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+ -179:sc= 0 (180deg=-0.00119) USER MOD Single : A 2 ASN : amide:sc= -0.255 K(o=-0.25,f=-3.2!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP+bothHN:sc= -8.15! C(o=-11!,f=-8.1!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.317 2.097 2.247 1.00 0.00 N ATOM 2 CA GLY A 1 10.655 0.824 1.548 1.00 0.00 C ATOM 3 C GLY A 1 9.366 0.117 1.123 1.00 0.00 C ATOM 4 O GLY A 1 9.231 -0.323 -0.001 1.00 0.00 O ATOM 0 H1 GLY A 1 11.193 2.586 2.521 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.765 2.707 1.610 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.757 1.888 3.098 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.274 1.030 0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.236 0.178 2.206 1.00 0.00 H new ATOM 10 N ASN A 2 8.417 0.006 2.011 1.00 0.00 N ATOM 11 CA ASN A 2 7.139 -0.673 1.655 1.00 0.00 C ATOM 12 C ASN A 2 6.117 0.344 1.149 1.00 0.00 C ATOM 13 O ASN A 2 5.518 1.072 1.915 1.00 0.00 O ATOM 14 CB ASN A 2 6.646 -1.312 2.951 1.00 0.00 C ATOM 15 CG ASN A 2 7.498 -2.541 3.273 1.00 0.00 C ATOM 16 OD1 ASN A 2 8.664 -2.592 2.935 1.00 0.00 O ATOM 17 ND2 ASN A 2 6.961 -3.539 3.919 1.00 0.00 N ATOM 0 H ASN A 2 8.471 0.356 2.968 1.00 0.00 H new ATOM 0 HA ASN A 2 7.280 -1.409 0.863 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.704 -0.593 3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.599 -1.598 2.852 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.520 -4.363 4.141 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.982 -3.495 4.202 1.00 0.00 H new ATOM 24 N LEU A 3 5.895 0.383 -0.133 1.00 0.00 N ATOM 25 CA LEU A 3 4.893 1.328 -0.685 1.00 0.00 C ATOM 26 C LEU A 3 3.609 0.548 -0.960 1.00 0.00 C ATOM 27 O LEU A 3 2.533 1.102 -1.058 1.00 0.00 O ATOM 28 CB LEU A 3 5.519 1.874 -1.981 1.00 0.00 C ATOM 29 CG LEU A 3 4.485 1.868 -3.113 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.344 2.827 -2.770 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.142 2.313 -4.418 1.00 0.00 C ATOM 0 H LEU A 3 6.367 -0.201 -0.823 1.00 0.00 H new ATOM 0 HA LEU A 3 4.643 2.149 -0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.884 2.888 -1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.379 1.267 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 3 4.092 0.858 -3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.610 2.822 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.868 2.509 -1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.740 3.835 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.402 2.307 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.540 3.321 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.953 1.630 -4.668 1.00 0.00 H new ATOM 43 N TRP A 4 3.724 -0.748 -1.075 1.00 0.00 N ATOM 44 CA TRP A 4 2.522 -1.577 -1.331 1.00 0.00 C ATOM 45 C TRP A 4 1.712 -1.716 -0.055 1.00 0.00 C ATOM 46 O TRP A 4 0.710 -2.401 -0.011 1.00 0.00 O ATOM 47 CB TRP A 4 3.057 -2.926 -1.792 1.00 0.00 C ATOM 48 CG TRP A 4 3.702 -3.668 -0.667 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.007 -3.162 0.545 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.119 -5.057 -0.646 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.593 -4.155 1.311 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.684 -5.345 0.616 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.061 -6.081 -1.600 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.176 -6.614 0.922 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.554 -7.362 -1.300 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.112 -7.627 -0.040 1.00 0.00 C ATOM 0 H TRP A 4 4.601 -1.264 -1.002 1.00 0.00 H new ATOM 0 HA TRP A 4 1.861 -1.137 -2.078 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.242 -3.522 -2.203 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.780 -2.778 -2.594 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.824 -2.147 0.866 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.917 -4.024 2.269 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.635 -5.885 -2.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.603 -6.813 1.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.503 -8.145 -2.042 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.492 -8.612 0.187 1.00 0.00 H new ATOM 67 N ALA A 5 2.130 -1.055 0.989 1.00 0.00 N ATOM 68 CA ALA A 5 1.379 -1.140 2.245 1.00 0.00 C ATOM 69 C ALA A 5 0.041 -0.416 2.058 1.00 0.00 C ATOM 70 O ALA A 5 -0.809 -0.417 2.923 1.00 0.00 O ATOM 71 CB ALA A 5 2.246 -0.428 3.283 1.00 0.00 C ATOM 0 H ALA A 5 2.960 -0.463 1.014 1.00 0.00 H new ATOM 0 HA ALA A 5 1.167 -2.164 2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.747 -0.451 4.252 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.210 -0.931 3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.401 0.607 2.979 1.00 0.00 H new ATOM 77 N THR A 6 -0.128 0.219 0.920 1.00 0.00 N ATOM 78 CA THR A 6 -1.384 0.967 0.629 1.00 0.00 C ATOM 79 C THR A 6 -2.052 0.373 -0.612 1.00 0.00 C ATOM 80 O THR A 6 -3.260 0.274 -0.702 1.00 0.00 O ATOM 81 CB THR A 6 -0.893 2.398 0.375 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.051 3.168 1.558 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.669 3.058 -0.771 1.00 0.00 C ATOM 0 H THR A 6 0.565 0.248 0.172 1.00 0.00 H new ATOM 0 HA THR A 6 -2.125 0.924 1.427 1.00 0.00 H new ATOM 0 HB THR A 6 0.159 2.353 0.093 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.736 4.082 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.297 4.071 -0.926 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.533 2.478 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.729 3.095 -0.519 1.00 0.00 H new ATOM 91 N GLY A 7 -1.260 -0.022 -1.567 1.00 0.00 N ATOM 92 CA GLY A 7 -1.818 -0.613 -2.817 1.00 0.00 C ATOM 93 C GLY A 7 -2.794 -1.733 -2.460 1.00 0.00 C ATOM 94 O GLY A 7 -3.616 -2.133 -3.260 1.00 0.00 O ATOM 0 H GLY A 7 -0.242 0.039 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.327 0.155 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.012 -1.003 -3.439 1.00 0.00 H new ATOM 98 N HIS A 8 -2.713 -2.242 -1.261 1.00 0.00 N ATOM 99 CA HIS A 8 -3.641 -3.334 -0.853 1.00 0.00 C ATOM 100 C HIS A 8 -5.080 -2.819 -0.853 1.00 0.00 C ATOM 101 O HIS A 8 -5.978 -3.428 -1.400 1.00 0.00 O ATOM 102 CB HIS A 8 -3.177 -3.724 0.558 1.00 0.00 C ATOM 103 CG HIS A 8 -3.867 -2.908 1.606 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.439 -1.844 2.332 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -5.163 -3.163 2.023 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -4.445 -1.426 3.198 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -5.464 -2.258 2.971 1.00 0.00 N flip ATOM 0 H HIS A 8 -2.045 -1.949 -0.548 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.624 -4.189 -1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.377 -4.782 0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.099 -3.586 0.639 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.517 -1.415 2.254 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.812 -3.944 1.655 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.409 -0.607 3.901 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.360 -2.213 3.456 1.00 0.00 H new ATOM 115 N PHE A 9 -5.292 -1.694 -0.246 1.00 0.00 N ATOM 116 CA PHE A 9 -6.645 -1.100 -0.192 1.00 0.00 C ATOM 117 C PHE A 9 -6.944 -0.384 -1.495 1.00 0.00 C ATOM 118 O PHE A 9 -8.051 0.052 -1.741 1.00 0.00 O ATOM 119 CB PHE A 9 -6.531 -0.085 0.921 1.00 0.00 C ATOM 120 CG PHE A 9 -7.588 -0.338 1.968 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.837 -0.848 1.593 1.00 0.00 C ATOM 122 CD2 PHE A 9 -7.319 -0.063 3.314 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.817 -1.083 2.566 1.00 0.00 C ATOM 124 CE2 PHE A 9 -8.298 -0.297 4.286 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.547 -0.807 3.912 1.00 0.00 C ATOM 0 H PHE A 9 -4.569 -1.150 0.225 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.433 -1.837 -0.034 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.541 -0.140 1.373 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.642 0.922 0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.045 -1.060 0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.355 0.330 3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.781 -1.477 2.278 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.090 -0.084 5.324 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.303 -0.988 4.662 1.00 0.00 H new ATOM 135 N MET A 10 -5.966 -0.261 -2.337 1.00 0.00 N ATOM 136 CA MET A 10 -6.201 0.421 -3.617 1.00 0.00 C ATOM 137 C MET A 10 -6.315 -0.633 -4.685 1.00 0.00 C ATOM 138 O MET A 10 -6.135 -0.370 -5.858 1.00 0.00 O ATOM 139 CB MET A 10 -4.987 1.322 -3.844 1.00 0.00 C ATOM 140 CG MET A 10 -5.378 2.779 -3.594 1.00 0.00 C ATOM 141 SD MET A 10 -5.035 3.210 -1.871 1.00 0.00 S ATOM 142 CE MET A 10 -4.933 5.002 -2.102 1.00 0.00 C ATOM 0 H MET A 10 -5.017 -0.605 -2.190 1.00 0.00 H new ATOM 0 HA MET A 10 -7.113 1.018 -3.630 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.176 1.032 -3.176 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.618 1.203 -4.863 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.821 3.436 -4.262 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.436 2.925 -3.813 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.723 5.481 -1.145 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.134 5.233 -2.806 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.880 5.373 -2.494 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.605 -1.833 -4.305 1.00 0.00 N TER 155 NH2 A 11