USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 VAL N :NH3+ 132:sc= 0.00525 (180deg=-0.199) USER MOD Single : A 4 HIS : no HD1:sc= -0.0204 K(o=-0.02,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 0.00 C ATOM 3 C VAL A 1 2.916 -1.278 -1.379 1.00 0.00 C ATOM 4 O VAL A 1 3.407 -1.822 -0.389 1.00 0.00 O ATOM 5 CB VAL A 1 3.036 1.214 -1.322 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.073 1.161 -0.211 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.706 1.278 -2.686 1.00 0.00 C ATOM 0 H1 VAL A 1 1.457 0.911 0.485 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.321 -0.140 -0.213 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.663 -0.770 0.615 1.00 0.00 H new ATOM 0 HA VAL A 1 1.373 0.051 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 1 2.444 2.120 -1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.729 2.028 -0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.571 1.167 0.756 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.664 0.250 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.368 2.143 -2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.285 0.369 -2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.945 1.368 -3.461 1.00 0.00 H new ATOM 17 N ASP A 2 3.063 -1.751 -2.611 1.00 0.00 N ATOM 18 CA ASP A 2 3.828 -2.964 -2.879 1.00 0.00 C ATOM 19 C ASP A 2 5.182 -2.627 -3.495 1.00 0.00 C ATOM 20 O ASP A 2 5.265 -2.241 -4.662 1.00 0.00 O ATOM 21 CB ASP A 2 3.046 -3.891 -3.811 1.00 0.00 C ATOM 22 CG ASP A 2 2.610 -3.196 -5.086 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.622 -2.434 -5.039 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.257 -3.415 -6.132 1.00 0.00 O ATOM 0 H ASP A 2 2.663 -1.313 -3.441 1.00 0.00 H new ATOM 0 HA ASP A 2 3.997 -3.474 -1.931 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.664 -4.753 -4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.168 -4.270 -3.289 1.00 0.00 H new ATOM 29 N ILE A 3 6.239 -2.774 -2.704 1.00 0.00 N ATOM 30 CA ILE A 3 7.589 -2.485 -3.173 1.00 0.00 C ATOM 31 C ILE A 3 8.392 -3.768 -3.361 1.00 0.00 C ATOM 32 O ILE A 3 9.613 -3.778 -3.203 1.00 0.00 O ATOM 33 CB ILE A 3 8.339 -1.562 -2.194 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.313 -2.152 -0.782 1.00 0.00 C ATOM 35 CG2 ILE A 3 7.727 -0.170 -2.203 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.478 -1.713 0.078 1.00 0.00 C ATOM 0 H ILE A 3 6.187 -3.091 -1.736 1.00 0.00 H new ATOM 0 HA ILE A 3 7.488 -1.978 -4.133 1.00 0.00 H new ATOM 0 HB ILE A 3 9.377 -1.483 -2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.382 -1.864 -0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.313 -3.240 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.268 0.470 -1.506 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.792 0.250 -3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.681 -0.230 -1.903 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.394 -2.169 1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.412 -2.025 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.468 -0.628 0.178 1.00 0.00 H new ATOM 48 N HIS A 4 7.698 -4.849 -3.703 1.00 0.00 N ATOM 49 CA HIS A 4 8.346 -6.138 -3.916 1.00 0.00 C ATOM 50 C HIS A 4 7.730 -6.866 -5.107 1.00 0.00 C ATOM 51 O HIS A 4 6.530 -7.137 -5.128 1.00 0.00 O ATOM 52 CB HIS A 4 8.234 -7.003 -2.660 1.00 0.00 C ATOM 53 CG HIS A 4 9.376 -7.956 -2.485 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.154 -8.399 -3.534 1.00 0.00 N ATOM 55 CD2 HIS A 4 9.871 -8.549 -1.374 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.077 -9.225 -3.076 1.00 0.00 C ATOM 57 NE2 HIS A 4 10.928 -9.333 -1.768 1.00 0.00 N ATOM 0 H HIS A 4 6.687 -4.858 -3.838 1.00 0.00 H new ATOM 0 HA HIS A 4 9.399 -5.956 -4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.176 -6.354 -1.786 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.303 -7.568 -2.700 1.00 0.00 H new ATOM 0 HD2 HIS A 4 9.504 -8.428 -0.366 1.00 0.00 H new ATOM 0 HE1 HIS A 4 11.826 -9.727 -3.670 1.00 0.00 H new ATOM 0 HE2 HIS A 4 11.504 -9.905 -1.151 1.00 0.00 H new ATOM 65 N VAL A 5 8.560 -7.178 -6.097 1.00 0.00 N ATOM 66 CA VAL A 5 8.097 -7.874 -7.292 1.00 0.00 C ATOM 67 C VAL A 5 7.636 -9.289 -6.959 1.00 0.00 C ATOM 68 O VAL A 5 7.554 -9.667 -5.790 1.00 0.00 O ATOM 69 CB VAL A 5 9.200 -7.944 -8.364 1.00 0.00 C ATOM 70 CG1 VAL A 5 9.719 -6.552 -8.688 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.332 -8.851 -7.905 1.00 0.00 C ATOM 0 H VAL A 5 9.556 -6.960 -6.095 1.00 0.00 H new ATOM 0 HA VAL A 5 7.255 -7.303 -7.685 1.00 0.00 H new ATOM 0 HB VAL A 5 8.773 -8.367 -9.273 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.498 -6.622 -9.447 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.901 -5.937 -9.063 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.131 -6.098 -7.787 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.103 -8.889 -8.675 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.760 -8.460 -6.982 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.945 -9.855 -7.729 1.00 0.00 H new ATOM 81 N TRP A 6 7.338 -10.067 -7.993 1.00 0.00 N ATOM 82 CA TRP A 6 6.886 -11.441 -7.811 1.00 0.00 C ATOM 83 C TRP A 6 8.059 -12.362 -7.491 1.00 0.00 C ATOM 84 O TRP A 6 8.902 -12.628 -8.347 1.00 0.00 O ATOM 85 CB TRP A 6 6.163 -11.933 -9.065 1.00 0.00 C ATOM 86 CG TRP A 6 4.698 -11.616 -9.070 1.00 0.00 C ATOM 87 CD1 TRP A 6 3.667 -12.504 -8.948 1.00 0.00 C ATOM 88 CD2 TRP A 6 4.102 -10.321 -9.204 1.00 0.00 C ATOM 89 NE1 TRP A 6 2.466 -11.838 -8.999 1.00 0.00 N ATOM 90 CE2 TRP A 6 2.705 -10.499 -9.154 1.00 0.00 C ATOM 91 CE3 TRP A 6 4.612 -9.030 -9.359 1.00 0.00 C ATOM 92 CZ2 TRP A 6 1.816 -9.432 -9.256 1.00 0.00 C ATOM 93 CZ3 TRP A 6 3.728 -7.972 -9.460 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.343 -8.178 -9.407 1.00 0.00 C ATOM 0 H TRP A 6 7.401 -9.770 -8.967 1.00 0.00 H new ATOM 0 HA TRP A 6 6.193 -11.460 -6.970 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.627 -11.484 -9.943 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.294 -13.012 -9.152 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.779 -13.572 -8.829 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.545 -12.271 -8.932 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.678 -8.861 -9.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.748 -9.589 -9.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.111 -6.970 -9.582 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.678 -7.331 -9.487 1.00 0.00 H new ATOM 105 N ASP A 7 8.106 -12.845 -6.254 1.00 0.00 N ATOM 106 CA ASP A 7 9.175 -13.738 -5.822 1.00 0.00 C ATOM 107 C ASP A 7 9.269 -14.955 -6.737 1.00 0.00 C ATOM 108 O ASP A 7 8.279 -15.647 -6.970 1.00 0.00 O ATOM 109 CB ASP A 7 8.943 -14.185 -4.378 1.00 0.00 C ATOM 110 CG ASP A 7 10.230 -14.582 -3.681 1.00 0.00 C ATOM 111 OD1 ASP A 7 11.266 -14.698 -4.369 1.00 0.00 O ATOM 112 OD2 ASP A 7 10.200 -14.775 -2.448 1.00 0.00 O ATOM 0 H ASP A 7 7.416 -12.633 -5.533 1.00 0.00 H new ATOM 0 HA ASP A 7 10.117 -13.192 -5.877 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.467 -13.377 -3.823 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.253 -15.029 -4.368 1.00 0.00 H new ATOM 117 N GLY A 8 10.468 -15.211 -7.252 1.00 0.00 N ATOM 118 CA GLY A 8 10.669 -16.344 -8.136 1.00 0.00 C ATOM 119 C GLY A 8 10.233 -16.054 -9.559 1.00 0.00 C ATOM 120 O GLY A 8 9.980 -16.974 -10.338 1.00 0.00 O ATOM 0 H GLY A 8 11.303 -14.654 -7.073 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.723 -16.622 -8.132 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.112 -17.201 -7.756 1.00 0.00 H new ATOM 124 N VAL A 9 10.143 -14.773 -9.899 1.00 0.00 N ATOM 125 CA VAL A 9 9.734 -14.364 -11.238 1.00 0.00 C ATOM 126 C VAL A 9 10.626 -13.247 -11.768 1.00 0.00 C ATOM 127 O VAL A 9 11.036 -12.359 -11.021 1.00 0.00 O ATOM 128 CB VAL A 9 8.269 -13.888 -11.256 1.00 0.00 C ATOM 129 CG1 VAL A 9 7.864 -13.460 -12.658 1.00 0.00 C ATOM 130 CG2 VAL A 9 7.348 -14.982 -10.737 1.00 0.00 C ATOM 0 H VAL A 9 10.348 -14.000 -9.266 1.00 0.00 H new ATOM 0 HA VAL A 9 9.832 -15.239 -11.880 1.00 0.00 H new ATOM 0 HB VAL A 9 8.177 -13.024 -10.598 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.826 -13.127 -12.651 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.505 -12.643 -12.988 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.970 -14.303 -13.341 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.317 -14.629 -10.756 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.441 -15.866 -11.368 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.625 -15.236 -9.714 1.00 0.00 H new TER 140 VAL A 9