USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 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+ 173:sc= -0.0557 (180deg=-0.151) USER MOD Single : A 2 ASN :FLIP amide:sc= 0.00355 F(o=-0.88,f=0.0036) USER MOD Single : A 3 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.457 K(o=-0.46,f=-1.5) USER MOD Single : A 10 MET CE :methyl -142:sc= -1.42 (180deg=-1.94) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.925 1.516 -1.724 1.00 73.44 N ATOM 2 CA GLY A 1 7.678 2.732 -1.483 1.00 14.13 C ATOM 3 C GLY A 1 6.918 3.976 -1.899 1.00 32.34 C ATOM 4 O GLY A 1 7.512 5.034 -2.106 1.00 62.10 O ATOM 0 H1 GLY A 1 7.529 0.691 -1.535 1.00 73.44 H new ATOM 0 H2 GLY A 1 6.097 1.490 -1.095 1.00 73.44 H new ATOM 0 H3 GLY A 1 6.609 1.494 -2.714 1.00 73.44 H new ATOM 0 HA2 GLY A 1 7.926 2.798 -0.424 1.00 14.13 H new ATOM 0 HA3 GLY A 1 8.621 2.686 -2.028 1.00 14.13 H new ATOM 10 N ASN A 2 5.601 3.850 -2.021 1.00 24.25 N ATOM 11 CA ASN A 2 4.759 4.973 -2.418 1.00 34.44 C ATOM 12 C ASN A 2 3.592 5.147 -1.450 1.00 20.52 C ATOM 13 O ASN A 2 3.415 4.353 -0.526 1.00 72.51 O ATOM 14 CB ASN A 2 4.232 4.765 -3.839 1.00 12.11 C ATOM 15 CG ASN A 2 4.118 6.067 -4.609 1.00 3.31 C ATOM 16 OD1 ASN A 2 2.911 6.619 -4.663 1.00 63.41 O flip ATOM 17 ND2 ASN A 2 5.104 6.570 -5.149 1.00 3.35 N flip ATOM 0 H ASN A 2 5.093 2.982 -1.851 1.00 24.25 H new ATOM 0 HA ASN A 2 5.367 5.878 -2.392 1.00 34.44 H new ATOM 0 HB2 ASN A 2 4.896 4.086 -4.374 1.00 12.11 H new ATOM 0 HB3 ASN A 2 3.254 4.285 -3.795 1.00 12.11 H new ATOM 0 HD21 ASN A 2 6.012 6.111 -5.081 1.00 3.35 H new ATOM 0 HD22 ASN A 2 5.012 7.446 -5.664 1.00 3.35 H new ATOM 24 N HIS A 3 2.799 6.190 -1.670 1.00 33.12 N ATOM 25 CA HIS A 3 1.648 6.467 -0.818 1.00 72.12 C ATOM 26 C HIS A 3 0.628 5.336 -0.898 1.00 63.43 C ATOM 27 O HIS A 3 0.424 4.602 0.069 1.00 62.55 O ATOM 28 CB HIS A 3 0.993 7.788 -1.221 1.00 30.13 C ATOM 29 CG HIS A 3 0.056 8.347 -0.186 1.00 55.35 C ATOM 30 ND1 HIS A 3 -0.562 9.578 -0.330 1.00 22.54 N ATOM 31 CD2 HIS A 3 -0.349 7.816 1.001 1.00 41.23 C ATOM 32 CE1 HIS A 3 -1.311 9.767 0.745 1.00 74.13 C ATOM 33 NE2 HIS A 3 -1.215 8.728 1.579 1.00 23.24 N ATOM 0 H HIS A 3 2.932 6.857 -2.430 1.00 33.12 H new ATOM 0 HA HIS A 3 2.000 6.544 0.211 1.00 72.12 H new ATOM 0 HB2 HIS A 3 1.773 8.522 -1.424 1.00 30.13 H new ATOM 0 HB3 HIS A 3 0.444 7.641 -2.151 1.00 30.13 H new ATOM 0 HD2 HIS A 3 -0.051 6.863 1.413 1.00 41.23 H new ATOM 0 HE1 HIS A 3 -1.918 10.643 0.924 1.00 74.13 H new ATOM 0 HE2 HIS A 3 -1.691 8.626 2.475 1.00 23.24 H new ATOM 41 N TRP A 4 -0.010 5.202 -2.055 1.00 43.31 N ATOM 42 CA TRP A 4 -1.010 4.160 -2.261 1.00 54.03 C ATOM 43 C TRP A 4 -0.350 2.838 -2.636 1.00 1.04 C ATOM 44 O TRP A 4 0.868 2.689 -2.528 1.00 41.14 O ATOM 45 CB TRP A 4 -1.997 4.579 -3.350 1.00 45.25 C ATOM 46 CG TRP A 4 -1.467 4.384 -4.739 1.00 51.43 C ATOM 47 CD1 TRP A 4 -0.213 4.686 -5.187 1.00 22.54 C ATOM 48 CD2 TRP A 4 -2.178 3.844 -5.859 1.00 23.14 C ATOM 49 NE1 TRP A 4 -0.101 4.365 -6.520 1.00 34.33 N ATOM 50 CE2 TRP A 4 -1.291 3.848 -6.954 1.00 24.10 C ATOM 51 CE3 TRP A 4 -3.473 3.358 -6.043 1.00 42.14 C ATOM 52 CZ2 TRP A 4 -1.663 3.385 -8.214 1.00 70.44 C ATOM 53 CZ3 TRP A 4 -3.841 2.899 -7.294 1.00 65.14 C ATOM 54 CH2 TRP A 4 -2.939 2.914 -8.366 1.00 32.52 C ATOM 0 H TRP A 4 0.147 5.802 -2.865 1.00 43.31 H new ATOM 0 HA TRP A 4 -1.551 4.021 -1.325 1.00 54.03 H new ATOM 0 HB2 TRP A 4 -2.917 4.006 -3.236 1.00 45.25 H new ATOM 0 HB3 TRP A 4 -2.256 5.629 -3.212 1.00 45.25 H new ATOM 0 HD1 TRP A 4 0.574 5.114 -4.584 1.00 22.54 H new ATOM 0 HE1 TRP A 4 0.734 4.492 -7.092 1.00 34.33 H new ATOM 0 HE3 TRP A 4 -4.175 3.341 -5.223 1.00 42.14 H new ATOM 0 HZ2 TRP A 4 -0.969 3.397 -9.042 1.00 70.44 H new ATOM 0 HZ3 TRP A 4 -4.841 2.522 -7.448 1.00 65.14 H new ATOM 0 HH2 TRP A 4 -3.257 2.547 -9.331 1.00 32.52 H new ATOM 65 N ALA A 5 -1.159 1.882 -3.078 1.00 61.45 N ATOM 66 CA ALA A 5 -0.652 0.573 -3.472 1.00 71.24 C ATOM 67 C ALA A 5 -0.063 -0.170 -2.277 1.00 51.15 C ATOM 68 O ALA A 5 0.882 -0.946 -2.420 1.00 43.03 O ATOM 69 CB ALA A 5 0.390 0.720 -4.570 1.00 63.11 C ATOM 0 H ALA A 5 -2.169 1.989 -3.173 1.00 61.45 H new ATOM 0 HA ALA A 5 -1.488 -0.013 -3.855 1.00 71.24 H new ATOM 0 HB1 ALA A 5 0.760 -0.265 -4.855 1.00 63.11 H new ATOM 0 HB2 ALA A 5 -0.061 1.203 -5.437 1.00 63.11 H new ATOM 0 HB3 ALA A 5 1.219 1.328 -4.206 1.00 63.11 H new ATOM 75 N VAL A 6 -0.627 0.074 -1.098 1.00 41.30 N ATOM 76 CA VAL A 6 -0.158 -0.573 0.123 1.00 35.30 C ATOM 77 C VAL A 6 -0.977 -1.821 0.431 1.00 34.53 C ATOM 78 O VAL A 6 -1.056 -2.254 1.581 1.00 22.32 O ATOM 79 CB VAL A 6 -0.225 0.385 1.324 1.00 43.25 C ATOM 80 CG1 VAL A 6 0.570 1.650 1.047 1.00 14.24 C ATOM 81 CG2 VAL A 6 -1.671 0.717 1.662 1.00 2.25 C ATOM 0 H VAL A 6 -1.409 0.715 -0.962 1.00 41.30 H new ATOM 0 HA VAL A 6 0.881 -0.858 -0.045 1.00 35.30 H new ATOM 0 HB VAL A 6 0.221 -0.112 2.186 1.00 43.25 H new ATOM 0 HG11 VAL A 6 0.509 2.314 1.909 1.00 14.24 H new ATOM 0 HG12 VAL A 6 1.612 1.391 0.861 1.00 14.24 H new ATOM 0 HG13 VAL A 6 0.159 2.153 0.172 1.00 14.24 H new ATOM 0 HG21 VAL A 6 -1.699 1.396 2.514 1.00 2.25 H new ATOM 0 HG22 VAL A 6 -2.145 1.193 0.804 1.00 2.25 H new ATOM 0 HG23 VAL A 6 -2.206 -0.199 1.911 1.00 2.25 H new ATOM 91 N GLY A 7 -1.586 -2.395 -0.600 1.00 63.24 N ATOM 92 CA GLY A 7 -2.391 -3.589 -0.417 1.00 31.11 C ATOM 93 C GLY A 7 -2.083 -4.659 -1.445 1.00 61.12 C ATOM 94 O GLY A 7 -2.983 -5.356 -1.916 1.00 33.34 O ATOM 0 H GLY A 7 -1.537 -2.055 -1.560 1.00 63.24 H new ATOM 0 HA2 GLY A 7 -2.220 -3.989 0.582 1.00 31.11 H new ATOM 0 HA3 GLY A 7 -3.447 -3.324 -0.478 1.00 31.11 H new ATOM 98 N HIS A 8 -0.808 -4.791 -1.795 1.00 11.21 N ATOM 99 CA HIS A 8 -0.383 -5.785 -2.775 1.00 71.13 C ATOM 100 C HIS A 8 0.901 -6.475 -2.327 1.00 23.12 C ATOM 101 O HIS A 8 0.957 -7.701 -2.223 1.00 51.44 O ATOM 102 CB HIS A 8 -0.173 -5.127 -4.142 1.00 54.24 C ATOM 103 CG HIS A 8 -1.277 -4.178 -4.522 1.00 73.13 C ATOM 104 ND1 HIS A 8 -2.604 -4.567 -4.579 1.00 14.12 N ATOM 105 CD2 HIS A 8 -1.216 -2.860 -4.861 1.00 62.14 C ATOM 106 CE1 HIS A 8 -3.307 -3.504 -4.942 1.00 1.22 C ATOM 107 NE2 HIS A 8 -2.510 -2.448 -5.123 1.00 21.15 N ATOM 0 H HIS A 8 -0.051 -4.223 -1.415 1.00 11.21 H new ATOM 0 HA HIS A 8 -1.168 -6.536 -2.858 1.00 71.13 H new ATOM 0 HB2 HIS A 8 0.774 -4.588 -4.136 1.00 54.24 H new ATOM 0 HB3 HIS A 8 -0.093 -5.904 -4.903 1.00 54.24 H new ATOM 0 HD2 HIS A 8 -0.325 -2.252 -4.915 1.00 62.14 H new ATOM 0 HE1 HIS A 8 -4.379 -3.493 -5.074 1.00 1.22 H new ATOM 0 HE2 HIS A 8 -2.801 -1.511 -5.403 1.00 21.15 H new ATOM 115 N LEU A 9 1.933 -5.681 -2.063 1.00 2.31 N ATOM 116 CA LEU A 9 3.218 -6.215 -1.627 1.00 25.44 C ATOM 117 C LEU A 9 3.089 -6.909 -0.275 1.00 32.25 C ATOM 118 O LEU A 9 3.614 -8.004 -0.076 1.00 53.21 O ATOM 119 CB LEU A 9 4.256 -5.095 -1.540 1.00 3.22 C ATOM 120 CG LEU A 9 5.614 -5.386 -2.180 1.00 63.11 C ATOM 121 CD1 LEU A 9 5.643 -4.894 -3.619 1.00 14.10 C ATOM 122 CD2 LEU A 9 6.733 -4.745 -1.372 1.00 63.20 C ATOM 0 H LEU A 9 1.905 -4.665 -2.143 1.00 2.31 H new ATOM 0 HA LEU A 9 3.546 -6.950 -2.363 1.00 25.44 H new ATOM 0 HB2 LEU A 9 3.839 -4.204 -2.009 1.00 3.22 H new ATOM 0 HB3 LEU A 9 4.416 -4.856 -0.489 1.00 3.22 H new ATOM 0 HG LEU A 9 5.768 -6.465 -2.184 1.00 63.11 H new ATOM 0 HD11 LEU A 9 6.617 -5.110 -4.058 1.00 14.10 H new ATOM 0 HD12 LEU A 9 4.867 -5.400 -4.192 1.00 14.10 H new ATOM 0 HD13 LEU A 9 5.466 -3.819 -3.639 1.00 14.10 H new ATOM 0 HD21 LEU A 9 7.692 -4.963 -1.842 1.00 63.20 H new ATOM 0 HD22 LEU A 9 6.583 -3.666 -1.335 1.00 63.20 H new ATOM 0 HD23 LEU A 9 6.726 -5.147 -0.359 1.00 63.20 H new ATOM 134 N MET A 10 2.385 -6.264 0.650 1.00 64.55 N ATOM 135 CA MET A 10 2.183 -6.823 1.982 1.00 1.23 C ATOM 136 C MET A 10 0.702 -6.833 2.348 1.00 33.32 C ATOM 137 O MET A 10 0.344 -6.861 3.527 1.00 1.51 O ATOM 138 CB MET A 10 2.972 -6.020 3.018 1.00 74.22 C ATOM 139 CG MET A 10 2.552 -4.562 3.106 1.00 4.42 C ATOM 140 SD MET A 10 3.543 -3.489 2.049 1.00 71.11 S ATOM 141 CE MET A 10 2.278 -2.799 0.986 1.00 2.31 C ATOM 0 H MET A 10 1.946 -5.355 0.502 1.00 64.55 H new ATOM 0 HA MET A 10 2.544 -7.851 1.978 1.00 1.23 H new ATOM 0 HB2 MET A 10 2.849 -6.485 3.996 1.00 74.22 H new ATOM 0 HB3 MET A 10 4.033 -6.070 2.773 1.00 74.22 H new ATOM 0 HG2 MET A 10 1.502 -4.473 2.826 1.00 4.42 H new ATOM 0 HG3 MET A 10 2.636 -4.225 4.139 1.00 4.42 H new ATOM 0 HE1 MET A 10 2.666 -2.705 -0.028 1.00 2.31 H new ATOM 0 HE2 MET A 10 1.408 -3.456 0.982 1.00 2.31 H new ATOM 0 HE3 MET A 10 1.989 -1.815 1.356 1.00 2.31 H new TER 151 MET A 10