USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=5 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+ 156:sc= 1.24 (180deg=0.833) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.37 F(o=-3!,f=-1.4) 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 -71:sc= -0.156 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.088 2.419 10.836 1.00 0.00 N ATOM 8 CA MET A 1 4.462 3.098 9.598 1.00 0.00 C ATOM 9 C MET A 1 4.928 2.100 8.543 1.00 0.00 C ATOM 10 O MET A 1 6.085 1.679 8.538 1.00 0.00 O ATOM 11 CB MET A 1 5.563 4.130 9.861 1.00 0.00 C ATOM 12 CG MET A 1 5.104 5.322 10.689 1.00 0.00 C ATOM 13 SD MET A 1 4.666 4.874 12.380 1.00 0.00 S ATOM 14 CE MET A 1 4.219 6.474 13.048 1.00 0.00 C ATOM 0 H1 MET A 1 4.169 3.082 11.633 1.00 0.00 H new ATOM 0 H2 MET A 1 3.107 2.082 10.764 1.00 0.00 H new ATOM 0 H3 MET A 1 4.722 1.609 10.993 1.00 0.00 H new ATOM 0 HA MET A 1 3.577 3.611 9.221 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.391 3.641 10.374 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.947 4.489 8.906 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.896 6.070 10.710 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.243 5.784 10.206 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.923 6.363 14.091 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.074 7.147 12.983 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.387 6.887 12.477 1.00 0.00 H new ATOM 24 N ASN A 2 4.017 1.725 7.650 1.00 0.00 N ATOM 25 CA ASN A 2 4.334 0.778 6.586 1.00 0.00 C ATOM 26 C ASN A 2 4.338 1.464 5.228 1.00 0.00 C ATOM 27 O ASN A 2 4.763 0.874 4.235 1.00 0.00 O ATOM 28 CB ASN A 2 3.320 -0.369 6.566 1.00 0.00 C ATOM 29 CG ASN A 2 3.587 -1.358 5.442 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.181 -1.002 4.223 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 4.165 -2.422 5.663 1.00 0.00 N flip ATOM 0 H ASN A 2 3.054 2.062 7.642 1.00 0.00 H new ATOM 0 HA ASN A 2 5.329 0.380 6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.349 -0.893 7.522 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.315 0.039 6.456 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.459 -2.655 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.350 -3.070 4.898 1.00 0.00 H new ATOM 38 N TRP A 3 3.882 2.716 5.193 1.00 0.00 N ATOM 39 CA TRP A 3 3.809 3.464 3.947 1.00 0.00 C ATOM 40 C TRP A 3 4.942 3.084 3.012 1.00 0.00 C ATOM 41 O TRP A 3 4.702 2.441 1.991 1.00 0.00 O ATOM 42 CB TRP A 3 3.797 4.970 4.213 1.00 0.00 C ATOM 43 CG TRP A 3 4.934 5.473 5.047 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.039 5.447 6.402 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.122 6.091 4.565 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.221 6.033 6.795 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.903 6.435 5.678 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.588 6.385 3.294 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.136 7.067 5.548 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.812 7.010 3.158 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.574 7.348 4.282 1.00 0.00 C ATOM 0 H TRP A 3 3.559 3.229 6.013 1.00 0.00 H new ATOM 0 HA TRP A 3 2.872 3.202 3.455 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.808 5.493 3.257 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.861 5.229 4.707 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.303 5.028 7.072 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.536 6.148 7.758 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.003 6.129 2.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.726 7.326 6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.186 7.241 2.171 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.526 7.840 4.148 1.00 0.00 H new ATOM 62 N THR A 4 6.167 3.436 3.398 1.00 0.00 N ATOM 63 CA THR A 4 7.357 3.161 2.600 1.00 0.00 C ATOM 64 C THR A 4 6.993 2.899 1.138 1.00 0.00 C ATOM 65 O THR A 4 7.498 1.965 0.516 1.00 0.00 O ATOM 66 CB THR A 4 8.139 1.957 3.161 1.00 0.00 C ATOM 67 OG1 THR A 4 8.227 2.059 4.587 1.00 0.00 O ATOM 68 CG2 THR A 4 9.543 1.897 2.574 1.00 0.00 C ATOM 0 H THR A 4 6.361 3.921 4.274 1.00 0.00 H new ATOM 0 HA THR A 4 7.990 4.047 2.652 1.00 0.00 H new ATOM 0 HB THR A 4 7.606 1.047 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.723 1.291 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.073 1.039 2.986 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.480 1.799 1.490 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.082 2.811 2.825 1.00 0.00 H new ATOM 76 N GLY A 5 6.110 3.737 0.597 1.00 0.00 N ATOM 77 CA GLY A 5 5.674 3.563 -0.773 1.00 0.00 C ATOM 78 C GLY A 5 4.779 4.690 -1.260 1.00 0.00 C ATOM 79 O GLY A 5 3.955 4.492 -2.149 1.00 0.00 O ATOM 0 H GLY A 5 5.692 4.530 1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.548 3.495 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.138 2.618 -0.861 1.00 0.00 H new ATOM 83 N LEU A 6 4.930 5.872 -0.668 1.00 0.00 N ATOM 84 CA LEU A 6 4.126 7.035 -1.057 1.00 0.00 C ATOM 85 C LEU A 6 4.968 8.114 -1.731 1.00 0.00 C ATOM 86 O LEU A 6 4.557 9.272 -1.816 1.00 0.00 O ATOM 87 CB LEU A 6 3.441 7.623 0.165 1.00 0.00 C ATOM 88 CG LEU A 6 4.346 7.786 1.390 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.296 8.964 1.223 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.525 7.945 2.655 1.00 0.00 C ATOM 0 H LEU A 6 5.599 6.053 0.081 1.00 0.00 H new ATOM 0 HA LEU A 6 3.383 6.690 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.031 8.598 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.599 6.985 0.435 1.00 0.00 H new ATOM 0 HG LEU A 6 4.943 6.879 1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.925 9.053 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.924 8.803 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.720 9.880 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.192 8.059 3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.891 8.828 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.901 7.063 2.797 1.00 0.00 H new ATOM 102 N TYR A 7 6.135 7.727 -2.209 1.00 0.00 N ATOM 103 CA TYR A 7 7.042 8.657 -2.873 1.00 0.00 C ATOM 104 C TYR A 7 7.329 8.215 -4.303 1.00 0.00 C ATOM 105 O TYR A 7 7.325 9.027 -5.228 1.00 0.00 O ATOM 106 CB TYR A 7 8.350 8.788 -2.089 1.00 0.00 C ATOM 107 CG TYR A 7 8.884 7.466 -1.605 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.133 6.691 -0.744 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.119 6.983 -2.019 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.581 5.480 -0.304 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.585 5.759 -1.575 1.00 0.00 C ATOM 112 CZ TYR A 7 9.809 5.009 -0.716 1.00 0.00 C ATOM 113 OH TYR A 7 10.260 3.787 -0.272 1.00 0.00 O ATOM 0 H TYR A 7 6.483 6.770 -2.152 1.00 0.00 H new ATOM 0 HA TYR A 7 6.555 9.631 -2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.099 9.266 -2.721 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.189 9.443 -1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.171 7.051 -0.412 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.722 7.570 -2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.974 4.891 0.367 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.548 5.393 -1.898 1.00 0.00 H new ATOM 0 HH TYR A 7 11.142 3.604 -0.658 1.00 0.00 H new ATOM 123 N THR A 8 7.579 6.922 -4.476 1.00 0.00 N ATOM 124 CA THR A 8 7.860 6.368 -5.794 1.00 0.00 C ATOM 125 C THR A 8 7.204 5.005 -5.964 1.00 0.00 C ATOM 126 O THR A 8 7.405 4.326 -6.970 1.00 0.00 O ATOM 127 CB THR A 8 9.374 6.234 -6.041 1.00 0.00 C ATOM 128 OG1 THR A 8 9.965 5.423 -5.021 1.00 0.00 O ATOM 129 CG2 THR A 8 10.045 7.599 -6.063 1.00 0.00 C ATOM 0 H THR A 8 7.593 6.238 -3.719 1.00 0.00 H new ATOM 0 HA THR A 8 7.445 7.063 -6.524 1.00 0.00 H new ATOM 0 HB THR A 8 9.520 5.762 -7.012 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.971 5.916 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.114 7.476 -6.239 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.613 8.204 -6.860 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.890 8.096 -5.106 1.00 0.00 H new ATOM 137 N LEU A 9 6.415 4.615 -4.969 1.00 0.00 N ATOM 138 CA LEU A 9 5.720 3.333 -4.999 1.00 0.00 C ATOM 139 C LEU A 9 4.227 3.518 -4.746 1.00 0.00 C ATOM 140 O LEU A 9 3.513 2.555 -4.484 1.00 0.00 O ATOM 141 CB LEU A 9 6.304 2.364 -3.962 1.00 0.00 C ATOM 142 CG LEU A 9 7.657 1.728 -4.313 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.620 1.104 -5.701 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.778 2.750 -4.216 1.00 0.00 C ATOM 0 H LEU A 9 6.240 5.169 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 9 5.860 2.908 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.411 2.897 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.582 1.564 -3.796 1.00 0.00 H new ATOM 0 HG LEU A 9 7.853 0.937 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.590 0.660 -5.926 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.851 0.332 -5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.392 1.873 -6.440 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.726 2.275 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.585 3.568 -4.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.828 3.140 -3.199 1.00 0.00 H new ATOM 156 N LEU A 10 3.773 4.765 -4.803 1.00 0.00 N ATOM 157 CA LEU A 10 2.363 5.090 -4.597 1.00 0.00 C ATOM 158 C LEU A 10 1.458 4.113 -5.338 1.00 0.00 C ATOM 159 O LEU A 10 0.691 3.372 -4.725 1.00 0.00 O ATOM 160 CB LEU A 10 2.073 6.516 -5.071 1.00 0.00 C ATOM 161 CG LEU A 10 2.810 7.623 -4.314 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.293 7.622 -4.659 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.194 8.979 -4.623 1.00 0.00 C ATOM 0 H LEU A 10 4.365 5.574 -4.992 1.00 0.00 H new ATOM 0 HA LEU A 10 2.156 5.012 -3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.330 6.589 -6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.001 6.696 -4.991 1.00 0.00 H new ATOM 0 HG LEU A 10 2.709 7.430 -3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.795 8.418 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.729 6.661 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.418 7.787 -5.729 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.730 9.755 -4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.263 9.175 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.147 8.980 -4.321 1.00 0.00 H new