USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0 (180deg=-0.0244) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.241 6.571 -1.813 1.00 0.00 N ATOM 2 CA GLY A 1 -1.425 5.946 -1.257 1.00 0.00 C ATOM 3 C GLY A 1 -1.389 4.439 -1.395 1.00 0.00 C ATOM 4 O GLY A 1 -2.411 3.801 -1.635 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.329 7.605 -1.744 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.598 6.259 -1.283 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.141 6.298 -2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.514 6.211 -0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.310 6.335 -1.760 1.00 0.00 H new ATOM 8 N SEC A 2 -0.201 3.872 -1.242 1.00 0.00 N ATOM 9 CA SEC A 2 -0.023 2.429 -1.352 1.00 0.00 C ATOM 10 CB SEC A 2 1.466 2.071 -1.314 1.00 0.00 C ATOM 11 SE SEC A 2 1.792 0.125 -1.372 1.00 0.00 SE ATOM 12 C SEC A 2 -0.774 1.703 -0.242 1.00 0.00 C ATOM 13 O SEC A 2 -1.433 0.696 -0.476 1.00 0.00 O ATOM 0 HA SEC A 2 -0.435 2.106 -2.308 1.00 0.00 H new ATOM 18 N CYS A 3 -0.681 2.229 0.967 1.00 0.00 N ATOM 19 CA CYS A 3 -1.355 1.632 2.114 1.00 0.00 C ATOM 20 C CYS A 3 -2.861 1.896 2.064 1.00 0.00 C ATOM 21 O CYS A 3 -3.611 1.408 2.905 1.00 0.00 O ATOM 22 CB CYS A 3 -0.786 2.176 3.429 1.00 0.00 C ATOM 23 SG CYS A 3 0.926 1.665 3.844 1.00 0.00 S ATOM 0 H CYS A 3 -0.145 3.070 1.183 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.182 0.557 2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.819 3.265 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.443 1.865 4.241 1.00 0.00 H new ATOM 28 N SER A 4 -3.294 2.673 1.079 1.00 0.00 N ATOM 29 CA SER A 4 -4.702 3.002 0.927 1.00 0.00 C ATOM 30 C SER A 4 -5.412 1.952 0.079 1.00 0.00 C ATOM 31 O SER A 4 -6.579 1.640 0.309 1.00 0.00 O ATOM 32 CB SER A 4 -4.849 4.379 0.299 1.00 0.00 C ATOM 33 OG SER A 4 -4.041 5.332 0.975 1.00 0.00 O ATOM 0 H SER A 4 -2.686 3.087 0.372 1.00 0.00 H new ATOM 0 HA SER A 4 -5.166 3.013 1.913 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.565 4.336 -0.753 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.893 4.690 0.335 1.00 0.00 H new ATOM 0 HG SER A 4 -4.149 6.210 0.554 1.00 0.00 H new ATOM 39 N ASP A 5 -4.696 1.398 -0.891 1.00 0.00 N ATOM 40 CA ASP A 5 -5.258 0.372 -1.755 1.00 0.00 C ATOM 41 C ASP A 5 -5.044 -0.995 -1.123 1.00 0.00 C ATOM 42 O ASP A 5 -3.930 -1.333 -0.738 1.00 0.00 O ATOM 43 CB ASP A 5 -4.616 0.429 -3.142 1.00 0.00 C ATOM 44 CG ASP A 5 -5.213 -0.578 -4.109 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.937 -1.788 -3.971 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.965 -0.166 -5.012 1.00 0.00 O ATOM 0 H ASP A 5 -3.727 1.642 -1.098 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.327 0.548 -1.871 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.734 1.432 -3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.545 0.246 -3.050 1.00 0.00 H new ATOM 51 N PRO A 6 -6.117 -1.785 -0.982 1.00 0.00 N ATOM 52 CA PRO A 6 -6.066 -3.117 -0.361 1.00 0.00 C ATOM 53 C PRO A 6 -5.035 -4.059 -0.986 1.00 0.00 C ATOM 54 O PRO A 6 -4.427 -4.870 -0.286 1.00 0.00 O ATOM 55 CB PRO A 6 -7.485 -3.674 -0.568 1.00 0.00 C ATOM 56 CG PRO A 6 -8.127 -2.775 -1.571 1.00 0.00 C ATOM 57 CD PRO A 6 -7.481 -1.434 -1.393 1.00 0.00 C ATOM 0 HA PRO A 6 -5.760 -3.039 0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.454 -4.703 -0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.044 -3.680 0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.977 -3.149 -2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.203 -2.715 -1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.489 -0.855 -2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.990 -0.836 -0.637 1.00 0.00 H new ATOM 65 N ARG A 7 -4.843 -3.962 -2.293 1.00 0.00 N ATOM 66 CA ARG A 7 -3.893 -4.825 -2.980 1.00 0.00 C ATOM 67 C ARG A 7 -2.464 -4.321 -2.810 1.00 0.00 C ATOM 68 O ARG A 7 -1.512 -5.084 -2.898 1.00 0.00 O ATOM 69 CB ARG A 7 -4.261 -4.955 -4.456 1.00 0.00 C ATOM 70 CG ARG A 7 -3.349 -4.197 -5.409 1.00 0.00 C ATOM 71 CD ARG A 7 -4.056 -3.879 -6.711 1.00 0.00 C ATOM 72 NE ARG A 7 -4.980 -2.757 -6.559 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.767 -2.291 -7.527 1.00 0.00 C ATOM 74 NH1 ARG A 7 -5.801 -2.894 -8.713 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.521 -1.224 -7.305 1.00 0.00 N ATOM 0 H ARG A 7 -5.329 -3.299 -2.896 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.944 -5.815 -2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.250 -6.011 -4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.283 -4.601 -4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.016 -3.272 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.458 -4.791 -5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.319 -3.643 -7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.602 -4.758 -7.054 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.025 -2.299 -5.649 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.223 -3.717 -8.884 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.405 -2.533 -9.451 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.497 -0.763 -6.395 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.125 -0.864 -8.044 1.00 0.00 H new ATOM 89 N SEC A 8 -2.311 -3.037 -2.564 1.00 0.00 N ATOM 90 CA SEC A 8 -0.985 -2.472 -2.381 1.00 0.00 C ATOM 91 CB SEC A 8 -0.950 -1.022 -2.874 1.00 0.00 C ATOM 92 SE SEC A 8 0.856 -0.428 -3.413 1.00 0.00 SE ATOM 93 C SEC A 8 -0.603 -2.561 -0.904 1.00 0.00 C ATOM 94 O SEC A 8 0.559 -2.755 -0.552 1.00 0.00 O ATOM 0 HA SEC A 8 -0.261 -3.037 -2.968 1.00 0.00 H new ATOM 99 N ALA A 9 -1.610 -2.423 -0.049 1.00 0.00 N ATOM 100 CA ALA A 9 -1.440 -2.476 1.397 1.00 0.00 C ATOM 101 C ALA A 9 -0.864 -3.809 1.873 1.00 0.00 C ATOM 102 O ALA A 9 -0.191 -3.850 2.903 1.00 0.00 O ATOM 103 CB ALA A 9 -2.768 -2.210 2.090 1.00 0.00 C ATOM 0 H ALA A 9 -2.575 -2.270 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.721 -1.700 1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.629 -2.252 3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.134 -1.222 1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.494 -2.965 1.788 1.00 0.00 H new ATOM 109 N TRP A 10 -1.138 -4.900 1.145 1.00 0.00 N ATOM 110 CA TRP A 10 -0.646 -6.219 1.547 1.00 0.00 C ATOM 111 C TRP A 10 0.887 -6.259 1.607 1.00 0.00 C ATOM 112 O TRP A 10 1.471 -7.135 2.243 1.00 0.00 O ATOM 113 CB TRP A 10 -1.241 -7.357 0.672 1.00 0.00 C ATOM 114 CG TRP A 10 -0.687 -7.526 -0.725 1.00 0.00 C ATOM 115 CD1 TRP A 10 0.620 -7.470 -1.112 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.435 -7.842 -1.912 1.00 0.00 C ATOM 117 NE1 TRP A 10 0.732 -7.706 -2.460 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.514 -7.939 -2.974 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.794 -8.041 -2.188 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.903 -8.230 -4.279 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -3.177 -8.330 -3.485 1.00 0.00 C ATOM 122 CH2 TRP A 10 -2.235 -8.424 -4.514 1.00 0.00 C ATOM 0 H TRP A 10 -1.690 -4.894 0.287 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.002 -6.400 2.561 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.103 -8.298 1.205 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.315 -7.192 0.590 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.450 -7.268 -0.451 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.603 -7.707 -2.992 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.530 -7.970 -1.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.178 -8.300 -5.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.222 -8.486 -3.707 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.567 -8.655 -5.515 1.00 0.00 H new ATOM 133 N ARG A 11 1.528 -5.284 0.970 1.00 0.00 N ATOM 134 CA ARG A 11 2.982 -5.175 0.977 1.00 0.00 C ATOM 135 C ARG A 11 3.388 -3.711 0.982 1.00 0.00 C ATOM 136 O ARG A 11 4.339 -3.313 0.310 1.00 0.00 O ATOM 137 CB ARG A 11 3.607 -5.886 -0.226 1.00 0.00 C ATOM 138 CG ARG A 11 3.816 -7.376 -0.015 1.00 0.00 C ATOM 139 CD ARG A 11 4.656 -7.981 -1.129 1.00 0.00 C ATOM 140 NE ARG A 11 5.960 -7.320 -1.262 1.00 0.00 N ATOM 141 CZ ARG A 11 6.930 -7.360 -0.340 1.00 0.00 C ATOM 142 NH1 ARG A 11 6.769 -8.069 0.776 1.00 0.00 N ATOM 143 NH2 ARG A 11 8.063 -6.694 -0.539 1.00 0.00 N ATOM 0 H ARG A 11 1.058 -4.552 0.438 1.00 0.00 H new ATOM 0 HA ARG A 11 3.351 -5.662 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.968 -5.738 -1.097 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.567 -5.422 -0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.305 -7.544 0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.850 -7.878 0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.807 -9.042 -0.932 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.114 -7.906 -2.072 1.00 0.00 H new ATOM 0 HE ARG A 11 6.140 -6.793 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.903 -8.585 0.932 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.512 -8.096 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.193 -6.153 -1.394 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.802 -6.724 0.163 1.00 0.00 H new ATOM 157 N CYS A 12 2.657 -2.920 1.749 1.00 0.00 N ATOM 158 CA CYS A 12 2.924 -1.493 1.856 1.00 0.00 C ATOM 159 C CYS A 12 3.919 -1.215 2.977 1.00 0.00 C ATOM 160 O CYS A 12 4.220 -2.098 3.784 1.00 0.00 O ATOM 161 CB CYS A 12 1.620 -0.732 2.108 1.00 0.00 C ATOM 162 SG CYS A 12 1.792 1.084 2.101 1.00 0.00 S ATOM 0 H CYS A 12 1.869 -3.243 2.310 1.00 0.00 H new ATOM 0 HA CYS A 12 3.359 -1.151 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.894 -1.019 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.213 -1.042 3.070 1.00 0.00 H new TER 167 CYS A 12