USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ -117:sc= 0.0906 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.38 K(o=-1.4,f=-0.47) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0997 X(o=-0.1,f=-0.013) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.867 6.290 -5.990 1.00 0.00 N ATOM 2 CA GLY A 1 -0.779 5.336 -4.900 1.00 0.00 C ATOM 3 C GLY A 1 -0.133 5.927 -3.663 1.00 0.00 C ATOM 4 O GLY A 1 0.398 7.036 -3.701 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.866 6.465 -6.218 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.415 7.183 -5.707 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.383 5.907 -6.827 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.779 4.982 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.206 4.468 -5.226 1.00 0.00 H new ATOM 10 N ASN A 2 -0.179 5.185 -2.561 1.00 0.00 N ATOM 11 CA ASN A 2 0.405 5.643 -1.306 1.00 0.00 C ATOM 12 C ASN A 2 1.050 4.485 -0.551 1.00 0.00 C ATOM 13 O ASN A 2 0.752 3.318 -0.809 1.00 0.00 O ATOM 14 CB ASN A 2 -0.665 6.302 -0.433 1.00 0.00 C ATOM 15 CG ASN A 2 -0.080 6.951 0.807 1.00 0.00 C ATOM 16 OD1 ASN A 2 0.649 7.939 0.719 1.00 0.00 O ATOM 17 ND2 ASN A 2 -0.397 6.394 1.971 1.00 0.00 N ATOM 0 H ASN A 2 -0.615 4.264 -2.512 1.00 0.00 H new ATOM 0 HA ASN A 2 1.177 6.376 -1.540 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.195 7.054 -1.018 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.399 5.553 -0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.032 6.785 2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.005 5.575 1.996 1.00 0.00 H new ATOM 24 N HIS A 3 1.936 4.815 0.383 1.00 0.00 N ATOM 25 CA HIS A 3 2.624 3.803 1.176 1.00 0.00 C ATOM 26 C HIS A 3 1.626 2.838 1.809 1.00 0.00 C ATOM 27 O HIS A 3 1.791 1.620 1.732 1.00 0.00 O ATOM 28 CB HIS A 3 3.471 4.463 2.264 1.00 0.00 C ATOM 29 CG HIS A 3 4.078 3.490 3.236 1.00 0.00 C ATOM 30 ND1 HIS A 3 3.872 3.578 4.602 1.00 0.00 N ATOM 31 CD2 HIS A 3 4.884 2.415 3.006 1.00 0.00 C ATOM 32 CE1 HIS A 3 4.540 2.579 5.162 1.00 0.00 C ATOM 33 NE2 HIS A 3 5.167 1.849 4.237 1.00 0.00 N ATOM 0 H HIS A 3 2.194 5.775 0.609 1.00 0.00 H new ATOM 0 HA HIS A 3 3.277 3.239 0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.269 5.036 1.792 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.851 5.172 2.813 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.235 2.070 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.572 2.382 6.223 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.747 1.027 4.406 1.00 0.00 H new ATOM 41 N TRP A 4 0.590 3.390 2.432 1.00 0.00 N ATOM 42 CA TRP A 4 -0.434 2.577 3.079 1.00 0.00 C ATOM 43 C TRP A 4 -1.075 1.617 2.082 1.00 0.00 C ATOM 44 O TRP A 4 -1.420 0.487 2.429 1.00 0.00 O ATOM 45 CB TRP A 4 -1.505 3.473 3.704 1.00 0.00 C ATOM 46 CG TRP A 4 -2.163 2.862 4.904 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.918 3.162 6.214 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.171 1.846 4.905 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.715 2.394 7.028 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.493 1.579 6.249 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.835 1.137 3.899 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.448 0.633 6.612 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.783 0.198 4.261 1.00 0.00 C ATOM 54 CH2 TRP A 4 -5.082 -0.047 5.607 1.00 0.00 C ATOM 0 H TRP A 4 0.437 4.396 2.503 1.00 0.00 H new ATOM 0 HA TRP A 4 0.043 1.991 3.865 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.053 4.422 3.990 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.265 3.695 2.955 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.203 3.895 6.559 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.726 2.426 8.047 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.611 1.320 2.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.680 0.442 7.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.302 -0.356 3.493 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.828 -0.787 5.857 1.00 0.00 H new ATOM 65 N ALA A 5 -1.233 2.073 0.845 1.00 0.00 N ATOM 66 CA ALA A 5 -1.831 1.253 -0.202 1.00 0.00 C ATOM 67 C ALA A 5 -0.865 0.168 -0.668 1.00 0.00 C ATOM 68 O ALA A 5 -1.284 -0.878 -1.163 1.00 0.00 O ATOM 69 CB ALA A 5 -2.257 2.123 -1.375 1.00 0.00 C ATOM 0 H ALA A 5 -0.955 3.007 0.542 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.713 0.764 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.702 1.498 -2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.988 2.857 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.386 2.639 -1.781 1.00 0.00 H new ATOM 75 N VAL A 6 0.429 0.426 -0.509 1.00 0.00 N ATOM 76 CA VAL A 6 1.456 -0.529 -0.913 1.00 0.00 C ATOM 77 C VAL A 6 1.571 -1.667 0.093 1.00 0.00 C ATOM 78 O VAL A 6 2.002 -2.769 -0.248 1.00 0.00 O ATOM 79 CB VAL A 6 2.827 0.153 -1.064 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.881 -0.857 -1.490 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.746 1.301 -2.059 1.00 0.00 C ATOM 0 H VAL A 6 0.792 1.289 -0.103 1.00 0.00 H new ATOM 0 HA VAL A 6 1.153 -0.933 -1.879 1.00 0.00 H new ATOM 0 HB VAL A 6 3.118 0.561 -0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.844 -0.357 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.958 -1.642 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.598 -1.297 -2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.725 1.771 -2.153 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.433 0.919 -3.031 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.022 2.037 -1.708 1.00 0.00 H new ATOM 91 N GLY A 7 1.187 -1.395 1.336 1.00 0.00 N ATOM 92 CA GLY A 7 1.257 -2.406 2.374 1.00 0.00 C ATOM 93 C GLY A 7 0.384 -3.608 2.071 1.00 0.00 C ATOM 94 O GLY A 7 0.696 -4.729 2.474 1.00 0.00 O ATOM 0 H GLY A 7 0.828 -0.491 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.291 -2.732 2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.951 -1.969 3.324 1.00 0.00 H new ATOM 98 N HIS A 8 -0.715 -3.375 1.359 1.00 0.00 N ATOM 99 CA HIS A 8 -1.637 -4.449 1.004 1.00 0.00 C ATOM 100 C HIS A 8 -1.298 -5.024 -0.367 1.00 0.00 C ATOM 101 O HIS A 8 -1.596 -6.183 -0.657 1.00 0.00 O ATOM 102 CB HIS A 8 -3.076 -3.937 1.015 1.00 0.00 C ATOM 103 CG HIS A 8 -4.109 -5.022 1.145 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.435 -4.833 0.793 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.979 -6.302 1.594 1.00 0.00 C ATOM 106 CE1 HIS A 8 -6.067 -5.974 1.029 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.228 -6.890 1.514 1.00 0.00 N ATOM 0 H HIS A 8 -0.988 -2.454 1.017 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.536 -5.242 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.195 -3.235 1.840 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.261 -3.382 0.095 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.071 -6.769 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.120 -6.139 0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.464 -7.847 1.777 1.00 0.00 H new ATOM 115 N LEU A 9 -0.676 -4.206 -1.209 1.00 0.00 N ATOM 116 CA LEU A 9 -0.297 -4.633 -2.552 1.00 0.00 C ATOM 117 C LEU A 9 0.982 -5.462 -2.519 1.00 0.00 C ATOM 118 O LEU A 9 1.204 -6.314 -3.379 1.00 0.00 O ATOM 119 CB LEU A 9 -0.108 -3.417 -3.461 1.00 0.00 C ATOM 120 CG LEU A 9 -1.385 -2.695 -3.890 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.052 -1.345 -4.508 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.179 -3.549 -4.867 1.00 0.00 C ATOM 0 H LEU A 9 -0.423 -3.243 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.100 -5.254 -2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.535 -2.702 -2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.423 -3.738 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.999 -2.526 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.973 -0.845 -4.808 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.526 -0.730 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.418 -1.492 -5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.085 -3.019 -5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.573 -3.750 -5.750 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.449 -4.491 -4.390 1.00 0.00 H new ATOM 134 N MET A 10 1.821 -5.207 -1.519 1.00 0.00 N ATOM 135 CA MET A 10 3.077 -5.933 -1.372 1.00 0.00 C ATOM 136 C MET A 10 2.840 -7.316 -0.775 1.00 0.00 C ATOM 137 O MET A 10 3.787 -8.082 -0.697 1.00 0.00 O ATOM 138 CB MET A 10 4.047 -5.144 -0.491 1.00 0.00 C ATOM 139 CG MET A 10 4.929 -4.181 -1.269 1.00 0.00 C ATOM 140 SD MET A 10 6.280 -5.013 -2.125 1.00 0.00 S ATOM 141 CE MET A 10 6.930 -3.672 -3.118 1.00 0.00 C ATOM 0 H MET A 10 1.653 -4.504 -0.800 1.00 0.00 H new ATOM 0 HA MET A 10 3.514 -6.055 -2.363 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.478 -4.584 0.251 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.680 -5.843 0.055 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.320 -3.643 -1.996 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.340 -3.438 -0.586 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.774 -4.031 -3.707 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.152 -3.304 -3.787 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.260 -2.863 -2.466 1.00 0.00 H new TER 151 MET A 10