USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 PHE N :NH3+ 156:sc= 0.396 (180deg=0.168) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0.823 K(o=0.82,f=-4.7!) USER MOD Single : A 6 ASN : amide:sc= 0.656 K(o=0.66,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.460 -0.509 1.178 1.00 0.00 N ATOM 2 CA PHE A 1 3.719 -0.184 0.440 1.00 0.00 C ATOM 3 C PHE A 1 3.549 -0.601 -1.054 1.00 0.00 C ATOM 4 O PHE A 1 3.500 0.256 -1.937 1.00 0.00 O ATOM 5 CB PHE A 1 4.994 -0.784 1.132 1.00 0.00 C ATOM 6 CG PHE A 1 5.022 -0.863 2.674 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.924 0.295 3.453 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.019 -2.114 3.303 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.805 0.202 4.838 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.906 -2.205 4.687 1.00 0.00 C ATOM 11 CZ PHE A 1 4.796 -1.048 5.454 1.00 0.00 C ATOM 0 H1 PHE A 1 2.671 -0.628 2.189 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.776 0.265 1.055 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.056 -1.391 0.803 1.00 0.00 H new ATOM 0 HA PHE A 1 3.891 0.892 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.139 -1.793 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.854 -0.194 0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.941 1.265 2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.105 -3.013 2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.720 1.099 5.434 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.904 -3.173 5.166 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.704 -1.119 6.528 1.00 0.00 H new ATOM 21 N GLN A 2 3.427 -1.916 -1.320 1.00 0.00 N ATOM 22 CA GLN A 2 3.047 -2.460 -2.655 1.00 0.00 C ATOM 23 C GLN A 2 1.505 -2.636 -2.896 1.00 0.00 C ATOM 24 O GLN A 2 1.063 -2.486 -4.038 1.00 0.00 O ATOM 25 CB GLN A 2 3.871 -3.764 -2.844 1.00 0.00 C ATOM 26 CG GLN A 2 3.764 -4.409 -4.249 1.00 0.00 C ATOM 27 CD GLN A 2 4.840 -5.456 -4.554 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.885 -5.164 -5.123 1.00 0.00 O ATOM 29 NE2 GLN A 2 4.635 -6.700 -4.196 1.00 0.00 N ATOM 0 H GLN A 2 3.588 -2.639 -0.619 1.00 0.00 H new ATOM 0 HA GLN A 2 3.292 -1.730 -3.427 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.919 -3.546 -2.640 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.546 -4.492 -2.101 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.784 -4.876 -4.346 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.818 -3.622 -5.001 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.770 -6.958 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.341 -7.410 -4.392 1.00 0.00 H new ATOM 38 N TRP A 3 0.692 -2.972 -1.873 1.00 0.00 N ATOM 39 CA TRP A 3 -0.784 -3.076 -2.011 1.00 0.00 C ATOM 40 C TRP A 3 -1.531 -1.706 -1.872 1.00 0.00 C ATOM 41 O TRP A 3 -0.998 -0.712 -1.376 1.00 0.00 O ATOM 42 CB TRP A 3 -1.294 -4.183 -1.034 1.00 0.00 C ATOM 43 CG TRP A 3 -1.595 -3.796 0.433 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.903 -3.667 0.930 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.773 -3.446 1.493 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.942 -3.163 2.237 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.604 -3.060 2.581 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.635 -3.484 1.650 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.028 -2.719 3.826 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.177 -3.171 2.899 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.359 -2.794 3.971 1.00 0.00 C ATOM 0 H TRP A 3 1.032 -3.178 -0.934 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.024 -3.374 -3.032 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.205 -4.605 -1.458 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.550 -4.980 -1.020 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.785 -3.929 0.364 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.759 -2.928 2.800 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.275 -3.749 0.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.650 -2.406 4.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.247 -3.221 3.040 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.808 -2.558 4.925 1.00 0.00 H new ATOM 62 N GLN A 4 -2.814 -1.707 -2.256 1.00 0.00 N ATOM 63 CA GLN A 4 -3.763 -0.589 -1.934 1.00 0.00 C ATOM 64 C GLN A 4 -5.061 -0.970 -1.134 1.00 0.00 C ATOM 65 O GLN A 4 -5.748 -0.066 -0.654 1.00 0.00 O ATOM 66 CB GLN A 4 -4.050 0.199 -3.247 1.00 0.00 C ATOM 67 CG GLN A 4 -5.046 -0.438 -4.267 1.00 0.00 C ATOM 68 CD GLN A 4 -6.528 -0.002 -4.284 1.00 0.00 C ATOM 69 OE1 GLN A 4 -7.268 -0.303 -5.216 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.070 0.640 -3.274 1.00 0.00 N ATOM 0 H GLN A 4 -3.237 -2.464 -2.793 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.261 0.049 -1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.433 1.182 -2.972 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.101 0.358 -3.758 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.645 -0.259 -5.265 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.028 -1.516 -4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.496 0.912 -2.476 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.064 0.866 -3.288 1.00 0.00 H new ATOM 79 N ARG A 5 -5.446 -2.259 -1.050 1.00 0.00 N ATOM 80 CA ARG A 5 -6.797 -2.695 -0.592 1.00 0.00 C ATOM 81 C ARG A 5 -6.842 -2.970 0.952 1.00 0.00 C ATOM 82 O ARG A 5 -7.199 -2.086 1.734 1.00 0.00 O ATOM 83 CB ARG A 5 -7.235 -3.895 -1.499 1.00 0.00 C ATOM 84 CG ARG A 5 -7.586 -3.549 -2.964 1.00 0.00 C ATOM 85 CD ARG A 5 -9.071 -3.192 -3.174 1.00 0.00 C ATOM 86 NE ARG A 5 -9.154 -2.269 -4.333 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.090 -2.253 -5.277 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.098 -3.088 -5.325 1.00 0.00 N ATOM 89 NH2 ARG A 5 -9.985 -1.351 -6.207 1.00 0.00 N ATOM 0 H ARG A 5 -4.833 -3.036 -1.297 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.531 -1.898 -0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.432 -4.632 -1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.102 -4.371 -1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.970 -2.710 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.331 -4.397 -3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.658 -4.092 -3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.481 -2.722 -2.280 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.414 -1.572 -4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.199 -3.807 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.782 -3.019 -6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.207 -0.692 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.681 -1.302 -6.951 1.00 0.00 H new ATOM 103 N ASN A 6 -6.512 -4.198 1.388 1.00 0.00 N ATOM 104 CA ASN A 6 -6.529 -4.618 2.816 1.00 0.00 C ATOM 105 C ASN A 6 -5.642 -5.899 2.900 1.00 0.00 C ATOM 106 O ASN A 6 -5.921 -6.869 2.186 1.00 0.00 O ATOM 107 CB ASN A 6 -7.997 -4.879 3.292 1.00 0.00 C ATOM 108 CG ASN A 6 -8.296 -4.445 4.728 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.269 -5.222 5.679 1.00 0.00 O ATOM 110 ND2 ASN A 6 -8.618 -3.190 4.925 1.00 0.00 N ATOM 0 H ASN A 6 -6.221 -4.944 0.756 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.136 -3.844 3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.679 -4.357 2.621 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.210 -5.944 3.198 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.845 -2.863 5.864 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.642 -2.540 4.139 1.00 0.00 H new ATOM 117 N ILE A 7 -4.582 -5.923 3.737 1.00 0.00 N ATOM 118 CA ILE A 7 -3.499 -6.968 3.664 1.00 0.00 C ATOM 119 C ILE A 7 -4.022 -8.447 3.765 1.00 0.00 C ATOM 120 O ILE A 7 -4.107 -9.142 2.752 1.00 0.00 O ATOM 121 CB ILE A 7 -2.243 -6.715 4.609 1.00 0.00 C ATOM 122 CG1 ILE A 7 -2.373 -5.574 5.660 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.943 -6.617 3.777 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.254 -5.470 6.712 1.00 0.00 C ATOM 0 H ILE A 7 -4.440 -5.236 4.477 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.122 -6.841 2.649 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.199 -7.600 5.243 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.427 -4.625 5.127 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.321 -5.700 6.183 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.097 -6.444 4.443 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.790 -7.547 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.024 -5.790 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.462 -4.637 7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.207 -6.396 7.286 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.299 -5.304 6.213 1.00 0.00 H new ATOM 136 N ARG A 8 -4.406 -8.892 4.979 1.00 0.00 N ATOM 137 CA ARG A 8 -5.372 -10.016 5.210 1.00 0.00 C ATOM 138 C ARG A 8 -5.163 -11.398 4.484 1.00 0.00 C ATOM 139 O ARG A 8 -6.137 -12.131 4.264 1.00 0.00 O ATOM 140 CB ARG A 8 -6.842 -9.493 5.071 1.00 0.00 C ATOM 141 CG ARG A 8 -7.242 -8.129 5.687 1.00 0.00 C ATOM 142 CD ARG A 8 -6.953 -7.921 7.188 1.00 0.00 C ATOM 143 NE ARG A 8 -8.026 -8.442 8.078 1.00 0.00 N ATOM 144 CZ ARG A 8 -9.095 -7.746 8.480 1.00 0.00 C ATOM 145 NH1 ARG A 8 -9.441 -6.583 7.978 1.00 0.00 N ATOM 146 NH2 ARG A 8 -9.840 -8.251 9.420 1.00 0.00 N ATOM 0 H ARG A 8 -4.056 -8.484 5.846 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.137 -10.315 6.232 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.070 -9.447 4.006 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.497 -10.249 5.505 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.728 -7.344 5.132 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.310 -7.986 5.526 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.013 -8.412 7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.818 -6.856 7.380 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.939 -9.404 8.407 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.881 -6.160 7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.269 -6.102 8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.602 -9.154 9.829 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.662 -7.743 9.747 1.00 0.00 H new