USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 90 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 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -91:sc= 0.375 (180deg=0) USER MOD Single : A 7 CYS SG : rot 2:sc= -0.0403 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -159:sc= 0.0356 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.393 1.809 -3.645 1.00 0.00 N ATOM 2 CA CYS A 1 -1.686 2.374 -3.930 1.00 0.00 C ATOM 3 C CYS A 1 -2.593 1.293 -4.438 1.00 0.00 C ATOM 4 O CYS A 1 -2.905 1.222 -5.627 1.00 0.00 O ATOM 5 CB CYS A 1 -1.617 3.560 -4.931 1.00 0.00 C ATOM 6 SG CYS A 1 -3.057 4.664 -4.808 1.00 0.00 S ATOM 0 H3 CYS A 1 -0.362 1.497 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.085 2.787 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.708 4.133 -4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.549 3.170 -5.947 1.00 0.00 H new ATOM 11 N VAL A 2 -3.056 0.434 -3.506 1.00 0.00 N ATOM 12 CA VAL A 2 -4.111 -0.522 -3.736 1.00 0.00 C ATOM 13 C VAL A 2 -5.100 -0.251 -2.632 1.00 0.00 C ATOM 14 O VAL A 2 -5.012 0.774 -1.955 1.00 0.00 O ATOM 15 CB VAL A 2 -3.646 -1.979 -3.743 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.813 -2.226 -5.017 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.840 -2.305 -2.470 1.00 0.00 C ATOM 0 H VAL A 2 -2.685 0.401 -2.557 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.536 -0.399 -4.732 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.512 -2.642 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.474 -3.262 -5.035 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.426 -2.029 -5.896 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.949 -1.562 -5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.520 -3.347 -2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.964 -1.658 -2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.465 -2.141 -1.592 1.00 0.00 H new ATOM 27 N TRP A 3 -6.084 -1.159 -2.439 1.00 0.00 N ATOM 28 CA TRP A 3 -7.064 -1.047 -1.391 1.00 0.00 C ATOM 29 C TRP A 3 -7.059 -2.359 -0.663 1.00 0.00 C ATOM 30 O TRP A 3 -6.950 -3.422 -1.272 1.00 0.00 O ATOM 31 CB TRP A 3 -8.489 -0.758 -1.933 1.00 0.00 C ATOM 32 CG TRP A 3 -9.549 -0.555 -0.862 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.644 0.454 0.056 1.00 0.00 C ATOM 34 CD2 TRP A 3 -10.616 -1.474 -0.569 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.716 0.240 0.892 1.00 0.00 N ATOM 36 CE2 TRP A 3 -11.326 -0.942 0.531 1.00 0.00 C ATOM 37 CE3 TRP A 3 -10.988 -2.684 -1.149 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -12.425 -1.610 1.060 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -12.095 -3.357 -0.613 1.00 0.00 C ATOM 40 CH2 TRP A 3 -12.804 -2.827 0.475 1.00 0.00 C ATOM 0 H TRP A 3 -6.201 -1.987 -3.023 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.808 -0.209 -0.743 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.450 0.133 -2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.794 -1.585 -2.574 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -8.973 1.298 0.116 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.010 0.854 1.652 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -10.441 -3.092 -1.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.971 -1.203 1.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.406 -4.297 -1.044 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.655 -3.364 0.868 1.00 0.00 H new ATOM 51 N GLY A 4 -7.193 -2.287 0.681 1.00 0.00 N ATOM 52 CA GLY A 4 -7.353 -3.433 1.539 1.00 0.00 C ATOM 53 C GLY A 4 -6.020 -4.044 1.833 1.00 0.00 C ATOM 54 O GLY A 4 -5.811 -5.231 1.585 1.00 0.00 O ATOM 0 H GLY A 4 -7.190 -1.402 1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.839 -3.136 2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.001 -4.168 1.061 1.00 0.00 H new ATOM 58 N GLY A 5 -5.089 -3.232 2.379 1.00 0.00 N ATOM 59 CA GLY A 5 -3.752 -3.661 2.685 1.00 0.00 C ATOM 60 C GLY A 5 -3.400 -3.156 4.043 1.00 0.00 C ATOM 61 O GLY A 5 -4.124 -2.360 4.640 1.00 0.00 O ATOM 0 H GLY A 5 -5.269 -2.256 2.613 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.685 -4.749 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.051 -3.278 1.943 1.00 0.00 H new ATOM 65 N ASP A 6 -2.253 -3.644 4.562 1.00 0.00 N ATOM 66 CA ASP A 6 -1.786 -3.385 5.901 1.00 0.00 C ATOM 67 C ASP A 6 -0.828 -2.223 5.862 1.00 0.00 C ATOM 68 O ASP A 6 -0.809 -1.398 6.774 1.00 0.00 O ATOM 69 CB ASP A 6 -1.063 -4.639 6.472 1.00 0.00 C ATOM 70 CG ASP A 6 -0.720 -4.487 7.958 1.00 0.00 C ATOM 71 OD1 ASP A 6 -1.669 -4.323 8.770 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.494 -4.535 8.295 1.00 0.00 O ATOM 0 H ASP A 6 -1.623 -4.244 4.029 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.635 -3.151 6.543 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.697 -5.515 6.336 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.148 -4.817 5.907 1.00 0.00 H new ATOM 77 N CYS A 7 0.004 -2.156 4.797 1.00 0.00 N ATOM 78 CA CYS A 7 1.132 -1.258 4.708 1.00 0.00 C ATOM 79 C CYS A 7 0.745 -0.161 3.752 1.00 0.00 C ATOM 80 O CYS A 7 -0.435 0.168 3.659 1.00 0.00 O ATOM 81 CB CYS A 7 2.444 -2.007 4.344 1.00 0.00 C ATOM 82 SG CYS A 7 2.247 -3.225 3.010 1.00 0.00 S ATOM 0 H CYS A 7 -0.109 -2.744 3.971 1.00 0.00 H new ATOM 0 HA CYS A 7 1.364 -0.809 5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.198 -1.277 4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.821 -2.513 5.233 1.00 0.00 H new ATOM 0 HG CYS A 7 1.022 -3.198 2.576 1.00 0.00 H new ATOM 87 N THR A 8 1.727 0.479 3.069 1.00 0.00 N ATOM 88 CA THR A 8 1.501 1.687 2.307 1.00 0.00 C ATOM 89 C THR A 8 2.333 1.553 1.062 1.00 0.00 C ATOM 90 O THR A 8 3.442 1.022 1.121 1.00 0.00 O ATOM 91 CB THR A 8 1.914 2.935 3.087 1.00 0.00 C ATOM 92 OG1 THR A 8 1.253 2.964 4.347 1.00 0.00 O ATOM 93 CG2 THR A 8 1.556 4.229 2.329 1.00 0.00 C ATOM 0 H THR A 8 2.693 0.154 3.045 1.00 0.00 H new ATOM 0 HA THR A 8 0.441 1.804 2.081 1.00 0.00 H new ATOM 0 HB THR A 8 2.995 2.887 3.217 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.525 3.766 4.841 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.866 5.093 2.917 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.069 4.241 1.368 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.479 4.269 2.166 1.00 0.00 H new ATOM 101 N ASP A 9 1.821 2.046 -0.103 1.00 0.00 N ATOM 102 CA ASP A 9 2.606 2.194 -1.313 1.00 0.00 C ATOM 103 C ASP A 9 3.210 3.577 -1.223 1.00 0.00 C ATOM 104 O ASP A 9 4.176 3.786 -0.491 1.00 0.00 O ATOM 105 CB ASP A 9 1.850 1.897 -2.668 1.00 0.00 C ATOM 106 CG ASP A 9 0.462 2.479 -2.836 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.077 3.445 -2.182 1.00 0.00 O ATOM 0 H ASP A 9 0.851 2.345 -0.204 1.00 0.00 H new ATOM 0 HA ASP A 9 3.373 1.421 -1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.470 2.263 -3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.777 0.815 -2.783 1.00 0.00 H new ATOM 112 N PHE A 10 2.606 4.551 -1.933 1.00 0.00 N ATOM 113 CA PHE A 10 2.893 5.958 -1.881 1.00 0.00 C ATOM 114 C PHE A 10 2.066 6.538 -0.773 1.00 0.00 C ATOM 115 O PHE A 10 1.025 5.993 -0.405 1.00 0.00 O ATOM 116 CB PHE A 10 2.470 6.678 -3.182 1.00 0.00 C ATOM 117 CG PHE A 10 3.348 6.231 -4.319 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.643 6.758 -4.465 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.897 5.267 -5.238 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.471 6.333 -5.511 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.724 4.839 -6.285 1.00 0.00 C ATOM 122 CZ PHE A 10 5.011 5.374 -6.421 1.00 0.00 C ATOM 0 H PHE A 10 1.859 4.339 -2.595 1.00 0.00 H new ATOM 0 HA PHE A 10 3.965 6.090 -1.736 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.427 6.458 -3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.547 7.758 -3.053 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.002 7.497 -3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.905 4.853 -5.136 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.464 6.745 -5.616 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.369 4.098 -6.986 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.649 5.046 -7.228 1.00 0.00 H new ATOM 132 N LEU A 11 2.532 7.679 -0.213 1.00 0.00 N ATOM 133 CA LEU A 11 1.906 8.322 0.915 1.00 0.00 C ATOM 134 C LEU A 11 0.750 9.144 0.420 1.00 0.00 C ATOM 135 O LEU A 11 0.915 10.008 -0.441 1.00 0.00 O ATOM 136 CB LEU A 11 2.866 9.261 1.685 1.00 0.00 C ATOM 137 CG LEU A 11 4.168 8.589 2.190 1.00 0.00 C ATOM 138 CD1 LEU A 11 5.098 9.629 2.844 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.908 7.408 3.142 1.00 0.00 C ATOM 0 H LEU A 11 3.362 8.166 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 11 1.589 7.535 1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.133 10.096 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.334 9.679 2.540 1.00 0.00 H new ATOM 0 HG LEU A 11 4.664 8.172 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.006 9.137 3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.357 10.395 2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.589 10.091 3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.859 6.981 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.358 7.759 4.015 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.323 6.647 2.626 1.00 0.00 H new ATOM 151 N GLY A 12 -0.460 8.866 0.960 1.00 0.00 N ATOM 152 CA GLY A 12 -1.658 9.609 0.655 1.00 0.00 C ATOM 153 C GLY A 12 -2.476 8.933 -0.406 1.00 0.00 C ATOM 154 O GLY A 12 -3.654 9.250 -0.566 1.00 0.00 O ATOM 0 H GLY A 12 -0.610 8.107 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.256 9.722 1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.390 10.612 0.323 1.00 0.00 H new ATOM 158 N CYS A 13 -1.870 7.988 -1.171 1.00 0.00 N ATOM 159 CA CYS A 13 -2.515 7.339 -2.286 1.00 0.00 C ATOM 160 C CYS A 13 -3.319 6.181 -1.760 1.00 0.00 C ATOM 161 O CYS A 13 -4.547 6.195 -1.829 1.00 0.00 O ATOM 162 CB CYS A 13 -1.495 6.878 -3.363 1.00 0.00 C ATOM 163 SG CYS A 13 -2.227 6.509 -4.997 1.00 0.00 S ATOM 0 H CYS A 13 -0.914 7.670 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.174 8.052 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.740 7.654 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.981 5.988 -3.000 1.00 0.00 H new ATOM 168 N GLY A 14 -2.642 5.149 -1.206 1.00 0.00 N ATOM 169 CA GLY A 14 -3.355 4.009 -0.687 1.00 0.00 C ATOM 170 C GLY A 14 -2.401 3.123 0.041 1.00 0.00 C ATOM 171 O GLY A 14 -1.302 3.536 0.406 1.00 0.00 O ATOM 0 H GLY A 14 -1.627 5.101 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.150 4.336 -0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.830 3.461 -1.501 1.00 0.00 H new ATOM 175 N THR A 15 -2.826 1.860 0.280 1.00 0.00 N ATOM 176 CA THR A 15 -2.133 0.864 1.017 1.00 0.00 C ATOM 177 C THR A 15 -1.250 0.082 0.077 1.00 0.00 C ATOM 178 O THR A 15 -1.158 0.400 -1.103 1.00 0.00 O ATOM 179 CB THR A 15 -3.155 -0.049 1.673 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.115 -0.551 0.746 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.878 0.720 2.798 1.00 0.00 C ATOM 0 H THR A 15 -3.722 1.523 -0.074 1.00 0.00 H new ATOM 0 HA THR A 15 -1.509 1.317 1.787 1.00 0.00 H new ATOM 0 HB THR A 15 -2.617 -0.906 2.077 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.916 -0.842 1.230 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.612 0.068 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.151 1.047 3.541 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.383 1.590 2.378 1.00 0.00 H new ATOM 189 N ALA A 16 -0.578 -0.971 0.588 1.00 0.00 N ATOM 190 CA ALA A 16 0.142 -1.904 -0.235 1.00 0.00 C ATOM 191 C ALA A 16 -0.132 -3.256 0.334 1.00 0.00 C ATOM 192 O ALA A 16 -0.586 -3.391 1.469 1.00 0.00 O ATOM 193 CB ALA A 16 1.662 -1.663 -0.284 1.00 0.00 C ATOM 0 H ALA A 16 -0.533 -1.179 1.586 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.196 -1.792 -1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.128 -2.410 -0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.860 -0.668 -0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.075 -1.740 0.722 1.00 0.00 H new