USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 Set 1.1: A 6 GLN : amide:sc= -0.177 X(o=-0.31,f=-0.44) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.129 X(o=-0.31,f=-0.039) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0565 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.092) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.769 13.983 -1.263 1.00 0.00 N ATOM 2 CA GLY A 1 -1.955 13.800 -0.045 1.00 0.00 C ATOM 3 C GLY A 1 -2.314 12.548 0.693 1.00 0.00 C ATOM 4 O GLY A 1 -2.881 11.631 0.129 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.143 14.115 -2.083 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.363 13.143 -1.413 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.376 14.821 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.900 13.770 -0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.090 14.659 0.613 1.00 0.00 H new ATOM 10 N GLU A 2 -1.965 12.548 1.953 1.00 0.00 N ATOM 11 CA GLU A 2 -2.225 11.391 2.871 1.00 0.00 C ATOM 12 C GLU A 2 -3.678 10.888 2.969 1.00 0.00 C ATOM 13 O GLU A 2 -3.895 9.729 3.267 1.00 0.00 O ATOM 14 CB GLU A 2 -1.738 11.781 4.283 1.00 0.00 C ATOM 15 CG GLU A 2 -2.410 13.104 4.738 1.00 0.00 C ATOM 16 CD GLU A 2 -2.595 13.084 6.265 1.00 0.00 C ATOM 17 OE1 GLU A 2 -3.646 12.618 6.676 1.00 0.00 O ATOM 18 OE2 GLU A 2 -1.678 13.536 6.931 1.00 0.00 O ATOM 0 H GLU A 2 -1.492 13.332 2.403 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.681 10.555 2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.973 10.984 4.989 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.654 11.897 4.282 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.796 13.956 4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.375 13.223 4.245 1.00 0.00 H new ATOM 59 N LEU A 5 -3.776 8.200 0.680 1.00 0.00 N ATOM 60 CA LEU A 5 -2.819 7.102 1.020 1.00 0.00 C ATOM 61 C LEU A 5 -3.515 6.057 1.899 1.00 0.00 C ATOM 62 O LEU A 5 -3.346 4.873 1.689 1.00 0.00 O ATOM 63 CB LEU A 5 -1.566 7.749 1.740 1.00 0.00 C ATOM 64 CG LEU A 5 -1.419 7.430 3.277 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.027 5.939 3.509 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.302 8.318 3.883 1.00 0.00 C ATOM 0 HA LEU A 5 -2.480 6.585 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.663 7.412 1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.617 8.831 1.616 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.380 7.628 3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.933 5.750 4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.798 5.291 3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.075 5.732 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.199 8.099 4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.641 8.112 3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.562 9.369 3.753 1.00 0.00 H new ATOM 78 N GLN A 6 -4.278 6.538 2.849 1.00 0.00 N ATOM 79 CA GLN A 6 -5.022 5.639 3.789 1.00 0.00 C ATOM 80 C GLN A 6 -5.963 4.703 3.023 1.00 0.00 C ATOM 81 O GLN A 6 -5.992 3.509 3.257 1.00 0.00 O ATOM 82 CB GLN A 6 -5.827 6.522 4.769 1.00 0.00 C ATOM 83 CG GLN A 6 -6.175 5.724 6.044 1.00 0.00 C ATOM 84 CD GLN A 6 -4.950 5.673 6.965 1.00 0.00 C ATOM 85 OE1 GLN A 6 -4.144 4.766 6.904 1.00 0.00 O ATOM 86 NE2 GLN A 6 -4.775 6.633 7.832 1.00 0.00 N ATOM 0 H GLN A 6 -4.420 7.534 3.017 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.314 5.017 4.336 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.248 7.407 5.032 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.741 6.871 4.289 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.013 6.191 6.561 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.487 4.714 5.780 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.448 7.398 7.889 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.966 6.618 8.453 1.00 0.00 H new ATOM 112 N ASN A 8 -5.806 3.895 -0.087 1.00 0.00 N ATOM 113 CA ASN A 8 -4.972 2.990 -0.944 1.00 0.00 C ATOM 114 C ASN A 8 -4.185 1.970 -0.102 1.00 0.00 C ATOM 115 O ASN A 8 -3.747 0.957 -0.612 1.00 0.00 O ATOM 116 CB ASN A 8 -3.991 3.859 -1.767 1.00 0.00 C ATOM 117 CG ASN A 8 -4.211 3.603 -3.263 1.00 0.00 C ATOM 118 OD1 ASN A 8 -5.060 4.203 -3.890 1.00 0.00 O ATOM 119 ND2 ASN A 8 -3.466 2.719 -3.868 1.00 0.00 N ATOM 0 HA ASN A 8 -5.633 2.426 -1.602 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.146 4.914 -1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.963 3.622 -1.494 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.599 2.535 -4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.751 2.212 -3.346 1.00 0.00 H new ATOM 126 N GLN A 9 -4.032 2.271 1.162 1.00 0.00 N ATOM 127 CA GLN A 9 -3.286 1.366 2.093 1.00 0.00 C ATOM 128 C GLN A 9 -4.052 0.060 2.282 1.00 0.00 C ATOM 129 O GLN A 9 -3.468 -0.992 2.461 1.00 0.00 O ATOM 130 CB GLN A 9 -3.117 2.094 3.439 1.00 0.00 C ATOM 131 CG GLN A 9 -1.979 1.467 4.258 1.00 0.00 C ATOM 132 CD GLN A 9 -1.645 2.418 5.414 1.00 0.00 C ATOM 133 OE1 GLN A 9 -0.625 3.078 5.420 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.483 2.518 6.410 1.00 0.00 N ATOM 0 H GLN A 9 -4.398 3.118 1.597 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.307 1.123 1.679 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.906 3.149 3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.048 2.045 4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.279 0.492 4.642 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.102 1.307 3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.341 1.967 6.412 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.279 3.147 7.187 1.00 0.00 H new ATOM 160 N LEU A 11 -5.849 -1.399 0.058 1.00 0.00 N ATOM 161 CA LEU A 11 -5.702 -2.230 -1.175 1.00 0.00 C ATOM 162 C LEU A 11 -4.510 -3.180 -1.009 1.00 0.00 C ATOM 163 O LEU A 11 -4.533 -4.285 -1.515 1.00 0.00 O ATOM 164 CB LEU A 11 -5.473 -1.300 -2.383 1.00 0.00 C ATOM 165 CG LEU A 11 -6.784 -0.589 -2.850 1.00 0.00 C ATOM 166 CD1 LEU A 11 -7.609 -1.530 -3.758 1.00 0.00 C ATOM 167 CD2 LEU A 11 -7.669 -0.104 -1.679 1.00 0.00 C ATOM 0 HA LEU A 11 -6.605 -2.819 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.729 -0.547 -2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.063 -1.879 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.469 0.296 -3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.520 -1.022 -4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.019 -1.800 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.871 -2.432 -3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.562 0.380 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.960 -0.957 -1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.110 0.607 -1.071 1.00 0.00 H new ATOM 179 N ILE A 12 -3.507 -2.715 -0.302 1.00 0.00 N ATOM 180 CA ILE A 12 -2.289 -3.555 -0.069 1.00 0.00 C ATOM 181 C ILE A 12 -2.691 -4.753 0.805 1.00 0.00 C ATOM 182 O ILE A 12 -2.347 -5.884 0.518 1.00 0.00 O ATOM 183 CB ILE A 12 -1.202 -2.713 0.660 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.968 -1.340 -0.047 1.00 0.00 C ATOM 185 CG2 ILE A 12 0.125 -3.512 0.737 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.659 -1.506 -1.554 1.00 0.00 C ATOM 0 H ILE A 12 -3.480 -1.789 0.124 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.883 -3.902 -1.019 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.558 -2.508 1.670 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.853 -0.715 0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.141 -0.820 0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.880 -2.915 1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.039 -4.438 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.468 -3.745 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.504 -0.525 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.241 -2.108 -1.677 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.497 -2.002 -2.045 1.00 0.00 H new ATOM 198 N ARG A 13 -3.421 -4.438 1.845 1.00 0.00 N ATOM 199 CA ARG A 13 -3.907 -5.474 2.811 1.00 0.00 C ATOM 200 C ARG A 13 -4.817 -6.484 2.099 1.00 0.00 C ATOM 201 O ARG A 13 -4.810 -7.659 2.408 1.00 0.00 O ATOM 202 CB ARG A 13 -4.691 -4.777 3.947 1.00 0.00 C ATOM 203 CG ARG A 13 -3.811 -3.707 4.642 1.00 0.00 C ATOM 204 CD ARG A 13 -2.658 -4.373 5.436 1.00 0.00 C ATOM 205 NE ARG A 13 -2.788 -3.988 6.877 1.00 0.00 N ATOM 206 CZ ARG A 13 -3.578 -4.633 7.701 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.289 -5.652 7.293 1.00 0.00 N ATOM 208 NH2 ARG A 13 -3.625 -4.223 8.938 1.00 0.00 N ATOM 0 H ARG A 13 -3.707 -3.485 2.071 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.051 -6.008 3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.589 -4.310 3.543 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.018 -5.517 4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.399 -3.028 3.896 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.423 -3.108 5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.701 -5.457 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.693 -4.052 5.044 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.245 -3.199 7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.234 -5.956 6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.899 -6.143 7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.059 -3.427 9.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.227 -4.698 9.610 1.00 0.00 H new ATOM 239 N LYS A 15 -4.673 -7.176 -1.139 1.00 0.00 N ATOM 240 CA LYS A 15 -3.838 -7.934 -2.123 1.00 0.00 C ATOM 241 C LYS A 15 -2.815 -8.846 -1.422 1.00 0.00 C ATOM 242 O LYS A 15 -1.934 -9.385 -2.066 1.00 0.00 O ATOM 243 CB LYS A 15 -3.122 -6.905 -3.031 1.00 0.00 C ATOM 244 CG LYS A 15 -2.782 -7.548 -4.406 1.00 0.00 C ATOM 245 CD LYS A 15 -2.982 -6.510 -5.535 1.00 0.00 C ATOM 246 CE LYS A 15 -2.936 -7.212 -6.906 1.00 0.00 C ATOM 247 NZ LYS A 15 -1.601 -7.837 -7.127 1.00 0.00 N ATOM 0 HA LYS A 15 -4.479 -8.586 -2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.759 -6.032 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.209 -6.556 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.752 -7.905 -4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.419 -8.415 -4.580 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.938 -6.002 -5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.206 -5.747 -5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.714 -7.974 -6.958 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.142 -6.491 -7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.545 -8.202 -8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.856 -7.126 -6.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.469 -8.620 -6.455 1.00 0.00 H new ATOM 261 N SER A 16 -2.960 -8.992 -0.128 1.00 0.00 N ATOM 262 CA SER A 16 -2.028 -9.856 0.660 1.00 0.00 C ATOM 263 C SER A 16 -2.399 -11.337 0.435 1.00 0.00 C ATOM 264 O SER A 16 -3.073 -11.947 1.244 1.00 0.00 O ATOM 265 CB SER A 16 -2.156 -9.459 2.148 1.00 0.00 C ATOM 266 OG SER A 16 -1.112 -10.179 2.791 1.00 0.00 O ATOM 0 H SER A 16 -3.693 -8.544 0.422 1.00 0.00 H new ATOM 0 HA SER A 16 -0.994 -9.719 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.041 -8.384 2.285 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.133 -9.729 2.550 1.00 0.00 H new ATOM 0 HG SER A 16 -1.121 -9.981 3.751 1.00 0.00 H new