USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 3.004 1.794 -0.097 1.00 0.00 N ATOM 10 CA CYS A 2 3.699 3.003 -0.506 1.00 0.00 C ATOM 11 C CYS A 2 4.167 2.822 -1.951 1.00 0.00 C ATOM 12 O CYS A 2 4.137 3.766 -2.740 1.00 0.00 O ATOM 13 CB CYS A 2 4.860 3.334 0.433 1.00 0.00 C ATOM 14 SG CYS A 2 5.408 5.079 0.393 1.00 0.00 S ATOM 0 HA CYS A 2 3.019 3.853 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.567 3.084 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.707 2.696 0.179 1.00 0.00 H new ATOM 19 N CYS A 3 4.590 1.604 -2.254 1.00 0.00 N ATOM 20 CA CYS A 3 5.065 1.288 -3.591 1.00 0.00 C ATOM 21 C CYS A 3 3.863 1.278 -4.538 1.00 0.00 C ATOM 22 O CYS A 3 4.024 1.143 -5.750 1.00 0.00 O ATOM 23 CB CYS A 3 5.826 -0.039 -3.621 1.00 0.00 C ATOM 24 SG CYS A 3 6.764 -0.351 -5.162 1.00 0.00 S ATOM 0 H CYS A 3 4.614 0.824 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 3 5.776 2.047 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.518 -0.064 -2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.116 -0.853 -3.474 1.00 0.00 H new ATOM 29 N SER A 4 2.685 1.425 -3.949 1.00 0.00 N ATOM 30 CA SER A 4 1.457 1.434 -4.725 1.00 0.00 C ATOM 31 C SER A 4 1.254 2.809 -5.366 1.00 0.00 C ATOM 32 O SER A 4 0.783 2.906 -6.497 1.00 0.00 O ATOM 33 CB SER A 4 0.252 1.073 -3.853 1.00 0.00 C ATOM 34 OG SER A 4 -0.891 0.736 -4.636 1.00 0.00 O ATOM 0 H SER A 4 2.555 1.539 -2.944 1.00 0.00 H new ATOM 0 HA SER A 4 1.542 0.682 -5.510 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.510 0.233 -3.208 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.011 1.913 -3.202 1.00 0.00 H new ATOM 0 HG SER A 4 -1.638 0.510 -4.044 1.00 0.00 H new ATOM 40 N ASP A 5 1.621 3.837 -4.616 1.00 0.00 N ATOM 41 CA ASP A 5 1.485 5.201 -5.096 1.00 0.00 C ATOM 42 C ASP A 5 2.730 5.579 -5.903 1.00 0.00 C ATOM 43 O ASP A 5 3.836 5.148 -5.581 1.00 0.00 O ATOM 44 CB ASP A 5 1.359 6.186 -3.932 1.00 0.00 C ATOM 45 CG ASP A 5 0.027 6.132 -3.181 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.958 6.715 -3.777 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.065 5.563 -2.084 1.00 0.00 O ATOM 0 H ASP A 5 2.013 3.752 -3.678 1.00 0.00 H new ATOM 0 HA ASP A 5 0.587 5.254 -5.711 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.166 5.994 -3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.503 7.197 -4.314 1.00 0.00 H new ATOM 52 N PRO A 6 2.500 6.402 -6.960 1.00 0.00 N ATOM 53 CA PRO A 6 3.589 6.842 -7.815 1.00 0.00 C ATOM 54 C PRO A 6 4.432 7.914 -7.121 1.00 0.00 C ATOM 55 O PRO A 6 5.613 8.074 -7.425 1.00 0.00 O ATOM 56 CB PRO A 6 2.916 7.345 -9.082 1.00 0.00 C ATOM 57 CG PRO A 6 1.465 7.599 -8.711 1.00 0.00 C ATOM 58 CD PRO A 6 1.203 6.932 -7.371 1.00 0.00 C ATOM 0 HA PRO A 6 4.293 6.042 -8.044 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.392 8.257 -9.441 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.991 6.609 -9.883 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.268 8.669 -8.650 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.800 7.196 -9.475 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.818 7.645 -6.642 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.462 6.138 -7.462 1.00 0.00 H new ATOM 66 N ARG A 7 3.792 8.620 -6.201 1.00 0.00 N ATOM 67 CA ARG A 7 4.468 9.672 -5.460 1.00 0.00 C ATOM 68 C ARG A 7 5.483 9.068 -4.488 1.00 0.00 C ATOM 69 O ARG A 7 6.288 9.788 -3.899 1.00 0.00 O ATOM 70 CB ARG A 7 3.468 10.525 -4.678 1.00 0.00 C ATOM 71 CG ARG A 7 3.994 11.948 -4.484 1.00 0.00 C ATOM 72 CD ARG A 7 3.029 12.780 -3.636 1.00 0.00 C ATOM 73 NE ARG A 7 1.778 13.025 -4.388 1.00 0.00 N ATOM 74 CZ ARG A 7 0.672 13.587 -3.855 1.00 0.00 C ATOM 75 NH1 ARG A 7 0.678 14.035 -2.581 1.00 0.00 N ATOM 76 NH2 ARG A 7 -0.415 13.690 -4.597 1.00 0.00 N ATOM 0 H ARG A 7 2.812 8.485 -5.951 1.00 0.00 H new ATOM 0 HA ARG A 7 4.983 10.307 -6.181 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.517 10.555 -5.209 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.277 10.069 -3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.971 11.916 -4.002 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.133 12.424 -5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.807 12.258 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.493 13.729 -3.367 1.00 0.00 H new ATOM 0 HE ARG A 7 1.750 12.752 -5.370 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.522 13.950 -2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.161 14.458 -2.185 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.411 13.348 -5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.259 14.112 -4.209 1.00 0.00 H new ATOM 90 N CYS A 8 5.412 7.752 -4.348 1.00 0.00 N ATOM 91 CA CYS A 8 6.314 7.044 -3.458 1.00 0.00 C ATOM 92 C CYS A 8 7.100 6.022 -4.282 1.00 0.00 C ATOM 93 O CYS A 8 8.316 5.907 -4.138 1.00 0.00 O ATOM 94 CB CYS A 8 5.564 6.385 -2.298 1.00 0.00 C ATOM 95 SG CYS A 8 6.542 5.170 -1.342 1.00 0.00 S ATOM 0 H CYS A 8 4.743 7.158 -4.837 1.00 0.00 H new ATOM 0 HA CYS A 8 7.006 7.752 -3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.216 7.164 -1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.678 5.887 -2.693 1.00 0.00 H new ATOM 100 N ALA A 9 6.373 5.307 -5.128 1.00 0.00 N ATOM 101 CA ALA A 9 6.987 4.300 -5.976 1.00 0.00 C ATOM 102 C ALA A 9 8.119 4.938 -6.783 1.00 0.00 C ATOM 103 O ALA A 9 8.995 4.241 -7.290 1.00 0.00 O ATOM 104 CB ALA A 9 5.919 3.666 -6.870 1.00 0.00 C ATOM 0 H ALA A 9 5.364 5.405 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 9 7.422 3.504 -5.372 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.379 2.910 -7.507 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.154 3.200 -6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.462 4.435 -7.492 1.00 0.00 H new ATOM 110 N TRP A 10 8.063 6.260 -6.877 1.00 0.00 N ATOM 111 CA TRP A 10 9.072 7.000 -7.614 1.00 0.00 C ATOM 112 C TRP A 10 10.448 6.527 -7.138 1.00 0.00 C ATOM 113 O TRP A 10 11.403 6.507 -7.912 1.00 0.00 O ATOM 114 CB TRP A 10 8.872 8.509 -7.454 1.00 0.00 C ATOM 115 CG TRP A 10 9.990 9.354 -8.066 1.00 0.00 C ATOM 116 CD1 TRP A 10 11.016 9.946 -7.437 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.157 9.680 -9.462 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.826 10.626 -8.322 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.287 10.459 -9.592 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.377 9.327 -10.577 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.742 10.952 -10.822 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.844 9.828 -11.799 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.981 10.615 -11.947 1.00 0.00 C ATOM 0 H TRP A 10 7.335 6.836 -6.455 1.00 0.00 H new ATOM 0 HA TRP A 10 8.987 6.806 -8.683 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.925 8.790 -7.914 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.793 8.744 -6.393 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.186 9.896 -6.372 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.666 11.154 -8.088 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.489 8.718 -10.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.632 11.559 -10.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.282 9.586 -12.689 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.275 10.964 -12.926 1.00 0.00 H new ATOM 134 N ARG A 11 10.504 6.157 -5.866 1.00 0.00 N ATOM 135 CA ARG A 11 11.746 5.685 -5.278 1.00 0.00 C ATOM 136 C ARG A 11 11.776 4.156 -5.258 1.00 0.00 C ATOM 137 O ARG A 11 12.845 3.552 -5.317 1.00 0.00 O ATOM 138 CB ARG A 11 11.914 6.210 -3.852 1.00 0.00 C ATOM 139 CG ARG A 11 13.007 5.440 -3.108 1.00 0.00 C ATOM 140 CD ARG A 11 12.969 5.742 -1.609 1.00 0.00 C ATOM 141 NE ARG A 11 13.379 7.144 -1.365 1.00 0.00 N ATOM 142 CZ ARG A 11 13.361 7.737 -0.153 1.00 0.00 C ATOM 143 NH1 ARG A 11 12.985 7.045 0.944 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.717 9.005 -0.056 1.00 0.00 N ATOM 0 H ARG A 11 9.709 6.175 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 11 12.566 6.060 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.165 7.270 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.970 6.119 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.877 4.370 -3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.984 5.707 -3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.964 5.575 -1.221 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.633 5.062 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 11 13.695 7.696 -2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.712 6.066 0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.974 7.501 1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.000 9.521 -0.889 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.709 9.469 0.852 1.00 0.00 H new ATOM 158 N CYS A 12 10.588 3.573 -5.173 1.00 0.00 N ATOM 159 CA CYS A 12 10.465 2.126 -5.144 1.00 0.00 C ATOM 160 C CYS A 12 11.091 1.565 -6.422 1.00 0.00 C ATOM 161 O CYS A 12 11.004 2.181 -7.483 1.00 0.00 O ATOM 162 CB CYS A 12 9.010 1.686 -4.980 1.00 0.00 C ATOM 163 SG CYS A 12 8.783 -0.090 -4.600 1.00 0.00 S ATOM 0 H CYS A 12 9.703 4.077 -5.123 1.00 0.00 H new ATOM 0 HA CYS A 12 10.995 1.730 -4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.555 2.275 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.469 1.919 -5.897 1.00 0.00 H new