USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ 151:sc= 0.0271 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.618 -5.338 -9.489 1.00 0.00 N ATOM 2 CA LEU A 1 0.564 -4.383 -9.043 1.00 0.00 C ATOM 3 C LEU A 1 0.237 -4.638 -7.575 1.00 0.00 C ATOM 4 O LEU A 1 0.478 -5.724 -7.049 1.00 0.00 O ATOM 5 CB LEU A 1 -0.695 -4.580 -9.891 1.00 0.00 C ATOM 6 CG LEU A 1 -1.385 -3.231 -10.103 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.805 -2.549 -11.343 1.00 0.00 C ATOM 8 CD2 LEU A 1 -2.886 -3.453 -10.300 1.00 0.00 C ATOM 0 H1 LEU A 1 1.509 -5.525 -10.506 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.557 -4.927 -9.312 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.525 -6.229 -8.961 1.00 0.00 H new ATOM 0 HA LEU A 1 0.924 -3.361 -9.162 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.433 -5.021 -10.853 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.374 -5.274 -9.396 1.00 0.00 H new ATOM 0 HG LEU A 1 -1.221 -2.598 -9.231 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.297 -1.588 -11.493 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.265 -2.391 -11.205 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.969 -3.181 -12.216 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.379 -2.493 -10.451 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.049 -4.086 -11.172 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.301 -3.939 -9.417 1.00 0.00 H new ATOM 22 N GLY A 2 -0.315 -3.620 -6.920 1.00 0.00 N ATOM 23 CA GLY A 2 -0.672 -3.737 -5.509 1.00 0.00 C ATOM 24 C GLY A 2 0.122 -2.741 -4.671 1.00 0.00 C ATOM 25 O GLY A 2 0.671 -1.770 -5.191 1.00 0.00 O ATOM 0 H GLY A 2 -0.523 -2.713 -7.338 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.740 -3.558 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.476 -4.751 -5.161 1.00 0.00 H new ATOM 29 N ALA A 3 0.178 -2.992 -3.366 1.00 0.00 N ATOM 30 CA ALA A 3 0.912 -2.107 -2.465 1.00 0.00 C ATOM 31 C ALA A 3 1.600 -2.907 -1.367 1.00 0.00 C ATOM 32 O ALA A 3 1.151 -3.989 -0.988 1.00 0.00 O ATOM 33 CB ALA A 3 -0.030 -1.093 -1.816 1.00 0.00 C ATOM 0 H ALA A 3 -0.269 -3.789 -2.913 1.00 0.00 H new ATOM 0 HA ALA A 3 1.660 -1.582 -3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.538 -0.444 -1.149 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.506 -0.491 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.795 -1.620 -1.245 1.00 0.00 H new ATOM 39 N SER A 4 2.694 -2.353 -0.857 1.00 0.00 N ATOM 40 CA SER A 4 3.449 -3.007 0.208 1.00 0.00 C ATOM 41 C SER A 4 4.650 -2.160 0.591 1.00 0.00 C ATOM 42 O SER A 4 5.254 -1.490 -0.246 1.00 0.00 O ATOM 43 CB SER A 4 3.930 -4.392 -0.232 1.00 0.00 C ATOM 44 OG SER A 4 3.849 -5.289 0.869 1.00 0.00 O ATOM 0 H SER A 4 3.077 -1.458 -1.161 1.00 0.00 H new ATOM 0 HA SER A 4 2.788 -3.120 1.067 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.320 -4.756 -1.058 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.956 -4.335 -0.595 1.00 0.00 H new ATOM 0 HG SER A 4 4.155 -6.177 0.590 1.00 0.00 H new ATOM 50 N TRP A 5 4.976 -2.187 1.874 1.00 0.00 N ATOM 51 CA TRP A 5 6.094 -1.406 2.371 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.240 2.443 1.00 0.00 C ATOM 53 O TRP A 5 7.333 -3.450 2.668 1.00 0.00 O ATOM 54 CB TRP A 5 5.787 -0.854 3.763 1.00 0.00 C ATOM 55 CG TRP A 5 6.449 0.471 3.915 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.027 1.616 3.338 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.644 0.804 4.669 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.890 2.638 3.694 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.906 2.185 4.517 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.516 0.045 5.466 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.001 2.792 5.135 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.616 0.650 6.089 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.860 2.021 5.924 1.00 0.00 C ATOM 0 H TRP A 5 4.488 -2.735 2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 6.248 -0.584 1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.710 -0.755 3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.143 -1.543 4.529 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.159 1.718 2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.789 3.606 3.387 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.338 -1.012 5.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.183 3.849 5.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.280 0.057 6.700 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.710 2.481 6.406 1.00 0.00 H new ATOM 74 N HIS A 6 8.489 -1.559 2.258 1.00 0.00 N ATOM 75 CA HIS A 6 9.797 -2.202 2.306 1.00 0.00 C ATOM 76 C HIS A 6 10.816 -1.233 2.897 1.00 0.00 C ATOM 77 O HIS A 6 11.575 -1.580 3.802 1.00 0.00 O ATOM 78 CB HIS A 6 10.242 -2.626 0.896 1.00 0.00 C ATOM 79 CG HIS A 6 10.310 -4.128 0.806 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.514 -4.811 0.738 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.331 -5.089 0.775 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.231 -6.125 0.670 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.915 -6.350 0.688 1.00 0.00 N ATOM 0 H HIS A 6 8.521 -0.557 2.072 1.00 0.00 H new ATOM 0 HA HIS A 6 9.730 -3.092 2.931 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.543 -2.240 0.154 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.217 -2.196 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.269 -4.897 0.812 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.978 -6.903 0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.440 -7.252 0.647 1.00 0.00 H new ATOM 91 N ARG A 7 10.813 -0.010 2.374 1.00 0.00 N ATOM 92 CA ARG A 7 11.727 1.027 2.847 1.00 0.00 C ATOM 93 C ARG A 7 11.509 2.323 2.055 1.00 0.00 C ATOM 94 O ARG A 7 10.997 2.289 0.936 1.00 0.00 O ATOM 95 CB ARG A 7 13.185 0.577 2.687 1.00 0.00 C ATOM 96 CG ARG A 7 13.782 0.265 4.058 1.00 0.00 C ATOM 97 CD ARG A 7 14.907 -0.757 3.905 1.00 0.00 C ATOM 98 NE ARG A 7 14.869 -1.721 5.002 1.00 0.00 N ATOM 99 CZ ARG A 7 15.768 -2.709 5.118 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.733 -2.857 4.242 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.682 -3.539 6.122 1.00 0.00 N ATOM 0 H ARG A 7 10.189 0.288 1.624 1.00 0.00 H new ATOM 0 HA ARG A 7 11.523 1.204 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.305 2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.765 1.359 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.165 1.177 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.010 -0.125 4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.808 -1.276 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.871 -0.248 3.892 1.00 0.00 H new ATOM 0 HE ARG A 7 14.133 -1.640 5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.810 -2.214 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.407 -3.615 4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.936 -3.433 6.809 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.361 -4.294 6.219 1.00 0.00 H new ATOM 115 N PRO A 8 11.895 3.479 2.619 1.00 0.00 N ATOM 116 CA PRO A 8 11.730 4.773 1.935 1.00 0.00 C ATOM 117 C PRO A 8 12.853 5.061 0.946 1.00 0.00 C ATOM 118 O PRO A 8 13.540 6.079 1.032 1.00 0.00 O ATOM 119 CB PRO A 8 11.760 5.757 3.092 1.00 0.00 C ATOM 120 CG PRO A 8 12.513 5.085 4.236 1.00 0.00 C ATOM 121 CD PRO A 8 12.513 3.578 3.962 1.00 0.00 C ATOM 0 HA PRO A 8 10.823 4.817 1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.254 6.683 2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.748 6.020 3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.533 5.464 4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.033 5.302 5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.522 3.167 3.972 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.939 3.032 4.711 1.00 0.00 H new ATOM 129 N ASP A 9 13.027 4.144 0.005 1.00 0.00 N ATOM 130 CA ASP A 9 14.065 4.288 -1.011 1.00 0.00 C ATOM 131 C ASP A 9 13.445 4.330 -2.404 1.00 0.00 C ATOM 132 O ASP A 9 13.377 3.318 -3.102 1.00 0.00 O ATOM 133 CB ASP A 9 15.052 3.121 -0.939 1.00 0.00 C ATOM 134 CG ASP A 9 15.652 3.046 0.461 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.103 4.070 0.946 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.651 1.965 1.028 1.00 0.00 O ATOM 0 H ASP A 9 12.467 3.296 -0.078 1.00 0.00 H new ATOM 0 HA ASP A 9 14.594 5.222 -0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.545 2.187 -1.179 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.842 3.253 -1.678 1.00 0.00 H new ATOM 141 N LYS A 10 12.990 5.516 -2.800 1.00 0.00 N ATOM 142 CA LYS A 10 12.373 5.684 -4.113 1.00 0.00 C ATOM 143 C LYS A 10 13.434 5.646 -5.208 1.00 0.00 C ATOM 144 O LYS A 10 13.152 6.123 -6.295 1.00 0.00 O ATOM 145 CB LYS A 10 11.629 7.019 -4.187 1.00 0.00 C ATOM 146 CG LYS A 10 10.682 7.011 -5.390 1.00 0.00 C ATOM 147 CD LYS A 10 9.481 7.914 -5.101 1.00 0.00 C ATOM 148 CE LYS A 10 9.911 9.379 -5.196 1.00 0.00 C ATOM 149 NZ LYS A 10 8.844 10.247 -4.620 1.00 0.00 N ATOM 150 OXT LYS A 10 14.511 5.138 -4.944 1.00 0.00 O ATOM 0 H LYS A 10 13.036 6.366 -2.238 1.00 0.00 H new ATOM 0 HA LYS A 10 11.668 4.866 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.066 7.185 -3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.341 7.840 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 10 11.206 7.358 -6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.345 5.995 -5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.681 7.712 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.085 7.704 -4.108 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.847 9.530 -4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.093 9.649 -6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.135 11.243 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.960 10.110 -5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.691 9.994 -3.623 1.00 0.00 H new TER 164 LYS A 10