USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 CYS SG : rot 5:sc= -0.0888 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.041 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.267 1.788 -3.781 1.00 0.00 N ATOM 2 CA CYS A 1 -1.485 2.337 -4.334 1.00 0.00 C ATOM 3 C CYS A 1 -2.411 1.194 -4.649 1.00 0.00 C ATOM 4 O CYS A 1 -2.707 0.925 -5.812 1.00 0.00 O ATOM 5 CB CYS A 1 -1.253 3.110 -5.666 1.00 0.00 C ATOM 6 SG CYS A 1 -0.326 4.670 -5.529 1.00 0.00 S ATOM 0 H3 CYS A 1 0.391 2.561 -3.555 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.891 3.031 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.723 2.454 -6.356 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.224 3.325 -6.113 1.00 0.00 H new ATOM 11 N VAL A 2 -2.918 0.503 -3.605 1.00 0.00 N ATOM 12 CA VAL A 2 -4.004 -0.445 -3.734 1.00 0.00 C ATOM 13 C VAL A 2 -4.932 -0.085 -2.604 1.00 0.00 C ATOM 14 O VAL A 2 -4.794 0.983 -2.009 1.00 0.00 O ATOM 15 CB VAL A 2 -3.590 -1.917 -3.683 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.853 -2.278 -4.990 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.716 -2.201 -2.450 1.00 0.00 C ATOM 0 H VAL A 2 -2.571 0.600 -2.651 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.461 -0.368 -4.720 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.479 -2.541 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.554 -3.326 -4.962 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.516 -2.112 -5.839 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.967 -1.651 -5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.435 -3.254 -2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.817 -1.586 -2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.275 -1.964 -1.545 1.00 0.00 H new ATOM 27 N TRP A 3 -5.920 -0.954 -2.289 1.00 0.00 N ATOM 28 CA TRP A 3 -6.791 -0.732 -1.168 1.00 0.00 C ATOM 29 C TRP A 3 -7.009 -2.067 -0.521 1.00 0.00 C ATOM 30 O TRP A 3 -7.079 -3.095 -1.194 1.00 0.00 O ATOM 31 CB TRP A 3 -8.140 -0.078 -1.563 1.00 0.00 C ATOM 32 CG TRP A 3 -8.952 0.426 -0.385 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.133 -0.049 0.109 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.546 1.498 0.486 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.504 0.662 1.229 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.539 1.616 1.482 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.428 2.331 0.481 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.429 2.570 2.489 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.317 3.287 1.500 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.304 3.406 2.488 1.00 0.00 C ATOM 0 H TRP A 3 -6.114 -1.809 -2.811 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.326 -0.024 -0.482 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.944 0.755 -2.238 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.735 -0.804 -2.117 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.696 -0.866 -0.318 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.349 0.509 1.779 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.671 2.242 -0.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.189 2.664 3.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.458 3.942 1.524 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.196 4.153 3.260 1.00 0.00 H new ATOM 51 N GLY A 4 -7.100 -2.059 0.830 1.00 0.00 N ATOM 52 CA GLY A 4 -7.322 -3.236 1.632 1.00 0.00 C ATOM 53 C GLY A 4 -6.007 -3.895 1.907 1.00 0.00 C ATOM 54 O GLY A 4 -5.828 -5.074 1.608 1.00 0.00 O ATOM 0 H GLY A 4 -7.016 -1.206 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.811 -2.967 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.987 -3.926 1.112 1.00 0.00 H new ATOM 58 N GLY A 5 -5.055 -3.130 2.484 1.00 0.00 N ATOM 59 CA GLY A 5 -3.721 -3.603 2.744 1.00 0.00 C ATOM 60 C GLY A 5 -3.299 -3.114 4.087 1.00 0.00 C ATOM 61 O GLY A 5 -3.949 -2.267 4.699 1.00 0.00 O ATOM 0 H GLY A 5 -5.213 -2.165 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.692 -4.692 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.035 -3.243 1.977 1.00 0.00 H new ATOM 65 N ASP A 6 -2.172 -3.678 4.576 1.00 0.00 N ATOM 66 CA ASP A 6 -1.652 -3.459 5.902 1.00 0.00 C ATOM 67 C ASP A 6 -0.682 -2.305 5.903 1.00 0.00 C ATOM 68 O ASP A 6 -0.601 -1.561 6.879 1.00 0.00 O ATOM 69 CB ASP A 6 -0.965 -4.732 6.493 1.00 0.00 C ATOM 70 CG ASP A 6 0.200 -5.272 5.647 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.052 -5.755 4.511 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.358 -5.210 6.138 1.00 0.00 O ATOM 0 H ASP A 6 -1.597 -4.315 4.024 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.503 -3.222 6.540 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.596 -4.501 7.492 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.713 -5.517 6.603 1.00 0.00 H new ATOM 77 N CYS A 7 0.085 -2.151 4.800 1.00 0.00 N ATOM 78 CA CYS A 7 1.202 -1.242 4.704 1.00 0.00 C ATOM 79 C CYS A 7 0.791 -0.155 3.746 1.00 0.00 C ATOM 80 O CYS A 7 -0.396 0.145 3.650 1.00 0.00 O ATOM 81 CB CYS A 7 2.519 -1.980 4.336 1.00 0.00 C ATOM 82 SG CYS A 7 2.316 -3.247 3.047 1.00 0.00 S ATOM 0 H CYS A 7 -0.077 -2.678 3.942 1.00 0.00 H new ATOM 0 HA CYS A 7 1.439 -0.786 5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.253 -1.248 4.000 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.924 -2.449 5.233 1.00 0.00 H new ATOM 0 HG CYS A 7 1.096 -3.218 2.598 1.00 0.00 H new ATOM 87 N THR A 8 1.759 0.505 3.065 1.00 0.00 N ATOM 88 CA THR A 8 1.513 1.708 2.298 1.00 0.00 C ATOM 89 C THR A 8 2.331 1.566 1.042 1.00 0.00 C ATOM 90 O THR A 8 3.437 1.027 1.096 1.00 0.00 O ATOM 91 CB THR A 8 1.936 2.959 3.066 1.00 0.00 C ATOM 92 OG1 THR A 8 1.293 2.995 4.336 1.00 0.00 O ATOM 93 CG2 THR A 8 1.568 4.252 2.312 1.00 0.00 C ATOM 0 H THR A 8 2.732 0.200 3.045 1.00 0.00 H new ATOM 0 HA THR A 8 0.450 1.822 2.085 1.00 0.00 H new ATOM 0 HB THR A 8 3.019 2.908 3.178 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.572 3.800 4.821 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.887 5.116 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.067 4.263 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.489 4.293 2.164 1.00 0.00 H new ATOM 101 N ASP A 9 1.819 2.065 -0.121 1.00 0.00 N ATOM 102 CA ASP A 9 2.620 2.240 -1.317 1.00 0.00 C ATOM 103 C ASP A 9 3.208 3.622 -1.170 1.00 0.00 C ATOM 104 O ASP A 9 4.172 3.803 -0.426 1.00 0.00 O ATOM 105 CB ASP A 9 1.914 1.969 -2.703 1.00 0.00 C ATOM 106 CG ASP A 9 0.506 2.492 -2.919 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.080 3.487 -2.341 1.00 0.00 O ATOM 0 H ASP A 9 0.845 2.348 -0.230 1.00 0.00 H new ATOM 0 HA ASP A 9 3.381 1.462 -1.372 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.547 2.391 -3.484 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.893 0.890 -2.858 1.00 0.00 H new ATOM 112 N PHE A 10 2.593 4.626 -1.823 1.00 0.00 N ATOM 113 CA PHE A 10 2.838 6.027 -1.608 1.00 0.00 C ATOM 114 C PHE A 10 1.824 6.463 -0.592 1.00 0.00 C ATOM 115 O PHE A 10 0.715 5.931 -0.539 1.00 0.00 O ATOM 116 CB PHE A 10 2.615 6.871 -2.883 1.00 0.00 C ATOM 117 CG PHE A 10 3.712 6.584 -3.873 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.936 7.267 -3.793 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.535 5.618 -4.880 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.965 6.995 -4.703 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.562 5.342 -5.790 1.00 0.00 C ATOM 122 CZ PHE A 10 5.778 6.031 -5.703 1.00 0.00 C ATOM 0 H PHE A 10 1.887 4.455 -2.539 1.00 0.00 H new ATOM 0 HA PHE A 10 3.873 6.170 -1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.645 6.638 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.605 7.932 -2.633 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.085 8.009 -3.023 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.599 5.085 -4.952 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.902 7.528 -4.634 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.417 4.598 -6.559 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.571 5.820 -6.406 1.00 0.00 H new ATOM 132 N LEU A 11 2.197 7.446 0.260 1.00 0.00 N ATOM 133 CA LEU A 11 1.348 7.927 1.322 1.00 0.00 C ATOM 134 C LEU A 11 0.442 8.976 0.743 1.00 0.00 C ATOM 135 O LEU A 11 0.903 9.937 0.129 1.00 0.00 O ATOM 136 CB LEU A 11 2.158 8.520 2.501 1.00 0.00 C ATOM 137 CG LEU A 11 1.325 8.956 3.733 1.00 0.00 C ATOM 138 CD1 LEU A 11 0.553 7.784 4.375 1.00 0.00 C ATOM 139 CD2 LEU A 11 2.218 9.657 4.774 1.00 0.00 C ATOM 0 H LEU A 11 3.102 7.915 0.212 1.00 0.00 H new ATOM 0 HA LEU A 11 0.779 7.090 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.891 7.780 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.715 9.383 2.138 1.00 0.00 H new ATOM 0 HG LEU A 11 0.579 9.664 3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.013 8.147 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.132 7.356 3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.258 7.020 4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.613 9.955 5.631 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.000 8.972 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.673 10.540 4.327 1.00 0.00 H new ATOM 151 N GLY A 12 -0.886 8.773 0.912 1.00 0.00 N ATOM 152 CA GLY A 12 -1.906 9.631 0.362 1.00 0.00 C ATOM 153 C GLY A 12 -2.588 8.925 -0.772 1.00 0.00 C ATOM 154 O GLY A 12 -3.725 9.250 -1.111 1.00 0.00 O ATOM 0 H GLY A 12 -1.262 7.990 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.632 9.892 1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.463 10.563 0.012 1.00 0.00 H new ATOM 158 N CYS A 13 -1.896 7.940 -1.395 1.00 0.00 N ATOM 159 CA CYS A 13 -2.384 7.204 -2.534 1.00 0.00 C ATOM 160 C CYS A 13 -3.240 6.075 -2.032 1.00 0.00 C ATOM 161 O CYS A 13 -4.453 6.066 -2.242 1.00 0.00 O ATOM 162 CB CYS A 13 -1.221 6.650 -3.397 1.00 0.00 C ATOM 163 SG CYS A 13 -1.743 6.036 -5.030 1.00 0.00 S ATOM 0 H CYS A 13 -0.966 7.647 -1.095 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.965 7.873 -3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.478 7.435 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.732 5.841 -2.854 1.00 0.00 H new ATOM 168 N GLY A 14 -2.618 5.095 -1.342 1.00 0.00 N ATOM 169 CA GLY A 14 -3.347 3.973 -0.821 1.00 0.00 C ATOM 170 C GLY A 14 -2.399 3.132 -0.036 1.00 0.00 C ATOM 171 O GLY A 14 -1.307 3.568 0.324 1.00 0.00 O ATOM 0 H GLY A 14 -1.617 5.079 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.168 4.312 -0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.787 3.394 -1.633 1.00 0.00 H new ATOM 175 N THR A 15 -2.814 1.875 0.250 1.00 0.00 N ATOM 176 CA THR A 15 -2.104 0.915 1.015 1.00 0.00 C ATOM 177 C THR A 15 -1.208 0.124 0.089 1.00 0.00 C ATOM 178 O THR A 15 -1.086 0.443 -1.090 1.00 0.00 O ATOM 179 CB THR A 15 -3.115 0.010 1.692 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.045 -0.551 0.772 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.878 0.808 2.771 1.00 0.00 C ATOM 0 H THR A 15 -3.710 1.518 -0.083 1.00 0.00 H new ATOM 0 HA THR A 15 -1.485 1.392 1.775 1.00 0.00 H new ATOM 0 HB THR A 15 -2.564 -0.815 2.143 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.842 -0.853 1.256 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.605 0.158 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.173 1.184 3.512 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.396 1.647 2.305 1.00 0.00 H new ATOM 189 N ALA A 16 -0.557 -0.937 0.615 1.00 0.00 N ATOM 190 CA ALA A 16 0.173 -1.879 -0.189 1.00 0.00 C ATOM 191 C ALA A 16 -0.121 -3.224 0.386 1.00 0.00 C ATOM 192 O ALA A 16 -0.543 -3.348 1.537 1.00 0.00 O ATOM 193 CB ALA A 16 1.695 -1.653 -0.215 1.00 0.00 C ATOM 0 H ALA A 16 -0.537 -1.144 1.614 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.145 -1.768 -1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.164 -2.409 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.909 -0.662 -0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.091 -1.728 0.798 1.00 0.00 H new