USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 3 HIS : no HD1:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0918 X(o=-0.092,f=0) USER MOD Single : A 10 MET CE :methyl 172:sc= 0 (180deg=-0.0296) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.059 8.552 3.162 1.00 74.32 N ATOM 11 CA ASN A 2 -0.908 7.235 3.773 1.00 53.23 C ATOM 12 C ASN A 2 0.173 6.427 3.062 1.00 31.21 C ATOM 13 O ASN A 2 0.787 6.897 2.104 1.00 14.52 O ATOM 14 CB ASN A 2 -2.236 6.477 3.735 1.00 14.44 C ATOM 15 CG ASN A 2 -3.075 6.720 4.974 1.00 32.44 C ATOM 16 OD1 ASN A 2 -3.098 5.899 5.892 1.00 13.30 O ATOM 17 ND2 ASN A 2 -3.771 7.850 5.006 1.00 34.13 N ATOM 0 HA ASN A 2 -0.608 7.375 4.811 1.00 53.23 H new ATOM 0 HB2 ASN A 2 -2.799 6.780 2.853 1.00 14.44 H new ATOM 0 HB3 ASN A 2 -2.039 5.409 3.636 1.00 14.44 H new ATOM 0 HD21 ASN A 2 -4.355 8.067 5.814 1.00 34.13 H new ATOM 0 HD22 ASN A 2 -3.722 8.502 4.223 1.00 34.13 H new ATOM 24 N HIS A 3 0.400 5.206 3.537 1.00 63.24 N ATOM 25 CA HIS A 3 1.407 4.330 2.947 1.00 2.24 C ATOM 26 C HIS A 3 0.857 3.629 1.709 1.00 64.40 C ATOM 27 O HIS A 3 -0.227 3.960 1.226 1.00 63.55 O ATOM 28 CB HIS A 3 1.876 3.293 3.968 1.00 63.32 C ATOM 29 CG HIS A 3 3.372 3.209 4.095 1.00 33.44 C ATOM 30 ND1 HIS A 3 4.104 4.094 4.869 1.00 44.13 N ATOM 31 CD2 HIS A 3 4.247 2.329 3.531 1.00 11.51 C ATOM 32 CE1 HIS A 3 5.377 3.744 4.763 1.00 11.14 C ATOM 33 NE2 HIS A 3 5.514 2.681 3.965 1.00 64.42 N ATOM 0 H HIS A 3 -0.100 4.801 4.329 1.00 63.24 H new ATOM 0 HA HIS A 3 2.257 4.944 2.649 1.00 2.24 H new ATOM 0 HB2 HIS A 3 1.450 3.535 4.942 1.00 63.32 H new ATOM 0 HB3 HIS A 3 1.488 2.315 3.685 1.00 63.32 H new ATOM 0 HD2 HIS A 3 3.999 1.511 2.870 1.00 11.51 H new ATOM 0 HE1 HIS A 3 6.194 4.250 5.255 1.00 11.14 H new ATOM 0 HE2 HIS A 3 6.388 2.216 3.721 1.00 64.42 H new ATOM 41 N TRP A 4 1.609 2.659 1.202 1.00 12.21 N ATOM 42 CA TRP A 4 1.197 1.911 0.019 1.00 25.32 C ATOM 43 C TRP A 4 0.845 0.473 0.381 1.00 30.40 C ATOM 44 O TRP A 4 -0.179 -0.054 -0.053 1.00 22.00 O ATOM 45 CB TRP A 4 2.306 1.929 -1.034 1.00 4.23 C ATOM 46 CG TRP A 4 3.637 1.494 -0.502 1.00 53.30 C ATOM 47 CD1 TRP A 4 4.561 2.275 0.133 1.00 21.32 C ATOM 48 CD2 TRP A 4 4.195 0.177 -0.558 1.00 64.21 C ATOM 49 NE1 TRP A 4 5.659 1.522 0.474 1.00 62.34 N ATOM 50 CE2 TRP A 4 5.459 0.231 0.061 1.00 20.12 C ATOM 51 CE3 TRP A 4 3.749 -1.045 -1.072 1.00 2.01 C ATOM 52 CZ2 TRP A 4 6.279 -0.888 0.179 1.00 31.11 C ATOM 53 CZ3 TRP A 4 4.564 -2.154 -0.954 1.00 74.51 C ATOM 54 CH2 TRP A 4 5.816 -2.070 -0.333 1.00 41.04 C ATOM 0 H TRP A 4 2.507 2.372 1.591 1.00 12.21 H new ATOM 0 HA TRP A 4 0.309 2.390 -0.393 1.00 25.32 H new ATOM 0 HB2 TRP A 4 2.023 1.278 -1.861 1.00 4.23 H new ATOM 0 HB3 TRP A 4 2.396 2.937 -1.439 1.00 4.23 H new ATOM 0 HD1 TRP A 4 4.445 3.329 0.337 1.00 21.32 H new ATOM 0 HE1 TRP A 4 6.488 1.868 0.956 1.00 62.34 H new ATOM 0 HE3 TRP A 4 2.785 -1.120 -1.553 1.00 2.01 H new ATOM 0 HZ2 TRP A 4 7.245 -0.826 0.657 1.00 31.11 H new ATOM 0 HZ3 TRP A 4 4.230 -3.102 -1.348 1.00 74.51 H new ATOM 0 HH2 TRP A 4 6.429 -2.956 -0.256 1.00 41.04 H new ATOM 65 N ALA A 5 1.701 -0.159 1.178 1.00 52.02 N ATOM 66 CA ALA A 5 1.479 -1.537 1.599 1.00 43.14 C ATOM 67 C ALA A 5 0.093 -1.707 2.213 1.00 15.44 C ATOM 68 O ALA A 5 -0.495 -2.787 2.154 1.00 12.20 O ATOM 69 CB ALA A 5 2.553 -1.966 2.589 1.00 20.04 C ATOM 0 H ALA A 5 2.555 0.262 1.545 1.00 52.02 H new ATOM 0 HA ALA A 5 1.538 -2.174 0.717 1.00 43.14 H new ATOM 0 HB1 ALA A 5 2.375 -2.997 2.895 1.00 20.04 H new ATOM 0 HB2 ALA A 5 3.533 -1.892 2.118 1.00 20.04 H new ATOM 0 HB3 ALA A 5 2.521 -1.317 3.464 1.00 20.04 H new ATOM 75 N VAL A 6 -0.423 -0.633 2.801 1.00 4.15 N ATOM 76 CA VAL A 6 -1.743 -0.662 3.426 1.00 0.11 C ATOM 77 C VAL A 6 -2.790 -1.217 2.468 1.00 61.25 C ATOM 78 O VAL A 6 -3.773 -1.825 2.892 1.00 55.30 O ATOM 79 CB VAL A 6 -2.174 0.740 3.889 1.00 21.34 C ATOM 80 CG1 VAL A 6 -1.222 1.272 4.948 1.00 1.03 C ATOM 81 CG2 VAL A 6 -2.253 1.691 2.704 1.00 45.52 C ATOM 0 H VAL A 6 0.051 0.268 2.859 1.00 4.15 H new ATOM 0 HA VAL A 6 -1.670 -1.315 4.296 1.00 0.11 H new ATOM 0 HB VAL A 6 -3.166 0.666 4.334 1.00 21.34 H new ATOM 0 HG11 VAL A 6 -1.545 2.265 5.262 1.00 1.03 H new ATOM 0 HG12 VAL A 6 -1.223 0.602 5.808 1.00 1.03 H new ATOM 0 HG13 VAL A 6 -0.215 1.332 4.535 1.00 1.03 H new ATOM 0 HG21 VAL A 6 -2.559 2.678 3.050 1.00 45.52 H new ATOM 0 HG22 VAL A 6 -1.275 1.761 2.227 1.00 45.52 H new ATOM 0 HG23 VAL A 6 -2.981 1.316 1.985 1.00 45.52 H new ATOM 91 N GLY A 7 -2.575 -1.003 1.174 1.00 51.12 N ATOM 92 CA GLY A 7 -3.510 -1.488 0.176 1.00 12.14 C ATOM 93 C GLY A 7 -2.861 -2.431 -0.818 1.00 21.21 C ATOM 94 O GLY A 7 -3.510 -3.339 -1.338 1.00 73.33 O ATOM 0 H GLY A 7 -1.770 -0.502 0.799 1.00 51.12 H new ATOM 0 HA2 GLY A 7 -4.334 -2.000 0.673 1.00 12.14 H new ATOM 0 HA3 GLY A 7 -3.938 -0.640 -0.359 1.00 12.14 H new ATOM 98 N HIS A 8 -1.576 -2.217 -1.083 1.00 3.32 N ATOM 99 CA HIS A 8 -0.839 -3.054 -2.022 1.00 60.31 C ATOM 100 C HIS A 8 -0.463 -4.387 -1.381 1.00 32.42 C ATOM 101 O HIS A 8 -0.171 -5.361 -2.076 1.00 23.11 O ATOM 102 CB HIS A 8 0.420 -2.332 -2.502 1.00 23.35 C ATOM 103 CG HIS A 8 0.422 -2.028 -3.974 1.00 71.23 C ATOM 104 ND1 HIS A 8 1.540 -2.215 -4.770 1.00 14.33 N ATOM 105 CD2 HIS A 8 -0.577 -1.549 -4.768 1.00 62.33 C ATOM 106 CE1 HIS A 8 1.206 -1.854 -6.001 1.00 2.11 C ATOM 107 NE2 HIS A 8 -0.063 -1.445 -6.049 1.00 70.32 N ATOM 0 H HIS A 8 -1.024 -1.471 -0.660 1.00 3.32 H new ATOM 0 HA HIS A 8 -1.484 -3.252 -2.879 1.00 60.31 H new ATOM 0 HB2 HIS A 8 0.526 -1.399 -1.948 1.00 23.35 H new ATOM 0 HB3 HIS A 8 1.291 -2.944 -2.266 1.00 23.35 H new ATOM 0 HD2 HIS A 8 -1.580 -1.298 -4.456 1.00 62.33 H new ATOM 0 HE1 HIS A 8 1.872 -1.887 -6.851 1.00 2.11 H new ATOM 0 HE2 HIS A 8 -0.562 -1.117 -6.876 1.00 70.32 H new ATOM 115 N LEU A 9 -0.474 -4.424 -0.053 1.00 41.53 N ATOM 116 CA LEU A 9 -0.134 -5.637 0.681 1.00 43.34 C ATOM 117 C LEU A 9 -1.283 -6.064 1.588 1.00 31.35 C ATOM 118 O LEU A 9 -1.945 -7.071 1.335 1.00 21.00 O ATOM 119 CB LEU A 9 1.131 -5.416 1.513 1.00 42.32 C ATOM 120 CG LEU A 9 2.459 -5.639 0.787 1.00 3.14 C ATOM 121 CD1 LEU A 9 3.629 -5.335 1.710 1.00 41.31 C ATOM 122 CD2 LEU A 9 2.547 -7.064 0.263 1.00 73.23 C ATOM 0 H LEU A 9 -0.715 -3.628 0.537 1.00 41.53 H new ATOM 0 HA LEU A 9 0.048 -6.431 -0.043 1.00 43.34 H new ATOM 0 HB2 LEU A 9 1.116 -4.396 1.896 1.00 42.32 H new ATOM 0 HB3 LEU A 9 1.095 -6.081 2.376 1.00 42.32 H new ATOM 0 HG LEU A 9 2.506 -4.957 -0.062 1.00 3.14 H new ATOM 0 HD11 LEU A 9 4.565 -5.499 1.177 1.00 41.31 H new ATOM 0 HD12 LEU A 9 3.575 -4.296 2.036 1.00 41.31 H new ATOM 0 HD13 LEU A 9 3.587 -5.991 2.579 1.00 41.31 H new ATOM 0 HD21 LEU A 9 3.498 -7.205 -0.251 1.00 73.23 H new ATOM 0 HD22 LEU A 9 2.478 -7.763 1.096 1.00 73.23 H new ATOM 0 HD23 LEU A 9 1.728 -7.247 -0.433 1.00 73.23 H new ATOM 134 N MET A 10 -1.517 -5.292 2.644 1.00 74.24 N ATOM 135 CA MET A 10 -2.589 -5.590 3.587 1.00 53.43 C ATOM 136 C MET A 10 -3.729 -4.587 3.447 1.00 10.51 C ATOM 137 O MET A 10 -4.855 -4.953 3.108 1.00 73.10 O ATOM 138 CB MET A 10 -2.055 -5.576 5.021 1.00 31.14 C ATOM 139 CG MET A 10 -1.424 -4.253 5.422 1.00 61.41 C ATOM 140 SD MET A 10 0.364 -4.240 5.199 1.00 52.12 S ATOM 141 CE MET A 10 0.783 -2.649 5.908 1.00 62.43 C ATOM 0 H MET A 10 -0.979 -4.455 2.868 1.00 74.24 H new ATOM 0 HA MET A 10 -2.973 -6.585 3.360 1.00 53.43 H new ATOM 0 HB2 MET A 10 -2.872 -5.802 5.706 1.00 31.14 H new ATOM 0 HB3 MET A 10 -1.317 -6.370 5.133 1.00 31.14 H new ATOM 0 HG2 MET A 10 -1.866 -3.451 4.831 1.00 61.41 H new ATOM 0 HG3 MET A 10 -1.657 -4.045 6.466 1.00 61.41 H new ATOM 0 HE1 MET A 10 1.867 -2.554 5.974 1.00 62.43 H new ATOM 0 HE2 MET A 10 0.387 -1.854 5.277 1.00 62.43 H new ATOM 0 HE3 MET A 10 0.350 -2.570 6.905 1.00 62.43 H new