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+ -144:sc= 0.951 (180deg=-0.417!) USER MOD Single : A 2 ASN : amide:sc= -1.86! K(o=-1.9!,f=-1.2) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -86:sc= 0.00457 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.648 0.000 9.837 1.00 0.00 N ATOM 8 CA MET A 1 3.687 0.981 8.760 1.00 0.00 C ATOM 9 C MET A 1 4.357 0.402 7.518 1.00 0.00 C ATOM 10 O MET A 1 5.488 -0.082 7.578 1.00 0.00 O ATOM 11 CB MET A 1 4.424 2.247 9.213 1.00 0.00 C ATOM 12 CG MET A 1 5.833 1.991 9.731 1.00 0.00 C ATOM 13 SD MET A 1 5.850 1.177 11.341 1.00 0.00 S ATOM 14 CE MET A 1 7.612 1.050 11.637 1.00 0.00 C ATOM 0 H1 MET A 1 2.762 0.106 10.372 1.00 0.00 H new ATOM 0 H2 MET A 1 3.697 -0.958 9.436 1.00 0.00 H new ATOM 0 H3 MET A 1 4.457 0.151 10.473 1.00 0.00 H new ATOM 0 HA MET A 1 2.660 1.242 8.507 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.476 2.944 8.376 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.843 2.733 9.996 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.373 1.375 9.012 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.366 2.939 9.803 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.786 0.566 12.598 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.072 0.459 10.845 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.052 2.047 11.648 1.00 0.00 H new ATOM 24 N ASN A 2 3.651 0.450 6.392 1.00 0.00 N ATOM 25 CA ASN A 2 4.183 -0.066 5.136 1.00 0.00 C ATOM 26 C ASN A 2 4.106 0.991 4.041 1.00 0.00 C ATOM 27 O ASN A 2 4.414 0.716 2.883 1.00 0.00 O ATOM 28 CB ASN A 2 3.420 -1.318 4.697 1.00 0.00 C ATOM 29 CG ASN A 2 4.130 -2.067 3.581 1.00 0.00 C ATOM 30 OD1 ASN A 2 4.871 -3.018 3.833 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.918 -1.634 2.341 1.00 0.00 N ATOM 0 H ASN A 2 2.711 0.840 6.324 1.00 0.00 H new ATOM 0 HA ASN A 2 5.228 -0.328 5.301 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.293 -1.981 5.553 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.422 -1.034 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.377 -2.094 1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.296 -0.842 2.177 1.00 0.00 H new ATOM 38 N TRP A 3 3.702 2.204 4.411 1.00 0.00 N ATOM 39 CA TRP A 3 3.590 3.287 3.442 1.00 0.00 C ATOM 40 C TRP A 3 4.842 3.385 2.602 1.00 0.00 C ATOM 41 O TRP A 3 4.800 3.899 1.486 1.00 0.00 O ATOM 42 CB TRP A 3 3.371 4.624 4.128 1.00 0.00 C ATOM 43 CG TRP A 3 4.454 4.968 5.096 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.474 4.693 6.423 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.679 5.640 4.804 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.627 5.178 6.990 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.384 5.764 6.010 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.241 6.155 3.641 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.625 6.386 6.083 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.475 6.770 3.710 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.156 6.882 4.926 1.00 0.00 C ATOM 0 H TRP A 3 3.449 2.459 5.366 1.00 0.00 H new ATOM 0 HA TRP A 3 2.732 3.059 2.810 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.304 5.407 3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.416 4.605 4.652 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.696 4.168 6.957 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.878 5.113 7.976 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.720 6.075 2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.151 6.474 7.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.921 7.170 2.812 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.119 7.370 4.951 1.00 0.00 H new ATOM 62 N THR A 4 5.955 2.900 3.159 1.00 0.00 N ATOM 63 CA THR A 4 7.239 2.939 2.477 1.00 0.00 C ATOM 64 C THR A 4 7.053 2.782 0.975 1.00 0.00 C ATOM 65 O THR A 4 7.074 1.671 0.443 1.00 0.00 O ATOM 66 CB THR A 4 8.191 1.842 2.988 1.00 0.00 C ATOM 67 OG1 THR A 4 8.293 1.905 4.416 1.00 0.00 O ATOM 68 CG2 THR A 4 9.573 1.994 2.372 1.00 0.00 C ATOM 0 H THR A 4 5.986 2.475 4.086 1.00 0.00 H new ATOM 0 HA THR A 4 7.685 3.910 2.692 1.00 0.00 H new ATOM 0 HB THR A 4 7.783 0.875 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.899 1.203 4.732 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.228 1.208 2.748 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.498 1.916 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.985 2.967 2.638 1.00 0.00 H new ATOM 76 N GLY A 5 6.862 3.907 0.302 1.00 0.00 N ATOM 77 CA GLY A 5 6.640 3.894 -1.124 1.00 0.00 C ATOM 78 C GLY A 5 5.580 4.898 -1.542 1.00 0.00 C ATOM 79 O GLY A 5 5.208 4.967 -2.707 1.00 0.00 O ATOM 0 H GLY A 5 6.857 4.835 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.574 4.117 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.336 2.895 -1.435 1.00 0.00 H new ATOM 83 N LEU A 6 5.094 5.681 -0.583 1.00 0.00 N ATOM 84 CA LEU A 6 4.060 6.679 -0.850 1.00 0.00 C ATOM 85 C LEU A 6 4.643 7.940 -1.478 1.00 0.00 C ATOM 86 O LEU A 6 4.007 8.995 -1.495 1.00 0.00 O ATOM 87 CB LEU A 6 3.320 7.014 0.448 1.00 0.00 C ATOM 88 CG LEU A 6 3.910 8.137 1.331 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.411 7.998 2.761 1.00 0.00 C ATOM 90 CD2 LEU A 6 5.432 8.134 1.323 1.00 0.00 C ATOM 0 H LEU A 6 5.400 5.644 0.389 1.00 0.00 H new ATOM 0 HA LEU A 6 3.356 6.258 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.297 7.289 0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.265 6.106 1.049 1.00 0.00 H new ATOM 0 HG LEU A 6 3.575 9.085 0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.834 8.795 3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.323 8.068 2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.718 7.032 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.801 8.940 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.796 7.179 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.791 8.281 0.304 1.00 0.00 H new ATOM 102 N TYR A 7 5.848 7.814 -2.004 1.00 0.00 N ATOM 103 CA TYR A 7 6.537 8.931 -2.629 1.00 0.00 C ATOM 104 C TYR A 7 7.033 8.574 -4.028 1.00 0.00 C ATOM 105 O TYR A 7 7.098 9.433 -4.908 1.00 0.00 O ATOM 106 CB TYR A 7 7.707 9.384 -1.754 1.00 0.00 C ATOM 107 CG TYR A 7 8.580 8.247 -1.289 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.041 7.213 -0.544 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.932 8.196 -1.600 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.807 6.167 -0.122 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.718 7.141 -1.174 1.00 0.00 C ATOM 112 CZ TYR A 7 10.149 6.126 -0.434 1.00 0.00 C ATOM 113 OH TYR A 7 10.922 5.070 -0.009 1.00 0.00 O ATOM 0 H TYR A 7 6.375 6.941 -2.011 1.00 0.00 H new ATOM 0 HA TYR A 7 5.824 9.749 -2.728 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.316 10.095 -2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.317 9.913 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.991 7.235 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.376 8.990 -2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.362 5.371 0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.769 7.112 -1.419 1.00 0.00 H new ATOM 0 HH TYR A 7 11.844 5.196 -0.315 1.00 0.00 H new ATOM 123 N THR A 8 7.382 7.304 -4.233 1.00 0.00 N ATOM 124 CA THR A 8 7.877 6.851 -5.531 1.00 0.00 C ATOM 125 C THR A 8 7.420 5.430 -5.846 1.00 0.00 C ATOM 126 O THR A 8 7.900 4.814 -6.798 1.00 0.00 O ATOM 127 CB THR A 8 9.414 6.894 -5.594 1.00 0.00 C ATOM 128 OG1 THR A 8 9.965 6.035 -4.589 1.00 0.00 O ATOM 129 CG2 THR A 8 9.930 8.312 -5.397 1.00 0.00 C ATOM 0 H THR A 8 7.331 6.575 -3.521 1.00 0.00 H new ATOM 0 HA THR A 8 7.461 7.536 -6.270 1.00 0.00 H new ATOM 0 HB THR A 8 9.725 6.550 -6.580 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.036 6.525 -3.743 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.019 8.313 -5.446 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.531 8.957 -6.180 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.610 8.683 -4.423 1.00 0.00 H new ATOM 137 N LEU A 9 6.489 4.920 -5.052 1.00 0.00 N ATOM 138 CA LEU A 9 5.975 3.566 -5.250 1.00 0.00 C ATOM 139 C LEU A 9 4.487 3.488 -4.923 1.00 0.00 C ATOM 140 O LEU A 9 3.934 2.403 -4.768 1.00 0.00 O ATOM 141 CB LEU A 9 6.751 2.570 -4.389 1.00 0.00 C ATOM 142 CG LEU A 9 8.249 2.483 -4.684 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.944 1.636 -3.633 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.489 1.913 -6.074 1.00 0.00 C ATOM 0 H LEU A 9 6.073 5.419 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 9 6.108 3.309 -6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.618 2.839 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.313 1.581 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 9 8.667 3.489 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.010 1.582 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.800 2.085 -2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.522 0.631 -3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.561 1.859 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.058 0.914 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.020 2.557 -6.817 1.00 0.00 H new ATOM 156 N LEU A 10 3.859 4.650 -4.805 1.00 0.00 N ATOM 157 CA LEU A 10 2.434 4.745 -4.505 1.00 0.00 C ATOM 158 C LEU A 10 1.634 3.709 -5.288 1.00 0.00 C ATOM 159 O LEU A 10 1.126 2.744 -4.718 1.00 0.00 O ATOM 160 CB LEU A 10 1.922 6.152 -4.830 1.00 0.00 C ATOM 161 CG LEU A 10 2.543 7.283 -4.002 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.996 7.513 -4.393 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.739 8.565 -4.168 1.00 0.00 C ATOM 0 H LEU A 10 4.321 5.553 -4.914 1.00 0.00 H new ATOM 0 HA LEU A 10 2.299 4.546 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.107 6.353 -5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.842 6.170 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 10 2.518 6.987 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.412 8.320 -3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.568 6.601 -4.222 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.051 7.783 -5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.193 9.358 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.732 8.857 -5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.716 8.399 -3.831 1.00 0.00 H new