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 180:sc= -0.457 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= 0.036 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.530 1.948 -3.765 1.00 0.00 N ATOM 2 CA CYS A 1 -1.811 2.558 -4.017 1.00 0.00 C ATOM 3 C CYS A 1 -2.756 1.530 -4.561 1.00 0.00 C ATOM 4 O CYS A 1 -3.110 1.535 -5.739 1.00 0.00 O ATOM 5 CB CYS A 1 -1.720 3.786 -4.964 1.00 0.00 C ATOM 6 SG CYS A 1 -3.133 4.917 -4.777 1.00 0.00 S ATOM 0 H3 CYS A 1 0.126 2.661 -3.387 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.188 2.937 -3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.796 4.328 -4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.669 3.441 -5.997 1.00 0.00 H new ATOM 11 N VAL A 2 -3.210 0.634 -3.662 1.00 0.00 N ATOM 12 CA VAL A 2 -4.335 -0.244 -3.874 1.00 0.00 C ATOM 13 C VAL A 2 -5.224 0.062 -2.697 1.00 0.00 C ATOM 14 O VAL A 2 -5.035 1.080 -2.029 1.00 0.00 O ATOM 15 CB VAL A 2 -3.965 -1.724 -3.954 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.237 -1.972 -5.292 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.094 -2.142 -2.752 1.00 0.00 C ATOM 0 H VAL A 2 -2.778 0.512 -2.746 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.811 -0.071 -4.839 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.867 -2.334 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.964 -3.025 -5.368 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.896 -1.707 -6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.336 -1.360 -5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.845 -3.200 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.177 -1.553 -2.745 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.644 -1.969 -1.827 1.00 0.00 H new ATOM 27 N TRP A 3 -6.229 -0.798 -2.414 1.00 0.00 N ATOM 28 CA TRP A 3 -7.053 -0.633 -1.249 1.00 0.00 C ATOM 29 C TRP A 3 -7.258 -2.001 -0.675 1.00 0.00 C ATOM 30 O TRP A 3 -7.352 -2.989 -1.403 1.00 0.00 O ATOM 31 CB TRP A 3 -8.409 0.053 -1.553 1.00 0.00 C ATOM 32 CG TRP A 3 -9.170 0.501 -0.317 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.341 0.015 0.191 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.717 1.517 0.595 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.661 0.668 1.360 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.674 1.594 1.630 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.588 2.334 0.595 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.515 2.490 2.683 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.427 3.233 1.659 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.377 3.310 2.688 1.00 0.00 C ATOM 0 H TRP A 3 -6.469 -1.604 -2.991 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.556 0.031 -0.542 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.231 0.919 -2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.034 -0.637 -2.120 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.931 -0.769 -0.260 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.489 0.496 1.931 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.859 2.276 -0.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.247 2.552 3.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.559 3.875 1.687 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.230 4.011 3.496 1.00 0.00 H new ATOM 51 N GLY A 4 -7.301 -2.073 0.677 1.00 0.00 N ATOM 52 CA GLY A 4 -7.478 -3.297 1.415 1.00 0.00 C ATOM 53 C GLY A 4 -6.150 -3.973 1.554 1.00 0.00 C ATOM 54 O GLY A 4 -5.995 -5.127 1.159 1.00 0.00 O ATOM 0 H GLY A 4 -7.210 -1.252 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.899 -3.087 2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.182 -3.950 0.899 1.00 0.00 H new ATOM 58 N GLY A 5 -5.159 -3.248 2.121 1.00 0.00 N ATOM 59 CA GLY A 5 -3.813 -3.733 2.261 1.00 0.00 C ATOM 60 C GLY A 5 -3.322 -3.438 3.636 1.00 0.00 C ATOM 61 O GLY A 5 -3.961 -2.731 4.415 1.00 0.00 O ATOM 0 H GLY A 5 -5.296 -2.307 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.780 -4.806 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.166 -3.260 1.522 1.00 0.00 H new ATOM 65 N ASP A 6 -2.147 -4.020 3.953 1.00 0.00 N ATOM 66 CA ASP A 6 -1.556 -4.024 5.267 1.00 0.00 C ATOM 67 C ASP A 6 -0.645 -2.840 5.423 1.00 0.00 C ATOM 68 O ASP A 6 -0.595 -2.235 6.493 1.00 0.00 O ATOM 69 CB ASP A 6 -0.698 -5.293 5.502 1.00 0.00 C ATOM 70 CG ASP A 6 -1.570 -6.542 5.361 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.515 -6.701 6.180 1.00 0.00 O ATOM 72 OD2 ASP A 6 -1.306 -7.347 4.429 1.00 0.00 O ATOM 0 H ASP A 6 -1.580 -4.512 3.263 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.376 -3.994 5.985 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.121 -5.327 4.784 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.250 -5.261 6.495 1.00 0.00 H new ATOM 77 N CYS A 7 0.113 -2.504 4.353 1.00 0.00 N ATOM 78 CA CYS A 7 1.181 -1.536 4.402 1.00 0.00 C ATOM 79 C CYS A 7 0.769 -0.380 3.534 1.00 0.00 C ATOM 80 O CYS A 7 -0.409 -0.030 3.512 1.00 0.00 O ATOM 81 CB CYS A 7 2.566 -2.144 4.035 1.00 0.00 C ATOM 82 SG CYS A 7 2.604 -3.072 2.467 1.00 0.00 S ATOM 0 H CYS A 7 -0.019 -2.916 3.429 1.00 0.00 H new ATOM 0 HA CYS A 7 1.331 -1.183 5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.298 -1.338 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.881 -2.807 4.841 1.00 0.00 H new ATOM 0 HG CYS A 7 3.803 -3.530 2.263 1.00 0.00 H new ATOM 87 N THR A 8 1.731 0.276 2.839 1.00 0.00 N ATOM 88 CA THR A 8 1.501 1.519 2.138 1.00 0.00 C ATOM 89 C THR A 8 2.293 1.424 0.860 1.00 0.00 C ATOM 90 O THR A 8 3.392 0.871 0.862 1.00 0.00 O ATOM 91 CB THR A 8 1.959 2.727 2.955 1.00 0.00 C ATOM 92 OG1 THR A 8 1.347 2.709 4.238 1.00 0.00 O ATOM 93 CG2 THR A 8 1.587 4.055 2.266 1.00 0.00 C ATOM 0 H THR A 8 2.690 -0.064 2.762 1.00 0.00 H new ATOM 0 HA THR A 8 0.436 1.663 1.953 1.00 0.00 H new ATOM 0 HB THR A 8 3.043 2.662 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.647 3.486 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.929 4.890 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.063 4.103 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.505 4.112 2.146 1.00 0.00 H new ATOM 101 N ASP A 9 1.759 1.979 -0.266 1.00 0.00 N ATOM 102 CA ASP A 9 2.520 2.179 -1.484 1.00 0.00 C ATOM 103 C ASP A 9 3.148 3.547 -1.335 1.00 0.00 C ATOM 104 O ASP A 9 4.136 3.702 -0.616 1.00 0.00 O ATOM 105 CB ASP A 9 1.737 1.970 -2.839 1.00 0.00 C ATOM 106 CG ASP A 9 0.347 2.564 -2.938 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.008 3.513 -2.240 1.00 0.00 O ATOM 0 H ASP A 9 0.790 2.291 -0.330 1.00 0.00 H new ATOM 0 HA ASP A 9 3.270 1.394 -1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.340 2.388 -3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.659 0.898 -3.022 1.00 0.00 H new ATOM 112 N PHE A 10 2.546 4.567 -1.977 1.00 0.00 N ATOM 113 CA PHE A 10 2.867 5.962 -1.868 1.00 0.00 C ATOM 114 C PHE A 10 2.068 6.515 -0.724 1.00 0.00 C ATOM 115 O PHE A 10 1.023 5.974 -0.362 1.00 0.00 O ATOM 116 CB PHE A 10 2.451 6.751 -3.130 1.00 0.00 C ATOM 117 CG PHE A 10 3.306 6.333 -4.295 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.610 6.837 -4.434 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.823 5.420 -5.250 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.417 6.439 -5.508 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.628 5.020 -6.324 1.00 0.00 C ATOM 122 CZ PHE A 10 4.925 5.530 -6.452 1.00 0.00 C ATOM 0 H PHE A 10 1.774 4.403 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 10 3.944 6.059 -1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.400 6.569 -3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.558 7.821 -2.953 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.994 7.537 -3.707 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.823 5.024 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.418 6.833 -5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.248 4.319 -7.052 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.547 5.222 -7.280 1.00 0.00 H new ATOM 132 N LEU A 11 2.564 7.624 -0.130 1.00 0.00 N ATOM 133 CA LEU A 11 1.962 8.239 1.028 1.00 0.00 C ATOM 134 C LEU A 11 0.823 9.106 0.574 1.00 0.00 C ATOM 135 O LEU A 11 0.999 9.992 -0.259 1.00 0.00 O ATOM 136 CB LEU A 11 2.952 9.129 1.821 1.00 0.00 C ATOM 137 CG LEU A 11 4.242 8.410 2.290 1.00 0.00 C ATOM 138 CD1 LEU A 11 5.202 9.405 2.972 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.961 7.203 3.205 1.00 0.00 C ATOM 0 H LEU A 11 3.401 8.105 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 11 1.632 7.435 1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.233 9.979 1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.438 9.530 2.695 1.00 0.00 H new ATOM 0 HG LEU A 11 4.720 8.012 1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.101 8.880 3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.473 10.191 2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.711 9.849 3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.904 6.742 3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.427 7.537 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.353 6.474 2.669 1.00 0.00 H new ATOM 151 N GLY A 12 -0.388 8.840 1.120 1.00 0.00 N ATOM 152 CA GLY A 12 -1.571 9.622 0.854 1.00 0.00 C ATOM 153 C GLY A 12 -2.417 9.000 -0.219 1.00 0.00 C ATOM 154 O GLY A 12 -3.590 9.347 -0.352 1.00 0.00 O ATOM 0 H GLY A 12 -0.549 8.063 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.156 9.719 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.282 10.629 0.552 1.00 0.00 H new ATOM 158 N CYS A 13 -1.840 8.074 -1.025 1.00 0.00 N ATOM 159 CA CYS A 13 -2.511 7.478 -2.157 1.00 0.00 C ATOM 160 C CYS A 13 -3.332 6.317 -1.662 1.00 0.00 C ATOM 161 O CYS A 13 -4.559 6.355 -1.721 1.00 0.00 O ATOM 162 CB CYS A 13 -1.512 7.037 -3.260 1.00 0.00 C ATOM 163 SG CYS A 13 -2.266 6.750 -4.901 1.00 0.00 S ATOM 0 H CYS A 13 -0.889 7.732 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.161 8.220 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.740 7.800 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.016 6.121 -2.938 1.00 0.00 H new ATOM 168 N GLY A 14 -2.669 5.259 -1.144 1.00 0.00 N ATOM 169 CA GLY A 14 -3.396 4.119 -0.647 1.00 0.00 C ATOM 170 C GLY A 14 -2.443 3.195 0.033 1.00 0.00 C ATOM 171 O GLY A 14 -1.322 3.572 0.370 1.00 0.00 O ATOM 0 H GLY A 14 -1.654 5.190 -1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.170 4.441 0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.898 3.606 -1.467 1.00 0.00 H new ATOM 175 N THR A 15 -2.891 1.937 0.261 1.00 0.00 N ATOM 176 CA THR A 15 -2.190 0.904 0.934 1.00 0.00 C ATOM 177 C THR A 15 -1.380 0.125 -0.073 1.00 0.00 C ATOM 178 O THR A 15 -1.376 0.437 -1.258 1.00 0.00 O ATOM 179 CB THR A 15 -3.202 -0.007 1.607 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.214 -0.452 0.709 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.857 0.738 2.790 1.00 0.00 C ATOM 0 H THR A 15 -3.813 1.634 -0.054 1.00 0.00 H new ATOM 0 HA THR A 15 -1.519 1.321 1.685 1.00 0.00 H new ATOM 0 HB THR A 15 -2.666 -0.888 1.959 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.994 -0.756 1.219 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.584 0.085 3.274 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.090 1.023 3.510 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.361 1.632 2.423 1.00 0.00 H new ATOM 189 N ALA A 16 -0.682 -0.930 0.394 1.00 0.00 N ATOM 190 CA ALA A 16 -0.078 -1.908 -0.467 1.00 0.00 C ATOM 191 C ALA A 16 -0.257 -3.205 0.245 1.00 0.00 C ATOM 192 O ALA A 16 -0.552 -3.234 1.438 1.00 0.00 O ATOM 193 CB ALA A 16 1.413 -1.665 -0.758 1.00 0.00 C ATOM 0 H ALA A 16 -0.534 -1.108 1.387 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.551 -1.873 -1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.788 -2.450 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.536 -0.696 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.973 -1.677 0.177 1.00 0.00 H new