USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (2 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+ -106:sc= 0.00452 (180deg=0) USER MOD Single : A 4 SER OG : rot 19:sc= 0.831 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.495 -13.045 5.153 1.00 0.00 N ATOM 2 CA GLY A 1 -17.190 -13.634 4.830 1.00 0.00 C ATOM 3 C GLY A 1 -16.601 -12.986 3.593 1.00 0.00 C ATOM 4 O GLY A 1 -17.315 -12.769 2.608 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.400 -12.425 5.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.835 -12.489 4.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.176 -13.803 5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.510 -13.507 5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.300 -14.706 4.668 1.00 0.00 H new ATOM 10 N CYS A 2 -15.291 -12.735 3.643 1.00 0.00 N ATOM 11 CA CYS A 2 -14.507 -11.931 2.735 1.00 0.00 C ATOM 12 C CYS A 2 -14.788 -12.185 1.264 1.00 0.00 C ATOM 13 O CYS A 2 -15.197 -11.274 0.552 1.00 0.00 O ATOM 14 CB CYS A 2 -13.026 -12.143 3.061 1.00 0.00 C ATOM 15 SG CYS A 2 -12.371 -10.959 4.246 1.00 0.00 S ATOM 0 H CYS A 2 -14.714 -13.127 4.387 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.796 -10.891 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.890 -13.151 3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.447 -12.080 2.139 1.00 0.00 H new ATOM 20 N CYS A 3 -14.548 -13.412 0.797 1.00 0.00 N ATOM 21 CA CYS A 3 -14.574 -13.740 -0.623 1.00 0.00 C ATOM 22 C CYS A 3 -15.926 -13.431 -1.271 1.00 0.00 C ATOM 23 O CYS A 3 -15.995 -13.185 -2.476 1.00 0.00 O ATOM 24 CB CYS A 3 -14.203 -15.211 -0.791 1.00 0.00 C ATOM 25 SG CYS A 3 -13.630 -15.748 -2.417 1.00 0.00 S ATOM 0 H CYS A 3 -14.330 -14.206 1.398 1.00 0.00 H new ATOM 0 HA CYS A 3 -13.847 -13.113 -1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.424 -15.446 -0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.075 -15.810 -0.527 1.00 0.00 H new ATOM 30 N SER A 4 -16.998 -13.458 -0.484 1.00 0.00 N ATOM 31 CA SER A 4 -18.363 -13.236 -0.922 1.00 0.00 C ATOM 32 C SER A 4 -18.857 -11.794 -0.727 1.00 0.00 C ATOM 33 O SER A 4 -20.004 -11.518 -1.081 1.00 0.00 O ATOM 34 CB SER A 4 -19.255 -14.266 -0.233 1.00 0.00 C ATOM 35 OG SER A 4 -18.971 -14.387 1.159 1.00 0.00 O ATOM 0 H SER A 4 -16.931 -13.643 0.517 1.00 0.00 H new ATOM 0 HA SER A 4 -18.406 -13.372 -2.003 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.300 -13.984 -0.365 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.124 -15.236 -0.713 1.00 0.00 H new ATOM 0 HG SER A 4 -18.478 -13.596 1.462 1.00 0.00 H new ATOM 41 N ASP A 5 -18.095 -10.882 -0.111 1.00 0.00 N ATOM 42 CA ASP A 5 -18.554 -9.560 0.259 1.00 0.00 C ATOM 43 C ASP A 5 -17.801 -8.452 -0.492 1.00 0.00 C ATOM 44 O ASP A 5 -16.642 -8.634 -0.873 1.00 0.00 O ATOM 45 CB ASP A 5 -18.493 -9.437 1.777 1.00 0.00 C ATOM 46 CG ASP A 5 -17.149 -9.084 2.414 1.00 0.00 C ATOM 47 OD1 ASP A 5 -16.521 -8.085 2.015 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.803 -9.745 3.423 1.00 0.00 O ATOM 0 H ASP A 5 -17.123 -11.057 0.145 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.591 -9.424 -0.049 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.216 -8.679 2.080 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -18.826 -10.384 2.203 1.00 0.00 H new ATOM 53 N PRO A 6 -18.442 -7.307 -0.785 1.00 0.00 N ATOM 54 CA PRO A 6 -17.853 -6.244 -1.594 1.00 0.00 C ATOM 55 C PRO A 6 -17.046 -5.248 -0.756 1.00 0.00 C ATOM 56 O PRO A 6 -16.986 -4.058 -1.081 1.00 0.00 O ATOM 57 CB PRO A 6 -19.047 -5.612 -2.312 1.00 0.00 C ATOM 58 CG PRO A 6 -20.143 -5.704 -1.257 1.00 0.00 C ATOM 59 CD PRO A 6 -19.856 -7.037 -0.570 1.00 0.00 C ATOM 0 HA PRO A 6 -17.116 -6.620 -2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.848 -4.581 -2.603 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.310 -6.154 -3.220 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.097 -4.871 -0.555 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.136 -5.688 -1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.085 -6.984 0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.473 -7.832 -0.989 1.00 0.00 H new ATOM 67 N LEU A 7 -16.400 -5.714 0.310 1.00 0.00 N ATOM 68 CA LEU A 7 -15.491 -4.924 1.130 1.00 0.00 C ATOM 69 C LEU A 7 -14.317 -5.786 1.612 1.00 0.00 C ATOM 70 O LEU A 7 -13.598 -5.383 2.534 1.00 0.00 O ATOM 71 CB LEU A 7 -16.285 -4.197 2.238 1.00 0.00 C ATOM 72 CG LEU A 7 -17.152 -5.058 3.178 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.332 -5.753 4.263 1.00 0.00 C ATOM 74 CD2 LEU A 7 -18.190 -4.170 3.869 1.00 0.00 C ATOM 0 H LEU A 7 -16.498 -6.676 0.634 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.025 -4.132 0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.575 -3.642 2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -16.935 -3.464 1.760 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.623 -5.823 2.560 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.993 -6.345 4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -15.593 -6.406 3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.823 -5.004 4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -18.804 -4.778 4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -17.682 -3.399 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -18.825 -3.700 3.118 1.00 0.00 H new ATOM 86 N CYS A 8 -14.105 -6.956 0.993 1.00 0.00 N ATOM 87 CA CYS A 8 -12.928 -7.799 1.186 1.00 0.00 C ATOM 88 C CYS A 8 -12.615 -8.736 0.012 1.00 0.00 C ATOM 89 O CYS A 8 -11.545 -9.341 -0.042 1.00 0.00 O ATOM 90 CB CYS A 8 -13.112 -8.607 2.464 1.00 0.00 C ATOM 91 SG CYS A 8 -11.646 -9.508 3.025 1.00 0.00 S ATOM 0 H CYS A 8 -14.770 -7.349 0.326 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.070 -7.130 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.430 -7.932 3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.921 -9.321 2.310 1.00 0.00 H new ATOM 96 N ALA A 9 -13.502 -8.862 -0.968 1.00 0.00 N ATOM 97 CA ALA A 9 -13.328 -9.799 -2.080 1.00 0.00 C ATOM 98 C ALA A 9 -12.248 -9.371 -3.094 1.00 0.00 C ATOM 99 O ALA A 9 -12.202 -9.942 -4.184 1.00 0.00 O ATOM 100 CB ALA A 9 -14.668 -10.067 -2.768 1.00 0.00 C ATOM 0 H ALA A 9 -14.364 -8.319 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.960 -10.728 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.521 -10.765 -3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.367 -10.496 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.073 -9.131 -3.153 1.00 0.00 H new ATOM 106 N TRP A 10 -11.367 -8.410 -2.775 1.00 0.00 N ATOM 107 CA TRP A 10 -10.258 -7.978 -3.614 1.00 0.00 C ATOM 108 C TRP A 10 -9.416 -9.124 -4.171 1.00 0.00 C ATOM 109 O TRP A 10 -8.926 -9.046 -5.297 1.00 0.00 O ATOM 110 CB TRP A 10 -9.405 -6.978 -2.829 1.00 0.00 C ATOM 111 CG TRP A 10 -8.386 -7.581 -1.904 1.00 0.00 C ATOM 112 CD1 TRP A 10 -8.639 -8.057 -0.666 1.00 0.00 C ATOM 113 CD2 TRP A 10 -6.968 -7.839 -2.138 1.00 0.00 C ATOM 114 NE1 TRP A 10 -7.499 -8.614 -0.130 1.00 0.00 N ATOM 115 CE2 TRP A 10 -6.448 -8.553 -1.017 1.00 0.00 C ATOM 116 CE3 TRP A 10 -6.072 -7.568 -3.193 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -5.122 -9.008 -0.968 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -4.736 -8.010 -3.150 1.00 0.00 C ATOM 119 CH2 TRP A 10 -4.265 -8.741 -2.046 1.00 0.00 C ATOM 0 H TRP A 10 -11.416 -7.900 -1.893 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.681 -7.498 -4.497 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.888 -6.332 -3.539 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.069 -6.341 -2.244 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.596 -8.008 -0.168 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.441 -9.020 0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.418 -7.010 -4.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.765 -9.558 -0.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.070 -7.786 -3.970 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.245 -9.096 -2.028 1.00 0.00 H new ATOM 130 N ARG A 11 -9.297 -10.208 -3.408 1.00 0.00 N ATOM 131 CA ARG A 11 -8.537 -11.398 -3.777 1.00 0.00 C ATOM 132 C ARG A 11 -8.937 -12.579 -2.897 1.00 0.00 C ATOM 133 O ARG A 11 -8.105 -13.409 -2.540 1.00 0.00 O ATOM 134 CB ARG A 11 -7.020 -11.100 -3.732 1.00 0.00 C ATOM 135 CG ARG A 11 -6.336 -11.777 -4.922 1.00 0.00 C ATOM 136 CD ARG A 11 -4.853 -11.417 -5.031 1.00 0.00 C ATOM 137 NE ARG A 11 -4.369 -11.620 -6.412 1.00 0.00 N ATOM 138 CZ ARG A 11 -3.562 -10.789 -7.085 1.00 0.00 C ATOM 139 NH1 ARG A 11 -2.958 -9.787 -6.457 1.00 0.00 N ATOM 140 NH2 ARG A 11 -3.357 -10.957 -8.385 1.00 0.00 N ATOM 0 H ARG A 11 -9.739 -10.284 -2.492 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.774 -11.678 -4.803 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.848 -10.024 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.594 -11.464 -2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.438 -12.858 -4.828 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.845 -11.488 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.703 -10.378 -4.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.273 -12.031 -4.342 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.675 -12.465 -6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.108 -9.647 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.344 -9.157 -6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.815 -11.723 -8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.741 -10.320 -8.891 1.00 0.00 H new ATOM 154 N CYS A 12 -10.221 -12.647 -2.535 1.00 0.00 N ATOM 155 CA CYS A 12 -10.894 -13.718 -1.805 1.00 0.00 C ATOM 156 C CYS A 12 -10.545 -13.752 -0.311 1.00 0.00 C ATOM 157 O CYS A 12 -11.407 -14.025 0.520 1.00 0.00 O ATOM 158 CB CYS A 12 -10.667 -15.066 -2.508 1.00 0.00 C ATOM 159 SG CYS A 12 -11.753 -16.433 -2.027 1.00 0.00 S ATOM 0 H CYS A 12 -10.867 -11.892 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.963 -13.506 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.772 -14.911 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.636 -15.372 -2.330 1.00 0.00 H new HETATM 164 N NH2 A 13 -9.322 -13.438 0.076 1.00 0.00 N TER 167 NH2 A 13