USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 178:sc= 0 (180deg=-0.00858) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.328 6.270 -1.742 1.00 0.00 N ATOM 2 CA GLY A 1 -0.903 5.767 -1.165 1.00 0.00 C ATOM 3 C GLY A 1 -1.033 4.268 -1.327 1.00 0.00 C ATOM 4 O GLY A 1 -2.127 3.745 -1.529 1.00 0.00 O ATOM 0 H1 GLY A 1 0.362 7.304 -1.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.140 5.846 -1.250 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.366 6.020 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.938 6.022 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.753 6.258 -1.639 1.00 0.00 H new ATOM 8 N SEC A 2 0.093 3.575 -1.238 1.00 0.00 N ATOM 9 CA SEC A 2 0.114 2.124 -1.377 1.00 0.00 C ATOM 10 CB SEC A 2 1.560 1.619 -1.424 1.00 0.00 C ATOM 11 SE SEC A 2 1.701 -0.325 -1.746 1.00 0.00 SE ATOM 12 C SEC A 2 -0.657 1.467 -0.237 1.00 0.00 C ATOM 13 O SEC A 2 -1.376 0.495 -0.436 1.00 0.00 O ATOM 0 HA SEC A 2 -0.374 1.853 -2.313 1.00 0.00 H new ATOM 18 N CYS A 3 -0.516 2.019 0.957 1.00 0.00 N ATOM 19 CA CYS A 3 -1.209 1.499 2.135 1.00 0.00 C ATOM 20 C CYS A 3 -2.706 1.810 2.082 1.00 0.00 C ATOM 21 O CYS A 3 -3.473 1.340 2.916 1.00 0.00 O ATOM 22 CB CYS A 3 -0.608 2.084 3.418 1.00 0.00 C ATOM 23 SG CYS A 3 0.952 1.311 3.978 1.00 0.00 S ATOM 0 H CYS A 3 0.074 2.831 1.141 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.080 0.417 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.431 3.148 3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.344 1.996 4.217 1.00 0.00 H new ATOM 28 N SER A 4 -3.111 2.614 1.106 1.00 0.00 N ATOM 29 CA SER A 4 -4.507 2.995 0.958 1.00 0.00 C ATOM 30 C SER A 4 -5.269 1.994 0.090 1.00 0.00 C ATOM 31 O SER A 4 -6.463 1.773 0.287 1.00 0.00 O ATOM 32 CB SER A 4 -4.599 4.390 0.359 1.00 0.00 C ATOM 33 OG SER A 4 -3.744 5.291 1.047 1.00 0.00 O ATOM 0 H SER A 4 -2.489 3.015 0.404 1.00 0.00 H new ATOM 0 HA SER A 4 -4.967 2.995 1.946 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.326 4.357 -0.696 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.628 4.746 0.411 1.00 0.00 H new ATOM 0 HG SER A 4 -3.817 6.182 0.645 1.00 0.00 H new ATOM 39 N ASP A 5 -4.575 1.394 -0.869 1.00 0.00 N ATOM 40 CA ASP A 5 -5.194 0.422 -1.760 1.00 0.00 C ATOM 41 C ASP A 5 -5.123 -0.976 -1.154 1.00 0.00 C ATOM 42 O ASP A 5 -4.067 -1.407 -0.701 1.00 0.00 O ATOM 43 CB ASP A 5 -4.506 0.438 -3.121 1.00 0.00 C ATOM 44 CG ASP A 5 -5.112 -0.562 -4.083 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.303 -0.419 -4.431 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.403 -1.510 -4.483 1.00 0.00 O ATOM 0 H ASP A 5 -3.585 1.563 -1.049 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.241 0.693 -1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.575 1.438 -3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.446 0.219 -2.992 1.00 0.00 H new ATOM 51 N PRO A 6 -6.257 -1.690 -1.118 1.00 0.00 N ATOM 52 CA PRO A 6 -6.347 -3.039 -0.536 1.00 0.00 C ATOM 53 C PRO A 6 -5.312 -4.035 -1.067 1.00 0.00 C ATOM 54 O PRO A 6 -4.721 -4.788 -0.292 1.00 0.00 O ATOM 55 CB PRO A 6 -7.756 -3.494 -0.922 1.00 0.00 C ATOM 56 CG PRO A 6 -8.532 -2.234 -1.074 1.00 0.00 C ATOM 57 CD PRO A 6 -7.565 -1.219 -1.614 1.00 0.00 C ATOM 0 HA PRO A 6 -6.149 -3.005 0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.747 -4.068 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.189 -4.136 -0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.373 -2.373 -1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.944 -1.911 -0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.591 -1.180 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.793 -0.216 -1.254 1.00 0.00 H new ATOM 65 N ARG A 7 -5.098 -4.062 -2.379 1.00 0.00 N ATOM 66 CA ARG A 7 -4.147 -4.999 -2.962 1.00 0.00 C ATOM 67 C ARG A 7 -2.722 -4.454 -2.910 1.00 0.00 C ATOM 68 O ARG A 7 -1.764 -5.138 -3.278 1.00 0.00 O ATOM 69 CB ARG A 7 -4.541 -5.339 -4.398 1.00 0.00 C ATOM 70 CG ARG A 7 -4.173 -4.271 -5.412 1.00 0.00 C ATOM 71 CD ARG A 7 -4.708 -4.592 -6.800 1.00 0.00 C ATOM 72 NE ARG A 7 -6.176 -4.613 -6.855 1.00 0.00 N ATOM 73 CZ ARG A 7 -6.961 -3.558 -6.594 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.434 -2.409 -6.196 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.280 -3.665 -6.718 1.00 0.00 N ATOM 0 H ARG A 7 -5.565 -3.453 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.174 -5.912 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.061 -6.276 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.617 -5.507 -4.438 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.568 -3.309 -5.085 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.088 -4.171 -5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.333 -3.853 -7.508 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.323 -5.561 -7.117 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.629 -5.491 -7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.424 -2.322 -6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.039 -1.611 -6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.695 -4.550 -7.012 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.878 -2.863 -6.520 1.00 0.00 H new ATOM 89 N SEC A 8 -2.583 -3.226 -2.458 1.00 0.00 N ATOM 90 CA SEC A 8 -1.275 -2.609 -2.357 1.00 0.00 C ATOM 91 CB SEC A 8 -1.315 -1.174 -2.895 1.00 0.00 C ATOM 92 SE SEC A 8 0.415 -0.581 -3.653 1.00 0.00 SE ATOM 93 C SEC A 8 -0.808 -2.634 -0.904 1.00 0.00 C ATOM 94 O SEC A 8 0.381 -2.758 -0.624 1.00 0.00 O ATOM 0 HA SEC A 8 -0.565 -3.172 -2.963 1.00 0.00 H new ATOM 99 N ALA A 9 -1.767 -2.511 0.008 1.00 0.00 N ATOM 100 CA ALA A 9 -1.511 -2.497 1.445 1.00 0.00 C ATOM 101 C ALA A 9 -0.679 -3.687 1.919 1.00 0.00 C ATOM 102 O ALA A 9 0.140 -3.540 2.825 1.00 0.00 O ATOM 103 CB ALA A 9 -2.826 -2.448 2.207 1.00 0.00 C ATOM 0 H ALA A 9 -2.754 -2.417 -0.232 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.924 -1.601 1.650 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.626 -2.438 3.278 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.373 -1.546 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.424 -3.325 1.958 1.00 0.00 H new ATOM 109 N TRP A 10 -0.892 -4.868 1.331 1.00 0.00 N ATOM 110 CA TRP A 10 -0.148 -6.052 1.746 1.00 0.00 C ATOM 111 C TRP A 10 1.346 -5.894 1.426 1.00 0.00 C ATOM 112 O TRP A 10 2.190 -6.605 1.968 1.00 0.00 O ATOM 113 CB TRP A 10 -0.767 -7.349 1.162 1.00 0.00 C ATOM 114 CG TRP A 10 -0.246 -7.831 -0.171 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.027 -8.232 -0.462 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.007 -8.028 -1.376 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.114 -8.635 -1.771 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.119 -8.523 -2.352 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.346 -7.828 -1.732 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.525 -8.820 -3.650 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.746 -8.126 -3.021 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.839 -8.618 -3.966 1.00 0.00 C ATOM 0 H TRP A 10 -1.563 -5.025 0.579 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.227 -6.150 2.829 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.622 -8.148 1.889 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.842 -7.196 1.068 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.849 -8.232 0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.960 -8.964 -2.235 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.055 -7.447 -1.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.174 -9.197 -4.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.777 -7.976 -3.304 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.184 -8.842 -4.964 1.00 0.00 H new ATOM 133 N ARG A 11 1.660 -4.920 0.578 1.00 0.00 N ATOM 134 CA ARG A 11 3.038 -4.611 0.215 1.00 0.00 C ATOM 135 C ARG A 11 3.371 -3.199 0.675 1.00 0.00 C ATOM 136 O ARG A 11 4.099 -2.467 0.004 1.00 0.00 O ATOM 137 CB ARG A 11 3.241 -4.705 -1.298 1.00 0.00 C ATOM 138 CG ARG A 11 3.171 -6.114 -1.852 1.00 0.00 C ATOM 139 CD ARG A 11 3.116 -6.124 -3.375 1.00 0.00 C ATOM 140 NE ARG A 11 1.877 -5.529 -3.895 1.00 0.00 N ATOM 141 CZ ARG A 11 1.724 -4.234 -4.193 1.00 0.00 C ATOM 142 NH1 ARG A 11 2.749 -3.392 -4.102 1.00 0.00 N ATOM 143 NH2 ARG A 11 0.540 -3.785 -4.594 1.00 0.00 N ATOM 0 H ARG A 11 0.968 -4.324 0.124 1.00 0.00 H new ATOM 0 HA ARG A 11 3.694 -5.334 0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.485 -4.095 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.211 -4.276 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.040 -6.680 -1.516 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.290 -6.617 -1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.972 -5.577 -3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.201 -7.150 -3.732 1.00 0.00 H new ATOM 0 HE ARG A 11 1.078 -6.147 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.663 -3.732 -3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.621 -2.406 -4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.249 -4.427 -4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.419 -2.798 -4.822 1.00 0.00 H new ATOM 157 N CYS A 12 2.811 -2.815 1.811 1.00 0.00 N ATOM 158 CA CYS A 12 3.019 -1.483 2.357 1.00 0.00 C ATOM 159 C CYS A 12 2.928 -1.512 3.878 1.00 0.00 C ATOM 160 O CYS A 12 2.910 -2.586 4.483 1.00 0.00 O ATOM 161 CB CYS A 12 1.973 -0.522 1.783 1.00 0.00 C ATOM 162 SG CYS A 12 2.138 1.211 2.332 1.00 0.00 S ATOM 0 H CYS A 12 2.206 -3.411 2.376 1.00 0.00 H new ATOM 0 HA CYS A 12 4.014 -1.137 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.033 -0.550 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.981 -0.882 2.057 1.00 0.00 H new TER 167 CYS A 12