USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 TYR OH : rot -9:sc= -1.79! USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.146 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.148 -1.010 2.156 1.00 0.00 N ATOM 2 CA GLY A 1 -7.021 -0.411 2.924 1.00 0.00 C ATOM 3 C GLY A 1 -5.708 -0.656 2.178 1.00 0.00 C ATOM 4 O GLY A 1 -4.872 -1.424 2.609 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.041 -0.844 2.663 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.198 -0.572 1.214 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.993 -2.033 2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.184 0.659 3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.973 -0.849 3.921 1.00 0.00 H new ATOM 10 N TYR A 2 -5.521 -0.008 1.061 1.00 0.00 N ATOM 11 CA TYR A 2 -4.263 -0.204 0.286 1.00 0.00 C ATOM 12 C TYR A 2 -3.165 0.691 0.861 1.00 0.00 C ATOM 13 O TYR A 2 -3.197 1.896 0.719 1.00 0.00 O ATOM 14 CB TYR A 2 -4.503 0.171 -1.178 1.00 0.00 C ATOM 15 CG TYR A 2 -3.214 0.041 -1.957 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.818 -1.205 -2.464 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.419 1.172 -2.181 1.00 0.00 C ATOM 18 CE1 TYR A 2 -1.628 -1.317 -3.194 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.228 1.058 -2.909 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.834 -0.185 -3.416 1.00 0.00 C ATOM 21 OH TYR A 2 0.339 -0.295 -4.135 1.00 0.00 O ATOM 0 H TYR A 2 -6.185 0.649 0.651 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.956 -1.248 0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.266 -0.477 -1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.878 1.192 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.430 -2.078 -2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.724 2.132 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -1.323 -2.276 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.614 1.930 -3.079 1.00 0.00 H new ATOM 0 HH TYR A 2 0.540 -1.242 -4.290 1.00 0.00 H new ATOM 31 N ASP A 3 -2.189 0.112 1.503 1.00 0.00 N ATOM 32 CA ASP A 3 -1.090 0.934 2.077 1.00 0.00 C ATOM 33 C ASP A 3 -0.177 1.413 0.941 1.00 0.00 C ATOM 34 O ASP A 3 0.473 0.612 0.300 1.00 0.00 O ATOM 35 CB ASP A 3 -0.278 0.084 3.058 1.00 0.00 C ATOM 36 CG ASP A 3 0.448 0.999 4.044 1.00 0.00 C ATOM 37 OD1 ASP A 3 0.436 2.200 3.827 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.003 0.485 5.001 1.00 0.00 O ATOM 0 H ASP A 3 -2.106 -0.893 1.654 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.508 1.793 2.602 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.936 -0.599 3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.442 -0.528 2.516 1.00 0.00 H new ATOM 43 N PRO A 4 -0.154 2.706 0.722 1.00 0.00 N ATOM 44 CA PRO A 4 0.673 3.309 -0.338 1.00 0.00 C ATOM 45 C PRO A 4 2.140 3.349 0.094 1.00 0.00 C ATOM 46 O PRO A 4 3.039 3.280 -0.722 1.00 0.00 O ATOM 47 CB PRO A 4 0.100 4.721 -0.485 1.00 0.00 C ATOM 48 CG PRO A 4 -0.621 5.037 0.847 1.00 0.00 C ATOM 49 CD PRO A 4 -0.939 3.682 1.504 1.00 0.00 C ATOM 0 HA PRO A 4 0.649 2.752 -1.274 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.892 5.444 -0.679 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.593 4.774 -1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.011 5.644 1.496 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.534 5.605 0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.652 3.672 2.556 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.005 3.460 1.462 1.00 0.00 H new ATOM 57 N GLU A 5 2.392 3.451 1.370 1.00 0.00 N ATOM 58 CA GLU A 5 3.801 3.485 1.848 1.00 0.00 C ATOM 59 C GLU A 5 4.484 2.169 1.473 1.00 0.00 C ATOM 60 O GLU A 5 5.653 2.136 1.139 1.00 0.00 O ATOM 61 CB GLU A 5 3.822 3.658 3.368 1.00 0.00 C ATOM 62 CG GLU A 5 3.482 5.108 3.720 1.00 0.00 C ATOM 63 CD GLU A 5 4.769 5.880 4.009 1.00 0.00 C ATOM 64 OE1 GLU A 5 5.531 5.429 4.849 1.00 0.00 O ATOM 65 OE2 GLU A 5 4.974 6.909 3.386 1.00 0.00 O ATOM 0 H GLU A 5 1.683 3.512 2.101 1.00 0.00 H new ATOM 0 HA GLU A 5 4.328 4.319 1.385 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.104 2.982 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.805 3.398 3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.942 5.576 2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.825 5.138 4.589 1.00 0.00 H new ATOM 72 N THR A 6 3.761 1.083 1.517 1.00 0.00 N ATOM 73 CA THR A 6 4.361 -0.231 1.156 1.00 0.00 C ATOM 74 C THR A 6 4.068 -0.529 -0.316 1.00 0.00 C ATOM 75 O THR A 6 4.689 -1.377 -0.925 1.00 0.00 O ATOM 76 CB THR A 6 3.754 -1.330 2.030 1.00 0.00 C ATOM 77 OG1 THR A 6 3.926 -0.994 3.399 1.00 0.00 O ATOM 78 CG2 THR A 6 4.451 -2.662 1.739 1.00 0.00 C ATOM 0 H THR A 6 2.778 1.050 1.788 1.00 0.00 H new ATOM 0 HA THR A 6 5.439 -0.198 1.317 1.00 0.00 H new ATOM 0 HB THR A 6 2.691 -1.423 1.809 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.536 -1.697 3.960 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.017 -3.444 2.363 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.318 -2.920 0.688 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.515 -2.572 1.958 1.00 0.00 H new ATOM 86 N GLY A 7 3.123 0.164 -0.890 1.00 0.00 N ATOM 87 CA GLY A 7 2.786 -0.076 -2.322 1.00 0.00 C ATOM 88 C GLY A 7 1.961 -1.358 -2.443 1.00 0.00 C ATOM 89 O GLY A 7 1.856 -1.944 -3.503 1.00 0.00 O ATOM 0 H GLY A 7 2.569 0.886 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.225 0.769 -2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.698 -0.161 -2.912 1.00 0.00 H new ATOM 93 N THR A 8 1.378 -1.801 -1.363 1.00 0.00 N ATOM 94 CA THR A 8 0.561 -3.045 -1.417 1.00 0.00 C ATOM 95 C THR A 8 -0.377 -3.095 -0.211 1.00 0.00 C ATOM 96 O THR A 8 -0.289 -2.290 0.694 1.00 0.00 O ATOM 97 CB THR A 8 1.487 -4.265 -1.396 1.00 0.00 C ATOM 98 OG1 THR A 8 2.775 -3.872 -0.946 1.00 0.00 O ATOM 99 CG2 THR A 8 1.592 -4.851 -2.805 1.00 0.00 C ATOM 0 H THR A 8 1.432 -1.356 -0.447 1.00 0.00 H new ATOM 0 HA THR A 8 -0.029 -3.052 -2.334 1.00 0.00 H new ATOM 0 HB THR A 8 1.081 -5.019 -0.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.368 -4.652 -0.931 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.251 -5.719 -2.790 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.602 -5.153 -3.148 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.998 -4.099 -3.482 1.00 0.00 H new ATOM 107 N TRP A 9 -1.276 -4.039 -0.194 1.00 0.00 N ATOM 108 CA TRP A 9 -2.223 -4.154 0.945 1.00 0.00 C ATOM 109 C TRP A 9 -1.464 -4.590 2.199 1.00 0.00 C ATOM 110 O TRP A 9 -0.975 -5.698 2.287 1.00 0.00 O ATOM 111 CB TRP A 9 -3.280 -5.204 0.604 1.00 0.00 C ATOM 112 CG TRP A 9 -3.680 -5.065 -0.831 1.00 0.00 C ATOM 113 CD1 TRP A 9 -3.164 -5.773 -1.863 1.00 0.00 C ATOM 114 CD2 TRP A 9 -4.675 -4.177 -1.406 1.00 0.00 C ATOM 115 NE1 TRP A 9 -3.787 -5.377 -3.033 1.00 0.00 N ATOM 116 CE2 TRP A 9 -4.728 -4.393 -2.802 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.527 -3.218 -0.850 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -5.603 -3.677 -3.618 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.411 -2.492 -1.664 1.00 0.00 C ATOM 120 CH2 TRP A 9 -6.450 -2.722 -3.046 1.00 0.00 C ATOM 0 H TRP A 9 -1.395 -4.739 -0.926 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.699 -3.191 1.128 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.886 -6.204 0.787 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -4.151 -5.081 1.248 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.392 -6.524 -1.786 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.577 -5.764 -3.953 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -5.505 -3.034 0.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -5.627 -3.858 -4.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.064 -1.753 -1.223 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.133 -2.163 -3.668 1.00 0.00 H new ATOM 131 N GLY A 10 -1.362 -3.726 3.172 1.00 0.00 N ATOM 132 CA GLY A 10 -0.634 -4.091 4.420 1.00 0.00 C ATOM 133 C GLY A 10 -1.523 -3.806 5.632 1.00 0.00 C ATOM 134 O GLY A 10 -1.861 -4.749 6.329 1.00 0.00 O ATOM 135 OXT GLY A 10 -1.850 -2.650 5.843 1.00 0.00 O ATOM 0 H GLY A 10 -1.751 -2.783 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.359 -5.145 4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.292 -3.521 4.493 1.00 0.00 H new TER 139 GLY A 10