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 33:sc= 0.263 USER MOD Single : A 6 HIS : no HD1:sc= -0.569 X(o=-0.57,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.077 -1.455 -0.055 1.00 0.00 N ATOM 40 CA SER A 4 3.139 -2.378 0.330 1.00 0.00 C ATOM 41 C SER A 4 4.386 -1.605 0.722 1.00 0.00 C ATOM 42 O SER A 4 4.805 -0.675 0.033 1.00 0.00 O ATOM 43 CB SER A 4 3.476 -3.325 -0.821 1.00 0.00 C ATOM 44 OG SER A 4 2.275 -3.875 -1.345 1.00 0.00 O ATOM 0 HA SER A 4 2.788 -2.963 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.015 -2.789 -1.602 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.132 -4.122 -0.471 1.00 0.00 H new ATOM 0 HG SER A 4 1.552 -3.218 -1.265 1.00 0.00 H new ATOM 50 N TRP A 5 4.961 -1.992 1.852 1.00 0.00 N ATOM 51 CA TRP A 5 6.152 -1.319 2.350 1.00 0.00 C ATOM 52 C TRP A 5 7.397 -2.187 2.192 1.00 0.00 C ATOM 53 O TRP A 5 7.325 -3.358 1.821 1.00 0.00 O ATOM 54 CB TRP A 5 5.977 -0.969 3.829 1.00 0.00 C ATOM 55 CG TRP A 5 6.639 0.339 4.100 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.196 1.531 3.655 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.854 0.601 4.853 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.063 2.519 4.090 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.104 1.993 4.834 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.753 -0.226 5.544 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.212 2.544 5.480 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.867 0.323 6.195 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.097 1.705 6.164 1.00 0.00 C ATOM 0 H TRP A 5 4.627 -2.759 2.435 1.00 0.00 H new ATOM 0 HA TRP A 5 6.284 -0.412 1.761 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.918 -0.914 4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.413 -1.748 4.454 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.310 1.690 3.057 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.948 3.512 3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.586 -1.293 5.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.384 3.610 5.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.552 -0.323 6.724 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.957 2.121 6.668 1.00 0.00 H new ATOM 74 N HIS A 6 8.539 -1.575 2.486 1.00 0.00 N ATOM 75 CA HIS A 6 9.824 -2.250 2.394 1.00 0.00 C ATOM 76 C HIS A 6 10.919 -1.305 2.876 1.00 0.00 C ATOM 77 O HIS A 6 11.819 -1.693 3.622 1.00 0.00 O ATOM 78 CB HIS A 6 10.103 -2.671 0.944 1.00 0.00 C ATOM 79 CG HIS A 6 10.461 -4.132 0.900 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.364 -4.651 -0.013 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.037 -5.192 1.658 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.454 -5.974 0.217 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.665 -6.357 1.225 1.00 0.00 N ATOM 0 H HIS A 6 8.598 -0.604 2.792 1.00 0.00 H new ATOM 0 HA HIS A 6 9.806 -3.144 3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.226 -2.483 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.917 -2.075 0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.325 -5.133 2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.087 -6.645 -0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.548 -7.299 1.597 1.00 0.00 H new ATOM 91 N ARG A 7 10.815 -0.050 2.442 1.00 0.00 N ATOM 92 CA ARG A 7 11.777 0.984 2.826 1.00 0.00 C ATOM 93 C ARG A 7 11.486 2.277 2.054 1.00 0.00 C ATOM 94 O ARG A 7 10.912 2.236 0.965 1.00 0.00 O ATOM 95 CB ARG A 7 13.221 0.539 2.540 1.00 0.00 C ATOM 96 CG ARG A 7 13.921 0.192 3.857 1.00 0.00 C ATOM 97 CD ARG A 7 15.003 -0.859 3.604 1.00 0.00 C ATOM 98 NE ARG A 7 16.310 -0.221 3.419 1.00 0.00 N ATOM 99 CZ ARG A 7 16.975 0.346 4.436 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.482 0.355 5.652 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.136 0.899 4.212 1.00 0.00 N ATOM 0 H ARG A 7 10.073 0.277 1.823 1.00 0.00 H new ATOM 0 HA ARG A 7 11.673 1.156 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.221 -0.326 1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.762 1.334 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.365 1.088 4.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.195 -0.185 4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.047 -1.553 4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.750 -1.444 2.720 1.00 0.00 H new ATOM 0 HE ARG A 7 16.726 -0.208 2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.576 -0.075 5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.005 0.792 6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.529 0.897 3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.650 1.333 4.978 1.00 0.00 H new ATOM 115 N PRO A 8 11.870 3.440 2.605 1.00 0.00 N ATOM 116 CA PRO A 8 11.629 4.731 1.941 1.00 0.00 C ATOM 117 C PRO A 8 12.695 5.071 0.907 1.00 0.00 C ATOM 118 O PRO A 8 13.339 6.119 0.968 1.00 0.00 O ATOM 119 CB PRO A 8 11.674 5.705 3.107 1.00 0.00 C ATOM 120 CG PRO A 8 12.499 5.049 4.212 1.00 0.00 C ATOM 121 CD PRO A 8 12.561 3.548 3.909 1.00 0.00 C ATOM 0 HA PRO A 8 10.696 4.745 1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.123 6.650 2.802 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.667 5.929 3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.502 5.475 4.247 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.044 5.225 5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.589 3.191 3.851 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.062 2.960 4.680 1.00 0.00 H new