USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 1 TRP N :NH3+ 152:sc= 0.003 (180deg=0) USER MOD Set 1.2: A 5 SER OG : rot 69:sc= 0.392 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.176 (180deg=-0.804) USER MOD Single : A 8 GLN : amide:sc=-0.000227 K(o=-0.00023,f=-0.83) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.610 -0.069 -0.014 1.00 72.22 N ATOM 2 CA TRP A 1 2.473 0.140 -1.171 1.00 53.43 C ATOM 3 C TRP A 1 3.247 1.448 -1.043 1.00 73.24 C ATOM 4 O TRP A 1 2.690 2.475 -0.655 1.00 4.04 O ATOM 5 CB TRP A 1 1.644 0.148 -2.457 1.00 32.32 C ATOM 6 CG TRP A 1 2.469 -0.016 -3.697 1.00 24.31 C ATOM 7 CD1 TRP A 1 3.748 -0.490 -3.773 1.00 41.25 C ATOM 8 CD2 TRP A 1 2.074 0.295 -5.037 1.00 73.22 C ATOM 9 NE1 TRP A 1 4.171 -0.492 -5.081 1.00 1.22 N ATOM 10 CE2 TRP A 1 3.162 -0.016 -5.876 1.00 1.13 C ATOM 11 CE3 TRP A 1 0.905 0.803 -5.611 1.00 4.51 C ATOM 12 CZ2 TRP A 1 3.115 0.167 -7.255 1.00 52.31 C ATOM 13 CZ3 TRP A 1 0.860 0.985 -6.980 1.00 41.11 C ATOM 14 CH2 TRP A 1 1.959 0.667 -7.790 1.00 35.01 C ATOM 0 H1 TRP A 1 0.789 -0.643 -0.293 1.00 72.22 H new ATOM 0 H2 TRP A 1 2.142 -0.563 0.731 1.00 72.22 H new ATOM 0 H3 TRP A 1 1.283 0.850 0.346 1.00 72.22 H new ATOM 0 HA TRP A 1 3.188 -0.682 -1.213 1.00 53.43 H new ATOM 0 HB2 TRP A 1 0.907 -0.654 -2.411 1.00 32.32 H new ATOM 0 HB3 TRP A 1 1.091 1.085 -2.518 1.00 32.32 H new ATOM 0 HD1 TRP A 1 4.340 -0.815 -2.930 1.00 41.25 H new ATOM 0 HE1 TRP A 1 5.088 -0.798 -5.407 1.00 1.22 H new ATOM 0 HE3 TRP A 1 0.052 1.049 -4.995 1.00 4.51 H new ATOM 0 HZ2 TRP A 1 3.961 -0.077 -7.881 1.00 52.31 H new ATOM 0 HZ3 TRP A 1 -0.037 1.379 -7.434 1.00 41.11 H new ATOM 0 HH2 TRP A 1 1.892 0.820 -8.857 1.00 35.01 H new ATOM 25 N LYS A 2 4.533 1.403 -1.373 1.00 1.50 N ATOM 26 CA LYS A 2 5.384 2.585 -1.297 1.00 21.14 C ATOM 27 C LYS A 2 4.759 3.755 -2.049 1.00 50.30 C ATOM 28 O LYS A 2 4.711 4.877 -1.543 1.00 12.31 O ATOM 29 CB LYS A 2 6.770 2.278 -1.869 1.00 52.52 C ATOM 30 CG LYS A 2 7.747 1.737 -0.840 1.00 60.13 C ATOM 31 CD LYS A 2 7.111 0.657 0.019 1.00 72.25 C ATOM 32 CE LYS A 2 8.121 0.033 0.969 1.00 65.13 C ATOM 33 NZ LYS A 2 7.686 0.138 2.389 1.00 72.32 N ATOM 0 H LYS A 2 5.009 0.561 -1.696 1.00 1.50 H new ATOM 0 HA LYS A 2 5.484 2.863 -0.248 1.00 21.14 H new ATOM 0 HB2 LYS A 2 6.668 1.553 -2.677 1.00 52.52 H new ATOM 0 HB3 LYS A 2 7.183 3.187 -2.307 1.00 52.52 H new ATOM 0 HG2 LYS A 2 8.623 1.331 -1.347 1.00 60.13 H new ATOM 0 HG3 LYS A 2 8.095 2.551 -0.204 1.00 60.13 H new ATOM 0 HD2 LYS A 2 6.287 1.084 0.591 1.00 72.25 H new ATOM 0 HD3 LYS A 2 6.687 -0.116 -0.622 1.00 72.25 H new ATOM 0 HE2 LYS A 2 8.263 -1.016 0.710 1.00 65.13 H new ATOM 0 HE3 LYS A 2 9.086 0.525 0.848 1.00 65.13 H new ATOM 0 HZ1 LYS A 2 8.401 -0.299 3.004 1.00 72.32 H new ATOM 0 HZ2 LYS A 2 7.575 1.140 2.645 1.00 72.32 H new ATOM 0 HZ3 LYS A 2 6.778 -0.354 2.511 1.00 72.32 H new ATOM 47 N LEU A 3 4.280 3.487 -3.259 1.00 21.13 N ATOM 48 CA LEU A 3 3.656 4.518 -4.081 1.00 31.14 C ATOM 49 C LEU A 3 2.359 5.009 -3.446 1.00 1.44 C ATOM 50 O LEU A 3 1.848 6.074 -3.797 1.00 32.34 O ATOM 51 CB LEU A 3 3.377 3.979 -5.485 1.00 4.21 C ATOM 52 CG LEU A 3 4.556 4.003 -6.459 1.00 31.11 C ATOM 53 CD1 LEU A 3 5.867 3.799 -5.716 1.00 31.44 C ATOM 54 CD2 LEU A 3 4.380 2.942 -7.535 1.00 72.32 C ATOM 0 H LEU A 3 4.312 2.564 -3.693 1.00 21.13 H new ATOM 0 HA LEU A 3 4.346 5.359 -4.152 1.00 31.14 H new ATOM 0 HB2 LEU A 3 3.027 2.951 -5.395 1.00 4.21 H new ATOM 0 HB3 LEU A 3 2.561 4.557 -5.919 1.00 4.21 H new ATOM 0 HG LEU A 3 4.584 4.980 -6.941 1.00 31.11 H new ATOM 0 HD11 LEU A 3 6.694 3.819 -6.425 1.00 31.44 H new ATOM 0 HD12 LEU A 3 5.998 4.595 -4.983 1.00 31.44 H new ATOM 0 HD13 LEU A 3 5.850 2.836 -5.206 1.00 31.44 H new ATOM 0 HD21 LEU A 3 5.228 2.973 -8.219 1.00 72.32 H new ATOM 0 HD22 LEU A 3 4.325 1.958 -7.070 1.00 72.32 H new ATOM 0 HD23 LEU A 3 3.460 3.134 -8.088 1.00 72.32 H new ATOM 66 N LEU A 4 1.833 4.229 -2.508 1.00 52.22 N ATOM 67 CA LEU A 4 0.596 4.586 -1.821 1.00 61.15 C ATOM 68 C LEU A 4 0.885 5.123 -0.423 1.00 51.25 C ATOM 69 O LEU A 4 0.086 5.869 0.143 1.00 43.31 O ATOM 70 CB LEU A 4 -0.329 3.371 -1.732 1.00 55.23 C ATOM 71 CG LEU A 4 -1.827 3.658 -1.854 1.00 25.32 C ATOM 72 CD1 LEU A 4 -2.639 2.486 -1.325 1.00 1.04 C ATOM 73 CD2 LEU A 4 -2.187 4.937 -1.112 1.00 64.14 C ATOM 0 H LEU A 4 2.243 3.346 -2.206 1.00 52.22 H new ATOM 0 HA LEU A 4 0.103 5.370 -2.396 1.00 61.15 H new ATOM 0 HB2 LEU A 4 -0.049 2.668 -2.516 1.00 55.23 H new ATOM 0 HB3 LEU A 4 -0.151 2.873 -0.779 1.00 55.23 H new ATOM 0 HG LEU A 4 -2.067 3.794 -2.908 1.00 25.32 H new ATOM 0 HD11 LEU A 4 -3.702 2.708 -1.420 1.00 1.04 H new ATOM 0 HD12 LEU A 4 -2.402 1.591 -1.900 1.00 1.04 H new ATOM 0 HD13 LEU A 4 -2.395 2.319 -0.276 1.00 1.04 H new ATOM 0 HD21 LEU A 4 -3.256 5.126 -1.209 1.00 64.14 H new ATOM 0 HD22 LEU A 4 -1.932 4.830 -0.058 1.00 64.14 H new ATOM 0 HD23 LEU A 4 -1.631 5.773 -1.537 1.00 64.14 H new ATOM 85 N SER A 5 2.033 4.740 0.127 1.00 52.34 N ATOM 86 CA SER A 5 2.427 5.182 1.459 1.00 12.22 C ATOM 87 C SER A 5 3.330 6.409 1.380 1.00 64.13 C ATOM 88 O SER A 5 3.542 7.105 2.373 1.00 22.52 O ATOM 89 CB SER A 5 3.144 4.054 2.203 1.00 60.34 C ATOM 90 OG SER A 5 2.341 2.887 2.256 1.00 1.31 O ATOM 0 H SER A 5 2.706 4.125 -0.330 1.00 52.34 H new ATOM 0 HA SER A 5 1.524 5.452 2.007 1.00 12.22 H new ATOM 0 HB2 SER A 5 4.087 3.828 1.706 1.00 60.34 H new ATOM 0 HB3 SER A 5 3.387 4.378 3.215 1.00 60.34 H new ATOM 0 HG SER A 5 2.256 2.507 1.357 1.00 1.31 H new ATOM 96 N LYS A 6 3.861 6.669 0.190 1.00 63.54 N ATOM 97 CA LYS A 6 4.742 7.811 -0.023 1.00 54.22 C ATOM 98 C LYS A 6 4.083 9.102 0.454 1.00 60.32 C ATOM 99 O LYS A 6 4.764 10.076 0.773 1.00 31.34 O ATOM 100 CB LYS A 6 5.108 7.930 -1.504 1.00 52.33 C ATOM 101 CG LYS A 6 6.600 8.067 -1.753 1.00 11.41 C ATOM 102 CD LYS A 6 7.178 6.812 -2.384 1.00 32.20 C ATOM 103 CE LYS A 6 6.943 6.785 -3.887 1.00 21.55 C ATOM 104 NZ LYS A 6 7.593 7.937 -4.570 1.00 61.34 N ATOM 0 H LYS A 6 3.696 6.103 -0.643 1.00 63.54 H new ATOM 0 HA LYS A 6 5.651 7.651 0.557 1.00 54.22 H new ATOM 0 HB2 LYS A 6 4.739 7.051 -2.032 1.00 52.33 H new ATOM 0 HB3 LYS A 6 4.597 8.794 -1.928 1.00 52.33 H new ATOM 0 HG2 LYS A 6 6.784 8.921 -2.405 1.00 11.41 H new ATOM 0 HG3 LYS A 6 7.110 8.270 -0.811 1.00 11.41 H new ATOM 0 HD2 LYS A 6 8.248 6.761 -2.181 1.00 32.20 H new ATOM 0 HD3 LYS A 6 6.724 5.932 -1.928 1.00 32.20 H new ATOM 0 HE2 LYS A 6 7.330 5.853 -4.299 1.00 21.55 H new ATOM 0 HE3 LYS A 6 5.872 6.801 -4.088 1.00 21.55 H new ATOM 0 HZ1 LYS A 6 7.801 7.683 -5.557 1.00 61.34 H new ATOM 0 HZ2 LYS A 6 6.954 8.757 -4.551 1.00 61.34 H new ATOM 0 HZ3 LYS A 6 8.478 8.177 -4.080 1.00 61.34 H new ATOM 118 N ALA A 7 2.755 9.101 0.501 1.00 72.34 N ATOM 119 CA ALA A 7 2.005 10.270 0.942 1.00 1.11 C ATOM 120 C ALA A 7 2.297 10.589 2.404 1.00 15.15 C ATOM 121 O ALA A 7 2.150 11.731 2.841 1.00 64.54 O ATOM 122 CB ALA A 7 0.514 10.050 0.735 1.00 51.01 C ATOM 0 H ALA A 7 2.176 8.303 0.239 1.00 72.34 H new ATOM 0 HA ALA A 7 2.322 11.122 0.341 1.00 1.11 H new ATOM 0 HB1 ALA A 7 -0.034 10.931 1.069 1.00 51.01 H new ATOM 0 HB2 ALA A 7 0.315 9.878 -0.323 1.00 51.01 H new ATOM 0 HB3 ALA A 7 0.191 9.183 1.310 1.00 51.01 H new ATOM 128 N GLN A 8 2.708 9.573 3.156 1.00 3.32 N ATOM 129 CA GLN A 8 3.019 9.747 4.570 1.00 34.24 C ATOM 130 C GLN A 8 4.500 9.502 4.837 1.00 42.24 C ATOM 131 O GLN A 8 4.963 9.617 5.971 1.00 43.23 O ATOM 132 CB GLN A 8 2.172 8.797 5.420 1.00 1.31 C ATOM 133 CG GLN A 8 2.095 7.386 4.861 1.00 32.21 C ATOM 134 CD GLN A 8 1.321 6.443 5.762 1.00 40.14 C ATOM 135 OE1 GLN A 8 0.760 6.857 6.777 1.00 73.45 O ATOM 136 NE2 GLN A 8 1.287 5.168 5.394 1.00 30.50 N ATOM 0 H GLN A 8 2.833 8.622 2.810 1.00 3.32 H new ATOM 0 HA GLN A 8 2.785 10.776 4.843 1.00 34.24 H new ATOM 0 HB2 GLN A 8 2.586 8.758 6.428 1.00 1.31 H new ATOM 0 HB3 GLN A 8 1.163 9.201 5.505 1.00 1.31 H new ATOM 0 HG2 GLN A 8 1.623 7.414 3.879 1.00 32.21 H new ATOM 0 HG3 GLN A 8 3.104 7.000 4.719 1.00 32.21 H new ATOM 0 HE21 GLN A 8 1.766 4.869 4.545 1.00 30.50 H new ATOM 0 HE22 GLN A 8 0.781 4.487 5.961 1.00 30.50 H new ATOM 145 N GLU A 9 5.238 9.164 3.783 1.00 12.25 N ATOM 146 CA GLU A 9 6.667 8.902 3.905 1.00 1.42 C ATOM 147 C GLU A 9 7.481 10.133 3.516 1.00 12.30 C ATOM 148 O GLU A 9 8.306 10.617 4.291 1.00 22.10 O ATOM 149 CB GLU A 9 7.067 7.715 3.027 1.00 22.45 C ATOM 150 CG GLU A 9 8.475 7.208 3.294 1.00 72.04 C ATOM 151 CD GLU A 9 8.510 6.101 4.329 1.00 23.21 C ATOM 152 OE1 GLU A 9 7.830 5.074 4.122 1.00 22.12 O ATOM 153 OE2 GLU A 9 9.217 6.261 5.346 1.00 62.03 O ATOM 0 H GLU A 9 4.870 9.066 2.837 1.00 12.25 H new ATOM 0 HA GLU A 9 6.879 8.662 4.947 1.00 1.42 H new ATOM 0 HB2 GLU A 9 6.360 6.901 3.187 1.00 22.45 H new ATOM 0 HB3 GLU A 9 6.987 8.005 1.979 1.00 22.45 H new ATOM 0 HG2 GLU A 9 8.908 6.843 2.363 1.00 72.04 H new ATOM 0 HG3 GLU A 9 9.097 8.036 3.632 1.00 72.04 H new ATOM 160 N LYS A 10 7.242 10.635 2.309 1.00 4.41 N ATOM 161 CA LYS A 10 7.951 11.810 1.815 1.00 60.11 C ATOM 162 C LYS A 10 7.314 13.092 2.342 1.00 75.43 C ATOM 163 O LYS A 10 7.829 13.717 3.269 1.00 52.24 O ATOM 164 CB LYS A 10 7.956 11.822 0.285 1.00 72.34 C ATOM 165 CG LYS A 10 8.634 10.610 -0.331 1.00 2.11 C ATOM 166 CD LYS A 10 10.145 10.683 -0.185 1.00 50.14 C ATOM 167 CE LYS A 10 10.850 10.242 -1.459 1.00 55.01 C ATOM 168 NZ LYS A 10 11.147 8.783 -1.452 1.00 30.13 N ATOM 0 H LYS A 10 6.563 10.247 1.655 1.00 4.41 H new ATOM 0 HA LYS A 10 8.979 11.761 2.175 1.00 60.11 H new ATOM 0 HB2 LYS A 10 6.928 11.874 -0.073 1.00 72.34 H new ATOM 0 HB3 LYS A 10 8.460 12.725 -0.061 1.00 72.34 H new ATOM 0 HG2 LYS A 10 8.265 9.703 0.147 1.00 2.11 H new ATOM 0 HG3 LYS A 10 8.372 10.543 -1.387 1.00 2.11 H new ATOM 0 HD2 LYS A 10 10.439 11.704 0.060 1.00 50.14 H new ATOM 0 HD3 LYS A 10 10.462 10.052 0.645 1.00 50.14 H new ATOM 0 HE2 LYS A 10 10.227 10.482 -2.320 1.00 55.01 H new ATOM 0 HE3 LYS A 10 11.779 10.801 -1.572 1.00 55.01 H new ATOM 0 HZ1 LYS A 10 11.627 8.522 -2.337 1.00 30.13 H new ATOM 0 HZ2 LYS A 10 11.763 8.558 -0.645 1.00 30.13 H new ATOM 0 HZ3 LYS A 10 10.259 8.248 -1.370 1.00 30.13 H new TER 182 LYS A 10