USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 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 (180deg=-0.0361) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.585 X(o=-0.58,f=-0.59!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.534 -0.741 -0.185 1.00 23.32 N ATOM 2 CA LYS A 1 2.275 -0.828 -1.617 1.00 71.30 C ATOM 3 C LYS A 1 2.905 -2.085 -2.209 1.00 34.45 C ATOM 4 O LYS A 1 3.526 -2.040 -3.270 1.00 44.32 O ATOM 5 CB LYS A 1 2.818 0.411 -2.331 1.00 4.51 C ATOM 6 CG LYS A 1 1.937 1.639 -2.174 1.00 63.32 C ATOM 7 CD LYS A 1 2.726 2.829 -1.655 1.00 43.13 C ATOM 8 CE LYS A 1 1.859 4.075 -1.562 1.00 34.24 C ATOM 9 NZ LYS A 1 1.099 4.127 -0.282 1.00 22.34 N ATOM 0 H1 LYS A 1 2.200 0.177 0.173 1.00 23.32 H new ATOM 0 H2 LYS A 1 2.032 -1.508 0.306 1.00 23.32 H new ATOM 0 H3 LYS A 1 3.556 -0.829 -0.011 1.00 23.32 H new ATOM 0 HA LYS A 1 1.196 -0.880 -1.762 1.00 71.30 H new ATOM 0 HB2 LYS A 1 3.812 0.636 -1.945 1.00 4.51 H new ATOM 0 HB3 LYS A 1 2.931 0.188 -3.392 1.00 4.51 H new ATOM 0 HG2 LYS A 1 1.487 1.890 -3.135 1.00 63.32 H new ATOM 0 HG3 LYS A 1 1.120 1.416 -1.488 1.00 63.32 H new ATOM 0 HD2 LYS A 1 3.135 2.595 -0.672 1.00 43.13 H new ATOM 0 HD3 LYS A 1 3.572 3.022 -2.315 1.00 43.13 H new ATOM 0 HE2 LYS A 1 2.487 4.962 -1.648 1.00 34.24 H new ATOM 0 HE3 LYS A 1 1.162 4.096 -2.400 1.00 34.24 H new ATOM 0 HZ1 LYS A 1 0.520 4.991 -0.257 1.00 22.34 H new ATOM 0 HZ2 LYS A 1 0.481 3.294 -0.211 1.00 22.34 H new ATOM 0 HZ3 LYS A 1 1.765 4.133 0.517 1.00 22.34 H new ATOM 23 N PHE A 2 2.738 -3.207 -1.516 1.00 24.23 N ATOM 24 CA PHE A 2 3.290 -4.477 -1.973 1.00 62.11 C ATOM 25 C PHE A 2 2.238 -5.290 -2.722 1.00 15.54 C ATOM 26 O PHE A 2 2.564 -6.112 -3.577 1.00 2.44 O ATOM 27 CB PHE A 2 3.824 -5.283 -0.787 1.00 13.55 C ATOM 28 CG PHE A 2 4.993 -4.636 -0.101 1.00 23.42 C ATOM 29 CD1 PHE A 2 6.285 -4.851 -0.555 1.00 54.32 C ATOM 30 CD2 PHE A 2 4.802 -3.814 0.998 1.00 74.21 C ATOM 31 CE1 PHE A 2 7.363 -4.258 0.075 1.00 54.15 C ATOM 32 CE2 PHE A 2 5.876 -3.218 1.632 1.00 72.35 C ATOM 33 CZ PHE A 2 7.158 -3.440 1.168 1.00 11.34 C ATOM 0 H PHE A 2 2.225 -3.262 -0.636 1.00 24.23 H new ATOM 0 HA PHE A 2 4.112 -4.261 -2.656 1.00 62.11 H new ATOM 0 HB2 PHE A 2 3.021 -5.425 -0.063 1.00 13.55 H new ATOM 0 HB3 PHE A 2 4.119 -6.273 -1.134 1.00 13.55 H new ATOM 0 HD1 PHE A 2 6.451 -5.489 -1.410 1.00 54.32 H new ATOM 0 HD2 PHE A 2 3.801 -3.637 1.364 1.00 74.21 H new ATOM 0 HE1 PHE A 2 8.365 -4.434 -0.288 1.00 54.15 H new ATOM 0 HE2 PHE A 2 5.713 -2.580 2.488 1.00 72.35 H new ATOM 0 HZ PHE A 2 7.999 -2.974 1.660 1.00 11.34 H new ATOM 43 N GLY A 3 0.971 -5.053 -2.392 1.00 42.23 N ATOM 44 CA GLY A 3 -0.111 -5.770 -3.041 1.00 64.12 C ATOM 45 C GLY A 3 -0.915 -4.886 -3.974 1.00 30.23 C ATOM 46 O GLY A 3 -2.094 -5.141 -4.220 1.00 12.23 O ATOM 0 H GLY A 3 0.675 -4.378 -1.687 1.00 42.23 H new ATOM 0 HA2 GLY A 3 0.299 -6.609 -3.604 1.00 64.12 H new ATOM 0 HA3 GLY A 3 -0.772 -6.188 -2.282 1.00 64.12 H new ATOM 50 N LYS A 4 -0.278 -3.843 -4.494 1.00 3.34 N ATOM 51 CA LYS A 4 -0.941 -2.917 -5.404 1.00 45.31 C ATOM 52 C LYS A 4 -1.076 -3.525 -6.796 1.00 63.52 C ATOM 53 O LYS A 4 -1.979 -3.172 -7.553 1.00 61.30 O ATOM 54 CB LYS A 4 -0.161 -1.602 -5.484 1.00 60.22 C ATOM 55 CG LYS A 4 -0.555 -0.732 -6.665 1.00 73.22 C ATOM 56 CD LYS A 4 0.416 -0.890 -7.823 1.00 1.21 C ATOM 57 CE LYS A 4 -0.312 -0.946 -9.157 1.00 44.24 C ATOM 58 NZ LYS A 4 -0.892 0.375 -9.529 1.00 22.54 N ATOM 0 H LYS A 4 0.698 -3.617 -4.301 1.00 3.34 H new ATOM 0 HA LYS A 4 -1.940 -2.717 -5.015 1.00 45.31 H new ATOM 0 HB2 LYS A 4 -0.316 -1.041 -4.562 1.00 60.22 H new ATOM 0 HB3 LYS A 4 0.904 -1.824 -5.547 1.00 60.22 H new ATOM 0 HG2 LYS A 4 -1.560 -0.996 -6.993 1.00 73.22 H new ATOM 0 HG3 LYS A 4 -0.585 0.312 -6.354 1.00 73.22 H new ATOM 0 HD2 LYS A 4 1.119 -0.057 -7.826 1.00 1.21 H new ATOM 0 HD3 LYS A 4 1.000 -1.800 -7.688 1.00 1.21 H new ATOM 0 HE2 LYS A 4 0.379 -1.271 -9.935 1.00 44.24 H new ATOM 0 HE3 LYS A 4 -1.107 -1.690 -9.106 1.00 44.24 H new ATOM 0 HZ1 LYS A 4 -1.380 0.295 -10.444 1.00 22.54 H new ATOM 0 HZ2 LYS A 4 -1.571 0.674 -8.800 1.00 22.54 H new ATOM 0 HZ3 LYS A 4 -0.131 1.080 -9.603 1.00 22.54 H new ATOM 72 N ASN A 5 -0.172 -4.443 -7.126 1.00 54.11 N ATOM 73 CA ASN A 5 -0.192 -5.101 -8.427 1.00 60.52 C ATOM 74 C ASN A 5 -0.448 -6.598 -8.276 1.00 14.23 C ATOM 75 O ASN A 5 -0.024 -7.399 -9.109 1.00 35.44 O ATOM 76 CB ASN A 5 1.132 -4.871 -9.159 1.00 20.13 C ATOM 77 CG ASN A 5 2.313 -5.468 -8.418 1.00 61.44 C ATOM 78 OD1 ASN A 5 2.388 -6.682 -8.223 1.00 44.43 O ATOM 79 ND2 ASN A 5 3.242 -4.616 -8.002 1.00 25.31 N ATOM 0 H ASN A 5 0.582 -4.747 -6.511 1.00 54.11 H new ATOM 0 HA ASN A 5 -1.003 -4.668 -9.012 1.00 60.52 H new ATOM 0 HB2 ASN A 5 1.074 -5.308 -10.156 1.00 20.13 H new ATOM 0 HB3 ASN A 5 1.291 -3.801 -9.289 1.00 20.13 H new ATOM 0 HD21 ASN A 5 4.060 -4.959 -7.498 1.00 25.31 H new ATOM 0 HD22 ASN A 5 3.138 -3.618 -8.186 1.00 25.31 H new ATOM 86 N LYS A 6 -1.146 -6.968 -7.207 1.00 41.40 N ATOM 87 CA LYS A 6 -1.462 -8.367 -6.946 1.00 2.14 C ATOM 88 C LYS A 6 -2.337 -8.943 -8.054 1.00 21.41 C ATOM 89 O LYS A 6 -2.329 -10.149 -8.300 1.00 62.41 O ATOM 90 CB LYS A 6 -2.170 -8.508 -5.596 1.00 53.44 C ATOM 91 CG LYS A 6 -3.597 -7.986 -5.601 1.00 42.03 C ATOM 92 CD LYS A 6 -4.014 -7.490 -4.227 1.00 22.01 C ATOM 93 CE LYS A 6 -4.800 -8.548 -3.468 1.00 15.43 C ATOM 94 NZ LYS A 6 -6.269 -8.322 -3.564 1.00 13.22 N ATOM 0 H LYS A 6 -1.504 -6.318 -6.507 1.00 41.40 H new ATOM 0 HA LYS A 6 -0.527 -8.926 -6.919 1.00 2.14 H new ATOM 0 HB2 LYS A 6 -2.177 -9.559 -5.307 1.00 53.44 H new ATOM 0 HB3 LYS A 6 -1.599 -7.973 -4.838 1.00 53.44 H new ATOM 0 HG2 LYS A 6 -3.686 -7.175 -6.324 1.00 42.03 H new ATOM 0 HG3 LYS A 6 -4.274 -8.777 -5.924 1.00 42.03 H new ATOM 0 HD2 LYS A 6 -3.129 -7.213 -3.655 1.00 22.01 H new ATOM 0 HD3 LYS A 6 -4.620 -6.590 -4.332 1.00 22.01 H new ATOM 0 HE2 LYS A 6 -4.558 -9.534 -3.864 1.00 15.43 H new ATOM 0 HE3 LYS A 6 -4.499 -8.542 -2.420 1.00 15.43 H new ATOM 0 HZ1 LYS A 6 -6.770 -9.064 -3.034 1.00 13.22 H new ATOM 0 HZ2 LYS A 6 -6.504 -7.391 -3.163 1.00 13.22 H new ATOM 0 HZ3 LYS A 6 -6.561 -8.353 -4.562 1.00 13.22 H new ATOM 108 N SER A 7 -3.090 -8.074 -8.720 1.00 44.22 N ATOM 109 CA SER A 7 -3.972 -8.497 -9.801 1.00 70.41 C ATOM 110 C SER A 7 -3.455 -8.005 -11.149 1.00 63.03 C ATOM 111 O SER A 7 -3.723 -8.609 -12.188 1.00 35.12 O ATOM 112 CB SER A 7 -5.390 -7.975 -9.565 1.00 13.35 C ATOM 113 OG SER A 7 -6.246 -8.317 -10.641 1.00 31.22 O ATOM 0 H SER A 7 -3.107 -7.072 -8.530 1.00 44.22 H new ATOM 0 HA SER A 7 -3.991 -9.587 -9.815 1.00 70.41 H new ATOM 0 HB2 SER A 7 -5.784 -8.390 -8.637 1.00 13.35 H new ATOM 0 HB3 SER A 7 -5.367 -6.892 -9.445 1.00 13.35 H new ATOM 0 HG SER A 7 -7.147 -7.973 -10.465 1.00 31.22 H new ATOM 119 N ARG A 8 -2.711 -6.904 -11.124 1.00 40.12 N ATOM 120 CA ARG A 8 -2.156 -6.329 -12.344 1.00 14.44 C ATOM 121 C ARG A 8 -0.994 -7.170 -12.862 1.00 73.43 C ATOM 122 O ARG A 8 -1.187 -8.085 -13.664 1.00 22.15 O ATOM 123 CB ARG A 8 -1.688 -4.895 -12.089 1.00 43.31 C ATOM 124 CG ARG A 8 -2.166 -3.903 -13.136 1.00 54.43 C ATOM 125 CD ARG A 8 -3.658 -3.635 -13.010 1.00 20.04 C ATOM 126 NE ARG A 8 -3.940 -2.230 -12.729 1.00 11.13 N ATOM 127 CZ ARG A 8 -3.780 -1.256 -13.618 1.00 30.20 C ATOM 128 NH1 ARG A 8 -3.343 -1.534 -14.838 1.00 43.34 N ATOM 129 NH2 ARG A 8 -4.058 -0.002 -13.287 1.00 52.42 N ATOM 0 H ARG A 8 -2.479 -6.392 -10.273 1.00 40.12 H new ATOM 0 HA ARG A 8 -2.940 -6.319 -13.101 1.00 14.44 H new ATOM 0 HB2 ARG A 8 -2.042 -4.575 -11.109 1.00 43.31 H new ATOM 0 HB3 ARG A 8 -0.599 -4.878 -12.055 1.00 43.31 H new ATOM 0 HG2 ARG A 8 -1.617 -2.967 -13.030 1.00 54.43 H new ATOM 0 HG3 ARG A 8 -1.947 -4.289 -14.131 1.00 54.43 H new ATOM 0 HD2 ARG A 8 -4.158 -3.927 -13.933 1.00 20.04 H new ATOM 0 HD3 ARG A 8 -4.071 -4.254 -12.214 1.00 20.04 H new ATOM 0 HE ARG A 8 -4.278 -1.983 -11.799 1.00 11.13 H new ATOM 0 HH11 ARG A 8 -3.129 -2.497 -15.096 1.00 43.34 H new ATOM 0 HH12 ARG A 8 -3.221 -0.785 -15.519 1.00 43.34 H new ATOM 0 HH21 ARG A 8 -4.395 0.215 -12.349 1.00 52.42 H new ATOM 0 HH22 ARG A 8 -3.935 0.745 -13.970 1.00 52.42 H new TER 143 ARG A 8