USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 4 LYS NZ :NH3+ -110:sc= -0.0188 (180deg=-0.216) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.172) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 6.410 0.669 0.021 1.00 0.00 N ATOM 42 CA GLY A 3 4.927 0.591 -0.114 1.00 0.00 C ATOM 43 C GLY A 3 4.568 -0.375 -1.244 1.00 0.00 C ATOM 44 O GLY A 3 3.532 -0.257 -1.869 1.00 0.00 O ATOM 0 HA2 GLY A 3 4.483 0.253 0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.518 1.579 -0.322 1.00 0.00 H new ATOM 48 N LYS A 4 5.415 -1.331 -1.512 1.00 0.00 N ATOM 49 CA LYS A 4 5.121 -2.305 -2.602 1.00 0.00 C ATOM 50 C LYS A 4 3.741 -2.933 -2.392 1.00 0.00 C ATOM 51 O LYS A 4 3.120 -3.415 -3.319 1.00 0.00 O ATOM 52 CB LYS A 4 6.216 -3.365 -2.488 1.00 0.00 C ATOM 53 CG LYS A 4 6.017 -4.168 -1.201 1.00 0.00 C ATOM 54 CD LYS A 4 7.380 -4.498 -0.588 1.00 0.00 C ATOM 55 CE LYS A 4 7.968 -5.728 -1.283 1.00 0.00 C ATOM 56 NZ LYS A 4 7.286 -6.890 -0.647 1.00 0.00 N ATOM 0 H LYS A 4 6.298 -1.480 -1.023 1.00 0.00 H new ATOM 0 HA LYS A 4 5.108 -1.835 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.185 -4.029 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.197 -2.891 -2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.417 -3.597 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.470 -5.087 -1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.055 -3.649 -0.696 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.274 -4.687 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.784 -5.701 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.048 -5.780 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.966 -7.412 -0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.503 -6.550 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.913 -7.520 -1.385 1.00 0.00 H new ATOM 70 N ILE A 5 3.256 -2.930 -1.181 1.00 0.00 N ATOM 71 CA ILE A 5 1.916 -3.527 -0.912 1.00 0.00 C ATOM 72 C ILE A 5 1.078 -2.578 -0.050 1.00 0.00 C ATOM 73 O ILE A 5 0.044 -2.947 0.469 1.00 0.00 O ATOM 74 CB ILE A 5 2.205 -4.823 -0.156 1.00 0.00 C ATOM 75 CG1 ILE A 5 0.894 -5.576 0.082 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.854 -4.495 1.190 1.00 0.00 C ATOM 77 CD1 ILE A 5 1.199 -6.998 0.555 1.00 0.00 C ATOM 0 H ILE A 5 3.729 -2.540 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 5 1.352 -3.706 -1.827 1.00 0.00 H new ATOM 0 HB ILE A 5 2.881 -5.444 -0.744 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.293 -5.055 0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.307 -5.605 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.060 -5.419 1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.787 -3.957 1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.178 -3.875 1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.265 -7.533 0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.782 -7.517 -0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.768 -6.958 1.484 1.00 0.00 H new ATOM 89 N TRP A 6 1.518 -1.360 0.106 1.00 0.00 N ATOM 90 CA TRP A 6 0.746 -0.389 0.935 1.00 0.00 C ATOM 91 C TRP A 6 0.132 0.695 0.045 1.00 0.00 C ATOM 92 O TRP A 6 -0.849 1.320 0.398 1.00 0.00 O ATOM 93 CB TRP A 6 1.773 0.220 1.890 1.00 0.00 C ATOM 94 CG TRP A 6 1.192 0.294 3.265 1.00 0.00 C ATOM 95 CD1 TRP A 6 1.055 1.429 3.990 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.668 -0.785 4.092 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.481 1.114 5.209 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.224 -0.238 5.319 1.00 0.00 C ATOM 99 CE3 TRP A 6 0.537 -2.172 3.898 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -0.331 -1.039 6.318 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -0.021 -2.981 4.902 1.00 0.00 C ATOM 102 CH2 TRP A 6 -0.454 -2.415 6.110 1.00 0.00 C ATOM 0 H TRP A 6 2.378 -0.994 -0.304 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.076 -0.864 1.470 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.680 -0.384 1.899 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.057 1.216 1.549 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.346 2.418 3.669 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.273 1.797 5.937 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.867 -2.618 2.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.663 -0.598 7.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.117 -4.045 4.743 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.882 -3.042 6.878 1.00 0.00 H new ATOM 113 N LYS A 7 0.701 0.922 -1.107 1.00 0.00 N ATOM 114 CA LYS A 7 0.149 1.966 -2.018 1.00 0.00 C ATOM 115 C LYS A 7 -1.297 1.631 -2.392 1.00 0.00 C ATOM 116 O LYS A 7 -2.130 2.509 -2.503 1.00 0.00 O ATOM 117 CB LYS A 7 1.046 1.925 -3.256 1.00 0.00 C ATOM 118 CG LYS A 7 2.101 3.028 -3.159 1.00 0.00 C ATOM 119 CD LYS A 7 3.321 2.645 -3.999 1.00 0.00 C ATOM 120 CE LYS A 7 3.879 3.893 -4.687 1.00 0.00 C ATOM 121 NZ LYS A 7 3.400 3.802 -6.095 1.00 0.00 N ATOM 0 H LYS A 7 1.523 0.431 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 7 0.137 2.953 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.529 0.951 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.447 2.058 -4.157 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.687 3.973 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.394 3.175 -2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.085 2.194 -3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.043 1.899 -4.744 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.520 4.803 -4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.968 3.916 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.742 4.624 -6.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.763 2.929 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.360 3.789 -6.108 1.00 0.00 H new ATOM 135 N PRO A 8 -1.545 0.362 -2.574 1.00 0.00 N ATOM 136 CA PRO A 8 -2.923 -0.060 -2.940 1.00 0.00 C ATOM 137 C PRO A 8 -3.674 -0.559 -1.703 1.00 0.00 C ATOM 138 O PRO A 8 -4.822 -0.227 -1.486 1.00 0.00 O ATOM 139 CB PRO A 8 -2.709 -1.194 -3.938 1.00 0.00 C ATOM 140 CG PRO A 8 -1.357 -1.737 -3.616 1.00 0.00 C ATOM 141 CD PRO A 8 -0.544 -0.594 -3.070 1.00 0.00 C ATOM 0 HA PRO A 8 -3.520 0.753 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.477 -1.960 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.755 -0.831 -4.965 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.429 -2.543 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.887 -2.154 -4.506 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.120 -0.924 -2.271 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.083 -0.148 -3.842 1.00 0.00 H new ATOM 149 N ILE A 9 -3.035 -1.355 -0.890 1.00 0.00 N ATOM 150 CA ILE A 9 -3.714 -1.874 0.332 1.00 0.00 C ATOM 151 C ILE A 9 -4.268 -0.713 1.162 1.00 0.00 C ATOM 152 O ILE A 9 -5.370 -0.771 1.670 1.00 0.00 O ATOM 153 CB ILE A 9 -2.624 -2.615 1.106 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.335 -3.954 0.423 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.097 -2.867 2.539 1.00 0.00 C ATOM 156 CD1 ILE A 9 -3.591 -4.827 0.457 1.00 0.00 C ATOM 0 H ILE A 9 -2.073 -1.668 -1.019 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.556 -2.523 0.093 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.717 -2.011 1.123 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.022 -3.788 -0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.513 -4.462 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.320 -3.395 3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.305 -1.914 3.026 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.004 -3.471 2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.385 -5.780 -0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.883 -5.004 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.401 -4.320 -0.067 1.00 0.00 H new ATOM 168 N LYS A 10 -3.513 0.342 1.302 1.00 0.00 N ATOM 169 CA LYS A 10 -3.999 1.505 2.098 1.00 0.00 C ATOM 170 C LYS A 10 -5.283 2.066 1.483 1.00 0.00 C ATOM 171 O LYS A 10 -6.076 2.702 2.149 1.00 0.00 O ATOM 172 CB LYS A 10 -2.871 2.535 2.022 1.00 0.00 C ATOM 173 CG LYS A 10 -3.396 3.902 2.468 1.00 0.00 C ATOM 174 CD LYS A 10 -3.903 4.676 1.251 1.00 0.00 C ATOM 175 CE LYS A 10 -3.174 6.019 1.158 1.00 0.00 C ATOM 176 NZ LYS A 10 -3.716 6.828 2.285 1.00 0.00 N ATOM 0 H LYS A 10 -2.582 0.449 0.900 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.233 1.234 3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.040 2.228 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.488 2.596 1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.200 3.776 3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.604 4.463 2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.736 4.096 0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.978 4.839 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.095 5.890 1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.359 6.503 0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.028 7.754 1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.524 6.331 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.975 6.964 3.002 1.00 0.00 H new ATOM 190 N LYS A 11 -5.495 1.836 0.216 1.00 0.00 N ATOM 191 CA LYS A 11 -6.729 2.355 -0.441 1.00 0.00 C ATOM 192 C LYS A 11 -7.913 1.432 -0.142 1.00 0.00 C ATOM 193 O LYS A 11 -9.007 1.881 0.138 1.00 0.00 O ATOM 194 CB LYS A 11 -6.413 2.354 -1.937 1.00 0.00 C ATOM 195 CG LYS A 11 -6.445 3.789 -2.467 1.00 0.00 C ATOM 196 CD LYS A 11 -7.573 3.931 -3.490 1.00 0.00 C ATOM 197 CE LYS A 11 -7.045 4.644 -4.737 1.00 0.00 C ATOM 198 NZ LYS A 11 -8.104 4.453 -5.766 1.00 0.00 N ATOM 0 H LYS A 11 -4.867 1.311 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.001 3.348 -0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.432 1.912 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.138 1.741 -2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.596 4.488 -1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.489 4.039 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.962 2.948 -3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.400 4.495 -3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.870 5.702 -4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.096 4.218 -5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.815 4.915 -6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.244 3.436 -5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.994 4.874 -5.431 1.00 0.00 H new ATOM 212 N LEU A 12 -7.703 0.146 -0.197 1.00 0.00 N ATOM 213 CA LEU A 12 -8.817 -0.805 0.086 1.00 0.00 C ATOM 214 C LEU A 12 -9.155 -0.791 1.579 1.00 0.00 C ATOM 215 O LEU A 12 -10.213 -1.224 1.990 1.00 0.00 O ATOM 216 CB LEU A 12 -8.283 -2.176 -0.331 1.00 0.00 C ATOM 217 CG LEU A 12 -8.981 -2.628 -1.615 1.00 0.00 C ATOM 218 CD1 LEU A 12 -7.951 -3.230 -2.572 1.00 0.00 C ATOM 219 CD2 LEU A 12 -10.036 -3.683 -1.275 1.00 0.00 C ATOM 0 H LEU A 12 -6.809 -0.288 -0.425 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.730 -0.544 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.206 -2.126 -0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.455 -2.902 0.464 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.460 -1.771 -2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.449 -3.552 -3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.197 -2.481 -2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.472 -4.087 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.535 -4.007 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.555 -4.539 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.771 -3.256 -0.592 1.00 0.00 H new ATOM 231 N PHE A 13 -8.263 -0.296 2.393 1.00 0.00 N ATOM 232 CA PHE A 13 -8.533 -0.254 3.859 1.00 0.00 C ATOM 233 C PHE A 13 -8.723 1.194 4.320 1.00 0.00 C ATOM 234 O PHE A 13 -8.532 2.121 3.559 1.00 0.00 O ATOM 235 CB PHE A 13 -7.290 -0.864 4.508 1.00 0.00 C ATOM 236 CG PHE A 13 -7.529 -2.332 4.772 1.00 0.00 C ATOM 237 CD1 PHE A 13 -8.343 -3.075 3.909 1.00 0.00 C ATOM 238 CD2 PHE A 13 -6.937 -2.949 5.880 1.00 0.00 C ATOM 239 CE1 PHE A 13 -8.565 -4.435 4.153 1.00 0.00 C ATOM 240 CE2 PHE A 13 -7.159 -4.309 6.125 1.00 0.00 C ATOM 241 CZ PHE A 13 -7.973 -5.052 5.262 1.00 0.00 C ATOM 0 H PHE A 13 -7.359 0.081 2.107 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.440 -0.795 4.128 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.426 -0.737 3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.063 -0.348 5.441 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.800 -2.598 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.309 -2.376 6.546 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.192 -5.008 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.702 -4.785 6.980 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.145 -6.101 5.451 1.00 0.00 H new