USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.393 K(o=-0.39,f=-5.3!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -8.53! C(o=-8.5!,f=-4.8!) USER MOD Single : A 10 MET CE :methyl -136:sc= 0 (180deg=-0.342) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.480 1.481 2.987 1.00 0.00 N ATOM 2 CA GLY A 1 10.492 -0.002 3.138 1.00 0.00 C ATOM 3 C GLY A 1 9.251 -0.597 2.471 1.00 0.00 C ATOM 4 O GLY A 1 9.314 -1.120 1.376 1.00 0.00 O ATOM 0 H1 GLY A 1 11.325 1.883 3.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.480 1.727 1.977 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.627 1.869 3.438 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.393 -0.416 2.686 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.513 -0.270 4.194 1.00 0.00 H new ATOM 10 N ASN A 2 8.123 -0.524 3.121 1.00 0.00 N ATOM 11 CA ASN A 2 6.878 -1.087 2.522 1.00 0.00 C ATOM 12 C ASN A 2 6.011 0.030 1.942 1.00 0.00 C ATOM 13 O ASN A 2 5.348 0.752 2.659 1.00 0.00 O ATOM 14 CB ASN A 2 6.153 -1.770 3.681 1.00 0.00 C ATOM 15 CG ASN A 2 6.931 -3.014 4.114 1.00 0.00 C ATOM 16 OD1 ASN A 2 8.129 -3.095 3.920 1.00 0.00 O ATOM 17 ND2 ASN A 2 6.296 -3.995 4.695 1.00 0.00 N ATOM 0 H ASN A 2 8.008 -0.099 4.041 1.00 0.00 H new ATOM 0 HA ASN A 2 7.094 -1.778 1.707 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.056 -1.080 4.519 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.143 -2.048 3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.804 -4.830 4.987 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.291 -3.927 4.858 1.00 0.00 H new ATOM 24 N LEU A 3 5.991 0.162 0.645 1.00 0.00 N ATOM 25 CA LEU A 3 5.147 1.212 0.018 1.00 0.00 C ATOM 26 C LEU A 3 3.853 0.557 -0.463 1.00 0.00 C ATOM 27 O LEU A 3 2.839 1.202 -0.643 1.00 0.00 O ATOM 28 CB LEU A 3 5.981 1.755 -1.157 1.00 0.00 C ATOM 29 CG LEU A 3 5.104 1.896 -2.407 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.999 2.921 -2.144 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.951 2.363 -3.588 1.00 0.00 C ATOM 0 H LEU A 3 6.524 -0.414 -0.007 1.00 0.00 H new ATOM 0 HA LEU A 3 4.875 2.021 0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.409 2.722 -0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.814 1.083 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 3 4.661 0.928 -2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.376 3.021 -3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.386 2.588 -1.307 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.447 3.886 -1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.321 2.461 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.400 3.328 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.738 1.634 -3.782 1.00 0.00 H new ATOM 43 N TRP A 4 3.888 -0.731 -0.661 1.00 0.00 N ATOM 44 CA TRP A 4 2.674 -1.447 -1.121 1.00 0.00 C ATOM 45 C TRP A 4 1.720 -1.655 0.044 1.00 0.00 C ATOM 46 O TRP A 4 0.729 -2.349 -0.065 1.00 0.00 O ATOM 47 CB TRP A 4 3.178 -2.779 -1.654 1.00 0.00 C ATOM 48 CG TRP A 4 3.702 -3.639 -0.551 1.00 0.00 C ATOM 49 CD1 TRP A 4 3.873 -3.269 0.738 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.117 -5.024 -0.636 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.375 -4.347 1.447 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.543 -5.454 0.639 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.162 -5.934 -1.697 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.003 -6.754 0.854 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.622 -7.245 -1.491 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.043 -7.654 -0.216 1.00 0.00 C ATOM 0 H TRP A 4 4.711 -1.318 -0.522 1.00 0.00 H new ATOM 0 HA TRP A 4 2.126 -0.892 -1.882 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.369 -3.297 -2.169 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.965 -2.606 -2.388 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.654 -2.294 1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.594 -4.326 2.443 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.841 -5.627 -2.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.325 -7.062 1.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.652 -7.941 -2.316 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.397 -8.662 -0.061 1.00 0.00 H new ATOM 67 N ALA A 5 2.008 -1.049 1.163 1.00 0.00 N ATOM 68 CA ALA A 5 1.118 -1.206 2.321 1.00 0.00 C ATOM 69 C ALA A 5 -0.169 -0.412 2.069 1.00 0.00 C ATOM 70 O ALA A 5 -1.044 -0.343 2.908 1.00 0.00 O ATOM 71 CB ALA A 5 1.892 -0.626 3.506 1.00 0.00 C ATOM 0 H ALA A 5 2.823 -0.455 1.314 1.00 0.00 H new ATOM 0 HA ALA A 5 0.837 -2.243 2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.289 -0.708 4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.822 -1.179 3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.118 0.423 3.315 1.00 0.00 H new ATOM 77 N THR A 6 -0.268 0.208 0.915 1.00 0.00 N ATOM 78 CA THR A 6 -1.472 1.018 0.577 1.00 0.00 C ATOM 79 C THR A 6 -2.146 0.435 -0.665 1.00 0.00 C ATOM 80 O THR A 6 -3.348 0.265 -0.721 1.00 0.00 O ATOM 81 CB THR A 6 -0.897 2.420 0.315 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.276 3.289 1.372 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.395 2.996 -1.019 1.00 0.00 C ATOM 0 H THR A 6 0.446 0.183 0.187 1.00 0.00 H new ATOM 0 HA THR A 6 -2.235 1.032 1.355 1.00 0.00 H new ATOM 0 HB THR A 6 0.188 2.335 0.263 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.909 4.183 1.208 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.968 3.987 -1.169 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.089 2.341 -1.835 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.482 3.069 -1.001 1.00 0.00 H new ATOM 91 N GLY A 7 -1.366 0.131 -1.657 1.00 0.00 N ATOM 92 CA GLY A 7 -1.927 -0.443 -2.912 1.00 0.00 C ATOM 93 C GLY A 7 -2.842 -1.620 -2.570 1.00 0.00 C ATOM 94 O GLY A 7 -3.671 -2.024 -3.362 1.00 0.00 O ATOM 0 H GLY A 7 -0.354 0.255 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.485 0.319 -3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.120 -0.774 -3.566 1.00 0.00 H new ATOM 98 N HIS A 8 -2.701 -2.172 -1.396 1.00 0.00 N ATOM 99 CA HIS A 8 -3.569 -3.322 -1.008 1.00 0.00 C ATOM 100 C HIS A 8 -5.029 -2.875 -0.918 1.00 0.00 C ATOM 101 O HIS A 8 -5.922 -3.498 -1.455 1.00 0.00 O ATOM 102 CB HIS A 8 -3.032 -3.773 0.358 1.00 0.00 C ATOM 103 CG HIS A 8 -3.703 -3.041 1.475 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.877 -3.478 2.067 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.362 -1.899 2.115 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.193 -2.592 3.030 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.297 -1.604 3.102 1.00 0.00 N ATOM 0 H HIS A 8 -2.025 -1.879 -0.690 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.545 -4.134 -1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.189 -4.845 0.477 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.956 -3.602 0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.490 -1.302 1.892 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.063 -2.670 3.665 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.298 -0.808 3.740 1.00 0.00 H new ATOM 115 N PHE A 9 -5.263 -1.793 -0.245 1.00 0.00 N ATOM 116 CA PHE A 9 -6.641 -1.271 -0.104 1.00 0.00 C ATOM 117 C PHE A 9 -7.135 -0.762 -1.440 1.00 0.00 C ATOM 118 O PHE A 9 -8.303 -0.483 -1.622 1.00 0.00 O ATOM 119 CB PHE A 9 -6.480 -0.107 0.847 1.00 0.00 C ATOM 120 CG PHE A 9 -7.472 -0.211 1.982 1.00 0.00 C ATOM 121 CD1 PHE A 9 -7.794 -1.463 2.523 1.00 0.00 C ATOM 122 CD2 PHE A 9 -8.071 0.947 2.493 1.00 0.00 C ATOM 123 CE1 PHE A 9 -8.715 -1.555 3.575 1.00 0.00 C ATOM 124 CE2 PHE A 9 -8.992 0.854 3.544 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.314 -0.396 4.084 1.00 0.00 C ATOM 0 H PHE A 9 -4.545 -1.238 0.222 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.350 -2.022 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.465 -0.091 1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.628 0.831 0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.333 -2.357 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.823 1.912 2.077 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.963 -2.519 3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.454 1.747 3.938 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.025 -0.467 4.894 1.00 0.00 H new ATOM 135 N MET A 10 -6.255 -0.644 -2.384 1.00 0.00 N ATOM 136 CA MET A 10 -6.683 -0.162 -3.702 1.00 0.00 C ATOM 137 C MET A 10 -6.791 -1.354 -4.612 1.00 0.00 C ATOM 138 O MET A 10 -6.759 -1.235 -5.821 1.00 0.00 O ATOM 139 CB MET A 10 -5.599 0.809 -4.171 1.00 0.00 C ATOM 140 CG MET A 10 -6.220 2.183 -4.427 1.00 0.00 C ATOM 141 SD MET A 10 -5.680 2.799 -6.041 1.00 0.00 S ATOM 142 CE MET A 10 -6.934 1.959 -7.039 1.00 0.00 C ATOM 0 H MET A 10 -5.262 -0.861 -2.295 1.00 0.00 H new ATOM 0 HA MET A 10 -7.649 0.344 -3.688 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.815 0.887 -3.417 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.130 0.435 -5.081 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.307 2.113 -4.398 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.924 2.879 -3.643 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.465 1.524 -7.922 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.399 1.169 -6.449 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.694 2.677 -7.348 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.912 -2.514 -4.058 1.00 0.00 N TER 155 NH2 A 11