USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 158:sc= 1.15 (180deg=0.808) USER MOD Single : A 2 ASN : amide:sc= -1.15! K(o=-1.2!,f=-0.55) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot -78:sc= -1.67! USER MOD Single : A 8 THR OG1 : rot -91:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 7.815 -0.594 9.202 1.00 0.00 N ATOM 8 CA MET A 1 7.256 0.367 8.257 1.00 0.00 C ATOM 9 C MET A 1 7.594 -0.018 6.821 1.00 0.00 C ATOM 10 O MET A 1 8.738 0.117 6.387 1.00 0.00 O ATOM 11 CB MET A 1 7.780 1.775 8.552 1.00 0.00 C ATOM 12 CG MET A 1 7.277 2.360 9.862 1.00 0.00 C ATOM 13 SD MET A 1 7.917 1.491 11.307 1.00 0.00 S ATOM 14 CE MET A 1 7.173 2.441 12.630 1.00 0.00 C ATOM 0 H1 MET A 1 7.907 -0.148 10.137 1.00 0.00 H new ATOM 0 H2 MET A 1 7.185 -1.419 9.272 1.00 0.00 H new ATOM 0 H3 MET A 1 8.752 -0.901 8.872 1.00 0.00 H new ATOM 0 HA MET A 1 6.172 0.357 8.373 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.870 1.749 8.572 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.492 2.437 7.736 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.563 3.410 9.919 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.188 2.325 9.876 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.475 2.025 13.591 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.503 3.478 12.563 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.087 2.399 12.542 1.00 0.00 H new ATOM 24 N ASN A 2 6.594 -0.502 6.091 1.00 0.00 N ATOM 25 CA ASN A 2 6.792 -0.902 4.702 1.00 0.00 C ATOM 26 C ASN A 2 6.000 0.005 3.765 1.00 0.00 C ATOM 27 O ASN A 2 5.700 -0.366 2.629 1.00 0.00 O ATOM 28 CB ASN A 2 6.372 -2.359 4.496 1.00 0.00 C ATOM 29 CG ASN A 2 7.071 -3.011 3.313 1.00 0.00 C ATOM 30 OD1 ASN A 2 7.248 -4.229 3.282 1.00 0.00 O ATOM 31 ND2 ASN A 2 7.481 -2.207 2.334 1.00 0.00 N ATOM 0 H ASN A 2 5.642 -0.626 6.436 1.00 0.00 H new ATOM 0 HA ASN A 2 7.853 -0.807 4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.591 -2.927 5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.293 -2.404 4.345 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.960 -2.596 1.522 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.316 -1.202 2.396 1.00 0.00 H new ATOM 38 N TRP A 3 5.654 1.194 4.246 1.00 0.00 N ATOM 39 CA TRP A 3 4.910 2.143 3.431 1.00 0.00 C ATOM 40 C TRP A 3 5.808 2.764 2.391 1.00 0.00 C ATOM 41 O TRP A 3 5.338 3.495 1.524 1.00 0.00 O ATOM 42 CB TRP A 3 4.312 3.254 4.275 1.00 0.00 C ATOM 43 CG TRP A 3 5.329 4.058 5.016 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.771 3.835 6.276 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.032 5.207 4.539 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.681 4.798 6.638 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.860 5.651 5.581 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.035 5.910 3.338 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.675 6.768 5.454 1.00 0.00 C ATOM 50 CZ3 TRP A 3 6.848 7.016 3.209 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.657 7.439 4.264 1.00 0.00 C ATOM 0 H TRP A 3 5.875 1.520 5.187 1.00 0.00 H new ATOM 0 HA TRP A 3 4.105 1.588 2.950 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.736 3.918 3.631 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.614 2.819 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.454 3.017 6.906 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.146 4.867 7.543 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.408 5.593 2.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.303 7.096 6.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.859 7.563 2.278 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.280 8.312 4.138 1.00 0.00 H new ATOM 62 N THR A 4 7.101 2.487 2.500 1.00 0.00 N ATOM 63 CA THR A 4 8.068 3.029 1.568 1.00 0.00 C ATOM 64 C THR A 4 7.617 2.776 0.132 1.00 0.00 C ATOM 65 O THR A 4 8.041 1.812 -0.506 1.00 0.00 O ATOM 66 CB THR A 4 9.468 2.420 1.785 1.00 0.00 C ATOM 67 OG1 THR A 4 9.893 2.645 3.134 1.00 0.00 O ATOM 68 CG2 THR A 4 10.482 3.023 0.825 1.00 0.00 C ATOM 0 H THR A 4 7.499 1.890 3.225 1.00 0.00 H new ATOM 0 HA THR A 4 8.131 4.102 1.748 1.00 0.00 H new ATOM 0 HB THR A 4 9.405 1.349 1.593 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.782 2.254 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.460 2.575 1.000 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.172 2.827 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.541 4.099 0.987 1.00 0.00 H new ATOM 76 N GLY A 5 6.742 3.645 -0.361 1.00 0.00 N ATOM 77 CA GLY A 5 6.221 3.497 -1.703 1.00 0.00 C ATOM 78 C GLY A 5 4.871 4.177 -1.890 1.00 0.00 C ATOM 79 O GLY A 5 4.092 3.780 -2.753 1.00 0.00 O ATOM 0 H GLY A 5 6.384 4.452 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.935 3.915 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.124 2.436 -1.935 1.00 0.00 H new ATOM 83 N LEU A 6 4.585 5.186 -1.066 1.00 0.00 N ATOM 84 CA LEU A 6 3.327 5.934 -1.161 1.00 0.00 C ATOM 85 C LEU A 6 3.590 7.376 -1.571 1.00 0.00 C ATOM 86 O LEU A 6 2.714 8.234 -1.466 1.00 0.00 O ATOM 87 CB LEU A 6 2.595 5.922 0.183 1.00 0.00 C ATOM 88 CG LEU A 6 3.465 6.250 1.403 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.901 7.710 1.409 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.740 5.926 2.698 1.00 0.00 C ATOM 0 H LEU A 6 5.207 5.506 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 6 2.707 5.452 -1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.775 6.639 0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.151 4.937 0.328 1.00 0.00 H new ATOM 0 HG LEU A 6 4.356 5.626 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.515 7.903 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.479 7.921 0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.021 8.352 1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.382 6.169 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.823 6.512 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.495 4.864 2.722 1.00 0.00 H new ATOM 102 N TYR A 7 4.798 7.627 -2.043 1.00 0.00 N ATOM 103 CA TYR A 7 5.204 8.968 -2.436 1.00 0.00 C ATOM 104 C TYR A 7 5.969 8.982 -3.763 1.00 0.00 C ATOM 105 O TYR A 7 5.618 9.730 -4.676 1.00 0.00 O ATOM 106 CB TYR A 7 6.068 9.575 -1.331 1.00 0.00 C ATOM 107 CG TYR A 7 7.181 8.658 -0.894 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.892 7.399 -0.395 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.514 9.030 -1.009 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.883 6.539 -0.025 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.525 8.167 -0.630 1.00 0.00 C ATOM 112 CZ TYR A 7 9.204 6.919 -0.139 1.00 0.00 C ATOM 113 OH TYR A 7 10.203 6.052 0.235 1.00 0.00 O ATOM 0 H TYR A 7 5.520 6.917 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 7 4.301 9.560 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.494 10.515 -1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.439 9.812 -0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.861 7.092 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.764 10.006 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.634 5.560 0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.559 8.468 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 7 10.286 6.050 1.211 1.00 0.00 H new ATOM 123 N THR A 8 7.012 8.158 -3.867 1.00 0.00 N ATOM 124 CA THR A 8 7.828 8.113 -5.081 1.00 0.00 C ATOM 125 C THR A 8 7.572 6.863 -5.911 1.00 0.00 C ATOM 126 O THR A 8 8.114 6.715 -7.008 1.00 0.00 O ATOM 127 CB THR A 8 9.329 8.190 -4.750 1.00 0.00 C ATOM 128 OG1 THR A 8 9.664 7.209 -3.759 1.00 0.00 O ATOM 129 CG2 THR A 8 9.703 9.577 -4.247 1.00 0.00 C ATOM 0 H THR A 8 7.310 7.517 -3.132 1.00 0.00 H new ATOM 0 HA THR A 8 7.535 8.983 -5.668 1.00 0.00 H new ATOM 0 HB THR A 8 9.890 7.989 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.574 7.602 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.769 9.607 -4.020 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.475 10.316 -5.015 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.133 9.803 -3.346 1.00 0.00 H new ATOM 137 N LEU A 9 6.750 5.971 -5.391 1.00 0.00 N ATOM 138 CA LEU A 9 6.424 4.732 -6.093 1.00 0.00 C ATOM 139 C LEU A 9 4.924 4.593 -6.261 1.00 0.00 C ATOM 140 O LEU A 9 4.425 4.357 -7.361 1.00 0.00 O ATOM 141 CB LEU A 9 6.982 3.517 -5.347 1.00 0.00 C ATOM 142 CG LEU A 9 8.472 3.223 -5.566 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.781 3.083 -7.051 1.00 0.00 C ATOM 144 CD2 LEU A 9 9.338 4.303 -4.937 1.00 0.00 C ATOM 0 H LEU A 9 6.293 6.076 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 9 6.887 4.775 -7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.813 3.661 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.410 2.638 -5.645 1.00 0.00 H new ATOM 0 HG LEU A 9 8.704 2.277 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.843 2.875 -7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.196 2.264 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.526 4.010 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.389 4.071 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.102 5.267 -5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.144 4.346 -3.865 1.00 0.00 H new ATOM 156 N LEU A 10 4.227 4.756 -5.154 1.00 0.00 N ATOM 157 CA LEU A 10 2.768 4.670 -5.111 1.00 0.00 C ATOM 158 C LEU A 10 2.270 3.266 -5.441 1.00 0.00 C ATOM 159 O LEU A 10 1.738 2.572 -4.575 1.00 0.00 O ATOM 160 CB LEU A 10 2.162 5.705 -6.056 1.00 0.00 C ATOM 161 CG LEU A 10 2.881 7.058 -6.047 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.063 8.104 -6.790 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.171 7.508 -4.620 1.00 0.00 C ATOM 0 H LEU A 10 4.654 4.954 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 10 2.445 4.886 -4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.174 5.306 -7.070 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.117 5.859 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 10 3.834 6.942 -6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.590 9.058 -6.773 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.920 7.787 -7.823 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.092 8.217 -6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.682 8.471 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.234 7.605 -4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.805 6.771 -4.128 1.00 0.00 H new