USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=6 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 160:sc= -0.181 (180deg=-0.689) USER MOD Single : A 1 MET N :NH3+ 166:sc= 1.33 (180deg=0.98) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.642 F(o=-1.4!,f=-0.64) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.33 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 6.478 1.871 10.617 1.00 0.00 N ATOM 8 CA MET A 1 6.272 2.738 9.463 1.00 0.00 C ATOM 9 C MET A 1 6.592 2.005 8.165 1.00 0.00 C ATOM 10 O MET A 1 7.758 1.786 7.837 1.00 0.00 O ATOM 11 CB MET A 1 7.142 3.993 9.573 1.00 0.00 C ATOM 12 CG MET A 1 6.676 4.975 10.638 1.00 0.00 C ATOM 13 SD MET A 1 6.813 4.313 12.310 1.00 0.00 S ATOM 14 CE MET A 1 8.582 4.054 12.430 1.00 0.00 C ATOM 0 H1 MET A 1 6.487 2.444 11.485 1.00 0.00 H new ATOM 0 H2 MET A 1 5.707 1.175 10.670 1.00 0.00 H new ATOM 0 H3 MET A 1 7.387 1.375 10.521 1.00 0.00 H new ATOM 0 HA MET A 1 5.222 3.030 9.449 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.167 3.694 9.792 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.156 4.499 8.608 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.265 5.889 10.565 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.639 5.248 10.444 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.870 3.993 13.479 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.849 3.125 11.926 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.104 4.886 11.958 1.00 0.00 H new ATOM 24 N ASN A 2 5.550 1.625 7.430 1.00 0.00 N ATOM 25 CA ASN A 2 5.728 0.925 6.165 1.00 0.00 C ATOM 26 C ASN A 2 5.232 1.782 5.005 1.00 0.00 C ATOM 27 O ASN A 2 4.925 1.272 3.927 1.00 0.00 O ATOM 28 CB ASN A 2 4.987 -0.414 6.177 1.00 0.00 C ATOM 29 CG ASN A 2 5.571 -1.419 5.194 1.00 0.00 C ATOM 30 OD1 ASN A 2 6.212 -0.928 4.134 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 5.454 -2.628 5.390 1.00 0.00 N flip ATOM 0 H ASN A 2 4.577 1.790 7.689 1.00 0.00 H new ATOM 0 HA ASN A 2 6.793 0.734 6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.021 -0.834 7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.937 -0.246 5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.956 -2.965 6.214 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.855 -3.293 4.729 1.00 0.00 H new ATOM 38 N TRP A 3 5.143 3.087 5.230 1.00 0.00 N ATOM 39 CA TRP A 3 4.698 3.995 4.185 1.00 0.00 C ATOM 40 C TRP A 3 5.732 4.073 3.090 1.00 0.00 C ATOM 41 O TRP A 3 5.433 4.513 1.983 1.00 0.00 O ATOM 42 CB TRP A 3 4.470 5.398 4.719 1.00 0.00 C ATOM 43 CG TRP A 3 5.674 5.984 5.383 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.970 5.933 6.705 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.741 6.705 4.759 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.141 6.606 6.956 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.634 7.085 5.774 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.024 7.071 3.445 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.785 7.818 5.511 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.169 7.795 3.183 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.037 8.164 4.213 1.00 0.00 C ATOM 0 H TRP A 3 5.371 3.535 6.118 1.00 0.00 H new ATOM 0 HA TRP A 3 3.757 3.602 3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.166 6.046 3.897 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.645 5.378 5.431 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.371 5.435 7.453 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.572 6.728 7.873 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.357 6.792 2.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.458 8.105 6.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.397 8.080 2.167 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.924 8.734 3.979 1.00 0.00 H new ATOM 62 N THR A 4 6.950 3.658 3.424 1.00 0.00 N ATOM 63 CA THR A 4 8.060 3.694 2.489 1.00 0.00 C ATOM 64 C THR A 4 7.608 3.316 1.083 1.00 0.00 C ATOM 65 O THR A 4 7.708 2.160 0.673 1.00 0.00 O ATOM 66 CB THR A 4 9.201 2.755 2.926 1.00 0.00 C ATOM 67 OG1 THR A 4 9.606 3.066 4.265 1.00 0.00 O ATOM 68 CG2 THR A 4 10.395 2.879 1.991 1.00 0.00 C ATOM 0 H THR A 4 7.190 3.290 4.345 1.00 0.00 H new ATOM 0 HA THR A 4 8.432 4.718 2.483 1.00 0.00 H new ATOM 0 HB THR A 4 8.832 1.730 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.330 2.464 4.536 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.187 2.206 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.093 2.614 0.978 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.762 3.905 2.004 1.00 0.00 H new ATOM 76 N GLY A 5 7.097 4.303 0.354 1.00 0.00 N ATOM 77 CA GLY A 5 6.623 4.064 -0.989 1.00 0.00 C ATOM 78 C GLY A 5 5.720 5.176 -1.500 1.00 0.00 C ATOM 79 O GLY A 5 5.583 5.355 -2.702 1.00 0.00 O ATOM 0 H GLY A 5 7.004 5.267 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.477 3.959 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.080 3.119 -1.015 1.00 0.00 H new ATOM 83 N LEU A 6 5.125 5.937 -0.582 1.00 0.00 N ATOM 84 CA LEU A 6 4.213 7.035 -0.941 1.00 0.00 C ATOM 85 C LEU A 6 4.900 8.139 -1.740 1.00 0.00 C ATOM 86 O LEU A 6 4.346 9.225 -1.913 1.00 0.00 O ATOM 87 CB LEU A 6 3.604 7.643 0.323 1.00 0.00 C ATOM 88 CG LEU A 6 4.599 7.896 1.461 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.564 9.023 1.116 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.878 8.209 2.761 1.00 0.00 C ATOM 0 H LEU A 6 5.256 5.816 0.422 1.00 0.00 H new ATOM 0 HA LEU A 6 3.437 6.602 -1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.126 8.587 0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.820 6.979 0.687 1.00 0.00 H new ATOM 0 HG LEU A 6 5.174 6.980 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.256 9.176 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.125 8.760 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.003 9.940 0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.610 8.384 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.264 9.100 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.242 7.368 3.036 1.00 0.00 H new ATOM 102 N TYR A 7 6.096 7.865 -2.226 1.00 0.00 N ATOM 103 CA TYR A 7 6.854 8.846 -2.985 1.00 0.00 C ATOM 104 C TYR A 7 7.494 8.233 -4.232 1.00 0.00 C ATOM 105 O TYR A 7 7.607 8.892 -5.266 1.00 0.00 O ATOM 106 CB TYR A 7 7.926 9.472 -2.092 1.00 0.00 C ATOM 107 CG TYR A 7 8.810 8.445 -1.436 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.257 7.442 -0.660 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.186 8.451 -1.619 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.033 6.482 -0.085 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.983 7.486 -1.034 1.00 0.00 C ATOM 112 CZ TYR A 7 10.399 6.499 -0.267 1.00 0.00 C ATOM 113 OH TYR A 7 11.182 5.527 0.315 1.00 0.00 O ATOM 0 H TYR A 7 6.567 6.968 -2.109 1.00 0.00 H new ATOM 0 HA TYR A 7 6.162 9.617 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.541 10.147 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.445 10.075 -1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.188 7.420 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.639 9.220 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.578 5.707 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.053 7.504 -1.176 1.00 0.00 H new ATOM 0 HH TYR A 7 12.122 5.684 0.087 1.00 0.00 H new ATOM 123 N THR A 8 7.909 6.973 -4.131 1.00 0.00 N ATOM 124 CA THR A 8 8.534 6.280 -5.256 1.00 0.00 C ATOM 125 C THR A 8 7.775 5.010 -5.607 1.00 0.00 C ATOM 126 O THR A 8 8.278 4.152 -6.332 1.00 0.00 O ATOM 127 CB THR A 8 9.990 5.898 -4.946 1.00 0.00 C ATOM 128 OG1 THR A 8 10.032 5.078 -3.773 1.00 0.00 O ATOM 129 CG2 THR A 8 10.849 7.138 -4.746 1.00 0.00 C ATOM 0 H THR A 8 7.824 6.411 -3.284 1.00 0.00 H new ATOM 0 HA THR A 8 8.511 6.973 -6.097 1.00 0.00 H new ATOM 0 HB THR A 8 10.390 5.342 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.961 4.834 -3.578 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.874 6.839 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.832 7.742 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.457 7.722 -3.914 1.00 0.00 H new ATOM 137 N LEU A 9 6.561 4.900 -5.093 1.00 0.00 N ATOM 138 CA LEU A 9 5.735 3.729 -5.336 1.00 0.00 C ATOM 139 C LEU A 9 4.273 4.110 -5.493 1.00 0.00 C ATOM 140 O LEU A 9 3.684 3.932 -6.557 1.00 0.00 O ATOM 141 CB LEU A 9 5.911 2.724 -4.197 1.00 0.00 C ATOM 142 CG LEU A 9 7.292 2.064 -4.134 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.415 1.202 -2.891 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.551 1.237 -5.384 1.00 0.00 C ATOM 0 H LEU A 9 6.125 5.609 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 9 6.057 3.268 -6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.722 3.231 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.155 1.945 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 9 8.044 2.851 -4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.403 0.742 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.279 1.821 -2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.652 0.424 -2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.537 0.777 -5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.793 0.459 -5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.509 1.882 -6.262 1.00 0.00 H new ATOM 156 N LEU A 10 3.718 4.656 -4.428 1.00 0.00 N ATOM 157 CA LEU A 10 2.322 5.083 -4.397 1.00 0.00 C ATOM 158 C LEU A 10 1.397 4.026 -4.997 1.00 0.00 C ATOM 159 O LEU A 10 0.858 3.182 -4.280 1.00 0.00 O ATOM 160 CB LEU A 10 2.167 6.414 -5.130 1.00 0.00 C ATOM 161 CG LEU A 10 2.972 7.571 -4.530 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.463 7.385 -4.781 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.498 8.901 -5.097 1.00 0.00 C ATOM 0 H LEU A 10 4.219 4.819 -3.555 1.00 0.00 H new ATOM 0 HA LEU A 10 2.032 5.215 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.469 6.279 -6.169 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.112 6.689 -5.138 1.00 0.00 H new ATOM 0 HG LEU A 10 2.808 7.575 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.012 8.220 -4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.796 6.453 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.650 7.349 -5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.081 9.711 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.629 8.903 -6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.444 9.043 -4.859 1.00 0.00 H new