USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -5.563 -3.877 7.349 1.00 0.00 N ATOM 8 CA CYS A 2 -5.552 -2.421 7.667 1.00 0.00 C ATOM 9 C CYS A 2 -5.218 -1.592 6.419 1.00 0.00 C ATOM 10 O CYS A 2 -4.270 -1.871 5.711 1.00 0.00 O ATOM 11 CB CYS A 2 -4.471 -2.248 8.740 1.00 0.00 C ATOM 12 SG CYS A 2 -2.871 -2.827 8.112 1.00 0.00 S ATOM 0 HA CYS A 2 -6.526 -2.076 8.014 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.399 -1.199 9.029 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.743 -2.807 9.635 1.00 0.00 H new ATOM 17 N ARG A 3 -5.995 -0.576 6.148 1.00 0.00 N ATOM 18 CA ARG A 3 -5.730 0.272 4.951 1.00 0.00 C ATOM 19 C ARG A 3 -5.363 1.697 5.378 1.00 0.00 C ATOM 20 O ARG A 3 -5.807 2.660 4.789 1.00 0.00 O ATOM 21 CB ARG A 3 -7.041 0.271 4.165 1.00 0.00 C ATOM 22 CG ARG A 3 -7.211 -1.075 3.457 1.00 0.00 C ATOM 23 CD ARG A 3 -7.953 -0.868 2.136 1.00 0.00 C ATOM 24 NE ARG A 3 -6.953 -0.237 1.229 1.00 0.00 N ATOM 25 CZ ARG A 3 -7.000 -0.469 -0.055 1.00 0.00 C ATOM 26 NH1 ARG A 3 -7.952 0.053 -0.779 1.00 0.00 N ATOM 27 NH2 ARG A 3 -6.093 -1.222 -0.615 1.00 0.00 N ATOM 0 H ARG A 3 -6.802 -0.298 6.706 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.897 -0.105 4.357 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.880 0.449 4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.040 1.080 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.236 -1.526 3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.765 -1.765 4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.311 -1.815 1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.825 -0.228 2.269 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.232 0.376 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.660 0.643 -0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.988 -0.129 -1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.348 -1.629 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.129 -1.404 -1.618 1.00 0.00 H new ATOM 41 N TRP A 4 -4.559 1.833 6.398 1.00 0.00 N ATOM 42 CA TRP A 4 -4.159 3.199 6.869 1.00 0.00 C ATOM 43 C TRP A 4 -2.646 3.385 6.731 1.00 0.00 C ATOM 44 O TRP A 4 -1.969 3.732 7.678 1.00 0.00 O ATOM 45 CB TRP A 4 -4.563 3.242 8.342 1.00 0.00 C ATOM 46 CG TRP A 4 -5.977 3.720 8.471 1.00 0.00 C ATOM 47 CD1 TRP A 4 -6.523 4.754 7.788 1.00 0.00 C ATOM 48 CD2 TRP A 4 -7.031 3.198 9.328 1.00 0.00 C ATOM 49 NE1 TRP A 4 -7.847 4.892 8.169 1.00 0.00 N ATOM 50 CE2 TRP A 4 -8.207 3.959 9.119 1.00 0.00 C ATOM 51 CE3 TRP A 4 -7.076 2.146 10.256 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -9.388 3.684 9.812 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -8.260 1.866 10.954 1.00 0.00 C ATOM 54 CH2 TRP A 4 -9.413 2.633 10.733 1.00 0.00 C ATOM 0 H TRP A 4 -4.159 1.059 6.929 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.634 3.990 6.288 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.464 2.251 8.784 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.895 3.905 8.892 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.010 5.370 7.065 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.480 5.598 7.793 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -6.194 1.549 10.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -10.273 4.278 9.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.284 1.054 11.666 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -10.321 2.411 11.275 1.00 0.00 H new ATOM 65 N LEU A 5 -2.115 3.165 5.560 1.00 0.00 N ATOM 66 CA LEU A 5 -0.647 3.338 5.359 1.00 0.00 C ATOM 67 C LEU A 5 -0.385 4.476 4.367 1.00 0.00 C ATOM 68 O LEU A 5 0.326 4.314 3.395 1.00 0.00 O ATOM 69 CB LEU A 5 -0.154 1.998 4.795 1.00 0.00 C ATOM 70 CG LEU A 5 -0.900 1.669 3.499 1.00 0.00 C ATOM 71 CD1 LEU A 5 0.086 1.120 2.465 1.00 0.00 C ATOM 72 CD2 LEU A 5 -1.974 0.614 3.779 1.00 0.00 C ATOM 0 H LEU A 5 -2.634 2.873 4.732 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.130 3.597 6.283 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.918 2.047 4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.312 1.206 5.527 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.368 2.575 3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.446 0.886 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.853 1.867 2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.554 0.215 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.504 0.381 2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.504 -0.290 4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.679 0.999 4.515 1.00 0.00 H new ATOM 84 N ARG A 6 -0.955 5.625 4.607 1.00 0.00 N ATOM 85 CA ARG A 6 -0.749 6.772 3.671 1.00 0.00 C ATOM 86 C ARG A 6 0.724 7.174 3.655 1.00 0.00 C ATOM 87 O ARG A 6 1.231 7.665 2.666 1.00 0.00 O ATOM 88 CB ARG A 6 -1.599 7.907 4.248 1.00 0.00 C ATOM 89 CG ARG A 6 -2.167 8.760 3.111 1.00 0.00 C ATOM 90 CD ARG A 6 -3.548 9.291 3.509 1.00 0.00 C ATOM 91 NE ARG A 6 -3.833 10.381 2.536 1.00 0.00 N ATOM 92 CZ ARG A 6 -4.649 11.347 2.858 1.00 0.00 C ATOM 93 NH1 ARG A 6 -4.226 12.340 3.592 1.00 0.00 N ATOM 94 NH2 ARG A 6 -5.887 11.321 2.449 1.00 0.00 N ATOM 0 H ARG A 6 -1.554 5.821 5.409 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.029 6.527 2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.411 7.496 4.848 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.994 8.525 4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.495 9.591 2.895 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.243 8.166 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.303 8.507 3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.548 9.665 4.533 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.390 10.373 1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.258 12.361 3.913 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.863 13.095 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.219 10.545 1.877 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.524 12.077 2.702 1.00 0.00 H new ATOM 108 N GLY A 7 1.419 6.961 4.740 1.00 0.00 N ATOM 109 CA GLY A 7 2.869 7.322 4.788 1.00 0.00 C ATOM 110 C GLY A 7 3.676 6.104 5.245 1.00 0.00 C ATOM 111 O GLY A 7 4.702 6.234 5.879 1.00 0.00 O ATOM 0 H GLY A 7 1.046 6.552 5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.207 7.649 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.026 8.155 5.473 1.00 0.00 H new ATOM 115 N ASP A 8 3.217 4.920 4.924 1.00 0.00 N ATOM 116 CA ASP A 8 3.958 3.687 5.340 1.00 0.00 C ATOM 117 C ASP A 8 4.254 2.803 4.122 1.00 0.00 C ATOM 118 O ASP A 8 3.464 2.716 3.204 1.00 0.00 O ATOM 119 CB ASP A 8 3.020 2.968 6.306 1.00 0.00 C ATOM 120 CG ASP A 8 3.145 3.595 7.695 1.00 0.00 C ATOM 121 OD1 ASP A 8 2.861 4.775 7.818 1.00 0.00 O ATOM 122 OD2 ASP A 8 3.527 2.886 8.612 1.00 0.00 O ATOM 0 H ASP A 8 2.363 4.753 4.393 1.00 0.00 H new ATOM 0 HA ASP A 8 4.918 3.922 5.800 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.991 3.040 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.268 1.907 6.350 1.00 0.00 H new ATOM 127 N TRP A 9 5.389 2.152 4.106 1.00 0.00 N ATOM 128 CA TRP A 9 5.735 1.273 2.947 1.00 0.00 C ATOM 129 C TRP A 9 5.453 -0.197 3.274 1.00 0.00 C ATOM 130 O TRP A 9 5.301 -1.025 2.398 1.00 0.00 O ATOM 131 CB TRP A 9 7.221 1.501 2.726 1.00 0.00 C ATOM 132 CG TRP A 9 7.387 2.320 1.477 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.425 3.675 1.425 1.00 0.00 C ATOM 134 CD2 TRP A 9 7.480 1.860 0.095 1.00 0.00 C ATOM 135 NE1 TRP A 9 7.583 4.068 0.108 1.00 0.00 N ATOM 136 CE2 TRP A 9 7.620 2.987 -0.749 1.00 0.00 C ATOM 137 CE3 TRP A 9 7.473 0.585 -0.503 1.00 0.00 C ATOM 138 CZ2 TRP A 9 7.749 2.854 -2.133 1.00 0.00 C ATOM 139 CZ3 TRP A 9 7.600 0.450 -1.893 1.00 0.00 C ATOM 140 CH2 TRP A 9 7.741 1.580 -2.706 1.00 0.00 C ATOM 0 H TRP A 9 6.091 2.191 4.845 1.00 0.00 H new ATOM 0 HA TRP A 9 5.144 1.506 2.061 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.658 2.017 3.581 1.00 0.00 H new ATOM 0 HB3 TRP A 9 7.742 0.548 2.629 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.345 4.339 2.273 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.663 5.039 -0.193 1.00 0.00 H new ATOM 0 HE3 TRP A 9 7.369 -0.296 0.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.854 3.730 -2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.589 -0.533 -2.339 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.844 1.467 -3.775 1.00 0.00 H new ATOM 151 N ARG A 10 5.386 -0.522 4.535 1.00 0.00 N ATOM 152 CA ARG A 10 5.115 -1.937 4.943 1.00 0.00 C ATOM 153 C ARG A 10 3.679 -2.085 5.464 1.00 0.00 C ATOM 154 O ARG A 10 3.013 -1.114 5.762 1.00 0.00 O ATOM 155 CB ARG A 10 6.121 -2.234 6.054 1.00 0.00 C ATOM 156 CG ARG A 10 7.535 -2.237 5.468 1.00 0.00 C ATOM 157 CD ARG A 10 8.493 -2.911 6.451 1.00 0.00 C ATOM 158 NE ARG A 10 9.799 -2.224 6.247 1.00 0.00 N ATOM 159 CZ ARG A 10 10.454 -1.748 7.273 1.00 0.00 C ATOM 160 NH1 ARG A 10 9.863 -0.929 8.100 1.00 0.00 N ATOM 161 NH2 ARG A 10 11.697 -2.092 7.468 1.00 0.00 N ATOM 0 H ARG A 10 5.507 0.133 5.308 1.00 0.00 H new ATOM 0 HA ARG A 10 5.217 -2.627 4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.043 -1.484 6.841 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.902 -3.199 6.510 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.544 -2.766 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.860 -1.216 5.269 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.146 -2.802 7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.574 -3.980 6.254 1.00 0.00 H new ATOM 0 HE ARG A 10 10.182 -2.125 5.307 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.891 -0.661 7.945 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.373 -0.557 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.157 -2.732 6.820 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.209 -1.721 8.268 1.00 0.00 H new ATOM 175 N GLN A 11 3.200 -3.298 5.577 1.00 0.00 N ATOM 176 CA GLN A 11 1.815 -3.515 6.092 1.00 0.00 C ATOM 177 C GLN A 11 1.813 -3.591 7.627 1.00 0.00 C ATOM 178 O GLN A 11 2.813 -3.341 8.272 1.00 0.00 O ATOM 179 CB GLN A 11 1.370 -4.841 5.482 1.00 0.00 C ATOM 180 CG GLN A 11 0.946 -4.610 4.031 1.00 0.00 C ATOM 181 CD GLN A 11 0.217 -5.849 3.509 1.00 0.00 C ATOM 182 OE1 GLN A 11 0.573 -6.389 2.480 1.00 0.00 O ATOM 183 NE2 GLN A 11 -0.795 -6.325 4.181 1.00 0.00 N ATOM 0 H GLN A 11 3.709 -4.148 5.334 1.00 0.00 H new ATOM 0 HA GLN A 11 1.145 -2.698 5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.183 -5.566 5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.541 -5.258 6.054 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.296 -3.738 3.966 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.820 -4.403 3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.093 -5.871 5.044 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.288 -7.151 3.843 1.00 0.00 H new ATOM 192 N CYS A 12 0.697 -3.944 8.211 1.00 0.00 N ATOM 193 CA CYS A 12 0.626 -4.050 9.697 1.00 0.00 C ATOM 194 C CYS A 12 1.274 -5.359 10.164 1.00 0.00 C ATOM 195 O CYS A 12 1.830 -5.431 11.241 1.00 0.00 O ATOM 196 CB CYS A 12 -0.867 -4.051 10.026 1.00 0.00 C ATOM 197 SG CYS A 12 -1.582 -2.437 9.619 1.00 0.00 S ATOM 0 H CYS A 12 -0.170 -4.164 7.720 1.00 0.00 H new ATOM 0 HA CYS A 12 1.153 -3.235 10.193 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.373 -4.836 9.464 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.016 -4.270 11.083 1.00 0.00 H new