USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 174:sc=-0.00832 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 2.632 -5.383 0.402 1.00 52.20 N ATOM 18 CA ALA A 2 4.053 -5.309 0.088 1.00 43.31 C ATOM 19 C ALA A 2 4.343 -5.898 -1.289 1.00 12.34 C ATOM 20 O ALA A 2 5.053 -6.896 -1.410 1.00 35.31 O ATOM 21 CB ALA A 2 4.867 -6.027 1.154 1.00 64.34 C ATOM 0 HA ALA A 2 4.342 -4.258 0.072 1.00 43.31 H new ATOM 0 HB1 ALA A 2 5.927 -5.964 0.907 1.00 64.34 H new ATOM 0 HB2 ALA A 2 4.692 -5.559 2.123 1.00 64.34 H new ATOM 0 HB3 ALA A 2 4.566 -7.074 1.198 1.00 64.34 H new ATOM 27 N ARG A 3 3.788 -5.274 -2.323 1.00 5.43 N ATOM 28 CA ARG A 3 3.986 -5.738 -3.691 1.00 1.24 C ATOM 29 C ARG A 3 5.468 -5.746 -4.053 1.00 62.02 C ATOM 30 O ARG A 3 6.005 -6.762 -4.493 1.00 34.23 O ATOM 31 CB ARG A 3 3.216 -4.850 -4.669 1.00 55.14 C ATOM 32 CG ARG A 3 4.031 -4.429 -5.881 1.00 11.40 C ATOM 33 CD ARG A 3 3.158 -3.772 -6.939 1.00 31.10 C ATOM 34 NE ARG A 3 3.023 -4.605 -8.131 1.00 45.43 N ATOM 35 CZ ARG A 3 2.556 -4.157 -9.291 1.00 43.24 C ATOM 36 NH1 ARG A 3 2.181 -2.891 -9.415 1.00 24.02 N ATOM 37 NH2 ARG A 3 2.464 -4.976 -10.331 1.00 51.34 N ATOM 0 H ARG A 3 3.198 -4.446 -2.239 1.00 5.43 H new ATOM 0 HA ARG A 3 3.607 -6.758 -3.761 1.00 1.24 H new ATOM 0 HB2 ARG A 3 2.327 -5.382 -5.007 1.00 55.14 H new ATOM 0 HB3 ARG A 3 2.874 -3.958 -4.144 1.00 55.14 H new ATOM 0 HG2 ARG A 3 4.813 -3.736 -5.572 1.00 11.40 H new ATOM 0 HG3 ARG A 3 4.528 -5.301 -6.307 1.00 11.40 H new ATOM 0 HD2 ARG A 3 2.171 -3.573 -6.522 1.00 31.10 H new ATOM 0 HD3 ARG A 3 3.587 -2.809 -7.216 1.00 31.10 H new ATOM 0 HE ARG A 3 3.303 -5.584 -8.069 1.00 45.43 H new ATOM 0 HH11 ARG A 3 2.251 -2.258 -8.618 1.00 24.02 H new ATOM 0 HH12 ARG A 3 1.823 -2.550 -10.307 1.00 24.02 H new ATOM 0 HH21 ARG A 3 2.752 -5.950 -10.240 1.00 51.34 H new ATOM 0 HH22 ARG A 3 2.105 -4.631 -11.221 1.00 51.34 H new ATOM 51 N GLY A 4 6.125 -4.605 -3.866 1.00 15.21 N ATOM 52 CA GLY A 4 7.538 -4.502 -4.179 1.00 31.01 C ATOM 53 C GLY A 4 8.358 -5.597 -3.526 1.00 35.13 C ATOM 54 O GLY A 4 9.447 -5.928 -3.993 1.00 22.21 O ATOM 0 H GLY A 4 5.703 -3.750 -3.503 1.00 15.21 H new ATOM 0 HA2 GLY A 4 7.672 -4.548 -5.260 1.00 31.01 H new ATOM 0 HA3 GLY A 4 7.909 -3.531 -3.853 1.00 31.01 H new ATOM 58 N TRP A 5 7.834 -6.159 -2.442 1.00 70.03 N ATOM 59 CA TRP A 5 8.526 -7.222 -1.723 1.00 21.33 C ATOM 60 C TRP A 5 8.035 -8.594 -2.173 1.00 51.43 C ATOM 61 O TRP A 5 8.793 -9.564 -2.183 1.00 41.42 O ATOM 62 CB TRP A 5 8.321 -7.063 -0.215 1.00 60.44 C ATOM 63 CG TRP A 5 8.394 -5.640 0.247 1.00 3.42 C ATOM 64 CD1 TRP A 5 7.488 -4.649 -0.003 1.00 31.13 C ATOM 65 CD2 TRP A 5 9.431 -5.048 1.038 1.00 53.31 C ATOM 66 NE1 TRP A 5 7.899 -3.477 0.585 1.00 14.10 N ATOM 67 CE2 TRP A 5 9.087 -3.695 1.230 1.00 20.22 C ATOM 68 CE3 TRP A 5 10.614 -5.529 1.604 1.00 43.21 C ATOM 69 CZ2 TRP A 5 9.886 -2.821 1.963 1.00 72.50 C ATOM 70 CZ3 TRP A 5 11.406 -4.660 2.331 1.00 62.23 C ATOM 71 CH2 TRP A 5 11.039 -3.319 2.506 1.00 61.32 C ATOM 0 H TRP A 5 6.933 -5.896 -2.042 1.00 70.03 H new ATOM 0 HA TRP A 5 9.590 -7.146 -1.949 1.00 21.33 H new ATOM 0 HB2 TRP A 5 7.350 -7.477 0.058 1.00 60.44 H new ATOM 0 HB3 TRP A 5 9.076 -7.647 0.311 1.00 60.44 H new ATOM 0 HD1 TRP A 5 6.582 -4.769 -0.578 1.00 31.13 H new ATOM 0 HE1 TRP A 5 7.400 -2.588 0.547 1.00 14.10 H new ATOM 0 HE3 TRP A 5 10.905 -6.561 1.476 1.00 43.21 H new ATOM 0 HZ2 TRP A 5 9.606 -1.787 2.098 1.00 72.50 H new ATOM 0 HZ3 TRP A 5 12.324 -5.021 2.772 1.00 62.23 H new ATOM 0 HH2 TRP A 5 11.679 -2.666 3.081 1.00 61.32 H new ATOM 82 N LYS A 6 6.762 -8.668 -2.546 1.00 73.20 N ATOM 83 CA LYS A 6 6.169 -9.921 -2.999 1.00 52.35 C ATOM 84 C LYS A 6 7.082 -10.625 -3.997 1.00 65.32 C ATOM 85 O LYS A 6 7.322 -11.828 -3.891 1.00 70.34 O ATOM 86 CB LYS A 6 4.803 -9.660 -3.638 1.00 72.34 C ATOM 87 CG LYS A 6 3.674 -9.533 -2.630 1.00 41.31 C ATOM 88 CD LYS A 6 2.414 -8.977 -3.271 1.00 52.44 C ATOM 89 CE LYS A 6 1.280 -9.991 -3.244 1.00 4.41 C ATOM 90 NZ LYS A 6 0.432 -9.841 -2.029 1.00 73.15 N ATOM 0 H LYS A 6 6.121 -7.875 -2.544 1.00 73.20 H new ATOM 0 HA LYS A 6 6.040 -10.568 -2.131 1.00 52.35 H new ATOM 0 HB2 LYS A 6 4.856 -8.745 -4.228 1.00 72.34 H new ATOM 0 HB3 LYS A 6 4.573 -10.472 -4.328 1.00 72.34 H new ATOM 0 HG2 LYS A 6 3.462 -10.510 -2.195 1.00 41.31 H new ATOM 0 HG3 LYS A 6 3.986 -8.882 -1.813 1.00 41.31 H new ATOM 0 HD2 LYS A 6 2.107 -8.072 -2.747 1.00 52.44 H new ATOM 0 HD3 LYS A 6 2.624 -8.692 -4.302 1.00 52.44 H new ATOM 0 HE2 LYS A 6 0.663 -9.870 -4.135 1.00 4.41 H new ATOM 0 HE3 LYS A 6 1.693 -10.999 -3.277 1.00 4.41 H new ATOM 0 HZ1 LYS A 6 -0.329 -10.549 -2.047 1.00 73.15 H new ATOM 0 HZ2 LYS A 6 1.015 -9.981 -1.179 1.00 73.15 H new ATOM 0 HZ3 LYS A 6 0.017 -8.887 -2.011 1.00 73.15 H new ATOM 104 N ARG A 7 7.591 -9.868 -4.964 1.00 72.41 N ATOM 105 CA ARG A 7 8.478 -10.421 -5.980 1.00 44.11 C ATOM 106 C ARG A 7 9.535 -11.322 -5.347 1.00 41.43 C ATOM 107 O ARG A 7 9.659 -12.495 -5.700 1.00 41.42 O ATOM 108 CB ARG A 7 9.156 -9.295 -6.763 1.00 55.33 C ATOM 109 CG ARG A 7 10.154 -9.787 -7.798 1.00 73.33 C ATOM 110 CD ARG A 7 9.619 -10.990 -8.559 1.00 70.35 C ATOM 111 NE ARG A 7 10.038 -10.983 -9.959 1.00 14.14 N ATOM 112 CZ ARG A 7 9.733 -11.945 -10.822 1.00 31.51 C ATOM 113 NH1 ARG A 7 9.011 -12.987 -10.431 1.00 53.55 N ATOM 114 NH2 ARG A 7 10.151 -11.867 -12.079 1.00 34.50 N ATOM 0 H ARG A 7 7.404 -8.870 -5.065 1.00 72.41 H new ATOM 0 HA ARG A 7 7.877 -11.020 -6.664 1.00 44.11 H new ATOM 0 HB2 ARG A 7 8.391 -8.700 -7.262 1.00 55.33 H new ATOM 0 HB3 ARG A 7 9.667 -8.634 -6.063 1.00 55.33 H new ATOM 0 HG2 ARG A 7 10.380 -8.983 -8.498 1.00 73.33 H new ATOM 0 HG3 ARG A 7 11.089 -10.053 -7.306 1.00 73.33 H new ATOM 0 HD2 ARG A 7 9.967 -11.906 -8.081 1.00 70.35 H new ATOM 0 HD3 ARG A 7 8.530 -10.997 -8.506 1.00 70.35 H new ATOM 0 HE ARG A 7 10.595 -10.196 -10.291 1.00 14.14 H new ATOM 0 HH11 ARG A 7 8.689 -13.051 -9.465 1.00 53.55 H new ATOM 0 HH12 ARG A 7 8.778 -13.725 -11.096 1.00 53.55 H new ATOM 0 HH21 ARG A 7 10.707 -11.068 -12.383 1.00 34.50 H new ATOM 0 HH22 ARG A 7 9.916 -12.606 -12.741 1.00 34.50 H new ATOM 128 N LYS A 8 10.295 -10.765 -4.411 1.00 4.05 N ATOM 129 CA LYS A 8 11.341 -11.516 -3.727 1.00 64.40 C ATOM 130 C LYS A 8 10.797 -12.184 -2.468 1.00 64.21 C ATOM 131 O LYS A 8 10.561 -13.393 -2.448 1.00 5.11 O ATOM 132 CB LYS A 8 12.507 -10.593 -3.364 1.00 60.45 C ATOM 133 CG LYS A 8 13.145 -9.919 -4.566 1.00 43.14 C ATOM 134 CD LYS A 8 14.198 -8.908 -4.145 1.00 3.15 C ATOM 135 CE LYS A 8 15.504 -9.589 -3.765 1.00 2.04 C ATOM 136 NZ LYS A 8 16.684 -8.887 -4.341 1.00 41.21 N ATOM 0 H LYS A 8 10.206 -9.795 -4.108 1.00 4.05 H new ATOM 0 HA LYS A 8 11.697 -12.292 -4.404 1.00 64.40 H new ATOM 0 HB2 LYS A 8 12.152 -9.827 -2.674 1.00 60.45 H new ATOM 0 HB3 LYS A 8 13.266 -11.170 -2.836 1.00 60.45 H new ATOM 0 HG2 LYS A 8 13.600 -10.673 -5.208 1.00 43.14 H new ATOM 0 HG3 LYS A 8 12.376 -9.420 -5.155 1.00 43.14 H new ATOM 0 HD2 LYS A 8 14.376 -8.206 -4.960 1.00 3.15 H new ATOM 0 HD3 LYS A 8 13.829 -8.328 -3.299 1.00 3.15 H new ATOM 0 HE2 LYS A 8 15.595 -9.620 -2.679 1.00 2.04 H new ATOM 0 HE3 LYS A 8 15.490 -10.622 -4.114 1.00 2.04 H new ATOM 0 HZ1 LYS A 8 17.554 -9.382 -4.059 1.00 41.21 H new ATOM 0 HZ2 LYS A 8 16.611 -8.879 -5.378 1.00 41.21 H new ATOM 0 HZ3 LYS A 8 16.712 -7.909 -3.988 1.00 41.21 H new ATOM 150 N CYS A 9 10.600 -11.391 -1.422 1.00 15.45 N ATOM 151 CA CYS A 9 10.082 -11.906 -0.159 1.00 3.54 C ATOM 152 C CYS A 9 8.774 -11.216 0.215 1.00 41.13 C ATOM 153 O CYS A 9 8.756 -10.081 0.691 1.00 10.20 O ATOM 154 CB CYS A 9 11.112 -11.710 0.956 1.00 73.45 C ATOM 155 SG CYS A 9 12.206 -13.128 1.206 1.00 50.20 S ATOM 0 H CYS A 9 10.791 -10.389 -1.422 1.00 15.45 H new ATOM 0 HA CYS A 9 9.887 -12.971 -0.282 1.00 3.54 H new ATOM 0 HB2 CYS A 9 11.718 -10.833 0.727 1.00 73.45 H new ATOM 0 HB3 CYS A 9 10.587 -11.500 1.888 1.00 73.45 H new ATOM 0 HG CYS A 9 13.124 -12.820 2.073 1.00 50.20 H new ATOM 161 N PRO A 10 7.652 -11.916 -0.007 1.00 54.25 N ATOM 162 CA PRO A 10 6.318 -11.390 0.297 1.00 34.23 C ATOM 163 C PRO A 10 6.067 -11.278 1.797 1.00 24.23 C ATOM 164 O PRO A 10 5.116 -10.628 2.232 1.00 52.34 O ATOM 165 CB PRO A 10 5.378 -12.425 -0.326 1.00 34.23 C ATOM 166 CG PRO A 10 6.169 -13.687 -0.354 1.00 61.02 C ATOM 167 CD PRO A 10 7.598 -13.274 -0.573 1.00 24.51 C ATOM 0 HA PRO A 10 6.180 -10.381 -0.091 1.00 34.23 H new ATOM 0 HB2 PRO A 10 4.469 -12.540 0.265 1.00 34.23 H new ATOM 0 HB3 PRO A 10 5.071 -12.128 -1.329 1.00 34.23 H new ATOM 0 HG2 PRO A 10 6.060 -14.237 0.581 1.00 61.02 H new ATOM 0 HG3 PRO A 10 5.826 -14.345 -1.152 1.00 61.02 H new ATOM 0 HD2 PRO A 10 8.292 -13.947 -0.070 1.00 24.51 H new ATOM 0 HD3 PRO A 10 7.860 -13.279 -1.631 1.00 24.51 H new ATOM 175 N LEU A 11 6.927 -11.915 2.585 1.00 71.22 N ATOM 176 CA LEU A 11 6.799 -11.887 4.038 1.00 44.42 C ATOM 177 C LEU A 11 7.176 -10.516 4.591 1.00 54.35 C ATOM 178 O LEU A 11 7.029 -10.255 5.785 1.00 50.53 O ATOM 179 CB LEU A 11 7.684 -12.964 4.668 1.00 12.44 C ATOM 180 CG LEU A 11 9.155 -12.951 4.253 1.00 25.44 C ATOM 181 CD1 LEU A 11 10.040 -12.580 5.434 1.00 72.42 C ATOM 182 CD2 LEU A 11 9.561 -14.304 3.685 1.00 13.43 C ATOM 0 H LEU A 11 7.720 -12.457 2.242 1.00 71.22 H new ATOM 0 HA LEU A 11 5.758 -12.087 4.291 1.00 44.42 H new ATOM 0 HB2 LEU A 11 7.632 -12.860 5.752 1.00 12.44 H new ATOM 0 HB3 LEU A 11 7.266 -13.940 4.421 1.00 12.44 H new ATOM 0 HG LEU A 11 9.287 -12.198 3.476 1.00 25.44 H new ATOM 0 HD11 LEU A 11 11.084 -12.576 5.119 1.00 72.42 H new ATOM 0 HD12 LEU A 11 9.766 -11.589 5.797 1.00 72.42 H new ATOM 0 HD13 LEU A 11 9.905 -13.309 6.233 1.00 72.42 H new ATOM 0 HD21 LEU A 11 10.611 -14.276 3.395 1.00 13.43 H new ATOM 0 HD22 LEU A 11 9.414 -15.075 4.441 1.00 13.43 H new ATOM 0 HD23 LEU A 11 8.949 -14.530 2.812 1.00 13.43 H new ATOM 194 N PHE A 12 7.659 -9.642 3.714 1.00 65.35 N ATOM 195 CA PHE A 12 8.056 -8.297 4.113 1.00 34.03 C ATOM 196 C PHE A 12 6.907 -7.311 3.919 1.00 60.42 C ATOM 197 O PHE A 12 6.956 -6.449 3.043 1.00 61.23 O ATOM 198 CB PHE A 12 9.275 -7.841 3.309 1.00 21.54 C ATOM 199 CG PHE A 12 10.535 -8.581 3.660 1.00 54.00 C ATOM 200 CD1 PHE A 12 10.864 -8.827 4.983 1.00 35.41 C ATOM 201 CD2 PHE A 12 11.390 -9.029 2.666 1.00 32.22 C ATOM 202 CE1 PHE A 12 12.022 -9.508 5.309 1.00 14.02 C ATOM 203 CE2 PHE A 12 12.549 -9.711 2.986 1.00 11.42 C ATOM 204 CZ PHE A 12 12.866 -9.949 4.309 1.00 32.23 C ATOM 0 H PHE A 12 7.785 -9.841 2.722 1.00 65.35 H new ATOM 0 HA PHE A 12 8.317 -8.322 5.171 1.00 34.03 H new ATOM 0 HB2 PHE A 12 9.070 -7.973 2.247 1.00 21.54 H new ATOM 0 HB3 PHE A 12 9.431 -6.775 3.474 1.00 21.54 H new ATOM 0 HD1 PHE A 12 10.208 -8.483 5.769 1.00 35.41 H new ATOM 0 HD2 PHE A 12 11.148 -8.843 1.630 1.00 32.22 H new ATOM 0 HE1 PHE A 12 12.266 -9.695 6.344 1.00 14.02 H new ATOM 0 HE2 PHE A 12 13.206 -10.057 2.202 1.00 11.42 H new ATOM 0 HZ PHE A 12 13.773 -10.479 4.561 1.00 32.23 H new ATOM 214 N GLY A 13 5.873 -7.447 4.743 1.00 14.13 N ATOM 215 CA GLY A 13 4.726 -6.563 4.646 1.00 73.11 C ATOM 216 C GLY A 13 5.013 -5.178 5.190 1.00 3.11 C ATOM 217 O GLY A 13 4.348 -4.716 6.118 1.00 62.24 O ATOM 0 H GLY A 13 5.809 -8.153 5.476 1.00 14.13 H new ATOM 0 HA2 GLY A 13 4.420 -6.484 3.603 1.00 73.11 H new ATOM 0 HA3 GLY A 13 3.889 -6.998 5.192 1.00 73.11 H new ATOM 221 N LYS A 14 6.009 -4.512 4.614 1.00 74.52 N ATOM 222 CA LYS A 14 6.384 -3.172 5.046 1.00 4.40 C ATOM 223 C LYS A 14 5.839 -2.118 4.087 1.00 24.01 C ATOM 224 O LYS A 14 4.890 -1.404 4.408 1.00 60.40 O ATOM 225 CB LYS A 14 7.907 -3.052 5.140 1.00 2.11 C ATOM 226 CG LYS A 14 8.539 -4.058 6.086 1.00 21.11 C ATOM 227 CD LYS A 14 10.050 -3.908 6.132 1.00 45.32 C ATOM 228 CE LYS A 14 10.513 -3.328 7.460 1.00 50.33 C ATOM 229 NZ LYS A 14 10.229 -1.869 7.557 1.00 61.12 N ATOM 0 H LYS A 14 6.571 -4.880 3.846 1.00 74.52 H new ATOM 0 HA LYS A 14 5.950 -3.000 6.031 1.00 4.40 H new ATOM 0 HB2 LYS A 14 8.335 -3.182 4.146 1.00 2.11 H new ATOM 0 HB3 LYS A 14 8.164 -2.045 5.469 1.00 2.11 H new ATOM 0 HG2 LYS A 14 8.129 -3.925 7.087 1.00 21.11 H new ATOM 0 HG3 LYS A 14 8.282 -5.069 5.768 1.00 21.11 H new ATOM 0 HD2 LYS A 14 10.518 -4.880 5.975 1.00 45.32 H new ATOM 0 HD3 LYS A 14 10.377 -3.262 5.318 1.00 45.32 H new ATOM 0 HE2 LYS A 14 10.016 -3.850 8.277 1.00 50.33 H new ATOM 0 HE3 LYS A 14 11.583 -3.498 7.577 1.00 50.33 H new ATOM 0 HZ1 LYS A 14 10.559 -1.511 8.476 1.00 61.12 H new ATOM 0 HZ2 LYS A 14 10.724 -1.367 6.792 1.00 61.12 H new ATOM 0 HZ3 LYS A 14 9.205 -1.708 7.471 1.00 61.12 H new ATOM 243 N GLY A 15 6.446 -2.027 2.907 1.00 20.43 N ATOM 244 CA GLY A 15 6.006 -1.059 1.920 1.00 65.34 C ATOM 245 C GLY A 15 5.186 -1.692 0.813 1.00 10.30 C ATOM 246 O GLY A 15 4.070 -2.154 1.045 1.00 53.10 O ATOM 0 H GLY A 15 7.234 -2.606 2.618 1.00 20.43 H new ATOM 0 HA2 GLY A 15 5.413 -0.287 2.411 1.00 65.34 H new ATOM 0 HA3 GLY A 15 6.876 -0.565 1.487 1.00 65.34 H new ATOM 250 N GLY A 16 5.740 -1.711 -0.396 1.00 20.14 N ATOM 251 CA GLY A 16 5.037 -2.292 -1.525 1.00 22.14 C ATOM 252 C GLY A 16 5.273 -1.526 -2.811 1.00 10.31 C ATOM 253 O GLY A 16 4.341 -0.962 -3.385 1.00 63.21 O ATOM 0 H GLY A 16 6.663 -1.335 -0.613 1.00 20.14 H new ATOM 0 HA2 GLY A 16 5.359 -3.325 -1.657 1.00 22.14 H new ATOM 0 HA3 GLY A 16 3.969 -2.316 -1.311 1.00 22.14 H new