USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.403 1.618 -9.249 1.00 0.00 N ATOM 2 CA GLY A 1 -12.153 1.235 -7.832 1.00 0.00 C ATOM 3 C GLY A 1 -10.856 0.470 -7.656 1.00 0.00 C ATOM 4 O GLY A 1 -10.846 -0.760 -7.679 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.301 2.138 -9.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.627 2.222 -9.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.455 0.761 -9.836 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.127 2.134 -7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.982 0.625 -7.472 1.00 0.00 H new ATOM 10 N ALA A 2 -9.760 1.201 -7.480 1.00 0.00 N ATOM 11 CA ALA A 2 -8.451 0.586 -7.299 1.00 0.00 C ATOM 12 C ALA A 2 -7.517 1.507 -6.523 1.00 0.00 C ATOM 13 O ALA A 2 -6.358 1.694 -6.897 1.00 0.00 O ATOM 14 CB ALA A 2 -7.846 0.228 -8.649 1.00 0.00 C ATOM 0 H ALA A 2 -9.753 2.221 -7.459 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.581 -0.328 -6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.868 -0.230 -8.500 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.500 -0.473 -9.167 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.735 1.131 -9.249 1.00 0.00 H new ATOM 20 N ALA A 3 -8.028 2.080 -5.439 1.00 0.00 N ATOM 21 CA ALA A 3 -7.241 2.984 -4.607 1.00 0.00 C ATOM 22 C ALA A 3 -6.972 2.382 -3.230 1.00 0.00 C ATOM 23 O ALA A 3 -6.115 2.867 -2.491 1.00 0.00 O ATOM 24 CB ALA A 3 -7.950 4.323 -4.470 1.00 0.00 C ATOM 0 H ALA A 3 -8.984 1.935 -5.115 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.279 3.139 -5.096 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.353 4.989 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.080 4.768 -5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.926 4.172 -4.008 1.00 0.00 H new ATOM 30 N ILE A 4 -7.707 1.327 -2.886 1.00 0.00 N ATOM 31 CA ILE A 4 -7.539 0.669 -1.595 1.00 0.00 C ATOM 32 C ILE A 4 -7.136 -0.788 -1.771 1.00 0.00 C ATOM 33 O ILE A 4 -6.340 -1.323 -1.000 1.00 0.00 O ATOM 34 CB ILE A 4 -8.830 0.743 -0.754 1.00 0.00 C ATOM 35 CG1 ILE A 4 -8.622 0.071 0.606 1.00 0.00 C ATOM 36 CG2 ILE A 4 -9.986 0.093 -1.499 1.00 0.00 C ATOM 37 CD1 ILE A 4 -7.500 0.685 1.415 1.00 0.00 C ATOM 0 H ILE A 4 -8.423 0.911 -3.482 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.745 1.199 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.074 1.792 -0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.548 0.132 1.178 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.412 -0.987 0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.890 0.153 -0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.148 0.612 -2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.750 -0.953 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.408 0.161 2.366 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.564 0.601 0.862 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.718 1.737 1.600 1.00 0.00 H new ATOM 49 N GLY A 5 -7.686 -1.417 -2.796 1.00 0.00 N ATOM 50 CA GLY A 5 -7.373 -2.806 -3.068 1.00 0.00 C ATOM 51 C GLY A 5 -5.897 -3.019 -3.337 1.00 0.00 C ATOM 52 O GLY A 5 -5.385 -4.129 -3.185 1.00 0.00 O ATOM 0 H GLY A 5 -8.345 -0.991 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.678 -3.418 -2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.950 -3.145 -3.929 1.00 0.00 H new ATOM 56 N LEU A 6 -5.210 -1.952 -3.737 1.00 0.00 N ATOM 57 CA LEU A 6 -3.784 -2.025 -4.027 1.00 0.00 C ATOM 58 C LEU A 6 -3.015 -0.974 -3.230 1.00 0.00 C ATOM 59 O LEU A 6 -1.988 -0.467 -3.682 1.00 0.00 O ATOM 60 CB LEU A 6 -3.526 -1.832 -5.525 1.00 0.00 C ATOM 61 CG LEU A 6 -4.150 -2.887 -6.444 1.00 0.00 C ATOM 62 CD1 LEU A 6 -5.669 -2.862 -6.344 1.00 0.00 C ATOM 63 CD2 LEU A 6 -3.706 -2.667 -7.882 1.00 0.00 C ATOM 0 H LEU A 6 -5.620 -1.027 -3.867 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.433 -3.014 -3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.903 -0.852 -5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.449 -1.822 -5.692 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.805 -3.869 -6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.090 -3.620 -7.005 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.969 -3.070 -5.317 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.037 -1.879 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.158 -3.425 -8.522 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.021 -1.677 -8.213 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.620 -2.741 -7.943 1.00 0.00 H new ATOM 75 N ALA A 7 -3.521 -0.651 -2.045 1.00 0.00 N ATOM 76 CA ALA A 7 -2.883 0.339 -1.185 1.00 0.00 C ATOM 77 C ALA A 7 -2.104 -0.321 -0.051 1.00 0.00 C ATOM 78 O ALA A 7 -1.730 0.337 0.919 1.00 0.00 O ATOM 79 CB ALA A 7 -3.925 1.288 -0.622 1.00 0.00 C ATOM 0 H ALA A 7 -4.371 -1.060 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.173 0.901 -1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.439 2.024 0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.432 1.799 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.654 0.724 -0.039 1.00 0.00 H new ATOM 85 N TRP A 8 -1.861 -1.620 -0.181 1.00 0.00 N ATOM 86 CA TRP A 8 -1.124 -2.363 0.832 1.00 0.00 C ATOM 87 C TRP A 8 0.236 -2.793 0.298 1.00 0.00 C ATOM 88 O TRP A 8 1.237 -2.774 1.015 1.00 0.00 O ATOM 89 CB TRP A 8 -1.899 -3.610 1.254 1.00 0.00 C ATOM 90 CG TRP A 8 -2.169 -4.531 0.105 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.123 -4.386 -0.860 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.423 -5.702 -0.239 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.046 -5.424 -1.759 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.004 -6.240 -1.403 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.329 -6.356 0.332 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.523 -7.400 -2.006 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.151 -7.503 -0.269 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.446 -8.015 -1.427 1.00 0.00 C ATOM 0 H TRP A 8 -2.164 -2.180 -0.978 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.990 -1.706 1.691 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.335 -4.144 2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.845 -3.311 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.834 -3.575 -0.910 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.663 -5.564 -2.559 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.134 -5.971 1.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.983 -7.799 -2.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.000 -8.013 0.161 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.048 -8.915 -1.873 1.00 0.00 H new ATOM 109 N ILE A 9 0.254 -3.197 -0.969 1.00 0.00 N ATOM 110 CA ILE A 9 1.480 -3.654 -1.610 1.00 0.00 C ATOM 111 C ILE A 9 2.616 -2.635 -1.492 1.00 0.00 C ATOM 112 O ILE A 9 3.751 -3.021 -1.211 1.00 0.00 O ATOM 113 CB ILE A 9 1.247 -4.048 -3.090 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.562 -4.470 -3.760 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.567 -2.930 -3.865 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.531 -3.334 -4.039 1.00 0.00 C ATOM 0 H ILE A 9 -0.569 -3.217 -1.572 1.00 0.00 H new ATOM 0 HA ILE A 9 1.788 -4.549 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 9 0.575 -4.906 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.058 -5.203 -3.124 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.330 -4.969 -4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.420 -3.242 -4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.399 -2.708 -3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.193 -2.038 -3.841 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.429 -3.730 -4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.060 -2.609 -4.703 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.800 -2.847 -3.102 1.00 0.00 H new ATOM 128 N PRO A 10 2.353 -1.324 -1.687 1.00 0.00 N ATOM 129 CA PRO A 10 3.389 -0.294 -1.578 1.00 0.00 C ATOM 130 C PRO A 10 4.309 -0.540 -0.385 1.00 0.00 C ATOM 131 O PRO A 10 5.482 -0.170 -0.400 1.00 0.00 O ATOM 132 CB PRO A 10 2.593 1.012 -1.395 1.00 0.00 C ATOM 133 CG PRO A 10 1.153 0.608 -1.332 1.00 0.00 C ATOM 134 CD PRO A 10 1.059 -0.724 -2.016 1.00 0.00 C ATOM 0 HA PRO A 10 4.044 -0.277 -2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.894 1.529 -0.484 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.771 1.697 -2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.813 0.539 -0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.520 1.345 -1.827 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.226 -1.318 -1.640 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.918 -0.622 -3.092 1.00 0.00 H new ATOM 142 N TYR A 11 3.760 -1.186 0.641 1.00 0.00 N ATOM 143 CA TYR A 11 4.513 -1.511 1.843 1.00 0.00 C ATOM 144 C TYR A 11 5.774 -2.295 1.499 1.00 0.00 C ATOM 145 O TYR A 11 6.832 -2.084 2.093 1.00 0.00 O ATOM 146 CB TYR A 11 3.639 -2.337 2.790 1.00 0.00 C ATOM 147 CG TYR A 11 2.400 -1.616 3.287 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.122 -0.305 2.907 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.506 -2.251 4.140 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.992 0.345 3.365 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.374 -1.606 4.600 1.00 0.00 C ATOM 152 CZ TYR A 11 0.122 -0.309 4.210 1.00 0.00 C ATOM 153 OH TYR A 11 -1.005 0.337 4.666 1.00 0.00 O ATOM 0 H TYR A 11 2.788 -1.495 0.660 1.00 0.00 H new ATOM 0 HA TYR A 11 4.806 -0.580 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.333 -3.250 2.279 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.239 -2.638 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.800 0.211 2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.699 -3.268 4.449 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.791 1.362 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.310 -2.116 5.262 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.512 -0.264 5.251 1.00 0.00 H new ATOM 163 N PHE A 12 5.654 -3.203 0.534 1.00 0.00 N ATOM 164 CA PHE A 12 6.786 -4.020 0.110 1.00 0.00 C ATOM 165 C PHE A 12 7.704 -3.243 -0.827 1.00 0.00 C ATOM 166 O PHE A 12 8.919 -3.450 -0.830 1.00 0.00 O ATOM 167 CB PHE A 12 6.298 -5.300 -0.577 1.00 0.00 C ATOM 168 CG PHE A 12 5.534 -6.224 0.332 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.348 -5.819 0.927 1.00 0.00 C ATOM 170 CD2 PHE A 12 6.005 -7.500 0.591 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.649 -6.671 1.761 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.312 -8.356 1.425 1.00 0.00 C ATOM 173 CZ PHE A 12 4.133 -7.941 2.011 1.00 0.00 C ATOM 0 H PHE A 12 4.786 -3.391 0.032 1.00 0.00 H new ATOM 0 HA PHE A 12 7.354 -4.290 1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.663 -5.029 -1.421 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.157 -5.834 -0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.967 -4.827 0.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.926 -7.831 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.726 -6.345 2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.692 -9.348 1.618 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.590 -8.608 2.664 1.00 0.00 H new ATOM 183 N GLY A 13 7.123 -2.351 -1.621 1.00 0.00 N ATOM 184 CA GLY A 13 7.911 -1.559 -2.548 1.00 0.00 C ATOM 185 C GLY A 13 7.536 -1.814 -3.998 1.00 0.00 C ATOM 186 O GLY A 13 7.969 -2.804 -4.585 1.00 0.00 O ATOM 0 H GLY A 13 6.121 -2.162 -1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.776 -0.501 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.968 -1.783 -2.405 1.00 0.00 H new ATOM 190 N PRO A 14 6.725 -0.929 -4.606 1.00 0.00 N ATOM 191 CA PRO A 14 6.299 -1.079 -6.002 1.00 0.00 C ATOM 192 C PRO A 14 7.471 -0.995 -6.974 1.00 0.00 C ATOM 193 O PRO A 14 7.844 0.092 -7.418 1.00 0.00 O ATOM 194 CB PRO A 14 5.337 0.099 -6.223 1.00 0.00 C ATOM 195 CG PRO A 14 4.967 0.564 -4.855 1.00 0.00 C ATOM 196 CD PRO A 14 6.157 0.278 -3.988 1.00 0.00 C ATOM 0 HA PRO A 14 5.843 -2.053 -6.181 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.814 0.895 -6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.456 -0.212 -6.785 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.730 1.628 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.083 0.041 -4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.867 1.105 -3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.870 0.105 -2.951 1.00 0.00 H new ATOM 204 N ALA A 15 8.049 -2.145 -7.301 1.00 0.00 N ATOM 205 CA ALA A 15 9.179 -2.199 -8.219 1.00 0.00 C ATOM 206 C ALA A 15 9.147 -3.475 -9.056 1.00 0.00 C ATOM 207 O ALA A 15 9.926 -4.399 -8.827 1.00 0.00 O ATOM 208 CB ALA A 15 10.487 -2.102 -7.450 1.00 0.00 C ATOM 0 H ALA A 15 7.753 -3.053 -6.943 1.00 0.00 H new ATOM 0 HA ALA A 15 9.105 -1.349 -8.898 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.323 -2.144 -8.148 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.518 -1.160 -6.902 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.559 -2.933 -6.748 1.00 0.00 H new ATOM 214 N ALA A 16 8.241 -3.517 -10.027 1.00 0.00 N ATOM 215 CA ALA A 16 8.107 -4.678 -10.898 1.00 0.00 C ATOM 216 C ALA A 16 7.798 -5.936 -10.093 1.00 0.00 C ATOM 217 O ALA A 16 7.596 -5.817 -8.866 1.00 0.00 O ATOM 218 CB ALA A 16 9.375 -4.871 -11.716 1.00 0.00 C ATOM 219 OXT ALA A 16 7.762 -7.030 -10.695 1.00 0.00 O ATOM 0 H ALA A 16 7.588 -2.760 -10.230 1.00 0.00 H new ATOM 0 HA ALA A 16 7.273 -4.499 -11.576 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.262 -5.741 -12.362 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.552 -3.986 -12.327 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.221 -5.024 -11.046 1.00 0.00 H new TER 225 ALA A 16