USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 Single : A 1 SER N :NH3+ 143:sc= 0.00764 (180deg=0) USER MOD Single : A 1 SER OG : rot 76:sc= 0.736 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.613 -0.251 -8.412 1.00 0.00 N ATOM 2 CA SER A 1 -6.721 0.022 -7.271 1.00 0.00 C ATOM 3 C SER A 1 -5.280 0.239 -7.729 1.00 0.00 C ATOM 4 O SER A 1 -4.801 -0.479 -8.606 1.00 0.00 O ATOM 5 CB SER A 1 -6.800 -1.108 -6.238 1.00 0.00 C ATOM 6 OG SER A 1 -6.482 -2.351 -6.830 1.00 0.00 O ATOM 0 H1 SER A 1 -8.326 -0.956 -8.135 1.00 0.00 H new ATOM 0 H2 SER A 1 -8.089 0.628 -8.699 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.055 -0.618 -9.209 1.00 0.00 H new ATOM 0 HA SER A 1 -7.060 0.944 -6.798 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.113 -0.905 -5.417 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.803 -1.149 -5.812 1.00 0.00 H new ATOM 0 HG SER A 1 -5.513 -2.410 -6.966 1.00 0.00 H new ATOM 14 N CYS A 2 -4.595 1.221 -7.128 1.00 0.00 N ATOM 15 CA CYS A 2 -3.185 1.483 -7.371 1.00 0.00 C ATOM 16 C CYS A 2 -2.481 1.852 -6.068 1.00 0.00 C ATOM 17 O CYS A 2 -3.111 2.307 -5.114 1.00 0.00 O ATOM 18 CB CYS A 2 -2.995 2.598 -8.408 1.00 0.00 C ATOM 19 SG CYS A 2 -3.921 2.500 -9.966 1.00 0.00 S ATOM 0 H CYS A 2 -5.017 1.859 -6.453 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.741 0.571 -7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.251 3.543 -7.929 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.934 2.643 -8.655 1.00 0.00 H new ATOM 24 N HIS A 3 -1.165 1.628 -6.045 1.00 0.00 N ATOM 25 CA HIS A 3 -0.303 1.762 -4.882 1.00 0.00 C ATOM 26 C HIS A 3 1.136 1.899 -5.374 1.00 0.00 C ATOM 27 O HIS A 3 1.435 1.514 -6.502 1.00 0.00 O ATOM 28 CB HIS A 3 -0.452 0.517 -3.997 1.00 0.00 C ATOM 29 CG HIS A 3 -0.231 -0.771 -4.755 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.279 -1.413 -5.415 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.928 -1.465 -4.984 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.710 -2.457 -6.022 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.610 -2.535 -5.793 1.00 0.00 N ATOM 0 H HIS A 3 -0.654 1.335 -6.878 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.575 2.639 -4.294 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.260 0.575 -3.174 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.449 0.507 -3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.908 -1.220 -4.602 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.254 -3.163 -6.632 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.251 -3.245 -6.147 1.00 0.00 H new ATOM 41 N PHE A 4 2.040 2.416 -4.536 1.00 0.00 N ATOM 42 CA PHE A 4 3.455 2.433 -4.878 1.00 0.00 C ATOM 43 C PHE A 4 4.040 1.038 -4.659 1.00 0.00 C ATOM 44 O PHE A 4 3.727 0.388 -3.662 1.00 0.00 O ATOM 45 CB PHE A 4 4.205 3.490 -4.064 1.00 0.00 C ATOM 46 CG PHE A 4 5.621 3.701 -4.563 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.855 4.562 -5.652 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.671 2.906 -4.066 1.00 0.00 C ATOM 49 CE1 PHE A 4 7.134 4.640 -6.229 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.946 2.971 -4.655 1.00 0.00 C ATOM 51 CZ PHE A 4 8.177 3.837 -5.737 1.00 0.00 C ATOM 0 H PHE A 4 1.816 2.822 -3.628 1.00 0.00 H new ATOM 0 HA PHE A 4 3.569 2.703 -5.928 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.662 4.434 -4.109 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.232 3.188 -3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.049 5.164 -6.045 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.497 2.245 -3.230 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.315 5.317 -7.051 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.748 2.355 -4.276 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.156 3.886 -6.190 1.00 0.00 H new ATOM 61 N GLY A 5 4.882 0.580 -5.591 1.00 0.00 N ATOM 62 CA GLY A 5 5.490 -0.739 -5.547 1.00 0.00 C ATOM 63 C GLY A 5 6.779 -0.772 -6.371 1.00 0.00 C ATOM 64 O GLY A 5 7.324 0.282 -6.700 1.00 0.00 O ATOM 0 H GLY A 5 5.159 1.128 -6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.707 -1.010 -4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.789 -1.480 -5.931 1.00 0.00 H new ATOM 68 N PRO A 6 7.279 -1.977 -6.696 1.00 0.00 N ATOM 69 CA PRO A 6 8.528 -2.194 -7.415 1.00 0.00 C ATOM 70 C PRO A 6 8.648 -1.382 -8.706 1.00 0.00 C ATOM 71 O PRO A 6 9.686 -0.769 -8.948 1.00 0.00 O ATOM 72 CB PRO A 6 8.589 -3.701 -7.685 1.00 0.00 C ATOM 73 CG PRO A 6 7.818 -4.283 -6.503 1.00 0.00 C ATOM 74 CD PRO A 6 6.710 -3.252 -6.288 1.00 0.00 C ATOM 0 HA PRO A 6 9.370 -1.848 -6.815 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.127 -3.961 -8.638 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.616 -4.066 -7.718 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.415 -5.270 -6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.449 -4.390 -5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.828 -3.495 -6.880 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.396 -3.225 -5.245 1.00 0.00 H new ATOM 82 N LEU A 7 7.586 -1.364 -9.522 1.00 0.00 N ATOM 83 CA LEU A 7 7.577 -0.690 -10.814 1.00 0.00 C ATOM 84 C LEU A 7 6.896 0.670 -10.659 1.00 0.00 C ATOM 85 O LEU A 7 5.872 0.943 -11.284 1.00 0.00 O ATOM 86 CB LEU A 7 6.879 -1.574 -11.862 1.00 0.00 C ATOM 87 CG LEU A 7 7.492 -2.978 -12.005 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.703 -3.764 -13.058 1.00 0.00 C ATOM 89 CD2 LEU A 7 8.970 -2.929 -12.411 1.00 0.00 C ATOM 0 H LEU A 7 6.704 -1.823 -9.296 1.00 0.00 H new ATOM 0 HA LEU A 7 8.595 -0.522 -11.164 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.827 -1.674 -11.595 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.917 -1.072 -12.829 1.00 0.00 H new ATOM 0 HG LEU A 7 7.435 -3.467 -11.032 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.132 -4.760 -13.165 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.662 -3.848 -12.745 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.753 -3.243 -14.014 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.357 -3.944 -12.499 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.067 -2.419 -13.370 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.538 -2.389 -11.653 1.00 0.00 H new ATOM 101 N GLY A 8 7.490 1.526 -9.817 1.00 0.00 N ATOM 102 CA GLY A 8 7.014 2.874 -9.555 1.00 0.00 C ATOM 103 C GLY A 8 5.602 2.844 -8.978 1.00 0.00 C ATOM 104 O GLY A 8 5.372 2.221 -7.943 1.00 0.00 O ATOM 0 H GLY A 8 8.332 1.288 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.687 3.374 -8.858 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.023 3.454 -10.478 1.00 0.00 H new ATOM 108 N TRP A 9 4.655 3.496 -9.661 1.00 0.00 N ATOM 109 CA TRP A 9 3.247 3.458 -9.305 1.00 0.00 C ATOM 110 C TRP A 9 2.606 2.236 -9.965 1.00 0.00 C ATOM 111 O TRP A 9 2.443 2.200 -11.184 1.00 0.00 O ATOM 112 CB TRP A 9 2.567 4.765 -9.721 1.00 0.00 C ATOM 113 CG TRP A 9 1.166 4.927 -9.216 1.00 0.00 C ATOM 114 CD1 TRP A 9 0.050 4.958 -9.976 1.00 0.00 C ATOM 115 CD2 TRP A 9 0.713 5.079 -7.837 1.00 0.00 C ATOM 116 NE1 TRP A 9 -1.059 5.134 -9.175 1.00 0.00 N ATOM 117 CE2 TRP A 9 -0.707 5.207 -7.841 1.00 0.00 C ATOM 118 CE3 TRP A 9 1.357 5.131 -6.581 1.00 0.00 C ATOM 119 CZ2 TRP A 9 -1.449 5.371 -6.661 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.622 5.294 -5.392 1.00 0.00 C ATOM 121 CH2 TRP A 9 -0.778 5.405 -5.429 1.00 0.00 C ATOM 0 H TRP A 9 4.854 4.068 -10.482 1.00 0.00 H new ATOM 0 HA TRP A 9 3.126 3.366 -8.226 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.167 5.601 -9.363 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.556 4.823 -10.809 1.00 0.00 H new ATOM 0 HD1 TRP A 9 0.029 4.860 -11.051 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.016 5.202 -9.523 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.432 5.044 -6.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.524 5.470 -6.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.138 5.334 -4.444 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.337 5.516 -4.511 1.00 0.00 H new ATOM 132 N VAL A 10 2.262 1.235 -9.151 1.00 0.00 N ATOM 133 CA VAL A 10 1.765 -0.060 -9.584 1.00 0.00 C ATOM 134 C VAL A 10 0.241 -0.072 -9.457 1.00 0.00 C ATOM 135 O VAL A 10 -0.291 0.002 -8.351 1.00 0.00 O ATOM 136 CB VAL A 10 2.419 -1.164 -8.731 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.878 -2.550 -9.106 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.942 -1.160 -8.923 1.00 0.00 C ATOM 0 H VAL A 10 2.327 1.314 -8.136 1.00 0.00 H new ATOM 0 HA VAL A 10 2.022 -0.246 -10.627 1.00 0.00 H new ATOM 0 HB VAL A 10 2.176 -0.956 -7.689 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.358 -3.308 -8.487 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.801 -2.577 -8.942 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.090 -2.751 -10.156 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.388 -1.946 -8.313 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.177 -1.338 -9.972 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.344 -0.193 -8.620 1.00 0.00 H new ATOM 148 N CYS A 11 -0.451 -0.196 -10.596 1.00 0.00 N ATOM 149 CA CYS A 11 -1.901 -0.301 -10.668 1.00 0.00 C ATOM 150 C CYS A 11 -2.290 -1.766 -10.835 1.00 0.00 C ATOM 151 O CYS A 11 -2.439 -2.253 -11.955 1.00 0.00 O ATOM 152 CB CYS A 11 -2.440 0.575 -11.803 1.00 0.00 C ATOM 153 SG CYS A 11 -2.503 2.348 -11.432 1.00 0.00 S ATOM 0 H CYS A 11 -0.001 -0.226 -11.511 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.350 0.064 -9.744 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.818 0.425 -12.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.444 0.236 -12.059 1.00 0.00 H new ATOM 158 N LYS A 12 -2.453 -2.455 -9.700 1.00 0.00 N ATOM 159 CA LYS A 12 -2.930 -3.827 -9.617 1.00 0.00 C ATOM 160 C LYS A 12 -3.892 -3.934 -8.432 1.00 0.00 C ATOM 161 O LYS A 12 -3.811 -3.153 -7.485 1.00 0.00 O ATOM 162 CB LYS A 12 -1.750 -4.797 -9.457 1.00 0.00 C ATOM 163 CG LYS A 12 -0.819 -4.786 -10.675 1.00 0.00 C ATOM 164 CD LYS A 12 0.318 -5.796 -10.489 1.00 0.00 C ATOM 165 CE LYS A 12 1.261 -5.764 -11.695 1.00 0.00 C ATOM 166 NZ LYS A 12 2.381 -6.704 -11.523 1.00 0.00 N ATOM 0 H LYS A 12 -2.247 -2.052 -8.786 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.452 -4.097 -10.535 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.182 -4.531 -8.566 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.131 -5.807 -9.302 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.385 -5.028 -11.575 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.407 -3.787 -10.816 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.872 -5.566 -9.579 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.093 -6.798 -10.367 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.707 -6.016 -12.599 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.648 -4.754 -11.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.002 -6.660 -12.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.922 -6.447 -10.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.010 -7.670 -11.419 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.814 -4.897 -8.481 1.00 0.00 N TER 183 NH2 A 13