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+ 148:sc= 0.297 (180deg=0.0571) 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 3.728 -3.261 0.983 1.00 0.00 N ATOM 2 CA PHE A 1 4.777 -2.326 0.478 1.00 0.00 C ATOM 3 C PHE A 1 4.079 -1.040 -0.058 1.00 0.00 C ATOM 4 O PHE A 1 4.093 -0.002 0.606 1.00 0.00 O ATOM 5 CB PHE A 1 5.778 -2.999 -0.524 1.00 0.00 C ATOM 6 CG PHE A 1 6.200 -4.457 -0.259 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.953 -4.794 0.869 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.755 -5.469 -1.117 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.251 -6.128 1.139 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.058 -6.800 -0.849 1.00 0.00 C ATOM 11 CZ PHE A 1 6.806 -7.130 0.278 1.00 0.00 C ATOM 0 H1 PHE A 1 4.038 -4.243 0.836 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.574 -3.095 1.998 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.840 -3.098 0.467 1.00 0.00 H new ATOM 0 HA PHE A 1 5.430 -2.033 1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.334 -2.956 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.682 -2.390 -0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.305 -4.018 1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.174 -5.216 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.827 -6.386 2.016 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.713 -7.577 -1.515 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.042 -8.163 0.485 1.00 0.00 H new ATOM 21 N GLN A 2 3.460 -1.124 -1.251 1.00 0.00 N ATOM 22 CA GLN A 2 2.665 -0.001 -1.869 1.00 0.00 C ATOM 23 C GLN A 2 1.404 -0.450 -2.707 1.00 0.00 C ATOM 24 O GLN A 2 0.922 0.238 -3.611 1.00 0.00 O ATOM 25 CB GLN A 2 3.577 0.894 -2.744 1.00 0.00 C ATOM 26 CG GLN A 2 4.757 1.583 -2.024 1.00 0.00 C ATOM 27 CD GLN A 2 5.532 2.592 -2.875 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.182 3.762 -2.975 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.608 2.190 -3.510 1.00 0.00 N ATOM 0 H GLN A 2 3.486 -1.965 -1.828 1.00 0.00 H new ATOM 0 HA GLN A 2 2.272 0.557 -1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.979 0.284 -3.553 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.959 1.666 -3.203 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.376 2.093 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.449 0.816 -1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.911 1.219 -3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.141 2.849 -4.078 1.00 0.00 H new ATOM 38 N TRP A 3 0.837 -1.594 -2.334 1.00 0.00 N ATOM 39 CA TRP A 3 -0.521 -2.050 -2.720 1.00 0.00 C ATOM 40 C TRP A 3 -1.739 -1.114 -2.372 1.00 0.00 C ATOM 41 O TRP A 3 -1.605 -0.067 -1.732 1.00 0.00 O ATOM 42 CB TRP A 3 -0.630 -3.461 -2.058 1.00 0.00 C ATOM 43 CG TRP A 3 -1.038 -3.577 -0.563 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.908 -4.599 -0.124 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.858 -2.741 0.554 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.349 -4.392 1.187 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.696 -3.243 1.585 1.00 0.00 C ATOM 48 CE3 TRP A 3 -0.057 -1.575 0.801 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.773 -2.586 2.828 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -0.140 -0.965 2.053 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.990 -1.456 3.046 1.00 0.00 C ATOM 0 H TRP A 3 1.318 -2.263 -1.732 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.608 -2.048 -3.807 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.349 -4.039 -2.638 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.337 -3.950 -2.171 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.199 -5.443 -0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.003 -4.960 1.725 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.594 -1.180 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.431 -2.954 3.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.466 -0.095 2.258 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.041 -0.951 3.999 1.00 0.00 H new ATOM 62 N GLN A 4 -2.952 -1.573 -2.727 1.00 0.00 N ATOM 63 CA GLN A 4 -4.223 -1.008 -2.197 1.00 0.00 C ATOM 64 C GLN A 4 -4.579 -1.547 -0.770 1.00 0.00 C ATOM 65 O GLN A 4 -4.078 -1.020 0.227 1.00 0.00 O ATOM 66 CB GLN A 4 -5.309 -1.207 -3.303 1.00 0.00 C ATOM 67 CG GLN A 4 -5.386 -0.049 -4.326 1.00 0.00 C ATOM 68 CD GLN A 4 -6.546 0.947 -4.151 1.00 0.00 C ATOM 69 OE1 GLN A 4 -7.304 1.221 -5.073 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.745 1.512 -2.979 1.00 0.00 N ATOM 0 H GLN A 4 -3.088 -2.341 -3.385 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.137 0.062 -2.005 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.104 -2.136 -3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.282 -1.321 -2.826 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.450 0.507 -4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.455 -0.480 -5.325 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.125 1.298 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.519 2.164 -2.852 1.00 0.00 H new ATOM 79 N ARG A 5 -5.483 -2.538 -0.653 1.00 0.00 N ATOM 80 CA ARG A 5 -6.043 -2.978 0.657 1.00 0.00 C ATOM 81 C ARG A 5 -6.463 -4.487 0.631 1.00 0.00 C ATOM 82 O ARG A 5 -7.638 -4.850 0.734 1.00 0.00 O ATOM 83 CB ARG A 5 -7.172 -1.984 1.059 1.00 0.00 C ATOM 84 CG ARG A 5 -7.865 -2.275 2.415 1.00 0.00 C ATOM 85 CD ARG A 5 -7.861 -1.120 3.437 1.00 0.00 C ATOM 86 NE ARG A 5 -6.543 -0.997 4.129 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.199 -1.608 5.266 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.978 -2.449 5.901 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.027 -1.358 5.771 1.00 0.00 N ATOM 0 H ARG A 5 -5.849 -3.058 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.285 -2.941 1.439 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.752 -0.979 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.930 -1.986 0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.900 -2.557 2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.380 -3.139 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.094 -0.184 2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.645 -1.285 4.176 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.844 -0.394 3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.903 -2.668 5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.660 -2.885 6.766 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.396 -0.709 5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.738 -1.811 6.638 1.00 0.00 H new ATOM 103 N ASN A 6 -5.457 -5.365 0.563 1.00 0.00 N ATOM 104 CA ASN A 6 -5.608 -6.830 0.781 1.00 0.00 C ATOM 105 C ASN A 6 -4.202 -7.402 1.159 1.00 0.00 C ATOM 106 O ASN A 6 -3.476 -7.906 0.297 1.00 0.00 O ATOM 107 CB ASN A 6 -6.254 -7.505 -0.465 1.00 0.00 C ATOM 108 CG ASN A 6 -6.671 -8.962 -0.245 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.732 -9.265 0.287 1.00 0.00 O ATOM 110 ND2 ASN A 6 -5.845 -9.913 -0.604 1.00 0.00 N ATOM 0 H ASN A 6 -4.498 -5.087 0.353 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.291 -7.046 1.603 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.130 -6.929 -0.763 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.548 -7.462 -1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.089 -10.890 -0.439 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.958 -9.677 -1.048 1.00 0.00 H new ATOM 117 N ILE A 7 -3.805 -7.301 2.444 1.00 0.00 N ATOM 118 CA ILE A 7 -2.472 -7.790 2.934 1.00 0.00 C ATOM 119 C ILE A 7 -2.591 -9.256 3.467 1.00 0.00 C ATOM 120 O ILE A 7 -2.036 -10.206 2.912 1.00 0.00 O ATOM 121 CB ILE A 7 -1.739 -6.854 3.992 1.00 0.00 C ATOM 122 CG1 ILE A 7 -2.583 -5.703 4.613 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.370 -6.398 3.454 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.893 -4.791 5.646 1.00 0.00 C ATOM 0 H ILE A 7 -4.382 -6.885 3.175 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.824 -7.760 2.058 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.578 -7.488 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.945 -5.075 3.799 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.458 -6.146 5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.116 -5.759 4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.254 -7.271 3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.510 -5.841 2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.598 -4.036 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.556 -5.390 6.492 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.036 -4.302 5.184 1.00 0.00 H new ATOM 136 N ARG A 8 -3.298 -9.386 4.596 1.00 0.00 N ATOM 137 CA ARG A 8 -3.372 -10.613 5.419 1.00 0.00 C ATOM 138 C ARG A 8 -4.680 -11.390 5.101 1.00 0.00 C ATOM 139 O ARG A 8 -5.747 -11.098 5.656 1.00 0.00 O ATOM 140 CB ARG A 8 -3.178 -10.246 6.920 1.00 0.00 C ATOM 141 CG ARG A 8 -3.918 -8.998 7.505 1.00 0.00 C ATOM 142 CD ARG A 8 -3.196 -8.299 8.673 1.00 0.00 C ATOM 143 NE ARG A 8 -1.860 -7.808 8.228 1.00 0.00 N ATOM 144 CZ ARG A 8 -1.049 -7.016 8.933 1.00 0.00 C ATOM 145 NH1 ARG A 8 -1.365 -6.504 10.096 1.00 0.00 N ATOM 146 NH2 ARG A 8 0.121 -6.730 8.440 1.00 0.00 N ATOM 0 H ARG A 8 -3.853 -8.621 4.979 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.562 -11.299 5.173 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.479 -11.112 7.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.111 -10.102 7.087 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.066 -8.274 6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.908 -9.307 7.842 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.797 -7.465 9.035 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.079 -8.993 9.506 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.538 -8.103 7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.275 -6.704 10.511 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.701 -5.905 10.587 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.399 -7.109 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.759 -6.127 8.959 1.00 0.00 H new