USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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= -3.85! (180deg=-4.36!) USER MOD Single : A 2 LYS NZ :NH3+ 149:sc= 0.651 (180deg=0.0397) USER MOD Single : A 5 SER OG : rot 71:sc= 0.0339 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) USER MOD Single : A 10 LYS NZ :NH3+ 147:sc= -0.0618 (180deg=-0.783) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.450 0.008 -0.082 1.00 42.21 N ATOM 2 CA TRP A 1 2.237 -0.007 -1.310 1.00 4.10 C ATOM 3 C TRP A 1 3.427 -0.951 -1.182 1.00 25.30 C ATOM 4 O TRP A 1 3.335 -2.000 -0.544 1.00 71.44 O ATOM 5 CB TRP A 1 2.724 1.404 -1.646 1.00 32.14 C ATOM 6 CG TRP A 1 3.681 1.959 -0.634 1.00 75.31 C ATOM 7 CD1 TRP A 1 5.023 2.150 -0.795 1.00 1.53 C ATOM 8 CD2 TRP A 1 3.368 2.391 0.694 1.00 14.24 C ATOM 9 NE1 TRP A 1 5.564 2.676 0.354 1.00 53.20 N ATOM 10 CE2 TRP A 1 4.569 2.834 1.282 1.00 13.11 C ATOM 11 CE3 TRP A 1 2.190 2.449 1.444 1.00 54.51 C ATOM 12 CZ2 TRP A 1 4.623 3.326 2.583 1.00 1.34 C ATOM 13 CZ3 TRP A 1 2.245 2.938 2.735 1.00 24.04 C ATOM 14 CH2 TRP A 1 3.455 3.372 3.294 1.00 32.13 C ATOM 0 H1 TRP A 1 0.560 0.520 -0.247 1.00 42.21 H new ATOM 0 H2 TRP A 1 1.240 -0.969 0.208 1.00 42.21 H new ATOM 0 H3 TRP A 1 1.989 0.484 0.670 1.00 42.21 H new ATOM 0 HA TRP A 1 1.598 -0.365 -2.117 1.00 4.10 H new ATOM 0 HB2 TRP A 1 3.207 1.391 -2.623 1.00 32.14 H new ATOM 0 HB3 TRP A 1 1.864 2.069 -1.725 1.00 32.14 H new ATOM 0 HD1 TRP A 1 5.578 1.922 -1.693 1.00 1.53 H new ATOM 0 HE1 TRP A 1 6.547 2.911 0.493 1.00 53.20 H new ATOM 0 HE3 TRP A 1 1.253 2.117 1.022 1.00 54.51 H new ATOM 0 HZ2 TRP A 1 5.554 3.660 3.016 1.00 1.34 H new ATOM 0 HZ3 TRP A 1 1.341 2.987 3.323 1.00 24.04 H new ATOM 0 HH2 TRP A 1 3.465 3.750 4.306 1.00 32.13 H new ATOM 25 N LYS A 2 4.546 -0.573 -1.792 1.00 12.14 N ATOM 26 CA LYS A 2 5.756 -1.385 -1.745 1.00 32.11 C ATOM 27 C LYS A 2 6.142 -1.703 -0.304 1.00 23.10 C ATOM 28 O LYS A 2 6.649 -2.787 -0.011 1.00 43.21 O ATOM 29 CB LYS A 2 6.908 -0.661 -2.445 1.00 70.43 C ATOM 30 CG LYS A 2 8.188 -0.624 -1.629 1.00 44.12 C ATOM 31 CD LYS A 2 8.221 0.576 -0.698 1.00 10.04 C ATOM 32 CE LYS A 2 8.970 1.744 -1.320 1.00 1.54 C ATOM 33 NZ LYS A 2 8.046 2.705 -1.984 1.00 3.10 N ATOM 0 H LYS A 2 4.640 0.292 -2.325 1.00 12.14 H new ATOM 0 HA LYS A 2 5.555 -2.322 -2.264 1.00 32.11 H new ATOM 0 HB2 LYS A 2 7.108 -1.151 -3.398 1.00 70.43 H new ATOM 0 HB3 LYS A 2 6.601 0.360 -2.670 1.00 70.43 H new ATOM 0 HG2 LYS A 2 8.275 -1.541 -1.046 1.00 44.12 H new ATOM 0 HG3 LYS A 2 9.047 -0.589 -2.299 1.00 44.12 H new ATOM 0 HD2 LYS A 2 7.202 0.881 -0.460 1.00 10.04 H new ATOM 0 HD3 LYS A 2 8.697 0.296 0.241 1.00 10.04 H new ATOM 0 HE2 LYS A 2 9.540 2.262 -0.549 1.00 1.54 H new ATOM 0 HE3 LYS A 2 9.688 1.368 -2.049 1.00 1.54 H new ATOM 0 HZ1 LYS A 2 8.443 3.664 -1.927 1.00 3.10 H new ATOM 0 HZ2 LYS A 2 7.927 2.439 -2.982 1.00 3.10 H new ATOM 0 HZ3 LYS A 2 7.122 2.684 -1.507 1.00 3.10 H new ATOM 47 N LEU A 3 5.899 -0.753 0.592 1.00 33.43 N ATOM 48 CA LEU A 3 6.220 -0.933 2.004 1.00 71.01 C ATOM 49 C LEU A 3 5.222 -1.872 2.674 1.00 10.23 C ATOM 50 O LEU A 3 5.458 -2.359 3.781 1.00 40.22 O ATOM 51 CB LEU A 3 6.228 0.418 2.721 1.00 31.14 C ATOM 52 CG LEU A 3 6.583 0.386 4.208 1.00 11.23 C ATOM 53 CD1 LEU A 3 5.350 0.082 5.045 1.00 0.22 C ATOM 54 CD2 LEU A 3 7.676 -0.639 4.474 1.00 40.31 C ATOM 0 H LEU A 3 5.481 0.150 0.366 1.00 33.43 H new ATOM 0 HA LEU A 3 7.212 -1.379 2.072 1.00 71.01 H new ATOM 0 HB2 LEU A 3 6.936 1.072 2.213 1.00 31.14 H new ATOM 0 HB3 LEU A 3 5.242 0.870 2.613 1.00 31.14 H new ATOM 0 HG LEU A 3 6.957 1.369 4.493 1.00 11.23 H new ATOM 0 HD11 LEU A 3 5.622 0.063 6.100 1.00 0.22 H new ATOM 0 HD12 LEU A 3 4.598 0.853 4.878 1.00 0.22 H new ATOM 0 HD13 LEU A 3 4.945 -0.888 4.757 1.00 0.22 H new ATOM 0 HD21 LEU A 3 7.916 -0.648 5.537 1.00 40.31 H new ATOM 0 HD22 LEU A 3 7.329 -1.627 4.172 1.00 40.31 H new ATOM 0 HD23 LEU A 3 8.567 -0.377 3.903 1.00 40.31 H new ATOM 66 N LEU A 4 4.107 -2.124 1.997 1.00 44.53 N ATOM 67 CA LEU A 4 3.074 -3.007 2.525 1.00 15.54 C ATOM 68 C LEU A 4 3.191 -4.404 1.924 1.00 10.53 C ATOM 69 O LEU A 4 2.932 -5.403 2.595 1.00 12.51 O ATOM 70 CB LEU A 4 1.686 -2.430 2.237 1.00 4.11 C ATOM 71 CG LEU A 4 1.140 -1.447 3.273 1.00 53.21 C ATOM 72 CD1 LEU A 4 1.105 -2.088 4.651 1.00 24.15 C ATOM 73 CD2 LEU A 4 1.976 -0.175 3.295 1.00 74.42 C ATOM 0 H LEU A 4 3.896 -1.729 1.081 1.00 44.53 H new ATOM 0 HA LEU A 4 3.213 -3.083 3.603 1.00 15.54 H new ATOM 0 HB2 LEU A 4 1.717 -1.928 1.270 1.00 4.11 H new ATOM 0 HB3 LEU A 4 0.983 -3.257 2.144 1.00 4.11 H new ATOM 0 HG LEU A 4 0.121 -1.183 2.992 1.00 53.21 H new ATOM 0 HD11 LEU A 4 0.714 -1.373 5.375 1.00 24.15 H new ATOM 0 HD12 LEU A 4 0.463 -2.968 4.627 1.00 24.15 H new ATOM 0 HD13 LEU A 4 2.114 -2.383 4.941 1.00 24.15 H new ATOM 0 HD21 LEU A 4 1.573 0.513 4.038 1.00 74.42 H new ATOM 0 HD22 LEU A 4 3.007 -0.421 3.550 1.00 74.42 H new ATOM 0 HD23 LEU A 4 1.948 0.296 2.312 1.00 74.42 H new ATOM 85 N SER A 5 3.585 -4.465 0.656 1.00 23.45 N ATOM 86 CA SER A 5 3.736 -5.740 -0.036 1.00 11.12 C ATOM 87 C SER A 5 5.075 -6.387 0.303 1.00 21.42 C ATOM 88 O SER A 5 5.185 -7.611 0.380 1.00 30.32 O ATOM 89 CB SER A 5 3.622 -5.539 -1.548 1.00 71.52 C ATOM 90 OG SER A 5 2.447 -4.820 -1.880 1.00 60.02 O ATOM 0 H SER A 5 3.805 -3.647 0.087 1.00 23.45 H new ATOM 0 HA SER A 5 2.938 -6.403 0.297 1.00 11.12 H new ATOM 0 HB2 SER A 5 4.497 -5.001 -1.913 1.00 71.52 H new ATOM 0 HB3 SER A 5 3.612 -6.508 -2.047 1.00 71.52 H new ATOM 0 HG SER A 5 2.546 -3.885 -1.603 1.00 60.02 H new ATOM 96 N LYS A 6 6.092 -5.557 0.505 1.00 3.22 N ATOM 97 CA LYS A 6 7.425 -6.045 0.837 1.00 24.44 C ATOM 98 C LYS A 6 7.438 -6.696 2.217 1.00 61.32 C ATOM 99 O LYS A 6 8.058 -7.741 2.415 1.00 43.51 O ATOM 100 CB LYS A 6 8.437 -4.898 0.794 1.00 40.12 C ATOM 101 CG LYS A 6 9.731 -5.200 1.529 1.00 2.13 C ATOM 102 CD LYS A 6 9.809 -4.453 2.850 1.00 21.45 C ATOM 103 CE LYS A 6 10.915 -3.410 2.837 1.00 43.33 C ATOM 104 NZ LYS A 6 11.352 -3.046 4.213 1.00 12.22 N ATOM 0 H LYS A 6 6.018 -4.541 0.444 1.00 3.22 H new ATOM 0 HA LYS A 6 7.704 -6.795 0.097 1.00 24.44 H new ATOM 0 HB2 LYS A 6 8.666 -4.665 -0.246 1.00 40.12 H new ATOM 0 HB3 LYS A 6 7.982 -4.007 1.227 1.00 40.12 H new ATOM 0 HG2 LYS A 6 9.805 -6.272 1.711 1.00 2.13 H new ATOM 0 HG3 LYS A 6 10.579 -4.923 0.903 1.00 2.13 H new ATOM 0 HD2 LYS A 6 8.854 -3.969 3.052 1.00 21.45 H new ATOM 0 HD3 LYS A 6 9.985 -5.161 3.660 1.00 21.45 H new ATOM 0 HE2 LYS A 6 11.767 -3.792 2.275 1.00 43.33 H new ATOM 0 HE3 LYS A 6 10.566 -2.517 2.319 1.00 43.33 H new ATOM 0 HZ1 LYS A 6 12.107 -2.333 4.160 1.00 12.22 H new ATOM 0 HZ2 LYS A 6 10.545 -2.658 4.742 1.00 12.22 H new ATOM 0 HZ3 LYS A 6 11.710 -3.893 4.699 1.00 12.22 H new ATOM 118 N ALA A 7 6.748 -6.073 3.167 1.00 64.14 N ATOM 119 CA ALA A 7 6.678 -6.594 4.526 1.00 11.01 C ATOM 120 C ALA A 7 5.645 -7.711 4.633 1.00 23.02 C ATOM 121 O ALA A 7 5.843 -8.683 5.361 1.00 24.13 O ATOM 122 CB ALA A 7 6.351 -5.475 5.504 1.00 51.12 C ATOM 0 H ALA A 7 6.230 -5.207 3.020 1.00 64.14 H new ATOM 0 HA ALA A 7 7.653 -7.010 4.780 1.00 11.01 H new ATOM 0 HB1 ALA A 7 6.302 -5.879 6.515 1.00 51.12 H new ATOM 0 HB2 ALA A 7 7.127 -4.711 5.455 1.00 51.12 H new ATOM 0 HB3 ALA A 7 5.390 -5.033 5.243 1.00 51.12 H new ATOM 128 N GLN A 8 4.544 -7.564 3.904 1.00 71.31 N ATOM 129 CA GLN A 8 3.480 -8.561 3.919 1.00 70.20 C ATOM 130 C GLN A 8 3.886 -9.803 3.133 1.00 65.23 C ATOM 131 O GLN A 8 3.439 -10.910 3.429 1.00 32.41 O ATOM 132 CB GLN A 8 2.193 -7.973 3.337 1.00 22.42 C ATOM 133 CG GLN A 8 1.063 -8.983 3.217 1.00 61.12 C ATOM 134 CD GLN A 8 -0.285 -8.396 3.585 1.00 33.55 C ATOM 135 OE1 GLN A 8 -0.752 -7.443 2.961 1.00 31.23 O ATOM 136 NE2 GLN A 8 -0.920 -8.965 4.604 1.00 3.54 N ATOM 0 H GLN A 8 4.365 -6.765 3.296 1.00 71.31 H new ATOM 0 HA GLN A 8 3.303 -8.851 4.955 1.00 70.20 H new ATOM 0 HB2 GLN A 8 1.864 -7.146 3.966 1.00 22.42 H new ATOM 0 HB3 GLN A 8 2.406 -7.559 2.351 1.00 22.42 H new ATOM 0 HG2 GLN A 8 1.024 -9.360 2.195 1.00 61.12 H new ATOM 0 HG3 GLN A 8 1.273 -9.836 3.863 1.00 61.12 H new ATOM 0 HE21 GLN A 8 -0.496 -9.753 5.093 1.00 3.54 H new ATOM 0 HE22 GLN A 8 -1.832 -8.614 4.897 1.00 3.54 H new ATOM 145 N GLU A 9 4.737 -9.610 2.129 1.00 20.54 N ATOM 146 CA GLU A 9 5.202 -10.716 1.300 1.00 3.01 C ATOM 147 C GLU A 9 5.788 -11.832 2.160 1.00 22.11 C ATOM 148 O GLU A 9 5.616 -13.015 1.865 1.00 52.10 O ATOM 149 CB GLU A 9 6.250 -10.226 0.298 1.00 11.44 C ATOM 150 CG GLU A 9 7.009 -11.349 -0.387 1.00 24.11 C ATOM 151 CD GLU A 9 7.517 -10.957 -1.761 1.00 10.21 C ATOM 152 OE1 GLU A 9 8.596 -10.332 -1.838 1.00 15.30 O ATOM 153 OE2 GLU A 9 6.836 -11.274 -2.758 1.00 63.14 O ATOM 0 H GLU A 9 5.118 -8.700 1.871 1.00 20.54 H new ATOM 0 HA GLU A 9 4.345 -11.113 0.755 1.00 3.01 H new ATOM 0 HB2 GLU A 9 5.758 -9.616 -0.460 1.00 11.44 H new ATOM 0 HB3 GLU A 9 6.961 -9.581 0.815 1.00 11.44 H new ATOM 0 HG2 GLU A 9 7.852 -11.646 0.237 1.00 24.11 H new ATOM 0 HG3 GLU A 9 6.359 -12.219 -0.479 1.00 24.11 H new ATOM 160 N LYS A 10 6.483 -11.447 3.226 1.00 75.33 N ATOM 161 CA LYS A 10 7.094 -12.413 4.130 1.00 24.25 C ATOM 162 C LYS A 10 6.122 -12.816 5.235 1.00 5.51 C ATOM 163 O LYS A 10 6.513 -13.438 6.223 1.00 70.43 O ATOM 164 CB LYS A 10 8.369 -11.831 4.745 1.00 0.43 C ATOM 165 CG LYS A 10 8.111 -10.682 5.705 1.00 3.00 C ATOM 166 CD LYS A 10 8.605 -9.361 5.139 1.00 25.13 C ATOM 167 CE LYS A 10 10.117 -9.358 4.969 1.00 31.31 C ATOM 168 NZ LYS A 10 10.514 -9.411 3.535 1.00 54.13 N ATOM 0 H LYS A 10 6.637 -10.472 3.484 1.00 75.33 H new ATOM 0 HA LYS A 10 7.349 -13.302 3.553 1.00 24.25 H new ATOM 0 HB2 LYS A 10 8.902 -12.622 5.273 1.00 0.43 H new ATOM 0 HB3 LYS A 10 9.023 -11.485 3.945 1.00 0.43 H new ATOM 0 HG2 LYS A 10 7.043 -10.613 5.913 1.00 3.00 H new ATOM 0 HG3 LYS A 10 8.608 -10.881 6.654 1.00 3.00 H new ATOM 0 HD2 LYS A 10 8.129 -9.176 4.176 1.00 25.13 H new ATOM 0 HD3 LYS A 10 8.311 -8.547 5.802 1.00 25.13 H new ATOM 0 HE2 LYS A 10 10.532 -8.461 5.428 1.00 31.31 H new ATOM 0 HE3 LYS A 10 10.543 -10.212 5.496 1.00 31.31 H new ATOM 0 HZ1 LYS A 10 11.396 -8.876 3.399 1.00 54.13 H new ATOM 0 HZ2 LYS A 10 10.662 -10.401 3.252 1.00 54.13 H new ATOM 0 HZ3 LYS A 10 9.762 -8.993 2.951 1.00 54.13 H new ATOM 182 N PHE A 11 4.855 -12.457 5.061 1.00 12.11 N ATOM 183 CA PHE A 11 3.827 -12.781 6.043 1.00 32.22 C ATOM 184 C PHE A 11 2.731 -13.641 5.420 1.00 40.00 C ATOM 185 O PHE A 11 2.138 -14.489 6.085 1.00 23.14 O ATOM 186 CB PHE A 11 3.220 -11.500 6.620 1.00 71.35 C ATOM 187 CG PHE A 11 4.202 -10.666 7.392 1.00 71.35 C ATOM 188 CD1 PHE A 11 5.266 -11.259 8.052 1.00 70.21 C ATOM 189 CD2 PHE A 11 4.061 -9.289 7.456 1.00 24.43 C ATOM 190 CE1 PHE A 11 6.170 -10.494 8.764 1.00 45.04 C ATOM 191 CE2 PHE A 11 4.963 -8.519 8.166 1.00 1.11 C ATOM 192 CZ PHE A 11 6.020 -9.122 8.820 1.00 74.12 C ATOM 0 H PHE A 11 4.515 -11.942 4.249 1.00 12.11 H new ATOM 0 HA PHE A 11 4.295 -13.347 6.848 1.00 32.22 H new ATOM 0 HB2 PHE A 11 2.810 -10.903 5.805 1.00 71.35 H new ATOM 0 HB3 PHE A 11 2.388 -11.764 7.272 1.00 71.35 H new ATOM 0 HD1 PHE A 11 5.390 -12.331 8.010 1.00 70.21 H new ATOM 0 HD2 PHE A 11 3.237 -8.812 6.946 1.00 24.43 H new ATOM 0 HE1 PHE A 11 6.994 -10.969 9.277 1.00 45.04 H new ATOM 0 HE2 PHE A 11 4.842 -7.447 8.209 1.00 1.11 H new ATOM 0 HZ PHE A 11 6.727 -8.522 9.374 1.00 74.12 H new ATOM 202 N GLY A 12 2.467 -13.414 4.137 1.00 70.24 N ATOM 203 CA GLY A 12 1.443 -14.174 3.444 1.00 31.54 C ATOM 204 C GLY A 12 1.827 -15.629 3.259 1.00 35.22 C ATOM 205 O GLY A 12 2.051 -16.081 2.136 1.00 2.42 O ATOM 0 H GLY A 12 2.944 -12.717 3.565 1.00 70.24 H new ATOM 0 HA2 GLY A 12 0.510 -14.116 4.004 1.00 31.54 H new ATOM 0 HA3 GLY A 12 1.258 -13.723 2.469 1.00 31.54 H new