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= 0.0755 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.645 5.431 3.195 1.00 0.00 N ATOM 11 CA CYS A 2 8.480 6.444 2.546 1.00 0.00 C ATOM 12 C CYS A 2 8.156 6.529 1.053 1.00 0.00 C ATOM 13 O CYS A 2 7.878 7.612 0.548 1.00 0.00 O ATOM 14 CB CYS A 2 9.963 6.130 2.756 1.00 0.00 C ATOM 15 SG CYS A 2 11.131 7.235 1.929 1.00 0.00 S ATOM 0 HA CYS A 2 8.265 7.411 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.170 6.149 3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.151 5.112 2.413 1.00 0.00 H new ATOM 20 N CYS A 3 8.147 5.400 0.338 1.00 0.00 N ATOM 21 CA CYS A 3 7.749 5.396 -1.067 1.00 0.00 C ATOM 22 C CYS A 3 6.337 5.957 -1.234 1.00 0.00 C ATOM 23 O CYS A 3 6.085 6.768 -2.125 1.00 0.00 O ATOM 24 CB CYS A 3 7.811 3.972 -1.608 1.00 0.00 C ATOM 25 SG CYS A 3 9.436 3.214 -1.474 1.00 0.00 S ATOM 0 H CYS A 3 8.409 4.486 0.708 1.00 0.00 H new ATOM 0 HA CYS A 3 8.436 6.031 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.089 3.358 -1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.508 3.978 -2.655 1.00 0.00 H new ATOM 30 N SER A 4 5.416 5.546 -0.367 1.00 0.00 N ATOM 31 CA SER A 4 4.030 5.952 -0.356 1.00 0.00 C ATOM 32 C SER A 4 3.807 7.309 0.336 1.00 0.00 C ATOM 33 O SER A 4 2.715 7.556 0.847 1.00 0.00 O ATOM 34 CB SER A 4 3.226 4.796 0.246 1.00 0.00 C ATOM 35 OG SER A 4 3.842 4.160 1.361 1.00 0.00 O ATOM 0 H SER A 4 5.636 4.888 0.381 1.00 0.00 H new ATOM 0 HA SER A 4 3.678 6.140 -1.370 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.250 5.171 0.553 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.051 4.050 -0.530 1.00 0.00 H new ATOM 0 HG SER A 4 3.265 3.437 1.685 1.00 0.00 H new ATOM 41 N ASP A 5 4.801 8.199 0.379 1.00 0.00 N ATOM 42 CA ASP A 5 4.644 9.582 0.808 1.00 0.00 C ATOM 43 C ASP A 5 5.480 10.474 -0.105 1.00 0.00 C ATOM 44 O ASP A 5 6.694 10.284 -0.149 1.00 0.00 O ATOM 45 CB ASP A 5 5.120 9.732 2.251 1.00 0.00 C ATOM 46 CG ASP A 5 5.054 11.195 2.693 1.00 0.00 C ATOM 47 OD1 ASP A 5 3.960 11.806 2.600 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.090 11.736 3.146 1.00 0.00 O ATOM 0 H ASP A 5 5.757 7.968 0.109 1.00 0.00 H new ATOM 0 HA ASP A 5 3.595 9.871 0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.502 9.120 2.908 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.142 9.365 2.342 1.00 0.00 H new ATOM 53 N PRO A 6 4.916 11.445 -0.842 1.00 0.00 N ATOM 54 CA PRO A 6 5.667 12.194 -1.849 1.00 0.00 C ATOM 55 C PRO A 6 6.903 12.909 -1.289 1.00 0.00 C ATOM 56 O PRO A 6 7.888 13.097 -2.008 1.00 0.00 O ATOM 57 CB PRO A 6 4.667 13.167 -2.485 1.00 0.00 C ATOM 58 CG PRO A 6 3.519 13.234 -1.483 1.00 0.00 C ATOM 59 CD PRO A 6 3.519 11.838 -0.869 1.00 0.00 C ATOM 0 HA PRO A 6 6.084 11.512 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.113 14.148 -2.645 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.327 12.809 -3.457 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.684 14.006 -0.731 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.571 13.461 -1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.091 11.847 0.133 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.924 11.144 -1.463 1.00 0.00 H new ATOM 67 N ARG A 7 6.904 13.281 -0.004 1.00 0.00 N ATOM 68 CA ARG A 7 8.043 13.941 0.635 1.00 0.00 C ATOM 69 C ARG A 7 9.265 13.037 0.815 1.00 0.00 C ATOM 70 O ARG A 7 10.370 13.531 1.047 1.00 0.00 O ATOM 71 CB ARG A 7 7.580 14.568 1.968 1.00 0.00 C ATOM 72 CG ARG A 7 7.431 16.098 1.905 1.00 0.00 C ATOM 73 CD ARG A 7 8.742 16.821 2.241 1.00 0.00 C ATOM 74 NE ARG A 7 9.850 16.476 1.333 1.00 0.00 N ATOM 75 CZ ARG A 7 10.062 16.943 0.096 1.00 0.00 C ATOM 76 NH1 ARG A 7 9.241 17.819 -0.464 1.00 0.00 N ATOM 77 NH2 ARG A 7 11.105 16.523 -0.605 1.00 0.00 N ATOM 0 H ARG A 7 6.112 13.132 0.622 1.00 0.00 H new ATOM 0 HA ARG A 7 8.389 14.726 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.624 14.129 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.296 14.312 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.103 16.389 0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.654 16.415 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.574 17.897 2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.031 16.578 3.263 1.00 0.00 H new ATOM 0 HE ARG A 7 10.533 15.806 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.425 18.153 0.049 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.425 18.159 -1.408 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.749 15.842 -0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.264 16.881 -1.547 1.00 0.00 H new ATOM 91 N CYS A 8 9.073 11.735 0.663 1.00 0.00 N ATOM 92 CA CYS A 8 10.061 10.683 0.883 1.00 0.00 C ATOM 93 C CYS A 8 10.205 9.789 -0.362 1.00 0.00 C ATOM 94 O CYS A 8 11.276 9.232 -0.611 1.00 0.00 O ATOM 95 CB CYS A 8 9.663 9.934 2.159 1.00 0.00 C ATOM 96 SG CYS A 8 10.970 8.975 2.967 1.00 0.00 S ATOM 0 H CYS A 8 8.172 11.360 0.366 1.00 0.00 H new ATOM 0 HA CYS A 8 11.059 11.096 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.278 10.659 2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.842 9.258 1.917 1.00 0.00 H new ATOM 101 N ALA A 9 9.204 9.776 -1.250 1.00 0.00 N ATOM 102 CA ALA A 9 9.254 9.218 -2.599 1.00 0.00 C ATOM 103 C ALA A 9 10.379 9.819 -3.449 1.00 0.00 C ATOM 104 O ALA A 9 10.723 9.246 -4.483 1.00 0.00 O ATOM 105 CB ALA A 9 7.918 9.469 -3.298 1.00 0.00 C ATOM 0 H ALA A 9 8.291 10.176 -1.032 1.00 0.00 H new ATOM 0 HA ALA A 9 9.452 8.151 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.951 9.054 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.117 8.991 -2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.732 10.542 -3.353 1.00 0.00 H new ATOM 111 N TRP A 10 10.969 10.930 -3.002 1.00 0.00 N ATOM 112 CA TRP A 10 12.253 11.451 -3.437 1.00 0.00 C ATOM 113 C TRP A 10 13.320 10.363 -3.553 1.00 0.00 C ATOM 114 O TRP A 10 14.147 10.441 -4.460 1.00 0.00 O ATOM 115 CB TRP A 10 12.720 12.487 -2.402 1.00 0.00 C ATOM 116 CG TRP A 10 12.630 13.917 -2.813 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.549 14.538 -3.333 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.685 14.918 -2.747 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.869 15.856 -3.598 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.165 16.153 -3.224 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.032 14.897 -2.325 1.00 0.00 C ATOM 122 CZ2 TRP A 10 13.936 17.326 -3.238 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.814 16.066 -2.333 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.263 17.281 -2.776 1.00 0.00 C ATOM 0 H TRP A 10 10.535 11.516 -2.289 1.00 0.00 H new ATOM 0 HA TRP A 10 12.123 11.889 -4.427 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.131 12.354 -1.495 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.756 12.270 -2.144 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.588 14.078 -3.513 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.227 16.527 -4.018 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.469 13.968 -1.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.515 18.252 -3.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.840 16.030 -1.998 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.860 18.181 -2.761 1.00 0.00 H new ATOM 135 N GLU A 11 13.358 9.403 -2.624 1.00 0.00 N ATOM 136 CA GLU A 11 14.416 8.395 -2.612 1.00 0.00 C ATOM 137 C GLU A 11 13.928 6.993 -2.257 1.00 0.00 C ATOM 138 O GLU A 11 14.541 6.006 -2.662 1.00 0.00 O ATOM 139 CB GLU A 11 15.582 8.915 -1.750 1.00 0.00 C ATOM 140 CG GLU A 11 16.979 8.509 -2.241 1.00 0.00 C ATOM 141 CD GLU A 11 17.338 7.039 -2.022 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.157 6.521 -0.894 1.00 0.00 O ATOM 143 OE2 GLU A 11 17.902 6.413 -2.947 1.00 0.00 O ATOM 0 H GLU A 11 12.672 9.305 -1.876 1.00 0.00 H new ATOM 0 HA GLU A 11 14.787 8.254 -3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.529 10.003 -1.710 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.451 8.552 -0.731 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.052 8.731 -3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.720 9.128 -1.735 1.00 0.00 H new ATOM 150 N CYS A 12 12.748 6.907 -1.645 1.00 0.00 N ATOM 151 CA CYS A 12 11.944 5.694 -1.458 1.00 0.00 C ATOM 152 C CYS A 12 12.762 4.542 -0.832 1.00 0.00 C ATOM 153 O CYS A 12 12.459 3.360 -0.964 1.00 0.00 O ATOM 154 CB CYS A 12 11.235 5.403 -2.800 1.00 0.00 C ATOM 155 SG CYS A 12 10.422 3.814 -3.148 1.00 0.00 S ATOM 0 H CYS A 12 12.299 7.729 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 12 11.162 5.829 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.477 6.176 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.977 5.552 -3.584 1.00 0.00 H new