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 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -170:sc= -0.235 USER MOD Single : A 8 HIS : no HD1:sc= -3.15! K(o=-3.2!,f=-1.2) USER MOD Single : A 10 MET CE :methyl 160:sc= -0.0428 (180deg=-0.512) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.209 0.975 -4.961 1.00 0.00 N ATOM 2 CA GLY A 1 -7.953 -0.430 -4.536 1.00 0.00 C ATOM 3 C GLY A 1 -7.375 -0.439 -3.119 1.00 0.00 C ATOM 4 O GLY A 1 -7.970 0.072 -2.193 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.602 0.980 -5.924 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.887 1.417 -4.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.317 1.510 -4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.879 -1.004 -4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.258 -0.909 -5.226 1.00 0.00 H new ATOM 10 N ASN A 2 -6.210 -1.004 -2.949 1.00 0.00 N ATOM 11 CA ASN A 2 -5.587 -1.031 -1.606 1.00 0.00 C ATOM 12 C ASN A 2 -4.429 -0.048 -1.560 1.00 0.00 C ATOM 13 O ASN A 2 -3.276 -0.415 -1.672 1.00 0.00 O ATOM 14 CB ASN A 2 -5.085 -2.459 -1.389 1.00 0.00 C ATOM 15 CG ASN A 2 -6.213 -3.314 -0.817 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.971 -3.916 -1.552 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.356 -3.393 0.476 1.00 0.00 N ATOM 0 H ASN A 2 -5.666 -1.448 -3.689 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.296 -0.747 -0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.737 -2.881 -2.332 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.234 -2.457 -0.707 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.105 -3.961 0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.719 -2.887 1.091 1.00 0.00 H new ATOM 24 N LEU A 3 -4.729 1.192 -1.337 1.00 0.00 N ATOM 25 CA LEU A 3 -3.642 2.209 -1.209 1.00 0.00 C ATOM 26 C LEU A 3 -2.681 1.622 -0.197 1.00 0.00 C ATOM 27 O LEU A 3 -1.481 1.808 -0.232 1.00 0.00 O ATOM 28 CB LEU A 3 -4.316 3.473 -0.672 1.00 0.00 C ATOM 29 CG LEU A 3 -4.783 4.340 -1.842 1.00 0.00 C ATOM 30 CD1 LEU A 3 -6.232 4.771 -1.613 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.893 5.581 -1.943 1.00 0.00 C ATOM 0 H LEU A 3 -5.677 1.554 -1.237 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.115 2.448 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.165 3.206 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.619 4.032 -0.047 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.717 3.767 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.564 5.389 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.867 3.888 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.299 5.344 -0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.225 6.200 -2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.960 6.153 -1.017 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.860 5.275 -2.107 1.00 0.00 H new ATOM 43 N TRP A 4 -3.258 0.838 0.661 1.00 0.00 N ATOM 44 CA TRP A 4 -2.520 0.090 1.684 1.00 0.00 C ATOM 45 C TRP A 4 -1.155 -0.316 1.166 1.00 0.00 C ATOM 46 O TRP A 4 -0.122 0.167 1.585 1.00 0.00 O ATOM 47 CB TRP A 4 -3.381 -1.156 1.767 1.00 0.00 C ATOM 48 CG TRP A 4 -4.089 -1.209 3.032 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.692 -1.829 4.136 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.347 -0.627 3.291 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.664 -1.636 5.110 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.720 -0.885 4.615 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.171 0.106 2.469 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.928 -0.406 5.125 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.393 0.598 2.953 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.772 0.343 4.288 1.00 0.00 C ATOM 0 H TRP A 4 -4.266 0.684 0.687 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.359 0.637 2.613 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.096 -1.165 0.944 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.757 -2.043 1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.774 -2.386 4.256 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.608 -1.998 6.062 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.877 0.303 1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.210 -0.608 6.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.041 1.170 2.306 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.710 0.723 4.666 1.00 0.00 H new ATOM 67 N ALA A 5 -1.181 -1.228 0.250 1.00 0.00 N ATOM 68 CA ALA A 5 0.051 -1.753 -0.358 1.00 0.00 C ATOM 69 C ALA A 5 1.000 -0.616 -0.746 1.00 0.00 C ATOM 70 O ALA A 5 2.194 -0.806 -0.865 1.00 0.00 O ATOM 71 CB ALA A 5 -0.477 -2.480 -1.587 1.00 0.00 C ATOM 0 H ALA A 5 -2.039 -1.644 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 5 0.631 -2.392 0.307 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.356 -2.922 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.165 -3.266 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.000 -1.773 -2.231 1.00 0.00 H new ATOM 77 N THR A 6 0.483 0.564 -0.932 1.00 0.00 N ATOM 78 CA THR A 6 1.351 1.708 -1.295 1.00 0.00 C ATOM 79 C THR A 6 2.076 2.204 -0.048 1.00 0.00 C ATOM 80 O THR A 6 2.942 3.053 -0.113 1.00 0.00 O ATOM 81 CB THR A 6 0.385 2.770 -1.809 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.594 2.158 -2.637 1.00 0.00 O ATOM 83 CG2 THR A 6 1.155 3.813 -2.612 1.00 0.00 C ATOM 0 H THR A 6 -0.509 0.783 -0.847 1.00 0.00 H new ATOM 0 HA THR A 6 2.110 1.454 -2.035 1.00 0.00 H new ATOM 0 HB THR A 6 -0.106 3.254 -0.965 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.117 2.851 -3.092 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.464 4.572 -2.979 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.904 4.282 -1.975 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.647 3.331 -3.457 1.00 0.00 H new ATOM 91 N GLY A 7 1.725 1.674 1.092 1.00 0.00 N ATOM 92 CA GLY A 7 2.389 2.108 2.345 1.00 0.00 C ATOM 93 C GLY A 7 3.046 0.901 3.013 1.00 0.00 C ATOM 94 O GLY A 7 3.797 1.032 3.959 1.00 0.00 O ATOM 0 H GLY A 7 1.006 0.959 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.137 2.870 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.660 2.559 3.019 1.00 0.00 H new ATOM 98 N HIS A 8 2.769 -0.278 2.525 1.00 0.00 N ATOM 99 CA HIS A 8 3.376 -1.498 3.130 1.00 0.00 C ATOM 100 C HIS A 8 4.787 -1.715 2.578 1.00 0.00 C ATOM 101 O HIS A 8 5.623 -2.332 3.209 1.00 0.00 O ATOM 102 CB HIS A 8 2.455 -2.646 2.717 1.00 0.00 C ATOM 103 CG HIS A 8 3.139 -3.958 2.982 1.00 0.00 C ATOM 104 ND1 HIS A 8 2.677 -4.852 3.937 1.00 0.00 N ATOM 105 CD2 HIS A 8 4.250 -4.542 2.427 1.00 0.00 C ATOM 106 CE1 HIS A 8 3.502 -5.916 3.927 1.00 0.00 C ATOM 107 NE2 HIS A 8 4.478 -5.778 3.026 1.00 0.00 N ATOM 0 H HIS A 8 2.149 -0.449 1.734 1.00 0.00 H new ATOM 0 HA HIS A 8 3.468 -1.420 4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.519 -2.593 3.273 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.203 -2.562 1.660 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.855 -4.109 1.645 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.388 -6.777 4.570 1.00 0.00 H new ATOM 0 HE2 HIS A 8 5.229 -6.437 2.821 1.00 0.00 H new ATOM 115 N PHE A 9 5.059 -1.215 1.404 1.00 0.00 N ATOM 116 CA PHE A 9 6.416 -1.393 0.813 1.00 0.00 C ATOM 117 C PHE A 9 7.298 -0.188 1.142 1.00 0.00 C ATOM 118 O PHE A 9 8.491 -0.313 1.340 1.00 0.00 O ATOM 119 CB PHE A 9 6.182 -1.491 -0.694 1.00 0.00 C ATOM 120 CG PHE A 9 5.765 -2.898 -1.049 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.716 -3.924 -1.080 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.426 -3.177 -1.346 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.330 -5.228 -1.409 1.00 0.00 C ATOM 124 CE2 PHE A 9 4.038 -4.482 -1.675 1.00 0.00 C ATOM 125 CZ PHE A 9 4.990 -5.507 -1.706 1.00 0.00 C ATOM 0 H PHE A 9 4.400 -0.691 0.828 1.00 0.00 H new ATOM 0 HA PHE A 9 6.924 -2.274 1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.411 -0.784 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.091 -1.223 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.749 -3.709 -0.850 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.692 -2.386 -1.321 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.065 -6.019 -1.434 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.005 -4.697 -1.905 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.691 -6.514 -1.959 1.00 0.00 H new ATOM 135 N MET A 10 6.719 0.977 1.213 1.00 0.00 N ATOM 136 CA MET A 10 7.513 2.190 1.541 1.00 0.00 C ATOM 137 C MET A 10 7.196 2.619 2.968 1.00 0.00 C ATOM 138 O MET A 10 7.973 3.301 3.606 1.00 0.00 O ATOM 139 CB MET A 10 7.053 3.252 0.542 1.00 0.00 C ATOM 140 CG MET A 10 7.954 3.215 -0.695 1.00 0.00 C ATOM 141 SD MET A 10 6.994 2.658 -2.124 1.00 0.00 S ATOM 142 CE MET A 10 8.043 1.251 -2.568 1.00 0.00 C ATOM 0 H MET A 10 5.724 1.141 1.057 1.00 0.00 H new ATOM 0 HA MET A 10 8.588 2.025 1.476 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.017 3.072 0.256 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.090 4.239 1.002 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.369 4.205 -0.886 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.796 2.544 -0.525 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.476 0.555 -3.187 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.911 1.606 -3.123 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.374 0.744 -1.662 1.00 0.00 H new HETATM 152 N NH2 A 11 6.068 2.238 3.497 1.00 0.00 N TER 155 NH2 A 11