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 29:sc= 0.00219 USER MOD Single : A 6 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.775 -2.489 -1.013 1.00 0.00 N ATOM 40 CA SER A 4 3.303 -2.850 0.296 1.00 0.00 C ATOM 41 C SER A 4 4.547 -2.034 0.601 1.00 0.00 C ATOM 42 O SER A 4 5.111 -1.374 -0.273 1.00 0.00 O ATOM 43 CB SER A 4 3.653 -4.337 0.344 1.00 0.00 C ATOM 44 OG SER A 4 2.455 -5.102 0.343 1.00 0.00 O ATOM 0 HA SER A 4 2.536 -2.640 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.270 -4.605 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.237 -4.556 1.238 1.00 0.00 H new ATOM 0 HG SER A 4 1.752 -4.608 -0.128 1.00 0.00 H new ATOM 50 N TRP A 5 4.955 -2.077 1.857 1.00 0.00 N ATOM 51 CA TRP A 5 6.121 -1.333 2.297 1.00 0.00 C ATOM 52 C TRP A 5 7.378 -2.194 2.235 1.00 0.00 C ATOM 53 O TRP A 5 7.318 -3.398 1.986 1.00 0.00 O ATOM 54 CB TRP A 5 5.911 -0.850 3.729 1.00 0.00 C ATOM 55 CG TRP A 5 6.637 0.436 3.933 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.268 1.626 3.413 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.852 0.677 4.693 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.184 2.588 3.808 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.180 2.048 4.600 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.690 -0.158 5.447 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.306 2.573 5.236 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.822 0.363 6.089 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.131 1.727 5.984 1.00 0.00 C ATOM 0 H TRP A 5 4.496 -2.619 2.589 1.00 0.00 H new ATOM 0 HA TRP A 5 6.252 -0.480 1.630 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.848 -0.714 3.926 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.272 -1.599 4.433 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.402 1.800 2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.130 3.572 3.547 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.461 -1.210 5.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.538 3.624 5.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.459 -0.289 6.667 1.00 0.00 H new ATOM 0 HH2 TRP A 5 11.005 2.123 6.480 1.00 0.00 H new ATOM 74 N HIS A 6 8.519 -1.552 2.469 1.00 0.00 N ATOM 75 CA HIS A 6 9.797 -2.234 2.451 1.00 0.00 C ATOM 76 C HIS A 6 10.896 -1.279 2.900 1.00 0.00 C ATOM 77 O HIS A 6 11.775 -1.644 3.680 1.00 0.00 O ATOM 78 CB HIS A 6 10.123 -2.754 1.046 1.00 0.00 C ATOM 79 CG HIS A 6 10.944 -4.009 1.160 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.410 -4.701 0.054 1.00 0.00 N ATOM 81 CD2 HIS A 6 11.389 -4.705 2.253 1.00 0.00 C ATOM 82 CE1 HIS A 6 12.102 -5.764 0.505 1.00 0.00 C ATOM 83 NE2 HIS A 6 12.121 -5.813 1.841 1.00 0.00 N ATOM 0 H HIS A 6 8.578 -0.555 2.674 1.00 0.00 H new ATOM 0 HA HIS A 6 9.739 -3.083 3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.203 -2.956 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.670 -1.997 0.483 1.00 0.00 H new ATOM 0 HD2 HIS A 6 11.200 -4.434 3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.583 -6.489 -0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 6 12.574 -6.512 2.430 1.00 0.00 H new ATOM 91 N ARG A 7 10.825 -0.047 2.404 1.00 0.00 N ATOM 92 CA ARG A 7 11.808 0.972 2.762 1.00 0.00 C ATOM 93 C ARG A 7 11.486 2.293 2.051 1.00 0.00 C ATOM 94 O ARG A 7 10.831 2.297 1.009 1.00 0.00 O ATOM 95 CB ARG A 7 13.225 0.520 2.378 1.00 0.00 C ATOM 96 CG ARG A 7 13.998 0.131 3.639 1.00 0.00 C ATOM 97 CD ARG A 7 14.956 -1.018 3.319 1.00 0.00 C ATOM 98 NE ARG A 7 16.119 -0.984 4.209 1.00 0.00 N ATOM 99 CZ ARG A 7 16.043 -1.349 5.497 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.911 -1.753 6.023 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.114 -1.300 6.240 1.00 0.00 N ATOM 0 H ARG A 7 10.102 0.269 1.757 1.00 0.00 H new ATOM 0 HA ARG A 7 11.764 1.120 3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.175 -0.327 1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.744 1.322 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.556 0.989 4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.305 -0.168 4.425 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.438 -1.971 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.283 -0.947 2.282 1.00 0.00 H new ATOM 0 HE ARG A 7 17.016 -0.672 3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.068 -1.794 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.874 -2.026 7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.998 -0.986 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.067 -1.575 7.221 1.00 0.00 H new ATOM 115 N PRO A 8 11.937 3.432 2.605 1.00 0.00 N ATOM 116 CA PRO A 8 11.677 4.749 2.000 1.00 0.00 C ATOM 117 C PRO A 8 12.667 5.094 0.894 1.00 0.00 C ATOM 118 O PRO A 8 13.345 6.121 0.936 1.00 0.00 O ATOM 119 CB PRO A 8 11.839 5.686 3.185 1.00 0.00 C ATOM 120 CG PRO A 8 12.733 4.981 4.200 1.00 0.00 C ATOM 121 CD PRO A 8 12.727 3.487 3.857 1.00 0.00 C ATOM 0 HA PRO A 8 10.703 4.803 1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.284 6.630 2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.870 5.921 3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.747 5.380 4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.366 5.144 5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.737 3.102 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.269 2.894 4.649 1.00 0.00 H new