USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -158:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -178:sc= 0 (180deg=-0.00371) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.00072) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.614 -3.716 3.253 1.00 99.99 N ATOM 2 CA ASP A 1 -4.088 -3.854 3.326 1.00 99.99 C ATOM 3 C ASP A 1 -4.708 -3.173 2.106 1.00 99.99 C ATOM 4 O ASP A 1 -4.932 -3.844 1.093 1.00 99.99 O ATOM 5 CB ASP A 1 -4.594 -3.386 4.741 1.00 99.99 C ATOM 6 CG ASP A 1 -6.076 -3.717 4.983 1.00 99.99 C ATOM 7 OD1 ASP A 1 -6.421 -4.926 5.070 1.00 99.99 O ATOM 8 OD2 ASP A 1 -6.886 -2.756 5.082 1.00 99.99 O ATOM 0 H1 ASP A 1 -2.179 -4.205 4.061 1.00 99.99 H new ATOM 0 H2 ASP A 1 -2.269 -4.137 2.367 1.00 99.99 H new ATOM 0 H3 ASP A 1 -2.358 -2.708 3.280 1.00 99.99 H new ATOM 0 HA ASP A 1 -4.419 -4.890 3.262 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -3.989 -3.861 5.513 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -4.446 -2.310 4.837 1.00 99.99 H new ATOM 15 N LYS A 2 -4.985 -1.826 2.173 1.00 99.99 N ATOM 16 CA LYS A 2 -5.587 -0.985 1.136 1.00 99.99 C ATOM 17 C LYS A 2 -4.683 0.244 1.004 1.00 99.99 C ATOM 18 O LYS A 2 -3.875 0.293 0.074 1.00 99.99 O ATOM 19 CB LYS A 2 -7.118 -0.691 1.400 1.00 99.99 C ATOM 20 CG LYS A 2 -7.967 -0.085 0.239 1.00 99.99 C ATOM 21 CD LYS A 2 -7.867 1.445 0.047 1.00 99.99 C ATOM 22 CE LYS A 2 -8.767 2.015 -1.068 1.00 99.99 C ATOM 23 NZ LYS A 2 -8.610 3.487 -1.158 1.00 99.99 N ATOM 0 H LYS A 2 -4.772 -1.289 3.014 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.627 -1.491 0.172 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.589 -1.626 1.703 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.184 -0.012 2.250 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.668 -0.567 -0.692 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -9.013 -0.341 0.409 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -8.124 1.933 0.987 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -6.831 1.703 -0.174 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -8.509 1.556 -2.023 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.809 1.766 -0.866 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -9.222 3.856 -1.913 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -8.878 3.921 -0.252 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -7.619 3.718 -1.372 1.00 99.99 H new ATOM 37 N ASN A 3 -4.807 1.243 1.921 1.00 99.99 N ATOM 38 CA ASN A 3 -3.989 2.429 2.007 1.00 99.99 C ATOM 39 C ASN A 3 -2.663 2.025 2.632 1.00 99.99 C ATOM 40 O ASN A 3 -1.661 2.558 2.151 1.00 99.99 O ATOM 41 CB ASN A 3 -4.656 3.632 2.753 1.00 99.99 C ATOM 42 CG ASN A 3 -5.920 4.138 2.025 1.00 99.99 C ATOM 43 OD1 ASN A 3 -7.044 3.919 2.491 1.00 99.99 O ATOM 44 ND2 ASN A 3 -5.718 4.843 0.873 1.00 99.99 N ATOM 0 H ASN A 3 -5.525 1.216 2.645 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.842 2.817 0.999 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.919 3.329 3.766 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.938 4.447 2.840 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -6.515 5.215 0.357 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -4.770 4.997 0.529 1.00 99.99 H new ATOM 51 N PRO A 4 -2.538 1.084 3.646 1.00 99.99 N ATOM 52 CA PRO A 4 -1.241 0.457 4.041 1.00 99.99 C ATOM 53 C PRO A 4 -0.482 -0.418 3.009 1.00 99.99 C ATOM 54 O PRO A 4 0.729 -0.573 3.178 1.00 99.99 O ATOM 55 CB PRO A 4 -1.601 -0.384 5.293 1.00 99.99 C ATOM 56 CG PRO A 4 -2.766 0.368 5.936 1.00 99.99 C ATOM 57 CD PRO A 4 -3.538 0.896 4.724 1.00 99.99 C ATOM 0 HA PRO A 4 -0.523 1.264 4.185 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.886 -1.400 5.020 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.755 -0.463 5.975 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.380 -0.288 6.552 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.420 1.177 6.579 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.312 0.192 4.419 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.037 1.836 4.960 1.00 99.99 H new ATOM 65 N PHE A 5 -1.171 -0.900 1.929 1.00 99.99 N ATOM 66 CA PHE A 5 -0.618 -1.529 0.742 1.00 99.99 C ATOM 67 C PHE A 5 0.074 -0.433 -0.072 1.00 99.99 C ATOM 68 O PHE A 5 1.201 -0.659 -0.519 1.00 99.99 O ATOM 69 CB PHE A 5 -1.726 -2.362 -0.031 1.00 99.99 C ATOM 70 CG PHE A 5 -1.545 -2.528 -1.529 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.438 -3.220 -2.063 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.424 -1.867 -2.412 1.00 99.99 C ATOM 73 CE1 PHE A 5 -0.192 -3.198 -3.439 1.00 99.99 C ATOM 74 CE2 PHE A 5 -2.182 -1.865 -3.789 1.00 99.99 C ATOM 75 CZ PHE A 5 -1.060 -2.513 -4.300 1.00 99.99 C ATOM 0 H PHE A 5 -2.189 -0.844 1.887 1.00 99.99 H new ATOM 0 HA PHE A 5 0.135 -2.279 0.984 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.776 -3.355 0.416 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.691 -1.885 0.143 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.222 -3.769 -1.407 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.292 -1.358 -2.021 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.670 -3.711 -3.840 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -2.865 -1.361 -4.457 1.00 99.99 H new ATOM 0 HZ PHE A 5 -0.859 -2.488 -5.361 1.00 99.99 H new ATOM 85 N LYS A 6 -0.604 0.732 -0.300 1.00 99.99 N ATOM 86 CA LYS A 6 -0.148 1.879 -1.076 1.00 99.99 C ATOM 87 C LYS A 6 1.081 2.516 -0.436 1.00 99.99 C ATOM 88 O LYS A 6 1.957 2.975 -1.169 1.00 99.99 O ATOM 89 CB LYS A 6 -1.281 2.939 -1.334 1.00 99.99 C ATOM 90 CG LYS A 6 -2.441 2.430 -2.232 1.00 99.99 C ATOM 91 CD LYS A 6 -3.642 3.390 -2.349 1.00 99.99 C ATOM 92 CE LYS A 6 -4.791 2.843 -3.227 1.00 99.99 C ATOM 93 NZ LYS A 6 -5.899 3.821 -3.349 1.00 99.99 N ATOM 0 H LYS A 6 -1.536 0.883 0.085 1.00 99.99 H new ATOM 0 HA LYS A 6 0.135 1.499 -2.058 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.692 3.255 -0.375 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.839 3.821 -1.798 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -2.050 2.238 -3.231 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.794 1.477 -1.839 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -4.027 3.599 -1.351 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.299 4.338 -2.764 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -4.408 2.601 -4.218 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -5.169 1.916 -2.796 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -6.775 3.323 -3.605 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -6.032 4.310 -2.441 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -5.668 4.517 -4.087 1.00 99.99 H new ATOM 107 N GLU A 7 1.161 2.555 0.931 1.00 99.99 N ATOM 108 CA GLU A 7 2.255 3.055 1.743 1.00 99.99 C ATOM 109 C GLU A 7 3.498 2.189 1.530 1.00 99.99 C ATOM 110 O GLU A 7 4.592 2.737 1.387 1.00 99.99 O ATOM 111 CB GLU A 7 1.845 3.166 3.255 1.00 99.99 C ATOM 112 CG GLU A 7 2.801 3.922 4.224 1.00 99.99 C ATOM 113 CD GLU A 7 2.972 5.394 3.838 1.00 99.99 C ATOM 114 OE1 GLU A 7 2.020 6.191 4.074 1.00 99.99 O ATOM 115 OE2 GLU A 7 4.062 5.749 3.319 1.00 99.99 O ATOM 0 H GLU A 7 0.396 2.207 1.509 1.00 99.99 H new ATOM 0 HA GLU A 7 2.499 4.068 1.424 1.00 99.99 H new ATOM 0 HB2 GLU A 7 0.871 3.654 3.301 1.00 99.99 H new ATOM 0 HB3 GLU A 7 1.713 2.154 3.639 1.00 99.99 H new ATOM 0 HG2 GLU A 7 2.411 3.858 5.240 1.00 99.99 H new ATOM 0 HG3 GLU A 7 3.775 3.433 4.225 1.00 99.99 H new ATOM 122 N LEU A 8 3.324 0.830 1.511 1.00 99.99 N ATOM 123 CA LEU A 8 4.336 -0.194 1.339 1.00 99.99 C ATOM 124 C LEU A 8 4.931 -0.090 -0.062 1.00 99.99 C ATOM 125 O LEU A 8 6.156 -0.134 -0.201 1.00 99.99 O ATOM 126 CB LEU A 8 3.753 -1.622 1.669 1.00 99.99 C ATOM 127 CG LEU A 8 4.683 -2.879 1.539 1.00 99.99 C ATOM 128 CD1 LEU A 8 6.021 -2.772 2.318 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.935 -4.187 1.893 1.00 99.99 C ATOM 0 H LEU A 8 2.396 0.422 1.626 1.00 99.99 H new ATOM 0 HA LEU A 8 5.149 -0.037 2.048 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.380 -1.595 2.693 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.892 -1.783 1.020 1.00 99.99 H new ATOM 0 HG LEU A 8 4.960 -2.911 0.485 1.00 99.99 H new ATOM 0 HD11 LEU A 8 6.601 -3.684 2.172 1.00 99.99 H new ATOM 0 HD12 LEU A 8 6.589 -1.918 1.950 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.814 -2.639 3.380 1.00 99.99 H new ATOM 0 HD21 LEU A 8 4.614 -5.034 1.790 1.00 99.99 H new ATOM 0 HD22 LEU A 8 3.574 -4.133 2.920 1.00 99.99 H new ATOM 0 HD23 LEU A 8 3.089 -4.316 1.218 1.00 99.99 H new ATOM 141 N LYS A 9 4.066 0.038 -1.110 1.00 99.99 N ATOM 142 CA LYS A 9 4.388 0.008 -2.522 1.00 99.99 C ATOM 143 C LYS A 9 5.181 1.255 -2.882 1.00 99.99 C ATOM 144 O LYS A 9 6.232 1.135 -3.523 1.00 99.99 O ATOM 145 CB LYS A 9 3.089 -0.186 -3.386 1.00 99.99 C ATOM 146 CG LYS A 9 3.287 -0.485 -4.893 1.00 99.99 C ATOM 147 CD LYS A 9 1.972 -0.785 -5.648 1.00 99.99 C ATOM 148 CE LYS A 9 2.143 -1.049 -7.154 1.00 99.99 C ATOM 149 NZ LYS A 9 0.832 -1.341 -7.789 1.00 99.99 N ATOM 0 H LYS A 9 3.067 0.172 -0.954 1.00 99.99 H new ATOM 0 HA LYS A 9 5.020 -0.851 -2.748 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.511 -1.002 -2.951 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.484 0.716 -3.296 1.00 99.99 H new ATOM 0 HG2 LYS A 9 3.777 0.368 -5.362 1.00 99.99 H new ATOM 0 HG3 LYS A 9 3.959 -1.337 -5.000 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.497 -1.654 -5.192 1.00 99.99 H new ATOM 0 HD3 LYS A 9 1.292 0.057 -5.515 1.00 99.99 H new ATOM 0 HE2 LYS A 9 2.598 -0.181 -7.631 1.00 99.99 H new ATOM 0 HE3 LYS A 9 2.821 -1.889 -7.306 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 0.970 -1.516 -8.805 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 0.412 -2.183 -7.346 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 0.196 -0.528 -7.661 1.00 99.99 H new ATOM 163 N GLY A 10 4.669 2.451 -2.474 1.00 99.99 N ATOM 164 CA GLY A 10 5.167 3.765 -2.805 1.00 99.99 C ATOM 165 C GLY A 10 6.489 4.010 -2.146 1.00 99.99 C ATOM 166 O GLY A 10 7.429 4.433 -2.825 1.00 99.99 O ATOM 0 H GLY A 10 3.848 2.496 -1.870 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.271 3.859 -3.886 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.450 4.522 -2.487 1.00 99.99 H new ATOM 170 N GLY A 11 6.551 3.778 -0.801 1.00 99.99 N ATOM 171 CA GLY A 11 7.637 4.150 0.078 1.00 99.99 C ATOM 172 C GLY A 11 8.804 3.257 -0.185 1.00 99.99 C ATOM 173 O GLY A 11 9.891 3.735 -0.520 1.00 99.99 O ATOM 0 H GLY A 11 5.797 3.303 -0.305 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.915 5.191 -0.087 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.325 4.065 1.119 1.00 99.99 H new ATOM 177 N CYS A 12 8.583 1.916 -0.024 1.00 99.99 N ATOM 178 CA CYS A 12 9.580 0.855 -0.133 1.00 99.99 C ATOM 179 C CYS A 12 9.577 0.289 -1.567 1.00 99.99 C ATOM 180 O CYS A 12 10.598 0.507 -2.271 1.00 99.99 O ATOM 181 CB CYS A 12 9.394 -0.298 0.897 1.00 99.99 C ATOM 182 SG CYS A 12 9.498 0.247 2.634 1.00 99.99 S ATOM 183 OXT CYS A 12 8.574 -0.353 -1.987 1.00 99.99 O ATOM 0 H CYS A 12 7.656 1.551 0.195 1.00 99.99 H new ATOM 0 HA CYS A 12 10.543 1.311 0.099 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.425 -0.769 0.731 1.00 99.99 H new ATOM 0 HB3 CYS A 12 10.153 -1.059 0.718 1.00 99.99 H new ATOM 0 HG CYS A 12 9.330 -0.775 3.420 1.00 99.99 H new TER 188 CYS A 12