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) 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) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.306 -3.001 -1.339 1.00 0.00 N ATOM 2 CA PHE A 1 0.640 -2.240 -2.190 1.00 0.00 C ATOM 3 C PHE A 1 2.112 -2.397 -1.691 1.00 0.00 C ATOM 4 O PHE A 1 2.430 -2.053 -0.548 1.00 0.00 O ATOM 5 CB PHE A 1 0.153 -0.766 -2.375 1.00 0.00 C ATOM 6 CG PHE A 1 0.459 0.290 -1.284 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.022 0.119 0.037 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.194 1.435 -1.613 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.344 1.060 1.013 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.498 2.383 -0.638 1.00 0.00 C ATOM 11 CZ PHE A 1 1.080 2.190 0.675 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.274 -2.875 -1.698 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.057 -4.011 -1.360 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.251 -2.652 -0.361 1.00 0.00 H new ATOM 0 HA PHE A 1 0.649 -2.666 -3.193 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.576 -0.399 -3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.929 -0.795 -2.505 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.568 -0.747 0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.528 1.585 -2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.022 0.911 2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.058 3.268 -0.902 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.328 2.919 1.433 1.00 0.00 H new ATOM 22 N GLN A 2 3.020 -2.885 -2.556 1.00 0.00 N ATOM 23 CA GLN A 2 4.481 -2.898 -2.263 1.00 0.00 C ATOM 24 C GLN A 2 5.208 -1.765 -3.052 1.00 0.00 C ATOM 25 O GLN A 2 5.098 -1.668 -4.280 1.00 0.00 O ATOM 26 CB GLN A 2 5.078 -4.316 -2.492 1.00 0.00 C ATOM 27 CG GLN A 2 5.259 -4.801 -3.957 1.00 0.00 C ATOM 28 CD GLN A 2 5.724 -6.256 -4.091 1.00 0.00 C ATOM 29 OE1 GLN A 2 6.621 -6.733 -3.405 1.00 0.00 O ATOM 30 NE2 GLN A 2 5.151 -7.006 -5.001 1.00 0.00 N ATOM 0 H GLN A 2 2.776 -3.277 -3.465 1.00 0.00 H new ATOM 0 HA GLN A 2 4.643 -2.678 -1.208 1.00 0.00 H new ATOM 0 HB2 GLN A 2 6.053 -4.351 -2.005 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.439 -5.035 -1.978 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.312 -4.685 -4.485 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.982 -4.154 -4.454 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.403 -6.624 -5.580 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.453 -7.972 -5.130 1.00 0.00 H new ATOM 39 N TRP A 3 5.983 -0.929 -2.347 1.00 0.00 N ATOM 40 CA TRP A 3 6.886 0.056 -2.994 1.00 0.00 C ATOM 41 C TRP A 3 8.288 -0.579 -3.238 1.00 0.00 C ATOM 42 O TRP A 3 8.971 -1.007 -2.301 1.00 0.00 O ATOM 43 CB TRP A 3 6.932 1.345 -2.127 1.00 0.00 C ATOM 44 CG TRP A 3 5.742 2.326 -2.249 1.00 0.00 C ATOM 45 CD1 TRP A 3 4.680 2.310 -3.193 1.00 0.00 C ATOM 46 CD2 TRP A 3 5.589 3.519 -1.560 1.00 0.00 C ATOM 47 NE1 TRP A 3 3.884 3.466 -3.114 1.00 0.00 N ATOM 48 CE2 TRP A 3 4.463 4.198 -2.094 1.00 0.00 C ATOM 49 CE3 TRP A 3 6.362 4.117 -0.530 1.00 0.00 C ATOM 50 CZ2 TRP A 3 4.092 5.466 -1.591 1.00 0.00 C ATOM 51 CZ3 TRP A 3 5.975 5.369 -0.048 1.00 0.00 C ATOM 52 CH2 TRP A 3 4.856 6.032 -0.568 1.00 0.00 C ATOM 0 H TRP A 3 6.009 -0.909 -1.328 1.00 0.00 H new ATOM 0 HA TRP A 3 6.509 0.340 -3.977 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.016 1.046 -1.082 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.843 1.888 -2.378 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.505 1.504 -3.890 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.069 3.708 -3.678 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.230 3.615 -0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.234 5.987 -1.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.549 5.835 0.740 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.579 6.998 -0.171 1.00 0.00 H new ATOM 63 N GLN A 4 8.707 -0.636 -4.516 1.00 0.00 N ATOM 64 CA GLN A 4 10.006 -1.241 -4.927 1.00 0.00 C ATOM 65 C GLN A 4 11.262 -0.522 -4.324 1.00 0.00 C ATOM 66 O GLN A 4 11.220 0.683 -4.052 1.00 0.00 O ATOM 67 CB GLN A 4 10.037 -1.238 -6.491 1.00 0.00 C ATOM 68 CG GLN A 4 10.735 -2.455 -7.153 1.00 0.00 C ATOM 69 CD GLN A 4 9.882 -3.733 -7.166 1.00 0.00 C ATOM 70 OE1 GLN A 4 8.816 -3.793 -7.768 1.00 0.00 O ATOM 71 NE2 GLN A 4 10.304 -4.795 -6.524 1.00 0.00 N ATOM 0 H GLN A 4 8.163 -0.268 -5.297 1.00 0.00 H new ATOM 0 HA GLN A 4 10.065 -2.254 -4.530 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.011 -1.188 -6.856 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.539 -0.329 -6.824 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.999 -2.196 -8.178 1.00 0.00 H new ATOM 0 HG3 GLN A 4 11.667 -2.658 -6.625 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.188 -4.766 -6.017 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.748 -5.650 -6.532 1.00 0.00 H new ATOM 80 N ARG A 5 12.391 -1.248 -4.168 1.00 0.00 N ATOM 81 CA ARG A 5 13.685 -0.682 -3.649 1.00 0.00 C ATOM 82 C ARG A 5 14.130 0.747 -4.143 1.00 0.00 C ATOM 83 O ARG A 5 14.580 1.580 -3.356 1.00 0.00 O ATOM 84 CB ARG A 5 14.799 -1.761 -3.833 1.00 0.00 C ATOM 85 CG ARG A 5 15.355 -1.956 -5.272 1.00 0.00 C ATOM 86 CD ARG A 5 16.428 -3.050 -5.402 1.00 0.00 C ATOM 87 NE ARG A 5 17.167 -2.836 -6.680 1.00 0.00 N ATOM 88 CZ ARG A 5 18.330 -3.398 -7.004 1.00 0.00 C ATOM 89 NH1 ARG A 5 18.876 -4.374 -6.323 1.00 0.00 N ATOM 90 NH2 ARG A 5 18.957 -2.954 -8.056 1.00 0.00 N ATOM 0 H ARG A 5 12.445 -2.241 -4.394 1.00 0.00 H new ATOM 0 HA ARG A 5 13.501 -0.465 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 5 15.632 -1.504 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 5 14.406 -2.717 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.526 -2.198 -5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.775 -1.011 -5.616 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.114 -3.010 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.966 -4.037 -5.392 1.00 0.00 H new ATOM 0 HE ARG A 5 16.746 -2.206 -7.363 1.00 0.00 H new ATOM 0 HH11 ARG A 5 18.407 -4.743 -5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 5 19.770 -4.765 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 5 18.555 -2.195 -8.607 1.00 0.00 H new ATOM 0 HH22 ARG A 5 19.850 -3.365 -8.329 1.00 0.00 H new ATOM 104 N ASN A 6 13.974 1.003 -5.450 1.00 0.00 N ATOM 105 CA ASN A 6 13.884 2.366 -6.019 1.00 0.00 C ATOM 106 C ASN A 6 12.630 2.333 -6.945 1.00 0.00 C ATOM 107 O ASN A 6 12.619 1.625 -7.959 1.00 0.00 O ATOM 108 CB ASN A 6 15.167 2.713 -6.827 1.00 0.00 C ATOM 109 CG ASN A 6 16.370 3.218 -6.026 1.00 0.00 C ATOM 110 OD1 ASN A 6 16.715 4.393 -6.057 1.00 0.00 O ATOM 111 ND2 ASN A 6 17.059 2.366 -5.309 1.00 0.00 N ATOM 0 H ASN A 6 13.906 0.267 -6.153 1.00 0.00 H new ATOM 0 HA ASN A 6 13.798 3.129 -5.246 1.00 0.00 H new ATOM 0 HB2 ASN A 6 15.474 1.823 -7.377 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.909 3.471 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 6 17.874 2.683 -4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.781 1.385 -5.276 1.00 0.00 H new ATOM 118 N ILE A 7 11.585 3.115 -6.621 1.00 0.00 N ATOM 119 CA ILE A 7 10.412 3.317 -7.536 1.00 0.00 C ATOM 120 C ILE A 7 10.878 4.032 -8.856 1.00 0.00 C ATOM 121 O ILE A 7 10.984 3.378 -9.896 1.00 0.00 O ATOM 122 CB ILE A 7 9.217 4.032 -6.794 1.00 0.00 C ATOM 123 CG1 ILE A 7 8.637 3.264 -5.569 1.00 0.00 C ATOM 124 CG2 ILE A 7 8.024 4.381 -7.733 1.00 0.00 C ATOM 125 CD1 ILE A 7 8.132 4.221 -4.473 1.00 0.00 C ATOM 0 H ILE A 7 11.514 3.622 -5.739 1.00 0.00 H new ATOM 0 HA ILE A 7 10.011 2.349 -7.836 1.00 0.00 H new ATOM 0 HB ILE A 7 9.697 4.942 -6.433 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.818 2.624 -5.897 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.405 2.611 -5.154 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.239 4.870 -7.157 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.366 5.051 -8.522 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.632 3.467 -8.178 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.736 3.642 -3.638 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.957 4.843 -4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.345 4.856 -4.879 1.00 0.00 H new ATOM 137 N ARG A 8 11.137 5.357 -8.811 1.00 0.00 N ATOM 138 CA ARG A 8 11.482 6.201 -9.996 1.00 0.00 C ATOM 139 C ARG A 8 10.674 5.934 -11.321 1.00 0.00 C ATOM 140 O ARG A 8 11.245 5.635 -12.373 1.00 0.00 O ATOM 141 CB ARG A 8 13.031 6.222 -10.159 1.00 0.00 C ATOM 142 CG ARG A 8 13.557 7.511 -10.832 1.00 0.00 C ATOM 143 CD ARG A 8 15.057 7.448 -11.173 1.00 0.00 C ATOM 144 NE ARG A 8 15.531 8.773 -11.672 1.00 0.00 N ATOM 145 CZ ARG A 8 16.015 9.762 -10.916 1.00 0.00 C ATOM 146 NH1 ARG A 8 16.156 9.682 -9.616 1.00 0.00 N ATOM 147 NH2 ARG A 8 16.361 10.873 -11.501 1.00 0.00 N ATOM 0 H ARG A 8 11.114 5.887 -7.940 1.00 0.00 H new ATOM 0 HA ARG A 8 11.131 7.210 -9.781 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.494 6.118 -9.178 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.339 5.360 -10.750 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.991 7.693 -11.745 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.377 8.358 -10.170 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.626 7.160 -10.289 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.233 6.683 -11.929 1.00 0.00 H new ATOM 0 HE ARG A 8 15.481 8.937 -12.677 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.889 8.828 -9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.532 10.473 -9.094 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.259 10.971 -12.511 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.734 11.645 -10.949 1.00 0.00 H new