USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 41 ASN : amide:sc= -0.702 K(o=-3.7,f=-5.5!) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -2.98! C(o=-3.7!,f=-7.7!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.610 11.934 -0.682 1.00 0.00 N ATOM 42 CA ARG A 36 2.446 10.613 -0.010 1.00 0.00 C ATOM 43 C ARG A 36 1.081 10.012 -0.348 1.00 0.00 C ATOM 44 O ARG A 36 0.912 8.809 -0.368 1.00 0.00 O ATOM 45 CB ARG A 36 2.544 10.901 1.489 1.00 0.00 C ATOM 46 CG ARG A 36 2.240 9.623 2.277 1.00 0.00 C ATOM 47 CD ARG A 36 2.987 8.440 1.652 1.00 0.00 C ATOM 48 NE ARG A 36 2.562 7.254 2.447 1.00 0.00 N ATOM 49 CZ ARG A 36 3.413 6.658 3.236 1.00 0.00 C ATOM 50 NH1 ARG A 36 4.238 7.365 3.957 1.00 0.00 N ATOM 51 NH2 ARG A 36 3.440 5.355 3.302 1.00 0.00 N ATOM 0 HA ARG A 36 3.201 9.897 -0.334 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.542 11.264 1.736 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.841 11.687 1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.540 9.746 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.167 9.430 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.730 8.322 0.599 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.066 8.583 1.703 1.00 0.00 H new ATOM 0 HE ARG A 36 1.605 6.908 2.374 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.218 8.383 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.904 6.900 4.574 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.796 4.802 2.737 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.105 4.889 3.919 1.00 0.00 H new ATOM 65 N ILE A 37 0.108 10.836 -0.622 1.00 0.00 N ATOM 66 CA ILE A 37 -1.237 10.298 -0.965 1.00 0.00 C ATOM 67 C ILE A 37 -1.097 9.244 -2.063 1.00 0.00 C ATOM 68 O ILE A 37 -1.935 8.382 -2.226 1.00 0.00 O ATOM 69 CB ILE A 37 -2.035 11.502 -1.469 1.00 0.00 C ATOM 70 CG1 ILE A 37 -3.522 11.142 -1.527 1.00 0.00 C ATOM 71 CG2 ILE A 37 -1.548 11.890 -2.867 1.00 0.00 C ATOM 72 CD1 ILE A 37 -4.348 12.419 -1.680 1.00 0.00 C ATOM 0 H ILE A 37 0.185 11.853 -0.623 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.728 9.822 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.891 12.342 -0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.712 10.470 -2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.815 10.613 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.117 12.748 -3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.490 12.148 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.690 11.051 -3.548 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.407 12.165 -1.721 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.165 13.075 -0.829 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.061 12.930 -2.599 1.00 0.00 H new ATOM 84 N TRP A 38 -0.029 9.307 -2.808 1.00 0.00 N ATOM 85 CA TRP A 38 0.187 8.309 -3.893 1.00 0.00 C ATOM 86 C TRP A 38 0.470 6.936 -3.282 1.00 0.00 C ATOM 87 O TRP A 38 0.035 5.918 -3.785 1.00 0.00 O ATOM 88 CB TRP A 38 1.404 8.819 -4.663 1.00 0.00 C ATOM 89 CG TRP A 38 1.509 8.097 -5.969 1.00 0.00 C ATOM 90 CD1 TRP A 38 0.856 8.445 -7.101 1.00 0.00 C ATOM 91 CD2 TRP A 38 2.300 6.918 -6.297 1.00 0.00 C ATOM 92 NE1 TRP A 38 1.194 7.553 -8.104 1.00 0.00 N ATOM 93 CE2 TRP A 38 2.081 6.595 -7.658 1.00 0.00 C ATOM 94 CE3 TRP A 38 3.176 6.106 -5.555 1.00 0.00 C ATOM 95 CZ2 TRP A 38 2.710 5.503 -8.259 1.00 0.00 C ATOM 96 CZ3 TRP A 38 3.810 5.007 -6.158 1.00 0.00 C ATOM 97 CH2 TRP A 38 3.577 4.707 -7.507 1.00 0.00 C ATOM 0 H TRP A 38 0.706 10.008 -2.712 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.682 8.199 -4.541 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.315 9.892 -4.835 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.309 8.664 -4.076 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.181 9.282 -7.205 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.832 7.598 -9.056 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.363 6.329 -4.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.527 5.275 -9.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.481 4.390 -5.579 1.00 0.00 H new ATOM 0 HH2 TRP A 38 4.068 3.861 -7.965 1.00 0.00 H new ATOM 108 N LEU A 39 1.193 6.898 -2.195 1.00 0.00 N ATOM 109 CA LEU A 39 1.496 5.591 -1.548 1.00 0.00 C ATOM 110 C LEU A 39 0.215 4.994 -0.959 1.00 0.00 C ATOM 111 O LEU A 39 0.059 3.792 -0.871 1.00 0.00 O ATOM 112 CB LEU A 39 2.496 5.919 -0.438 1.00 0.00 C ATOM 113 CG LEU A 39 3.739 6.572 -1.044 1.00 0.00 C ATOM 114 CD1 LEU A 39 4.737 6.897 0.069 1.00 0.00 C ATOM 115 CD2 LEU A 39 4.387 5.611 -2.044 1.00 0.00 C ATOM 0 H LEU A 39 1.586 7.715 -1.728 1.00 0.00 H new ATOM 0 HA LEU A 39 1.898 4.861 -2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.039 6.589 0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.774 5.010 0.095 1.00 0.00 H new ATOM 0 HG LEU A 39 3.452 7.490 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.624 7.363 -0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.277 7.582 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.022 5.978 0.582 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.273 6.077 -2.475 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.673 4.692 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.677 5.378 -2.837 1.00 0.00 H new ATOM 127 N HIS A 40 -0.703 5.829 -0.560 1.00 0.00 N ATOM 128 CA HIS A 40 -1.978 5.320 0.020 1.00 0.00 C ATOM 129 C HIS A 40 -2.745 4.516 -1.031 1.00 0.00 C ATOM 130 O HIS A 40 -3.366 3.515 -0.734 1.00 0.00 O ATOM 131 CB HIS A 40 -2.756 6.575 0.417 1.00 0.00 C ATOM 132 CG HIS A 40 -4.074 6.182 1.024 1.00 0.00 C ATOM 133 ND1 HIS A 40 -5.248 6.155 0.287 1.00 0.00 N ATOM 134 CD2 HIS A 40 -4.422 5.805 2.298 1.00 0.00 C ATOM 135 CE1 HIS A 40 -6.238 5.775 1.115 1.00 0.00 C ATOM 136 NE2 HIS A 40 -5.790 5.549 2.354 1.00 0.00 N ATOM 0 H HIS A 40 -0.626 6.845 -0.610 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.817 4.657 0.870 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.177 7.163 1.129 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.920 7.205 -0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.739 5.720 3.130 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.270 5.666 0.815 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.333 5.253 3.165 1.00 0.00 H new ATOM 144 N ASN A 41 -2.702 4.948 -2.260 1.00 0.00 N ATOM 145 CA ASN A 41 -3.421 4.212 -3.339 1.00 0.00 C ATOM 146 C ASN A 41 -2.871 2.787 -3.454 1.00 0.00 C ATOM 147 O ASN A 41 -3.583 1.859 -3.780 1.00 0.00 O ATOM 148 CB ASN A 41 -3.134 5.004 -4.615 1.00 0.00 C ATOM 149 CG ASN A 41 -3.963 4.438 -5.769 1.00 0.00 C ATOM 150 OD1 ASN A 41 -3.451 3.724 -6.607 1.00 0.00 O ATOM 151 ND2 ASN A 41 -5.233 4.729 -5.848 1.00 0.00 N ATOM 0 H ASN A 41 -2.199 5.781 -2.565 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.490 4.127 -3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.374 6.056 -4.463 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.072 4.951 -4.857 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.795 4.357 -6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.664 5.329 -5.144 1.00 0.00 H new ATOM 158 N LEU A 42 -1.606 2.611 -3.185 1.00 0.00 N ATOM 159 CA LEU A 42 -1.005 1.250 -3.273 1.00 0.00 C ATOM 160 C LEU A 42 -1.623 0.330 -2.217 1.00 0.00 C ATOM 161 O LEU A 42 -1.752 -0.862 -2.416 1.00 0.00 O ATOM 162 CB LEU A 42 0.485 1.460 -2.996 1.00 0.00 C ATOM 163 CG LEU A 42 1.223 0.127 -3.135 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.318 -0.251 -4.615 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.631 0.261 -2.552 1.00 0.00 C ATOM 0 H LEU A 42 -0.962 3.352 -2.908 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.179 0.782 -4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.896 2.190 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.626 1.863 -1.993 1.00 0.00 H new ATOM 0 HG LEU A 42 0.678 -0.648 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.844 -1.201 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.315 -0.346 -5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.863 0.524 -5.154 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.157 -0.688 -2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.176 1.036 -3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.564 0.531 -1.498 1.00 0.00 H new ATOM 177 N GLY A 43 -2.004 0.874 -1.093 1.00 0.00 N ATOM 178 CA GLY A 43 -2.611 0.031 -0.024 1.00 0.00 C ATOM 179 C GLY A 43 -3.867 -0.656 -0.561 1.00 0.00 C ATOM 180 O GLY A 43 -4.147 -1.795 -0.246 1.00 0.00 O ATOM 0 H GLY A 43 -1.921 1.866 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.893 -0.716 0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.863 0.647 0.839 1.00 0.00 H new ATOM 184 N GLN A 44 -4.624 0.028 -1.372 1.00 0.00 N ATOM 185 CA GLN A 44 -5.863 -0.585 -1.932 1.00 0.00 C ATOM 186 C GLN A 44 -5.509 -1.820 -2.763 1.00 0.00 C ATOM 187 O GLN A 44 -6.246 -2.784 -2.805 1.00 0.00 O ATOM 188 CB GLN A 44 -6.479 0.501 -2.814 1.00 0.00 C ATOM 189 CG GLN A 44 -6.864 1.703 -1.949 1.00 0.00 C ATOM 190 CD GLN A 44 -7.429 2.813 -2.838 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.280 2.779 -4.043 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.079 3.804 -2.289 1.00 0.00 N ATOM 0 H GLN A 44 -4.439 0.985 -1.672 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.552 -0.913 -1.154 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.769 0.805 -3.583 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.358 0.112 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.603 1.407 -1.205 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.992 2.067 -1.405 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.205 3.833 -1.277 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.461 4.549 -2.872 1.00 0.00 H new ATOM 201 N HIS A 45 -4.381 -1.800 -3.419 1.00 0.00 N ATOM 202 CA HIS A 45 -3.979 -2.979 -4.240 1.00 0.00 C ATOM 203 C HIS A 45 -3.881 -4.216 -3.347 1.00 0.00 C ATOM 204 O HIS A 45 -4.258 -5.305 -3.733 1.00 0.00 O ATOM 205 CB HIS A 45 -2.609 -2.615 -4.813 1.00 0.00 C ATOM 206 CG HIS A 45 -2.765 -1.493 -5.803 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.875 -0.169 -5.407 1.00 0.00 N ATOM 208 CD2 HIS A 45 -2.829 -1.481 -7.173 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.999 0.578 -6.519 1.00 0.00 C ATOM 210 NE2 HIS A 45 -2.976 -0.173 -7.625 1.00 0.00 N ATOM 0 H HIS A 45 -3.722 -1.022 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.696 -3.207 -5.029 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.935 -2.316 -4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.163 -3.483 -5.298 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -2.864 0.176 -4.447 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.774 -2.355 -7.805 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.104 1.653 -6.518 1.00 0.00 H new ATOM 218 N ILE A 46 -3.385 -4.052 -2.152 1.00 0.00 N ATOM 219 CA ILE A 46 -3.270 -5.213 -1.225 1.00 0.00 C ATOM 220 C ILE A 46 -4.661 -5.783 -0.940 1.00 0.00 C ATOM 221 O ILE A 46 -4.846 -6.979 -0.825 1.00 0.00 O ATOM 222 CB ILE A 46 -2.656 -4.640 0.052 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.313 -3.982 -0.271 1.00 0.00 C ATOM 224 CG2 ILE A 46 -2.444 -5.767 1.064 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.478 -4.920 -1.146 1.00 0.00 C ATOM 0 H ILE A 46 -3.054 -3.163 -1.777 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.666 -6.021 -1.638 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.329 -3.893 0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.475 -3.036 -0.787 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.777 -3.755 0.651 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.006 -5.360 1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -3.402 -6.231 1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.772 -6.514 0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.478 -4.449 -1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.304 -5.855 -0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.013 -5.125 -2.073 1.00 0.00 H new ATOM 237 N TYR A 47 -5.635 -4.926 -0.827 1.00 0.00 N ATOM 238 CA TYR A 47 -7.023 -5.392 -0.549 1.00 0.00 C ATOM 239 C TYR A 47 -7.533 -6.257 -1.704 1.00 0.00 C ATOM 240 O TYR A 47 -8.315 -7.168 -1.515 1.00 0.00 O ATOM 241 CB TYR A 47 -7.847 -4.106 -0.439 1.00 0.00 C ATOM 242 CG TYR A 47 -9.259 -4.444 -0.027 1.00 0.00 C ATOM 243 CD1 TYR A 47 -9.581 -4.568 1.329 1.00 0.00 C ATOM 244 CD2 TYR A 47 -10.246 -4.630 -1.002 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.892 -4.879 1.712 1.00 0.00 C ATOM 246 CE2 TYR A 47 -11.557 -4.941 -0.619 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.879 -5.065 0.738 1.00 0.00 C ATOM 248 OH TYR A 47 -13.170 -5.372 1.114 1.00 0.00 O ATOM 0 H TYR A 47 -5.530 -3.915 -0.916 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.085 -6.001 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.395 -3.434 0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.852 -3.582 -1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.819 -4.424 2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.997 -4.534 -2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.141 -4.975 2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -12.319 -5.085 -1.370 1.00 0.00 H new ATOM 0 HH TYR A 47 -13.730 -5.467 0.315 1.00 0.00 H new