USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 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+ -168:sc= -0.095 (180deg=-0.301) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -150:sc= -1.71! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.602 F(o=-1.8!,f=-0.6) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.372 -1.066 -5.809 1.00 0.00 N ATOM 2 CA GLY A 1 -7.567 -0.854 -4.942 1.00 0.00 C ATOM 3 C GLY A 1 -7.126 -0.745 -3.481 1.00 0.00 C ATOM 4 O GLY A 1 -7.786 -0.130 -2.668 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.639 -0.938 -6.806 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.634 -0.378 -5.557 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.009 -2.030 -5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.091 0.053 -5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.267 -1.681 -5.061 1.00 0.00 H new ATOM 10 N ASN A 2 -6.006 -1.324 -3.146 1.00 0.00 N ATOM 11 CA ASN A 2 -5.515 -1.243 -1.751 1.00 0.00 C ATOM 12 C ASN A 2 -4.330 -0.295 -1.685 1.00 0.00 C ATOM 13 O ASN A 2 -3.186 -0.704 -1.651 1.00 0.00 O ATOM 14 CB ASN A 2 -5.090 -2.657 -1.356 1.00 0.00 C ATOM 15 CG ASN A 2 -6.301 -3.420 -0.820 1.00 0.00 C ATOM 16 OD1 ASN A 2 -7.011 -4.063 -1.567 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.564 -3.374 0.456 1.00 0.00 N ATOM 0 H ASN A 2 -5.411 -1.851 -3.785 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.283 -0.867 -1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.671 -3.177 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.308 -2.615 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.368 -3.879 0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.966 -2.833 1.081 1.00 0.00 H new ATOM 24 N LEU A 3 -4.602 0.969 -1.603 1.00 0.00 N ATOM 25 CA LEU A 3 -3.494 1.961 -1.462 1.00 0.00 C ATOM 26 C LEU A 3 -2.652 1.443 -0.314 1.00 0.00 C ATOM 27 O LEU A 3 -1.449 1.590 -0.251 1.00 0.00 O ATOM 28 CB LEU A 3 -4.164 3.290 -1.109 1.00 0.00 C ATOM 29 CG LEU A 3 -4.443 4.078 -2.389 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.942 4.051 -2.691 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.987 5.527 -2.203 1.00 0.00 C ATOM 0 H LEU A 3 -5.541 1.366 -1.627 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.875 2.097 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.095 3.108 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.521 3.869 -0.446 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.898 3.627 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.139 4.613 -3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.268 3.019 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.488 4.501 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.185 6.091 -3.115 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.532 5.976 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.918 5.548 -1.989 1.00 0.00 H new ATOM 43 N TRP A 4 -3.336 0.759 0.552 1.00 0.00 N ATOM 44 CA TRP A 4 -2.724 0.088 1.702 1.00 0.00 C ATOM 45 C TRP A 4 -1.335 -0.406 1.353 1.00 0.00 C ATOM 46 O TRP A 4 -0.325 0.084 1.820 1.00 0.00 O ATOM 47 CB TRP A 4 -3.637 -1.118 1.816 1.00 0.00 C ATOM 48 CG TRP A 4 -4.458 -1.030 3.009 1.00 0.00 C ATOM 49 CD1 TRP A 4 -4.187 -1.554 4.197 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.711 -0.388 3.094 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.235 -1.241 5.055 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.212 -0.508 4.396 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.427 0.288 2.136 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.442 0.053 4.744 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.668 0.862 2.456 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.177 0.745 3.766 1.00 0.00 C ATOM 0 H TRP A 4 -4.347 0.638 0.496 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.627 0.714 2.589 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.274 -1.182 0.934 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.041 -2.030 1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.306 -2.124 4.453 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.280 -1.513 6.037 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -6.034 0.378 1.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.823 -0.043 5.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.231 1.391 1.701 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.130 1.186 4.017 1.00 0.00 H new ATOM 67 N ALA A 5 -1.314 -1.400 0.526 1.00 0.00 N ATOM 68 CA ALA A 5 -0.053 -2.015 0.085 1.00 0.00 C ATOM 69 C ALA A 5 0.967 -0.948 -0.319 1.00 0.00 C ATOM 70 O ALA A 5 2.159 -1.180 -0.308 1.00 0.00 O ATOM 71 CB ALA A 5 -0.496 -2.843 -1.113 1.00 0.00 C ATOM 0 H ALA A 5 -2.151 -1.824 0.125 1.00 0.00 H new ATOM 0 HA ALA A 5 0.443 -2.603 0.858 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.365 -3.358 -1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.237 -3.576 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.934 -2.188 -1.866 1.00 0.00 H new ATOM 77 N THR A 6 0.511 0.223 -0.661 1.00 0.00 N ATOM 78 CA THR A 6 1.451 1.302 -1.046 1.00 0.00 C ATOM 79 C THR A 6 2.142 1.833 0.205 1.00 0.00 C ATOM 80 O THR A 6 3.091 2.587 0.135 1.00 0.00 O ATOM 81 CB THR A 6 0.569 2.380 -1.668 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.499 1.767 -2.377 1.00 0.00 O ATOM 83 CG2 THR A 6 1.399 3.229 -2.626 1.00 0.00 C ATOM 0 H THR A 6 -0.476 0.477 -0.690 1.00 0.00 H new ATOM 0 HA THR A 6 2.228 0.968 -1.734 1.00 0.00 H new ATOM 0 HB THR A 6 0.164 3.016 -0.881 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.765 2.339 -3.127 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.768 3.999 -3.070 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.216 3.700 -2.080 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.807 2.595 -3.414 1.00 0.00 H new ATOM 91 N GLY A 7 1.667 1.437 1.353 1.00 0.00 N ATOM 92 CA GLY A 7 2.290 1.909 2.615 1.00 0.00 C ATOM 93 C GLY A 7 3.114 0.775 3.225 1.00 0.00 C ATOM 94 O GLY A 7 3.854 0.969 4.168 1.00 0.00 O ATOM 0 H GLY A 7 0.874 0.806 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.926 2.772 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.520 2.233 3.316 1.00 0.00 H new ATOM 98 N HIS A 8 2.988 -0.409 2.691 1.00 0.00 N ATOM 99 CA HIS A 8 3.762 -1.561 3.237 1.00 0.00 C ATOM 100 C HIS A 8 5.111 -1.675 2.523 1.00 0.00 C ATOM 101 O HIS A 8 6.069 -2.193 3.064 1.00 0.00 O ATOM 102 CB HIS A 8 2.894 -2.788 2.953 1.00 0.00 C ATOM 103 CG HIS A 8 3.717 -4.036 3.121 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.707 -4.592 2.349 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.560 -4.886 4.205 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 5.159 -5.767 2.943 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 4.434 -5.897 4.058 1.00 0.00 N flip ATOM 0 H HIS A 8 2.383 -0.629 1.900 1.00 0.00 H new ATOM 0 HA HIS A 8 3.976 -1.452 4.300 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.041 -2.808 3.632 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.494 -2.737 1.940 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.862 -4.759 5.020 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.930 -6.431 2.581 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.532 -6.669 4.717 1.00 0.00 H new ATOM 115 N PHE A 9 5.194 -1.196 1.312 1.00 0.00 N ATOM 116 CA PHE A 9 6.482 -1.278 0.565 1.00 0.00 C ATOM 117 C PHE A 9 7.380 -0.094 0.927 1.00 0.00 C ATOM 118 O PHE A 9 8.586 -0.219 1.014 1.00 0.00 O ATOM 119 CB PHE A 9 6.088 -1.220 -0.912 1.00 0.00 C ATOM 120 CG PHE A 9 5.591 -2.576 -1.355 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.338 -3.724 -1.065 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.385 -2.684 -2.056 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.878 -4.981 -1.477 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.925 -3.940 -2.468 1.00 0.00 C ATOM 125 CZ PHE A 9 4.671 -5.088 -2.178 1.00 0.00 C ATOM 0 H PHE A 9 4.427 -0.752 0.808 1.00 0.00 H new ATOM 0 HA PHE A 9 7.040 -2.184 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.312 -0.469 -1.063 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.944 -0.920 -1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.269 -3.640 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.809 -1.798 -2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.454 -5.867 -1.254 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.994 -4.023 -3.010 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.315 -6.057 -2.495 1.00 0.00 H new ATOM 135 N MET A 10 6.800 1.050 1.150 1.00 0.00 N ATOM 136 CA MET A 10 7.609 2.241 1.521 1.00 0.00 C ATOM 137 C MET A 10 7.409 2.537 3.003 1.00 0.00 C ATOM 138 O MET A 10 8.230 3.172 3.634 1.00 0.00 O ATOM 139 CB MET A 10 7.062 3.381 0.662 1.00 0.00 C ATOM 140 CG MET A 10 7.793 3.405 -0.682 1.00 0.00 C ATOM 141 SD MET A 10 6.753 2.635 -1.948 1.00 0.00 S ATOM 142 CE MET A 10 7.793 3.039 -3.373 1.00 0.00 C ATOM 0 H MET A 10 5.795 1.212 1.091 1.00 0.00 H new ATOM 0 HA MET A 10 8.677 2.097 1.355 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.992 3.249 0.503 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.193 4.333 1.176 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.026 4.432 -0.963 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.741 2.873 -0.602 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.332 2.651 -4.281 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.897 4.121 -3.453 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.777 2.589 -3.244 1.00 0.00 H new HETATM 152 N NH2 A 11 6.330 2.093 3.585 1.00 0.00 N TER 155 NH2 A 11