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 59.816 0.342 25.719 1.00 0.00 N ATOM 27 CA ALA A 3 59.515 1.765 25.517 1.00 0.00 C ATOM 28 C ALA A 3 59.355 2.160 24.030 1.00 0.00 C ATOM 29 O ALA A 3 58.587 3.072 23.711 1.00 0.00 O ATOM 30 CB ALA A 3 60.609 2.591 26.203 1.00 0.00 C ATOM 0 HA ALA A 3 58.544 1.973 25.965 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.404 3.653 26.065 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.625 2.360 27.268 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.577 2.348 25.765 1.00 0.00 H new ATOM 36 N SER A 4 60.038 1.462 23.115 1.00 0.00 N ATOM 37 CA SER A 4 59.882 1.612 21.658 1.00 0.00 C ATOM 38 C SER A 4 58.650 0.918 21.059 1.00 0.00 C ATOM 39 O SER A 4 58.331 1.175 19.897 1.00 0.00 O ATOM 40 CB SER A 4 61.128 1.088 20.946 1.00 0.00 C ATOM 41 OG SER A 4 62.252 1.882 21.261 1.00 0.00 O ATOM 0 H SER A 4 60.732 0.759 23.370 1.00 0.00 H new ATOM 0 HA SER A 4 59.740 2.681 21.499 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.313 0.054 21.239 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.965 1.090 19.868 1.00 0.00 H new ATOM 0 HG SER A 4 63.041 1.531 20.798 1.00 0.00 H new ATOM 47 N ASP A 5 57.977 0.039 21.802 1.00 0.00 N ATOM 48 CA ASP A 5 56.782 -0.716 21.414 1.00 0.00 C ATOM 49 C ASP A 5 55.576 -0.272 22.282 1.00 0.00 C ATOM 50 O ASP A 5 55.275 -0.918 23.290 1.00 0.00 O ATOM 51 CB ASP A 5 57.124 -2.212 21.579 1.00 0.00 C ATOM 52 CG ASP A 5 56.038 -3.169 21.069 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.870 -2.763 20.866 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.352 -4.355 20.810 1.00 0.00 O ATOM 0 H ASP A 5 58.270 -0.180 22.754 1.00 0.00 H new ATOM 0 HA ASP A 5 56.494 -0.529 20.379 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.053 -2.421 21.049 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.306 -2.417 22.634 1.00 0.00 H new ATOM 59 N PRO A 6 54.882 0.842 21.956 1.00 0.00 N ATOM 60 CA PRO A 6 53.837 1.438 22.805 1.00 0.00 C ATOM 61 C PRO A 6 52.749 0.454 23.262 1.00 0.00 C ATOM 62 O PRO A 6 52.367 0.463 24.437 1.00 0.00 O ATOM 63 CB PRO A 6 53.244 2.596 21.985 1.00 0.00 C ATOM 64 CG PRO A 6 53.688 2.323 20.548 1.00 0.00 C ATOM 65 CD PRO A 6 55.034 1.633 20.744 1.00 0.00 C ATOM 0 HA PRO A 6 54.280 1.775 23.742 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.157 2.622 22.065 1.00 0.00 H new ATOM 0 HB3 PRO A 6 53.613 3.560 22.337 1.00 0.00 H new ATOM 0 HG2 PRO A 6 52.979 1.687 20.018 1.00 0.00 H new ATOM 0 HG3 PRO A 6 53.784 3.243 19.971 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.282 1.002 19.890 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.839 2.361 20.847 1.00 0.00 H new ATOM 73 N ARG A 7 52.290 -0.435 22.370 1.00 0.00 N ATOM 74 CA ARG A 7 51.296 -1.489 22.668 1.00 0.00 C ATOM 75 C ARG A 7 51.738 -2.441 23.792 1.00 0.00 C ATOM 76 O ARG A 7 50.882 -2.994 24.489 1.00 0.00 O ATOM 77 CB ARG A 7 51.009 -2.282 21.379 1.00 0.00 C ATOM 78 CG ARG A 7 50.406 -1.468 20.214 1.00 0.00 C ATOM 79 CD ARG A 7 48.875 -1.374 20.236 1.00 0.00 C ATOM 80 NE ARG A 7 48.368 -0.609 21.389 1.00 0.00 N ATOM 81 CZ ARG A 7 47.145 -0.610 21.879 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.247 -1.480 21.523 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.818 0.297 22.749 1.00 0.00 N ATOM 0 H ARG A 7 52.603 -0.446 21.399 1.00 0.00 H new ATOM 0 HA ARG A 7 50.392 -0.997 23.027 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.940 -2.735 21.038 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.327 -3.097 21.620 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.821 -0.460 20.237 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.717 -1.919 19.272 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.531 -0.905 19.314 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.454 -2.379 20.259 1.00 0.00 H new ATOM 0 HE ARG A 7 49.043 -0.009 21.863 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.478 -2.200 20.838 1.00 0.00 H new ATOM 0 HH12 ARG A 7 45.312 -1.443 21.929 1.00 0.00 H new ATOM 0 HH21 ARG A 7 47.503 0.994 23.041 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.876 0.313 23.140 1.00 0.00 H new ATOM 97 N CYS A 8 53.049 -2.600 23.985 1.00 0.00 N ATOM 98 CA CYS A 8 53.694 -3.449 24.986 1.00 0.00 C ATOM 99 C CYS A 8 54.176 -2.658 26.206 1.00 0.00 C ATOM 100 O CYS A 8 54.167 -3.175 27.324 1.00 0.00 O ATOM 101 CB CYS A 8 54.907 -4.076 24.302 1.00 0.00 C ATOM 102 SG CYS A 8 55.669 -5.486 25.132 1.00 0.00 S ATOM 0 H CYS A 8 53.731 -2.107 23.409 1.00 0.00 H new ATOM 0 HA CYS A 8 52.977 -4.186 25.347 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.608 -4.391 23.302 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.666 -3.303 24.180 1.00 0.00 H new ATOM 0 HG CYS A 8 56.680 -5.907 24.432 1.00 0.00 H new ATOM 107 N ALA A 9 54.592 -1.401 26.007 1.00 0.00 N ATOM 108 CA ALA A 9 55.045 -0.507 27.070 1.00 0.00 C ATOM 109 C ALA A 9 54.044 -0.453 28.240 1.00 0.00 C ATOM 110 O ALA A 9 54.443 -0.483 29.404 1.00 0.00 O ATOM 111 CB ALA A 9 55.315 0.877 26.469 1.00 0.00 C ATOM 0 H ALA A 9 54.622 -0.972 25.082 1.00 0.00 H new ATOM 0 HA ALA A 9 55.971 -0.892 27.496 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.654 1.554 27.253 1.00 0.00 H new ATOM 0 HB2 ALA A 9 56.084 0.796 25.701 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.399 1.266 26.025 1.00 0.00 H new ATOM 117 N TRP A 10 52.750 -0.507 27.917 1.00 0.00 N ATOM 118 CA TRP A 10 51.613 -0.800 28.797 1.00 0.00 C ATOM 119 C TRP A 10 51.878 -1.777 29.960 1.00 0.00 C ATOM 120 O TRP A 10 51.514 -1.489 31.102 1.00 0.00 O ATOM 121 CB TRP A 10 50.511 -1.397 27.903 1.00 0.00 C ATOM 122 CG TRP A 10 49.338 -0.500 27.749 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.904 0.077 26.608 1.00 0.00 C ATOM 124 CD2 TRP A 10 48.441 -0.057 28.802 1.00 0.00 C ATOM 125 NE1 TRP A 10 47.792 0.850 26.890 1.00 0.00 N ATOM 126 CE2 TRP A 10 47.444 0.778 28.223 1.00 0.00 C ATOM 127 CE3 TRP A 10 48.396 -0.268 30.197 1.00 0.00 C ATOM 128 CZ2 TRP A 10 46.420 1.350 28.990 1.00 0.00 C ATOM 129 CZ3 TRP A 10 47.369 0.301 30.975 1.00 0.00 C ATOM 130 CH2 TRP A 10 46.381 1.102 30.373 1.00 0.00 C ATOM 0 H TRP A 10 52.445 -0.334 26.959 1.00 0.00 H new ATOM 0 HA TRP A 10 51.349 0.139 29.284 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.927 -1.614 26.919 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.182 -2.346 28.326 1.00 0.00 H new ATOM 0 HD1 TRP A 10 49.352 -0.045 25.633 1.00 0.00 H new ATOM 0 HE1 TRP A 10 47.291 1.405 26.197 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.156 -0.871 30.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 45.671 1.973 28.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 47.340 0.122 32.040 1.00 0.00 H new ATOM 0 HH2 TRP A 10 45.591 1.527 30.975 1.00 0.00 H new ATOM 141 N ARG A 11 52.484 -2.939 29.689 1.00 0.00 N ATOM 142 CA ARG A 11 52.703 -4.033 30.658 1.00 0.00 C ATOM 143 C ARG A 11 54.172 -4.148 31.095 1.00 0.00 C ATOM 144 O ARG A 11 54.592 -5.129 31.712 1.00 0.00 O ATOM 145 CB ARG A 11 52.111 -5.315 30.039 1.00 0.00 C ATOM 146 CG ARG A 11 51.810 -6.421 31.062 1.00 0.00 C ATOM 147 CD ARG A 11 50.878 -7.474 30.447 1.00 0.00 C ATOM 148 NE ARG A 11 50.576 -8.547 31.408 1.00 0.00 N ATOM 149 CZ ARG A 11 51.266 -9.659 31.597 1.00 0.00 C ATOM 150 NH1 ARG A 11 52.342 -9.952 30.921 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 50.867 -10.522 32.481 1.00 0.00 N ATOM 0 H ARG A 11 52.849 -3.156 28.762 1.00 0.00 H new ATOM 0 HA ARG A 11 52.188 -3.831 31.597 1.00 0.00 H new ATOM 0 HB2 ARG A 11 51.191 -5.061 29.513 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.807 -5.702 29.295 1.00 0.00 H new ATOM 0 HG2 ARG A 11 52.739 -6.891 31.384 1.00 0.00 H new ATOM 0 HG3 ARG A 11 51.347 -5.989 31.949 1.00 0.00 H new ATOM 0 HD2 ARG A 11 49.951 -6.999 30.126 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.343 -7.900 29.558 1.00 0.00 H new ATOM 0 HE ARG A 11 49.748 -8.419 31.989 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.687 -9.309 30.208 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.838 -10.824 31.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 50.024 -10.341 33.026 1.00 0.00 H new ATOM 0 HH22 ARG A 11 51.396 -11.381 32.630 1.00 0.00 H new ATOM 165 N CYS A 12 54.978 -3.144 30.753 1.00 0.00 N ATOM 166 CA CYS A 12 56.437 -3.189 30.906 1.00 0.00 C ATOM 167 C CYS A 12 56.917 -3.000 32.360 1.00 0.00 C ATOM 168 O CYS A 12 56.394 -2.172 33.112 1.00 0.00 O ATOM 169 CB CYS A 12 57.085 -2.194 29.943 1.00 0.00 C ATOM 170 SG CYS A 12 58.835 -2.482 29.572 1.00 0.00 S ATOM 0 H CYS A 12 54.637 -2.268 30.358 1.00 0.00 H new ATOM 0 HA CYS A 12 56.762 -4.196 30.645 1.00 0.00 H new ATOM 0 HB2 CYS A 12 56.527 -2.208 29.007 1.00 0.00 H new ATOM 0 HB3 CYS A 12 56.982 -1.193 30.361 1.00 0.00 H new ATOM 0 HG CYS A 12 59.259 -1.573 28.745 1.00 0.00 H new