USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 Single : A 1 ILE N :NH3+ -161:sc= -0.0489 (180deg=-0.619) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0284 (180deg=-0.365) USER MOD Single : A 8 SER OG : rot -17:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.076 6.416 -3.474 1.00 0.00 N ATOM 2 CA ILE A 1 3.165 5.690 -2.760 1.00 0.00 C ATOM 3 C ILE A 1 2.540 4.742 -1.735 1.00 0.00 C ATOM 4 O ILE A 1 2.114 3.648 -2.056 1.00 0.00 O ATOM 5 CB ILE A 1 4.072 6.713 -2.062 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.666 7.641 -3.131 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.220 6.013 -1.311 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.715 8.558 -2.495 1.00 0.00 C ATOM 0 H1 ILE A 1 2.445 6.806 -4.365 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.297 5.758 -3.681 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.725 7.191 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 1 3.762 5.109 -3.463 1.00 0.00 H new ATOM 0 HB ILE A 1 3.482 7.276 -1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.120 7.051 -3.927 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.876 8.238 -3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.847 6.761 -0.826 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.806 5.342 -0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.820 5.439 -2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.134 9.215 -3.257 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.248 9.159 -1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.511 7.954 -2.060 1.00 0.00 H new ATOM 22 N ARG A 2 2.469 5.163 -0.501 1.00 0.00 N ATOM 23 CA ARG A 2 1.861 4.298 0.541 1.00 0.00 C ATOM 24 C ARG A 2 0.366 4.183 0.259 1.00 0.00 C ATOM 25 O ARG A 2 -0.296 3.274 0.718 1.00 0.00 O ATOM 26 CB ARG A 2 2.080 4.913 1.925 1.00 0.00 C ATOM 27 CG ARG A 2 1.793 3.863 3.005 1.00 0.00 C ATOM 28 CD ARG A 2 1.559 4.552 4.351 1.00 0.00 C ATOM 29 NE ARG A 2 1.382 3.520 5.410 1.00 0.00 N ATOM 30 CZ ARG A 2 1.443 3.859 6.669 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.651 5.104 6.998 1.00 0.00 N ATOM 32 NH2 ARG A 2 1.296 2.953 7.597 1.00 0.00 N ATOM 0 H ARG A 2 2.806 6.068 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 2 2.324 3.312 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.105 5.273 2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.427 5.775 2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.917 3.276 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.630 3.169 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.404 5.197 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.676 5.189 4.297 1.00 0.00 H new ATOM 0 HE ARG A 2 1.213 2.548 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.766 5.811 6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.699 5.370 7.981 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.133 1.980 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.344 3.218 8.581 1.00 0.00 H new ATOM 46 N GLU A 3 -0.169 5.091 -0.515 1.00 0.00 N ATOM 47 CA GLU A 3 -1.617 5.022 -0.846 1.00 0.00 C ATOM 48 C GLU A 3 -1.797 3.986 -1.955 1.00 0.00 C ATOM 49 O GLU A 3 -2.838 3.371 -2.083 1.00 0.00 O ATOM 50 CB GLU A 3 -2.125 6.391 -1.305 1.00 0.00 C ATOM 51 CG GLU A 3 -3.653 6.370 -1.410 1.00 0.00 C ATOM 52 CD GLU A 3 -4.161 7.774 -1.742 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.661 8.354 -2.692 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.041 8.246 -1.041 1.00 0.00 O ATOM 0 H GLU A 3 0.336 5.874 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.192 4.734 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.811 7.161 -0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.689 6.646 -2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.965 5.667 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.088 6.027 -0.471 1.00 0.00 H new ATOM 61 N ASN A 4 -0.775 3.753 -2.734 1.00 0.00 N ATOM 62 CA ASN A 4 -0.884 2.718 -3.794 1.00 0.00 C ATOM 63 C ASN A 4 -0.921 1.359 -3.094 1.00 0.00 C ATOM 64 O ASN A 4 -1.796 0.545 -3.328 1.00 0.00 O ATOM 65 CB ASN A 4 0.335 2.798 -4.730 1.00 0.00 C ATOM 66 CG ASN A 4 0.079 3.839 -5.825 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.501 4.875 -5.569 1.00 0.00 O ATOM 68 ND2 ASN A 4 0.489 3.604 -7.040 1.00 0.00 N ATOM 0 H ASN A 4 0.124 4.233 -2.681 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.781 2.867 -4.395 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.225 3.066 -4.161 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.525 1.823 -5.179 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.323 4.290 -7.776 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.976 2.734 -7.255 1.00 0.00 H new ATOM 75 N LEU A 5 0.009 1.123 -2.211 1.00 0.00 N ATOM 76 CA LEU A 5 0.016 -0.164 -1.467 1.00 0.00 C ATOM 77 C LEU A 5 -1.299 -0.265 -0.694 1.00 0.00 C ATOM 78 O LEU A 5 -1.887 -1.321 -0.568 1.00 0.00 O ATOM 79 CB LEU A 5 1.185 -0.186 -0.474 1.00 0.00 C ATOM 80 CG LEU A 5 2.508 0.105 -1.195 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.594 0.400 -0.160 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.929 -1.111 -2.029 1.00 0.00 C ATOM 0 H LEU A 5 0.764 1.767 -1.973 1.00 0.00 H new ATOM 0 HA LEU A 5 0.125 -0.998 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.020 0.555 0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.237 -1.159 0.015 1.00 0.00 H new ATOM 0 HG LEU A 5 2.374 0.965 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.535 0.607 -0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.304 1.267 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.718 -0.463 0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.869 -0.896 -2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.059 -1.973 -1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.158 -1.330 -2.768 1.00 0.00 H new ATOM 94 N LYS A 6 -1.762 0.840 -0.179 1.00 0.00 N ATOM 95 CA LYS A 6 -3.038 0.841 0.585 1.00 0.00 C ATOM 96 C LYS A 6 -4.161 0.308 -0.306 1.00 0.00 C ATOM 97 O LYS A 6 -5.060 -0.373 0.145 1.00 0.00 O ATOM 98 CB LYS A 6 -3.372 2.275 1.004 1.00 0.00 C ATOM 99 CG LYS A 6 -4.463 2.257 2.078 1.00 0.00 C ATOM 100 CD LYS A 6 -5.088 3.648 2.198 1.00 0.00 C ATOM 101 CE LYS A 6 -6.071 3.667 3.369 1.00 0.00 C ATOM 102 NZ LYS A 6 -7.158 2.678 3.121 1.00 0.00 N ATOM 0 H LYS A 6 -1.306 1.749 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.937 0.210 1.468 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.479 2.770 1.387 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.708 2.848 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.228 1.524 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.040 1.954 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.310 4.396 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.603 3.908 1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.552 3.428 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.493 4.665 3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.949 2.861 3.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.489 2.765 2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.795 1.716 3.280 1.00 0.00 H new ATOM 116 N ASP A 7 -4.109 0.622 -1.573 1.00 0.00 N ATOM 117 CA ASP A 7 -5.164 0.146 -2.509 1.00 0.00 C ATOM 118 C ASP A 7 -5.066 -1.372 -2.642 1.00 0.00 C ATOM 119 O ASP A 7 -6.061 -2.069 -2.610 1.00 0.00 O ATOM 120 CB ASP A 7 -4.965 0.799 -3.879 1.00 0.00 C ATOM 121 CG ASP A 7 -4.973 2.322 -3.723 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.635 2.801 -2.816 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.319 2.982 -4.512 1.00 0.00 O ATOM 0 H ASP A 7 -3.377 1.190 -2.000 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.147 0.416 -2.124 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.021 0.472 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.757 0.488 -4.561 1.00 0.00 H new ATOM 128 N SER A 8 -3.881 -1.897 -2.775 1.00 0.00 N ATOM 129 CA SER A 8 -3.744 -3.374 -2.889 1.00 0.00 C ATOM 130 C SER A 8 -4.317 -4.028 -1.631 1.00 0.00 C ATOM 131 O SER A 8 -4.857 -5.115 -1.677 1.00 0.00 O ATOM 132 CB SER A 8 -2.268 -3.747 -3.034 1.00 0.00 C ATOM 133 OG SER A 8 -1.533 -3.201 -1.949 1.00 0.00 O ATOM 0 H SER A 8 -3.007 -1.372 -2.810 1.00 0.00 H new ATOM 0 HA SER A 8 -4.288 -3.724 -3.766 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.156 -4.831 -3.054 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.877 -3.369 -3.979 1.00 0.00 H new ATOM 0 HG SER A 8 -2.064 -2.503 -1.513 1.00 0.00 H new ATOM 139 N GLY A 9 -4.212 -3.372 -0.506 1.00 0.00 N ATOM 140 CA GLY A 9 -4.760 -3.964 0.748 1.00 0.00 C ATOM 141 C GLY A 9 -3.807 -5.037 1.274 1.00 0.00 C ATOM 142 O GLY A 9 -4.014 -5.600 2.330 1.00 0.00 O ATOM 0 H GLY A 9 -3.773 -2.457 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.896 -3.186 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.741 -4.398 0.557 1.00 0.00 H new ATOM 146 N LEU A 10 -2.752 -5.312 0.556 1.00 0.00 N ATOM 147 CA LEU A 10 -1.773 -6.334 1.025 1.00 0.00 C ATOM 148 C LEU A 10 -0.740 -5.641 1.915 1.00 0.00 C ATOM 149 O LEU A 10 0.305 -6.182 2.214 1.00 0.00 O ATOM 150 CB LEU A 10 -1.070 -6.961 -0.179 1.00 0.00 C ATOM 151 CG LEU A 10 -2.113 -7.493 -1.169 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.399 -8.029 -2.413 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.924 -8.622 -0.513 1.00 0.00 C ATOM 0 H LEU A 10 -2.526 -4.873 -0.336 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.287 -7.116 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.435 -6.221 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.420 -7.772 0.149 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.789 -6.687 -1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.136 -8.409 -3.120 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.828 -7.226 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.723 -8.835 -2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.664 -8.997 -1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.254 -9.432 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.430 -8.239 0.373 1.00 0.00 H new ATOM 165 N PHE A 11 -1.032 -4.435 2.327 1.00 0.00 N ATOM 166 CA PHE A 11 -0.083 -3.669 3.188 1.00 0.00 C ATOM 167 C PHE A 11 -0.867 -2.933 4.278 1.00 0.00 C ATOM 168 O PHE A 11 -0.681 -1.734 4.405 1.00 0.00 O ATOM 169 CB PHE A 11 0.656 -2.648 2.320 1.00 0.00 C ATOM 170 CG PHE A 11 1.631 -3.357 1.412 1.00 0.00 C ATOM 171 CD1 PHE A 11 2.938 -3.605 1.847 1.00 0.00 C ATOM 172 CD2 PHE A 11 1.231 -3.763 0.132 1.00 0.00 C ATOM 173 CE1 PHE A 11 3.845 -4.258 1.005 1.00 0.00 C ATOM 174 CE2 PHE A 11 2.138 -4.417 -0.711 1.00 0.00 C ATOM 175 CZ PHE A 11 3.445 -4.664 -0.275 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.638 -3.581 4.965 1.00 0.00 O ATOM 0 H PHE A 11 -1.897 -3.943 2.101 1.00 0.00 H new ATOM 0 HA PHE A 11 0.630 -4.350 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.058 -2.077 1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.186 -1.936 2.952 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.247 -3.292 2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.223 -3.571 -0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.853 -4.449 1.342 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.829 -4.731 -1.697 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.145 -5.168 -0.925 1.00 0.00 H new TER 186 PHE A 11