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+ 144:sc= 1.23 (180deg=1.03) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.32 F(o=-2.9!,f=-1.3) 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 -94:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 6.417 1.977 11.001 1.00 0.00 N ATOM 8 CA MET A 1 6.549 2.673 9.726 1.00 0.00 C ATOM 9 C MET A 1 6.835 1.689 8.595 1.00 0.00 C ATOM 10 O MET A 1 7.886 1.050 8.566 1.00 0.00 O ATOM 11 CB MET A 1 7.665 3.718 9.799 1.00 0.00 C ATOM 12 CG MET A 1 7.349 4.890 10.716 1.00 0.00 C ATOM 13 SD MET A 1 7.250 4.415 12.453 1.00 0.00 S ATOM 14 CE MET A 1 6.887 5.993 13.217 1.00 0.00 C ATOM 0 H1 MET A 1 6.820 2.563 11.760 1.00 0.00 H new ATOM 0 H2 MET A 1 5.411 1.800 11.197 1.00 0.00 H new ATOM 0 H3 MET A 1 6.926 1.071 10.956 1.00 0.00 H new ATOM 0 HA MET A 1 5.604 3.175 9.519 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.580 3.236 10.143 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.862 4.096 8.796 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.116 5.655 10.597 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.403 5.338 10.412 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.796 5.863 14.295 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.693 6.695 13.003 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.951 6.383 12.818 1.00 0.00 H new ATOM 24 N ASN A 2 5.891 1.575 7.665 1.00 0.00 N ATOM 25 CA ASN A 2 6.040 0.672 6.530 1.00 0.00 C ATOM 26 C ASN A 2 5.736 1.387 5.220 1.00 0.00 C ATOM 27 O ASN A 2 6.021 0.860 4.145 1.00 0.00 O ATOM 28 CB ASN A 2 5.107 -0.533 6.672 1.00 0.00 C ATOM 29 CG ASN A 2 5.184 -1.470 5.478 1.00 0.00 C ATOM 30 OD1 ASN A 2 4.529 -1.092 4.379 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 5.837 -2.511 5.534 1.00 0.00 N flip ATOM 0 H ASN A 2 5.015 2.097 7.676 1.00 0.00 H new ATOM 0 HA ASN A 2 7.075 0.330 6.517 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.363 -1.082 7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.081 -0.183 6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.323 -2.762 6.395 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.892 -3.123 4.720 1.00 0.00 H new ATOM 38 N TRP A 3 5.174 2.591 5.318 1.00 0.00 N ATOM 39 CA TRP A 3 4.809 3.360 4.139 1.00 0.00 C ATOM 40 C TRP A 3 5.777 3.108 2.997 1.00 0.00 C ATOM 41 O TRP A 3 5.411 2.465 2.014 1.00 0.00 O ATOM 42 CB TRP A 3 4.722 4.852 4.468 1.00 0.00 C ATOM 43 CG TRP A 3 5.942 5.423 5.121 1.00 0.00 C ATOM 44 CD1 TRP A 3 6.287 5.350 6.434 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.971 6.167 4.479 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.466 6.024 6.651 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.905 6.533 5.458 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.179 6.555 3.166 1.00 0.00 C ATOM 49 CZ2 TRP A 3 9.039 7.281 5.154 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.304 7.295 2.858 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.222 7.654 3.851 1.00 0.00 C ATOM 0 H TRP A 3 4.963 3.051 6.204 1.00 0.00 H new ATOM 0 HA TRP A 3 3.823 3.028 3.815 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.529 5.402 3.547 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.866 5.016 5.123 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.718 4.837 7.196 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.935 6.127 7.551 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.473 6.283 2.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.749 7.557 5.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.477 7.601 1.837 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.091 8.236 3.584 1.00 0.00 H new ATOM 62 N THR A 4 7.015 3.570 3.163 1.00 0.00 N ATOM 63 CA THR A 4 8.056 3.425 2.151 1.00 0.00 C ATOM 64 C THR A 4 7.459 3.163 0.768 1.00 0.00 C ATOM 65 O THR A 4 7.931 2.300 0.027 1.00 0.00 O ATOM 66 CB THR A 4 9.030 2.286 2.514 1.00 0.00 C ATOM 67 OG1 THR A 4 9.353 2.348 3.908 1.00 0.00 O ATOM 68 CG2 THR A 4 10.309 2.381 1.694 1.00 0.00 C ATOM 0 H THR A 4 7.324 4.056 4.005 1.00 0.00 H new ATOM 0 HA THR A 4 8.605 4.366 2.123 1.00 0.00 H new ATOM 0 HB THR A 4 8.542 1.337 2.290 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.971 1.621 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.979 1.566 1.969 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.067 2.310 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.798 3.335 1.891 1.00 0.00 H new ATOM 76 N GLY A 5 6.417 3.919 0.426 1.00 0.00 N ATOM 77 CA GLY A 5 5.758 3.734 -0.851 1.00 0.00 C ATOM 78 C GLY A 5 4.774 4.844 -1.180 1.00 0.00 C ATOM 79 O GLY A 5 3.885 4.666 -2.005 1.00 0.00 O ATOM 0 H GLY A 5 6.020 4.654 1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.511 3.679 -1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.232 2.779 -0.847 1.00 0.00 H new ATOM 83 N LEU A 6 4.922 5.986 -0.524 1.00 0.00 N ATOM 84 CA LEU A 6 4.038 7.128 -0.765 1.00 0.00 C ATOM 85 C LEU A 6 4.752 8.232 -1.535 1.00 0.00 C ATOM 86 O LEU A 6 4.310 9.381 -1.543 1.00 0.00 O ATOM 87 CB LEU A 6 3.531 7.681 0.563 1.00 0.00 C ATOM 88 CG LEU A 6 4.605 7.849 1.640 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.444 9.094 1.392 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.981 7.896 3.024 1.00 0.00 C ATOM 0 H LEU A 6 5.643 6.151 0.179 1.00 0.00 H new ATOM 0 HA LEU A 6 3.198 6.779 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.063 8.649 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.755 7.017 0.944 1.00 0.00 H new ATOM 0 HG LEU A 6 5.263 6.982 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.198 9.186 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.935 9.015 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.801 9.974 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.764 8.016 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.291 8.737 3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.440 6.969 3.211 1.00 0.00 H new ATOM 102 N TYR A 7 5.848 7.876 -2.186 1.00 0.00 N ATOM 103 CA TYR A 7 6.635 8.846 -2.935 1.00 0.00 C ATOM 104 C TYR A 7 7.136 8.294 -4.272 1.00 0.00 C ATOM 105 O TYR A 7 6.932 8.911 -5.318 1.00 0.00 O ATOM 106 CB TYR A 7 7.816 9.319 -2.086 1.00 0.00 C ATOM 107 CG TYR A 7 8.663 8.187 -1.562 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.081 7.160 -0.842 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.029 8.128 -1.801 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.818 6.111 -0.374 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.787 7.073 -1.328 1.00 0.00 C ATOM 112 CZ TYR A 7 10.174 6.064 -0.614 1.00 0.00 C ATOM 113 OH TYR A 7 10.918 5.006 -0.143 1.00 0.00 O ATOM 0 H TYR A 7 6.213 6.924 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 7 5.980 9.686 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.440 9.985 -2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.440 9.902 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.019 7.189 -0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.506 8.917 -2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.339 5.319 0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.850 7.039 -1.516 1.00 0.00 H new ATOM 0 HH TYR A 7 11.856 5.126 -0.399 1.00 0.00 H new ATOM 123 N THR A 8 7.789 7.135 -4.240 1.00 0.00 N ATOM 124 CA THR A 8 8.328 6.529 -5.457 1.00 0.00 C ATOM 125 C THR A 8 7.634 5.219 -5.798 1.00 0.00 C ATOM 126 O THR A 8 8.161 4.414 -6.565 1.00 0.00 O ATOM 127 CB THR A 8 9.833 6.251 -5.321 1.00 0.00 C ATOM 128 OG1 THR A 8 10.061 5.395 -4.197 1.00 0.00 O ATOM 129 CG2 THR A 8 10.616 7.545 -5.157 1.00 0.00 C ATOM 0 H THR A 8 7.958 6.598 -3.389 1.00 0.00 H new ATOM 0 HA THR A 8 8.151 7.249 -6.256 1.00 0.00 H new ATOM 0 HB THR A 8 10.179 5.761 -6.231 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.265 5.939 -3.408 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.678 7.318 -5.063 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.456 8.180 -6.029 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.276 8.065 -4.262 1.00 0.00 H new ATOM 137 N LEU A 9 6.456 5.008 -5.237 1.00 0.00 N ATOM 138 CA LEU A 9 5.715 3.780 -5.488 1.00 0.00 C ATOM 139 C LEU A 9 4.226 4.040 -5.594 1.00 0.00 C ATOM 140 O LEU A 9 3.605 3.748 -6.612 1.00 0.00 O ATOM 141 CB LEU A 9 6.000 2.762 -4.388 1.00 0.00 C ATOM 142 CG LEU A 9 7.446 2.265 -4.339 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.700 1.495 -3.058 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.758 1.405 -5.555 1.00 0.00 C ATOM 0 H LEU A 9 5.993 5.665 -4.609 1.00 0.00 H new ATOM 0 HA LEU A 9 6.048 3.376 -6.444 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.750 3.208 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.340 1.905 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 9 8.108 3.130 -4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.733 1.149 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.520 2.144 -2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.029 0.637 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.791 1.061 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.089 0.544 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.617 1.993 -6.462 1.00 0.00 H new ATOM 156 N LEU A 10 3.685 4.617 -4.539 1.00 0.00 N ATOM 157 CA LEU A 10 2.262 4.932 -4.452 1.00 0.00 C ATOM 158 C LEU A 10 1.392 3.812 -5.024 1.00 0.00 C ATOM 159 O LEU A 10 0.914 2.950 -4.286 1.00 0.00 O ATOM 160 CB LEU A 10 1.977 6.251 -5.164 1.00 0.00 C ATOM 161 CG LEU A 10 2.659 7.469 -4.534 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.167 7.403 -4.718 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.102 8.756 -5.123 1.00 0.00 C ATOM 0 H LEU A 10 4.218 4.884 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 10 2.006 5.030 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.298 6.166 -6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.900 6.418 -5.176 1.00 0.00 H new ATOM 0 HG LEU A 10 2.449 7.460 -3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.628 8.279 -4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.552 6.501 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.403 7.381 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.598 9.611 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.277 8.770 -6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.031 8.811 -4.929 1.00 0.00 H new