USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 61 HIS : no HE2:sc= -0.819 X(o=-0.82,f=-0.83) USER MOD Single : A 67 GLN : amide:sc= -1.36 K(o=-1.4,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.034 2.823 -2.455 1.00 0.00 N ATOM 2 CA HIS A 61 -1.830 2.835 -3.283 1.00 0.00 C ATOM 3 C HIS A 61 -0.520 2.699 -2.514 1.00 0.00 C ATOM 4 O HIS A 61 0.441 3.450 -2.631 1.00 0.00 O ATOM 5 CB HIS A 61 -1.835 3.970 -4.296 1.00 0.00 C ATOM 6 CG HIS A 61 -0.754 3.833 -5.350 1.00 0.00 C ATOM 7 ND1 HIS A 61 -0.268 4.843 -6.149 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.023 2.705 -5.626 1.00 0.00 C ATOM 9 CE1 HIS A 61 0.730 4.329 -6.890 1.00 0.00 C ATOM 10 NE2 HIS A 61 0.909 3.029 -6.606 1.00 0.00 N ATOM 0 HA HIS A 61 -1.875 1.911 -3.860 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.808 4.008 -4.785 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.705 4.917 -3.772 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.604 5.806 -6.175 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.149 1.737 -5.164 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.308 4.885 -7.614 1.00 0.00 H new ATOM 18 N GLY A 62 -0.455 1.564 -1.852 1.00 0.00 N ATOM 19 CA GLY A 62 0.701 1.058 -1.134 1.00 0.00 C ATOM 20 C GLY A 62 1.829 0.533 -2.005 1.00 0.00 C ATOM 21 O GLY A 62 2.389 -0.494 -1.638 1.00 0.00 O ATOM 0 H GLY A 62 -1.253 0.931 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.093 1.855 -0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.374 0.257 -0.471 1.00 0.00 H new ATOM 25 N GLY A 63 2.129 1.147 -3.147 1.00 0.00 N ATOM 26 CA GLY A 63 3.369 0.919 -3.888 1.00 0.00 C ATOM 27 C GLY A 63 3.173 0.421 -5.318 1.00 0.00 C ATOM 28 O GLY A 63 4.081 0.600 -6.121 1.00 0.00 O ATOM 0 H GLY A 63 1.510 1.826 -3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.936 1.849 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.974 0.193 -3.344 1.00 0.00 H new ATOM 32 N GLY A 64 2.009 -0.152 -5.659 1.00 0.00 N ATOM 33 CA GLY A 64 1.660 -0.346 -7.076 1.00 0.00 C ATOM 34 C GLY A 64 0.836 -1.587 -7.409 1.00 0.00 C ATOM 35 O GLY A 64 0.606 -1.862 -8.581 1.00 0.00 O ATOM 0 H GLY A 64 1.309 -0.482 -4.994 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.109 0.531 -7.415 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.584 -0.385 -7.653 1.00 0.00 H new ATOM 39 N TRP A 65 0.410 -2.357 -6.408 1.00 0.00 N ATOM 40 CA TRP A 65 0.032 -3.765 -6.598 1.00 0.00 C ATOM 41 C TRP A 65 -1.292 -4.070 -5.880 1.00 0.00 C ATOM 42 O TRP A 65 -2.315 -3.466 -6.194 1.00 0.00 O ATOM 43 CB TRP A 65 1.239 -4.616 -6.145 1.00 0.00 C ATOM 44 CG TRP A 65 2.022 -4.009 -5.029 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.483 -3.444 -3.935 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.443 -3.698 -4.983 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.438 -2.712 -3.300 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.689 -2.874 -3.850 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.534 -3.995 -5.814 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.968 -2.390 -3.535 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.824 -3.514 -5.519 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.044 -2.719 -4.379 1.00 0.00 C ATOM 0 H TRP A 65 0.316 -2.029 -5.447 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.175 -4.009 -7.640 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.882 -5.598 -5.834 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.901 -4.773 -6.997 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.458 -3.553 -3.612 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.247 -2.107 -2.501 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.382 -4.602 -6.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.123 -1.776 -2.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.650 -3.757 -6.172 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.038 -2.362 -4.152 1.00 0.00 H new ATOM 63 N GLY A 66 -1.293 -4.955 -4.878 1.00 0.00 N ATOM 64 CA GLY A 66 -2.512 -5.317 -4.157 1.00 0.00 C ATOM 65 C GLY A 66 -3.106 -4.142 -3.379 1.00 0.00 C ATOM 66 O GLY A 66 -4.314 -4.073 -3.195 1.00 0.00 O ATOM 0 H GLY A 66 -0.456 -5.435 -4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.252 -5.690 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.293 -6.132 -3.467 1.00 0.00 H new ATOM 70 N GLN A 67 -2.272 -3.200 -2.935 1.00 0.00 N ATOM 71 CA GLN A 67 -2.661 -2.090 -2.093 1.00 0.00 C ATOM 72 C GLN A 67 -3.470 -1.035 -2.853 1.00 0.00 C ATOM 73 O GLN A 67 -4.467 -0.575 -2.314 1.00 0.00 O ATOM 74 CB GLN A 67 -1.452 -1.455 -1.415 1.00 0.00 C ATOM 75 CG GLN A 67 -0.831 -2.289 -0.294 1.00 0.00 C ATOM 76 CD GLN A 67 0.155 -3.332 -0.802 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.206 -4.311 -1.437 1.00 0.00 O ATOM 78 NE2 GLN A 67 1.439 -3.091 -0.637 1.00 0.00 N ATOM 0 H GLN A 67 -1.278 -3.197 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.311 -2.502 -1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.690 -1.263 -2.170 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.748 -0.488 -1.008 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.321 -1.626 0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.625 -2.788 0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.740 -2.273 -0.107 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.132 -3.722 -1.039 1.00 0.00 H new ATOM 87 N PRO A 68 -3.063 -0.574 -4.053 1.00 0.00 N ATOM 88 CA PRO A 68 -3.951 0.230 -4.886 1.00 0.00 C ATOM 89 C PRO A 68 -5.193 -0.557 -5.319 1.00 0.00 C ATOM 90 O PRO A 68 -6.229 0.064 -5.514 1.00 0.00 O ATOM 91 CB PRO A 68 -3.125 0.721 -6.078 1.00 0.00 C ATOM 92 CG PRO A 68 -1.924 -0.219 -6.110 1.00 0.00 C ATOM 93 CD PRO A 68 -1.760 -0.723 -4.676 1.00 0.00 C ATOM 0 HA PRO A 68 -4.338 1.081 -4.325 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.695 0.671 -7.006 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.816 1.758 -5.949 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.092 -1.046 -6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.028 0.301 -6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.437 -1.764 -4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.004 -0.147 -4.143 1.00 0.00 H new TER 101 PRO A 68