USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.0078 K(o=-0.0078,f=-0.99) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.244 -1.883 0.348 1.00 0.00 N ATOM 2 CA CYS A 1 -7.173 -0.886 0.527 1.00 0.00 C ATOM 3 C CYS A 1 -7.564 0.473 -0.053 1.00 0.00 C ATOM 4 O CYS A 1 -8.112 0.544 -1.152 1.00 0.00 O ATOM 5 CB CYS A 1 -5.862 -1.366 -0.107 1.00 0.00 C ATOM 6 SG CYS A 1 -4.536 -0.127 -0.121 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.943 -2.792 0.753 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.106 -1.557 0.830 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.440 -2.004 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.024 -0.768 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.513 -2.247 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.062 -1.678 -1.132 1.00 0.00 H new ATOM 13 N ARG A 2 -7.242 1.549 0.677 1.00 0.00 N ATOM 14 CA ARG A 2 -7.344 2.911 0.178 1.00 0.00 C ATOM 15 C ARG A 2 -6.242 3.128 -0.860 1.00 0.00 C ATOM 16 O ARG A 2 -5.083 3.345 -0.508 1.00 0.00 O ATOM 17 CB ARG A 2 -7.240 3.920 1.338 1.00 0.00 C ATOM 18 CG ARG A 2 -8.615 4.425 1.800 1.00 0.00 C ATOM 19 CD ARG A 2 -9.097 5.659 1.018 1.00 0.00 C ATOM 20 NE ARG A 2 -9.281 5.396 -0.418 1.00 0.00 N ATOM 21 CZ ARG A 2 -8.430 5.723 -1.409 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.269 6.347 -1.166 1.00 0.00 N ATOM 23 NH2 ARG A 2 -8.741 5.411 -2.674 1.00 0.00 N ATOM 0 H ARG A 2 -6.902 1.490 1.637 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.314 3.069 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.727 3.452 2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.631 4.768 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.346 3.624 1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.568 4.670 2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.040 6.005 1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.376 6.466 1.144 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.140 4.918 -0.690 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.010 6.587 -0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.645 6.582 -1.938 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.616 4.930 -2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.102 5.655 -3.431 1.00 0.00 H new ATOM 37 N ALA A 3 -6.621 3.066 -2.141 1.00 0.00 N ATOM 38 CA ALA A 3 -5.736 3.304 -3.267 1.00 0.00 C ATOM 39 C ALA A 3 -5.372 4.789 -3.338 1.00 0.00 C ATOM 40 O ALA A 3 -6.046 5.569 -4.010 1.00 0.00 O ATOM 41 CB ALA A 3 -6.420 2.821 -4.551 1.00 0.00 C ATOM 0 H ALA A 3 -7.576 2.843 -2.421 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.808 2.746 -3.144 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.762 2.996 -5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.633 1.755 -4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.352 3.368 -4.695 1.00 0.00 H new ATOM 47 N GLY A 4 -4.307 5.176 -2.628 1.00 0.00 N ATOM 48 CA GLY A 4 -3.740 6.512 -2.690 1.00 0.00 C ATOM 49 C GLY A 4 -2.294 6.495 -2.189 1.00 0.00 C ATOM 50 O GLY A 4 -1.390 6.226 -2.978 1.00 0.00 O ATOM 0 H GLY A 4 -3.813 4.555 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.773 6.882 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.335 7.196 -2.084 1.00 0.00 H new ATOM 54 N PRO A 5 -2.049 6.791 -0.901 1.00 0.00 N ATOM 55 CA PRO A 5 -0.706 6.968 -0.364 1.00 0.00 C ATOM 56 C PRO A 5 0.067 5.648 -0.315 1.00 0.00 C ATOM 57 O PRO A 5 1.155 5.554 -0.880 1.00 0.00 O ATOM 58 CB PRO A 5 -0.897 7.593 1.023 1.00 0.00 C ATOM 59 CG PRO A 5 -2.304 7.160 1.439 1.00 0.00 C ATOM 60 CD PRO A 5 -3.054 7.084 0.109 1.00 0.00 C ATOM 0 HA PRO A 5 -0.100 7.613 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.146 7.236 1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.809 8.679 0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.294 6.198 1.951 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.762 7.878 2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.818 6.307 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.562 8.024 -0.107 1.00 0.00 H new ATOM 68 N LEU A 6 -0.497 4.634 0.351 1.00 0.00 N ATOM 69 CA LEU A 6 0.119 3.323 0.511 1.00 0.00 C ATOM 70 C LEU A 6 -0.484 2.336 -0.494 1.00 0.00 C ATOM 71 O LEU A 6 -0.684 1.170 -0.166 1.00 0.00 O ATOM 72 CB LEU A 6 -0.071 2.842 1.960 1.00 0.00 C ATOM 73 CG LEU A 6 0.428 3.826 3.033 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.253 3.182 4.415 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.899 4.212 2.837 1.00 0.00 C ATOM 0 H LEU A 6 -1.410 4.708 0.800 1.00 0.00 H new ATOM 0 HA LEU A 6 1.188 3.388 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.130 2.648 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.451 1.893 2.085 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.161 4.739 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.603 3.870 5.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.801 2.958 4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.832 2.260 4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.200 4.908 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.520 3.317 2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.024 4.686 1.863 1.00 0.00 H new ATOM 87 N GLN A 7 -0.768 2.800 -1.719 1.00 0.00 N ATOM 88 CA GLN A 7 -1.358 1.983 -2.771 1.00 0.00 C ATOM 89 C GLN A 7 -0.361 0.911 -3.204 1.00 0.00 C ATOM 90 O GLN A 7 -0.630 -0.280 -3.069 1.00 0.00 O ATOM 91 CB GLN A 7 -1.771 2.883 -3.942 1.00 0.00 C ATOM 92 CG GLN A 7 -2.461 2.087 -5.058 1.00 0.00 C ATOM 93 CD GLN A 7 -3.022 2.993 -6.153 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.042 4.214 -6.019 1.00 0.00 O ATOM 95 NE2 GLN A 7 -3.491 2.391 -7.247 1.00 0.00 N ATOM 0 H GLN A 7 -0.590 3.763 -2.003 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.251 1.478 -2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.443 3.662 -3.582 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.890 3.383 -4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.749 1.388 -5.497 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.269 1.493 -4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.458 1.374 -7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.883 2.947 -8.007 1.00 0.00 H new ATOM 104 N TRP A 8 0.801 1.353 -3.696 1.00 0.00 N ATOM 105 CA TRP A 8 1.929 0.504 -4.051 1.00 0.00 C ATOM 106 C TRP A 8 2.214 -0.521 -2.949 1.00 0.00 C ATOM 107 O TRP A 8 2.430 -1.697 -3.233 1.00 0.00 O ATOM 108 CB TRP A 8 3.158 1.392 -4.301 1.00 0.00 C ATOM 109 CG TRP A 8 3.662 2.149 -3.106 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.174 3.325 -2.648 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.689 1.749 -2.149 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.818 3.680 -1.480 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.764 2.738 -1.125 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.536 0.625 -2.017 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.643 2.623 -0.038 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.442 0.517 -0.948 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.498 1.513 0.042 1.00 0.00 C ATOM 0 H TRP A 8 0.982 2.343 -3.861 1.00 0.00 H new ATOM 0 HA TRP A 8 1.690 -0.053 -4.957 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.966 0.766 -4.680 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.914 2.108 -5.086 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.395 3.901 -3.126 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.621 4.528 -0.948 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.486 -0.165 -2.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.662 3.382 0.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.100 -0.337 -0.887 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.196 1.425 0.861 1.00 0.00 H new ATOM 128 N LEU A 9 2.201 -0.058 -1.694 1.00 0.00 N ATOM 129 CA LEU A 9 2.572 -0.835 -0.527 1.00 0.00 C ATOM 130 C LEU A 9 1.546 -1.948 -0.309 1.00 0.00 C ATOM 131 O LEU A 9 1.911 -3.120 -0.287 1.00 0.00 O ATOM 132 CB LEU A 9 2.706 0.114 0.678 1.00 0.00 C ATOM 133 CG LEU A 9 3.785 -0.309 1.685 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.002 0.802 2.716 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.397 -1.579 2.434 1.00 0.00 C ATOM 0 H LEU A 9 1.923 0.896 -1.466 1.00 0.00 H new ATOM 0 HA LEU A 9 3.537 -1.323 -0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.934 1.116 0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.746 0.172 1.191 1.00 0.00 H new ATOM 0 HG LEU A 9 4.696 -0.497 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.769 0.494 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.322 1.712 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.070 0.992 3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.188 -1.843 3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.469 -1.410 2.980 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.257 -2.393 1.722 1.00 0.00 H new ATOM 147 N CYS A 10 0.262 -1.593 -0.176 1.00 0.00 N ATOM 148 CA CYS A 10 -0.785 -2.562 0.105 1.00 0.00 C ATOM 149 C CYS A 10 -0.922 -3.595 -1.013 1.00 0.00 C ATOM 150 O CYS A 10 -1.091 -4.776 -0.726 1.00 0.00 O ATOM 151 CB CYS A 10 -2.118 -1.872 0.414 1.00 0.00 C ATOM 152 SG CYS A 10 -2.955 -1.091 -0.988 1.00 0.00 S ATOM 0 H CYS A 10 -0.071 -0.632 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.489 -3.108 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.793 -2.609 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.942 -1.112 1.175 1.00 0.00 H new ATOM 157 N GLU A 11 -0.830 -3.172 -2.279 1.00 0.00 N ATOM 158 CA GLU A 11 -0.919 -4.081 -3.412 1.00 0.00 C ATOM 159 C GLU A 11 0.265 -5.050 -3.428 1.00 0.00 C ATOM 160 O GLU A 11 0.066 -6.253 -3.580 1.00 0.00 O ATOM 161 CB GLU A 11 -1.019 -3.290 -4.725 1.00 0.00 C ATOM 162 CG GLU A 11 -2.317 -2.473 -4.824 1.00 0.00 C ATOM 163 CD GLU A 11 -3.563 -3.353 -4.750 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.854 -4.015 -5.769 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.198 -3.352 -3.673 1.00 0.00 O ATOM 0 H GLU A 11 -0.693 -2.195 -2.539 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.826 -4.677 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.164 -2.619 -4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.963 -3.981 -5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.344 -1.740 -4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.323 -1.917 -5.761 1.00 0.00 H new ATOM 172 N LYS A 12 1.490 -4.534 -3.273 1.00 0.00 N ATOM 173 CA LYS A 12 2.703 -5.332 -3.376 1.00 0.00 C ATOM 174 C LYS A 12 2.841 -6.320 -2.213 1.00 0.00 C ATOM 175 O LYS A 12 3.100 -7.499 -2.443 1.00 0.00 O ATOM 176 CB LYS A 12 3.916 -4.397 -3.477 1.00 0.00 C ATOM 177 CG LYS A 12 5.214 -5.163 -3.763 1.00 0.00 C ATOM 178 CD LYS A 12 6.359 -4.218 -4.149 1.00 0.00 C ATOM 179 CE LYS A 12 6.824 -3.360 -2.968 1.00 0.00 C ATOM 180 NZ LYS A 12 7.908 -2.446 -3.362 1.00 0.00 N ATOM 0 H LYS A 12 1.661 -3.549 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 12 2.647 -5.939 -4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.745 -3.667 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.022 -3.840 -2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.499 -5.738 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.045 -5.877 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.199 -4.802 -4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.034 -3.569 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.983 -2.784 -2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.167 -4.006 -2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.200 -1.879 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.719 -2.998 -3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.572 -1.814 -4.117 1.00 0.00 H new ATOM 194 N TYR A 13 2.690 -5.842 -0.972 1.00 0.00 N ATOM 195 CA TYR A 13 2.966 -6.626 0.226 1.00 0.00 C ATOM 196 C TYR A 13 1.732 -7.393 0.700 1.00 0.00 C ATOM 197 O TYR A 13 1.823 -8.596 0.938 1.00 0.00 O ATOM 198 CB TYR A 13 3.481 -5.715 1.347 1.00 0.00 C ATOM 199 CG TYR A 13 4.907 -5.228 1.164 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.175 -4.043 0.453 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.966 -5.927 1.774 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.477 -3.520 0.419 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.277 -5.428 1.697 1.00 0.00 C ATOM 204 CZ TYR A 13 7.532 -4.218 1.030 1.00 0.00 C ATOM 205 OH TYR A 13 8.803 -3.726 0.976 1.00 0.00 O ATOM 0 H TYR A 13 2.371 -4.893 -0.775 1.00 0.00 H new ATOM 0 HA TYR A 13 3.733 -7.357 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.823 -4.849 1.424 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.414 -6.252 2.293 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.377 -3.535 -0.068 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.770 -6.849 2.302 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.668 -2.580 -0.077 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.090 -5.975 2.151 1.00 0.00 H new ATOM 0 HH TYR A 13 9.409 -4.333 1.450 1.00 0.00 H new ATOM 215 N PHE A 14 0.594 -6.708 0.869 1.00 0.00 N ATOM 216 CA PHE A 14 -0.576 -7.286 1.526 1.00 0.00 C ATOM 217 C PHE A 14 -1.489 -7.996 0.521 1.00 0.00 C ATOM 218 O PHE A 14 -2.179 -8.945 0.888 1.00 0.00 O ATOM 219 CB PHE A 14 -1.362 -6.204 2.288 1.00 0.00 C ATOM 220 CG PHE A 14 -0.569 -5.234 3.155 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.687 -5.580 3.697 1.00 0.00 C ATOM 222 CD2 PHE A 14 -1.106 -3.960 3.424 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.442 -4.621 4.396 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.352 -3.003 4.122 1.00 0.00 C ATOM 225 CZ PHE A 14 0.931 -3.327 4.594 1.00 0.00 C ATOM 0 H PHE A 14 0.463 -5.746 0.556 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.219 -8.028 2.240 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.923 -5.620 1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.091 -6.705 2.925 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.069 -6.583 3.575 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.104 -3.718 3.091 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.417 -4.880 4.782 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.758 -2.018 4.296 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.523 -2.584 5.108 1.00 0.00 H new ATOM 235 N GLY A 15 -1.506 -7.530 -0.734 1.00 0.00 N ATOM 236 CA GLY A 15 -2.400 -8.009 -1.775 1.00 0.00 C ATOM 237 C GLY A 15 -3.732 -7.263 -1.718 1.00 0.00 C ATOM 238 O GLY A 15 -4.793 -7.877 -1.792 1.00 0.00 O ATOM 0 H GLY A 15 -0.880 -6.791 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.939 -7.868 -2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.570 -9.079 -1.654 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.684 -5.934 -1.586 1.00 0.00 N TER 245 NH2 A 16