USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 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+ -135:sc= 0.0633 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 4 GLN : amide:sc= 0.504 K(o=0.5,f=-2.8!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.057 -0.198 0.049 1.00 0.00 N ATOM 2 CA PHE A 1 1.984 0.032 -1.086 1.00 0.00 C ATOM 3 C PHE A 1 3.289 -0.809 -0.924 1.00 0.00 C ATOM 4 O PHE A 1 4.165 -0.471 -0.120 1.00 0.00 O ATOM 5 CB PHE A 1 2.197 1.558 -1.329 1.00 0.00 C ATOM 6 CG PHE A 1 2.925 2.401 -0.255 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.211 2.986 0.795 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.309 2.601 -0.331 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.870 3.749 1.758 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.967 3.365 0.627 1.00 0.00 C ATOM 11 CZ PHE A 1 4.249 3.938 1.671 1.00 0.00 C ATOM 0 H1 PHE A 1 0.092 -0.334 -0.313 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.353 -1.047 0.572 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.076 0.625 0.685 1.00 0.00 H new ATOM 0 HA PHE A 1 1.534 -0.336 -2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.750 1.667 -2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.215 2.005 -1.486 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.142 2.846 0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.870 2.158 -1.141 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.313 4.193 2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.035 3.513 0.560 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.760 4.530 2.416 1.00 0.00 H new ATOM 22 N GLN A 2 3.452 -1.904 -1.697 1.00 0.00 N ATOM 23 CA GLN A 2 4.681 -2.749 -1.621 1.00 0.00 C ATOM 24 C GLN A 2 5.782 -2.228 -2.606 1.00 0.00 C ATOM 25 O GLN A 2 5.930 -2.712 -3.733 1.00 0.00 O ATOM 26 CB GLN A 2 4.306 -4.253 -1.795 1.00 0.00 C ATOM 27 CG GLN A 2 5.133 -5.194 -0.879 1.00 0.00 C ATOM 28 CD GLN A 2 4.960 -6.701 -1.116 1.00 0.00 C ATOM 29 OE1 GLN A 2 4.471 -7.179 -2.134 1.00 0.00 O ATOM 30 NE2 GLN A 2 5.393 -7.511 -0.179 1.00 0.00 N ATOM 0 H GLN A 2 2.762 -2.227 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 2 5.132 -2.667 -0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.246 -4.385 -1.579 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.458 -4.542 -2.835 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.188 -4.948 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.872 -4.979 0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.803 -7.131 0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.320 -8.521 -0.304 1.00 0.00 H new ATOM 39 N TRP A 3 6.548 -1.211 -2.171 1.00 0.00 N ATOM 40 CA TRP A 3 7.584 -0.558 -3.017 1.00 0.00 C ATOM 41 C TRP A 3 8.943 -1.327 -2.992 1.00 0.00 C ATOM 42 O TRP A 3 9.564 -1.506 -1.938 1.00 0.00 O ATOM 43 CB TRP A 3 7.747 0.926 -2.575 1.00 0.00 C ATOM 44 CG TRP A 3 6.878 1.965 -3.311 1.00 0.00 C ATOM 45 CD1 TRP A 3 5.519 1.851 -3.690 1.00 0.00 C ATOM 46 CD2 TRP A 3 7.263 3.230 -3.724 1.00 0.00 C ATOM 47 NE1 TRP A 3 5.046 3.023 -4.314 1.00 0.00 N ATOM 48 CE2 TRP A 3 6.146 3.864 -4.323 1.00 0.00 C ATOM 49 CE3 TRP A 3 8.508 3.903 -3.642 1.00 0.00 C ATOM 50 CZ2 TRP A 3 6.266 5.176 -4.838 1.00 0.00 C ATOM 51 CZ3 TRP A 3 8.605 5.198 -4.153 1.00 0.00 C ATOM 52 CH2 TRP A 3 7.500 5.826 -4.742 1.00 0.00 C ATOM 0 H TRP A 3 6.474 -0.816 -1.234 1.00 0.00 H new ATOM 0 HA TRP A 3 7.251 -0.584 -4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.526 0.990 -1.510 1.00 0.00 H new ATOM 0 HB3 TRP A 3 8.793 1.206 -2.701 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.916 0.971 -3.521 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.110 3.209 -4.675 1.00 0.00 H new ATOM 0 HE3 TRP A 3 9.365 3.423 -3.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.420 5.666 -5.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.546 5.724 -4.093 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.603 6.829 -5.128 1.00 0.00 H new ATOM 63 N GLN A 4 9.435 -1.727 -4.179 1.00 0.00 N ATOM 64 CA GLN A 4 10.711 -2.486 -4.317 1.00 0.00 C ATOM 65 C GLN A 4 11.982 -1.566 -4.296 1.00 0.00 C ATOM 66 O GLN A 4 12.652 -1.358 -5.311 1.00 0.00 O ATOM 67 CB GLN A 4 10.582 -3.420 -5.570 1.00 0.00 C ATOM 68 CG GLN A 4 10.527 -4.938 -5.253 1.00 0.00 C ATOM 69 CD GLN A 4 11.869 -5.566 -4.843 1.00 0.00 C ATOM 70 OE1 GLN A 4 12.439 -5.276 -3.791 1.00 0.00 O ATOM 71 NE2 GLN A 4 12.402 -6.458 -5.647 1.00 0.00 N ATOM 0 H GLN A 4 8.971 -1.540 -5.068 1.00 0.00 H new ATOM 0 HA GLN A 4 10.873 -3.116 -3.443 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.680 -3.146 -6.118 1.00 0.00 H new ATOM 0 HB3 GLN A 4 11.427 -3.233 -6.233 1.00 0.00 H new ATOM 0 HG2 GLN A 4 9.807 -5.100 -4.451 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.150 -5.464 -6.131 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.934 -6.702 -6.520 1.00 0.00 H new ATOM 0 HE22 GLN A 4 13.284 -6.906 -5.398 1.00 0.00 H new ATOM 80 N ARG A 5 12.315 -1.030 -3.101 1.00 0.00 N ATOM 81 CA ARG A 5 13.520 -0.171 -2.858 1.00 0.00 C ATOM 82 C ARG A 5 13.584 1.139 -3.723 1.00 0.00 C ATOM 83 O ARG A 5 14.550 1.362 -4.457 1.00 0.00 O ATOM 84 CB ARG A 5 14.845 -1.006 -2.882 1.00 0.00 C ATOM 85 CG ARG A 5 15.115 -1.977 -1.705 1.00 0.00 C ATOM 86 CD ARG A 5 14.349 -3.310 -1.785 1.00 0.00 C ATOM 87 NE ARG A 5 14.670 -4.141 -0.596 1.00 0.00 N ATOM 88 CZ ARG A 5 14.002 -5.233 -0.224 1.00 0.00 C ATOM 89 NH1 ARG A 5 13.044 -5.780 -0.935 1.00 0.00 N ATOM 90 NH2 ARG A 5 14.323 -5.790 0.909 1.00 0.00 N ATOM 0 H ARG A 5 11.755 -1.177 -2.261 1.00 0.00 H new ATOM 0 HA ARG A 5 13.404 0.208 -1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.856 -1.588 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 5 15.679 -0.307 -2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.183 -2.189 -1.664 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.853 -1.478 -0.772 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.276 -3.122 -1.831 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.619 -3.842 -2.697 1.00 0.00 H new ATOM 0 HE ARG A 5 15.462 -3.854 -0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.773 -5.368 -1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.571 -6.617 -0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.066 -5.389 1.482 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.832 -6.627 1.223 1.00 0.00 H new ATOM 104 N ASN A 6 12.554 2.011 -3.624 1.00 0.00 N ATOM 105 CA ASN A 6 12.355 3.176 -4.543 1.00 0.00 C ATOM 106 C ASN A 6 12.172 2.744 -6.036 1.00 0.00 C ATOM 107 O ASN A 6 13.156 2.589 -6.763 1.00 0.00 O ATOM 108 CB ASN A 6 13.421 4.295 -4.353 1.00 0.00 C ATOM 109 CG ASN A 6 13.256 5.168 -3.107 1.00 0.00 C ATOM 110 OD1 ASN A 6 12.683 6.250 -3.153 1.00 0.00 O ATOM 111 ND2 ASN A 6 13.742 4.741 -1.968 1.00 0.00 N ATOM 0 H ASN A 6 11.832 1.934 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 6 11.409 3.629 -4.248 1.00 0.00 H new ATOM 0 HB2 ASN A 6 14.406 3.830 -4.320 1.00 0.00 H new ATOM 0 HB3 ASN A 6 13.403 4.941 -5.231 1.00 0.00 H new ATOM 0 HD21 ASN A 6 13.642 5.308 -1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 6 14.220 3.841 -1.923 1.00 0.00 H new ATOM 118 N ILE A 7 10.916 2.571 -6.499 1.00 0.00 N ATOM 119 CA ILE A 7 10.615 2.071 -7.884 1.00 0.00 C ATOM 120 C ILE A 7 11.227 2.986 -9.006 1.00 0.00 C ATOM 121 O ILE A 7 12.056 2.510 -9.784 1.00 0.00 O ATOM 122 CB ILE A 7 9.071 1.785 -8.048 1.00 0.00 C ATOM 123 CG1 ILE A 7 8.514 0.703 -7.070 1.00 0.00 C ATOM 124 CG2 ILE A 7 8.673 1.372 -9.495 1.00 0.00 C ATOM 125 CD1 ILE A 7 7.003 0.830 -6.810 1.00 0.00 C ATOM 0 H ILE A 7 10.084 2.767 -5.943 1.00 0.00 H new ATOM 0 HA ILE A 7 11.121 1.115 -8.019 1.00 0.00 H new ATOM 0 HB ILE A 7 8.619 2.746 -7.802 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.722 -0.286 -7.478 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.045 0.775 -6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.599 1.190 -9.539 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.934 2.173 -10.187 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.207 0.463 -9.774 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.685 0.047 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.790 1.805 -6.373 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.462 0.728 -7.751 1.00 0.00 H new ATOM 137 N ARG A 8 10.814 4.271 -9.089 1.00 0.00 N ATOM 138 CA ARG A 8 11.372 5.276 -10.053 1.00 0.00 C ATOM 139 C ARG A 8 11.531 4.844 -11.566 1.00 0.00 C ATOM 140 O ARG A 8 12.510 5.179 -12.238 1.00 0.00 O ATOM 141 CB ARG A 8 12.614 5.934 -9.371 1.00 0.00 C ATOM 142 CG ARG A 8 13.090 7.257 -10.018 1.00 0.00 C ATOM 143 CD ARG A 8 14.180 7.989 -9.216 1.00 0.00 C ATOM 144 NE ARG A 8 14.616 9.166 -10.019 1.00 0.00 N ATOM 145 CZ ARG A 8 15.201 10.265 -9.546 1.00 0.00 C ATOM 146 NH1 ARG A 8 15.501 10.445 -8.284 1.00 0.00 N ATOM 147 NH2 ARG A 8 15.488 11.215 -10.389 1.00 0.00 N ATOM 0 H ARG A 8 10.081 4.653 -8.491 1.00 0.00 H new ATOM 0 HA ARG A 8 10.610 6.035 -10.231 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.377 6.124 -8.324 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.439 5.222 -9.387 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.470 7.045 -11.018 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.233 7.920 -10.137 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.794 8.308 -8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.022 7.325 -9.021 1.00 0.00 H new ATOM 0 HE ARG A 8 14.451 9.126 -11.025 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.286 9.719 -7.600 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.949 11.311 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.264 11.104 -11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.936 12.070 -10.060 1.00 0.00 H new