USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 Set 1.1: A 12 LYS NZ :NH3+ -150:sc= 0.23 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.22 USER MOD Single : A 7 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.088) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.348 4.856 -7.910 1.00 0.00 N ATOM 46 CA LEU A 6 0.664 3.666 -7.432 1.00 0.00 C ATOM 47 C LEU A 6 0.605 2.626 -8.556 1.00 0.00 C ATOM 48 O LEU A 6 0.395 1.448 -8.283 1.00 0.00 O ATOM 49 CB LEU A 6 -0.759 4.032 -6.977 1.00 0.00 C ATOM 50 CG LEU A 6 -0.872 4.802 -5.648 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.388 3.974 -4.452 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.176 6.168 -5.662 1.00 0.00 C ATOM 0 HA LEU A 6 1.209 3.248 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.226 4.630 -7.760 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.338 3.113 -6.890 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.939 4.991 -5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.488 4.561 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.989 3.069 -4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.658 3.703 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.299 6.649 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.886 6.033 -5.868 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.619 6.794 -6.436 1.00 0.00 H new ATOM 64 N GLN A 7 0.742 3.061 -9.818 1.00 0.00 N ATOM 65 CA GLN A 7 0.500 2.243 -10.996 1.00 0.00 C ATOM 66 C GLN A 7 1.451 1.047 -11.065 1.00 0.00 C ATOM 67 O GLN A 7 0.996 -0.084 -11.235 1.00 0.00 O ATOM 68 CB GLN A 7 0.609 3.125 -12.250 1.00 0.00 C ATOM 69 CG GLN A 7 0.267 2.385 -13.550 1.00 0.00 C ATOM 70 CD GLN A 7 -1.181 1.901 -13.582 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.054 2.606 -14.086 1.00 0.00 O ATOM 72 NE2 GLN A 7 -1.430 0.701 -13.044 1.00 0.00 N ATOM 0 H GLN A 7 1.031 4.013 -10.043 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.506 1.828 -10.936 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.058 3.980 -12.142 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.623 3.518 -12.321 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.445 3.046 -14.398 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.935 1.531 -13.665 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.669 0.156 -12.639 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.381 0.331 -13.039 1.00 0.00 H new ATOM 80 N TRP A 8 2.761 1.303 -10.935 1.00 0.00 N ATOM 81 CA TRP A 8 3.785 0.265 -10.915 1.00 0.00 C ATOM 82 C TRP A 8 3.547 -0.685 -9.735 1.00 0.00 C ATOM 83 O TRP A 8 3.657 -1.901 -9.871 1.00 0.00 O ATOM 84 CB TRP A 8 5.185 0.898 -10.856 1.00 0.00 C ATOM 85 CG TRP A 8 5.570 1.511 -9.544 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.353 2.792 -9.179 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.145 0.857 -8.370 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.735 2.977 -7.868 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.214 1.810 -7.313 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.568 -0.458 -8.073 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.671 1.478 -6.029 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.037 -0.797 -6.790 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.091 0.166 -5.770 1.00 0.00 C ATOM 0 H TRP A 8 3.136 2.247 -10.840 1.00 0.00 H new ATOM 0 HA TRP A 8 3.724 -0.318 -11.834 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.920 0.133 -11.107 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.248 1.666 -11.627 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.941 3.558 -9.819 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.671 3.865 -7.371 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.531 -1.215 -8.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.699 2.225 -5.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.359 -1.808 -6.588 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.455 -0.103 -4.789 1.00 0.00 H new ATOM 104 N LEU A 9 3.217 -0.108 -8.575 1.00 0.00 N ATOM 105 CA LEU A 9 3.033 -0.809 -7.315 1.00 0.00 C ATOM 106 C LEU A 9 1.872 -1.801 -7.451 1.00 0.00 C ATOM 107 O LEU A 9 1.985 -2.953 -7.037 1.00 0.00 O ATOM 108 CB LEU A 9 2.832 0.246 -6.208 1.00 0.00 C ATOM 109 CG LEU A 9 3.396 -0.149 -4.834 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.620 1.113 -3.990 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.455 -1.074 -4.063 1.00 0.00 C ATOM 0 H LEU A 9 3.067 0.897 -8.492 1.00 0.00 H new ATOM 0 HA LEU A 9 3.905 -1.404 -7.043 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.301 1.178 -6.524 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.765 0.445 -6.104 1.00 0.00 H new ATOM 0 HG LEU A 9 4.331 -0.679 -5.013 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.020 0.833 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.327 1.769 -4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.672 1.635 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.899 -1.324 -3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.501 -0.572 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.293 -1.987 -4.635 1.00 0.00 H new ATOM 123 N ALA A 10 0.783 -1.362 -8.092 1.00 0.00 N ATOM 124 CA ALA A 10 -0.387 -2.176 -8.364 1.00 0.00 C ATOM 125 C ALA A 10 -0.060 -3.338 -9.299 1.00 0.00 C ATOM 126 O ALA A 10 -0.270 -4.489 -8.925 1.00 0.00 O ATOM 127 CB ALA A 10 -1.519 -1.303 -8.914 1.00 0.00 C ATOM 0 H ALA A 10 0.698 -0.407 -8.441 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.724 -2.618 -7.426 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.392 -1.924 -9.115 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.778 -0.539 -8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.194 -0.825 -9.838 1.00 0.00 H new ATOM 133 N GLU A 11 0.454 -3.060 -10.504 1.00 0.00 N ATOM 134 CA GLU A 11 0.723 -4.119 -11.472 1.00 0.00 C ATOM 135 C GLU A 11 1.735 -5.141 -10.943 1.00 0.00 C ATOM 136 O GLU A 11 1.617 -6.326 -11.246 1.00 0.00 O ATOM 137 CB GLU A 11 1.068 -3.550 -12.857 1.00 0.00 C ATOM 138 CG GLU A 11 2.382 -2.763 -12.953 1.00 0.00 C ATOM 139 CD GLU A 11 3.643 -3.626 -12.908 1.00 0.00 C ATOM 140 OE1 GLU A 11 3.591 -4.758 -13.436 1.00 0.00 O ATOM 141 OE2 GLU A 11 4.649 -3.128 -12.357 1.00 0.00 O ATOM 0 H GLU A 11 0.688 -2.121 -10.825 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.199 -4.683 -11.613 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.110 -4.376 -13.567 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.253 -2.898 -13.173 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.381 -2.191 -13.881 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.420 -2.043 -12.135 1.00 0.00 H new ATOM 148 N LYS A 12 2.702 -4.694 -10.130 1.00 0.00 N ATOM 149 CA LYS A 12 3.699 -5.562 -9.526 1.00 0.00 C ATOM 150 C LYS A 12 3.069 -6.442 -8.442 1.00 0.00 C ATOM 151 O LYS A 12 3.054 -7.664 -8.577 1.00 0.00 O ATOM 152 CB LYS A 12 4.856 -4.711 -8.980 1.00 0.00 C ATOM 153 CG LYS A 12 5.952 -5.581 -8.352 1.00 0.00 C ATOM 154 CD LYS A 12 7.106 -4.713 -7.844 1.00 0.00 C ATOM 155 CE LYS A 12 8.178 -5.587 -7.187 1.00 0.00 C ATOM 156 NZ LYS A 12 9.228 -4.768 -6.557 1.00 0.00 N ATOM 0 H LYS A 12 2.807 -3.712 -9.877 1.00 0.00 H new ATOM 0 HA LYS A 12 4.101 -6.236 -10.283 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.282 -4.115 -9.787 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.474 -4.013 -8.235 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.536 -6.160 -7.528 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.323 -6.294 -9.088 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.541 -4.153 -8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.732 -3.983 -7.126 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.716 -6.229 -6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.625 -6.241 -7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.131 -5.284 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.328 -3.873 -7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.967 -4.568 -5.570 1.00 0.00 H new ATOM 170 N TYR A 13 2.593 -5.827 -7.351 1.00 0.00 N ATOM 171 CA TYR A 13 2.168 -6.543 -6.155 1.00 0.00 C ATOM 172 C TYR A 13 0.701 -6.961 -6.226 1.00 0.00 C ATOM 173 O TYR A 13 0.391 -8.128 -5.992 1.00 0.00 O ATOM 174 CB TYR A 13 2.440 -5.695 -4.907 1.00 0.00 C ATOM 175 CG TYR A 13 3.910 -5.407 -4.653 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.749 -6.420 -4.152 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.427 -4.114 -4.853 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.090 -6.135 -3.836 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.763 -3.827 -4.529 1.00 0.00 C ATOM 180 CZ TYR A 13 6.597 -4.838 -4.024 1.00 0.00 C ATOM 181 OH TYR A 13 7.898 -4.557 -3.722 1.00 0.00 O ATOM 0 H TYR A 13 2.494 -4.814 -7.279 1.00 0.00 H new ATOM 0 HA TYR A 13 2.753 -7.460 -6.092 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.908 -4.748 -5.003 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.027 -6.207 -4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.362 -7.418 -4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.794 -3.338 -5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.730 -6.914 -3.449 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.149 -2.828 -4.668 1.00 0.00 H new ATOM 0 HH TYR A 13 8.082 -3.614 -3.913 1.00 0.00 H new ATOM 191 N PHE A 14 -0.209 -6.023 -6.519 1.00 0.00 N ATOM 192 CA PHE A 14 -1.641 -6.290 -6.423 1.00 0.00 C ATOM 193 C PHE A 14 -2.059 -7.268 -7.525 1.00 0.00 C ATOM 194 O PHE A 14 -2.868 -8.157 -7.272 1.00 0.00 O ATOM 195 CB PHE A 14 -2.478 -5.001 -6.467 1.00 0.00 C ATOM 196 CG PHE A 14 -2.120 -3.877 -5.503 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.173 -4.044 -4.470 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.703 -2.611 -5.703 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.709 -2.930 -3.750 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.267 -1.503 -4.956 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.257 -1.659 -3.991 1.00 0.00 C ATOM 0 H PHE A 14 0.024 -5.078 -6.823 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.836 -6.746 -5.453 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.421 -4.602 -7.480 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.518 -5.273 -6.289 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.804 -5.031 -4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.489 -2.491 -6.434 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.069 -3.051 -3.011 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.708 -0.532 -5.124 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.903 -0.803 -3.436 1.00 0.00 H new ATOM 211 N GLN A 15 -1.474 -7.129 -8.723 1.00 0.00 N ATOM 212 CA GLN A 15 -1.591 -8.105 -9.801 1.00 0.00 C ATOM 213 C GLN A 15 -0.271 -8.877 -9.928 1.00 0.00 C ATOM 214 O GLN A 15 0.186 -9.163 -11.032 1.00 0.00 O ATOM 215 CB GLN A 15 -1.981 -7.407 -11.113 1.00 0.00 C ATOM 216 CG GLN A 15 -3.301 -6.626 -10.994 1.00 0.00 C ATOM 217 CD GLN A 15 -3.104 -5.118 -11.145 1.00 0.00 C ATOM 218 OE1 GLN A 15 -3.075 -4.390 -10.154 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.984 -4.658 -12.396 1.00 0.00 N ATOM 0 H GLN A 15 -0.900 -6.322 -8.968 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.382 -8.819 -9.573 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.184 -6.725 -11.409 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.073 -8.152 -11.904 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.997 -6.976 -11.756 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.757 -6.835 -10.026 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.015 -5.306 -13.183 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.862 -3.659 -12.563 1.00 0.00 H new