USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 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 26:sc= 0.0144 USER MOD Single : A 6 HIS : no HD1:sc= -0.564 X(o=-0.56,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.293 -3.764 0.557 1.00 0.00 N ATOM 40 CA SER A 4 3.389 -3.884 2.011 1.00 0.00 C ATOM 41 C SER A 4 4.663 -3.228 2.516 1.00 0.00 C ATOM 42 O SER A 4 5.357 -3.758 3.388 1.00 0.00 O ATOM 43 CB SER A 4 3.402 -5.350 2.430 1.00 0.00 C ATOM 44 OG SER A 4 2.143 -5.941 2.135 1.00 0.00 O ATOM 0 HA SER A 4 2.520 -3.386 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.196 -5.881 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.613 -5.432 3.496 1.00 0.00 H new ATOM 0 HG SER A 4 1.717 -5.454 1.399 1.00 0.00 H new ATOM 50 N TRP A 5 4.966 -2.062 1.969 1.00 0.00 N ATOM 51 CA TRP A 5 6.156 -1.338 2.381 1.00 0.00 C ATOM 52 C TRP A 5 7.411 -2.147 2.053 1.00 0.00 C ATOM 53 O TRP A 5 7.355 -3.195 1.410 1.00 0.00 O ATOM 54 CB TRP A 5 6.112 -1.053 3.892 1.00 0.00 C ATOM 55 CG TRP A 5 6.640 0.317 4.161 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.047 1.466 3.777 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.856 0.692 4.860 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.830 2.531 4.191 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.960 2.101 4.867 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.871 -0.053 5.481 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.040 2.750 5.472 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.957 0.593 6.090 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.042 1.991 6.085 1.00 0.00 C ATOM 0 H TRP A 5 4.412 -1.601 1.247 1.00 0.00 H new ATOM 0 HA TRP A 5 6.186 -0.393 1.838 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.089 -1.137 4.258 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.705 -1.794 4.429 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.115 1.543 3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.603 3.510 4.019 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.815 -1.132 5.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.100 3.828 5.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.732 0.009 6.565 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.881 2.483 6.554 1.00 0.00 H new ATOM 74 N HIS A 6 8.538 -1.625 2.509 1.00 0.00 N ATOM 75 CA HIS A 6 9.840 -2.241 2.297 1.00 0.00 C ATOM 76 C HIS A 6 10.917 -1.300 2.830 1.00 0.00 C ATOM 77 O HIS A 6 11.840 -1.711 3.533 1.00 0.00 O ATOM 78 CB HIS A 6 10.083 -2.498 0.802 1.00 0.00 C ATOM 79 CG HIS A 6 10.664 -3.871 0.615 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.532 -4.180 -0.421 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.505 -5.027 1.330 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.859 -5.480 -0.300 1.00 0.00 C ATOM 83 NE2 HIS A 6 11.259 -6.045 0.753 1.00 0.00 N ATOM 0 H HIS A 6 8.576 -0.755 3.041 1.00 0.00 H new ATOM 0 HA HIS A 6 9.873 -3.196 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.147 -2.410 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.762 -1.747 0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.887 -5.133 2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.524 -6.003 -0.971 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.337 -7.013 1.066 1.00 0.00 H new ATOM 91 N ARG A 7 10.762 -0.018 2.488 1.00 0.00 N ATOM 92 CA ARG A 7 11.690 1.032 2.924 1.00 0.00 C ATOM 93 C ARG A 7 11.483 2.291 2.073 1.00 0.00 C ATOM 94 O ARG A 7 11.023 2.203 0.934 1.00 0.00 O ATOM 95 CB ARG A 7 13.160 0.586 2.805 1.00 0.00 C ATOM 96 CG ARG A 7 13.727 0.308 4.200 1.00 0.00 C ATOM 97 CD ARG A 7 14.972 -0.579 4.093 1.00 0.00 C ATOM 98 NE ARG A 7 16.079 -0.007 4.863 1.00 0.00 N ATOM 99 CZ ARG A 7 16.079 0.018 6.204 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.080 -0.480 6.892 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.092 0.545 6.835 1.00 0.00 N ATOM 0 H ARG A 7 9.996 0.321 1.906 1.00 0.00 H new ATOM 0 HA ARG A 7 11.479 1.240 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.230 -0.310 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.360 2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.981 1.247 4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.973 -0.182 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.745 -1.580 4.460 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.264 -0.682 3.048 1.00 0.00 H new ATOM 0 HE ARG A 7 16.877 0.385 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.284 -0.896 6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.099 -0.452 7.911 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.875 0.933 6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.101 0.569 7.855 1.00 0.00 H new ATOM 115 N PRO A 8 11.819 3.477 2.608 1.00 0.00 N ATOM 116 CA PRO A 8 11.658 4.739 1.865 1.00 0.00 C ATOM 117 C PRO A 8 12.827 5.018 0.929 1.00 0.00 C ATOM 118 O PRO A 8 13.481 6.059 1.010 1.00 0.00 O ATOM 119 CB PRO A 8 11.599 5.765 2.984 1.00 0.00 C ATOM 120 CG PRO A 8 12.304 5.157 4.192 1.00 0.00 C ATOM 121 CD PRO A 8 12.372 3.643 3.970 1.00 0.00 C ATOM 0 HA PRO A 8 10.785 4.737 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.085 6.692 2.681 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.565 6.011 3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.305 5.574 4.302 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.761 5.386 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.394 3.271 4.038 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.786 3.100 4.712 1.00 0.00 H new