USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 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= -0.123 X(o=-0.12,f=-0.29) 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 62 N LEU A 6 0.646 4.930 -7.292 1.00 0.00 N ATOM 63 CA LEU A 6 -0.341 4.000 -6.767 1.00 0.00 C ATOM 64 C LEU A 6 -0.734 3.004 -7.860 1.00 0.00 C ATOM 65 O LEU A 6 -0.923 1.824 -7.573 1.00 0.00 O ATOM 66 CB LEU A 6 -1.559 4.786 -6.257 1.00 0.00 C ATOM 67 CG LEU A 6 -2.691 3.903 -5.703 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.233 3.063 -4.504 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.858 4.800 -5.276 1.00 0.00 C ATOM 0 HA LEU A 6 0.076 3.438 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.233 5.473 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.953 5.394 -7.072 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.998 3.215 -6.491 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.065 2.456 -4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.413 2.412 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.896 3.723 -3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.666 4.183 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.521 5.493 -4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.218 5.363 -6.137 1.00 0.00 H new ATOM 81 N GLN A 7 -0.849 3.476 -9.111 1.00 0.00 N ATOM 82 CA GLN A 7 -1.131 2.640 -10.271 1.00 0.00 C ATOM 83 C GLN A 7 -0.167 1.453 -10.329 1.00 0.00 C ATOM 84 O GLN A 7 -0.606 0.315 -10.458 1.00 0.00 O ATOM 85 CB GLN A 7 -1.066 3.477 -11.565 1.00 0.00 C ATOM 86 CG GLN A 7 -2.439 3.595 -12.240 1.00 0.00 C ATOM 87 CD GLN A 7 -2.981 2.236 -12.685 1.00 0.00 C ATOM 88 OE1 GLN A 7 -2.247 1.438 -13.264 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.261 1.971 -12.396 1.00 0.00 N ATOM 0 H GLN A 7 -0.746 4.465 -9.340 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.142 2.242 -10.177 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.688 4.473 -11.334 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.359 3.020 -12.258 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.144 4.057 -11.549 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.362 4.255 -13.104 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.830 2.667 -11.914 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.668 1.073 -12.658 1.00 0.00 H new ATOM 97 N TRP A 8 1.139 1.719 -10.203 1.00 0.00 N ATOM 98 CA TRP A 8 2.177 0.698 -10.224 1.00 0.00 C ATOM 99 C TRP A 8 1.977 -0.351 -9.124 1.00 0.00 C ATOM 100 O TRP A 8 2.116 -1.542 -9.391 1.00 0.00 O ATOM 101 CB TRP A 8 3.561 1.352 -10.153 1.00 0.00 C ATOM 102 CG TRP A 8 3.893 2.083 -8.887 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.541 3.354 -8.596 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.656 1.610 -7.737 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.031 3.707 -7.356 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.736 2.668 -6.784 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.286 0.393 -7.398 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.412 2.529 -5.563 1.00 0.00 C ATOM 109 CZ3 TRP A 8 5.969 0.243 -6.176 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.035 1.309 -5.261 1.00 0.00 C ATOM 0 H TRP A 8 1.502 2.664 -10.082 1.00 0.00 H new ATOM 0 HA TRP A 8 2.104 0.159 -11.169 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.312 0.577 -10.306 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.650 2.052 -10.984 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.961 3.999 -9.240 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.890 4.618 -6.919 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.243 -0.437 -8.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.452 3.351 -4.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.445 -0.697 -5.940 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.564 1.189 -4.327 1.00 0.00 H new ATOM 121 N LEU A 9 1.629 0.078 -7.902 1.00 0.00 N ATOM 122 CA LEU A 9 1.335 -0.834 -6.802 1.00 0.00 C ATOM 123 C LEU A 9 0.132 -1.713 -7.134 1.00 0.00 C ATOM 124 O LEU A 9 0.202 -2.924 -6.964 1.00 0.00 O ATOM 125 CB LEU A 9 1.080 -0.063 -5.498 1.00 0.00 C ATOM 126 CG LEU A 9 2.360 0.458 -4.830 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.984 1.436 -3.712 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.198 -0.684 -4.236 1.00 0.00 C ATOM 0 H LEU A 9 1.545 1.064 -7.655 1.00 0.00 H new ATOM 0 HA LEU A 9 2.207 -1.473 -6.660 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.421 0.780 -5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.554 -0.713 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 9 2.958 0.956 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.890 1.809 -3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.425 2.272 -4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.369 0.924 -2.972 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.095 -0.274 -3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.611 -1.213 -3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.483 -1.376 -5.028 1.00 0.00 H new ATOM 140 N ALA A 10 -0.966 -1.114 -7.606 1.00 0.00 N ATOM 141 CA ALA A 10 -2.187 -1.832 -7.945 1.00 0.00 C ATOM 142 C ALA A 10 -1.942 -2.874 -9.044 1.00 0.00 C ATOM 143 O ALA A 10 -2.372 -4.020 -8.915 1.00 0.00 O ATOM 144 CB ALA A 10 -3.267 -0.824 -8.337 1.00 0.00 C ATOM 0 H ALA A 10 -1.027 -0.108 -7.763 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.530 -2.389 -7.073 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.184 -1.354 -8.592 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.457 -0.151 -7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.930 -0.246 -9.198 1.00 0.00 H new ATOM 150 N GLU A 11 -1.223 -2.488 -10.105 1.00 0.00 N ATOM 151 CA GLU A 11 -0.788 -3.387 -11.166 1.00 0.00 C ATOM 152 C GLU A 11 0.040 -4.540 -10.594 1.00 0.00 C ATOM 153 O GLU A 11 -0.183 -5.694 -10.955 1.00 0.00 O ATOM 154 CB GLU A 11 0.038 -2.613 -12.203 1.00 0.00 C ATOM 155 CG GLU A 11 -0.832 -1.682 -13.051 1.00 0.00 C ATOM 156 CD GLU A 11 0.027 -0.779 -13.931 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.558 0.213 -13.386 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.146 -1.101 -15.133 1.00 0.00 O ATOM 0 H GLU A 11 -0.925 -1.523 -10.247 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.672 -3.804 -11.649 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.804 -2.029 -11.693 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.555 -3.318 -12.854 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.502 -2.273 -13.675 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.459 -1.072 -12.400 1.00 0.00 H new ATOM 165 N LYS A 12 0.996 -4.227 -9.711 1.00 0.00 N ATOM 166 CA LYS A 12 1.883 -5.202 -9.093 1.00 0.00 C ATOM 167 C LYS A 12 1.104 -6.195 -8.224 1.00 0.00 C ATOM 168 O LYS A 12 1.390 -7.390 -8.265 1.00 0.00 O ATOM 169 CB LYS A 12 2.985 -4.461 -8.319 1.00 0.00 C ATOM 170 CG LYS A 12 4.063 -5.384 -7.730 1.00 0.00 C ATOM 171 CD LYS A 12 3.803 -5.843 -6.286 1.00 0.00 C ATOM 172 CE LYS A 12 3.928 -4.697 -5.274 1.00 0.00 C ATOM 173 NZ LYS A 12 3.874 -5.200 -3.892 1.00 0.00 N ATOM 0 H LYS A 12 1.172 -3.270 -9.405 1.00 0.00 H new ATOM 0 HA LYS A 12 2.362 -5.804 -9.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.461 -3.741 -8.985 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.527 -3.892 -7.510 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.153 -6.265 -8.365 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.022 -4.867 -7.764 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.804 -6.275 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.509 -6.632 -6.026 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.867 -4.167 -5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.125 -3.978 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.961 -4.403 -3.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.967 -5.685 -3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.656 -5.868 -3.735 1.00 0.00 H new ATOM 187 N TYR A 13 0.117 -5.715 -7.454 1.00 0.00 N ATOM 188 CA TYR A 13 -0.726 -6.549 -6.605 1.00 0.00 C ATOM 189 C TYR A 13 -1.478 -7.581 -7.449 1.00 0.00 C ATOM 190 O TYR A 13 -1.472 -8.765 -7.119 1.00 0.00 O ATOM 191 CB TYR A 13 -1.721 -5.692 -5.807 1.00 0.00 C ATOM 192 CG TYR A 13 -1.166 -4.619 -4.883 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.143 -4.681 -4.361 1.00 0.00 C ATOM 194 CD2 TYR A 13 -2.016 -3.568 -4.486 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.588 -3.706 -3.452 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.567 -2.588 -3.586 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.267 -2.664 -3.059 1.00 0.00 C ATOM 198 OH TYR A 13 0.167 -1.726 -2.168 1.00 0.00 O ATOM 0 H TYR A 13 -0.116 -4.723 -7.407 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.081 -7.072 -5.899 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.388 -5.206 -6.519 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.333 -6.365 -5.206 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.805 -5.480 -4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.021 -3.516 -4.877 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.591 -3.758 -3.054 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.220 -1.777 -3.299 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.547 -1.075 -2.004 1.00 0.00 H new