USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 179:sc= -0.228 (180deg=-0.231) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.542 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0796 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.753 0.671 3.246 1.00 0.00 N ATOM 2 CA GLY A 1 -7.901 0.517 4.393 1.00 0.00 C ATOM 3 C GLY A 1 -6.647 -0.253 4.100 1.00 0.00 C ATOM 4 O GLY A 1 -5.722 -0.279 4.925 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.609 1.196 3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.634 1.503 4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.455 0.010 5.183 1.00 0.00 H new ATOM 8 N ARG A 2 -6.598 -0.879 2.939 1.00 0.00 N ATOM 9 CA ARG A 2 -5.441 -1.663 2.562 1.00 0.00 C ATOM 10 C ARG A 2 -4.251 -0.779 2.283 1.00 0.00 C ATOM 11 O ARG A 2 -4.371 0.262 1.664 1.00 0.00 O ATOM 12 CB ARG A 2 -5.717 -2.542 1.345 1.00 0.00 C ATOM 13 CG ARG A 2 -6.758 -3.622 1.558 1.00 0.00 C ATOM 14 CD ARG A 2 -6.353 -4.603 2.646 1.00 0.00 C ATOM 15 NE ARG A 2 -5.091 -5.288 2.342 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.680 -6.423 2.910 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.437 -7.026 3.830 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.517 -6.952 2.548 1.00 0.00 N ATOM 0 H ARG A 2 -7.344 -0.859 2.244 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.217 -2.311 3.409 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.039 -1.905 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.784 -3.014 1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.709 -3.160 1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.915 -4.162 0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.256 -4.071 3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.143 -5.343 2.776 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.481 -4.864 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.332 -6.619 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.120 -7.894 4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.945 -6.491 1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.196 -7.820 2.978 1.00 0.00 H new ATOM 32 N ALA A 3 -3.136 -1.186 2.756 1.00 0.00 N ATOM 33 CA ALA A 3 -1.902 -0.501 2.549 1.00 0.00 C ATOM 34 C ALA A 3 -0.869 -1.504 2.159 1.00 0.00 C ATOM 35 O ALA A 3 -0.834 -2.611 2.715 1.00 0.00 O ATOM 36 CB ALA A 3 -1.497 0.272 3.811 1.00 0.00 C ATOM 0 H ALA A 3 -3.045 -2.032 3.318 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.005 0.233 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.553 0.788 3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.270 1.001 4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.380 -0.424 4.642 1.00 0.00 H new ATOM 41 N THR A 4 -0.102 -1.189 1.164 1.00 0.00 N ATOM 42 CA THR A 4 0.933 -2.068 0.725 1.00 0.00 C ATOM 43 C THR A 4 2.070 -2.016 1.736 1.00 0.00 C ATOM 44 O THR A 4 2.328 -0.972 2.350 1.00 0.00 O ATOM 45 CB THR A 4 1.467 -1.638 -0.635 1.00 0.00 C ATOM 46 OG1 THR A 4 0.429 -0.966 -1.367 1.00 0.00 O ATOM 47 CG2 THR A 4 1.886 -2.852 -1.427 1.00 0.00 C ATOM 0 H THR A 4 -0.175 -0.320 0.636 1.00 0.00 H new ATOM 0 HA THR A 4 0.530 -3.077 0.640 1.00 0.00 H new ATOM 0 HB THR A 4 2.319 -0.975 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.773 -0.688 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.267 -2.539 -2.399 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.667 -3.387 -0.887 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.027 -3.508 -1.568 1.00 0.00 H new ATOM 55 N LYS A 5 2.714 -3.115 1.914 1.00 0.00 N ATOM 56 CA LYS A 5 3.792 -3.230 2.856 1.00 0.00 C ATOM 57 C LYS A 5 5.101 -2.986 2.128 1.00 0.00 C ATOM 58 O LYS A 5 6.020 -2.373 2.659 1.00 0.00 O ATOM 59 CB LYS A 5 3.755 -4.625 3.471 1.00 0.00 C ATOM 60 CG LYS A 5 4.779 -4.893 4.560 1.00 0.00 C ATOM 61 CD LYS A 5 4.589 -6.289 5.148 1.00 0.00 C ATOM 62 CE LYS A 5 4.771 -7.373 4.087 1.00 0.00 C ATOM 63 NZ LYS A 5 4.498 -8.718 4.616 1.00 0.00 N ATOM 0 H LYS A 5 2.511 -3.976 1.407 1.00 0.00 H new ATOM 0 HA LYS A 5 3.696 -2.495 3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.760 -4.794 3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.898 -5.356 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.785 -4.799 4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.684 -4.145 5.347 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.304 -6.445 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.593 -6.369 5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.106 -7.173 3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.790 -7.335 3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.634 -9.422 3.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.149 -8.921 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.517 -8.763 4.960 1.00 0.00 H new ATOM 77 N SER A 6 5.157 -3.443 0.902 1.00 0.00 N ATOM 78 CA SER A 6 6.306 -3.267 0.070 1.00 0.00 C ATOM 79 C SER A 6 6.384 -1.824 -0.440 1.00 0.00 C ATOM 80 O SER A 6 5.353 -1.185 -0.684 1.00 0.00 O ATOM 81 CB SER A 6 6.252 -4.287 -1.070 1.00 0.00 C ATOM 82 OG SER A 6 4.934 -4.374 -1.614 1.00 0.00 O ATOM 0 H SER A 6 4.395 -3.952 0.455 1.00 0.00 H new ATOM 0 HA SER A 6 7.217 -3.443 0.643 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.955 -4.001 -1.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.564 -5.265 -0.703 1.00 0.00 H new ATOM 0 HG SER A 6 4.923 -5.030 -2.342 1.00 0.00 H new ATOM 88 N ILE A 7 7.589 -1.304 -0.548 1.00 0.00 N ATOM 89 CA ILE A 7 7.785 0.057 -1.002 1.00 0.00 C ATOM 90 C ILE A 7 7.754 0.125 -2.534 1.00 0.00 C ATOM 91 O ILE A 7 8.322 -0.749 -3.207 1.00 0.00 O ATOM 92 CB ILE A 7 9.108 0.680 -0.449 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.334 -0.189 -0.816 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.012 0.867 1.065 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.665 0.380 -0.362 1.00 0.00 C ATOM 0 H ILE A 7 8.450 -1.805 -0.327 1.00 0.00 H new ATOM 0 HA ILE A 7 6.961 0.650 -0.606 1.00 0.00 H new ATOM 0 HB ILE A 7 9.244 1.656 -0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.207 -1.178 -0.377 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.359 -0.321 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.940 1.302 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.181 1.532 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.847 -0.099 1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.469 -0.293 -0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.819 1.356 -0.822 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.664 0.486 0.723 1.00 0.00 H new ATOM 107 N PRO A 8 7.113 1.144 -3.120 1.00 0.00 N ATOM 108 CA PRO A 8 6.446 2.218 -2.378 1.00 0.00 C ATOM 109 C PRO A 8 5.049 1.808 -1.881 1.00 0.00 C ATOM 110 O PRO A 8 4.273 1.184 -2.622 1.00 0.00 O ATOM 111 CB PRO A 8 6.343 3.333 -3.416 1.00 0.00 C ATOM 112 CG PRO A 8 6.235 2.632 -4.724 1.00 0.00 C ATOM 113 CD PRO A 8 6.983 1.331 -4.580 1.00 0.00 C ATOM 0 HA PRO A 8 6.990 2.499 -1.476 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.473 3.964 -3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.219 3.982 -3.387 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.191 2.452 -4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.661 3.237 -5.524 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.439 0.506 -5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.959 1.378 -5.063 1.00 0.00 H new ATOM 121 N PRO A 9 4.709 2.143 -0.631 1.00 0.00 N ATOM 122 CA PRO A 9 3.427 1.769 -0.053 1.00 0.00 C ATOM 123 C PRO A 9 2.267 2.561 -0.664 1.00 0.00 C ATOM 124 O PRO A 9 2.323 3.787 -0.782 1.00 0.00 O ATOM 125 CB PRO A 9 3.588 2.103 1.435 1.00 0.00 C ATOM 126 CG PRO A 9 4.626 3.172 1.480 1.00 0.00 C ATOM 127 CD PRO A 9 5.542 2.921 0.314 1.00 0.00 C ATOM 0 HA PRO A 9 3.186 0.722 -0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.648 2.447 1.866 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.898 1.227 2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.170 4.160 1.411 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.176 3.140 2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.887 3.854 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.430 2.365 0.616 1.00 0.00 H new ATOM 135 N ARG A 10 1.253 1.863 -1.098 1.00 0.00 N ATOM 136 CA ARG A 10 0.072 2.497 -1.627 1.00 0.00 C ATOM 137 C ARG A 10 -1.012 2.267 -0.626 1.00 0.00 C ATOM 138 O ARG A 10 -1.049 1.200 -0.002 1.00 0.00 O ATOM 139 CB ARG A 10 -0.349 1.855 -2.946 1.00 0.00 C ATOM 140 CG ARG A 10 0.743 1.758 -3.978 1.00 0.00 C ATOM 141 CD ARG A 10 0.230 1.100 -5.238 1.00 0.00 C ATOM 142 NE ARG A 10 1.309 0.825 -6.173 1.00 0.00 N ATOM 143 CZ ARG A 10 1.169 0.571 -7.469 1.00 0.00 C ATOM 144 NH1 ARG A 10 -0.031 0.592 -8.035 1.00 0.00 N ATOM 145 NH2 ARG A 10 2.235 0.275 -8.193 1.00 0.00 N ATOM 0 H ARG A 10 1.220 0.844 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 10 0.262 3.555 -1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.727 0.853 -2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.176 2.428 -3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.121 2.754 -4.210 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.579 1.185 -3.577 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.278 0.170 -4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.508 1.746 -5.713 1.00 0.00 H new ATOM 0 HE ARG A 10 2.258 0.827 -5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.856 0.805 -7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.129 0.396 -9.031 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.156 0.243 -7.755 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.137 0.079 -9.189 1.00 0.00 H new ATOM 159 N ALA A 11 -1.862 3.223 -0.421 1.00 0.00 N ATOM 160 CA ALA A 11 -2.923 3.027 0.513 1.00 0.00 C ATOM 161 C ALA A 11 -4.246 3.218 -0.144 1.00 0.00 C ATOM 162 O ALA A 11 -4.497 4.209 -0.825 1.00 0.00 O ATOM 163 CB ALA A 11 -2.764 3.821 1.819 1.00 0.00 C ATOM 0 H ALA A 11 -1.843 4.134 -0.880 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.868 1.988 0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.611 3.617 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.841 3.523 2.316 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.728 4.887 1.595 1.00 0.00 H new ATOM 168 N PHE A 12 -5.056 2.249 0.034 1.00 0.00 N ATOM 169 CA PHE A 12 -6.308 2.126 -0.616 1.00 0.00 C ATOM 170 C PHE A 12 -7.419 2.589 0.316 1.00 0.00 C ATOM 171 O PHE A 12 -7.315 2.418 1.535 1.00 0.00 O ATOM 172 CB PHE A 12 -6.497 0.656 -1.023 1.00 0.00 C ATOM 173 CG PHE A 12 -5.444 0.139 -1.987 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.185 -0.281 -1.540 1.00 0.00 C ATOM 175 CD2 PHE A 12 -5.710 0.078 -3.340 1.00 0.00 C ATOM 176 CE1 PHE A 12 -3.239 -0.737 -2.424 1.00 0.00 C ATOM 177 CE2 PHE A 12 -4.759 -0.384 -4.226 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.524 -0.789 -3.767 1.00 0.00 C ATOM 0 H PHE A 12 -4.857 1.477 0.670 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.343 2.751 -1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.487 0.038 -0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.480 0.540 -1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.955 -0.246 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.674 0.396 -3.709 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.272 -1.055 -2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.983 -0.428 -5.282 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.780 -1.147 -4.463 1.00 0.00 H new ATOM 188 N PRO A 13 -8.507 3.155 -0.246 1.00 0.00 N ATOM 189 CA PRO A 13 -9.629 3.725 0.535 1.00 0.00 C ATOM 190 C PRO A 13 -10.342 2.714 1.438 1.00 0.00 C ATOM 191 O PRO A 13 -11.051 3.092 2.380 1.00 0.00 O ATOM 192 CB PRO A 13 -10.590 4.239 -0.541 1.00 0.00 C ATOM 193 CG PRO A 13 -10.217 3.490 -1.767 1.00 0.00 C ATOM 194 CD PRO A 13 -8.737 3.310 -1.694 1.00 0.00 C ATOM 0 HA PRO A 13 -9.268 4.488 1.224 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.628 4.055 -0.265 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.484 5.314 -0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.727 2.528 -1.809 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.501 4.040 -2.664 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.406 2.435 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -8.203 4.169 -2.100 1.00 0.00 H new ATOM 202 N ASP A 14 -10.153 1.440 1.171 1.00 0.00 N ATOM 203 CA ASP A 14 -10.789 0.407 1.968 1.00 0.00 C ATOM 204 C ASP A 14 -9.938 0.087 3.194 1.00 0.00 C ATOM 205 O ASP A 14 -10.350 -0.658 4.084 1.00 0.00 O ATOM 206 CB ASP A 14 -11.076 -0.858 1.141 1.00 0.00 C ATOM 207 CG ASP A 14 -9.852 -1.678 0.802 1.00 0.00 C ATOM 208 OD1 ASP A 14 -8.885 -1.135 0.212 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.867 -2.894 1.072 1.00 0.00 O ATOM 0 H ASP A 14 -9.567 1.093 0.412 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.753 0.788 2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.777 -1.485 1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.570 -0.566 0.214 1.00 0.00 H new