USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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 HD1:sc= -0.0868 K(o=-0.087,f=-0.59) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0.564 (180deg=0.563) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.673 0.928 -10.209 1.00 0.00 C HETATM 2 O ACE A 1 9.500 -0.144 -9.634 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.956 1.180 -10.972 1.00 0.00 C HETATM 0 H1 ACE A 1 10.724 1.374 -12.019 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.468 2.043 -10.548 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.601 0.304 -10.899 1.00 0.00 H new ATOM 7 N CYS A 2 8.773 1.911 -10.236 1.00 0.00 N ATOM 8 CA CYS A 2 7.443 1.817 -9.643 1.00 0.00 C ATOM 9 C CYS A 2 6.369 2.045 -10.712 1.00 0.00 C ATOM 10 O CYS A 2 6.541 2.868 -11.612 1.00 0.00 O ATOM 11 CB CYS A 2 7.306 2.810 -8.483 1.00 0.00 C ATOM 12 SG CYS A 2 8.481 2.617 -7.110 1.00 0.00 S ATOM 0 H CYS A 2 8.954 2.811 -10.680 1.00 0.00 H new ATOM 0 HA CYS A 2 7.302 0.815 -9.239 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.411 3.819 -8.883 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.296 2.729 -8.082 1.00 0.00 H new ATOM 17 N HIS A 3 5.281 1.286 -10.611 1.00 0.00 N ATOM 18 CA HIS A 3 4.132 1.289 -11.510 1.00 0.00 C ATOM 19 C HIS A 3 2.830 1.260 -10.703 1.00 0.00 C ATOM 20 O HIS A 3 2.795 0.851 -9.543 1.00 0.00 O ATOM 21 CB HIS A 3 4.211 0.128 -12.528 1.00 0.00 C ATOM 22 CG HIS A 3 4.417 -1.265 -11.968 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.433 -1.672 -11.133 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.690 -2.380 -12.290 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.316 -2.997 -10.957 1.00 0.00 C ATOM 26 NE2 HIS A 3 4.263 -3.471 -11.635 1.00 0.00 N ATOM 0 H HIS A 3 5.172 0.612 -9.853 1.00 0.00 H new ATOM 0 HA HIS A 3 4.145 2.212 -12.089 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.290 0.126 -13.111 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.026 0.339 -13.220 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.826 -2.410 -12.937 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.979 -3.598 -10.352 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.943 -4.439 -11.667 1.00 0.00 H new ATOM 34 N TRP A 4 1.757 1.714 -11.342 1.00 0.00 N ATOM 35 CA TRP A 4 0.446 1.927 -10.743 1.00 0.00 C ATOM 36 C TRP A 4 -0.518 0.855 -11.264 1.00 0.00 C ATOM 37 O TRP A 4 -0.788 0.778 -12.464 1.00 0.00 O ATOM 38 CB TRP A 4 0.001 3.367 -11.038 1.00 0.00 C ATOM 39 CG TRP A 4 0.568 4.384 -10.093 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.646 5.175 -10.316 1.00 0.00 C ATOM 41 CD2 TRP A 4 0.079 4.736 -8.765 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.867 5.969 -9.205 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.931 5.737 -8.218 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.003 4.309 -7.969 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.717 6.289 -6.949 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.236 4.866 -6.700 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.377 5.850 -6.190 1.00 0.00 C ATOM 0 H TRP A 4 1.779 1.953 -12.333 1.00 0.00 H new ATOM 0 HA TRP A 4 0.468 1.821 -9.658 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.295 3.627 -12.055 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.087 3.416 -10.999 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.239 5.184 -11.219 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.628 6.643 -9.125 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.664 3.540 -8.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.386 7.043 -6.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.081 4.535 -6.115 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.558 6.270 -5.212 1.00 0.00 H new ATOM 58 N GLU A 5 -0.957 -0.047 -10.376 1.00 0.00 N ATOM 59 CA GLU A 5 -1.704 -1.257 -10.714 1.00 0.00 C ATOM 60 C GLU A 5 -3.098 -1.214 -10.090 1.00 0.00 C ATOM 61 O GLU A 5 -3.259 -1.405 -8.882 1.00 0.00 O ATOM 62 CB GLU A 5 -0.924 -2.513 -10.284 1.00 0.00 C ATOM 63 CG GLU A 5 0.382 -2.714 -11.067 1.00 0.00 C ATOM 64 CD GLU A 5 0.120 -3.012 -12.542 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.276 -4.162 -12.828 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.316 -2.086 -13.359 1.00 0.00 O ATOM 0 H GLU A 5 -0.795 0.052 -9.374 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.828 -1.304 -11.796 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.695 -2.444 -9.221 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.558 -3.390 -10.417 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.998 -1.819 -10.981 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.948 -3.534 -10.625 1.00 0.00 H new ATOM 73 N GLY A 6 -4.104 -0.932 -10.930 1.00 0.00 N ATOM 74 CA GLY A 6 -5.524 -0.873 -10.578 1.00 0.00 C ATOM 75 C GLY A 6 -5.858 0.288 -9.643 1.00 0.00 C ATOM 76 O GLY A 6 -6.491 1.258 -10.054 1.00 0.00 O ATOM 0 H GLY A 6 -3.939 -0.730 -11.916 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.115 -0.781 -11.489 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.814 -1.810 -10.103 1.00 0.00 H new ATOM 80 N ASN A 7 -5.431 0.168 -8.386 1.00 0.00 N ATOM 81 CA ASN A 7 -5.709 1.097 -7.297 1.00 0.00 C ATOM 82 C ASN A 7 -4.492 1.392 -6.389 1.00 0.00 C ATOM 83 O ASN A 7 -4.651 2.155 -5.435 1.00 0.00 O ATOM 84 CB ASN A 7 -6.913 0.548 -6.506 1.00 0.00 C ATOM 85 CG ASN A 7 -6.579 -0.699 -5.700 1.00 0.00 C ATOM 86 OD1 ASN A 7 -6.637 -1.815 -6.186 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.213 -0.541 -4.445 1.00 0.00 N ATOM 0 H ASN A 7 -4.854 -0.619 -8.088 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.947 2.070 -7.726 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.280 1.322 -5.832 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.722 0.319 -7.200 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.977 -1.354 -3.876 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.166 0.395 -4.042 1.00 0.00 H new ATOM 94 N LYS A 8 -3.302 0.813 -6.650 1.00 0.00 N ATOM 95 CA LYS A 8 -2.113 0.961 -5.784 1.00 0.00 C ATOM 96 C LYS A 8 -0.772 1.095 -6.534 1.00 0.00 C ATOM 97 O LYS A 8 -0.694 0.871 -7.740 1.00 0.00 O ATOM 98 CB LYS A 8 -2.091 -0.184 -4.751 1.00 0.00 C ATOM 99 CG LYS A 8 -1.918 -1.610 -5.319 1.00 0.00 C ATOM 100 CD LYS A 8 -0.467 -2.112 -5.371 1.00 0.00 C ATOM 101 CE LYS A 8 0.097 -2.309 -3.958 1.00 0.00 C ATOM 102 NZ LYS A 8 1.515 -2.700 -3.963 1.00 0.00 N ATOM 0 H LYS A 8 -3.138 0.228 -7.469 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.214 1.919 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.281 0.005 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.021 -0.152 -4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.505 -2.301 -4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.333 -1.637 -6.326 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.423 -3.054 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.150 -1.397 -5.916 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.019 -1.384 -3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.485 -3.073 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.841 -2.836 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.628 -3.588 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.080 -1.953 -4.415 1.00 0.00 H new ATOM 116 N LEU A 9 0.262 1.491 -5.789 1.00 0.00 N ATOM 117 CA LEU A 9 1.662 1.621 -6.215 1.00 0.00 C ATOM 118 C LEU A 9 2.439 0.324 -5.944 1.00 0.00 C ATOM 119 O LEU A 9 2.572 -0.075 -4.788 1.00 0.00 O ATOM 120 CB LEU A 9 2.273 2.793 -5.418 1.00 0.00 C ATOM 121 CG LEU A 9 3.753 3.121 -5.701 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.948 3.829 -7.043 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.291 4.051 -4.607 1.00 0.00 C ATOM 0 H LEU A 9 0.139 1.746 -4.809 1.00 0.00 H new ATOM 0 HA LEU A 9 1.718 1.810 -7.287 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.681 3.686 -5.618 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.170 2.573 -4.355 1.00 0.00 H new ATOM 0 HG LEU A 9 4.287 2.171 -5.723 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.007 4.037 -7.194 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.586 3.189 -7.848 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.390 4.765 -7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.337 4.282 -4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.711 4.974 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.208 3.559 -3.638 1.00 0.00 H new ATOM 135 N VAL A 10 2.956 -0.315 -6.994 1.00 0.00 N ATOM 136 CA VAL A 10 3.893 -1.445 -6.914 1.00 0.00 C ATOM 137 C VAL A 10 5.293 -0.959 -7.307 1.00 0.00 C ATOM 138 O VAL A 10 5.452 -0.299 -8.331 1.00 0.00 O ATOM 139 CB VAL A 10 3.457 -2.579 -7.866 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.394 -3.794 -7.763 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.031 -3.079 -7.597 1.00 0.00 C ATOM 0 H VAL A 10 2.730 -0.056 -7.954 1.00 0.00 H new ATOM 0 HA VAL A 10 3.900 -1.831 -5.895 1.00 0.00 H new ATOM 0 HB VAL A 10 3.500 -2.137 -8.862 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.057 -4.573 -8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.408 -3.494 -8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.382 -4.177 -6.743 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.786 -3.875 -8.300 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.966 -3.461 -6.578 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.327 -2.256 -7.722 1.00 0.00 H new ATOM 151 N CYS A 11 6.322 -1.365 -6.557 1.00 0.00 N ATOM 152 CA CYS A 11 7.729 -1.060 -6.830 1.00 0.00 C ATOM 153 C CYS A 11 8.561 -2.346 -6.904 1.00 0.00 C ATOM 154 O CYS A 11 8.344 -3.285 -6.144 1.00 0.00 O ATOM 155 CB CYS A 11 8.257 -0.129 -5.735 1.00 0.00 C ATOM 156 SG CYS A 11 7.513 1.527 -5.677 1.00 0.00 S ATOM 0 H CYS A 11 6.195 -1.932 -5.718 1.00 0.00 H new ATOM 0 HA CYS A 11 7.811 -0.563 -7.797 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.102 -0.610 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.333 -0.018 -5.867 1.00 0.00 H new HETATM 161 N NH2 A 12 9.540 -2.400 -7.801 1.00 0.00 N TER 164 NH2 A 12