USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 3 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0362) USER MOD Single : A 1 SER N :NH3+ -177:sc= 0.566 (180deg=0.56) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.343 -0.550 -8.067 1.00 0.00 N ATOM 2 CA SER A 1 -6.397 -0.155 -7.007 1.00 0.00 C ATOM 3 C SER A 1 -5.047 0.251 -7.593 1.00 0.00 C ATOM 4 O SER A 1 -4.606 -0.340 -8.576 1.00 0.00 O ATOM 5 CB SER A 1 -6.209 -1.289 -5.993 1.00 0.00 C ATOM 6 OG SER A 1 -7.449 -1.653 -5.425 1.00 0.00 O ATOM 0 H1 SER A 1 -8.266 -0.772 -7.643 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.452 0.232 -8.744 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.979 -1.389 -8.562 1.00 0.00 H new ATOM 0 HA SER A 1 -6.822 0.708 -6.494 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.759 -2.152 -6.483 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.521 -0.973 -5.208 1.00 0.00 H new ATOM 0 HG SER A 1 -7.313 -2.379 -4.781 1.00 0.00 H new ATOM 14 N CYS A 2 -4.392 1.245 -6.979 1.00 0.00 N ATOM 15 CA CYS A 2 -3.049 1.682 -7.334 1.00 0.00 C ATOM 16 C CYS A 2 -2.263 2.011 -6.066 1.00 0.00 C ATOM 17 O CYS A 2 -2.839 2.430 -5.063 1.00 0.00 O ATOM 18 CB CYS A 2 -3.096 2.881 -8.281 1.00 0.00 C ATOM 19 SG CYS A 2 -3.895 2.651 -9.894 1.00 0.00 S ATOM 0 H CYS A 2 -4.796 1.775 -6.206 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.542 0.873 -7.859 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.607 3.695 -7.767 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.072 3.209 -8.458 1.00 0.00 H new ATOM 24 N HIS A 3 -0.948 1.778 -6.117 1.00 0.00 N ATOM 25 CA HIS A 3 -0.056 1.813 -4.969 1.00 0.00 C ATOM 26 C HIS A 3 1.387 1.985 -5.444 1.00 0.00 C ATOM 27 O HIS A 3 1.701 1.717 -6.602 1.00 0.00 O ATOM 28 CB HIS A 3 -0.206 0.501 -4.186 1.00 0.00 C ATOM 29 CG HIS A 3 0.016 -0.718 -5.048 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.028 -1.296 -5.772 1.00 0.00 N ATOM 31 CD2 HIS A 3 1.176 -1.390 -5.330 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.454 -2.278 -6.472 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.865 -2.377 -6.242 1.00 0.00 N ATOM 0 H HIS A 3 -0.467 1.554 -6.988 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.311 2.653 -4.322 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.505 0.492 -3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.203 0.455 -3.748 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.152 -1.185 -4.916 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.993 -2.923 -7.150 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.509 -3.049 -6.659 1.00 0.00 H new ATOM 41 N PHE A 4 2.275 2.393 -4.531 1.00 0.00 N ATOM 42 CA PHE A 4 3.707 2.441 -4.786 1.00 0.00 C ATOM 43 C PHE A 4 4.272 1.022 -4.704 1.00 0.00 C ATOM 44 O PHE A 4 4.548 0.524 -3.614 1.00 0.00 O ATOM 45 CB PHE A 4 4.387 3.387 -3.790 1.00 0.00 C ATOM 46 CG PHE A 4 3.944 4.830 -3.929 1.00 0.00 C ATOM 47 CD1 PHE A 4 4.378 5.592 -5.030 1.00 0.00 C ATOM 48 CD2 PHE A 4 3.050 5.394 -2.998 1.00 0.00 C ATOM 49 CE1 PHE A 4 3.912 6.906 -5.207 1.00 0.00 C ATOM 50 CE2 PHE A 4 2.592 6.712 -3.171 1.00 0.00 C ATOM 51 CZ PHE A 4 3.016 7.465 -4.279 1.00 0.00 C ATOM 0 H PHE A 4 2.014 2.699 -3.594 1.00 0.00 H new ATOM 0 HA PHE A 4 3.901 2.832 -5.785 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.177 3.047 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.467 3.332 -3.927 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.071 5.166 -5.741 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.716 4.814 -2.151 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.242 7.486 -6.056 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.914 7.146 -2.452 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.654 8.473 -4.418 1.00 0.00 H new ATOM 61 N GLY A 5 4.424 0.377 -5.865 1.00 0.00 N ATOM 62 CA GLY A 5 4.963 -0.965 -6.008 1.00 0.00 C ATOM 63 C GLY A 5 6.434 -0.911 -6.426 1.00 0.00 C ATOM 64 O GLY A 5 7.050 0.154 -6.381 1.00 0.00 O ATOM 0 H GLY A 5 4.164 0.796 -6.758 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.866 -1.504 -5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.388 -1.517 -6.751 1.00 0.00 H new ATOM 68 N PRO A 6 7.015 -2.050 -6.839 1.00 0.00 N ATOM 69 CA PRO A 6 8.412 -2.136 -7.239 1.00 0.00 C ATOM 70 C PRO A 6 8.690 -1.309 -8.497 1.00 0.00 C ATOM 71 O PRO A 6 9.741 -0.679 -8.590 1.00 0.00 O ATOM 72 CB PRO A 6 8.692 -3.627 -7.450 1.00 0.00 C ATOM 73 CG PRO A 6 7.318 -4.212 -7.774 1.00 0.00 C ATOM 74 CD PRO A 6 6.370 -3.350 -6.941 1.00 0.00 C ATOM 0 HA PRO A 6 9.073 -1.720 -6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.399 -3.790 -8.264 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.121 -4.084 -6.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.093 -4.146 -8.838 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.253 -5.265 -7.499 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.393 -3.267 -7.418 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.207 -3.786 -5.955 1.00 0.00 H new ATOM 82 N LEU A 7 7.743 -1.285 -9.445 1.00 0.00 N ATOM 83 CA LEU A 7 7.864 -0.542 -10.693 1.00 0.00 C ATOM 84 C LEU A 7 7.102 0.780 -10.576 1.00 0.00 C ATOM 85 O LEU A 7 6.252 1.095 -11.408 1.00 0.00 O ATOM 86 CB LEU A 7 7.357 -1.404 -11.861 1.00 0.00 C ATOM 87 CG LEU A 7 8.073 -2.760 -11.995 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.460 -3.535 -13.167 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.581 -2.602 -12.225 1.00 0.00 C ATOM 0 H LEU A 7 6.861 -1.791 -9.359 1.00 0.00 H new ATOM 0 HA LEU A 7 8.909 -0.305 -10.892 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.289 -1.580 -11.733 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.479 -0.847 -12.790 1.00 0.00 H new ATOM 0 HG LEU A 7 7.939 -3.301 -11.059 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.962 -4.497 -13.269 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.398 -3.697 -12.980 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.583 -2.962 -14.086 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.041 -3.586 -12.313 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.752 -2.038 -13.142 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.023 -2.069 -11.384 1.00 0.00 H new ATOM 101 N GLY A 8 7.427 1.564 -9.541 1.00 0.00 N ATOM 102 CA GLY A 8 6.870 2.890 -9.329 1.00 0.00 C ATOM 103 C GLY A 8 5.401 2.798 -8.929 1.00 0.00 C ATOM 104 O GLY A 8 5.050 2.012 -8.053 1.00 0.00 O ATOM 0 H GLY A 8 8.094 1.284 -8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.433 3.406 -8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.968 3.481 -10.239 1.00 0.00 H new ATOM 108 N TRP A 9 4.543 3.595 -9.573 1.00 0.00 N ATOM 109 CA TRP A 9 3.112 3.595 -9.312 1.00 0.00 C ATOM 110 C TRP A 9 2.466 2.434 -10.071 1.00 0.00 C ATOM 111 O TRP A 9 2.163 2.556 -11.257 1.00 0.00 O ATOM 112 CB TRP A 9 2.527 4.957 -9.699 1.00 0.00 C ATOM 113 CG TRP A 9 1.099 5.185 -9.304 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.072 5.401 -10.155 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.526 5.261 -7.964 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.089 5.627 -9.445 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.863 5.561 -8.085 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.036 5.116 -6.655 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.699 5.712 -6.968 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.203 5.248 -5.529 1.00 0.00 C ATOM 121 CH2 TRP A 9 -1.162 5.545 -5.682 1.00 0.00 C ATOM 0 H TRP A 9 4.829 4.259 -10.292 1.00 0.00 H new ATOM 0 HA TRP A 9 2.907 3.446 -8.252 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.139 5.737 -9.246 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.609 5.074 -10.780 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.149 5.397 -11.232 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.996 5.818 -9.870 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.085 4.900 -6.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.744 5.954 -7.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.616 5.120 -4.539 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.796 5.644 -4.813 1.00 0.00 H new ATOM 132 N VAL A 10 2.273 1.306 -9.379 1.00 0.00 N ATOM 133 CA VAL A 10 1.755 0.066 -9.939 1.00 0.00 C ATOM 134 C VAL A 10 0.268 -0.035 -9.603 1.00 0.00 C ATOM 135 O VAL A 10 -0.141 0.327 -8.502 1.00 0.00 O ATOM 136 CB VAL A 10 2.543 -1.126 -9.363 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.973 -2.468 -9.842 1.00 0.00 C ATOM 138 CG2 VAL A 10 4.017 -1.047 -9.779 1.00 0.00 C ATOM 0 H VAL A 10 2.481 1.235 -8.383 1.00 0.00 H new ATOM 0 HA VAL A 10 1.872 0.053 -11.023 1.00 0.00 H new ATOM 0 HB VAL A 10 2.454 -1.070 -8.278 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.555 -3.284 -9.414 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.935 -2.557 -9.523 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.023 -2.517 -10.930 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.558 -1.897 -9.363 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.090 -1.067 -10.866 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.452 -0.121 -9.403 1.00 0.00 H new ATOM 148 N CYS A 11 -0.530 -0.529 -10.558 1.00 0.00 N ATOM 149 CA CYS A 11 -1.968 -0.709 -10.418 1.00 0.00 C ATOM 150 C CYS A 11 -2.349 -2.167 -10.666 1.00 0.00 C ATOM 151 O CYS A 11 -1.693 -2.862 -11.441 1.00 0.00 O ATOM 152 CB CYS A 11 -2.705 0.223 -11.383 1.00 0.00 C ATOM 153 SG CYS A 11 -2.424 2.003 -11.160 1.00 0.00 S ATOM 0 H CYS A 11 -0.178 -0.820 -11.470 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.262 -0.455 -9.400 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.419 -0.043 -12.400 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.774 0.032 -11.293 1.00 0.00 H new ATOM 158 N LYS A 12 -3.415 -2.616 -9.992 1.00 0.00 N ATOM 159 CA LYS A 12 -3.988 -3.949 -10.108 1.00 0.00 C ATOM 160 C LYS A 12 -5.510 -3.837 -10.006 1.00 0.00 C ATOM 161 O LYS A 12 -6.032 -2.966 -9.312 1.00 0.00 O ATOM 162 CB LYS A 12 -3.449 -4.863 -8.999 1.00 0.00 C ATOM 163 CG LYS A 12 -1.955 -5.168 -9.161 1.00 0.00 C ATOM 164 CD LYS A 12 -1.497 -6.144 -8.070 1.00 0.00 C ATOM 165 CE LYS A 12 -0.021 -6.526 -8.225 1.00 0.00 C ATOM 166 NZ LYS A 12 0.873 -5.373 -8.020 1.00 0.00 N ATOM 0 H LYS A 12 -3.918 -2.031 -9.325 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.711 -4.384 -11.068 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.617 -4.391 -8.031 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.009 -5.798 -8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.768 -5.596 -10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.378 -4.245 -9.100 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.654 -5.692 -7.090 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.110 -7.044 -8.108 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.228 -7.309 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.144 -6.940 -9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.863 -5.691 -8.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.712 -4.671 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.676 -4.941 -7.095 1.00 0.00 H new HETATM 180 N NH2 A 13 -6.231 -4.724 -10.697 1.00 0.00 N TER 183 NH2 A 13