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+ 150:sc= 0.329 (180deg=0.058) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.861 0.867 0.468 1.00 0.00 N ATOM 2 CA PHE A 1 1.808 1.456 -0.537 1.00 0.00 C ATOM 3 C PHE A 1 2.206 0.404 -1.614 1.00 0.00 C ATOM 4 O PHE A 1 1.992 0.618 -2.808 1.00 0.00 O ATOM 5 CB PHE A 1 3.052 2.109 0.152 1.00 0.00 C ATOM 6 CG PHE A 1 2.775 2.974 1.396 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.013 4.141 1.297 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.146 2.497 2.658 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.611 4.813 2.448 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.748 3.173 3.807 1.00 0.00 C ATOM 11 CZ PHE A 1 1.979 4.330 3.703 1.00 0.00 C ATOM 0 H1 PHE A 1 0.996 1.334 1.387 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.118 1.009 0.147 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.048 -0.151 0.566 1.00 0.00 H new ATOM 0 HA PHE A 1 1.288 2.262 -1.055 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.741 1.314 0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.565 2.727 -0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.735 4.522 0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.743 1.601 2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.014 5.709 2.369 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.035 2.801 4.779 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.668 4.853 4.595 1.00 0.00 H new ATOM 21 N GLN A 2 2.788 -0.729 -1.180 1.00 0.00 N ATOM 22 CA GLN A 2 3.107 -1.889 -2.071 1.00 0.00 C ATOM 23 C GLN A 2 1.868 -2.717 -2.561 1.00 0.00 C ATOM 24 O GLN A 2 1.813 -3.115 -3.727 1.00 0.00 O ATOM 25 CB GLN A 2 4.131 -2.818 -1.357 1.00 0.00 C ATOM 26 CG GLN A 2 5.501 -2.178 -1.019 1.00 0.00 C ATOM 27 CD GLN A 2 6.531 -3.111 -0.365 1.00 0.00 C ATOM 28 OE1 GLN A 2 6.363 -4.317 -0.217 1.00 0.00 O ATOM 29 NE2 GLN A 2 7.651 -2.573 0.053 1.00 0.00 N ATOM 0 H GLN A 2 3.055 -0.878 -0.207 1.00 0.00 H new ATOM 0 HA GLN A 2 3.530 -1.460 -2.980 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.682 -3.179 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.304 -3.689 -1.988 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.931 -1.780 -1.938 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.331 -1.332 -0.353 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.810 -1.572 -0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.364 -3.156 0.492 1.00 0.00 H new ATOM 38 N TRP A 3 0.908 -2.997 -1.665 1.00 0.00 N ATOM 39 CA TRP A 3 -0.369 -3.681 -2.000 1.00 0.00 C ATOM 40 C TRP A 3 -1.514 -2.702 -2.439 1.00 0.00 C ATOM 41 O TRP A 3 -1.341 -1.482 -2.508 1.00 0.00 O ATOM 42 CB TRP A 3 -0.721 -4.609 -0.790 1.00 0.00 C ATOM 43 CG TRP A 3 -1.372 -3.986 0.468 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.734 -4.139 0.799 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.838 -3.203 1.485 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.074 -3.464 1.984 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.883 -2.894 2.394 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.473 -2.715 1.720 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.623 -2.105 3.538 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.709 -1.947 2.861 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.323 -1.648 3.758 1.00 0.00 C ATOM 0 H TRP A 3 0.989 -2.756 -0.677 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.250 -4.292 -2.895 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.391 -5.387 -1.156 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.199 -5.102 -0.475 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.436 -4.710 0.209 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.987 -3.408 2.436 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.274 -2.934 1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.416 -1.860 4.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.705 -1.577 3.055 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.110 -1.054 4.634 1.00 0.00 H new ATOM 62 N GLN A 4 -2.715 -3.256 -2.686 1.00 0.00 N ATOM 63 CA GLN A 4 -3.965 -2.459 -2.831 1.00 0.00 C ATOM 64 C GLN A 4 -4.435 -1.807 -1.485 1.00 0.00 C ATOM 65 O GLN A 4 -3.819 -0.836 -1.050 1.00 0.00 O ATOM 66 CB GLN A 4 -4.994 -3.382 -3.555 1.00 0.00 C ATOM 67 CG GLN A 4 -4.897 -3.359 -5.095 1.00 0.00 C ATOM 68 CD GLN A 4 -5.478 -2.097 -5.754 1.00 0.00 C ATOM 69 OE1 GLN A 4 -4.765 -1.256 -6.287 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.774 -1.890 -5.689 1.00 0.00 N ATOM 0 H GLN A 4 -2.855 -4.261 -2.792 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.815 -1.571 -3.445 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.852 -4.406 -3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.001 -3.084 -3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.850 -3.453 -5.381 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.416 -4.232 -5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.380 -2.582 -5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.174 -1.037 -6.080 1.00 0.00 H new ATOM 79 N ARG A 5 -5.518 -2.276 -0.835 1.00 0.00 N ATOM 80 CA ARG A 5 -6.065 -1.625 0.402 1.00 0.00 C ATOM 81 C ARG A 5 -6.675 -2.569 1.505 1.00 0.00 C ATOM 82 O ARG A 5 -7.358 -2.096 2.420 1.00 0.00 O ATOM 83 CB ARG A 5 -6.973 -0.435 -0.041 1.00 0.00 C ATOM 84 CG ARG A 5 -8.425 -0.754 -0.506 1.00 0.00 C ATOM 85 CD ARG A 5 -9.545 -0.052 0.295 1.00 0.00 C ATOM 86 NE ARG A 5 -9.498 -0.518 1.706 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.335 -0.185 2.680 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.379 0.586 2.508 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.096 -0.658 3.867 1.00 0.00 N ATOM 0 H ARG A 5 -6.040 -3.100 -1.134 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.218 -1.245 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.036 0.265 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.468 0.084 -0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.522 -0.475 -1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.579 -1.831 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.417 1.030 0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.518 -0.276 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.744 -1.160 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.585 0.966 1.584 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.986 0.806 3.298 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.289 -1.262 4.022 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.716 -0.425 4.643 1.00 0.00 H new ATOM 103 N ASN A 6 -6.427 -3.887 1.441 1.00 0.00 N ATOM 104 CA ASN A 6 -7.026 -4.900 2.354 1.00 0.00 C ATOM 105 C ASN A 6 -5.944 -5.992 2.642 1.00 0.00 C ATOM 106 O ASN A 6 -5.704 -6.858 1.796 1.00 0.00 O ATOM 107 CB ASN A 6 -8.310 -5.436 1.652 1.00 0.00 C ATOM 108 CG ASN A 6 -9.233 -6.319 2.497 1.00 0.00 C ATOM 109 OD1 ASN A 6 -9.160 -6.395 3.718 1.00 0.00 O ATOM 110 ND2 ASN A 6 -10.162 -7.000 1.871 1.00 0.00 N ATOM 0 H ASN A 6 -5.798 -4.294 0.749 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.324 -4.501 3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.886 -4.582 1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.006 -6.004 0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.811 -7.583 2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.236 -6.947 0.855 1.00 0.00 H new ATOM 117 N ILE A 7 -5.256 -5.928 3.804 1.00 0.00 N ATOM 118 CA ILE A 7 -3.979 -6.693 4.030 1.00 0.00 C ATOM 119 C ILE A 7 -4.220 -8.226 4.245 1.00 0.00 C ATOM 120 O ILE A 7 -3.963 -8.999 3.321 1.00 0.00 O ATOM 121 CB ILE A 7 -2.966 -6.073 5.085 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.295 -4.657 5.647 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.525 -6.151 4.517 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.366 -4.125 6.755 1.00 0.00 C ATOM 0 H ILE A 7 -5.549 -5.364 4.602 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.450 -6.577 3.084 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.073 -6.694 5.974 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.279 -3.949 4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.314 -4.672 6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.826 -5.726 5.238 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.264 -7.192 4.329 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.470 -5.589 3.585 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.697 -3.133 7.063 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.397 -4.799 7.611 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.345 -4.065 6.377 1.00 0.00 H new ATOM 136 N ARG A 8 -4.723 -8.647 5.430 1.00 0.00 N ATOM 137 CA ARG A 8 -5.323 -9.998 5.676 1.00 0.00 C ATOM 138 C ARG A 8 -4.752 -11.253 4.919 1.00 0.00 C ATOM 139 O ARG A 8 -5.266 -11.633 3.867 1.00 0.00 O ATOM 140 CB ARG A 8 -6.876 -9.871 5.779 1.00 0.00 C ATOM 141 CG ARG A 8 -7.678 -9.127 4.674 1.00 0.00 C ATOM 142 CD ARG A 8 -7.557 -9.644 3.230 1.00 0.00 C ATOM 143 NE ARG A 8 -7.924 -11.082 3.174 1.00 0.00 N ATOM 144 CZ ARG A 8 -8.890 -11.632 2.444 1.00 0.00 C ATOM 145 NH1 ARG A 8 -9.709 -10.951 1.683 1.00 0.00 N ATOM 146 NH2 ARG A 8 -9.030 -12.921 2.496 1.00 0.00 N ATOM 0 H ARG A 8 -4.728 -8.055 6.260 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.936 -10.308 6.647 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.279 -10.882 5.845 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.097 -9.378 6.726 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.732 -9.151 4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.370 -8.082 4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.208 -9.068 2.573 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.538 -9.506 2.870 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.377 -11.715 3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.627 -9.936 1.625 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.430 -11.435 1.148 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.410 -13.478 3.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.760 -13.377 1.949 1.00 0.00 H new