USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 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 8 SEC H : 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.628 2.357 -0.847 1.00 0.00 N ATOM 2 CA GLY A 1 -9.283 2.219 -0.331 1.00 0.00 C ATOM 3 C GLY A 1 -8.428 1.325 -1.203 1.00 0.00 C ATOM 4 O GLY A 1 -8.866 0.258 -1.626 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.179 2.977 -0.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.593 2.772 -1.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.080 1.421 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.820 3.203 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.323 1.810 0.678 1.00 0.00 H new ATOM 8 N SEC A 2 -7.197 1.741 -1.447 1.00 0.00 N ATOM 9 CA SEC A 2 -6.267 0.963 -2.243 1.00 0.00 C ATOM 10 CB SEC A 2 -5.416 1.877 -3.134 1.00 0.00 C ATOM 11 SE SEC A 2 -4.329 0.877 -4.445 1.00 0.00 SE ATOM 12 C SEC A 2 -5.404 0.178 -1.285 1.00 0.00 C ATOM 13 O SEC A 2 -4.206 0.341 -1.228 1.00 0.00 O ATOM 0 HA SEC A 2 -6.803 0.287 -2.909 1.00 0.00 H new ATOM 18 N SEC A 3 -6.045 -0.601 -0.457 1.00 0.00 N ATOM 19 CA SEC A 3 -5.344 -1.347 0.572 1.00 0.00 C ATOM 20 CB SEC A 3 -6.212 -1.347 1.815 1.00 0.00 C ATOM 21 SE SEC A 3 -5.173 -1.274 3.484 1.00 0.00 SE ATOM 22 C SEC A 3 -5.052 -2.785 0.134 1.00 0.00 C ATOM 23 O SEC A 3 -4.675 -3.630 0.941 1.00 0.00 O ATOM 0 HA SEC A 3 -4.382 -0.874 0.767 1.00 0.00 H new ATOM 28 N SER A 4 -5.275 -3.062 -1.134 1.00 0.00 N ATOM 29 CA SER A 4 -5.089 -4.411 -1.674 1.00 0.00 C ATOM 30 C SER A 4 -3.763 -4.614 -2.429 1.00 0.00 C ATOM 31 O SER A 4 -3.676 -5.488 -3.290 1.00 0.00 O ATOM 32 CB SER A 4 -6.261 -4.738 -2.598 1.00 0.00 C ATOM 33 OG SER A 4 -7.496 -4.437 -1.969 1.00 0.00 O ATOM 0 H SER A 4 -5.587 -2.374 -1.820 1.00 0.00 H new ATOM 0 HA SER A 4 -5.051 -5.087 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.171 -4.169 -3.523 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.233 -5.793 -2.869 1.00 0.00 H new ATOM 0 HG SER A 4 -8.234 -4.652 -2.577 1.00 0.00 H new ATOM 39 N ASP A 5 -2.733 -3.845 -2.101 1.00 0.00 N ATOM 40 CA ASP A 5 -1.426 -3.999 -2.756 1.00 0.00 C ATOM 41 C ASP A 5 -0.316 -3.552 -1.813 1.00 0.00 C ATOM 42 O ASP A 5 -0.493 -2.591 -1.076 1.00 0.00 O ATOM 43 CB ASP A 5 -1.352 -3.191 -4.062 1.00 0.00 C ATOM 44 CG ASP A 5 -0.001 -3.322 -4.755 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.223 -4.332 -5.450 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.866 -2.438 -4.573 1.00 0.00 O ATOM 0 H ASP A 5 -2.769 -3.112 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.298 -5.053 -3.002 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.138 -3.528 -4.738 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.546 -2.140 -3.847 1.00 0.00 H new ATOM 51 N PRO A 6 0.840 -4.241 -1.807 1.00 0.00 N ATOM 52 CA PRO A 6 1.972 -3.893 -0.936 1.00 0.00 C ATOM 53 C PRO A 6 2.415 -2.432 -1.081 1.00 0.00 C ATOM 54 O PRO A 6 2.841 -1.809 -0.113 1.00 0.00 O ATOM 55 CB PRO A 6 3.095 -4.840 -1.388 1.00 0.00 C ATOM 56 CG PRO A 6 2.637 -5.413 -2.689 1.00 0.00 C ATOM 57 CD PRO A 6 1.139 -5.422 -2.631 1.00 0.00 C ATOM 0 HA PRO A 6 1.705 -4.000 0.115 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.037 -4.304 -1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.265 -5.626 -0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.992 -4.812 -3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.028 -6.420 -2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.695 -5.346 -3.624 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.757 -6.338 -2.180 1.00 0.00 H new ATOM 65 N ARG A 7 2.294 -1.887 -2.289 1.00 0.00 N ATOM 66 CA ARG A 7 2.670 -0.496 -2.557 1.00 0.00 C ATOM 67 C ARG A 7 1.500 0.431 -2.359 1.00 0.00 C ATOM 68 O ARG A 7 1.508 1.587 -2.774 1.00 0.00 O ATOM 69 CB ARG A 7 3.156 -0.338 -3.976 1.00 0.00 C ATOM 70 CG ARG A 7 4.497 -0.974 -4.220 1.00 0.00 C ATOM 71 CD ARG A 7 4.566 -1.583 -5.612 1.00 0.00 C ATOM 72 NE ARG A 7 3.415 -2.453 -5.887 1.00 0.00 N ATOM 73 CZ ARG A 7 3.309 -3.245 -6.954 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.288 -3.291 -7.852 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.224 -3.992 -7.121 1.00 0.00 N ATOM 0 H ARG A 7 1.937 -2.388 -3.103 1.00 0.00 H new ATOM 0 HA ARG A 7 3.465 -0.240 -1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.425 -0.777 -4.654 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.216 0.724 -4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.283 -0.228 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.679 -1.746 -3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.605 -0.787 -6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.487 -2.157 -5.712 1.00 0.00 H new ATOM 0 HE ARG A 7 2.646 -2.451 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.123 -2.719 -7.726 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.204 -3.898 -8.667 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.472 -3.960 -6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.143 -4.598 -7.937 1.00 0.00 H new ATOM 89 N SEC A 8 0.501 -0.099 -1.741 1.00 0.00 N ATOM 90 CA SEC A 8 -0.705 0.628 -1.481 1.00 0.00 C ATOM 91 CB SEC A 8 -1.787 0.177 -2.451 1.00 0.00 C ATOM 92 SE SEC A 8 -2.196 1.529 -3.831 1.00 0.00 SE ATOM 93 C SEC A 8 -1.111 0.426 -0.033 1.00 0.00 C ATOM 94 O SEC A 8 -1.953 1.148 0.498 1.00 0.00 O ATOM 0 HA SEC A 8 -0.549 1.696 -1.635 1.00 0.00 H new ATOM 99 N ALA A 9 -0.459 -0.536 0.617 1.00 0.00 N ATOM 100 CA ALA A 9 -0.701 -0.805 2.021 1.00 0.00 C ATOM 101 C ALA A 9 -0.231 0.400 2.804 1.00 0.00 C ATOM 102 O ALA A 9 -0.867 0.840 3.757 1.00 0.00 O ATOM 103 CB ALA A 9 0.010 -2.072 2.464 1.00 0.00 C ATOM 0 H ALA A 9 0.241 -1.140 0.187 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.763 -0.972 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.188 -2.250 3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.354 -2.917 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.083 -1.960 2.310 1.00 0.00 H new ATOM 109 N TRP A 10 0.858 0.983 2.329 1.00 0.00 N ATOM 110 CA TRP A 10 1.373 2.194 2.926 1.00 0.00 C ATOM 111 C TRP A 10 0.850 3.398 2.155 1.00 0.00 C ATOM 112 O TRP A 10 1.504 4.433 2.044 1.00 0.00 O ATOM 113 CB TRP A 10 2.905 2.206 3.039 1.00 0.00 C ATOM 114 CG TRP A 10 3.699 1.524 1.952 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.458 0.400 2.115 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.896 1.941 0.585 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.108 0.089 0.949 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.783 1.015 -0.002 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.417 2.993 -0.205 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.202 1.117 -1.327 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.833 3.089 -1.519 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.720 2.159 -2.066 1.00 0.00 C ATOM 0 H TRP A 10 1.397 0.636 1.536 1.00 0.00 H new ATOM 0 HA TRP A 10 1.012 2.242 3.953 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.229 3.246 3.087 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.174 1.744 3.989 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.535 -0.164 3.033 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.733 -0.705 0.813 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.732 3.719 0.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.884 0.397 -1.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.466 3.897 -2.134 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.031 2.266 -3.095 1.00 0.00 H new ATOM 133 N ARG A 11 -0.361 3.237 1.639 1.00 0.00 N ATOM 134 CA ARG A 11 -1.036 4.277 0.887 1.00 0.00 C ATOM 135 C ARG A 11 -2.475 4.423 1.399 1.00 0.00 C ATOM 136 O ARG A 11 -3.053 5.509 1.362 1.00 0.00 O ATOM 137 CB ARG A 11 -1.034 3.958 -0.612 1.00 0.00 C ATOM 138 CG ARG A 11 -1.672 5.042 -1.465 1.00 0.00 C ATOM 139 CD ARG A 11 -0.939 6.368 -1.319 1.00 0.00 C ATOM 140 NE ARG A 11 -1.632 7.465 -2.002 1.00 0.00 N ATOM 141 CZ ARG A 11 -2.772 8.020 -1.574 1.00 0.00 C ATOM 142 NH1 ARG A 11 -3.340 7.616 -0.440 1.00 0.00 N ATOM 143 NH2 ARG A 11 -3.339 8.993 -2.282 1.00 0.00 N ATOM 0 H ARG A 11 -0.902 2.377 1.733 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.503 5.217 1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.006 3.806 -0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.563 3.019 -0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.666 4.735 -2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.715 5.168 -1.176 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.836 6.609 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.069 6.270 -1.723 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.218 7.829 -2.860 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.906 6.876 0.112 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.209 8.046 -0.123 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.905 9.313 -3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.208 9.419 -1.959 1.00 0.00 H new ATOM 157 N SEC A 12 -3.039 3.311 1.875 1.00 0.00 N ATOM 158 CA SEC A 12 -4.399 3.276 2.403 1.00 0.00 C ATOM 159 CB SEC A 12 -4.969 1.858 2.267 1.00 0.00 C ATOM 160 SE SEC A 12 -3.744 0.483 2.994 1.00 0.00 SE ATOM 161 C SEC A 12 -4.416 3.679 3.875 1.00 0.00 C ATOM 162 O SEC A 12 -5.011 4.694 4.240 1.00 0.00 O ATOM 0 HA SEC A 12 -5.007 3.980 1.834 1.00 0.00 H new TER 167 SEC A 12