USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 12 ASN :FLIP amide:sc= 0.157! C(o=-2.1!,f=0.16!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.878 -1.407 3.053 1.00 0.00 N ATOM 77 CA PHE A 7 -5.136 -2.600 2.551 1.00 0.00 C ATOM 78 C PHE A 7 -4.175 -2.189 1.432 1.00 0.00 C ATOM 79 O PHE A 7 -2.972 -2.283 1.570 1.00 0.00 O ATOM 80 CB PHE A 7 -6.215 -3.541 2.014 1.00 0.00 C ATOM 81 CG PHE A 7 -5.968 -4.937 2.532 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.166 -5.226 3.888 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.542 -5.943 1.658 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.937 -6.521 4.368 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.313 -7.238 2.138 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.510 -7.527 3.494 1.00 0.00 C ATOM 0 HA PHE A 7 -4.536 -3.072 3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.201 -3.196 2.324 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.205 -3.539 0.924 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.495 -4.450 4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.390 -5.720 0.612 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.090 -6.744 5.414 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.984 -8.014 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.332 -8.526 3.865 1.00 0.00 H new ATOM 96 N PHE A 8 -4.696 -1.734 0.326 1.00 0.00 N ATOM 97 CA PHE A 8 -3.810 -1.316 -0.797 1.00 0.00 C ATOM 98 C PHE A 8 -2.859 -0.211 -0.331 1.00 0.00 C ATOM 99 O PHE A 8 -1.669 -0.257 -0.574 1.00 0.00 O ATOM 100 CB PHE A 8 -4.757 -0.791 -1.876 1.00 0.00 C ATOM 101 CG PHE A 8 -4.185 -1.096 -3.240 1.00 0.00 C ATOM 102 CD1 PHE A 8 -4.159 -2.415 -3.709 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.682 -0.061 -4.036 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.629 -2.698 -4.973 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.153 -0.343 -5.301 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.126 -1.663 -5.768 1.00 0.00 C ATOM 0 H PHE A 8 -5.696 -1.634 0.151 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.192 -2.135 -1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.738 -1.253 -1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.897 0.284 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.548 -3.214 -3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.702 0.956 -3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.608 -3.715 -5.335 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.766 0.456 -5.916 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.716 -1.882 -6.743 1.00 0.00 H new ATOM 116 N ARG A 9 -3.375 0.783 0.340 1.00 0.00 N ATOM 117 CA ARG A 9 -2.499 1.889 0.824 1.00 0.00 C ATOM 118 C ARG A 9 -1.382 1.327 1.707 1.00 0.00 C ATOM 119 O ARG A 9 -0.227 1.668 1.555 1.00 0.00 O ATOM 120 CB ARG A 9 -3.422 2.797 1.638 1.00 0.00 C ATOM 121 CG ARG A 9 -3.145 4.259 1.280 1.00 0.00 C ATOM 122 CD ARG A 9 -3.831 4.599 -0.045 1.00 0.00 C ATOM 123 NE ARG A 9 -4.365 5.976 0.141 1.00 0.00 N ATOM 124 CZ ARG A 9 -5.626 6.156 0.422 1.00 0.00 C ATOM 125 NH1 ARG A 9 -6.052 5.993 1.645 1.00 0.00 N ATOM 126 NH2 ARG A 9 -6.463 6.496 -0.519 1.00 0.00 N ATOM 0 H ARG A 9 -4.363 0.877 0.574 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.018 2.426 0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.464 2.552 1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.261 2.636 2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.512 4.914 2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.071 4.428 1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.127 4.557 -0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.630 3.892 -0.269 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.744 6.780 0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.399 5.725 2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.038 6.134 1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.132 6.621 -1.475 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.449 6.637 -0.298 1.00 0.00 H new ATOM 140 N LEU A 10 -1.720 0.465 2.628 1.00 0.00 N ATOM 141 CA LEU A 10 -0.676 -0.120 3.518 1.00 0.00 C ATOM 142 C LEU A 10 0.324 -0.933 2.691 1.00 0.00 C ATOM 143 O LEU A 10 1.522 -0.827 2.868 1.00 0.00 O ATOM 144 CB LEU A 10 -1.439 -1.029 4.482 1.00 0.00 C ATOM 145 CG LEU A 10 -0.733 -1.043 5.838 1.00 0.00 C ATOM 146 CD1 LEU A 10 0.756 -1.328 5.636 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.904 0.319 6.514 1.00 0.00 C ATOM 0 H LEU A 10 -2.671 0.141 2.802 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.106 0.645 4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.464 -0.676 4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.494 -2.040 4.078 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.169 -1.820 6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.259 -1.338 6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.879 -2.298 5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.193 -0.552 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.401 0.311 7.481 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.468 1.095 5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.965 0.523 6.658 1.00 0.00 H new ATOM 159 N PHE A 11 -0.159 -1.744 1.789 1.00 0.00 N ATOM 160 CA PHE A 11 0.765 -2.561 0.951 1.00 0.00 C ATOM 161 C PHE A 11 1.719 -1.648 0.176 1.00 0.00 C ATOM 162 O PHE A 11 2.919 -1.835 0.187 1.00 0.00 O ATOM 163 CB PHE A 11 -0.144 -3.327 -0.010 1.00 0.00 C ATOM 164 CG PHE A 11 -0.217 -4.775 0.414 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.645 -5.106 1.705 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.145 -5.786 -0.485 1.00 0.00 C ATOM 167 CE1 PHE A 11 -0.713 -6.448 2.096 1.00 0.00 C ATOM 168 CE2 PHE A 11 0.077 -7.128 -0.093 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.352 -7.459 1.197 1.00 0.00 C ATOM 0 H PHE A 11 -1.152 -1.876 1.596 1.00 0.00 H new ATOM 0 HA PHE A 11 1.382 -3.232 1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.141 -2.887 -0.013 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.240 -3.254 -1.027 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.923 -4.326 2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.477 -5.530 -1.481 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.044 -6.704 3.092 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.356 -7.908 -0.786 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.405 -8.494 1.499 1.00 0.00 H new ATOM 179 N ASN A 12 1.194 -0.659 -0.496 1.00 0.00 N ATOM 180 CA ASN A 12 2.071 0.265 -1.269 1.00 0.00 C ATOM 181 C ASN A 12 3.014 1.012 -0.322 1.00 0.00 C ATOM 182 O ASN A 12 4.220 0.972 -0.471 1.00 0.00 O ATOM 183 CB ASN A 12 1.114 1.242 -1.954 1.00 0.00 C ATOM 184 CG ASN A 12 0.294 0.498 -3.009 1.00 0.00 C ATOM 185 OD1 ASN A 12 0.737 0.435 -4.237 1.00 0.00 O flip ATOM 186 ND2 ASN A 12 -0.759 -0.032 -2.717 1.00 0.00 N flip ATOM 0 H ASN A 12 0.196 -0.452 -0.543 1.00 0.00 H new ATOM 0 HA ASN A 12 2.696 -0.264 -1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.452 1.696 -1.217 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.676 2.052 -2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.106 0.016 -1.759 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.296 -0.526 -3.430 1.00 0.00 H new ATOM 193 N ARG A 13 2.475 1.692 0.653 1.00 0.00 N ATOM 194 CA ARG A 13 3.341 2.439 1.608 1.00 0.00 C ATOM 195 C ARG A 13 4.372 1.496 2.234 1.00 0.00 C ATOM 196 O ARG A 13 5.551 1.785 2.269 1.00 0.00 O ATOM 197 CB ARG A 13 2.384 2.972 2.676 1.00 0.00 C ATOM 198 CG ARG A 13 1.908 4.372 2.282 1.00 0.00 C ATOM 199 CD ARG A 13 0.393 4.469 2.470 1.00 0.00 C ATOM 200 NE ARG A 13 0.209 5.334 3.668 1.00 0.00 N ATOM 201 CZ ARG A 13 0.789 5.022 4.795 1.00 0.00 C ATOM 202 NH1 ARG A 13 0.950 3.769 5.121 1.00 0.00 N ATOM 203 NH2 ARG A 13 1.209 5.964 5.595 1.00 0.00 N ATOM 0 H ARG A 13 1.473 1.762 0.829 1.00 0.00 H new ATOM 0 HA ARG A 13 3.897 3.241 1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.530 2.302 2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.884 3.005 3.644 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.409 5.123 2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.170 4.578 1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.087 4.902 1.593 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.050 3.485 2.622 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.371 6.171 3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.623 3.033 4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.403 3.525 6.002 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.084 6.944 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.662 5.721 6.476 1.00 0.00 H new ATOM 217 N SER A 14 3.935 0.369 2.727 1.00 0.00 N ATOM 218 CA SER A 14 4.891 -0.592 3.348 1.00 0.00 C ATOM 219 C SER A 14 5.960 -1.003 2.333 1.00 0.00 C ATOM 220 O SER A 14 7.141 -0.998 2.621 1.00 0.00 O ATOM 221 CB SER A 14 4.040 -1.796 3.748 1.00 0.00 C ATOM 222 OG SER A 14 4.877 -2.936 3.892 1.00 0.00 O ATOM 0 H SER A 14 2.959 0.072 2.727 1.00 0.00 H new ATOM 0 HA SER A 14 5.413 -0.161 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.519 -1.593 4.684 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.277 -1.984 2.992 1.00 0.00 H new ATOM 0 HG SER A 14 4.334 -3.710 4.150 1.00 0.00 H new ATOM 228 N PHE A 15 5.556 -1.357 1.143 1.00 0.00 N ATOM 229 CA PHE A 15 6.549 -1.766 0.110 1.00 0.00 C ATOM 230 C PHE A 15 7.555 -0.637 -0.131 1.00 0.00 C ATOM 231 O PHE A 15 8.752 -0.844 -0.107 1.00 0.00 O ATOM 232 CB PHE A 15 5.724 -2.027 -1.151 1.00 0.00 C ATOM 233 CG PHE A 15 5.843 -3.482 -1.539 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.861 -4.470 -0.549 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.934 -3.840 -2.889 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.971 -5.819 -0.908 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.043 -5.190 -3.248 1.00 0.00 C ATOM 238 CZ PHE A 15 6.061 -6.179 -2.258 1.00 0.00 C ATOM 0 H PHE A 15 4.582 -1.381 0.842 1.00 0.00 H new ATOM 0 HA PHE A 15 7.121 -2.643 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.679 -1.771 -0.974 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.074 -1.393 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.790 -4.192 0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.920 -3.077 -3.653 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.986 -6.582 -0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.113 -5.468 -4.289 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.144 -7.219 -2.535 1.00 0.00 H new ATOM 248 N THR A 16 7.077 0.556 -0.361 1.00 0.00 N ATOM 249 CA THR A 16 8.007 1.697 -0.602 1.00 0.00 C ATOM 250 C THR A 16 8.922 1.897 0.610 1.00 0.00 C ATOM 251 O THR A 16 10.114 2.091 0.475 1.00 0.00 O ATOM 252 CB THR A 16 7.100 2.913 -0.796 1.00 0.00 C ATOM 253 OG1 THR A 16 6.501 2.853 -2.084 1.00 0.00 O ATOM 254 CG2 THR A 16 7.926 4.194 -0.673 1.00 0.00 C ATOM 0 H THR A 16 6.085 0.790 -0.392 1.00 0.00 H new ATOM 0 HA THR A 16 8.653 1.529 -1.464 1.00 0.00 H new ATOM 0 HB THR A 16 6.322 2.913 -0.033 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.918 3.630 -2.210 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.278 5.059 -0.812 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.384 4.238 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.706 4.199 -1.435 1.00 0.00 H new ATOM 262 N GLN A 17 8.373 1.852 1.793 1.00 0.00 N ATOM 263 CA GLN A 17 9.211 2.040 3.012 1.00 0.00 C ATOM 264 C GLN A 17 10.135 0.835 3.209 1.00 0.00 C ATOM 265 O GLN A 17 11.335 0.973 3.334 1.00 0.00 O ATOM 266 CB GLN A 17 8.215 2.146 4.167 1.00 0.00 C ATOM 267 CG GLN A 17 8.746 3.128 5.212 1.00 0.00 C ATOM 268 CD GLN A 17 7.784 3.180 6.400 1.00 0.00 C ATOM 269 OE1 GLN A 17 6.846 2.411 6.471 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.978 4.061 7.344 1.00 0.00 N ATOM 0 H GLN A 17 7.381 1.693 1.969 1.00 0.00 H new ATOM 0 HA GLN A 17 9.848 2.921 2.942 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.247 2.482 3.796 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.061 1.166 4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.737 2.819 5.546 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.852 4.120 4.773 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.765 4.707 7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.342 4.103 8.141 1.00 0.00 H new