USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 7 GLN : amide:sc= 0.0452 X(o=0.045,f=-0.046) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0659) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.744 4.840 -7.238 1.00 0.00 N ATOM 63 CA LEU A 6 -0.268 3.929 -6.725 1.00 0.00 C ATOM 64 C LEU A 6 -0.694 2.961 -7.827 1.00 0.00 C ATOM 65 O LEU A 6 -0.905 1.782 -7.558 1.00 0.00 O ATOM 66 CB LEU A 6 -1.468 4.736 -6.204 1.00 0.00 C ATOM 67 CG LEU A 6 -2.629 3.864 -5.695 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.219 3.010 -4.489 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.806 4.763 -5.304 1.00 0.00 C ATOM 0 HA LEU A 6 0.141 3.348 -5.899 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.133 5.386 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.834 5.382 -7.002 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.916 3.188 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.068 2.410 -4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.397 2.352 -4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.899 3.660 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.630 4.147 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.494 5.449 -4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.133 5.333 -6.174 1.00 0.00 H new ATOM 81 N GLN A 7 -0.827 3.455 -9.066 1.00 0.00 N ATOM 82 CA GLN A 7 -1.207 2.643 -10.212 1.00 0.00 C ATOM 83 C GLN A 7 -0.255 1.454 -10.371 1.00 0.00 C ATOM 84 O GLN A 7 -0.704 0.329 -10.579 1.00 0.00 O ATOM 85 CB GLN A 7 -1.239 3.526 -11.469 1.00 0.00 C ATOM 86 CG GLN A 7 -1.698 2.781 -12.731 1.00 0.00 C ATOM 87 CD GLN A 7 -3.124 2.247 -12.607 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.071 2.930 -12.991 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.262 1.029 -12.068 1.00 0.00 N ATOM 0 H GLN A 7 -0.671 4.437 -9.294 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.204 2.231 -10.057 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.905 4.370 -11.293 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.244 3.936 -11.641 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.638 3.452 -13.588 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.018 1.952 -12.927 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.438 0.508 -11.767 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.191 0.622 -11.958 1.00 0.00 H new ATOM 97 N TRP A 8 1.054 1.705 -10.242 1.00 0.00 N ATOM 98 CA TRP A 8 2.083 0.679 -10.313 1.00 0.00 C ATOM 99 C TRP A 8 1.919 -0.368 -9.205 1.00 0.00 C ATOM 100 O TRP A 8 2.074 -1.558 -9.469 1.00 0.00 O ATOM 101 CB TRP A 8 3.471 1.328 -10.291 1.00 0.00 C ATOM 102 CG TRP A 8 3.881 1.993 -9.011 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.574 3.257 -8.645 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.688 1.450 -7.924 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.138 3.541 -7.418 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.847 2.462 -6.933 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.299 0.202 -7.671 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.584 2.252 -5.757 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.041 -0.019 -6.496 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.188 1.004 -5.542 1.00 0.00 C ATOM 0 H TRP A 8 1.425 2.642 -10.083 1.00 0.00 H new ATOM 0 HA TRP A 8 1.973 0.144 -11.256 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.209 0.562 -10.529 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.513 2.069 -11.089 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.976 3.943 -9.226 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.043 4.433 -6.933 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.195 -0.596 -8.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.685 3.041 -5.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.501 -0.981 -6.325 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.765 0.829 -4.646 1.00 0.00 H new ATOM 121 N LEU A 9 1.584 0.059 -7.979 1.00 0.00 N ATOM 122 CA LEU A 9 1.307 -0.852 -6.875 1.00 0.00 C ATOM 123 C LEU A 9 0.076 -1.707 -7.173 1.00 0.00 C ATOM 124 O LEU A 9 0.103 -2.908 -6.931 1.00 0.00 O ATOM 125 CB LEU A 9 1.115 -0.086 -5.557 1.00 0.00 C ATOM 126 CG LEU A 9 2.426 0.420 -4.941 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.109 1.390 -3.798 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.283 -0.732 -4.396 1.00 0.00 C ATOM 0 H LEU A 9 1.499 1.045 -7.732 1.00 0.00 H new ATOM 0 HA LEU A 9 2.170 -1.509 -6.765 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.455 0.763 -5.734 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.614 -0.735 -4.839 1.00 0.00 H new ATOM 0 HG LEU A 9 2.991 0.922 -5.726 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.039 1.751 -3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.539 2.234 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.523 0.876 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.202 -0.331 -3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.727 -1.266 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.529 -1.418 -5.207 1.00 0.00 H new ATOM 140 N ALA A 10 -0.996 -1.105 -7.696 1.00 0.00 N ATOM 141 CA ALA A 10 -2.222 -1.813 -8.034 1.00 0.00 C ATOM 142 C ALA A 10 -1.965 -2.900 -9.085 1.00 0.00 C ATOM 143 O ALA A 10 -2.425 -4.031 -8.926 1.00 0.00 O ATOM 144 CB ALA A 10 -3.278 -0.805 -8.488 1.00 0.00 C ATOM 0 H ALA A 10 -1.032 -0.105 -7.896 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.598 -2.328 -7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.198 -1.331 -8.742 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.475 -0.097 -7.683 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.914 -0.267 -9.363 1.00 0.00 H new ATOM 150 N GLU A 11 -1.199 -2.571 -10.133 1.00 0.00 N ATOM 151 CA GLU A 11 -0.749 -3.533 -11.134 1.00 0.00 C ATOM 152 C GLU A 11 0.072 -4.650 -10.484 1.00 0.00 C ATOM 153 O GLU A 11 -0.176 -5.824 -10.743 1.00 0.00 O ATOM 154 CB GLU A 11 0.083 -2.826 -12.212 1.00 0.00 C ATOM 155 CG GLU A 11 -0.775 -1.910 -13.091 1.00 0.00 C ATOM 156 CD GLU A 11 0.093 -1.123 -14.066 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.614 -0.069 -13.641 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.225 -1.590 -15.218 1.00 0.00 O ATOM 0 H GLU A 11 -0.874 -1.620 -10.307 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.628 -3.979 -11.600 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.869 -2.240 -11.736 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.575 -3.571 -12.837 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.501 -2.506 -13.644 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.340 -1.221 -12.463 1.00 0.00 H new ATOM 165 N LYS A 12 1.048 -4.280 -9.645 1.00 0.00 N ATOM 166 CA LYS A 12 1.935 -5.210 -8.957 1.00 0.00 C ATOM 167 C LYS A 12 1.144 -6.209 -8.106 1.00 0.00 C ATOM 168 O LYS A 12 1.428 -7.405 -8.146 1.00 0.00 O ATOM 169 CB LYS A 12 2.946 -4.412 -8.121 1.00 0.00 C ATOM 170 CG LYS A 12 3.960 -5.306 -7.400 1.00 0.00 C ATOM 171 CD LYS A 12 4.979 -4.432 -6.658 1.00 0.00 C ATOM 172 CE LYS A 12 5.999 -5.273 -5.884 1.00 0.00 C ATOM 173 NZ LYS A 12 5.373 -6.009 -4.772 1.00 0.00 N ATOM 0 H LYS A 12 1.242 -3.303 -9.425 1.00 0.00 H new ATOM 0 HA LYS A 12 2.481 -5.802 -9.692 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.479 -3.717 -8.770 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.409 -3.813 -7.385 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.447 -5.961 -6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.470 -5.947 -8.119 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.501 -3.797 -7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.455 -3.771 -5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.477 -5.979 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.783 -4.624 -5.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.112 -6.442 -4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.810 -5.352 -4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.754 -6.753 -5.153 1.00 0.00 H new ATOM 187 N TYR A 13 0.153 -5.723 -7.349 1.00 0.00 N ATOM 188 CA TYR A 13 -0.718 -6.551 -6.525 1.00 0.00 C ATOM 189 C TYR A 13 -1.475 -7.546 -7.404 1.00 0.00 C ATOM 190 O TYR A 13 -1.475 -8.742 -7.117 1.00 0.00 O ATOM 191 CB TYR A 13 -1.700 -5.680 -5.728 1.00 0.00 C ATOM 192 CG TYR A 13 -1.118 -4.615 -4.810 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.190 -4.710 -4.290 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.924 -3.517 -4.453 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.675 -3.727 -3.411 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.434 -2.528 -3.584 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.141 -2.641 -3.048 1.00 0.00 C ATOM 198 OH TYR A 13 0.321 -1.694 -2.182 1.00 0.00 O ATOM 0 H TYR A 13 -0.065 -4.728 -7.295 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.104 -7.105 -5.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.362 -5.185 -6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.320 -6.342 -5.123 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.821 -5.541 -4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.925 -3.435 -4.850 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.676 -3.806 -3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.052 -1.680 -3.328 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.371 -1.014 -2.041 1.00 0.00 H new