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+ 143:sc= 0.313 (180deg=0.0594) 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 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.283 1.320 0.149 1.00 0.00 N ATOM 2 CA PHE A 1 1.196 2.025 -0.811 1.00 0.00 C ATOM 3 C PHE A 1 1.917 0.984 -1.714 1.00 0.00 C ATOM 4 O PHE A 1 1.763 0.998 -2.936 1.00 0.00 O ATOM 5 CB PHE A 1 2.180 2.994 -0.075 1.00 0.00 C ATOM 6 CG PHE A 1 1.569 3.871 1.034 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.649 4.877 0.723 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.804 3.542 2.373 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.037 5.534 1.740 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.119 4.201 3.388 1.00 0.00 C ATOM 11 CZ PHE A 1 0.197 5.198 3.072 1.00 0.00 C ATOM 0 H1 PHE A 1 0.297 1.811 1.066 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.686 1.321 -0.229 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.604 0.339 0.277 1.00 0.00 H new ATOM 0 HA PHE A 1 0.600 2.665 -1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.983 2.400 0.361 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.635 3.649 -0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.471 5.145 -0.308 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.521 2.773 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.752 6.306 1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.301 3.941 4.420 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.336 5.710 3.860 1.00 0.00 H new ATOM 21 N GLN A 2 2.666 0.053 -1.096 1.00 0.00 N ATOM 22 CA GLN A 2 3.161 -1.186 -1.770 1.00 0.00 C ATOM 23 C GLN A 2 2.112 -2.298 -2.153 1.00 0.00 C ATOM 24 O GLN A 2 2.468 -3.213 -2.900 1.00 0.00 O ATOM 25 CB GLN A 2 4.344 -1.744 -0.925 1.00 0.00 C ATOM 26 CG GLN A 2 4.013 -2.311 0.486 1.00 0.00 C ATOM 27 CD GLN A 2 5.234 -2.734 1.307 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.813 -1.952 2.052 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.663 -3.970 1.218 1.00 0.00 N ATOM 0 H GLN A 2 2.950 0.127 -0.119 1.00 0.00 H new ATOM 0 HA GLN A 2 3.476 -0.874 -2.766 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.826 -2.534 -1.501 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.077 -0.946 -0.804 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.459 -1.557 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.353 -3.171 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.190 -4.631 0.602 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.470 -4.271 1.765 1.00 0.00 H new ATOM 38 N TRP A 3 0.860 -2.252 -1.654 1.00 0.00 N ATOM 39 CA TRP A 3 -0.202 -3.247 -1.959 1.00 0.00 C ATOM 40 C TRP A 3 -1.551 -2.567 -2.388 1.00 0.00 C ATOM 41 O TRP A 3 -1.686 -1.341 -2.449 1.00 0.00 O ATOM 42 CB TRP A 3 -0.314 -4.217 -0.738 1.00 0.00 C ATOM 43 CG TRP A 3 -1.104 -3.740 0.501 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.377 -4.236 0.838 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.821 -2.780 1.463 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.923 -3.585 1.955 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.938 -2.694 2.332 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.324 -1.976 1.698 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.913 -1.821 3.441 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.330 -1.128 2.807 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.772 -1.050 3.665 1.00 0.00 C ATOM 0 H TRP A 3 0.549 -1.516 -1.020 1.00 0.00 H new ATOM 0 HA TRP A 3 0.064 -3.839 -2.835 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.771 -5.143 -1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.697 -4.463 -0.414 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.877 -5.027 0.299 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.835 -3.735 2.387 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.174 -2.019 1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.762 -1.751 4.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.201 -0.521 3.006 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.739 -0.383 4.514 1.00 0.00 H new ATOM 62 N GLN A 4 -2.576 -3.399 -2.631 1.00 0.00 N ATOM 63 CA GLN A 4 -3.983 -2.947 -2.809 1.00 0.00 C ATOM 64 C GLN A 4 -4.664 -2.470 -1.471 1.00 0.00 C ATOM 65 O GLN A 4 -4.232 -1.486 -0.871 1.00 0.00 O ATOM 66 CB GLN A 4 -4.669 -4.120 -3.589 1.00 0.00 C ATOM 67 CG GLN A 4 -4.608 -3.987 -5.126 1.00 0.00 C ATOM 68 CD GLN A 4 -5.565 -2.954 -5.748 1.00 0.00 C ATOM 69 OE1 GLN A 4 -5.155 -2.034 -6.445 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.856 -3.040 -5.504 1.00 0.00 N ATOM 0 H GLN A 4 -2.462 -4.409 -2.712 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.075 -2.027 -3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.196 -5.058 -3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.713 -4.181 -3.283 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.588 -3.726 -5.409 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.821 -4.962 -5.565 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.216 -3.799 -4.926 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.496 -2.348 -5.893 1.00 0.00 H new ATOM 79 N ARG A 5 -5.744 -3.120 -1.014 1.00 0.00 N ATOM 80 CA ARG A 5 -6.449 -2.782 0.259 1.00 0.00 C ATOM 81 C ARG A 5 -6.919 -4.107 0.961 1.00 0.00 C ATOM 82 O ARG A 5 -8.105 -4.406 1.126 1.00 0.00 O ATOM 83 CB ARG A 5 -7.515 -1.688 -0.056 1.00 0.00 C ATOM 84 CG ARG A 5 -8.597 -1.475 1.027 1.00 0.00 C ATOM 85 CD ARG A 5 -9.212 -0.066 1.118 1.00 0.00 C ATOM 86 NE ARG A 5 -8.388 0.786 2.022 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.800 1.909 2.615 1.00 0.00 C ATOM 88 NH1 ARG A 5 -9.949 2.484 2.360 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.018 2.467 3.494 1.00 0.00 N ATOM 0 H ARG A 5 -6.167 -3.904 -1.512 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.813 -2.323 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.000 -0.741 -0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.010 -1.948 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.402 -2.188 0.849 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.162 -1.721 1.996 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.263 0.383 0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.234 -0.128 1.493 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.430 0.486 2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.584 2.073 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.209 3.342 2.846 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.116 2.046 3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.308 3.326 3.962 1.00 0.00 H new ATOM 103 N ASN A 6 -5.927 -4.913 1.357 1.00 0.00 N ATOM 104 CA ASN A 6 -6.107 -6.327 1.764 1.00 0.00 C ATOM 105 C ASN A 6 -4.762 -6.848 2.379 1.00 0.00 C ATOM 106 O ASN A 6 -4.051 -7.648 1.766 1.00 0.00 O ATOM 107 CB ASN A 6 -6.651 -7.197 0.582 1.00 0.00 C ATOM 108 CG ASN A 6 -6.015 -7.087 -0.821 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.004 -6.434 -1.062 1.00 0.00 O ATOM 110 ND2 ASN A 6 -6.622 -7.698 -1.811 1.00 0.00 N ATOM 0 H ASN A 6 -4.956 -4.603 1.407 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.872 -6.407 2.536 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.578 -8.240 0.889 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.712 -6.969 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.252 -7.625 -2.759 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.464 -8.246 -1.633 1.00 0.00 H new ATOM 117 N ILE A 7 -4.402 -6.391 3.599 1.00 0.00 N ATOM 118 CA ILE A 7 -3.099 -6.767 4.261 1.00 0.00 C ATOM 119 C ILE A 7 -3.169 -8.181 4.930 1.00 0.00 C ATOM 120 O ILE A 7 -2.375 -9.078 4.642 1.00 0.00 O ATOM 121 CB ILE A 7 -2.487 -5.711 5.277 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.331 -4.438 5.571 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.033 -5.382 4.867 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.780 -3.479 6.644 1.00 0.00 C ATOM 0 H ILE A 7 -4.982 -5.763 4.156 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.402 -6.782 3.423 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.504 -6.207 6.247 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.443 -3.881 4.641 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.329 -4.753 5.876 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.613 -4.657 5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.435 -6.293 4.886 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.025 -4.964 3.860 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.457 -2.632 6.757 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.696 -4.006 7.594 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.797 -3.120 6.341 1.00 0.00 H new ATOM 136 N ARG A 8 -4.144 -8.333 5.843 1.00 0.00 N ATOM 137 CA ARG A 8 -4.537 -9.608 6.496 1.00 0.00 C ATOM 138 C ARG A 8 -4.828 -10.775 5.487 1.00 0.00 C ATOM 139 O ARG A 8 -5.858 -10.795 4.799 1.00 0.00 O ATOM 140 CB ARG A 8 -5.705 -9.394 7.509 1.00 0.00 C ATOM 141 CG ARG A 8 -6.763 -8.271 7.272 1.00 0.00 C ATOM 142 CD ARG A 8 -6.408 -6.847 7.764 1.00 0.00 C ATOM 143 NE ARG A 8 -6.011 -6.836 9.201 1.00 0.00 N ATOM 144 CZ ARG A 8 -6.786 -6.495 10.234 1.00 0.00 C ATOM 145 NH1 ARG A 8 -8.001 -6.023 10.110 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.310 -6.643 11.437 1.00 0.00 N ATOM 0 H ARG A 8 -4.706 -7.544 6.163 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.665 -9.937 7.061 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.247 -10.337 7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.255 -9.212 8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.965 -8.218 6.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.691 -8.574 7.757 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.594 -6.447 7.160 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.265 -6.189 7.619 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.054 -7.116 9.416 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.407 -5.897 9.183 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.541 -5.781 10.941 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.368 -7.011 11.571 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.879 -6.391 12.245 1.00 0.00 H new