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 39:sc= 0.0251 USER MOD Single : A 6 HIS : no HD1:sc= -0.526 X(o=-0.53,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.944 -2.702 -0.942 1.00 0.00 N ATOM 40 CA SER A 4 3.527 -3.206 0.298 1.00 0.00 C ATOM 41 C SER A 4 4.809 -2.461 0.619 1.00 0.00 C ATOM 42 O SER A 4 5.641 -2.205 -0.252 1.00 0.00 O ATOM 43 CB SER A 4 3.824 -4.701 0.190 1.00 0.00 C ATOM 44 OG SER A 4 2.600 -5.414 0.070 1.00 0.00 O ATOM 0 HA SER A 4 2.804 -3.046 1.098 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.459 -4.896 -0.675 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.371 -5.040 1.070 1.00 0.00 H new ATOM 0 HG SER A 4 1.981 -4.908 -0.496 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.105 1.887 1.00 0.00 N ATOM 51 CA TRP A 5 6.111 -1.374 2.346 1.00 0.00 C ATOM 52 C TRP A 5 7.369 -2.229 2.273 1.00 0.00 C ATOM 53 O TRP A 5 7.311 -3.447 2.101 1.00 0.00 O ATOM 54 CB TRP A 5 5.907 -0.915 3.789 1.00 0.00 C ATOM 55 CG TRP A 5 6.586 0.396 3.987 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.173 1.566 3.455 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.788 0.687 4.748 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.049 2.565 3.846 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.063 2.070 4.647 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.655 -0.110 5.511 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.166 2.642 5.283 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.764 0.460 6.152 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.020 1.834 6.038 1.00 0.00 C ATOM 0 H TRP A 5 4.263 -2.312 2.615 1.00 0.00 H new ATOM 0 HA TRP A 5 6.236 -0.511 1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.843 -0.823 4.007 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.311 -1.655 4.479 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.304 1.701 2.828 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.958 3.545 3.577 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.467 -1.169 5.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.358 3.701 5.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.425 -0.163 6.737 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.876 2.267 6.533 1.00 0.00 H new ATOM 74 N HIS A 6 8.505 -1.559 2.413 1.00 0.00 N ATOM 75 CA HIS A 6 9.798 -2.224 2.373 1.00 0.00 C ATOM 76 C HIS A 6 10.873 -1.272 2.893 1.00 0.00 C ATOM 77 O HIS A 6 11.715 -1.644 3.710 1.00 0.00 O ATOM 78 CB HIS A 6 10.135 -2.649 0.936 1.00 0.00 C ATOM 79 CG HIS A 6 10.366 -4.136 0.883 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.375 -4.705 0.122 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.723 -5.182 1.495 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.310 -6.037 0.294 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.320 -6.383 1.122 1.00 0.00 N ATOM 0 H HIS A 6 8.556 -0.550 2.556 1.00 0.00 H new ATOM 0 HA HIS A 6 9.760 -3.114 3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.321 -2.374 0.266 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.024 -2.121 0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.881 -5.088 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.977 -6.742 -0.180 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.058 -7.324 1.417 1.00 0.00 H new ATOM 91 N ARG A 7 10.819 -0.032 2.409 1.00 0.00 N ATOM 92 CA ARG A 7 11.774 0.997 2.820 1.00 0.00 C ATOM 93 C ARG A 7 11.520 2.290 2.031 1.00 0.00 C ATOM 94 O ARG A 7 11.002 2.245 0.916 1.00 0.00 O ATOM 95 CB ARG A 7 13.220 0.534 2.583 1.00 0.00 C ATOM 96 CG ARG A 7 13.858 0.136 3.918 1.00 0.00 C ATOM 97 CD ARG A 7 14.802 -1.054 3.714 1.00 0.00 C ATOM 98 NE ARG A 7 15.756 -0.790 2.630 1.00 0.00 N ATOM 99 CZ ARG A 7 15.604 -1.282 1.389 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.560 -2.000 1.053 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.515 -1.027 0.489 1.00 0.00 N ATOM 0 H ARG A 7 10.125 0.285 1.732 1.00 0.00 H new ATOM 0 HA ARG A 7 11.636 1.180 3.886 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.234 -0.312 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.797 1.333 2.117 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.408 0.980 4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.082 -0.124 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.343 -1.256 4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.222 -1.947 3.483 1.00 0.00 H new ATOM 0 HE ARG A 7 16.570 -0.208 2.828 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.835 -2.199 1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.473 -2.360 0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.328 -0.461 0.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.414 -1.394 -0.457 1.00 0.00 H new ATOM 115 N PRO A 8 11.877 3.458 2.596 1.00 0.00 N ATOM 116 CA PRO A 8 11.668 4.752 1.918 1.00 0.00 C ATOM 117 C PRO A 8 12.804 5.123 0.967 1.00 0.00 C ATOM 118 O PRO A 8 13.335 6.233 1.011 1.00 0.00 O ATOM 119 CB PRO A 8 11.617 5.717 3.088 1.00 0.00 C ATOM 120 CG PRO A 8 12.375 5.069 4.245 1.00 0.00 C ATOM 121 CD PRO A 8 12.499 3.573 3.934 1.00 0.00 C ATOM 0 HA PRO A 8 10.781 4.750 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.070 6.671 2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.585 5.922 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.361 5.520 4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.845 5.223 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.539 3.248 3.925 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.981 2.963 4.674 1.00 0.00 H new