USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 13 THR OG1 : rot -76:sc= 1.2 USER MOD Set 1.2: A 14 ASN : amide:sc= -1.07 K(o=0.13,f=1.2) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -12.855 2.840 2.057 1.00 0.00 N ATOM 47 CA LEU A 3 -12.401 1.608 2.699 1.00 0.00 C ATOM 48 C LEU A 3 -11.541 0.750 1.780 1.00 0.00 C ATOM 49 O LEU A 3 -10.399 0.430 2.109 1.00 0.00 O ATOM 50 CB LEU A 3 -13.592 0.795 3.160 1.00 0.00 C ATOM 51 CG LEU A 3 -13.494 0.202 4.569 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.776 -0.535 4.917 1.00 0.00 C ATOM 53 CD2 LEU A 3 -12.299 -0.733 4.682 1.00 0.00 C ATOM 0 HA LEU A 3 -11.787 1.905 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.479 1.428 3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.746 -0.021 2.454 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.353 1.019 5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.695 -0.952 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.616 0.158 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.938 -1.341 4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.251 -1.141 5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.405 -1.548 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.384 -0.181 4.470 1.00 0.00 H new ATOM 65 N ILE A 4 -12.095 0.371 0.641 1.00 0.00 N ATOM 66 CA ILE A 4 -11.391 -0.483 -0.310 1.00 0.00 C ATOM 67 C ILE A 4 -10.071 0.148 -0.745 1.00 0.00 C ATOM 68 O ILE A 4 -9.069 -0.539 -0.950 1.00 0.00 O ATOM 69 CB ILE A 4 -12.263 -0.775 -1.544 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.512 -1.555 -1.132 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.482 -1.540 -2.598 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.218 -2.872 -0.446 1.00 0.00 C ATOM 0 H ILE A 4 -13.034 0.641 0.348 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.177 -1.424 0.196 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.568 0.177 -1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.111 -0.935 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.117 -1.746 -2.018 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.123 -1.732 -3.458 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.621 -0.950 -2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.140 -2.488 -2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.155 -3.364 -0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.647 -3.513 -1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.640 -2.689 0.460 1.00 0.00 H new ATOM 84 N HIS A 5 -10.067 1.466 -0.852 1.00 0.00 N ATOM 85 CA HIS A 5 -8.867 2.187 -1.239 1.00 0.00 C ATOM 86 C HIS A 5 -7.913 2.316 -0.061 1.00 0.00 C ATOM 87 O HIS A 5 -6.704 2.457 -0.246 1.00 0.00 O ATOM 88 CB HIS A 5 -9.218 3.569 -1.793 1.00 0.00 C ATOM 89 CG HIS A 5 -9.766 3.535 -3.182 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.156 4.166 -4.240 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.878 2.951 -3.687 1.00 0.00 C ATOM 92 CE1 HIS A 5 -9.864 3.974 -5.331 1.00 0.00 C ATOM 93 NE2 HIS A 5 -10.916 3.240 -5.027 1.00 0.00 N ATOM 0 H HIS A 5 -10.880 2.057 -0.677 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.371 1.617 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.948 4.040 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.325 4.194 -1.779 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.601 2.366 -3.137 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.624 4.354 -6.313 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.639 2.937 -5.680 1.00 0.00 H new ATOM 102 N ALA A 6 -8.458 2.234 1.148 1.00 0.00 N ATOM 103 CA ALA A 6 -7.659 2.358 2.356 1.00 0.00 C ATOM 104 C ALA A 6 -6.851 1.094 2.591 1.00 0.00 C ATOM 105 O ALA A 6 -5.689 1.153 2.993 1.00 0.00 O ATOM 106 CB ALA A 6 -8.544 2.657 3.554 1.00 0.00 C ATOM 0 H ALA A 6 -9.453 2.082 1.315 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.967 3.190 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.928 2.746 4.449 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.079 3.592 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.262 1.848 3.687 1.00 0.00 H new ATOM 112 N VAL A 7 -7.471 -0.051 2.339 1.00 0.00 N ATOM 113 CA VAL A 7 -6.789 -1.327 2.472 1.00 0.00 C ATOM 114 C VAL A 7 -5.836 -1.559 1.299 1.00 0.00 C ATOM 115 O VAL A 7 -4.725 -2.052 1.488 1.00 0.00 O ATOM 116 CB VAL A 7 -7.785 -2.504 2.612 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.866 -2.435 1.551 1.00 0.00 C ATOM 118 CG2 VAL A 7 -7.059 -3.839 2.543 1.00 0.00 C ATOM 0 H VAL A 7 -8.444 -0.120 2.042 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.204 -1.287 3.391 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.262 -2.420 3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.551 -3.274 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.416 -1.500 1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.409 -2.482 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.780 -4.651 2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.547 -3.925 1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.330 -3.899 3.351 1.00 0.00 H new ATOM 128 N ARG A 8 -6.256 -1.181 0.093 1.00 0.00 N ATOM 129 CA ARG A 8 -5.386 -1.283 -1.068 1.00 0.00 C ATOM 130 C ARG A 8 -4.173 -0.378 -0.917 1.00 0.00 C ATOM 131 O ARG A 8 -3.035 -0.839 -1.002 1.00 0.00 O ATOM 132 CB ARG A 8 -6.143 -0.953 -2.355 1.00 0.00 C ATOM 133 CG ARG A 8 -6.523 -2.186 -3.155 1.00 0.00 C ATOM 134 CD ARG A 8 -7.579 -3.025 -2.454 1.00 0.00 C ATOM 135 NE ARG A 8 -7.694 -4.358 -3.049 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.779 -4.820 -3.669 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.847 -4.050 -3.822 1.00 0.00 N ATOM 138 NH2 ARG A 8 -8.788 -6.056 -4.147 1.00 0.00 N ATOM 0 H ARG A 8 -7.184 -0.806 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.040 -2.314 -1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.046 -0.396 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.527 -0.301 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.895 -1.881 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.634 -2.793 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.327 -3.118 -1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.542 -2.518 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.886 -4.977 -2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.843 -3.095 -3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.673 -4.412 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.966 -6.650 -4.040 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.617 -6.413 -4.622 1.00 0.00 H new ATOM 152 N GLY A 9 -4.420 0.900 -0.657 1.00 0.00 N ATOM 153 CA GLY A 9 -3.336 1.848 -0.468 1.00 0.00 C ATOM 154 C GLY A 9 -2.413 1.437 0.662 1.00 0.00 C ATOM 155 O GLY A 9 -1.221 1.748 0.655 1.00 0.00 O ATOM 0 H GLY A 9 -5.355 1.299 -0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.763 1.933 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.749 2.834 -0.258 1.00 0.00 H new ATOM 159 N TYR A 10 -2.978 0.725 1.629 1.00 0.00 N ATOM 160 CA TYR A 10 -2.224 0.190 2.751 1.00 0.00 C ATOM 161 C TYR A 10 -1.094 -0.719 2.275 1.00 0.00 C ATOM 162 O TYR A 10 0.076 -0.420 2.498 1.00 0.00 O ATOM 163 CB TYR A 10 -3.179 -0.554 3.694 1.00 0.00 C ATOM 164 CG TYR A 10 -2.526 -1.553 4.625 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.897 -2.891 4.586 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.556 -1.166 5.541 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.322 -3.815 5.435 1.00 0.00 C ATOM 168 CE2 TYR A 10 -0.974 -2.086 6.391 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.362 -3.408 6.335 1.00 0.00 C ATOM 170 OH TYR A 10 -0.785 -4.328 7.182 1.00 0.00 O ATOM 0 H TYR A 10 -3.973 0.503 1.656 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.761 1.014 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.714 0.181 4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.923 -1.076 3.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.648 -3.214 3.880 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.253 -0.131 5.589 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.623 -4.851 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.219 -1.772 7.096 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.127 -3.879 7.753 1.00 0.00 H new ATOM 180 N TRP A 11 -1.427 -1.808 1.591 1.00 0.00 N ATOM 181 CA TRP A 11 -0.400 -2.764 1.191 1.00 0.00 C ATOM 182 C TRP A 11 0.454 -2.214 0.052 1.00 0.00 C ATOM 183 O TRP A 11 1.627 -2.560 -0.074 1.00 0.00 O ATOM 184 CB TRP A 11 -1.003 -4.132 0.832 1.00 0.00 C ATOM 185 CG TRP A 11 -1.922 -4.153 -0.352 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.277 -3.997 -0.337 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.563 -4.390 -1.719 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.779 -4.110 -1.609 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.749 -4.350 -2.474 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.354 -4.626 -2.376 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.762 -4.537 -3.852 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.369 -4.813 -3.745 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.566 -4.767 -4.470 1.00 0.00 C ATOM 0 H TRP A 11 -2.377 -2.048 1.307 1.00 0.00 H new ATOM 0 HA TRP A 11 0.253 -2.917 2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.186 -4.830 0.646 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.550 -4.505 1.698 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.869 -3.812 0.547 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.762 -4.028 -1.867 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.574 -4.662 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.684 -4.502 -4.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.559 -4.998 -4.265 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.543 -4.916 -5.539 1.00 0.00 H new ATOM 204 N LEU A 12 -0.125 -1.329 -0.747 1.00 0.00 N ATOM 205 CA LEU A 12 0.592 -0.708 -1.852 1.00 0.00 C ATOM 206 C LEU A 12 1.721 0.191 -1.356 1.00 0.00 C ATOM 207 O LEU A 12 2.750 0.318 -2.014 1.00 0.00 O ATOM 208 CB LEU A 12 -0.378 0.091 -2.716 1.00 0.00 C ATOM 209 CG LEU A 12 -1.356 -0.758 -3.525 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.466 0.104 -4.101 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.623 -1.476 -4.644 1.00 0.00 C ATOM 0 H LEU A 12 -1.093 -1.024 -0.650 1.00 0.00 H new ATOM 0 HA LEU A 12 1.041 -1.501 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.946 0.764 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.196 0.714 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.802 -1.497 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.152 -0.521 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.009 0.589 -3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.035 0.863 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.330 -2.078 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.157 -0.743 -5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.145 -2.123 -4.220 1.00 0.00 H new ATOM 223 N THR A 13 1.534 0.806 -0.196 1.00 0.00 N ATOM 224 CA THR A 13 2.561 1.665 0.385 1.00 0.00 C ATOM 225 C THR A 13 3.509 0.863 1.271 1.00 0.00 C ATOM 226 O THR A 13 4.547 1.355 1.707 1.00 0.00 O ATOM 227 CB THR A 13 1.942 2.812 1.204 1.00 0.00 C ATOM 228 OG1 THR A 13 0.963 2.295 2.112 1.00 0.00 O ATOM 229 CG2 THR A 13 1.301 3.842 0.293 1.00 0.00 C ATOM 0 H THR A 13 0.683 0.727 0.361 1.00 0.00 H new ATOM 0 HA THR A 13 3.123 2.094 -0.445 1.00 0.00 H new ATOM 0 HB THR A 13 2.739 3.296 1.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.142 2.081 1.621 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.871 4.642 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.056 4.256 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.516 3.368 -0.296 1.00 0.00 H new ATOM 237 N ASN A 14 3.147 -0.382 1.525 1.00 0.00 N ATOM 238 CA ASN A 14 3.939 -1.251 2.387 1.00 0.00 C ATOM 239 C ASN A 14 4.950 -2.056 1.580 1.00 0.00 C ATOM 240 O ASN A 14 5.988 -2.467 2.099 1.00 0.00 O ATOM 241 CB ASN A 14 3.022 -2.185 3.161 1.00 0.00 C ATOM 242 CG ASN A 14 2.445 -1.548 4.417 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.196 -2.234 5.409 1.00 0.00 O ATOM 244 ND2 ASN A 14 2.223 -0.242 4.391 1.00 0.00 N ATOM 0 H ASN A 14 2.306 -0.818 1.146 1.00 0.00 H new ATOM 0 HA ASN A 14 4.492 -0.625 3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.205 -2.502 2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.576 -3.082 3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.834 0.226 5.210 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.441 0.296 3.552 1.00 0.00 H new