USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=2 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+ -166:sc= 0 (180deg=-0.0478) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 2.869 -5.354 0.101 1.00 32.43 N ATOM 18 CA ALA A 2 4.286 -5.383 -0.239 1.00 32.10 C ATOM 19 C ALA A 2 4.518 -6.101 -1.564 1.00 32.51 C ATOM 20 O ALA A 2 5.086 -7.193 -1.598 1.00 2.02 O ATOM 21 CB ALA A 2 5.082 -6.051 0.872 1.00 21.03 C ATOM 0 HA ALA A 2 4.629 -4.354 -0.348 1.00 32.10 H new ATOM 0 HB1 ALA A 2 6.139 -6.066 0.604 1.00 21.03 H new ATOM 0 HB2 ALA A 2 4.950 -5.494 1.800 1.00 21.03 H new ATOM 0 HB3 ALA A 2 4.728 -7.073 1.009 1.00 21.03 H new ATOM 27 N ARG A 3 4.074 -5.483 -2.653 1.00 12.50 N ATOM 28 CA ARG A 3 4.232 -6.064 -3.980 1.00 74.44 C ATOM 29 C ARG A 3 5.708 -6.244 -4.323 1.00 54.34 C ATOM 30 O ARG A 3 6.153 -7.347 -4.636 1.00 3.01 O ATOM 31 CB ARG A 3 3.556 -5.181 -5.031 1.00 65.23 C ATOM 32 CG ARG A 3 4.382 -4.998 -6.294 1.00 41.22 C ATOM 33 CD ARG A 3 3.559 -4.380 -7.413 1.00 55.13 C ATOM 34 NE ARG A 3 4.400 -3.800 -8.456 1.00 44.13 N ATOM 35 CZ ARG A 3 3.978 -3.560 -9.693 1.00 0.45 C ATOM 36 NH1 ARG A 3 2.731 -3.847 -10.038 1.00 72.43 N ATOM 37 NH2 ARG A 3 4.804 -3.030 -10.586 1.00 12.32 N ATOM 0 H ARG A 3 3.602 -4.579 -2.642 1.00 12.50 H new ATOM 0 HA ARG A 3 3.755 -7.044 -3.979 1.00 74.44 H new ATOM 0 HB2 ARG A 3 2.594 -5.618 -5.296 1.00 65.23 H new ATOM 0 HB3 ARG A 3 3.352 -4.203 -4.595 1.00 65.23 H new ATOM 0 HG2 ARG A 3 5.241 -4.363 -6.079 1.00 41.22 H new ATOM 0 HG3 ARG A 3 4.772 -5.963 -6.618 1.00 41.22 H new ATOM 0 HD2 ARG A 3 2.913 -5.141 -7.850 1.00 55.13 H new ATOM 0 HD3 ARG A 3 2.909 -3.608 -7.001 1.00 55.13 H new ATOM 0 HE ARG A 3 5.365 -3.566 -8.222 1.00 44.13 H new ATOM 0 HH11 ARG A 3 2.093 -4.253 -9.353 1.00 72.43 H new ATOM 0 HH12 ARG A 3 2.409 -3.662 -10.988 1.00 72.43 H new ATOM 0 HH21 ARG A 3 5.764 -2.806 -10.323 1.00 12.32 H new ATOM 0 HH22 ARG A 3 4.479 -2.846 -11.535 1.00 12.32 H new ATOM 51 N GLY A 4 6.461 -5.150 -4.263 1.00 43.10 N ATOM 52 CA GLY A 4 7.878 -5.208 -4.570 1.00 44.54 C ATOM 53 C GLY A 4 8.589 -6.320 -3.825 1.00 35.11 C ATOM 54 O GLY A 4 9.626 -6.811 -4.270 1.00 41.51 O ATOM 0 H GLY A 4 6.115 -4.225 -4.007 1.00 43.10 H new ATOM 0 HA2 GLY A 4 8.008 -5.353 -5.642 1.00 44.54 H new ATOM 0 HA3 GLY A 4 8.340 -4.253 -4.319 1.00 44.54 H new ATOM 58 N TRP A 5 8.030 -6.718 -2.688 1.00 2.14 N ATOM 59 CA TRP A 5 8.618 -7.779 -1.878 1.00 4.23 C ATOM 60 C TRP A 5 7.960 -9.121 -2.177 1.00 14.21 C ATOM 61 O TRP A 5 8.584 -10.174 -2.045 1.00 40.32 O ATOM 62 CB TRP A 5 8.481 -7.449 -0.390 1.00 75.25 C ATOM 63 CG TRP A 5 8.750 -6.009 -0.074 1.00 23.44 C ATOM 64 CD1 TRP A 5 7.992 -4.934 -0.439 1.00 44.24 C ATOM 65 CD2 TRP A 5 9.856 -5.489 0.672 1.00 41.42 C ATOM 66 NE1 TRP A 5 8.561 -3.776 0.034 1.00 54.43 N ATOM 67 CE2 TRP A 5 9.704 -4.089 0.719 1.00 2.05 C ATOM 68 CE3 TRP A 5 10.959 -6.068 1.305 1.00 35.25 C ATOM 69 CZ2 TRP A 5 10.614 -3.264 1.374 1.00 4.43 C ATOM 70 CZ3 TRP A 5 11.861 -5.248 1.955 1.00 41.33 C ATOM 71 CH2 TRP A 5 11.685 -3.858 1.986 1.00 14.00 C ATOM 0 H TRP A 5 7.171 -6.322 -2.306 1.00 2.14 H new ATOM 0 HA TRP A 5 9.676 -7.851 -2.131 1.00 4.23 H new ATOM 0 HB2 TRP A 5 7.474 -7.704 -0.060 1.00 75.25 H new ATOM 0 HB3 TRP A 5 9.171 -8.073 0.178 1.00 75.25 H new ATOM 0 HD1 TRP A 5 7.080 -4.986 -1.015 1.00 44.24 H new ATOM 0 HE1 TRP A 5 8.191 -2.835 -0.103 1.00 54.43 H new ATOM 0 HE3 TRP A 5 11.104 -7.138 1.286 1.00 35.25 H new ATOM 0 HZ2 TRP A 5 10.480 -2.193 1.399 1.00 4.43 H new ATOM 0 HZ3 TRP A 5 12.717 -5.686 2.448 1.00 41.33 H new ATOM 0 HH2 TRP A 5 12.408 -3.244 2.502 1.00 14.00 H new ATOM 82 N LYS A 6 6.694 -9.077 -2.580 1.00 64.15 N ATOM 83 CA LYS A 6 5.950 -10.290 -2.900 1.00 44.42 C ATOM 84 C LYS A 6 6.750 -11.187 -3.839 1.00 41.13 C ATOM 85 O LYS A 6 6.732 -12.411 -3.709 1.00 10.15 O ATOM 86 CB LYS A 6 4.606 -9.934 -3.539 1.00 60.12 C ATOM 87 CG LYS A 6 3.699 -11.133 -3.755 1.00 62.30 C ATOM 88 CD LYS A 6 3.526 -11.939 -2.478 1.00 40.51 C ATOM 89 CE LYS A 6 2.065 -12.278 -2.227 1.00 52.10 C ATOM 90 NZ LYS A 6 1.271 -11.074 -1.856 1.00 44.51 N ATOM 0 H LYS A 6 6.162 -8.214 -2.693 1.00 64.15 H new ATOM 0 HA LYS A 6 5.772 -10.833 -1.972 1.00 44.42 H new ATOM 0 HB2 LYS A 6 4.093 -9.210 -2.906 1.00 60.12 H new ATOM 0 HB3 LYS A 6 4.786 -9.448 -4.498 1.00 60.12 H new ATOM 0 HG2 LYS A 6 2.725 -10.794 -4.107 1.00 62.30 H new ATOM 0 HG3 LYS A 6 4.116 -11.770 -4.535 1.00 62.30 H new ATOM 0 HD2 LYS A 6 4.108 -12.858 -2.545 1.00 40.51 H new ATOM 0 HD3 LYS A 6 3.920 -11.374 -1.633 1.00 40.51 H new ATOM 0 HE2 LYS A 6 1.639 -12.732 -3.122 1.00 52.10 H new ATOM 0 HE3 LYS A 6 1.996 -13.018 -1.430 1.00 52.10 H new ATOM 0 HZ1 LYS A 6 0.353 -11.370 -1.467 1.00 44.51 H new ATOM 0 HZ2 LYS A 6 1.789 -10.523 -1.142 1.00 44.51 H new ATOM 0 HZ3 LYS A 6 1.116 -10.487 -2.700 1.00 44.51 H new ATOM 104 N ARG A 7 7.452 -10.570 -4.785 1.00 31.33 N ATOM 105 CA ARG A 7 8.258 -11.314 -5.745 1.00 43.21 C ATOM 106 C ARG A 7 9.298 -12.174 -5.032 1.00 13.31 C ATOM 107 O ARG A 7 9.356 -13.388 -5.229 1.00 11.25 O ATOM 108 CB ARG A 7 8.952 -10.353 -6.712 1.00 64.23 C ATOM 109 CG ARG A 7 8.014 -9.334 -7.338 1.00 35.45 C ATOM 110 CD ARG A 7 8.781 -8.179 -7.962 1.00 33.32 C ATOM 111 NE ARG A 7 7.922 -7.025 -8.214 1.00 4.01 N ATOM 112 CZ ARG A 7 7.098 -6.935 -9.251 1.00 74.13 C ATOM 113 NH1 ARG A 7 7.020 -7.926 -10.128 1.00 73.43 N ATOM 114 NH2 ARG A 7 6.348 -5.852 -9.413 1.00 2.02 N ATOM 0 H ARG A 7 7.478 -9.558 -4.907 1.00 31.33 H new ATOM 0 HA ARG A 7 7.594 -11.970 -6.308 1.00 43.21 H new ATOM 0 HB2 ARG A 7 9.744 -9.826 -6.181 1.00 64.23 H new ATOM 0 HB3 ARG A 7 9.429 -10.930 -7.504 1.00 64.23 H new ATOM 0 HG2 ARG A 7 7.403 -9.820 -8.099 1.00 35.45 H new ATOM 0 HG3 ARG A 7 7.332 -8.951 -6.579 1.00 35.45 H new ATOM 0 HD2 ARG A 7 9.597 -7.886 -7.301 1.00 33.32 H new ATOM 0 HD3 ARG A 7 9.232 -8.507 -8.899 1.00 33.32 H new ATOM 0 HE ARG A 7 7.957 -6.245 -7.557 1.00 4.01 H new ATOM 0 HH11 ARG A 7 7.594 -8.760 -10.007 1.00 73.43 H new ATOM 0 HH12 ARG A 7 6.386 -7.854 -10.924 1.00 73.43 H new ATOM 0 HH21 ARG A 7 6.404 -5.087 -8.740 1.00 2.02 H new ATOM 0 HH22 ARG A 7 5.715 -5.784 -10.210 1.00 2.02 H new ATOM 128 N LYS A 8 10.118 -11.536 -4.203 1.00 75.12 N ATOM 129 CA LYS A 8 11.155 -12.241 -3.460 1.00 32.05 C ATOM 130 C LYS A 8 10.571 -12.926 -2.228 1.00 2.32 C ATOM 131 O LYS A 8 10.388 -14.144 -2.211 1.00 51.53 O ATOM 132 CB LYS A 8 12.260 -11.269 -3.040 1.00 63.33 C ATOM 133 CG LYS A 8 12.940 -10.579 -4.210 1.00 73.55 C ATOM 134 CD LYS A 8 13.983 -9.580 -3.739 1.00 63.54 C ATOM 135 CE LYS A 8 15.167 -9.519 -4.693 1.00 32.52 C ATOM 136 NZ LYS A 8 15.405 -8.137 -5.193 1.00 65.30 N ATOM 0 H LYS A 8 10.084 -10.531 -4.029 1.00 75.12 H new ATOM 0 HA LYS A 8 11.579 -13.004 -4.112 1.00 32.05 H new ATOM 0 HB2 LYS A 8 11.835 -10.513 -2.380 1.00 63.33 H new ATOM 0 HB3 LYS A 8 13.009 -11.811 -2.463 1.00 63.33 H new ATOM 0 HG2 LYS A 8 13.412 -11.325 -4.849 1.00 73.55 H new ATOM 0 HG3 LYS A 8 12.192 -10.067 -4.816 1.00 73.55 H new ATOM 0 HD2 LYS A 8 13.530 -8.592 -3.655 1.00 63.54 H new ATOM 0 HD3 LYS A 8 14.330 -9.857 -2.744 1.00 63.54 H new ATOM 0 HE2 LYS A 8 16.061 -9.881 -4.186 1.00 32.52 H new ATOM 0 HE3 LYS A 8 14.988 -10.185 -5.537 1.00 32.52 H new ATOM 0 HZ1 LYS A 8 16.219 -8.137 -5.840 1.00 65.30 H new ATOM 0 HZ2 LYS A 8 14.561 -7.801 -5.699 1.00 65.30 H new ATOM 0 HZ3 LYS A 8 15.601 -7.506 -4.390 1.00 65.30 H new ATOM 150 N CYS A 9 10.280 -12.136 -1.200 1.00 23.21 N ATOM 151 CA CYS A 9 9.716 -12.667 0.036 1.00 3.12 C ATOM 152 C CYS A 9 8.362 -12.031 0.333 1.00 2.31 C ATOM 153 O CYS A 9 8.254 -10.830 0.580 1.00 11.54 O ATOM 154 CB CYS A 9 10.674 -12.424 1.203 1.00 22.45 C ATOM 155 SG CYS A 9 11.409 -13.931 1.881 1.00 71.44 S ATOM 0 H CYS A 9 10.425 -11.126 -1.198 1.00 23.21 H new ATOM 0 HA CYS A 9 9.573 -13.740 -0.090 1.00 3.12 H new ATOM 0 HB2 CYS A 9 11.473 -11.760 0.871 1.00 22.45 H new ATOM 0 HB3 CYS A 9 10.138 -11.905 1.997 1.00 22.45 H new ATOM 0 HG CYS A 9 12.205 -13.622 2.861 1.00 71.44 H new ATOM 161 N PRO A 10 7.303 -12.853 0.307 1.00 62.51 N ATOM 162 CA PRO A 10 5.937 -12.393 0.570 1.00 75.22 C ATOM 163 C PRO A 10 5.725 -12.008 2.030 1.00 22.51 C ATOM 164 O PRO A 10 4.762 -11.319 2.368 1.00 31.11 O ATOM 165 CB PRO A 10 5.077 -13.607 0.207 1.00 65.01 C ATOM 166 CG PRO A 10 5.982 -14.778 0.385 1.00 55.34 C ATOM 167 CD PRO A 10 7.359 -14.297 0.019 1.00 14.43 C ATOM 0 HA PRO A 10 5.694 -11.495 0.002 1.00 75.22 H new ATOM 0 HB2 PRO A 10 4.202 -13.680 0.853 1.00 65.01 H new ATOM 0 HB3 PRO A 10 4.711 -13.541 -0.818 1.00 65.01 H new ATOM 0 HG2 PRO A 10 5.955 -15.139 1.413 1.00 55.34 H new ATOM 0 HG3 PRO A 10 5.676 -15.608 -0.252 1.00 55.34 H new ATOM 0 HD2 PRO A 10 8.129 -14.795 0.609 1.00 14.43 H new ATOM 0 HD3 PRO A 10 7.587 -14.489 -1.030 1.00 14.43 H new ATOM 175 N LEU A 11 6.631 -12.457 2.892 1.00 32.32 N ATOM 176 CA LEU A 11 6.544 -12.159 4.318 1.00 72.34 C ATOM 177 C LEU A 11 7.160 -10.799 4.628 1.00 13.31 C ATOM 178 O LEU A 11 7.265 -10.404 5.789 1.00 4.24 O ATOM 179 CB LEU A 11 7.248 -13.248 5.130 1.00 15.31 C ATOM 180 CG LEU A 11 8.761 -13.097 5.285 1.00 2.30 C ATOM 181 CD1 LEU A 11 9.105 -12.545 6.660 1.00 33.30 C ATOM 182 CD2 LEU A 11 9.457 -14.431 5.054 1.00 14.53 C ATOM 0 H LEU A 11 7.434 -13.028 2.629 1.00 32.32 H new ATOM 0 HA LEU A 11 5.490 -12.132 4.595 1.00 72.34 H new ATOM 0 HB2 LEU A 11 6.802 -13.277 6.124 1.00 15.31 H new ATOM 0 HB3 LEU A 11 7.045 -14.211 4.661 1.00 15.31 H new ATOM 0 HG LEU A 11 9.115 -12.391 4.534 1.00 2.30 H new ATOM 0 HD11 LEU A 11 10.186 -12.445 6.752 1.00 33.30 H new ATOM 0 HD12 LEU A 11 8.638 -11.569 6.787 1.00 33.30 H new ATOM 0 HD13 LEU A 11 8.738 -13.226 7.428 1.00 33.30 H new ATOM 0 HD21 LEU A 11 10.534 -14.304 5.168 1.00 14.53 H new ATOM 0 HD22 LEU A 11 9.098 -15.159 5.781 1.00 14.53 H new ATOM 0 HD23 LEU A 11 9.238 -14.786 4.047 1.00 14.53 H new ATOM 194 N PHE A 12 7.563 -10.085 3.582 1.00 12.01 N ATOM 195 CA PHE A 12 8.167 -8.768 3.743 1.00 41.53 C ATOM 196 C PHE A 12 7.131 -7.666 3.541 1.00 51.32 C ATOM 197 O PHE A 12 7.200 -6.903 2.578 1.00 12.54 O ATOM 198 CB PHE A 12 9.319 -8.587 2.752 1.00 23.32 C ATOM 199 CG PHE A 12 10.675 -8.615 3.398 1.00 30.22 C ATOM 200 CD1 PHE A 12 10.962 -7.789 4.473 1.00 42.14 C ATOM 201 CD2 PHE A 12 11.662 -9.467 2.931 1.00 63.54 C ATOM 202 CE1 PHE A 12 12.209 -7.812 5.070 1.00 74.43 C ATOM 203 CE2 PHE A 12 12.910 -9.496 3.524 1.00 43.42 C ATOM 204 CZ PHE A 12 13.184 -8.666 4.594 1.00 62.22 C ATOM 0 H PHE A 12 7.482 -10.397 2.614 1.00 12.01 H new ATOM 0 HA PHE A 12 8.555 -8.696 4.759 1.00 41.53 H new ATOM 0 HB2 PHE A 12 9.267 -9.374 1.999 1.00 23.32 H new ATOM 0 HB3 PHE A 12 9.193 -7.638 2.230 1.00 23.32 H new ATOM 0 HD1 PHE A 12 10.203 -7.119 4.849 1.00 42.14 H new ATOM 0 HD2 PHE A 12 11.454 -10.116 2.094 1.00 63.54 H new ATOM 0 HE1 PHE A 12 12.420 -7.163 5.907 1.00 74.43 H new ATOM 0 HE2 PHE A 12 13.670 -10.167 3.151 1.00 43.42 H new ATOM 0 HZ PHE A 12 14.159 -8.685 5.057 1.00 62.22 H new ATOM 214 N GLY A 13 6.170 -7.590 4.457 1.00 72.24 N ATOM 215 CA GLY A 13 5.132 -6.580 4.361 1.00 2.04 C ATOM 216 C GLY A 13 5.616 -5.210 4.794 1.00 55.00 C ATOM 217 O GLY A 13 5.044 -4.598 5.696 1.00 12.52 O ATOM 0 H GLY A 13 6.092 -8.210 5.263 1.00 72.24 H new ATOM 0 HA2 GLY A 13 4.774 -6.528 3.333 1.00 2.04 H new ATOM 0 HA3 GLY A 13 4.284 -6.875 4.979 1.00 2.04 H new ATOM 221 N LYS A 14 6.673 -4.727 4.151 1.00 61.13 N ATOM 222 CA LYS A 14 7.235 -3.421 4.473 1.00 12.23 C ATOM 223 C LYS A 14 6.698 -2.350 3.530 1.00 52.55 C ATOM 224 O LYS A 14 5.838 -1.553 3.904 1.00 73.43 O ATOM 225 CB LYS A 14 8.762 -3.466 4.394 1.00 4.01 C ATOM 226 CG LYS A 14 9.430 -2.155 4.772 1.00 61.11 C ATOM 227 CD LYS A 14 8.900 -1.619 6.091 1.00 21.23 C ATOM 228 CE LYS A 14 10.026 -1.112 6.980 1.00 70.35 C ATOM 229 NZ LYS A 14 10.590 -2.195 7.833 1.00 53.23 N ATOM 0 H LYS A 14 7.159 -5.221 3.402 1.00 61.13 H new ATOM 0 HA LYS A 14 6.938 -3.167 5.490 1.00 12.23 H new ATOM 0 HB2 LYS A 14 9.128 -4.254 5.052 1.00 4.01 H new ATOM 0 HB3 LYS A 14 9.057 -3.735 3.380 1.00 4.01 H new ATOM 0 HG2 LYS A 14 10.508 -2.302 4.845 1.00 61.11 H new ATOM 0 HG3 LYS A 14 9.261 -1.420 3.985 1.00 61.11 H new ATOM 0 HD2 LYS A 14 8.194 -0.811 5.899 1.00 21.23 H new ATOM 0 HD3 LYS A 14 8.351 -2.405 6.610 1.00 21.23 H new ATOM 0 HE2 LYS A 14 10.816 -0.690 6.360 1.00 70.35 H new ATOM 0 HE3 LYS A 14 9.654 -0.307 7.614 1.00 70.35 H new ATOM 0 HZ1 LYS A 14 11.354 -1.809 8.424 1.00 53.23 H new ATOM 0 HZ2 LYS A 14 9.842 -2.581 8.444 1.00 53.23 H new ATOM 0 HZ3 LYS A 14 10.968 -2.952 7.228 1.00 53.23 H new ATOM 243 N GLY A 15 7.210 -2.337 2.303 1.00 45.33 N ATOM 244 CA GLY A 15 6.769 -1.360 1.324 1.00 2.15 C ATOM 245 C GLY A 15 5.812 -1.949 0.308 1.00 74.21 C ATOM 246 O GLY A 15 4.682 -2.305 0.642 1.00 42.11 O ATOM 0 H GLY A 15 7.923 -2.986 1.969 1.00 45.33 H new ATOM 0 HA2 GLY A 15 6.284 -0.530 1.837 1.00 2.15 H new ATOM 0 HA3 GLY A 15 7.637 -0.951 0.807 1.00 2.15 H new ATOM 250 N GLY A 16 6.263 -2.052 -0.939 1.00 1.54 N ATOM 251 CA GLY A 16 5.425 -2.601 -1.988 1.00 51.54 C ATOM 252 C GLY A 16 5.698 -1.968 -3.339 1.00 13.45 C ATOM 253 O GLY A 16 5.531 -0.760 -3.511 1.00 34.34 O ATOM 0 H GLY A 16 7.194 -1.765 -1.241 1.00 1.54 H new ATOM 0 HA2 GLY A 16 5.589 -3.677 -2.054 1.00 51.54 H new ATOM 0 HA3 GLY A 16 4.377 -2.454 -1.726 1.00 51.54 H new