USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, 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 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 -9.980 1.670 0.360 1.00 0.00 N ATOM 2 CA GLY A 1 -9.230 2.361 -0.668 1.00 0.00 C ATOM 3 C GLY A 1 -8.365 1.413 -1.473 1.00 0.00 C ATOM 4 O GLY A 1 -8.814 0.342 -1.873 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.558 2.355 0.887 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.599 0.960 -0.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.322 1.198 1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.920 2.877 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.601 3.123 -0.208 1.00 0.00 H new ATOM 8 N SEC A 2 -7.110 1.784 -1.670 1.00 0.00 N ATOM 9 CA SEC A 2 -6.171 0.950 -2.390 1.00 0.00 C ATOM 10 CB SEC A 2 -5.246 1.802 -3.272 1.00 0.00 C ATOM 11 SE SEC A 2 -4.210 0.727 -4.567 1.00 0.00 SE ATOM 12 C SEC A 2 -5.379 0.182 -1.359 1.00 0.00 C ATOM 13 O SEC A 2 -4.187 0.334 -1.233 1.00 0.00 O ATOM 0 HA SEC A 2 -6.697 0.266 -3.056 1.00 0.00 H new ATOM 18 N SEC A 3 -6.077 -0.561 -0.547 1.00 0.00 N ATOM 19 CA SEC A 3 -5.444 -1.281 0.542 1.00 0.00 C ATOM 20 CB SEC A 3 -6.373 -1.229 1.739 1.00 0.00 C ATOM 21 SE SEC A 3 -5.415 -1.114 3.451 1.00 0.00 SE ATOM 22 C SEC A 3 -5.146 -2.735 0.172 1.00 0.00 C ATOM 23 O SEC A 3 -4.834 -3.556 1.030 1.00 0.00 O ATOM 0 HA SEC A 3 -4.487 -0.811 0.769 1.00 0.00 H new ATOM 28 N SER A 4 -5.284 -3.054 -1.097 1.00 0.00 N ATOM 29 CA SER A 4 -5.077 -4.424 -1.571 1.00 0.00 C ATOM 30 C SER A 4 -3.774 -4.621 -2.366 1.00 0.00 C ATOM 31 O SER A 4 -3.709 -5.489 -3.234 1.00 0.00 O ATOM 32 CB SER A 4 -6.272 -4.839 -2.427 1.00 0.00 C ATOM 33 OG SER A 4 -7.490 -4.566 -1.752 1.00 0.00 O ATOM 0 H SER A 4 -5.539 -2.389 -1.827 1.00 0.00 H new ATOM 0 HA SER A 4 -4.986 -5.054 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.249 -4.304 -3.377 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.209 -5.902 -2.658 1.00 0.00 H new ATOM 0 HG SER A 4 -8.244 -4.837 -2.316 1.00 0.00 H new ATOM 39 N ASP A 5 -2.737 -3.852 -2.058 1.00 0.00 N ATOM 40 CA ASP A 5 -1.445 -3.998 -2.746 1.00 0.00 C ATOM 41 C ASP A 5 -0.312 -3.555 -1.826 1.00 0.00 C ATOM 42 O ASP A 5 -0.472 -2.599 -1.074 1.00 0.00 O ATOM 43 CB ASP A 5 -1.408 -3.186 -4.054 1.00 0.00 C ATOM 44 CG ASP A 5 -0.057 -3.266 -4.755 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.204 -4.272 -5.442 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.770 -2.343 -4.590 1.00 0.00 O ATOM 0 H ASP A 5 -2.757 -3.124 -1.343 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.317 -5.050 -3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.184 -3.551 -4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.639 -2.143 -3.837 1.00 0.00 H new ATOM 51 N PRO A 6 0.843 -4.246 -1.852 1.00 0.00 N ATOM 52 CA PRO A 6 1.997 -3.909 -1.004 1.00 0.00 C ATOM 53 C PRO A 6 2.440 -2.447 -1.142 1.00 0.00 C ATOM 54 O PRO A 6 2.904 -1.843 -0.178 1.00 0.00 O ATOM 55 CB PRO A 6 3.108 -4.851 -1.496 1.00 0.00 C ATOM 56 CG PRO A 6 2.616 -5.410 -2.790 1.00 0.00 C ATOM 57 CD PRO A 6 1.120 -5.421 -2.692 1.00 0.00 C ATOM 0 HA PRO A 6 1.754 -4.028 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.046 -4.313 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.298 -5.644 -0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.948 -4.800 -3.630 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.004 -6.415 -2.954 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.649 -5.339 -3.672 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.751 -6.340 -2.237 1.00 0.00 H new ATOM 65 N ARG A 7 2.276 -1.880 -2.333 1.00 0.00 N ATOM 66 CA ARG A 7 2.645 -0.485 -2.589 1.00 0.00 C ATOM 67 C ARG A 7 1.456 0.419 -2.416 1.00 0.00 C ATOM 68 O ARG A 7 1.399 1.536 -2.931 1.00 0.00 O ATOM 69 CB ARG A 7 3.158 -0.319 -3.996 1.00 0.00 C ATOM 70 CG ARG A 7 4.489 -0.983 -4.227 1.00 0.00 C ATOM 71 CD ARG A 7 4.557 -1.595 -5.617 1.00 0.00 C ATOM 72 NE ARG A 7 3.390 -2.441 -5.900 1.00 0.00 N ATOM 73 CZ ARG A 7 3.267 -3.216 -6.978 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.240 -3.261 -7.883 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.171 -3.948 -7.149 1.00 0.00 N ATOM 0 H ARG A 7 1.888 -2.365 -3.142 1.00 0.00 H new ATOM 0 HA ARG A 7 3.424 -0.218 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.428 -0.732 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.246 0.744 -4.220 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.290 -0.253 -4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.649 -1.757 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.619 -0.801 -6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.467 -2.189 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 7 2.623 -2.435 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.083 -2.702 -7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.143 -3.855 -8.707 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.424 -3.917 -6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.077 -4.541 -7.974 1.00 0.00 H new ATOM 89 N SEC A 8 0.510 -0.094 -1.711 1.00 0.00 N ATOM 90 CA SEC A 8 -0.718 0.600 -1.458 1.00 0.00 C ATOM 91 CB SEC A 8 -1.781 0.096 -2.417 1.00 0.00 C ATOM 92 SE SEC A 8 -2.040 1.275 -3.979 1.00 0.00 SE ATOM 93 C SEC A 8 -1.131 0.418 -0.008 1.00 0.00 C ATOM 94 O SEC A 8 -1.962 1.163 0.506 1.00 0.00 O ATOM 0 HA SEC A 8 -0.586 1.669 -1.625 1.00 0.00 H new ATOM 0 H SEC A 8 0.968 -0.610 -0.960 1.00 0.00 H new ATOM 99 N ALA A 9 -0.515 -0.553 0.661 1.00 0.00 N ATOM 100 CA ALA A 9 -0.789 -0.796 2.065 1.00 0.00 C ATOM 101 C ALA A 9 -0.334 0.420 2.845 1.00 0.00 C ATOM 102 O ALA A 9 -1.008 0.891 3.757 1.00 0.00 O ATOM 103 CB ALA A 9 -0.097 -2.061 2.544 1.00 0.00 C ATOM 0 H ALA A 9 0.176 -1.181 0.250 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.857 -0.952 2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.319 -2.220 3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.455 -2.913 1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.980 -1.959 2.411 1.00 0.00 H new ATOM 109 N TRP A 10 0.786 0.977 2.414 1.00 0.00 N ATOM 110 CA TRP A 10 1.296 2.196 3.005 1.00 0.00 C ATOM 111 C TRP A 10 0.835 3.383 2.170 1.00 0.00 C ATOM 112 O TRP A 10 1.564 4.351 1.957 1.00 0.00 O ATOM 113 CB TRP A 10 2.820 2.182 3.184 1.00 0.00 C ATOM 114 CG TRP A 10 3.643 1.466 2.139 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.405 0.354 2.359 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.861 1.829 0.759 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.076 0.001 1.219 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.763 0.885 0.225 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.391 2.846 -0.083 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.204 0.935 -1.094 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.830 2.890 -1.391 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.730 1.943 -1.884 1.00 0.00 C ATOM 0 H TRP A 10 1.357 0.602 1.657 1.00 0.00 H new ATOM 0 HA TRP A 10 0.890 2.282 4.013 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.162 3.216 3.230 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.040 1.731 4.151 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.469 -0.173 3.300 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.708 -0.794 1.126 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.695 3.585 0.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.897 0.202 -1.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.471 3.671 -2.045 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.058 2.009 -2.911 1.00 0.00 H new ATOM 133 N ARG A 11 -0.398 3.274 1.703 1.00 0.00 N ATOM 134 CA ARG A 11 -1.023 4.296 0.882 1.00 0.00 C ATOM 135 C ARG A 11 -2.484 4.467 1.315 1.00 0.00 C ATOM 136 O ARG A 11 -3.054 5.554 1.221 1.00 0.00 O ATOM 137 CB ARG A 11 -0.937 3.899 -0.593 1.00 0.00 C ATOM 138 CG ARG A 11 -1.405 4.968 -1.564 1.00 0.00 C ATOM 139 CD ARG A 11 -1.320 4.467 -2.995 1.00 0.00 C ATOM 140 NE ARG A 11 -1.721 5.481 -3.970 1.00 0.00 N ATOM 141 CZ ARG A 11 -1.811 5.250 -5.280 1.00 0.00 C ATOM 142 NH1 ARG A 11 -1.574 4.033 -5.761 1.00 0.00 N ATOM 143 NH2 ARG A 11 -2.149 6.235 -6.109 1.00 0.00 N ATOM 0 H ARG A 11 -0.997 2.468 1.885 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.503 5.245 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.096 3.642 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.533 2.999 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.432 5.252 -1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.794 5.863 -1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.299 4.150 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.956 3.589 -3.107 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.944 6.416 -3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.323 3.274 -5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.643 3.858 -6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.339 7.168 -5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.218 6.057 -7.111 1.00 0.00 H new ATOM 157 N SEC A 12 -3.078 3.372 1.795 1.00 0.00 N ATOM 158 CA SEC A 12 -4.459 3.362 2.263 1.00 0.00 C ATOM 159 CB SEC A 12 -5.045 1.951 2.117 1.00 0.00 C ATOM 160 SE SEC A 12 -3.900 0.566 2.949 1.00 0.00 SE ATOM 161 C SEC A 12 -4.534 3.787 3.728 1.00 0.00 C ATOM 162 O SEC A 12 -3.542 4.233 4.306 1.00 0.00 O ATOM 0 HA SEC A 12 -5.032 4.066 1.660 1.00 0.00 H new TER 167 SEC A 12