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= -0.12 X(o=-0.12,f=-0.072) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0652) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.701 5.002 -7.362 1.00 0.00 N ATOM 63 CA LEU A 6 -0.221 4.054 -6.754 1.00 0.00 C ATOM 64 C LEU A 6 -0.612 3.026 -7.815 1.00 0.00 C ATOM 65 O LEU A 6 -0.650 1.832 -7.530 1.00 0.00 O ATOM 66 CB LEU A 6 -1.430 4.822 -6.192 1.00 0.00 C ATOM 67 CG LEU A 6 -2.510 4.007 -5.455 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.489 3.288 -6.394 1.00 0.00 C ATOM 69 CD2 LEU A 6 -1.918 3.030 -4.433 1.00 0.00 C ATOM 0 HA LEU A 6 0.235 3.520 -5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.056 5.583 -5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.910 5.346 -7.019 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.090 4.751 -4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.220 2.735 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.004 4.022 -7.014 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.939 2.596 -7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.724 2.483 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.258 2.327 -4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.350 3.585 -3.686 1.00 0.00 H new ATOM 81 N GLN A 7 -0.875 3.490 -9.045 1.00 0.00 N ATOM 82 CA GLN A 7 -1.201 2.656 -10.194 1.00 0.00 C ATOM 83 C GLN A 7 -0.250 1.462 -10.327 1.00 0.00 C ATOM 84 O GLN A 7 -0.700 0.337 -10.531 1.00 0.00 O ATOM 85 CB GLN A 7 -1.171 3.526 -11.460 1.00 0.00 C ATOM 86 CG GLN A 7 -1.683 2.815 -12.720 1.00 0.00 C ATOM 87 CD GLN A 7 -3.115 2.304 -12.570 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.065 3.014 -12.897 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.252 1.069 -12.075 1.00 0.00 N ATOM 0 H GLN A 7 -0.865 4.486 -9.267 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.199 2.241 -10.053 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.773 4.418 -11.289 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.148 3.860 -11.634 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.634 3.502 -13.565 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.025 1.977 -12.952 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.426 0.527 -11.821 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.182 0.669 -11.951 1.00 0.00 H new ATOM 97 N TRP A 8 1.059 1.709 -10.195 1.00 0.00 N ATOM 98 CA TRP A 8 2.091 0.686 -10.270 1.00 0.00 C ATOM 99 C TRP A 8 1.928 -0.376 -9.176 1.00 0.00 C ATOM 100 O TRP A 8 2.082 -1.563 -9.456 1.00 0.00 O ATOM 101 CB TRP A 8 3.477 1.339 -10.233 1.00 0.00 C ATOM 102 CG TRP A 8 3.848 2.046 -8.964 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.493 3.307 -8.631 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.655 1.556 -7.852 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.019 3.636 -7.399 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.755 2.592 -6.877 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.308 0.338 -7.563 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.474 2.432 -5.683 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.033 0.167 -6.369 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.121 1.212 -5.432 1.00 0.00 C ATOM 0 H TRP A 8 1.430 2.645 -10.030 1.00 0.00 H new ATOM 0 HA TRP A 8 1.984 0.161 -11.219 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.223 0.568 -10.425 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.540 2.054 -11.053 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.887 3.961 -9.240 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.882 4.534 -6.935 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.250 -0.476 -8.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.529 3.238 -4.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.525 -0.774 -6.171 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.685 1.076 -4.521 1.00 0.00 H new ATOM 121 N LEU A 9 1.597 0.034 -7.943 1.00 0.00 N ATOM 122 CA LEU A 9 1.312 -0.894 -6.856 1.00 0.00 C ATOM 123 C LEU A 9 0.068 -1.725 -7.167 1.00 0.00 C ATOM 124 O LEU A 9 0.081 -2.931 -6.950 1.00 0.00 O ATOM 125 CB LEU A 9 1.136 -0.156 -5.520 1.00 0.00 C ATOM 126 CG LEU A 9 2.452 0.347 -4.914 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.145 1.313 -3.765 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.311 -0.810 -4.382 1.00 0.00 C ATOM 0 H LEU A 9 1.521 1.016 -7.679 1.00 0.00 H new ATOM 0 HA LEU A 9 2.168 -1.563 -6.763 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.468 0.692 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.650 -0.823 -4.808 1.00 0.00 H new ATOM 0 HG LEU A 9 3.012 0.853 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.079 1.672 -3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.572 2.159 -4.144 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.566 0.796 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.235 -0.413 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.761 -1.346 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.548 -1.492 -5.198 1.00 0.00 H new ATOM 140 N ALA A 10 -0.998 -1.098 -7.677 1.00 0.00 N ATOM 141 CA ALA A 10 -2.228 -1.796 -8.032 1.00 0.00 C ATOM 142 C ALA A 10 -1.972 -2.883 -9.082 1.00 0.00 C ATOM 143 O ALA A 10 -2.435 -4.013 -8.925 1.00 0.00 O ATOM 144 CB ALA A 10 -3.276 -0.787 -8.500 1.00 0.00 C ATOM 0 H ALA A 10 -1.027 -0.094 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.612 -2.304 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.194 -1.312 -8.765 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.482 -0.078 -7.698 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.901 -0.251 -9.372 1.00 0.00 H new ATOM 150 N GLU A 11 -1.206 -2.553 -10.131 1.00 0.00 N ATOM 151 CA GLU A 11 -0.763 -3.513 -11.135 1.00 0.00 C ATOM 152 C GLU A 11 0.032 -4.646 -10.482 1.00 0.00 C ATOM 153 O GLU A 11 -0.265 -5.814 -10.716 1.00 0.00 O ATOM 154 CB GLU A 11 0.092 -2.813 -12.200 1.00 0.00 C ATOM 155 CG GLU A 11 -0.739 -1.876 -13.080 1.00 0.00 C ATOM 156 CD GLU A 11 0.153 -1.096 -14.040 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.654 -0.033 -13.614 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.323 -1.579 -15.180 1.00 0.00 O ATOM 0 H GLU A 11 -0.877 -1.603 -10.302 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.644 -3.939 -11.615 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.884 -2.244 -11.712 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.577 -3.563 -12.826 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.470 -2.455 -13.645 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.298 -1.182 -12.452 1.00 0.00 H new ATOM 165 N LYS A 12 1.035 -4.295 -9.667 1.00 0.00 N ATOM 166 CA LYS A 12 1.917 -5.236 -8.986 1.00 0.00 C ATOM 167 C LYS A 12 1.128 -6.234 -8.132 1.00 0.00 C ATOM 168 O LYS A 12 1.413 -7.429 -8.168 1.00 0.00 O ATOM 169 CB LYS A 12 2.938 -4.450 -8.152 1.00 0.00 C ATOM 170 CG LYS A 12 3.950 -5.358 -7.446 1.00 0.00 C ATOM 171 CD LYS A 12 4.985 -4.498 -6.708 1.00 0.00 C ATOM 172 CE LYS A 12 6.004 -5.354 -5.950 1.00 0.00 C ATOM 173 NZ LYS A 12 5.383 -6.092 -4.837 1.00 0.00 N ATOM 0 H LYS A 12 1.257 -3.321 -9.461 1.00 0.00 H new ATOM 0 HA LYS A 12 2.450 -5.829 -9.729 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.471 -3.754 -8.800 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.411 -3.853 -7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.437 -6.013 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.447 -6.000 -8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.506 -3.863 -7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.474 -3.837 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.469 -6.060 -6.639 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.798 -4.715 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.124 -6.536 -4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.832 -5.434 -4.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.753 -6.827 -5.217 1.00 0.00 H new ATOM 187 N TYR A 13 0.138 -5.749 -7.371 1.00 0.00 N ATOM 188 CA TYR A 13 -0.724 -6.583 -6.544 1.00 0.00 C ATOM 189 C TYR A 13 -1.476 -7.587 -7.418 1.00 0.00 C ATOM 190 O TYR A 13 -1.497 -8.777 -7.106 1.00 0.00 O ATOM 191 CB TYR A 13 -1.714 -5.717 -5.749 1.00 0.00 C ATOM 192 CG TYR A 13 -1.138 -4.650 -4.830 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.163 -4.749 -4.293 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.948 -3.553 -4.479 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.637 -3.770 -3.403 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.468 -2.567 -3.600 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.183 -2.685 -3.047 1.00 0.00 C ATOM 198 OH TYR A 13 0.269 -1.741 -2.172 1.00 0.00 O ATOM 0 H TYR A 13 -0.084 -4.755 -7.316 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.103 -7.130 -5.834 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.376 -5.225 -6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.332 -6.382 -5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.797 -5.580 -4.567 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.944 -3.469 -4.888 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.632 -3.851 -2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.088 -1.719 -3.350 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.424 -1.061 -2.037 1.00 0.00 H new