USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 1 GLY N :NH3+ 173:sc= 0 (180deg=-0.0247) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.358 15.206 3.437 1.00 0.00 N ATOM 2 CA GLY A 1 7.210 15.737 2.660 1.00 0.00 C ATOM 3 C GLY A 1 6.739 14.783 1.551 1.00 0.00 C ATOM 4 O GLY A 1 6.001 13.829 1.813 1.00 0.00 O ATOM 0 H1 GLY A 1 8.705 15.939 4.088 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.053 14.375 3.982 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.121 14.932 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.380 15.934 3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.491 16.691 2.215 1.00 0.00 H new ATOM 9 N CYS A 2 7.190 15.044 0.323 1.00 0.00 N ATOM 10 CA CYS A 2 6.965 14.152 -0.844 1.00 0.00 C ATOM 11 C CYS A 2 8.186 13.192 -1.049 1.00 0.00 C ATOM 12 O CYS A 2 8.194 12.108 -0.457 1.00 0.00 O ATOM 13 CB CYS A 2 6.571 15.104 -1.994 1.00 0.00 C ATOM 14 SG CYS A 2 6.551 14.272 -3.590 1.00 0.00 S ATOM 0 H CYS A 2 7.726 15.882 0.096 1.00 0.00 H new ATOM 0 HA CYS A 2 6.156 13.429 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.586 15.525 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.272 15.938 -2.030 1.00 0.00 H new ATOM 19 N CYS A 3 9.240 13.574 -1.794 1.00 0.00 N ATOM 20 CA CYS A 3 10.541 12.855 -1.769 1.00 0.00 C ATOM 21 C CYS A 3 11.390 13.229 -0.514 1.00 0.00 C ATOM 22 O CYS A 3 11.557 12.378 0.360 1.00 0.00 O ATOM 23 CB CYS A 3 11.244 13.085 -3.122 1.00 0.00 C ATOM 24 SG CYS A 3 12.878 12.327 -3.104 1.00 0.00 S ATOM 0 H CYS A 3 9.222 14.377 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 3 10.387 11.782 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.646 12.661 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.332 14.154 -3.319 1.00 0.00 H new ATOM 29 N SER A 4 11.902 14.475 -0.395 1.00 0.00 N ATOM 30 CA SER A 4 12.671 14.949 0.799 1.00 0.00 C ATOM 31 C SER A 4 13.911 14.058 1.174 1.00 0.00 C ATOM 32 O SER A 4 13.872 13.238 2.098 1.00 0.00 O ATOM 33 CB SER A 4 11.666 15.221 1.947 1.00 0.00 C ATOM 34 OG SER A 4 12.286 15.896 3.040 1.00 0.00 O ATOM 0 H SER A 4 11.799 15.187 -1.118 1.00 0.00 H new ATOM 0 HA SER A 4 13.167 15.889 0.558 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.837 15.821 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.245 14.277 2.293 1.00 0.00 H new ATOM 0 HG SER A 4 11.624 16.053 3.745 1.00 0.00 H new ATOM 40 N ASP A 5 14.984 14.139 0.371 1.00 0.00 N ATOM 41 CA ASP A 5 16.061 13.101 0.333 1.00 0.00 C ATOM 42 C ASP A 5 17.426 13.687 -0.203 1.00 0.00 C ATOM 43 O ASP A 5 17.394 14.617 -1.017 1.00 0.00 O ATOM 44 CB ASP A 5 15.549 11.950 -0.591 1.00 0.00 C ATOM 45 CG ASP A 5 16.280 10.617 -0.408 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.352 10.361 -0.951 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.632 9.763 0.434 1.00 0.00 O ATOM 0 H ASP A 5 15.142 14.915 -0.271 1.00 0.00 H new ATOM 0 HA ASP A 5 16.265 12.736 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.486 11.796 -0.404 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.647 12.264 -1.630 1.00 0.00 H new ATOM 53 N PRO A 6 18.637 13.140 0.103 1.00 0.00 N ATOM 54 CA PRO A 6 19.883 13.424 -0.675 1.00 0.00 C ATOM 55 C PRO A 6 19.836 13.369 -2.242 1.00 0.00 C ATOM 56 O PRO A 6 20.315 14.312 -2.879 1.00 0.00 O ATOM 57 CB PRO A 6 20.895 12.462 -0.035 1.00 0.00 C ATOM 58 CG PRO A 6 20.382 12.270 1.393 1.00 0.00 C ATOM 59 CD PRO A 6 18.866 12.274 1.276 1.00 0.00 C ATOM 0 HA PRO A 6 20.136 14.481 -0.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.939 11.515 -0.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.902 12.880 -0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.742 11.333 1.818 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.729 13.070 2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.468 11.271 1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.391 12.672 2.173 1.00 0.00 H new ATOM 67 N ARG A 7 19.220 12.352 -2.881 1.00 0.00 N ATOM 68 CA ARG A 7 18.845 12.412 -4.340 1.00 0.00 C ATOM 69 C ARG A 7 17.893 13.584 -4.804 1.00 0.00 C ATOM 70 O ARG A 7 17.960 14.029 -5.953 1.00 0.00 O ATOM 71 CB ARG A 7 18.310 11.029 -4.823 1.00 0.00 C ATOM 72 CG ARG A 7 16.879 10.650 -4.371 1.00 0.00 C ATOM 73 CD ARG A 7 16.370 9.292 -4.880 1.00 0.00 C ATOM 74 NE ARG A 7 15.109 8.976 -4.146 1.00 0.00 N ATOM 75 CZ ARG A 7 15.043 8.304 -2.992 1.00 0.00 C ATOM 76 NH1 ARG A 7 16.065 7.754 -2.416 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.902 8.206 -2.405 1.00 0.00 N ATOM 0 H ARG A 7 18.966 11.476 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 7 19.785 12.661 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.340 11.012 -5.912 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.995 10.256 -4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.848 10.646 -3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.192 11.427 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.188 9.330 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.116 8.516 -4.710 1.00 0.00 H new ATOM 0 HE ARG A 7 14.232 9.297 -4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.988 7.820 -2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.946 7.255 -1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.076 8.636 -2.821 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.824 7.699 -1.524 1.00 0.00 H new ATOM 90 N CYS A 8 16.998 14.052 -3.921 1.00 0.00 N ATOM 91 CA CYS A 8 16.096 15.193 -4.177 1.00 0.00 C ATOM 92 C CYS A 8 16.675 16.523 -3.593 1.00 0.00 C ATOM 93 O CYS A 8 16.448 16.867 -2.428 1.00 0.00 O ATOM 94 CB CYS A 8 14.746 14.780 -3.549 1.00 0.00 C ATOM 95 SG CYS A 8 14.070 13.318 -4.365 1.00 0.00 S ATOM 0 H CYS A 8 16.876 13.644 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 8 15.976 15.404 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.882 14.577 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.037 15.605 -3.628 1.00 0.00 H new ATOM 100 N ALA A 9 17.412 17.296 -4.407 1.00 0.00 N ATOM 101 CA ALA A 9 17.739 18.711 -4.078 1.00 0.00 C ATOM 102 C ALA A 9 16.554 19.671 -4.414 1.00 0.00 C ATOM 103 O ALA A 9 15.903 20.173 -3.492 1.00 0.00 O ATOM 104 CB ALA A 9 19.078 19.061 -4.744 1.00 0.00 C ATOM 0 H ALA A 9 17.796 16.975 -5.296 1.00 0.00 H new ATOM 0 HA ALA A 9 17.871 18.844 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.338 20.095 -4.516 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.857 18.399 -4.365 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.991 18.938 -5.824 1.00 0.00 H new ATOM 110 N TRP A 10 16.202 19.847 -5.699 1.00 0.00 N ATOM 111 CA TRP A 10 14.911 20.463 -6.111 1.00 0.00 C ATOM 112 C TRP A 10 14.061 19.473 -6.986 1.00 0.00 C ATOM 113 O TRP A 10 13.859 19.698 -8.185 1.00 0.00 O ATOM 114 CB TRP A 10 15.253 21.824 -6.787 1.00 0.00 C ATOM 115 CG TRP A 10 14.213 22.900 -6.499 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.997 23.113 -7.177 1.00 0.00 C ATOM 117 CD2 TRP A 10 14.237 23.815 -5.466 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.254 24.152 -6.583 1.00 0.00 N ATOM 119 CE2 TRP A 10 13.044 24.569 -5.527 1.00 0.00 C ATOM 120 CE3 TRP A 10 15.186 24.050 -4.436 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.792 25.569 -4.567 1.00 0.00 C ATOM 122 CZ3 TRP A 10 14.915 25.046 -3.497 1.00 0.00 C ATOM 123 CH2 TRP A 10 13.736 25.797 -3.562 1.00 0.00 C ATOM 0 H TRP A 10 16.794 19.571 -6.483 1.00 0.00 H new ATOM 0 HA TRP A 10 14.261 20.666 -5.260 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.228 22.164 -6.438 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.333 21.680 -7.865 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.675 22.552 -8.042 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.343 24.514 -6.866 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.096 23.471 -4.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.883 26.151 -4.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.626 25.240 -2.708 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.553 26.564 -2.824 1.00 0.00 H new ATOM 134 N ARG A 11 13.572 18.369 -6.385 1.00 0.00 N ATOM 135 CA ARG A 11 12.776 17.325 -7.098 1.00 0.00 C ATOM 136 C ARG A 11 11.298 17.286 -6.584 1.00 0.00 C ATOM 137 O ARG A 11 10.404 17.727 -7.311 1.00 0.00 O ATOM 138 CB ARG A 11 13.558 15.981 -7.034 1.00 0.00 C ATOM 139 CG ARG A 11 13.086 14.901 -8.039 1.00 0.00 C ATOM 140 CD ARG A 11 13.796 13.554 -7.821 1.00 0.00 C ATOM 141 NE ARG A 11 13.555 12.668 -8.988 1.00 0.00 N ATOM 142 CZ ARG A 11 13.772 11.354 -9.020 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.228 10.660 -8.021 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.513 10.737 -10.117 1.00 0.00 N ATOM 0 H ARG A 11 13.712 18.168 -5.395 1.00 0.00 H new ATOM 0 HA ARG A 11 12.662 17.562 -8.156 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.614 16.184 -7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.476 15.578 -6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.009 14.762 -7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.272 15.247 -9.056 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.866 13.713 -7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.428 13.081 -6.911 1.00 0.00 H new ATOM 0 HE ARG A 11 13.193 13.102 -9.837 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.445 11.120 -7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.369 9.655 -8.120 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.155 11.254 -10.921 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.665 9.731 -10.184 1.00 0.00 H new ATOM 157 N CYS A 12 11.018 16.770 -5.367 1.00 0.00 N ATOM 158 CA CYS A 12 9.642 16.754 -4.798 1.00 0.00 C ATOM 159 C CYS A 12 9.667 16.914 -3.252 1.00 0.00 C ATOM 160 O CYS A 12 10.439 16.318 -2.500 1.00 0.00 O ATOM 161 CB CYS A 12 8.930 15.461 -5.257 1.00 0.00 C ATOM 162 SG CYS A 12 7.152 15.583 -4.980 1.00 0.00 S ATOM 163 OXT CYS A 12 8.706 17.769 -2.794 1.00 0.00 O ATOM 0 H CYS A 12 11.723 16.358 -4.756 1.00 0.00 H new ATOM 0 HA CYS A 12 9.076 17.608 -5.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.128 15.286 -6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.331 14.606 -4.712 1.00 0.00 H new TER 169 CYS A 12