USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HE2:sc=-0.00244 X(o=-0.0024,f=-0.4) USER MOD Single : A 7 ASN : amide:sc= -0.33 K(o=-0.33,f=-2.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.730 2.082 -9.849 1.00 0.00 N ATOM 8 CA CYS A 2 7.373 1.702 -9.481 1.00 0.00 C ATOM 9 C CYS A 2 6.375 1.941 -10.624 1.00 0.00 C ATOM 10 O CYS A 2 6.571 2.832 -11.451 1.00 0.00 O ATOM 11 CB CYS A 2 6.963 2.491 -8.230 1.00 0.00 C ATOM 12 SG CYS A 2 8.180 2.623 -6.888 1.00 0.00 S ATOM 0 HA CYS A 2 7.356 0.632 -9.272 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.695 3.500 -8.542 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.062 2.033 -7.823 1.00 0.00 H new ATOM 17 N HIS A 3 5.287 1.163 -10.647 1.00 0.00 N ATOM 18 CA HIS A 3 4.169 1.289 -11.585 1.00 0.00 C ATOM 19 C HIS A 3 2.826 1.339 -10.840 1.00 0.00 C ATOM 20 O HIS A 3 2.718 0.856 -9.714 1.00 0.00 O ATOM 21 CB HIS A 3 4.204 0.150 -12.622 1.00 0.00 C ATOM 22 CG HIS A 3 4.107 -1.264 -12.085 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.034 -1.905 -11.291 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.158 -2.191 -12.429 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.662 -3.192 -11.183 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.521 -3.409 -11.850 1.00 0.00 N ATOM 0 H HIS A 3 5.157 0.398 -9.985 1.00 0.00 H new ATOM 0 HA HIS A 3 4.274 2.231 -12.123 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.385 0.304 -13.324 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.131 0.235 -13.190 1.00 0.00 H new ATOM 0 HD1 HIS A 3 5.855 -1.479 -10.862 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.285 -2.012 -13.039 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.207 -3.946 -10.635 1.00 0.00 H new ATOM 34 N TRP A 4 1.793 1.906 -11.473 1.00 0.00 N ATOM 35 CA TRP A 4 0.424 1.882 -10.953 1.00 0.00 C ATOM 36 C TRP A 4 -0.303 0.617 -11.428 1.00 0.00 C ATOM 37 O TRP A 4 -0.231 0.233 -12.595 1.00 0.00 O ATOM 38 CB TRP A 4 -0.337 3.161 -11.324 1.00 0.00 C ATOM 39 CG TRP A 4 -0.062 4.308 -10.396 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.827 5.303 -10.603 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.636 4.555 -9.073 1.00 0.00 C ATOM 42 NE1 TRP A 4 0.834 6.150 -9.512 1.00 0.00 N ATOM 43 CE2 TRP A 4 -0.017 5.712 -8.522 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.615 3.915 -8.285 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.324 6.194 -7.241 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.941 4.393 -7.000 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.289 5.522 -6.473 1.00 0.00 C ATOM 0 H TRP A 4 1.885 2.396 -12.363 1.00 0.00 H new ATOM 0 HA TRP A 4 0.466 1.851 -9.864 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.069 3.453 -12.340 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.407 2.952 -11.324 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.438 5.419 -11.486 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.400 6.996 -9.448 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.123 3.044 -8.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.174 7.069 -6.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.697 3.889 -6.416 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.530 5.872 -5.480 1.00 0.00 H new ATOM 58 N GLU A 5 -0.971 -0.051 -10.487 1.00 0.00 N ATOM 59 CA GLU A 5 -1.625 -1.337 -10.653 1.00 0.00 C ATOM 60 C GLU A 5 -3.042 -1.250 -10.050 1.00 0.00 C ATOM 61 O GLU A 5 -3.265 -1.506 -8.862 1.00 0.00 O ATOM 62 CB GLU A 5 -0.746 -2.436 -10.022 1.00 0.00 C ATOM 63 CG GLU A 5 -0.910 -3.783 -10.741 1.00 0.00 C ATOM 64 CD GLU A 5 -0.366 -4.942 -9.904 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.012 -5.258 -8.881 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.683 -5.497 -10.298 1.00 0.00 O ATOM 0 H GLU A 5 -1.072 0.315 -9.540 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.742 -1.601 -11.704 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.300 -2.130 -10.058 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.008 -2.551 -8.970 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.965 -3.954 -10.957 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.390 -3.750 -11.698 1.00 0.00 H new ATOM 73 N GLY A 6 -4.010 -0.814 -10.866 1.00 0.00 N ATOM 74 CA GLY A 6 -5.404 -0.601 -10.468 1.00 0.00 C ATOM 75 C GLY A 6 -5.554 0.466 -9.377 1.00 0.00 C ATOM 76 O GLY A 6 -5.628 1.649 -9.692 1.00 0.00 O ATOM 0 H GLY A 6 -3.839 -0.594 -11.847 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.985 -0.305 -11.341 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.823 -1.542 -10.110 1.00 0.00 H new ATOM 80 N ASN A 7 -5.577 0.052 -8.103 1.00 0.00 N ATOM 81 CA ASN A 7 -5.744 0.942 -6.947 1.00 0.00 C ATOM 82 C ASN A 7 -4.434 1.297 -6.215 1.00 0.00 C ATOM 83 O ASN A 7 -4.471 2.135 -5.313 1.00 0.00 O ATOM 84 CB ASN A 7 -6.784 0.333 -5.978 1.00 0.00 C ATOM 85 CG ASN A 7 -6.298 -0.882 -5.186 1.00 0.00 C ATOM 86 OD1 ASN A 7 -5.300 -0.856 -4.489 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.997 -1.995 -5.241 1.00 0.00 N ATOM 0 H ASN A 7 -5.478 -0.929 -7.843 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.104 1.895 -7.336 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.098 1.104 -5.275 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.666 0.045 -6.550 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.699 -2.811 -4.707 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.837 -2.042 -5.818 1.00 0.00 H new ATOM 94 N LYS A 8 -3.289 0.707 -6.604 1.00 0.00 N ATOM 95 CA LYS A 8 -2.033 0.790 -5.837 1.00 0.00 C ATOM 96 C LYS A 8 -0.784 1.045 -6.695 1.00 0.00 C ATOM 97 O LYS A 8 -0.773 0.780 -7.892 1.00 0.00 O ATOM 98 CB LYS A 8 -1.973 -0.509 -4.999 1.00 0.00 C ATOM 99 CG LYS A 8 -0.587 -1.021 -4.584 1.00 0.00 C ATOM 100 CD LYS A 8 -0.712 -2.275 -3.713 1.00 0.00 C ATOM 101 CE LYS A 8 0.677 -2.871 -3.467 1.00 0.00 C ATOM 102 NZ LYS A 8 0.683 -4.332 -3.654 1.00 0.00 N ATOM 0 H LYS A 8 -3.209 0.159 -7.460 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.032 1.668 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.559 -0.352 -4.093 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.467 -1.298 -5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.004 -1.246 -5.472 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.055 -0.243 -4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.185 -2.025 -2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.352 -3.009 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.395 -2.414 -4.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.001 -2.632 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.640 -4.700 -3.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.016 -4.770 -2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.398 -4.558 -4.628 1.00 0.00 H new ATOM 116 N LEU A 9 0.277 1.535 -6.047 1.00 0.00 N ATOM 117 CA LEU A 9 1.634 1.731 -6.559 1.00 0.00 C ATOM 118 C LEU A 9 2.499 0.501 -6.206 1.00 0.00 C ATOM 119 O LEU A 9 2.769 0.257 -5.030 1.00 0.00 O ATOM 120 CB LEU A 9 2.174 3.014 -5.895 1.00 0.00 C ATOM 121 CG LEU A 9 3.612 3.410 -6.284 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.680 4.032 -7.682 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.148 4.438 -5.281 1.00 0.00 C ATOM 0 H LEU A 9 0.202 1.828 -5.073 1.00 0.00 H new ATOM 0 HA LEU A 9 1.652 1.837 -7.644 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.508 3.840 -6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.131 2.888 -4.813 1.00 0.00 H new ATOM 0 HG LEU A 9 4.211 2.499 -6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.712 4.295 -7.913 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.315 3.315 -8.417 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.061 4.929 -7.712 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.165 4.718 -5.556 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.512 5.323 -5.292 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.149 4.004 -4.281 1.00 0.00 H new ATOM 135 N VAL A 10 2.925 -0.277 -7.207 1.00 0.00 N ATOM 136 CA VAL A 10 3.797 -1.456 -7.062 1.00 0.00 C ATOM 137 C VAL A 10 5.234 -1.092 -7.452 1.00 0.00 C ATOM 138 O VAL A 10 5.511 -0.775 -8.611 1.00 0.00 O ATOM 139 CB VAL A 10 3.274 -2.650 -7.893 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.224 -3.860 -7.830 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.907 -3.138 -7.390 1.00 0.00 C ATOM 0 H VAL A 10 2.665 -0.100 -8.177 1.00 0.00 H new ATOM 0 HA VAL A 10 3.788 -1.767 -6.017 1.00 0.00 H new ATOM 0 HB VAL A 10 3.200 -2.277 -8.914 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.816 -4.675 -8.428 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.201 -3.576 -8.222 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.329 -4.187 -6.795 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.574 -3.978 -8.000 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.994 -3.456 -6.351 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.182 -2.327 -7.462 1.00 0.00 H new ATOM 151 N CYS A 11 6.150 -1.132 -6.480 1.00 0.00 N ATOM 152 CA CYS A 11 7.594 -1.025 -6.703 1.00 0.00 C ATOM 153 C CYS A 11 8.251 -2.413 -6.693 1.00 0.00 C ATOM 154 O CYS A 11 7.859 -3.297 -5.936 1.00 0.00 O ATOM 155 CB CYS A 11 8.216 -0.145 -5.614 1.00 0.00 C ATOM 156 SG CYS A 11 7.452 1.481 -5.369 1.00 0.00 S ATOM 0 H CYS A 11 5.903 -1.242 -5.496 1.00 0.00 H new ATOM 0 HA CYS A 11 7.765 -0.573 -7.680 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.177 -0.688 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.269 0.003 -5.853 1.00 0.00 H new