 17 3.583 7.527 -0.182 1.00 0.00 C ATOM 220 O LEU A 17 4.151 8.594 -0.407 1.00 0.00 O ATOM 221 CB LEU A 17 5.237 5.891 0.890 1.00 0.00 C ATOM 222 CG LEU A 17 5.929 5.996 -0.470 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.593 7.363 -0.642 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.919 4.848 -0.672 1.00 0.00 C ATOM 0 H LEU A 17 3.005 4.832 1.202 1.00 0.00 H new ATOM 0 HA LEU A 17 4.134 7.398 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.940 6.212 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.013 4.842 1.081 1.00 0.00 H new ATOM 0 HG LEU A 17 5.170 5.906 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.078 7.412 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.838 8.146 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.337 7.507 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.397 4.947 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.678 4.881 0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.388 3.897 -0.623 1.00 0.00 H new ATOM 235 N ALA A 18 2.636 7.004 -0.949 1.00 0.00 N ATOM 236 CA ALA A 18 2.189 7.683 -2.153 1.00 0.00 C ATOM 237 C ALA A 18 1.316 8.878 -1.765 1.00 0.00 C ATOM 238 O ALA A 18 1.320 9.902 -2.448 1.00 0.00 O ATOM 239 CB ALA A 18 1.452 6.690 -3.055 1.00 0.00 C ATOM 0 H ALA A 18 2.167 6.118 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 18 3.040 8.066 -2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.116 7.199 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.124 5.876 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.590 6.287 -2.524 1.00 0.00 H new ATOM 245 N MET A 19 0.588 8.709 -0.671 1.00 0.00 N ATOM 246 CA MET A 19 -0.287 9.761 -0.186 1.00 0.00 C ATOM 247 C MET A 19 0.496 11.048 0.081 1.00 0.00 C ATOM 248 O MET A 19 -0.067 12.141 0.046 1.00 0.00 O ATOM 249 CB MET A 19 -0.970 9.302 1.105 1.00 0.00 C ATOM 250 CG MET A 19 -2.483 9.183 0.913 1.00 0.00 C ATOM 251 SD MET A 19 -3.312 10.526 1.747 1.00 0.00 S ATOM 252 CE MET A 19 -4.985 10.252 1.188 1.00 0.00 C ATOM 0 H MET A 19 0.587 7.859 -0.107 1.00 0.00 H new ATOM 0 HA MET A 19 -1.035 9.966 -0.951 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.562 8.339 1.414 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.756 10.010 1.905 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.725 9.199 -0.150 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.834 8.229 1.306 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.641 11.009 1.618 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.020 10.317 0.101 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.317 9.263 1.504 1.00 0.00 H new