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 X(o=0,f=-0.003) 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 -8.623 -2.249 -1.855 1.00 0.00 N ATOM 2 CA CYS A 1 -7.714 -1.194 -1.372 1.00 0.00 C ATOM 3 C CYS A 1 -8.043 0.159 -2.000 1.00 0.00 C ATOM 4 O CYS A 1 -8.184 0.258 -3.218 1.00 0.00 O ATOM 5 CB CYS A 1 -6.253 -1.563 -1.647 1.00 0.00 C ATOM 6 SG CYS A 1 -5.063 -0.269 -1.207 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.372 -3.154 -1.409 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.603 -2.002 -1.610 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.536 -2.336 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.857 -1.111 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.009 -2.469 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.143 -1.797 -2.706 1.00 0.00 H new ATOM 13 N ARG A 2 -8.141 1.201 -1.167 1.00 0.00 N ATOM 14 CA ARG A 2 -8.323 2.571 -1.617 1.00 0.00 C ATOM 15 C ARG A 2 -7.002 3.083 -2.192 1.00 0.00 C ATOM 16 O ARG A 2 -5.986 3.085 -1.499 1.00 0.00 O ATOM 17 CB ARG A 2 -8.797 3.433 -0.438 1.00 0.00 C ATOM 18 CG ARG A 2 -8.981 4.919 -0.787 1.00 0.00 C ATOM 19 CD ARG A 2 -9.960 5.170 -1.942 1.00 0.00 C ATOM 20 NE ARG A 2 -11.248 4.491 -1.739 1.00 0.00 N ATOM 21 CZ ARG A 2 -12.228 4.904 -0.918 1.00 0.00 C ATOM 22 NH1 ARG A 2 -12.097 6.023 -0.191 1.00 0.00 N ATOM 23 NH2 ARG A 2 -13.354 4.185 -0.823 1.00 0.00 N ATOM 0 H ARG A 2 -8.095 1.108 -0.152 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.081 2.623 -2.398 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.743 3.037 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.076 3.347 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.335 5.449 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.011 5.344 -1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.129 6.242 -2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.514 4.826 -2.875 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.412 3.633 -2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.243 6.576 -0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.852 6.321 0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.462 3.332 -1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.103 4.491 -0.202 1.00 0.00 H new ATOM 37 N ALA A 3 -7.023 3.521 -3.456 1.00 0.00 N ATOM 38 CA ALA A 3 -5.868 4.100 -4.123 1.00 0.00 C ATOM 39 C ALA A 3 -5.451 5.389 -3.413 1.00 0.00 C ATOM 40 O ALA A 3 -6.221 6.347 -3.363 1.00 0.00 O ATOM 41 CB ALA A 3 -6.207 4.368 -5.592 1.00 0.00 C ATOM 0 H ALA A 3 -7.855 3.480 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.031 3.403 -4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.341 4.802 -6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.476 3.431 -6.080 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.046 5.062 -5.651 1.00 0.00 H new ATOM 47 N GLY A 4 -4.237 5.400 -2.853 1.00 0.00 N ATOM 48 CA GLY A 4 -3.691 6.528 -2.119 1.00 0.00 C ATOM 49 C GLY A 4 -2.191 6.325 -1.887 1.00 0.00 C ATOM 50 O GLY A 4 -1.565 5.538 -2.597 1.00 0.00 O ATOM 0 H GLY A 4 -3.600 4.605 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.860 7.450 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.204 6.633 -1.163 1.00 0.00 H new ATOM 54 N PRO A 5 -1.607 7.018 -0.895 1.00 0.00 N ATOM 55 CA PRO A 5 -0.195 6.929 -0.542 1.00 0.00 C ATOM 56 C PRO A 5 0.309 5.496 -0.346 1.00 0.00 C ATOM 57 O PRO A 5 1.459 5.208 -0.672 1.00 0.00 O ATOM 58 CB PRO A 5 -0.045 7.750 0.742 1.00 0.00 C ATOM 59 CG PRO A 5 -1.148 8.797 0.606 1.00 0.00 C ATOM 60 CD PRO A 5 -2.272 8.010 -0.065 1.00 0.00 C ATOM 0 HA PRO A 5 0.416 7.311 -1.360 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.178 7.136 1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.941 8.209 0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.453 9.193 1.575 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.829 9.645 0.000 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.915 7.535 0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.905 8.664 -0.665 1.00 0.00 H new ATOM 68 N LEU A 6 -0.543 4.610 0.187 1.00 0.00 N ATOM 69 CA LEU A 6 -0.202 3.228 0.502 1.00 0.00 C ATOM 70 C LEU A 6 -0.695 2.256 -0.580 1.00 0.00 C ATOM 71 O LEU A 6 -0.861 1.072 -0.293 1.00 0.00 O ATOM 72 CB LEU A 6 -0.797 2.860 1.873 1.00 0.00 C ATOM 73 CG LEU A 6 -0.488 3.863 3.000 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.166 3.389 4.291 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.016 4.014 3.251 1.00 0.00 C ATOM 0 H LEU A 6 -1.509 4.846 0.414 1.00 0.00 H new ATOM 0 HA LEU A 6 0.884 3.140 0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.879 2.770 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.422 1.879 2.165 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.870 4.836 2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.952 4.094 5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.243 3.331 4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.785 2.404 4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.181 4.732 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.436 3.049 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.503 4.369 2.342 1.00 0.00 H new ATOM 87 N GLN A 7 -0.923 2.727 -1.817 1.00 0.00 N ATOM 88 CA GLN A 7 -1.369 1.874 -2.915 1.00 0.00 C ATOM 89 C GLN A 7 -0.329 0.789 -3.198 1.00 0.00 C ATOM 90 O GLN A 7 -0.637 -0.399 -3.169 1.00 0.00 O ATOM 91 CB GLN A 7 -1.651 2.715 -4.166 1.00 0.00 C ATOM 92 CG GLN A 7 -2.157 1.840 -5.321 1.00 0.00 C ATOM 93 CD GLN A 7 -2.649 2.682 -6.494 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.816 2.607 -6.870 1.00 0.00 O ATOM 95 NE2 GLN A 7 -1.760 3.486 -7.081 1.00 0.00 N ATOM 0 H GLN A 7 -0.802 3.706 -2.077 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.299 1.383 -2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.392 3.480 -3.934 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.742 3.234 -4.471 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.356 1.182 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.966 1.202 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.800 3.520 -6.739 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.041 4.066 -7.871 1.00 0.00 H new ATOM 104 N TRP A 8 0.911 1.211 -3.461 1.00 0.00 N ATOM 105 CA TRP A 8 2.036 0.322 -3.708 1.00 0.00 C ATOM 106 C TRP A 8 2.179 -0.722 -2.595 1.00 0.00 C ATOM 107 O TRP A 8 2.392 -1.894 -2.888 1.00 0.00 O ATOM 108 CB TRP A 8 3.314 1.148 -3.890 1.00 0.00 C ATOM 109 CG TRP A 8 3.760 1.936 -2.695 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.223 3.102 -2.273 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.821 1.623 -1.747 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.858 3.525 -1.125 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.863 2.653 -0.761 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.750 0.567 -1.615 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.782 2.639 0.299 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.684 0.550 -0.562 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.700 1.580 0.396 1.00 0.00 C ATOM 0 H TRP A 8 1.159 2.199 -3.508 1.00 0.00 H new ATOM 0 HA TRP A 8 1.854 -0.233 -4.628 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.121 0.474 -4.179 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.162 1.838 -4.720 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.415 3.625 -2.763 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.616 4.372 -0.611 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.744 -0.240 -2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.784 3.433 1.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.394 -0.260 -0.489 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.416 1.557 1.204 1.00 0.00 H new ATOM 128 N LEU A 9 2.029 -0.313 -1.329 1.00 0.00 N ATOM 129 CA LEU A 9 2.104 -1.219 -0.192 1.00 0.00 C ATOM 130 C LEU A 9 0.979 -2.251 -0.217 1.00 0.00 C ATOM 131 O LEU A 9 1.252 -3.447 -0.129 1.00 0.00 O ATOM 132 CB LEU A 9 2.087 -0.428 1.125 1.00 0.00 C ATOM 133 CG LEU A 9 3.499 0.002 1.543 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.427 1.207 2.483 1.00 0.00 C ATOM 135 CD2 LEU A 9 4.236 -1.144 2.247 1.00 0.00 C ATOM 0 H LEU A 9 1.852 0.658 -1.071 1.00 0.00 H new ATOM 0 HA LEU A 9 3.046 -1.763 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.456 0.453 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.644 -1.039 1.912 1.00 0.00 H new ATOM 0 HG LEU A 9 4.048 0.272 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.435 1.503 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.937 2.037 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.857 0.941 3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.234 -0.813 2.533 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.682 -1.439 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.316 -1.995 1.571 1.00 0.00 H new ATOM 147 N CYS A 10 -0.278 -1.802 -0.316 1.00 0.00 N ATOM 148 CA CYS A 10 -1.421 -2.701 -0.233 1.00 0.00 C ATOM 149 C CYS A 10 -1.411 -3.740 -1.357 1.00 0.00 C ATOM 150 O CYS A 10 -1.738 -4.900 -1.117 1.00 0.00 O ATOM 151 CB CYS A 10 -2.744 -1.932 -0.163 1.00 0.00 C ATOM 152 SG CYS A 10 -3.257 -1.100 -1.684 1.00 0.00 S ATOM 0 H CYS A 10 -0.523 -0.821 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.330 -3.253 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.531 -2.627 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.666 -1.186 0.628 1.00 0.00 H new ATOM 157 N GLU A 11 -1.011 -3.336 -2.568 1.00 0.00 N ATOM 158 CA GLU A 11 -0.929 -4.227 -3.714 1.00 0.00 C ATOM 159 C GLU A 11 0.280 -5.160 -3.599 1.00 0.00 C ATOM 160 O GLU A 11 0.126 -6.376 -3.692 1.00 0.00 O ATOM 161 CB GLU A 11 -0.862 -3.408 -5.013 1.00 0.00 C ATOM 162 CG GLU A 11 -2.115 -2.552 -5.252 1.00 0.00 C ATOM 163 CD GLU A 11 -3.385 -3.393 -5.338 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.537 -4.090 -6.364 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.179 -3.326 -4.374 1.00 0.00 O ATOM 0 H GLU A 11 -0.735 -2.376 -2.774 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.826 -4.846 -3.735 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.013 -2.759 -4.981 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.726 -4.086 -5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.216 -1.827 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.994 -1.985 -6.175 1.00 0.00 H new ATOM 172 N LYS A 12 1.480 -4.591 -3.435 1.00 0.00 N ATOM 173 CA LYS A 12 2.734 -5.327 -3.525 1.00 0.00 C ATOM 174 C LYS A 12 2.977 -6.197 -2.289 1.00 0.00 C ATOM 175 O LYS A 12 3.242 -7.390 -2.424 1.00 0.00 O ATOM 176 CB LYS A 12 3.893 -4.350 -3.750 1.00 0.00 C ATOM 177 CG LYS A 12 5.094 -5.064 -4.380 1.00 0.00 C ATOM 178 CD LYS A 12 6.388 -4.268 -4.196 1.00 0.00 C ATOM 179 CE LYS A 12 6.293 -2.829 -4.717 1.00 0.00 C ATOM 180 NZ LYS A 12 7.572 -2.120 -4.554 1.00 0.00 N ATOM 0 H LYS A 12 1.603 -3.598 -3.235 1.00 0.00 H new ATOM 0 HA LYS A 12 2.670 -6.004 -4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.568 -3.536 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.187 -3.903 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.207 -6.051 -3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.909 -5.217 -5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.647 -4.248 -3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.199 -4.781 -4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.011 -2.838 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.508 -2.296 -4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.479 -1.149 -4.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.827 -2.092 -3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.315 -2.617 -5.086 1.00 0.00 H new ATOM 194 N TYR A 13 2.922 -5.595 -1.094 1.00 0.00 N ATOM 195 CA TYR A 13 3.292 -6.252 0.152 1.00 0.00 C ATOM 196 C TYR A 13 2.078 -6.947 0.758 1.00 0.00 C ATOM 197 O TYR A 13 2.137 -8.146 1.027 1.00 0.00 O ATOM 198 CB TYR A 13 3.900 -5.245 1.137 1.00 0.00 C ATOM 199 CG TYR A 13 5.284 -4.754 0.754 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.436 -3.732 -0.199 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.426 -5.318 1.355 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.715 -3.267 -0.543 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.708 -4.854 1.010 1.00 0.00 C ATOM 204 CZ TYR A 13 7.852 -3.827 0.060 1.00 0.00 C ATOM 205 OH TYR A 13 9.093 -3.373 -0.280 1.00 0.00 O ATOM 0 H TYR A 13 2.616 -4.630 -0.971 1.00 0.00 H new ATOM 0 HA TYR A 13 4.049 -7.006 -0.061 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.233 -4.387 1.219 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.951 -5.705 2.124 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.564 -3.302 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.317 -6.109 2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.824 -2.478 -1.272 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.582 -5.286 1.475 1.00 0.00 H new ATOM 0 HH TYR A 13 9.772 -3.864 0.228 1.00 0.00 H new ATOM 215 N PHE A 14 0.979 -6.212 0.976 1.00 0.00 N ATOM 216 CA PHE A 14 -0.186 -6.742 1.679 1.00 0.00 C ATOM 217 C PHE A 14 -1.163 -7.395 0.690 1.00 0.00 C ATOM 218 O PHE A 14 -2.378 -7.281 0.846 1.00 0.00 O ATOM 219 CB PHE A 14 -0.875 -5.636 2.499 1.00 0.00 C ATOM 220 CG PHE A 14 0.013 -4.620 3.207 1.00 0.00 C ATOM 221 CD1 PHE A 14 1.265 -4.981 3.743 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.450 -3.300 3.366 1.00 0.00 C ATOM 223 CE1 PHE A 14 2.065 -4.018 4.383 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.348 -2.338 4.006 1.00 0.00 C ATOM 225 CZ PHE A 14 1.603 -2.698 4.522 1.00 0.00 C ATOM 0 H PHE A 14 0.877 -5.244 0.672 1.00 0.00 H new ATOM 0 HA PHE A 14 0.149 -7.512 2.374 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.542 -5.090 1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.500 -6.117 3.252 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.611 -6.001 3.662 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.426 -3.025 2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.036 -4.293 4.768 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.004 -1.321 4.101 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.212 -1.962 5.025 1.00 0.00 H new ATOM 235 N GLY A 15 -0.634 -8.074 -0.334 1.00 0.00 N ATOM 236 CA GLY A 15 -1.414 -8.651 -1.413 1.00 0.00 C ATOM 237 C GLY A 15 -0.482 -9.207 -2.487 1.00 0.00 C ATOM 238 O GLY A 15 0.713 -9.381 -2.254 1.00 0.00 O ATOM 0 H GLY A 15 0.369 -8.236 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.053 -9.445 -1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.070 -7.895 -1.844 1.00 0.00 H new HETATM 242 N NH2 A 16 -1.027 -9.485 -3.673 1.00 0.00 N TER 245 NH2 A 16