USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 59.233 0.004 26.132 1.00 0.00 N ATOM 27 CA ALA A 3 59.312 1.467 26.084 1.00 0.00 C ATOM 28 C ALA A 3 59.537 2.031 24.657 1.00 0.00 C ATOM 29 O ALA A 3 59.407 3.241 24.460 1.00 0.00 O ATOM 30 CB ALA A 3 60.389 1.928 27.069 1.00 0.00 C ATOM 0 HA ALA A 3 58.345 1.872 26.381 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.461 3.015 27.046 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.125 1.603 28.075 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.349 1.495 26.788 1.00 0.00 H new ATOM 36 N SER A 4 59.830 1.163 23.676 1.00 0.00 N ATOM 37 CA SER A 4 59.924 1.455 22.235 1.00 0.00 C ATOM 38 C SER A 4 58.869 0.713 21.379 1.00 0.00 C ATOM 39 O SER A 4 58.881 0.846 20.152 1.00 0.00 O ATOM 40 CB SER A 4 61.335 1.108 21.732 1.00 0.00 C ATOM 41 OG SER A 4 62.347 1.743 22.502 1.00 0.00 O ATOM 0 H SER A 4 60.019 0.181 23.878 1.00 0.00 H new ATOM 0 HA SER A 4 59.721 2.520 22.119 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.477 0.028 21.768 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.432 1.408 20.689 1.00 0.00 H new ATOM 0 HG SER A 4 63.228 1.496 22.152 1.00 0.00 H new ATOM 47 N ASP A 5 57.958 -0.064 21.984 1.00 0.00 N ATOM 48 CA ASP A 5 56.852 -0.790 21.325 1.00 0.00 C ATOM 49 C ASP A 5 55.495 -0.380 21.959 1.00 0.00 C ATOM 50 O ASP A 5 55.075 -0.981 22.953 1.00 0.00 O ATOM 51 CB ASP A 5 57.114 -2.309 21.420 1.00 0.00 C ATOM 52 CG ASP A 5 56.139 -3.137 20.574 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.990 -2.845 19.363 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.539 -4.110 21.083 1.00 0.00 O ATOM 0 H ASP A 5 57.969 -0.213 22.993 1.00 0.00 H new ATOM 0 HA ASP A 5 56.801 -0.527 20.269 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.134 -2.517 21.098 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.039 -2.621 22.462 1.00 0.00 H new ATOM 59 N PRO A 6 54.809 0.659 21.434 1.00 0.00 N ATOM 60 CA PRO A 6 53.700 1.348 22.114 1.00 0.00 C ATOM 61 C PRO A 6 52.577 0.463 22.670 1.00 0.00 C ATOM 62 O PRO A 6 52.115 0.676 23.794 1.00 0.00 O ATOM 63 CB PRO A 6 53.165 2.338 21.078 1.00 0.00 C ATOM 64 CG PRO A 6 54.420 2.736 20.311 1.00 0.00 C ATOM 65 CD PRO A 6 55.211 1.431 20.261 1.00 0.00 C ATOM 0 HA PRO A 6 54.084 1.813 23.022 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.421 1.879 20.426 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.689 3.198 21.549 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.184 3.105 19.313 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.973 3.525 20.821 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.998 0.883 19.344 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.283 1.626 20.274 1.00 0.00 H new ATOM 73 N ARG A 7 52.134 -0.565 21.933 1.00 0.00 N ATOM 74 CA ARG A 7 51.038 -1.453 22.373 1.00 0.00 C ATOM 75 C ARG A 7 51.457 -2.523 23.397 1.00 0.00 C ATOM 76 O ARG A 7 50.618 -3.318 23.831 1.00 0.00 O ATOM 77 CB ARG A 7 50.248 -1.989 21.165 1.00 0.00 C ATOM 78 CG ARG A 7 49.631 -0.897 20.265 1.00 0.00 C ATOM 79 CD ARG A 7 48.513 -0.045 20.903 1.00 0.00 C ATOM 80 NE ARG A 7 48.993 1.015 21.816 1.00 0.00 N ATOM 81 CZ ARG A 7 49.560 2.166 21.494 1.00 0.00 C ATOM 82 NH1 ARG A 7 49.812 2.546 20.280 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 49.898 3.004 22.422 1.00 0.00 N ATOM 0 H ARG A 7 52.519 -0.807 21.020 1.00 0.00 H new ATOM 0 HA ARG A 7 50.345 -0.841 22.950 1.00 0.00 H new ATOM 0 HB2 ARG A 7 50.910 -2.608 20.560 1.00 0.00 H new ATOM 0 HB3 ARG A 7 49.450 -2.636 21.528 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.429 -0.229 19.940 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.231 -1.375 19.371 1.00 0.00 H new ATOM 0 HD2 ARG A 7 47.927 0.416 20.108 1.00 0.00 H new ATOM 0 HD3 ARG A 7 47.841 -0.704 21.453 1.00 0.00 H new ATOM 0 HE ARG A 7 48.872 0.837 22.813 1.00 0.00 H new ATOM 0 HH11 ARG A 7 49.570 1.941 19.495 1.00 0.00 H new ATOM 0 HH12 ARG A 7 50.253 3.450 20.110 1.00 0.00 H new ATOM 0 HH21 ARG A 7 49.727 2.777 23.402 1.00 0.00 H new ATOM 0 HH22 ARG A 7 50.335 3.891 22.173 1.00 0.00 H new ATOM 97 N CYS A 8 52.717 -2.489 23.842 1.00 0.00 N ATOM 98 CA CYS A 8 53.276 -3.256 24.956 1.00 0.00 C ATOM 99 C CYS A 8 53.724 -2.345 26.121 1.00 0.00 C ATOM 100 O CYS A 8 54.220 -2.825 27.144 1.00 0.00 O ATOM 101 CB CYS A 8 54.465 -4.034 24.388 1.00 0.00 C ATOM 102 SG CYS A 8 55.075 -5.418 25.386 1.00 0.00 S ATOM 0 H CYS A 8 53.416 -1.887 23.406 1.00 0.00 H new ATOM 0 HA CYS A 8 52.521 -3.923 25.373 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.185 -4.418 23.407 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.288 -3.336 24.234 1.00 0.00 H new ATOM 0 HG CYS A 8 56.078 -5.981 24.780 1.00 0.00 H new ATOM 107 N ALA A 9 53.583 -1.021 25.990 1.00 0.00 N ATOM 108 CA ALA A 9 54.140 -0.052 26.931 1.00 0.00 C ATOM 109 C ALA A 9 53.535 -0.122 28.351 1.00 0.00 C ATOM 110 O ALA A 9 54.175 0.283 29.324 1.00 0.00 O ATOM 111 CB ALA A 9 53.993 1.348 26.328 1.00 0.00 C ATOM 0 H ALA A 9 53.073 -0.591 25.218 1.00 0.00 H new ATOM 0 HA ALA A 9 55.191 -0.301 27.075 1.00 0.00 H new ATOM 0 HB1 ALA A 9 54.404 2.086 27.017 1.00 0.00 H new ATOM 0 HB2 ALA A 9 54.532 1.395 25.382 1.00 0.00 H new ATOM 0 HB3 ALA A 9 52.938 1.561 26.155 1.00 0.00 H new ATOM 117 N TRP A 10 52.321 -0.660 28.505 1.00 0.00 N ATOM 118 CA TRP A 10 51.743 -1.032 29.806 1.00 0.00 C ATOM 119 C TRP A 10 52.661 -1.961 30.625 1.00 0.00 C ATOM 120 O TRP A 10 52.797 -1.809 31.844 1.00 0.00 O ATOM 121 CB TRP A 10 50.389 -1.709 29.560 1.00 0.00 C ATOM 122 CG TRP A 10 50.416 -3.055 28.895 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.301 -3.297 27.569 1.00 0.00 C ATOM 124 CD2 TRP A 10 50.530 -4.368 29.527 1.00 0.00 C ATOM 125 NE1 TRP A 10 50.335 -4.660 27.344 1.00 0.00 N ATOM 126 CE2 TRP A 10 50.431 -5.371 28.520 1.00 0.00 C ATOM 127 CE3 TRP A 10 50.707 -4.808 30.856 1.00 0.00 C ATOM 128 CZ2 TRP A 10 50.431 -6.740 28.818 1.00 0.00 C ATOM 129 CZ3 TRP A 10 50.690 -6.180 31.173 1.00 0.00 C ATOM 130 CH2 TRP A 10 50.542 -7.146 30.160 1.00 0.00 C ATOM 0 H TRP A 10 51.701 -0.853 27.719 1.00 0.00 H new ATOM 0 HA TRP A 10 51.622 -0.123 30.396 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.883 -1.814 30.519 1.00 0.00 H new ATOM 0 HB3 TRP A 10 49.781 -1.041 28.950 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.198 -2.541 26.804 1.00 0.00 H new ATOM 0 HE1 TRP A 10 50.294 -5.088 26.419 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.858 -4.082 31.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 50.347 -7.473 28.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 50.791 -6.493 32.202 1.00 0.00 H new ATOM 0 HH2 TRP A 10 50.514 -8.196 30.412 1.00 0.00 H new ATOM 141 N ARG A 11 53.306 -2.927 29.953 1.00 0.00 N ATOM 142 CA ARG A 11 54.151 -3.973 30.549 1.00 0.00 C ATOM 143 C ARG A 11 55.422 -3.359 31.137 1.00 0.00 C ATOM 144 O ARG A 11 55.753 -3.617 32.294 1.00 0.00 O ATOM 145 CB ARG A 11 54.443 -5.044 29.470 1.00 0.00 C ATOM 146 CG ARG A 11 54.366 -6.517 29.911 1.00 0.00 C ATOM 147 CD ARG A 11 55.304 -6.943 31.052 1.00 0.00 C ATOM 148 NE ARG A 11 54.764 -6.645 32.392 1.00 0.00 N ATOM 149 CZ ARG A 11 53.750 -7.210 33.024 1.00 0.00 C ATOM 150 NH1 ARG A 11 53.058 -8.204 32.536 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 53.441 -6.747 34.196 1.00 0.00 N ATOM 0 H ARG A 11 53.251 -3.004 28.937 1.00 0.00 H new ATOM 0 HA ARG A 11 53.637 -4.459 31.378 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.741 -4.899 28.649 1.00 0.00 H new ATOM 0 HB3 ARG A 11 55.441 -4.861 29.072 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.341 -6.728 30.216 1.00 0.00 H new ATOM 0 HG3 ARG A 11 54.577 -7.144 29.044 1.00 0.00 H new ATOM 0 HD2 ARG A 11 55.496 -8.013 30.975 1.00 0.00 H new ATOM 0 HD3 ARG A 11 56.262 -6.438 30.933 1.00 0.00 H new ATOM 0 HE ARG A 11 55.239 -5.900 32.901 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.290 -8.586 31.619 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.285 -8.599 33.072 1.00 0.00 H new ATOM 0 HH21 ARG A 11 53.974 -5.975 34.596 1.00 0.00 H new ATOM 0 HH22 ARG A 11 52.665 -7.155 34.717 1.00 0.00 H new ATOM 165 N CYS A 12 56.094 -2.517 30.354 1.00 0.00 N ATOM 166 CA CYS A 12 57.373 -1.877 30.700 1.00 0.00 C ATOM 167 C CYS A 12 57.333 -0.363 30.441 1.00 0.00 C ATOM 168 O CYS A 12 57.135 0.083 29.310 1.00 0.00 O ATOM 169 CB CYS A 12 58.521 -2.499 29.888 1.00 0.00 C ATOM 170 SG CYS A 12 58.477 -4.299 29.693 1.00 0.00 S ATOM 0 H CYS A 12 55.756 -2.249 29.429 1.00 0.00 H new ATOM 0 HA CYS A 12 57.543 -2.044 31.764 1.00 0.00 H new ATOM 0 HB2 CYS A 12 58.524 -2.047 28.896 1.00 0.00 H new ATOM 0 HB3 CYS A 12 59.463 -2.229 30.364 1.00 0.00 H new ATOM 0 HG CYS A 12 59.499 -4.684 28.988 1.00 0.00 H new