USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -1.61! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.32! C(o=-3.6!,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -5.972 -0.975 -3.200 1.00 0.00 N ATOM 11 CA ASN A 2 -5.443 -0.999 -1.818 1.00 0.00 C ATOM 12 C ASN A 2 -4.307 0.001 -1.689 1.00 0.00 C ATOM 13 O ASN A 2 -3.143 -0.348 -1.721 1.00 0.00 O ATOM 14 CB ASN A 2 -4.934 -2.420 -1.572 1.00 0.00 C ATOM 15 CG ASN A 2 -6.087 -3.294 -1.083 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.786 -3.901 -1.871 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.315 -3.386 0.198 1.00 0.00 N ATOM 0 HA ASN A 2 -6.208 -0.730 -1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.515 -2.832 -2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.133 -2.408 -0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.080 -3.968 0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.728 -2.876 0.858 1.00 0.00 H new ATOM 24 N LEU A 3 -4.640 1.235 -1.481 1.00 0.00 N ATOM 25 CA LEU A 3 -3.580 2.267 -1.273 1.00 0.00 C ATOM 26 C LEU A 3 -2.682 1.690 -0.199 1.00 0.00 C ATOM 27 O LEU A 3 -1.486 1.894 -0.151 1.00 0.00 O ATOM 28 CB LEU A 3 -4.308 3.520 -0.779 1.00 0.00 C ATOM 29 CG LEU A 3 -4.438 4.522 -1.927 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.918 4.776 -2.218 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.763 5.837 -1.533 1.00 0.00 C ATOM 0 H LEU A 3 -5.598 1.582 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.994 2.518 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.295 3.254 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.760 3.969 0.049 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.957 4.118 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.011 5.490 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.400 3.839 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.400 5.180 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.855 6.552 -2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.244 6.240 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.708 5.657 -1.325 1.00 0.00 H new ATOM 43 N TRP A 4 -3.305 0.893 0.614 1.00 0.00 N ATOM 44 CA TRP A 4 -2.629 0.151 1.682 1.00 0.00 C ATOM 45 C TRP A 4 -1.226 -0.233 1.257 1.00 0.00 C ATOM 46 O TRP A 4 -0.230 0.254 1.755 1.00 0.00 O ATOM 47 CB TRP A 4 -3.475 -1.109 1.699 1.00 0.00 C ATOM 48 CG TRP A 4 -4.264 -1.180 2.913 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.934 -1.800 4.037 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.547 -0.619 3.089 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.972 -1.629 4.946 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.004 -0.890 4.384 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.324 0.106 2.217 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.252 -0.432 4.813 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.584 0.578 2.620 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.048 0.309 3.924 1.00 0.00 C ATOM 0 H TRP A 4 -4.310 0.724 0.570 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.542 0.695 2.622 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.133 -1.123 0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.832 -1.986 1.626 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.018 -2.344 4.216 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.975 -1.997 5.897 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.965 0.313 1.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.600 -0.644 5.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.195 1.145 1.933 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.015 0.673 4.239 1.00 0.00 H new ATOM 67 N ALA A 5 -1.177 -1.134 0.329 1.00 0.00 N ATOM 68 CA ALA A 5 0.101 -1.639 -0.197 1.00 0.00 C ATOM 69 C ALA A 5 1.061 -0.488 -0.507 1.00 0.00 C ATOM 70 O ALA A 5 2.262 -0.666 -0.552 1.00 0.00 O ATOM 71 CB ALA A 5 -0.333 -2.359 -1.466 1.00 0.00 C ATOM 0 H ALA A 5 -2.002 -1.554 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 5 0.642 -2.278 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.540 -2.786 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.032 -3.156 -1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.819 -1.651 -2.138 1.00 0.00 H new ATOM 77 N THR A 6 0.547 0.692 -0.708 1.00 0.00 N ATOM 78 CA THR A 6 1.428 1.847 -0.998 1.00 0.00 C ATOM 79 C THR A 6 2.125 2.279 0.288 1.00 0.00 C ATOM 80 O THR A 6 3.032 3.088 0.278 1.00 0.00 O ATOM 81 CB THR A 6 0.483 2.940 -1.484 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.564 2.355 -2.246 1.00 0.00 O ATOM 83 CG2 THR A 6 1.253 3.933 -2.349 1.00 0.00 C ATOM 0 H THR A 6 -0.451 0.903 -0.683 1.00 0.00 H new ATOM 0 HA THR A 6 2.201 1.622 -1.733 1.00 0.00 H new ATOM 0 HB THR A 6 0.059 3.462 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.978 3.039 -2.812 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.577 4.714 -2.696 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.055 4.382 -1.762 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.679 3.414 -3.208 1.00 0.00 H new ATOM 91 N GLY A 7 1.702 1.741 1.398 1.00 0.00 N ATOM 92 CA GLY A 7 2.334 2.114 2.687 1.00 0.00 C ATOM 93 C GLY A 7 3.111 0.917 3.234 1.00 0.00 C ATOM 94 O GLY A 7 3.876 1.033 4.170 1.00 0.00 O ATOM 0 H GLY A 7 0.946 1.060 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.003 2.962 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.572 2.425 3.402 1.00 0.00 H new ATOM 98 N HIS A 8 2.917 -0.236 2.653 1.00 0.00 N ATOM 99 CA HIS A 8 3.643 -1.446 3.136 1.00 0.00 C ATOM 100 C HIS A 8 4.973 -1.596 2.394 1.00 0.00 C ATOM 101 O HIS A 8 5.970 -1.998 2.959 1.00 0.00 O ATOM 102 CB HIS A 8 2.716 -2.619 2.819 1.00 0.00 C ATOM 103 CG HIS A 8 3.472 -3.910 2.960 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.586 -4.396 2.321 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.093 -4.894 3.861 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.896 -5.659 2.816 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.965 -5.912 3.740 1.00 0.00 N flip ATOM 0 H HIS A 8 2.288 -0.393 1.866 1.00 0.00 H new ATOM 0 HA HIS A 8 3.878 -1.389 4.199 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.860 -2.612 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.325 -2.523 1.806 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.251 -4.851 4.537 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.714 -6.298 2.517 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.920 -6.772 4.287 1.00 0.00 H new ATOM 115 N PHE A 9 4.992 -1.274 1.131 1.00 0.00 N ATOM 116 CA PHE A 9 6.255 -1.396 0.349 1.00 0.00 C ATOM 117 C PHE A 9 6.987 -0.053 0.315 1.00 0.00 C ATOM 118 O PHE A 9 8.200 0.006 0.316 1.00 0.00 O ATOM 119 CB PHE A 9 5.811 -1.801 -1.057 1.00 0.00 C ATOM 120 CG PHE A 9 5.561 -3.289 -1.097 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.520 -4.174 -0.588 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.370 -3.785 -1.640 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.288 -5.554 -0.625 1.00 0.00 C ATOM 124 CE2 PHE A 9 4.138 -5.164 -1.677 1.00 0.00 C ATOM 125 CZ PHE A 9 5.097 -6.049 -1.170 1.00 0.00 C ATOM 0 H PHE A 9 4.188 -0.931 0.606 1.00 0.00 H new ATOM 0 HA PHE A 9 6.943 -2.121 0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.905 -1.262 -1.333 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.577 -1.531 -1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.438 -3.792 -0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.630 -3.103 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.027 -6.237 -0.233 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.219 -5.546 -2.097 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.918 -7.114 -1.199 1.00 0.00 H new