USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00999 X(o=-0.01,f=-0.031) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 8 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.27) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.082 9.767 1.877 1.00 0.00 N ATOM 2 CA GLY A 1 1.354 9.846 0.624 1.00 0.00 C ATOM 3 C GLY A 1 0.402 8.682 0.433 1.00 0.00 C ATOM 4 O GLY A 1 -0.675 8.650 1.025 1.00 0.00 O ATOM 0 H1 GLY A 1 2.719 10.585 1.960 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.409 9.770 2.670 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.640 8.890 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.793 10.780 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.063 9.871 -0.204 1.00 0.00 H new ATOM 10 N ASN A 2 0.800 7.725 -0.400 1.00 0.00 N ATOM 11 CA ASN A 2 -0.027 6.555 -0.670 1.00 0.00 C ATOM 12 C ASN A 2 0.749 5.268 -0.407 1.00 0.00 C ATOM 13 O ASN A 2 0.463 4.226 -0.998 1.00 0.00 O ATOM 14 CB ASN A 2 -0.523 6.578 -2.118 1.00 0.00 C ATOM 15 CG ASN A 2 0.615 6.570 -3.119 1.00 0.00 C ATOM 16 OD1 ASN A 2 1.030 7.619 -3.613 1.00 0.00 O ATOM 17 ND2 ASN A 2 1.127 5.384 -3.423 1.00 0.00 N ATOM 0 H ASN A 2 1.690 7.737 -0.899 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.885 6.585 0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.164 5.714 -2.293 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.135 7.466 -2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.896 5.316 -4.090 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.752 4.540 -2.989 1.00 0.00 H new ATOM 24 N HIS A 3 1.732 5.348 0.484 1.00 0.00 N ATOM 25 CA HIS A 3 2.549 4.189 0.828 1.00 0.00 C ATOM 26 C HIS A 3 1.726 3.147 1.579 1.00 0.00 C ATOM 27 O HIS A 3 1.996 1.950 1.494 1.00 0.00 O ATOM 28 CB HIS A 3 3.749 4.616 1.672 1.00 0.00 C ATOM 29 CG HIS A 3 4.613 3.470 2.120 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.752 3.119 3.453 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.372 2.610 1.384 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.572 2.080 3.499 1.00 0.00 C ATOM 33 NE2 HIS A 3 5.973 1.736 2.273 1.00 0.00 N ATOM 0 H HIS A 3 1.982 6.203 0.981 1.00 0.00 H new ATOM 0 HA HIS A 3 2.909 3.742 -0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.357 5.314 1.096 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.391 5.154 2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.483 2.610 0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.875 1.579 4.406 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.605 0.971 2.036 1.00 0.00 H new ATOM 41 N TRP A 4 0.722 3.612 2.314 1.00 0.00 N ATOM 42 CA TRP A 4 -0.141 2.720 3.081 1.00 0.00 C ATOM 43 C TRP A 4 -0.778 1.670 2.178 1.00 0.00 C ATOM 44 O TRP A 4 -0.929 0.512 2.568 1.00 0.00 O ATOM 45 CB TRP A 4 -1.228 3.521 3.799 1.00 0.00 C ATOM 46 CG TRP A 4 -1.676 2.893 5.084 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.316 3.268 6.348 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.566 1.783 5.231 1.00 0.00 C ATOM 49 NE1 TRP A 4 -1.929 2.455 7.270 1.00 0.00 N ATOM 50 CE2 TRP A 4 -2.701 1.536 6.612 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.263 0.971 4.331 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.504 0.514 7.110 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.058 -0.043 4.827 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.174 -0.265 6.206 1.00 0.00 C ATOM 0 H TRP A 4 0.485 4.601 2.395 1.00 0.00 H new ATOM 0 HA TRP A 4 0.473 2.210 3.823 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.855 4.524 4.004 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.087 3.629 3.137 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.648 4.083 6.587 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.826 2.525 8.282 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.181 1.134 3.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.595 0.342 8.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.600 -0.676 4.140 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.804 -1.066 6.562 1.00 0.00 H new ATOM 65 N ALA A 5 -1.150 2.080 0.970 1.00 0.00 N ATOM 66 CA ALA A 5 -1.768 1.172 0.012 1.00 0.00 C ATOM 67 C ALA A 5 -0.818 0.040 -0.364 1.00 0.00 C ATOM 68 O ALA A 5 -1.248 -1.084 -0.623 1.00 0.00 O ATOM 69 CB ALA A 5 -2.203 1.935 -1.231 1.00 0.00 C ATOM 0 H ALA A 5 -1.034 3.035 0.632 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.647 0.731 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.663 1.245 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.924 2.704 -0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.334 2.403 -1.693 1.00 0.00 H new ATOM 75 N VAL A 6 0.475 0.344 -0.393 1.00 0.00 N ATOM 76 CA VAL A 6 1.488 -0.649 -0.737 1.00 0.00 C ATOM 77 C VAL A 6 1.468 -1.814 0.246 1.00 0.00 C ATOM 78 O VAL A 6 1.868 -2.929 -0.089 1.00 0.00 O ATOM 79 CB VAL A 6 2.894 -0.030 -0.758 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.934 -1.078 -1.130 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.947 1.148 -1.720 1.00 0.00 C ATOM 0 H VAL A 6 0.847 1.270 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 6 1.249 -1.016 -1.735 1.00 0.00 H new ATOM 0 HB VAL A 6 3.123 0.338 0.242 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.924 -0.621 -1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.914 -1.886 -0.398 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.710 -1.478 -2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.951 1.573 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.696 0.809 -2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.232 1.908 -1.405 1.00 0.00 H new ATOM 91 N GLY A 7 1.004 -1.549 1.463 1.00 0.00 N ATOM 92 CA GLY A 7 0.943 -2.585 2.477 1.00 0.00 C ATOM 93 C GLY A 7 0.128 -3.784 2.032 1.00 0.00 C ATOM 94 O GLY A 7 0.368 -4.906 2.477 1.00 0.00 O ATOM 0 H GLY A 7 0.669 -0.634 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.954 -2.908 2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.509 -2.173 3.388 1.00 0.00 H new ATOM 98 N HIS A 8 -0.839 -3.547 1.152 1.00 0.00 N ATOM 99 CA HIS A 8 -1.693 -4.616 0.648 1.00 0.00 C ATOM 100 C HIS A 8 -1.075 -5.269 -0.585 1.00 0.00 C ATOM 101 O HIS A 8 -0.981 -6.494 -0.671 1.00 0.00 O ATOM 102 CB HIS A 8 -3.082 -4.071 0.309 1.00 0.00 C ATOM 103 CG HIS A 8 -3.989 -3.967 1.505 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.111 -4.985 2.436 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.806 -2.949 1.894 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.978 -4.576 3.350 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.425 -3.350 3.064 1.00 0.00 N ATOM 0 H HIS A 8 -1.051 -2.624 0.773 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.788 -5.371 1.429 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.977 -3.086 -0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.547 -4.718 -0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.944 -2.007 1.385 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.282 -5.155 4.210 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.098 -2.810 3.608 1.00 0.00 H new ATOM 115 N LEU A 9 -0.655 -4.443 -1.538 1.00 0.00 N ATOM 116 CA LEU A 9 -0.046 -4.940 -2.767 1.00 0.00 C ATOM 117 C LEU A 9 1.143 -5.843 -2.459 1.00 0.00 C ATOM 118 O LEU A 9 1.334 -6.875 -3.101 1.00 0.00 O ATOM 119 CB LEU A 9 0.401 -3.771 -3.647 1.00 0.00 C ATOM 120 CG LEU A 9 -0.700 -2.809 -4.095 1.00 0.00 C ATOM 121 CD1 LEU A 9 -0.103 -1.478 -4.527 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.517 -3.421 -5.222 1.00 0.00 C ATOM 0 H LEU A 9 -0.725 -3.427 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.793 -5.525 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.155 -3.201 -3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.886 -4.176 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.364 -2.628 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.901 -0.806 -4.842 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.437 -1.033 -3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.584 -1.640 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.296 -2.722 -5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.866 -3.633 -6.070 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.976 -4.348 -4.877 1.00 0.00 H new ATOM 134 N MET A 10 1.939 -5.448 -1.471 1.00 0.00 N ATOM 135 CA MET A 10 3.109 -6.225 -1.076 1.00 0.00 C ATOM 136 C MET A 10 2.702 -7.430 -0.233 1.00 0.00 C ATOM 137 O MET A 10 3.326 -8.469 -0.375 1.00 0.00 O ATOM 138 CB MET A 10 4.089 -5.348 -0.293 1.00 0.00 C ATOM 139 CG MET A 10 5.501 -5.909 -0.244 1.00 0.00 C ATOM 140 SD MET A 10 5.735 -7.088 1.100 1.00 0.00 S ATOM 141 CE MET A 10 7.093 -6.326 1.985 1.00 0.00 C ATOM 0 H MET A 10 1.796 -4.596 -0.930 1.00 0.00 H new ATOM 0 HA MET A 10 3.598 -6.585 -1.981 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.116 -4.356 -0.744 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.720 -5.225 0.725 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.727 -6.396 -1.193 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.210 -5.089 -0.130 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.355 -6.939 2.847 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.956 -6.241 1.324 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.796 -5.333 2.323 1.00 0.00 H new TER 151 MET A 10