USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 79 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.451 -3.537 -1.449 1.00 0.00 N ATOM 2 CA PHE A 1 1.210 -2.812 -2.504 1.00 0.00 C ATOM 3 C PHE A 1 2.685 -3.291 -2.682 1.00 0.00 C ATOM 4 O PHE A 1 3.059 -3.674 -3.792 1.00 0.00 O ATOM 5 CB PHE A 1 1.087 -1.264 -2.310 1.00 0.00 C ATOM 6 CG PHE A 1 0.156 -0.523 -3.287 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.406 -0.568 -4.665 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.886 0.277 -2.809 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.374 0.177 -5.547 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.665 1.023 -3.693 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.405 0.974 -5.061 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.516 -3.159 -1.396 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.415 -4.550 -1.682 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.924 -3.409 -0.531 1.00 0.00 H new ATOM 0 HA PHE A 1 0.740 -3.070 -3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.738 -1.074 -1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.083 -0.829 -2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.208 -1.184 -5.046 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.089 0.318 -1.749 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.178 0.136 -6.608 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.469 1.638 -3.318 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.005 1.556 -5.745 1.00 0.00 H new ATOM 22 N GLN A 2 3.533 -3.204 -1.632 1.00 0.00 N ATOM 23 CA GLN A 2 5.013 -3.429 -1.726 1.00 0.00 C ATOM 24 C GLN A 2 5.759 -2.451 -2.700 1.00 0.00 C ATOM 25 O GLN A 2 6.272 -2.846 -3.751 1.00 0.00 O ATOM 26 CB GLN A 2 5.389 -4.928 -1.933 1.00 0.00 C ATOM 27 CG GLN A 2 5.138 -5.851 -0.712 1.00 0.00 C ATOM 28 CD GLN A 2 5.594 -7.307 -0.891 1.00 0.00 C ATOM 29 OE1 GLN A 2 6.414 -7.665 -1.731 1.00 0.00 O ATOM 30 NE2 GLN A 2 5.102 -8.202 -0.071 1.00 0.00 N ATOM 0 H GLN A 2 3.220 -2.976 -0.689 1.00 0.00 H new ATOM 0 HA GLN A 2 5.398 -3.161 -0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.823 -5.313 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.444 -4.987 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.650 -5.430 0.153 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.072 -5.846 -0.485 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.419 -7.926 0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.402 -9.175 -0.138 1.00 0.00 H new ATOM 39 N TRP A 3 5.858 -1.166 -2.315 1.00 0.00 N ATOM 40 CA TRP A 3 6.619 -0.145 -3.090 1.00 0.00 C ATOM 41 C TRP A 3 8.101 -0.075 -2.598 1.00 0.00 C ATOM 42 O TRP A 3 8.477 0.778 -1.788 1.00 0.00 O ATOM 43 CB TRP A 3 5.828 1.199 -3.030 1.00 0.00 C ATOM 44 CG TRP A 3 4.782 1.429 -4.140 1.00 0.00 C ATOM 45 CD1 TRP A 3 3.991 0.445 -4.778 1.00 0.00 C ATOM 46 CD2 TRP A 3 4.449 2.622 -4.769 1.00 0.00 C ATOM 47 NE1 TRP A 3 3.196 0.989 -5.803 1.00 0.00 N ATOM 48 CE2 TRP A 3 3.488 2.338 -5.773 1.00 0.00 C ATOM 49 CE3 TRP A 3 4.904 3.953 -4.574 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.980 3.376 -6.587 1.00 0.00 C ATOM 51 CZ3 TRP A 3 4.393 4.961 -5.394 1.00 0.00 C ATOM 52 CH2 TRP A 3 3.445 4.677 -6.385 1.00 0.00 C ATOM 0 H TRP A 3 5.421 -0.800 -1.469 1.00 0.00 H new ATOM 0 HA TRP A 3 6.703 -0.412 -4.144 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.322 1.255 -2.066 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.545 2.019 -3.061 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.997 -0.601 -4.510 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.552 0.500 -6.425 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.630 4.181 -3.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.246 3.167 -7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.735 5.977 -5.262 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.067 5.478 -7.003 1.00 0.00 H new ATOM 63 N GLN A 4 8.934 -1.004 -3.103 1.00 0.00 N ATOM 64 CA GLN A 4 10.372 -1.115 -2.729 1.00 0.00 C ATOM 65 C GLN A 4 11.248 -1.464 -3.978 1.00 0.00 C ATOM 66 O GLN A 4 10.795 -2.142 -4.906 1.00 0.00 O ATOM 67 CB GLN A 4 10.539 -2.169 -1.587 1.00 0.00 C ATOM 68 CG GLN A 4 11.549 -1.764 -0.474 1.00 0.00 C ATOM 69 CD GLN A 4 12.651 -2.780 -0.139 1.00 0.00 C ATOM 70 OE1 GLN A 4 13.173 -3.509 -0.978 1.00 0.00 O ATOM 71 NE2 GLN A 4 13.086 -2.813 1.099 1.00 0.00 N ATOM 0 H GLN A 4 8.637 -1.703 -3.783 1.00 0.00 H new ATOM 0 HA GLN A 4 10.721 -0.152 -2.356 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.566 -2.346 -1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.862 -3.113 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.026 -0.830 -0.771 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.987 -1.559 0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 4 12.661 -2.212 1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 4 13.849 -3.439 1.355 1.00 0.00 H new ATOM 80 N ARG A 5 12.519 -1.012 -3.982 1.00 0.00 N ATOM 81 CA ARG A 5 13.469 -1.177 -5.130 1.00 0.00 C ATOM 82 C ARG A 5 13.093 -0.263 -6.343 1.00 0.00 C ATOM 83 O ARG A 5 12.281 -0.643 -7.190 1.00 0.00 O ATOM 84 CB ARG A 5 13.744 -2.643 -5.584 1.00 0.00 C ATOM 85 CG ARG A 5 14.232 -3.623 -4.493 1.00 0.00 C ATOM 86 CD ARG A 5 14.653 -4.972 -5.101 1.00 0.00 C ATOM 87 NE ARG A 5 15.028 -5.915 -4.013 1.00 0.00 N ATOM 88 CZ ARG A 5 15.776 -7.009 -4.163 1.00 0.00 C ATOM 89 NH1 ARG A 5 16.320 -7.370 -5.300 1.00 0.00 N ATOM 90 NH2 ARG A 5 15.981 -7.761 -3.121 1.00 0.00 N ATOM 0 H ARG A 5 12.929 -0.518 -3.190 1.00 0.00 H new ATOM 0 HA ARG A 5 14.421 -0.841 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.827 -3.044 -6.017 1.00 0.00 H new ATOM 0 HB3 ARG A 5 14.489 -2.620 -6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.074 -3.184 -3.958 1.00 0.00 H new ATOM 0 HG3 ARG A 5 13.438 -3.783 -3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.836 -5.388 -5.690 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.495 -4.830 -5.779 1.00 0.00 H new ATOM 0 HE ARG A 5 14.685 -5.708 -3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.181 -6.801 -6.135 1.00 0.00 H new ATOM 0 HH12 ARG A 5 16.882 -8.219 -5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.574 -7.507 -2.221 1.00 0.00 H new ATOM 0 HH22 ARG A 5 16.549 -8.604 -3.204 1.00 0.00 H new ATOM 104 N ASN A 6 13.698 0.940 -6.430 1.00 0.00 N ATOM 105 CA ASN A 6 13.402 1.951 -7.493 1.00 0.00 C ATOM 106 C ASN A 6 11.964 2.558 -7.365 1.00 0.00 C ATOM 107 O ASN A 6 11.053 2.219 -8.127 1.00 0.00 O ATOM 108 CB ASN A 6 13.743 1.469 -8.935 1.00 0.00 C ATOM 109 CG ASN A 6 15.198 1.073 -9.193 1.00 0.00 C ATOM 110 OD1 ASN A 6 16.058 1.905 -9.455 1.00 0.00 O ATOM 111 ND2 ASN A 6 15.520 -0.196 -9.124 1.00 0.00 N ATOM 0 H ASN A 6 14.410 1.248 -5.767 1.00 0.00 H new ATOM 0 HA ASN A 6 14.093 2.774 -7.309 1.00 0.00 H new ATOM 0 HB2 ASN A 6 13.109 0.613 -9.168 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.476 2.263 -9.633 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.484 -0.487 -9.288 1.00 0.00 H new ATOM 0 HD22 ASN A 6 14.807 -0.892 -8.906 1.00 0.00 H new ATOM 118 N ILE A 7 11.773 3.493 -6.413 1.00 0.00 N ATOM 119 CA ILE A 7 10.459 4.191 -6.206 1.00 0.00 C ATOM 120 C ILE A 7 9.941 5.023 -7.438 1.00 0.00 C ATOM 121 O ILE A 7 8.761 4.952 -7.787 1.00 0.00 O ATOM 122 CB ILE A 7 10.496 4.963 -4.833 1.00 0.00 C ATOM 123 CG1 ILE A 7 9.103 5.119 -4.165 1.00 0.00 C ATOM 124 CG2 ILE A 7 11.194 6.347 -4.878 1.00 0.00 C ATOM 125 CD1 ILE A 7 8.555 3.812 -3.568 1.00 0.00 C ATOM 0 H ILE A 7 12.504 3.792 -5.768 1.00 0.00 H new ATOM 0 HA ILE A 7 9.679 3.432 -6.139 1.00 0.00 H new ATOM 0 HB ILE A 7 11.111 4.306 -4.218 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.170 5.869 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.396 5.496 -4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.169 6.800 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.230 6.222 -5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.675 6.994 -5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.579 3.998 -3.119 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.455 3.066 -4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.241 3.445 -2.805 1.00 0.00 H new ATOM 137 N ARG A 8 10.842 5.758 -8.116 1.00 0.00 N ATOM 138 CA ARG A 8 10.569 6.377 -9.443 1.00 0.00 C ATOM 139 C ARG A 8 11.139 5.510 -10.623 1.00 0.00 C ATOM 140 O ARG A 8 11.915 5.999 -11.449 1.00 0.00 O ATOM 141 CB ARG A 8 11.158 7.819 -9.394 1.00 0.00 C ATOM 142 CG ARG A 8 10.449 8.836 -8.450 1.00 0.00 C ATOM 143 CD ARG A 8 11.404 9.762 -7.670 1.00 0.00 C ATOM 144 NE ARG A 8 12.138 10.686 -8.582 1.00 0.00 N ATOM 145 CZ ARG A 8 13.257 11.345 -8.279 1.00 0.00 C ATOM 146 NH1 ARG A 8 13.832 11.300 -7.102 1.00 0.00 N ATOM 147 NH2 ARG A 8 13.811 12.076 -9.203 1.00 0.00 N ATOM 0 H ARG A 8 11.782 5.944 -7.766 1.00 0.00 H new ATOM 0 HA ARG A 8 9.498 6.426 -9.642 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.204 7.749 -9.094 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.143 8.227 -10.405 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.772 9.451 -9.043 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.837 8.284 -7.737 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.836 10.342 -6.943 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.119 9.160 -7.109 1.00 0.00 H new ATOM 0 HE ARG A 8 11.752 10.826 -9.516 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.423 10.737 -6.356 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.688 11.828 -6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.388 12.133 -10.130 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.668 12.591 -9.000 1.00 0.00 H new