USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 1 LYS N :NH3+ -173:sc= -0.0076 (180deg=-0.0598) USER MOD Single : A 1 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0369) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.598 4.788 2.489 1.00 1.00 N ATOM 2 CA LYS A 1 7.585 3.731 1.459 1.00 1.00 C ATOM 3 C LYS A 1 6.438 2.761 1.719 1.00 1.00 C ATOM 4 O LYS A 1 6.388 2.127 2.772 1.00 1.00 O ATOM 5 CB LYS A 1 8.897 2.941 1.476 1.00 1.00 C ATOM 6 CG LYS A 1 10.162 3.778 1.345 1.00 1.00 C ATOM 7 CD LYS A 1 11.398 2.884 1.328 1.00 1.00 C ATOM 8 CE LYS A 1 12.696 3.678 1.309 1.00 1.00 C ATOM 9 NZ LYS A 1 12.817 4.525 0.099 1.00 1.00 N ATOM 0 H1 LYS A 1 8.305 5.508 2.239 1.00 1.00 H new ATOM 0 H2 LYS A 1 6.658 5.230 2.545 1.00 1.00 H new ATOM 0 H3 LYS A 1 7.840 4.371 3.411 1.00 1.00 H new ATOM 0 HA LYS A 1 7.460 4.212 0.489 1.00 1.00 H new ATOM 0 HB2 LYS A 1 8.950 2.376 2.407 1.00 1.00 H new ATOM 0 HB3 LYS A 1 8.876 2.215 0.663 1.00 1.00 H new ATOM 0 HG2 LYS A 1 10.121 4.368 0.430 1.00 1.00 H new ATOM 0 HG3 LYS A 1 10.227 4.481 2.175 1.00 1.00 H new ATOM 0 HD2 LYS A 1 11.385 2.237 2.205 1.00 1.00 H new ATOM 0 HD3 LYS A 1 11.361 2.236 0.453 1.00 1.00 H new ATOM 0 HE2 LYS A 1 12.748 4.307 2.197 1.00 1.00 H new ATOM 0 HE3 LYS A 1 13.541 2.991 1.355 1.00 1.00 H new ATOM 0 HZ1 LYS A 1 13.745 4.995 0.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 1 12.726 3.932 -0.750 1.00 1.00 H new ATOM 0 HZ3 LYS A 1 12.065 5.243 0.102 1.00 1.00 H new ATOM 25 N ARG A 2 5.520 2.644 0.768 1.00 1.00 N ATOM 26 CA ARG A 2 4.409 1.711 0.913 1.00 1.00 C ATOM 27 C ARG A 2 4.888 0.283 0.674 1.00 1.00 C ATOM 28 O ARG A 2 5.700 0.037 -0.226 1.00 1.00 O ATOM 29 CB ARG A 2 3.266 2.051 -0.051 1.00 1.00 C ATOM 30 CG ARG A 2 3.598 1.817 -1.517 1.00 1.00 C ATOM 31 CD ARG A 2 2.376 2.010 -2.398 1.00 1.00 C ATOM 32 NE ARG A 2 1.283 1.108 -2.025 1.00 1.00 N ATOM 33 CZ ARG A 2 0.112 1.043 -2.665 1.00 1.00 C ATOM 34 NH1 ARG A 2 -0.076 1.733 -3.781 1.00 1.00 N ATOM 35 NH2 ARG A 2 -0.856 0.256 -2.206 1.00 1.00 N ATOM 0 H ARG A 2 5.521 3.176 -0.102 1.00 1.00 H new ATOM 0 HA ARG A 2 4.029 1.797 1.931 1.00 1.00 H new ATOM 0 HB2 ARG A 2 2.393 1.453 0.212 1.00 1.00 H new ATOM 0 HB3 ARG A 2 2.989 3.096 0.085 1.00 1.00 H new ATOM 0 HG2 ARG A 2 4.385 2.504 -1.828 1.00 1.00 H new ATOM 0 HG3 ARG A 2 3.987 0.807 -1.647 1.00 1.00 H new ATOM 0 HD2 ARG A 2 2.035 3.043 -2.324 1.00 1.00 H new ATOM 0 HD3 ARG A 2 2.649 1.838 -3.439 1.00 1.00 H new ATOM 0 HE ARG A 2 1.425 0.490 -1.226 1.00 1.00 H new ATOM 0 HH11 ARG A 2 0.674 2.315 -4.153 1.00 1.00 H new ATOM 0 HH12 ARG A 2 -0.971 1.682 -4.268 1.00 1.00 H new ATOM 0 HH21 ARG A 2 -0.705 -0.299 -1.364 1.00 1.00 H new ATOM 0 HH22 ARG A 2 -1.749 0.208 -2.696 1.00 1.00 H new ATOM 49 N PRO A 3 4.455 -0.661 1.524 1.00 1.00 N ATOM 50 CA PRO A 3 4.836 -2.068 1.400 1.00 1.00 C ATOM 51 C PRO A 3 4.185 -2.725 0.181 1.00 1.00 C ATOM 52 O PRO A 3 3.078 -2.348 -0.221 1.00 1.00 O ATOM 53 CB PRO A 3 4.322 -2.711 2.700 1.00 1.00 C ATOM 54 CG PRO A 3 3.967 -1.573 3.598 1.00 1.00 C ATOM 55 CD PRO A 3 3.599 -0.429 2.695 1.00 1.00 C ATOM 0 HA PRO A 3 5.910 -2.189 1.260 1.00 1.00 H new ATOM 0 HB2 PRO A 3 3.456 -3.344 2.508 1.00 1.00 H new ATOM 0 HB3 PRO A 3 5.085 -3.344 3.153 1.00 1.00 H new ATOM 0 HG2 PRO A 3 3.135 -1.837 4.251 1.00 1.00 H new ATOM 0 HG3 PRO A 3 4.806 -1.308 4.241 1.00 1.00 H new ATOM 0 HD2 PRO A 3 2.541 -0.443 2.433 1.00 1.00 H new ATOM 0 HD3 PRO A 3 3.800 0.536 3.160 1.00 1.00 H new ATOM 63 N PRO A 4 4.871 -3.697 -0.437 1.00 1.00 N ATOM 64 CA PRO A 4 4.364 -4.398 -1.625 1.00 1.00 C ATOM 65 C PRO A 4 3.028 -5.085 -1.365 1.00 1.00 C ATOM 66 O PRO A 4 2.933 -5.989 -0.535 1.00 1.00 O ATOM 67 CB PRO A 4 5.460 -5.428 -1.938 1.00 1.00 C ATOM 68 CG PRO A 4 6.257 -5.545 -0.681 1.00 1.00 C ATOM 69 CD PRO A 4 6.189 -4.200 -0.025 1.00 1.00 C ATOM 0 HA PRO A 4 4.170 -3.713 -2.450 1.00 1.00 H new ATOM 0 HB2 PRO A 4 5.029 -6.388 -2.222 1.00 1.00 H new ATOM 0 HB3 PRO A 4 6.083 -5.100 -2.770 1.00 1.00 H new ATOM 0 HG2 PRO A 4 5.849 -6.318 -0.030 1.00 1.00 H new ATOM 0 HG3 PRO A 4 7.289 -5.822 -0.897 1.00 1.00 H new ATOM 0 HD2 PRO A 4 6.271 -4.275 1.059 1.00 1.00 H new ATOM 0 HD3 PRO A 4 6.994 -3.546 -0.361 1.00 1.00 H new ATOM 77 N GLY A 5 1.987 -4.615 -2.041 1.00 1.00 N ATOM 78 CA GLY A 5 0.671 -5.205 -1.880 1.00 1.00 C ATOM 79 C GLY A 5 -0.121 -4.583 -0.742 1.00 1.00 C ATOM 80 O GLY A 5 -1.315 -4.832 -0.596 1.00 1.00 O ATOM 0 H GLY A 5 2.030 -3.836 -2.698 1.00 1.00 H new ATOM 0 HA2 GLY A 5 0.112 -5.093 -2.809 1.00 1.00 H new ATOM 0 HA3 GLY A 5 0.778 -6.275 -1.700 1.00 1.00 H new ATOM 84 N PHE A 6 0.538 -3.749 0.043 1.00 1.00 N ATOM 85 CA PHE A 6 -0.106 -3.098 1.166 1.00 1.00 C ATOM 86 C PHE A 6 -0.380 -1.639 0.858 1.00 1.00 C ATOM 87 O PHE A 6 0.358 -0.995 0.104 1.00 1.00 O ATOM 88 CB PHE A 6 0.744 -3.220 2.427 1.00 1.00 C ATOM 89 CG PHE A 6 0.748 -4.602 2.997 1.00 1.00 C ATOM 90 CD1 PHE A 6 1.907 -5.359 3.028 1.00 1.00 C ATOM 91 CD2 PHE A 6 -0.420 -5.141 3.506 1.00 1.00 C ATOM 92 CE1 PHE A 6 1.898 -6.632 3.563 1.00 1.00 C ATOM 93 CE2 PHE A 6 -0.435 -6.412 4.041 1.00 1.00 C ATOM 94 CZ PHE A 6 0.725 -7.159 4.071 1.00 1.00 C ATOM 0 H PHE A 6 1.521 -3.507 -0.079 1.00 1.00 H new ATOM 0 HA PHE A 6 -1.057 -3.600 1.342 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.768 -2.924 2.198 1.00 1.00 H new ATOM 0 HB3 PHE A 6 0.371 -2.524 3.179 1.00 1.00 H new ATOM 0 HD1 PHE A 6 2.825 -4.951 2.631 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -1.330 -4.560 3.484 1.00 1.00 H new ATOM 0 HE1 PHE A 6 2.807 -7.216 3.585 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -1.353 -6.822 4.436 1.00 1.00 H new ATOM 0 HZ PHE A 6 0.717 -8.154 4.491 1.00 1.00 H new ATOM 104 N SER A 7 -1.465 -1.138 1.412 1.00 1.00 N ATOM 105 CA SER A 7 -1.876 0.235 1.212 1.00 1.00 C ATOM 106 C SER A 7 -1.990 0.941 2.561 1.00 1.00 C ATOM 107 O SER A 7 -2.246 0.293 3.580 1.00 1.00 O ATOM 108 CB SER A 7 -3.227 0.259 0.488 1.00 1.00 C ATOM 109 OG SER A 7 -3.213 -0.608 -0.634 1.00 1.00 O ATOM 0 H SER A 7 -2.088 -1.674 2.016 1.00 1.00 H new ATOM 0 HA SER A 7 -1.134 0.755 0.605 1.00 1.00 H new ATOM 0 HB2 SER A 7 -4.018 -0.041 1.175 1.00 1.00 H new ATOM 0 HB3 SER A 7 -3.454 1.275 0.165 1.00 1.00 H new ATOM 0 HG SER A 7 -4.085 -0.579 -1.081 1.00 1.00 H new ATOM 115 N PRO A 8 -1.727 2.255 2.607 1.00 1.00 N ATOM 116 CA PRO A 8 -1.865 3.038 3.817 1.00 1.00 C ATOM 117 C PRO A 8 -3.329 3.410 4.035 1.00 1.00 C ATOM 118 O PRO A 8 -3.987 3.981 3.162 1.00 1.00 O ATOM 119 CB PRO A 8 -1.010 4.291 3.542 1.00 1.00 C ATOM 120 CG PRO A 8 -0.415 4.088 2.183 1.00 1.00 C ATOM 121 CD PRO A 8 -1.293 3.086 1.499 1.00 1.00 C ATOM 0 HA PRO A 8 -1.546 2.507 4.714 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -1.619 5.194 3.571 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -0.232 4.407 4.296 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -0.383 5.025 1.626 1.00 1.00 H new ATOM 0 HG3 PRO A 8 0.610 3.725 2.255 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -2.133 3.560 0.991 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -0.749 2.513 0.748 1.00 1.00 H new ATOM 129 N PHE A 9 -3.847 2.994 5.158 1.00 1.00 N ATOM 130 CA PHE A 9 -5.223 3.265 5.516 1.00 1.00 C ATOM 131 C PHE A 9 -5.303 4.501 6.398 1.00 1.00 C ATOM 132 O PHE A 9 -4.946 4.407 7.588 1.00 1.00 O ATOM 133 CB PHE A 9 -5.830 2.057 6.226 1.00 1.00 C ATOM 134 CG PHE A 9 -5.954 0.862 5.331 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.648 0.966 4.145 1.00 1.00 C ATOM 136 CD2 PHE A 9 -5.383 -0.355 5.668 1.00 1.00 C ATOM 137 CE1 PHE A 9 -6.770 -0.113 3.300 1.00 1.00 C ATOM 138 CE2 PHE A 9 -5.505 -1.445 4.827 1.00 1.00 C ATOM 139 CZ PHE A 9 -6.200 -1.323 3.638 1.00 1.00 C ATOM 140 OXT PHE A 9 -5.707 5.565 5.896 1.00 1.00 O ATOM 0 H PHE A 9 -3.331 2.457 5.855 1.00 1.00 H new ATOM 0 HA PHE A 9 -5.794 3.454 4.607 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.213 1.799 7.087 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.815 2.323 6.609 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -7.103 1.908 3.875 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -4.838 -0.452 6.595 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.312 -0.013 2.371 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -5.058 -2.390 5.098 1.00 1.00 H new ATOM 0 HZ PHE A 9 -6.296 -2.171 2.977 1.00 1.00 H new TER 150 PHE A 9