USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ -113:sc= 0.0786 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.860 6.184 1.829 1.00 0.00 N ATOM 2 CA GLU A 1 -5.100 5.478 2.247 1.00 0.00 C ATOM 3 C GLU A 1 -5.787 4.817 1.056 1.00 0.00 C ATOM 4 O GLU A 1 -5.398 5.028 -0.092 1.00 0.00 O ATOM 5 CB GLU A 1 -6.039 6.494 2.901 1.00 0.00 C ATOM 6 CG GLU A 1 -5.843 6.624 4.403 1.00 0.00 C ATOM 7 CD GLU A 1 -6.384 5.432 5.167 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.622 5.261 5.203 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.571 4.671 5.731 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.033 5.703 2.237 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.789 6.176 0.791 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.890 7.167 2.166 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.843 4.690 2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.886 7.469 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.071 6.204 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.781 6.737 4.619 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.338 7.530 4.753 1.00 0.00 H new ATOM 18 N GLU A 2 -6.809 4.016 1.340 1.00 0.00 N ATOM 19 CA GLU A 2 -7.553 3.323 0.293 1.00 0.00 C ATOM 20 C GLU A 2 -6.635 2.424 -0.530 1.00 0.00 C ATOM 21 O GLU A 2 -6.904 2.153 -1.700 1.00 0.00 O ATOM 22 CB GLU A 2 -8.248 4.332 -0.622 1.00 0.00 C ATOM 23 CG GLU A 2 -9.573 3.837 -1.178 1.00 0.00 C ATOM 24 CD GLU A 2 -9.887 4.419 -2.544 1.00 0.00 C ATOM 25 OE1 GLU A 2 -9.294 5.461 -2.895 1.00 0.00 O ATOM 26 OE2 GLU A 2 -10.724 3.833 -3.261 1.00 0.00 O ATOM 0 H GLU A 2 -7.141 3.830 2.286 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.305 2.698 0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.418 5.255 -0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.584 4.576 -1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.550 2.749 -1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.373 4.096 -0.484 1.00 0.00 H new ATOM 33 N LEU A 3 -5.552 1.964 0.087 1.00 0.00 N ATOM 34 CA LEU A 3 -4.598 1.095 -0.591 1.00 0.00 C ATOM 35 C LEU A 3 -4.165 -0.054 0.317 1.00 0.00 C ATOM 36 O LEU A 3 -3.935 0.144 1.512 1.00 0.00 O ATOM 37 CB LEU A 3 -3.374 1.897 -1.032 1.00 0.00 C ATOM 38 CG LEU A 3 -2.507 1.224 -2.096 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.203 1.255 -3.448 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.147 1.899 -2.179 1.00 0.00 C ATOM 0 H LEU A 3 -5.313 2.179 1.055 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.088 0.675 -1.470 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.709 2.861 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.757 2.099 -0.157 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.357 0.183 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.572 0.772 -4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.154 0.726 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.383 2.289 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.543 1.407 -2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.277 2.949 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.645 1.825 -1.214 1.00 0.00 H new ATOM 52 N PRO A 4 -4.044 -1.275 -0.235 1.00 0.00 N ATOM 53 CA PRO A 4 -3.633 -2.454 0.530 1.00 0.00 C ATOM 54 C PRO A 4 -2.397 -2.189 1.385 1.00 0.00 C ATOM 55 O PRO A 4 -2.191 -2.835 2.414 1.00 0.00 O ATOM 56 CB PRO A 4 -3.329 -3.509 -0.549 1.00 0.00 C ATOM 57 CG PRO A 4 -3.393 -2.788 -1.858 1.00 0.00 C ATOM 58 CD PRO A 4 -4.291 -1.607 -1.641 1.00 0.00 C ATOM 0 HA PRO A 4 -4.405 -2.766 1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.345 -3.952 -0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.054 -4.322 -0.515 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.400 -2.469 -2.176 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.785 -3.437 -2.641 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.040 -0.779 -2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.337 -1.854 -1.822 1.00 0.00 H new ATOM 66 N TRP A 5 -1.578 -1.233 0.959 1.00 0.00 N ATOM 67 CA TRP A 5 -0.364 -0.881 1.688 1.00 0.00 C ATOM 68 C TRP A 5 -0.243 0.633 1.840 1.00 0.00 C ATOM 69 O TRP A 5 -0.856 1.392 1.089 1.00 0.00 O ATOM 70 CB TRP A 5 0.866 -1.432 0.964 1.00 0.00 C ATOM 71 CG TRP A 5 0.974 -0.963 -0.454 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.472 0.227 -0.886 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.573 -1.678 -1.623 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.403 0.300 -2.257 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.853 -0.860 -2.734 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.002 -2.928 -1.836 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.582 -1.259 -4.039 1.00 0.00 C ATOM 78 CZ3 TRP A 5 -0.271 -3.328 -3.130 1.00 0.00 C ATOM 79 CH2 TRP A 5 0.020 -2.495 -4.219 1.00 0.00 C ATOM 0 H TRP A 5 -1.733 -0.687 0.111 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.422 -1.325 2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.763 -1.135 1.508 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.830 -2.521 0.978 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.865 1.002 -0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.711 1.089 -2.826 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.225 -3.576 -1.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.806 -0.618 -4.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.715 -4.297 -3.305 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.203 -2.834 -5.220 1.00 0.00 H new ATOM 90 N ASP A 6 0.551 1.064 2.815 1.00 0.00 N ATOM 91 CA ASP A 6 0.750 2.488 3.063 1.00 0.00 C ATOM 92 C ASP A 6 1.634 3.108 1.985 1.00 0.00 C ATOM 93 O ASP A 6 1.181 3.942 1.200 1.00 0.00 O ATOM 94 CB ASP A 6 1.378 2.707 4.442 1.00 0.00 C ATOM 95 CG ASP A 6 0.769 3.888 5.173 1.00 0.00 C ATOM 96 OD1 ASP A 6 -0.400 4.221 4.893 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.464 4.477 6.028 1.00 0.00 O ATOM 0 H ASP A 6 1.066 0.449 3.445 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.225 2.975 3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.252 1.807 5.043 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.450 2.867 4.329 1.00 0.00 H new ATOM 102 N GLU A 7 2.896 2.691 1.951 1.00 0.00 N ATOM 103 CA GLU A 7 3.844 3.202 0.968 1.00 0.00 C ATOM 104 C GLU A 7 4.016 2.212 -0.181 1.00 0.00 C ATOM 105 O GLU A 7 4.140 1.008 0.042 1.00 0.00 O ATOM 106 CB GLU A 7 5.198 3.477 1.627 1.00 0.00 C ATOM 107 CG GLU A 7 5.851 2.237 2.215 1.00 0.00 C ATOM 108 CD GLU A 7 6.961 1.690 1.339 1.00 0.00 C ATOM 109 OE1 GLU A 7 7.637 2.496 0.665 1.00 0.00 O ATOM 110 OE2 GLU A 7 7.152 0.456 1.326 1.00 0.00 O ATOM 0 H GLU A 7 3.285 2.001 2.593 1.00 0.00 H new ATOM 0 HA GLU A 7 3.449 4.135 0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.869 3.916 0.889 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.065 4.217 2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.254 2.476 3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.094 1.466 2.359 1.00 0.00 H new ATOM 117 N LEU A 8 4.020 2.726 -1.406 1.00 0.00 N ATOM 118 CA LEU A 8 4.177 1.881 -2.584 1.00 0.00 C ATOM 119 C LEU A 8 5.653 1.669 -2.910 1.00 0.00 C ATOM 120 O LEU A 8 6.090 1.897 -4.040 1.00 0.00 O ATOM 121 CB LEU A 8 3.457 2.502 -3.784 1.00 0.00 C ATOM 122 CG LEU A 8 3.018 1.506 -4.861 1.00 0.00 C ATOM 123 CD1 LEU A 8 1.622 1.842 -5.362 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.013 1.491 -6.016 1.00 0.00 C ATOM 0 H LEU A 8 3.917 3.720 -1.609 1.00 0.00 H new ATOM 0 HA LEU A 8 3.731 0.911 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.578 3.036 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.115 3.241 -4.241 1.00 0.00 H new ATOM 0 HG LEU A 8 2.993 0.511 -4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.327 1.123 -6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.917 1.798 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.620 2.846 -5.787 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.683 0.777 -6.771 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.072 2.485 -6.458 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.996 1.200 -5.646 1.00 0.00 H new ATOM 136 N ASP A 9 6.417 1.234 -1.914 1.00 0.00 N ATOM 137 CA ASP A 9 7.845 0.990 -2.093 1.00 0.00 C ATOM 138 C ASP A 9 8.550 2.241 -2.609 1.00 0.00 C ATOM 139 O ASP A 9 9.267 2.195 -3.611 1.00 0.00 O ATOM 140 CB ASP A 9 8.064 -0.175 -3.059 1.00 0.00 C ATOM 141 CG ASP A 9 9.531 -0.527 -3.217 1.00 0.00 C ATOM 142 OD1 ASP A 9 10.327 -0.169 -2.325 1.00 0.00 O ATOM 143 OD2 ASP A 9 9.884 -1.160 -4.234 1.00 0.00 O ATOM 0 H ASP A 9 6.072 1.043 -0.973 1.00 0.00 H new ATOM 0 HA ASP A 9 8.272 0.732 -1.124 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.520 -1.049 -2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.648 0.081 -4.033 1.00 0.00 H new ATOM 148 N LEU A 10 8.344 3.357 -1.919 1.00 0.00 N ATOM 149 CA LEU A 10 8.960 4.621 -2.309 1.00 0.00 C ATOM 150 C LEU A 10 8.489 5.047 -3.695 1.00 0.00 C ATOM 151 O LEU A 10 9.283 5.503 -4.519 1.00 0.00 O ATOM 152 CB LEU A 10 10.485 4.497 -2.289 1.00 0.00 C ATOM 153 CG LEU A 10 11.237 5.798 -2.002 1.00 0.00 C ATOM 154 CD1 LEU A 10 11.520 5.934 -0.514 1.00 0.00 C ATOM 155 CD2 LEU A 10 12.532 5.853 -2.799 1.00 0.00 C ATOM 0 H LEU A 10 7.756 3.413 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 10 8.657 5.383 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.764 3.760 -1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.815 4.109 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 10 10.608 6.633 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.055 6.865 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.579 5.941 0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.129 5.093 -0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.053 6.785 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.165 5.010 -2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.306 5.803 -3.864 1.00 0.00 H new ATOM 167 N GLY A 11 7.194 4.893 -3.948 1.00 0.00 N ATOM 168 CA GLY A 11 6.640 5.267 -5.237 1.00 0.00 C ATOM 169 C GLY A 11 5.125 5.284 -5.235 1.00 0.00 C ATOM 170 O GLY A 11 4.540 5.982 -4.382 1.00 0.00 O ATOM 171 OXT GLY A 11 4.522 4.600 -6.089 1.00 0.00 O ATOM 0 H GLY A 11 6.518 4.516 -3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.011 6.253 -5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.991 4.568 -5.996 1.00 0.00 H new TER 175 GLY A 11