USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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 7 ASN : amide:sc= -0.463! X(o=-0.46!,f=-0.016) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= -0.157 K(o=-0.16,f=-1.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.552 1.801 -9.981 1.00 0.00 C HETATM 2 O ACE A 1 9.649 0.656 -9.543 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.775 2.523 -10.501 1.00 0.00 C HETATM 0 H1 ACE A 1 10.626 2.783 -11.549 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.935 3.432 -9.921 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.647 1.875 -10.408 1.00 0.00 H new ATOM 7 N CYS A 2 8.410 2.488 -10.018 1.00 0.00 N ATOM 8 CA CYS A 2 7.141 2.010 -9.485 1.00 0.00 C ATOM 9 C CYS A 2 6.020 2.120 -10.526 1.00 0.00 C ATOM 10 O CYS A 2 6.012 3.043 -11.342 1.00 0.00 O ATOM 11 CB CYS A 2 6.798 2.828 -8.238 1.00 0.00 C ATOM 12 SG CYS A 2 7.994 2.792 -6.878 1.00 0.00 S ATOM 0 H CYS A 2 8.344 3.418 -10.432 1.00 0.00 H new ATOM 0 HA CYS A 2 7.236 0.956 -9.226 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.660 3.866 -8.541 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.839 2.477 -7.856 1.00 0.00 H new ATOM 17 N VAL A 3 5.058 1.195 -10.475 1.00 0.00 N ATOM 18 CA VAL A 3 3.992 1.042 -11.470 1.00 0.00 C ATOM 19 C VAL A 3 2.611 0.958 -10.808 1.00 0.00 C ATOM 20 O VAL A 3 2.450 0.374 -9.734 1.00 0.00 O ATOM 21 CB VAL A 3 4.281 -0.153 -12.411 1.00 0.00 C ATOM 22 CG1 VAL A 3 5.637 0.017 -13.118 1.00 0.00 C ATOM 23 CG2 VAL A 3 4.269 -1.522 -11.714 1.00 0.00 C ATOM 0 H VAL A 3 4.997 0.512 -9.719 1.00 0.00 H new ATOM 0 HA VAL A 3 3.976 1.937 -12.092 1.00 0.00 H new ATOM 0 HB VAL A 3 3.461 -0.143 -13.129 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.815 -0.836 -13.773 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.627 0.933 -13.709 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.431 0.075 -12.373 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.480 -2.304 -12.444 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.029 -1.539 -10.933 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.289 -1.696 -11.270 1.00 0.00 H new ATOM 33 N TRP A 4 1.617 1.578 -11.453 1.00 0.00 N ATOM 34 CA TRP A 4 0.224 1.647 -11.007 1.00 0.00 C ATOM 35 C TRP A 4 -0.556 0.376 -11.356 1.00 0.00 C ATOM 36 O TRP A 4 -0.913 0.148 -12.511 1.00 0.00 O ATOM 37 CB TRP A 4 -0.455 2.891 -11.600 1.00 0.00 C ATOM 38 CG TRP A 4 -0.212 4.128 -10.796 1.00 0.00 C ATOM 39 CD1 TRP A 4 0.518 5.207 -11.155 1.00 0.00 C ATOM 40 CD2 TRP A 4 -0.697 4.397 -9.451 1.00 0.00 C ATOM 41 NE1 TRP A 4 0.536 6.114 -10.110 1.00 0.00 N ATOM 42 CE2 TRP A 4 -0.172 5.649 -9.020 1.00 0.00 C ATOM 43 CE3 TRP A 4 -1.528 3.697 -8.552 1.00 0.00 C ATOM 44 CZ2 TRP A 4 -0.419 6.158 -7.736 1.00 0.00 C ATOM 45 CZ3 TRP A 4 -1.801 4.205 -7.269 1.00 0.00 C ATOM 46 CH2 TRP A 4 -1.235 5.424 -6.855 1.00 0.00 C ATOM 0 H TRP A 4 1.769 2.065 -12.336 1.00 0.00 H new ATOM 0 HA TRP A 4 0.224 1.727 -9.920 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.092 3.047 -12.616 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.528 2.714 -11.669 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.010 5.340 -12.107 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.013 7.015 -10.141 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.962 2.755 -8.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.011 7.100 -7.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.447 3.657 -6.600 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.427 5.797 -5.860 1.00 0.00 H new ATOM 57 N GLU A 5 -0.866 -0.431 -10.341 1.00 0.00 N ATOM 58 CA GLU A 5 -1.680 -1.637 -10.464 1.00 0.00 C ATOM 59 C GLU A 5 -3.131 -1.312 -10.059 1.00 0.00 C ATOM 60 O GLU A 5 -3.627 -1.693 -8.997 1.00 0.00 O ATOM 61 CB GLU A 5 -1.024 -2.780 -9.672 1.00 0.00 C ATOM 62 CG GLU A 5 -1.413 -4.153 -10.234 1.00 0.00 C ATOM 63 CD GLU A 5 -0.963 -5.290 -9.315 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.265 -5.418 -9.114 1.00 0.00 O ATOM 65 OE2 GLU A 5 -1.857 -6.019 -8.833 1.00 0.00 O ATOM 0 H GLU A 5 -0.549 -0.258 -9.387 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.731 -1.988 -11.495 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.060 -2.668 -9.701 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.323 -2.717 -8.626 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.494 -4.199 -10.367 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.965 -4.283 -11.219 1.00 0.00 H new ATOM 72 N GLY A 6 -3.804 -0.538 -10.919 1.00 0.00 N ATOM 73 CA GLY A 6 -5.214 -0.153 -10.811 1.00 0.00 C ATOM 74 C GLY A 6 -5.529 0.829 -9.679 1.00 0.00 C ATOM 75 O GLY A 6 -5.997 1.935 -9.943 1.00 0.00 O ATOM 0 H GLY A 6 -3.358 -0.145 -11.748 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.528 0.291 -11.756 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.812 -1.053 -10.668 1.00 0.00 H new ATOM 79 N ASN A 7 -5.359 0.424 -8.416 1.00 0.00 N ATOM 80 CA ASN A 7 -5.677 1.239 -7.228 1.00 0.00 C ATOM 81 C ASN A 7 -4.506 1.332 -6.229 1.00 0.00 C ATOM 82 O ASN A 7 -4.674 1.908 -5.153 1.00 0.00 O ATOM 83 CB ASN A 7 -6.961 0.720 -6.531 1.00 0.00 C ATOM 84 CG ASN A 7 -8.276 0.760 -7.312 1.00 0.00 C ATOM 85 OD1 ASN A 7 -9.302 0.333 -6.809 1.00 0.00 O ATOM 86 ND2 ASN A 7 -8.335 1.261 -8.529 1.00 0.00 N ATOM 0 H ASN A 7 -4.989 -0.497 -8.181 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.857 2.253 -7.586 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.783 -0.313 -6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.100 1.297 -5.617 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.224 1.285 -9.028 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.491 1.625 -8.972 1.00 0.00 H new ATOM 93 N LYS A 8 -3.332 0.767 -6.548 1.00 0.00 N ATOM 94 CA LYS A 8 -2.133 0.808 -5.699 1.00 0.00 C ATOM 95 C LYS A 8 -0.863 0.916 -6.556 1.00 0.00 C ATOM 96 O LYS A 8 -0.882 0.620 -7.752 1.00 0.00 O ATOM 97 CB LYS A 8 -2.163 -0.449 -4.803 1.00 0.00 C ATOM 98 CG LYS A 8 -1.180 -0.475 -3.617 1.00 0.00 C ATOM 99 CD LYS A 8 -1.514 0.496 -2.473 1.00 0.00 C ATOM 100 CE LYS A 8 -2.821 0.127 -1.761 1.00 0.00 C ATOM 101 NZ LYS A 8 -2.950 0.830 -0.473 1.00 0.00 N ATOM 0 H LYS A 8 -3.187 0.259 -7.421 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.123 1.693 -5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.173 -0.563 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.964 -1.319 -5.429 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.146 -1.488 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.181 -0.246 -3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.697 0.498 -1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.592 1.508 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.668 0.377 -2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.855 -0.950 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.844 0.558 -0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.154 0.572 0.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.942 1.857 -0.636 1.00 0.00 H new ATOM 115 N LEU A 9 0.235 1.359 -5.940 1.00 0.00 N ATOM 116 CA LEU A 9 1.539 1.572 -6.565 1.00 0.00 C ATOM 117 C LEU A 9 2.517 0.492 -6.075 1.00 0.00 C ATOM 118 O LEU A 9 2.628 0.246 -4.874 1.00 0.00 O ATOM 119 CB LEU A 9 2.005 3.005 -6.239 1.00 0.00 C ATOM 120 CG LEU A 9 3.323 3.378 -6.944 1.00 0.00 C ATOM 121 CD1 LEU A 9 3.102 3.896 -8.373 1.00 0.00 C ATOM 122 CD2 LEU A 9 4.091 4.424 -6.133 1.00 0.00 C ATOM 0 H LEU A 9 0.238 1.589 -4.946 1.00 0.00 H new ATOM 0 HA LEU A 9 1.487 1.480 -7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.228 3.711 -6.533 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.134 3.104 -5.161 1.00 0.00 H new ATOM 0 HG LEU A 9 3.909 2.461 -7.011 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.063 4.144 -8.823 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.611 3.125 -8.967 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.474 4.787 -8.344 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.019 4.674 -6.648 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.482 5.321 -6.027 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.320 4.023 -5.146 1.00 0.00 H new ATOM 134 N HIS A 10 3.204 -0.158 -7.018 1.00 0.00 N ATOM 135 CA HIS A 10 4.033 -1.349 -6.811 1.00 0.00 C ATOM 136 C HIS A 10 5.446 -1.099 -7.340 1.00 0.00 C ATOM 137 O HIS A 10 5.594 -0.565 -8.435 1.00 0.00 O ATOM 138 CB HIS A 10 3.372 -2.527 -7.542 1.00 0.00 C ATOM 139 CG HIS A 10 2.098 -2.982 -6.877 1.00 0.00 C ATOM 140 ND1 HIS A 10 1.945 -4.121 -6.118 1.00 0.00 N ATOM 141 CD2 HIS A 10 0.907 -2.309 -6.860 1.00 0.00 C ATOM 142 CE1 HIS A 10 0.688 -4.119 -5.638 1.00 0.00 C ATOM 143 NE2 HIS A 10 0.022 -3.034 -6.060 1.00 0.00 N ATOM 0 H HIS A 10 3.197 0.146 -7.992 1.00 0.00 H new ATOM 0 HA HIS A 10 4.112 -1.580 -5.749 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.157 -2.237 -8.570 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.072 -3.361 -7.586 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.654 -4.835 -5.951 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.690 -1.384 -7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.273 -4.886 -5.001 1.00 0.00 H new ATOM 151 N CYS A 11 6.482 -1.475 -6.583 1.00 0.00 N ATOM 152 CA CYS A 11 7.878 -1.116 -6.863 1.00 0.00 C ATOM 153 C CYS A 11 8.808 -2.343 -6.850 1.00 0.00 C ATOM 154 O CYS A 11 8.405 -3.450 -6.508 1.00 0.00 O ATOM 155 CB CYS A 11 8.332 -0.078 -5.824 1.00 0.00 C ATOM 156 SG CYS A 11 7.281 1.384 -5.586 1.00 0.00 S ATOM 0 H CYS A 11 6.373 -2.046 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 11 7.937 -0.696 -7.867 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.428 -0.583 -4.863 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.328 0.265 -6.104 1.00 0.00 H new HETATM 161 N NH2 A 12 10.080 -2.156 -7.189 1.00 0.00 N TER 164 NH2 A 12