USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 1 TRP N :NH3+ -170:sc= -3.9! (180deg=-4.39!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 72:sc= 0.0771 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 10 LYS NZ :NH3+ -116:sc= -0.0749 (180deg=-0.895) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.471 -0.019 0.090 1.00 44.42 N ATOM 2 CA TRP A 1 2.212 -0.006 -1.167 1.00 12.02 C ATOM 3 C TRP A 1 3.393 -0.969 -1.113 1.00 14.05 C ATOM 4 O TRP A 1 3.311 -2.034 -0.500 1.00 53.11 O ATOM 5 CB TRP A 1 2.705 1.408 -1.478 1.00 11.12 C ATOM 6 CG TRP A 1 3.708 1.918 -0.488 1.00 41.40 C ATOM 7 CD1 TRP A 1 5.047 2.092 -0.693 1.00 61.15 C ATOM 8 CD2 TRP A 1 3.452 2.319 0.862 1.00 1.24 C ATOM 9 NE1 TRP A 1 5.639 2.576 0.448 1.00 11.31 N ATOM 10 CE2 TRP A 1 4.682 2.725 1.417 1.00 51.33 C ATOM 11 CE3 TRP A 1 2.304 2.377 1.657 1.00 72.43 C ATOM 12 CZ2 TRP A 1 4.793 3.180 2.728 1.00 40.32 C ATOM 13 CZ3 TRP A 1 2.416 2.828 2.958 1.00 51.11 C ATOM 14 CH2 TRP A 1 3.653 3.226 3.483 1.00 73.11 C ATOM 0 H1 TRP A 1 0.582 0.509 -0.025 1.00 44.42 H new ATOM 0 H2 TRP A 1 1.258 -1.001 0.357 1.00 44.42 H new ATOM 0 H3 TRP A 1 2.044 0.426 0.835 1.00 44.42 H new ATOM 0 HA TRP A 1 1.538 -0.331 -1.960 1.00 12.02 H new ATOM 0 HB2 TRP A 1 3.149 1.420 -2.473 1.00 11.12 H new ATOM 0 HB3 TRP A 1 1.852 2.086 -1.502 1.00 11.12 H new ATOM 0 HD1 TRP A 1 5.565 1.880 -1.617 1.00 61.15 H new ATOM 0 HE1 TRP A 1 6.630 2.790 0.556 1.00 11.31 H new ATOM 0 HE3 TRP A 1 1.346 2.074 1.261 1.00 72.43 H new ATOM 0 HZ2 TRP A 1 5.746 3.486 3.135 1.00 40.32 H new ATOM 0 HZ3 TRP A 1 1.535 2.875 3.581 1.00 51.11 H new ATOM 0 HH2 TRP A 1 3.707 3.576 4.503 1.00 73.11 H new ATOM 25 N LYS A 2 4.491 -0.589 -1.757 1.00 12.35 N ATOM 26 CA LYS A 2 5.690 -1.418 -1.781 1.00 0.34 C ATOM 27 C LYS A 2 6.126 -1.785 -0.366 1.00 31.21 C ATOM 28 O LYS A 2 6.629 -2.884 -0.126 1.00 14.22 O ATOM 29 CB LYS A 2 6.825 -0.688 -2.502 1.00 42.40 C ATOM 30 CG LYS A 2 8.051 -0.460 -1.634 1.00 34.12 C ATOM 31 CD LYS A 2 7.980 0.873 -0.908 1.00 33.35 C ATOM 32 CE LYS A 2 9.314 1.234 -0.274 1.00 23.35 C ATOM 33 NZ LYS A 2 9.222 2.474 0.545 1.00 41.31 N ATOM 0 H LYS A 2 4.575 0.289 -2.270 1.00 12.35 H new ATOM 0 HA LYS A 2 5.456 -2.336 -2.320 1.00 0.34 H new ATOM 0 HB2 LYS A 2 7.115 -1.263 -3.381 1.00 42.40 H new ATOM 0 HB3 LYS A 2 6.458 0.275 -2.858 1.00 42.40 H new ATOM 0 HG2 LYS A 2 8.138 -1.267 -0.907 1.00 34.12 H new ATOM 0 HG3 LYS A 2 8.947 -0.491 -2.253 1.00 34.12 H new ATOM 0 HD2 LYS A 2 7.685 1.655 -1.608 1.00 33.35 H new ATOM 0 HD3 LYS A 2 7.210 0.828 -0.138 1.00 33.35 H new ATOM 0 HE2 LYS A 2 9.653 0.409 0.353 1.00 23.35 H new ATOM 0 HE3 LYS A 2 10.062 1.369 -1.055 1.00 23.35 H new ATOM 0 HZ1 LYS A 2 10.152 2.686 0.960 1.00 41.31 H new ATOM 0 HZ2 LYS A 2 8.923 3.267 -0.058 1.00 41.31 H new ATOM 0 HZ3 LYS A 2 8.527 2.337 1.306 1.00 41.31 H new ATOM 47 N LEU A 3 5.929 -0.861 0.568 1.00 43.23 N ATOM 48 CA LEU A 3 6.301 -1.088 1.960 1.00 72.31 C ATOM 49 C LEU A 3 5.324 -2.046 2.635 1.00 51.13 C ATOM 50 O LEU A 3 5.621 -2.615 3.686 1.00 3.40 O ATOM 51 CB LEU A 3 6.340 0.238 2.721 1.00 5.00 C ATOM 52 CG LEU A 3 6.733 0.154 4.197 1.00 72.35 C ATOM 53 CD1 LEU A 3 5.523 -0.188 5.052 1.00 72.31 C ATOM 54 CD2 LEU A 3 7.837 -0.874 4.397 1.00 44.32 C ATOM 0 H LEU A 3 5.514 0.053 0.386 1.00 43.23 H new ATOM 0 HA LEU A 3 7.293 -1.538 1.976 1.00 72.31 H new ATOM 0 HB2 LEU A 3 7.041 0.903 2.216 1.00 5.00 H new ATOM 0 HB3 LEU A 3 5.356 0.702 2.654 1.00 5.00 H new ATOM 0 HG LEU A 3 7.110 1.128 4.509 1.00 72.35 H new ATOM 0 HD11 LEU A 3 5.821 -0.244 6.099 1.00 72.31 H new ATOM 0 HD12 LEU A 3 4.763 0.584 4.932 1.00 72.31 H new ATOM 0 HD13 LEU A 3 5.116 -1.150 4.739 1.00 72.31 H new ATOM 0 HD21 LEU A 3 8.104 -0.920 5.453 1.00 44.32 H new ATOM 0 HD22 LEU A 3 7.487 -1.852 4.068 1.00 44.32 H new ATOM 0 HD23 LEU A 3 8.712 -0.587 3.814 1.00 44.32 H new ATOM 66 N LEU A 4 4.158 -2.221 2.023 1.00 71.42 N ATOM 67 CA LEU A 4 3.137 -3.113 2.563 1.00 50.41 C ATOM 68 C LEU A 4 3.222 -4.492 1.918 1.00 73.14 C ATOM 69 O LEU A 4 2.967 -5.508 2.565 1.00 42.23 O ATOM 70 CB LEU A 4 1.745 -2.518 2.342 1.00 32.43 C ATOM 71 CG LEU A 4 1.249 -1.552 3.419 1.00 61.22 C ATOM 72 CD1 LEU A 4 1.266 -2.221 4.785 1.00 42.43 C ATOM 73 CD2 LEU A 4 2.096 -0.288 3.431 1.00 15.32 C ATOM 0 H LEU A 4 3.896 -1.757 1.153 1.00 71.42 H new ATOM 0 HA LEU A 4 3.313 -3.222 3.633 1.00 50.41 H new ATOM 0 HB2 LEU A 4 1.743 -1.996 1.385 1.00 32.43 H new ATOM 0 HB3 LEU A 4 1.031 -3.337 2.260 1.00 32.43 H new ATOM 0 HG LEU A 4 0.221 -1.275 3.187 1.00 61.22 H new ATOM 0 HD11 LEU A 4 0.910 -1.519 5.539 1.00 42.43 H new ATOM 0 HD12 LEU A 4 0.617 -3.096 4.769 1.00 42.43 H new ATOM 0 HD13 LEU A 4 2.283 -2.528 5.027 1.00 42.43 H new ATOM 0 HD21 LEU A 4 1.729 0.388 4.203 1.00 15.32 H new ATOM 0 HD22 LEU A 4 3.134 -0.548 3.639 1.00 15.32 H new ATOM 0 HD23 LEU A 4 2.032 0.202 2.459 1.00 15.32 H new ATOM 85 N SER A 5 3.583 -4.520 0.639 1.00 72.33 N ATOM 86 CA SER A 5 3.700 -5.775 -0.095 1.00 72.10 C ATOM 87 C SER A 5 5.040 -6.448 0.189 1.00 15.50 C ATOM 88 O SER A 5 5.125 -7.672 0.286 1.00 43.04 O ATOM 89 CB SER A 5 3.549 -5.528 -1.597 1.00 53.12 C ATOM 90 OG SER A 5 2.387 -4.766 -1.874 1.00 53.33 O ATOM 0 H SER A 5 3.799 -3.688 0.090 1.00 72.33 H new ATOM 0 HA SER A 5 2.902 -6.438 0.239 1.00 72.10 H new ATOM 0 HB2 SER A 5 4.429 -5.005 -1.973 1.00 53.12 H new ATOM 0 HB3 SER A 5 3.496 -6.482 -2.122 1.00 53.12 H new ATOM 0 HG SER A 5 2.525 -3.841 -1.581 1.00 53.33 H new ATOM 96 N LYS A 6 6.084 -5.638 0.322 1.00 44.41 N ATOM 97 CA LYS A 6 7.421 -6.151 0.596 1.00 22.22 C ATOM 98 C LYS A 6 7.497 -6.752 1.996 1.00 13.43 C ATOM 99 O LYS A 6 8.201 -7.735 2.223 1.00 74.32 O ATOM 100 CB LYS A 6 8.458 -5.035 0.452 1.00 63.13 C ATOM 101 CG LYS A 6 8.517 -4.101 1.648 1.00 41.11 C ATOM 102 CD LYS A 6 9.392 -2.891 1.368 1.00 42.32 C ATOM 103 CE LYS A 6 10.835 -3.295 1.104 1.00 55.11 C ATOM 104 NZ LYS A 6 11.761 -2.749 2.134 1.00 31.34 N ATOM 0 H LYS A 6 6.030 -4.622 0.244 1.00 44.41 H new ATOM 0 HA LYS A 6 7.637 -6.935 -0.130 1.00 22.22 H new ATOM 0 HB2 LYS A 6 9.441 -5.481 0.301 1.00 63.13 H new ATOM 0 HB3 LYS A 6 8.232 -4.453 -0.442 1.00 63.13 H new ATOM 0 HG2 LYS A 6 7.510 -3.772 1.903 1.00 41.11 H new ATOM 0 HG3 LYS A 6 8.905 -4.640 2.513 1.00 41.11 H new ATOM 0 HD2 LYS A 6 9.001 -2.350 0.506 1.00 42.32 H new ATOM 0 HD3 LYS A 6 9.354 -2.209 2.217 1.00 42.32 H new ATOM 0 HE2 LYS A 6 10.911 -4.382 1.088 1.00 55.11 H new ATOM 0 HE3 LYS A 6 11.137 -2.940 0.119 1.00 55.11 H new ATOM 0 HZ1 LYS A 6 12.734 -3.046 1.919 1.00 31.34 H new ATOM 0 HZ2 LYS A 6 11.708 -1.710 2.133 1.00 31.34 H new ATOM 0 HZ3 LYS A 6 11.489 -3.108 3.071 1.00 31.34 H new ATOM 118 N ALA A 7 6.766 -6.154 2.932 1.00 41.22 N ATOM 119 CA ALA A 7 6.748 -6.632 4.309 1.00 61.14 C ATOM 120 C ALA A 7 5.733 -7.757 4.486 1.00 44.52 C ATOM 121 O ALA A 7 5.973 -8.709 5.228 1.00 53.40 O ATOM 122 CB ALA A 7 6.441 -5.486 5.261 1.00 31.34 C ATOM 0 H ALA A 7 6.179 -5.338 2.761 1.00 41.22 H new ATOM 0 HA ALA A 7 7.736 -7.029 4.543 1.00 61.14 H new ATOM 0 HB1 ALA A 7 6.431 -5.857 6.286 1.00 31.34 H new ATOM 0 HB2 ALA A 7 7.206 -4.716 5.162 1.00 31.34 H new ATOM 0 HB3 ALA A 7 5.466 -5.063 5.019 1.00 31.34 H new ATOM 128 N GLN A 8 4.601 -7.639 3.800 1.00 13.35 N ATOM 129 CA GLN A 8 3.549 -8.646 3.884 1.00 4.44 C ATOM 130 C GLN A 8 3.914 -9.883 3.070 1.00 1.41 C ATOM 131 O GLN A 8 3.483 -10.992 3.383 1.00 53.32 O ATOM 132 CB GLN A 8 2.221 -8.069 3.391 1.00 63.01 C ATOM 133 CG GLN A 8 1.096 -9.090 3.341 1.00 50.21 C ATOM 134 CD GLN A 8 -0.257 -8.483 3.657 1.00 62.11 C ATOM 135 OE1 GLN A 8 -0.610 -7.422 3.142 1.00 4.31 O ATOM 136 NE2 GLN A 8 -1.023 -9.155 4.508 1.00 73.43 N ATOM 0 H GLN A 8 4.389 -6.857 3.180 1.00 13.35 H new ATOM 0 HA GLN A 8 3.443 -8.939 4.929 1.00 4.44 H new ATOM 0 HB2 GLN A 8 1.926 -7.248 4.044 1.00 63.01 H new ATOM 0 HB3 GLN A 8 2.364 -7.649 2.395 1.00 63.01 H new ATOM 0 HG2 GLN A 8 1.065 -9.542 2.350 1.00 50.21 H new ATOM 0 HG3 GLN A 8 1.305 -9.891 4.050 1.00 50.21 H new ATOM 0 HE21 GLN A 8 -0.690 -10.031 4.911 1.00 73.43 H new ATOM 0 HE22 GLN A 8 -1.944 -8.795 4.758 1.00 73.43 H new ATOM 145 N GLU A 9 4.711 -9.683 2.025 1.00 73.23 N ATOM 146 CA GLU A 9 5.132 -10.783 1.165 1.00 32.42 C ATOM 147 C GLU A 9 5.752 -11.910 1.988 1.00 53.45 C ATOM 148 O GLU A 9 5.546 -13.089 1.701 1.00 64.24 O ATOM 149 CB GLU A 9 6.134 -10.289 0.120 1.00 1.23 C ATOM 150 CG GLU A 9 6.862 -11.409 -0.604 1.00 35.34 C ATOM 151 CD GLU A 9 5.913 -12.371 -1.293 1.00 0.12 C ATOM 152 OE1 GLU A 9 4.976 -11.897 -1.969 1.00 12.54 O ATOM 153 OE2 GLU A 9 6.107 -13.597 -1.157 1.00 3.34 O ATOM 0 H GLU A 9 5.078 -8.771 1.754 1.00 73.23 H new ATOM 0 HA GLU A 9 4.250 -11.171 0.656 1.00 32.42 H new ATOM 0 HB2 GLU A 9 5.609 -9.675 -0.612 1.00 1.23 H new ATOM 0 HB3 GLU A 9 6.867 -9.646 0.607 1.00 1.23 H new ATOM 0 HG2 GLU A 9 7.538 -10.980 -1.343 1.00 35.34 H new ATOM 0 HG3 GLU A 9 7.476 -11.959 0.109 1.00 35.34 H new ATOM 160 N LYS A 10 6.512 -11.537 3.012 1.00 70.05 N ATOM 161 CA LYS A 10 7.162 -12.513 3.877 1.00 24.53 C ATOM 162 C LYS A 10 6.253 -12.903 5.038 1.00 55.20 C ATOM 163 O LYS A 10 6.690 -13.542 5.995 1.00 11.33 O ATOM 164 CB LYS A 10 8.480 -11.951 4.415 1.00 63.22 C ATOM 165 CG LYS A 10 8.305 -10.722 5.289 1.00 3.42 C ATOM 166 CD LYS A 10 8.810 -9.468 4.596 1.00 42.45 C ATOM 167 CE LYS A 10 9.527 -8.543 5.568 1.00 55.23 C ATOM 168 NZ LYS A 10 8.634 -8.103 6.675 1.00 34.44 N ATOM 0 H LYS A 10 6.693 -10.565 3.263 1.00 70.05 H new ATOM 0 HA LYS A 10 7.368 -13.404 3.285 1.00 24.53 H new ATOM 0 HB2 LYS A 10 8.988 -12.726 4.989 1.00 63.22 H new ATOM 0 HB3 LYS A 10 9.128 -11.700 3.575 1.00 63.22 H new ATOM 0 HG2 LYS A 10 7.251 -10.600 5.541 1.00 3.42 H new ATOM 0 HG3 LYS A 10 8.843 -10.862 6.227 1.00 3.42 H new ATOM 0 HD2 LYS A 10 9.488 -9.745 3.789 1.00 42.45 H new ATOM 0 HD3 LYS A 10 7.972 -8.940 4.141 1.00 42.45 H new ATOM 0 HE2 LYS A 10 10.395 -9.055 5.983 1.00 55.23 H new ATOM 0 HE3 LYS A 10 9.898 -7.670 5.032 1.00 55.23 H new ATOM 0 HZ1 LYS A 10 8.497 -7.073 6.622 1.00 34.44 H new ATOM 0 HZ2 LYS A 10 7.714 -8.579 6.589 1.00 34.44 H new ATOM 0 HZ3 LYS A 10 9.067 -8.349 7.588 1.00 34.44 H new ATOM 182 N PHE A 11 4.985 -12.515 4.946 1.00 72.21 N ATOM 183 CA PHE A 11 4.013 -12.824 5.988 1.00 21.53 C ATOM 184 C PHE A 11 2.887 -13.696 5.441 1.00 71.42 C ATOM 185 O PHE A 11 2.314 -14.513 6.160 1.00 32.42 O ATOM 186 CB PHE A 11 3.436 -11.535 6.575 1.00 15.05 C ATOM 187 CG PHE A 11 4.460 -10.678 7.263 1.00 53.12 C ATOM 188 CD1 PHE A 11 5.612 -11.239 7.788 1.00 64.30 C ATOM 189 CD2 PHE A 11 4.269 -9.311 7.384 1.00 4.23 C ATOM 190 CE1 PHE A 11 6.557 -10.453 8.421 1.00 61.42 C ATOM 191 CE2 PHE A 11 5.211 -8.520 8.016 1.00 53.14 C ATOM 192 CZ PHE A 11 6.355 -9.092 8.536 1.00 63.04 C ATOM 0 H PHE A 11 4.607 -11.986 4.160 1.00 72.21 H new ATOM 0 HA PHE A 11 4.526 -13.376 6.776 1.00 21.53 H new ATOM 0 HB2 PHE A 11 2.969 -10.959 5.776 1.00 15.05 H new ATOM 0 HB3 PHE A 11 2.650 -11.789 7.286 1.00 15.05 H new ATOM 0 HD1 PHE A 11 5.774 -12.303 7.702 1.00 64.30 H new ATOM 0 HD2 PHE A 11 3.375 -8.859 6.981 1.00 4.23 H new ATOM 0 HE1 PHE A 11 7.452 -10.903 8.825 1.00 61.42 H new ATOM 0 HE2 PHE A 11 5.052 -7.455 8.103 1.00 53.14 H new ATOM 0 HZ PHE A 11 7.091 -8.476 9.032 1.00 63.04 H new ATOM 202 N GLY A 12 2.575 -13.515 4.161 1.00 32.20 N ATOM 203 CA GLY A 12 1.518 -14.291 3.538 1.00 24.11 C ATOM 204 C GLY A 12 1.725 -15.784 3.697 1.00 60.32 C ATOM 205 O GLY A 12 2.498 -16.393 2.956 1.00 14.25 O ATOM 0 H GLY A 12 3.035 -12.845 3.545 1.00 32.20 H new ATOM 0 HA2 GLY A 12 0.560 -14.011 3.976 1.00 24.11 H new ATOM 0 HA3 GLY A 12 1.468 -14.045 2.477 1.00 24.11 H new TER 209 GLY A 12