USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, 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 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC 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 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 177:sc= 0 (180deg=-0.0148) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.111 3.428 -0.427 1.00 0.00 N ATOM 2 CA GLY A 1 -9.372 2.010 -0.271 1.00 0.00 C ATOM 3 C GLY A 1 -8.493 1.169 -1.170 1.00 0.00 C ATOM 4 O GLY A 1 -8.892 0.103 -1.630 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.769 3.970 0.169 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.133 3.635 -0.139 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.243 3.698 -1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.208 1.723 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.419 1.807 -0.496 1.00 0.00 H new ATOM 8 N SEC A 2 -7.274 1.635 -1.390 1.00 0.00 N ATOM 9 CA SEC A 2 -6.313 0.919 -2.205 1.00 0.00 C ATOM 10 CB SEC A 2 -5.493 1.901 -3.051 1.00 0.00 C ATOM 11 SE SEC A 2 -4.343 1.001 -4.381 1.00 0.00 SE ATOM 12 C SEC A 2 -5.425 0.134 -1.271 1.00 0.00 C ATOM 13 O SEC A 2 -4.228 0.314 -1.230 1.00 0.00 O ATOM 0 HA SEC A 2 -6.818 0.245 -2.897 1.00 0.00 H new ATOM 18 N SEC A 3 -6.044 -0.666 -0.444 1.00 0.00 N ATOM 19 CA SEC A 3 -5.321 -1.415 0.566 1.00 0.00 C ATOM 20 CB SEC A 3 -6.181 -1.441 1.816 1.00 0.00 C ATOM 21 SE SEC A 3 -5.137 -1.368 3.480 1.00 0.00 SE ATOM 22 C SEC A 3 -5.010 -2.842 0.110 1.00 0.00 C ATOM 23 O SEC A 3 -4.592 -3.682 0.901 1.00 0.00 O ATOM 0 HA SEC A 3 -4.362 -0.933 0.756 1.00 0.00 H new ATOM 28 N SER A 4 -5.259 -3.113 -1.153 1.00 0.00 N ATOM 29 CA SER A 4 -5.056 -4.452 -1.710 1.00 0.00 C ATOM 30 C SER A 4 -3.733 -4.622 -2.478 1.00 0.00 C ATOM 31 O SER A 4 -3.641 -5.472 -3.362 1.00 0.00 O ATOM 32 CB SER A 4 -6.229 -4.789 -2.629 1.00 0.00 C ATOM 33 OG SER A 4 -7.465 -4.508 -1.990 1.00 0.00 O ATOM 0 H SER A 4 -5.604 -2.427 -1.824 1.00 0.00 H new ATOM 0 HA SER A 4 -5.001 -5.137 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.152 -4.213 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.189 -5.842 -2.907 1.00 0.00 H new ATOM 0 HG SER A 4 -8.204 -4.729 -2.595 1.00 0.00 H new ATOM 39 N ASP A 5 -2.711 -3.850 -2.133 1.00 0.00 N ATOM 40 CA ASP A 5 -1.407 -3.969 -2.799 1.00 0.00 C ATOM 41 C ASP A 5 -0.294 -3.533 -1.853 1.00 0.00 C ATOM 42 O ASP A 5 -0.472 -2.585 -1.098 1.00 0.00 O ATOM 43 CB ASP A 5 -1.352 -3.128 -4.084 1.00 0.00 C ATOM 44 CG ASP A 5 -0.003 -3.222 -4.787 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.238 -4.221 -5.494 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.844 -2.321 -4.603 1.00 0.00 O ATOM 0 H ASP A 5 -2.752 -3.139 -1.403 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.268 -5.015 -3.071 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.136 -3.459 -4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.560 -2.086 -3.841 1.00 0.00 H new ATOM 51 N PRO A 6 0.865 -4.217 -1.868 1.00 0.00 N ATOM 52 CA PRO A 6 2.000 -3.878 -0.998 1.00 0.00 C ATOM 53 C PRO A 6 2.432 -2.411 -1.117 1.00 0.00 C ATOM 54 O PRO A 6 2.866 -1.805 -0.141 1.00 0.00 O ATOM 55 CB PRO A 6 3.118 -4.801 -1.489 1.00 0.00 C ATOM 56 CG PRO A 6 2.411 -5.951 -2.116 1.00 0.00 C ATOM 57 CD PRO A 6 1.158 -5.385 -2.721 1.00 0.00 C ATOM 0 HA PRO A 6 1.745 -4.008 0.054 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.763 -4.294 -2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.752 -5.128 -0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.033 -6.424 -2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.176 -6.716 -1.376 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.309 -5.096 -3.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.342 -6.108 -2.707 1.00 0.00 H new ATOM 65 N ARG A 7 2.291 -1.845 -2.312 1.00 0.00 N ATOM 66 CA ARG A 7 2.653 -0.446 -2.559 1.00 0.00 C ATOM 67 C ARG A 7 1.468 0.458 -2.356 1.00 0.00 C ATOM 68 O ARG A 7 1.435 1.602 -2.807 1.00 0.00 O ATOM 69 CB ARG A 7 3.143 -0.261 -3.971 1.00 0.00 C ATOM 70 CG ARG A 7 4.487 -0.887 -4.223 1.00 0.00 C ATOM 71 CD ARG A 7 4.562 -1.470 -5.625 1.00 0.00 C ATOM 72 NE ARG A 7 3.408 -2.329 -5.922 1.00 0.00 N ATOM 73 CZ ARG A 7 3.294 -3.087 -7.013 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.266 -3.103 -7.921 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.209 -3.830 -7.194 1.00 0.00 N ATOM 0 H ARG A 7 1.927 -2.333 -3.130 1.00 0.00 H new ATOM 0 HA ARG A 7 3.443 -0.189 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.415 -0.691 -4.660 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.200 0.805 -4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.270 -0.140 -4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.670 -1.671 -3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.609 -0.660 -6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.481 -2.047 -5.730 1.00 0.00 H new ATOM 0 HE ARG A 7 2.642 -2.347 -5.248 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.102 -2.534 -7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.176 -3.684 -8.755 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.463 -3.821 -6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.121 -4.410 -8.028 1.00 0.00 H new ATOM 89 N SEC A 8 0.501 -0.076 -1.694 1.00 0.00 N ATOM 90 CA SEC A 8 -0.712 0.631 -1.423 1.00 0.00 C ATOM 91 CB SEC A 8 -1.779 0.220 -2.429 1.00 0.00 C ATOM 92 SE SEC A 8 -2.246 1.677 -3.679 1.00 0.00 SE ATOM 93 C SEC A 8 -1.142 0.381 0.011 1.00 0.00 C ATOM 94 O SEC A 8 -2.024 1.054 0.531 1.00 0.00 O ATOM 0 HA SEC A 8 -0.555 1.704 -1.532 1.00 0.00 H new ATOM 0 H SEC A 8 0.937 -0.640 -0.964 1.00 0.00 H new ATOM 99 N ALA A 9 -0.464 -0.561 0.664 1.00 0.00 N ATOM 100 CA ALA A 9 -0.730 -0.856 2.059 1.00 0.00 C ATOM 101 C ALA A 9 -0.320 0.361 2.858 1.00 0.00 C ATOM 102 O ALA A 9 -0.999 0.791 3.782 1.00 0.00 O ATOM 103 CB ALA A 9 0.015 -2.101 2.508 1.00 0.00 C ATOM 0 H ALA A 9 0.272 -1.129 0.244 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.788 -1.067 2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.204 -2.297 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.303 -2.952 1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.087 -1.948 2.383 1.00 0.00 H new ATOM 109 N TRP A 10 0.773 0.966 2.421 1.00 0.00 N ATOM 110 CA TRP A 10 1.240 2.194 3.020 1.00 0.00 C ATOM 111 C TRP A 10 0.738 3.370 2.192 1.00 0.00 C ATOM 112 O TRP A 10 1.427 4.371 2.004 1.00 0.00 O ATOM 113 CB TRP A 10 2.765 2.228 3.191 1.00 0.00 C ATOM 114 CG TRP A 10 3.601 1.535 2.143 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.381 0.435 2.355 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.816 1.914 0.766 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.061 0.103 1.211 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.735 0.992 0.225 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.329 2.932 -0.067 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.178 1.061 -1.092 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.771 2.996 -1.374 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.689 2.069 -1.874 1.00 0.00 C ATOM 0 H TRP A 10 1.350 0.622 1.653 1.00 0.00 H new ATOM 0 HA TRP A 10 0.834 2.261 4.029 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.075 3.272 3.232 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.005 1.786 4.158 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.453 -0.099 3.291 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.706 -0.681 1.112 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.619 3.655 0.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.884 0.343 -1.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.400 3.777 -2.021 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.019 2.151 -2.899 1.00 0.00 H new ATOM 133 N ARG A 11 -0.482 3.216 1.694 1.00 0.00 N ATOM 134 CA ARG A 11 -1.122 4.227 0.871 1.00 0.00 C ATOM 135 C ARG A 11 -2.615 4.329 1.226 1.00 0.00 C ATOM 136 O ARG A 11 -3.250 5.359 1.008 1.00 0.00 O ATOM 137 CB ARG A 11 -0.924 3.892 -0.612 1.00 0.00 C ATOM 138 CG ARG A 11 -1.403 4.970 -1.570 1.00 0.00 C ATOM 139 CD ARG A 11 -0.757 4.813 -2.939 1.00 0.00 C ATOM 140 NE ARG A 11 -1.242 5.808 -3.900 1.00 0.00 N ATOM 141 CZ ARG A 11 -2.366 5.678 -4.610 1.00 0.00 C ATOM 142 NH1 ARG A 11 -3.058 4.545 -4.566 1.00 0.00 N ATOM 143 NH2 ARG A 11 -2.773 6.671 -5.397 1.00 0.00 N ATOM 0 H ARG A 11 -1.054 2.386 1.851 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.664 5.197 1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.135 3.708 -0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.451 2.964 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.487 4.918 -1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.167 5.953 -1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.325 4.903 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.960 3.813 -3.321 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.686 6.653 -4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.732 3.770 -3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.916 4.450 -5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.227 7.530 -5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.631 6.573 -5.940 1.00 0.00 H new ATOM 157 N SEC A 12 -3.163 3.244 1.782 1.00 0.00 N ATOM 158 CA SEC A 12 -4.565 3.187 2.187 1.00 0.00 C ATOM 159 CB SEC A 12 -5.061 1.733 2.148 1.00 0.00 C ATOM 160 SE SEC A 12 -3.816 0.488 3.055 1.00 0.00 SE ATOM 161 C SEC A 12 -4.736 3.737 3.601 1.00 0.00 C ATOM 162 O SEC A 12 -3.773 4.191 4.221 1.00 0.00 O ATOM 0 HA SEC A 12 -5.148 3.794 1.495 1.00 0.00 H new TER 167 SEC A 12