USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, 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 4 SER OG : rot 180:sc= 0.0927 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.314 4.647 3.366 1.00 0.00 N ATOM 11 CA CYS A 2 8.079 6.036 2.988 1.00 0.00 C ATOM 12 C CYS A 2 7.737 6.205 1.500 1.00 0.00 C ATOM 13 O CYS A 2 7.394 7.309 1.090 1.00 0.00 O ATOM 14 CB CYS A 2 9.259 6.927 3.395 1.00 0.00 C ATOM 15 SG CYS A 2 10.591 7.093 2.180 1.00 0.00 S ATOM 0 HA CYS A 2 7.198 6.361 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.875 7.922 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.684 6.532 4.318 1.00 0.00 H new ATOM 20 N CYS A 3 7.814 5.153 0.675 1.00 0.00 N ATOM 21 CA CYS A 3 7.613 5.277 -0.768 1.00 0.00 C ATOM 22 C CYS A 3 6.221 5.814 -1.108 1.00 0.00 C ATOM 23 O CYS A 3 6.047 6.520 -2.103 1.00 0.00 O ATOM 24 CB CYS A 3 7.825 3.926 -1.455 1.00 0.00 C ATOM 25 SG CYS A 3 8.185 4.062 -3.221 1.00 0.00 S ATOM 0 H CYS A 3 8.015 4.203 0.988 1.00 0.00 H new ATOM 0 HA CYS A 3 8.349 5.993 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.646 3.403 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.932 3.315 -1.321 1.00 0.00 H new ATOM 30 N SER A 4 5.226 5.508 -0.276 1.00 0.00 N ATOM 31 CA SER A 4 3.849 5.945 -0.410 1.00 0.00 C ATOM 32 C SER A 4 3.660 7.428 -0.047 1.00 0.00 C ATOM 33 O SER A 4 2.531 7.921 -0.090 1.00 0.00 O ATOM 34 CB SER A 4 3.000 5.020 0.476 1.00 0.00 C ATOM 35 OG SER A 4 3.624 4.719 1.717 1.00 0.00 O ATOM 0 H SER A 4 5.372 4.921 0.546 1.00 0.00 H new ATOM 0 HA SER A 4 3.534 5.875 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.035 5.491 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.802 4.092 -0.060 1.00 0.00 H new ATOM 0 HG SER A 4 3.042 4.130 2.241 1.00 0.00 H new ATOM 41 N ASP A 5 4.722 8.140 0.337 1.00 0.00 N ATOM 42 CA ASP A 5 4.698 9.514 0.818 1.00 0.00 C ATOM 43 C ASP A 5 5.532 10.391 -0.123 1.00 0.00 C ATOM 44 O ASP A 5 6.763 10.276 -0.131 1.00 0.00 O ATOM 45 CB ASP A 5 5.223 9.573 2.258 1.00 0.00 C ATOM 46 CG ASP A 5 5.243 10.987 2.834 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.887 11.968 2.145 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.581 11.117 4.032 1.00 0.00 O ATOM 0 H ASP A 5 5.665 7.751 0.318 1.00 0.00 H new ATOM 0 HA ASP A 5 3.675 9.891 0.824 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.602 8.939 2.891 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.232 9.162 2.287 1.00 0.00 H new ATOM 53 N PRO A 6 4.915 11.280 -0.923 1.00 0.00 N ATOM 54 CA PRO A 6 5.650 12.144 -1.837 1.00 0.00 C ATOM 55 C PRO A 6 6.661 13.071 -1.141 1.00 0.00 C ATOM 56 O PRO A 6 7.627 13.483 -1.785 1.00 0.00 O ATOM 57 CB PRO A 6 4.595 12.889 -2.663 1.00 0.00 C ATOM 58 CG PRO A 6 3.326 12.798 -1.823 1.00 0.00 C ATOM 59 CD PRO A 6 3.482 11.464 -1.101 1.00 0.00 C ATOM 0 HA PRO A 6 6.293 11.549 -2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.884 13.926 -2.836 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.458 12.429 -3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.247 13.629 -1.122 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.430 12.818 -2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.966 11.475 -0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.052 10.650 -1.684 1.00 0.00 H new ATOM 67 N ARG A 7 6.572 13.330 0.177 1.00 0.00 N ATOM 68 CA ARG A 7 7.622 14.061 0.890 1.00 0.00 C ATOM 69 C ARG A 7 8.916 13.260 1.035 1.00 0.00 C ATOM 70 O ARG A 7 9.939 13.833 1.412 1.00 0.00 O ATOM 71 CB ARG A 7 7.098 14.565 2.252 1.00 0.00 C ATOM 72 CG ARG A 7 6.690 16.047 2.232 1.00 0.00 C ATOM 73 CD ARG A 7 6.126 16.533 3.579 1.00 0.00 C ATOM 74 NE ARG A 7 7.161 16.600 4.628 1.00 0.00 N ATOM 75 CZ ARG A 7 6.981 16.433 5.945 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.760 16.350 6.458 1.00 0.00 N ATOM 77 NH2 ARG A 7 8.036 16.335 6.748 1.00 0.00 N ATOM 0 H ARG A 7 5.787 13.044 0.762 1.00 0.00 H new ATOM 0 HA ARG A 7 7.883 14.927 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.240 13.962 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.869 14.417 3.008 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.556 16.653 1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.942 16.202 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.679 17.519 3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.329 15.862 3.900 1.00 0.00 H new ATOM 0 HE ARG A 7 8.113 16.794 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.945 16.413 5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.636 16.223 7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.978 16.387 6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.903 16.208 7.751 1.00 0.00 H new ATOM 91 N CYS A 8 8.906 11.974 0.706 1.00 0.00 N ATOM 92 CA CYS A 8 10.041 11.053 0.797 1.00 0.00 C ATOM 93 C CYS A 8 10.361 10.367 -0.538 1.00 0.00 C ATOM 94 O CYS A 8 11.461 9.827 -0.696 1.00 0.00 O ATOM 95 CB CYS A 8 9.738 9.995 1.862 1.00 0.00 C ATOM 96 SG CYS A 8 11.172 9.027 2.415 1.00 0.00 S ATOM 0 H CYS A 8 8.065 11.519 0.350 1.00 0.00 H new ATOM 0 HA CYS A 8 10.920 11.638 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.297 10.489 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.987 9.310 1.469 1.00 0.00 H new ATOM 101 N ALA A 9 9.434 10.398 -1.503 1.00 0.00 N ATOM 102 CA ALA A 9 9.512 9.675 -2.767 1.00 0.00 C ATOM 103 C ALA A 9 10.761 9.951 -3.610 1.00 0.00 C ATOM 104 O ALA A 9 11.072 9.129 -4.471 1.00 0.00 O ATOM 105 CB ALA A 9 8.247 9.935 -3.582 1.00 0.00 C ATOM 0 H ALA A 9 8.580 10.949 -1.417 1.00 0.00 H new ATOM 0 HA ALA A 9 9.595 8.622 -2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.305 9.395 -4.527 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.377 9.593 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.155 11.003 -3.780 1.00 0.00 H new ATOM 111 N TRP A 10 11.500 11.030 -3.346 1.00 0.00 N ATOM 112 CA TRP A 10 12.815 11.321 -3.883 1.00 0.00 C ATOM 113 C TRP A 10 13.721 10.090 -3.855 1.00 0.00 C ATOM 114 O TRP A 10 14.291 9.744 -4.892 1.00 0.00 O ATOM 115 CB TRP A 10 13.398 12.471 -3.050 1.00 0.00 C ATOM 116 CG TRP A 10 13.138 13.865 -3.535 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.237 14.230 -4.473 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.812 15.097 -3.137 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.334 15.585 -4.710 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.305 16.169 -3.929 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.819 15.417 -2.201 1.00 0.00 C ATOM 122 CZ2 TRP A 10 13.796 17.479 -3.823 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.307 16.731 -2.073 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.803 17.761 -2.885 1.00 0.00 C ATOM 0 H TRP A 10 11.171 11.761 -2.715 1.00 0.00 H new ATOM 0 HA TRP A 10 12.741 11.610 -4.931 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.006 12.387 -2.036 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.477 12.330 -2.987 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.545 13.561 -4.963 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.757 16.092 -5.381 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.223 14.638 -1.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.404 18.262 -4.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.075 16.949 -1.345 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.188 18.765 -2.788 1.00 0.00 H new ATOM 135 N GLU A 11 13.833 9.414 -2.707 1.00 0.00 N ATOM 136 CA GLU A 11 14.541 8.138 -2.603 1.00 0.00 C ATOM 137 C GLU A 11 13.585 6.965 -2.454 1.00 0.00 C ATOM 138 O GLU A 11 13.944 5.836 -2.771 1.00 0.00 O ATOM 139 CB GLU A 11 15.600 8.206 -1.492 1.00 0.00 C ATOM 140 CG GLU A 11 16.638 7.069 -1.520 1.00 0.00 C ATOM 141 CD GLU A 11 16.181 5.778 -0.832 1.00 0.00 C ATOM 142 OE1 GLU A 11 15.710 5.830 0.329 1.00 0.00 O ATOM 143 OE2 GLU A 11 16.381 4.676 -1.389 1.00 0.00 O ATOM 0 H GLU A 11 13.435 9.737 -1.825 1.00 0.00 H new ATOM 0 HA GLU A 11 15.069 7.957 -3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.124 9.159 -1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.095 8.194 -0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.886 6.845 -2.558 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.553 7.417 -1.041 1.00 0.00 H new ATOM 150 N CYS A 12 12.345 7.239 -2.067 1.00 0.00 N ATOM 151 CA CYS A 12 11.254 6.304 -1.798 1.00 0.00 C ATOM 152 C CYS A 12 11.568 5.224 -0.744 1.00 0.00 C ATOM 153 O CYS A 12 10.660 4.704 -0.108 1.00 0.00 O ATOM 154 CB CYS A 12 10.760 5.775 -3.156 1.00 0.00 C ATOM 155 SG CYS A 12 10.216 4.048 -3.287 1.00 0.00 S ATOM 0 H CYS A 12 12.049 8.204 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 12 10.438 6.829 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.929 6.406 -3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.564 5.922 -3.878 1.00 0.00 H new