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+ -178:sc= 0 (180deg=-0.0065) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.340 6.252 0.014 1.00 0.00 N ATOM 2 CA GLY A 1 -1.195 5.836 -1.082 1.00 0.00 C ATOM 3 C GLY A 1 -1.219 4.331 -1.240 1.00 0.00 C ATOM 4 O GLY A 1 -2.266 3.739 -1.492 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.378 7.287 0.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.667 5.810 0.897 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.639 5.958 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.208 6.199 -0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.846 6.293 -2.008 1.00 0.00 H new ATOM 8 N SEC A 2 -0.058 3.713 -1.081 1.00 0.00 N ATOM 9 CA SEC A 2 0.063 2.265 -1.201 1.00 0.00 C ATOM 10 CB SEC A 2 1.538 1.851 -1.136 1.00 0.00 C ATOM 11 SE SEC A 2 1.813 -0.099 -1.290 1.00 0.00 SE ATOM 12 C SEC A 2 -0.741 1.570 -0.108 1.00 0.00 C ATOM 13 O SEC A 2 -1.400 0.565 -0.349 1.00 0.00 O ATOM 0 HA SEC A 2 -0.340 1.959 -2.166 1.00 0.00 H new ATOM 18 N CYS A 3 -0.692 2.123 1.093 1.00 0.00 N ATOM 19 CA CYS A 3 -1.421 1.566 2.227 1.00 0.00 C ATOM 20 C CYS A 3 -2.923 1.833 2.105 1.00 0.00 C ATOM 21 O CYS A 3 -3.720 1.307 2.878 1.00 0.00 O ATOM 22 CB CYS A 3 -0.904 2.150 3.546 1.00 0.00 C ATOM 23 SG CYS A 3 0.739 1.554 4.096 1.00 0.00 S ATOM 0 H CYS A 3 -0.153 2.961 1.311 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.255 0.489 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.861 3.235 3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.630 1.928 4.328 1.00 0.00 H new ATOM 28 N SER A 4 -3.303 2.658 1.136 1.00 0.00 N ATOM 29 CA SER A 4 -4.703 2.996 0.920 1.00 0.00 C ATOM 30 C SER A 4 -5.362 1.991 -0.017 1.00 0.00 C ATOM 31 O SER A 4 -6.568 1.756 0.054 1.00 0.00 O ATOM 32 CB SER A 4 -4.812 4.404 0.354 1.00 0.00 C ATOM 33 OG SER A 4 -4.048 5.318 1.125 1.00 0.00 O ATOM 0 H SER A 4 -2.658 3.106 0.486 1.00 0.00 H new ATOM 0 HA SER A 4 -5.224 2.957 1.876 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.464 4.413 -0.679 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.856 4.716 0.342 1.00 0.00 H new ATOM 0 HG SER A 4 -4.130 6.217 0.743 1.00 0.00 H new ATOM 39 N ASP A 5 -4.559 1.394 -0.888 1.00 0.00 N ATOM 40 CA ASP A 5 -5.053 0.408 -1.834 1.00 0.00 C ATOM 41 C ASP A 5 -5.031 -0.976 -1.199 1.00 0.00 C ATOM 42 O ASP A 5 -4.014 -1.394 -0.656 1.00 0.00 O ATOM 43 CB ASP A 5 -4.191 0.422 -3.090 1.00 0.00 C ATOM 44 CG ASP A 5 -4.560 -0.678 -4.062 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.714 -0.706 -4.534 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.692 -1.527 -4.354 1.00 0.00 O ATOM 0 H ASP A 5 -3.558 1.578 -0.957 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.079 0.654 -2.106 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.292 1.388 -3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.143 0.316 -2.808 1.00 0.00 H new ATOM 51 N PRO A 6 -6.163 -1.693 -1.236 1.00 0.00 N ATOM 52 CA PRO A 6 -6.293 -3.030 -0.636 1.00 0.00 C ATOM 53 C PRO A 6 -5.214 -4.022 -1.077 1.00 0.00 C ATOM 54 O PRO A 6 -4.691 -4.778 -0.259 1.00 0.00 O ATOM 55 CB PRO A 6 -7.667 -3.497 -1.116 1.00 0.00 C ATOM 56 CG PRO A 6 -8.431 -2.243 -1.352 1.00 0.00 C ATOM 57 CD PRO A 6 -7.428 -1.238 -1.844 1.00 0.00 C ATOM 0 HA PRO A 6 -6.180 -2.982 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.588 -4.090 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.155 -4.124 -0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.221 -2.399 -2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.911 -1.900 -0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.370 -1.228 -2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.685 -0.227 -1.529 1.00 0.00 H new ATOM 65 N ARG A 7 -4.891 -4.033 -2.363 1.00 0.00 N ATOM 66 CA ARG A 7 -3.888 -4.956 -2.878 1.00 0.00 C ATOM 67 C ARG A 7 -2.467 -4.438 -2.687 1.00 0.00 C ATOM 68 O ARG A 7 -1.512 -5.209 -2.699 1.00 0.00 O ATOM 69 CB ARG A 7 -4.150 -5.299 -4.344 1.00 0.00 C ATOM 70 CG ARG A 7 -4.794 -4.184 -5.151 1.00 0.00 C ATOM 71 CD ARG A 7 -4.807 -4.513 -6.636 1.00 0.00 C ATOM 72 NE ARG A 7 -5.689 -3.626 -7.408 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.499 -2.310 -7.567 1.00 0.00 C ATOM 74 NH1 ARG A 7 -4.463 -1.701 -7.006 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.361 -1.600 -8.288 1.00 0.00 N ATOM 0 H ARG A 7 -5.305 -3.419 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.976 -5.870 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.205 -5.570 -4.814 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.792 -6.179 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.814 -4.023 -4.803 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.251 -3.253 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.793 -4.441 -7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.128 -5.546 -6.772 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.505 -4.043 -7.855 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.799 -2.236 -6.446 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.330 -0.698 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.165 -2.058 -8.718 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.219 -0.597 -8.411 1.00 0.00 H new ATOM 89 N SEC A 8 -2.320 -3.142 -2.508 1.00 0.00 N ATOM 90 CA SEC A 8 -0.999 -2.564 -2.313 1.00 0.00 C ATOM 91 CB SEC A 8 -0.951 -1.131 -2.857 1.00 0.00 C ATOM 92 SE SEC A 8 0.872 -0.541 -3.356 1.00 0.00 SE ATOM 93 C SEC A 8 -0.650 -2.587 -0.826 1.00 0.00 C ATOM 94 O SEC A 8 0.513 -2.723 -0.453 1.00 0.00 O ATOM 0 HA SEC A 8 -0.266 -3.155 -2.862 1.00 0.00 H new ATOM 99 N ALA A 9 -1.675 -2.455 0.010 1.00 0.00 N ATOM 100 CA ALA A 9 -1.520 -2.444 1.463 1.00 0.00 C ATOM 101 C ALA A 9 -0.815 -3.692 1.988 1.00 0.00 C ATOM 102 O ALA A 9 -0.020 -3.601 2.924 1.00 0.00 O ATOM 103 CB ALA A 9 -2.878 -2.297 2.134 1.00 0.00 C ATOM 0 H ALA A 9 -2.641 -2.352 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.890 -1.589 1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.750 -2.290 3.216 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.341 -1.362 1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.517 -3.133 1.849 1.00 0.00 H new ATOM 109 N TRP A 10 -1.110 -4.856 1.401 1.00 0.00 N ATOM 110 CA TRP A 10 -0.494 -6.102 1.851 1.00 0.00 C ATOM 111 C TRP A 10 1.023 -6.063 1.648 1.00 0.00 C ATOM 112 O TRP A 10 1.767 -6.816 2.273 1.00 0.00 O ATOM 113 CB TRP A 10 -1.152 -7.339 1.183 1.00 0.00 C ATOM 114 CG TRP A 10 -0.670 -7.719 -0.201 1.00 0.00 C ATOM 115 CD1 TRP A 10 0.620 -7.921 -0.606 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.490 -8.003 -1.349 1.00 0.00 C ATOM 117 NE1 TRP A 10 0.656 -8.280 -1.929 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.623 -8.341 -2.407 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.869 -7.995 -1.592 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -1.087 -8.671 -3.678 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -3.326 -8.325 -2.854 1.00 0.00 C ATOM 122 CH2 TRP A 10 -2.438 -8.659 -3.882 1.00 0.00 C ATOM 0 H TRP A 10 -1.763 -4.959 0.624 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.673 -6.202 2.922 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.003 -8.196 1.839 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.226 -7.162 1.129 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.488 -7.813 0.027 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.500 -8.471 -2.469 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.564 -7.735 -0.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.403 -8.927 -4.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.388 -8.325 -3.050 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.828 -8.913 -4.857 1.00 0.00 H new ATOM 133 N ARG A 11 1.468 -5.166 0.780 1.00 0.00 N ATOM 134 CA ARG A 11 2.882 -4.997 0.493 1.00 0.00 C ATOM 135 C ARG A 11 3.246 -3.517 0.640 1.00 0.00 C ATOM 136 O ARG A 11 4.005 -2.955 -0.153 1.00 0.00 O ATOM 137 CB ARG A 11 3.184 -5.499 -0.925 1.00 0.00 C ATOM 138 CG ARG A 11 4.664 -5.533 -1.280 1.00 0.00 C ATOM 139 CD ARG A 11 4.894 -4.976 -2.675 1.00 0.00 C ATOM 140 NE ARG A 11 4.366 -3.616 -2.798 1.00 0.00 N ATOM 141 CZ ARG A 11 4.324 -2.920 -3.931 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.815 -3.437 -5.053 1.00 0.00 N ATOM 143 NH2 ARG A 11 3.792 -1.703 -3.938 1.00 0.00 N ATOM 0 H ARG A 11 0.859 -4.537 0.257 1.00 0.00 H new ATOM 0 HA ARG A 11 3.481 -5.578 1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.773 -6.502 -1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.666 -4.861 -1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.231 -4.952 -0.553 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.033 -6.557 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.961 -4.976 -2.898 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.415 -5.622 -3.411 1.00 0.00 H new ATOM 0 HE ARG A 11 4.005 -3.170 -1.955 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.226 -4.371 -5.047 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.781 -2.900 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.418 -1.305 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.758 -1.166 -4.805 1.00 0.00 H new ATOM 157 N CYS A 12 2.678 -2.884 1.653 1.00 0.00 N ATOM 158 CA CYS A 12 2.925 -1.470 1.899 1.00 0.00 C ATOM 159 C CYS A 12 4.028 -1.290 2.937 1.00 0.00 C ATOM 160 O CYS A 12 4.609 -2.267 3.414 1.00 0.00 O ATOM 161 CB CYS A 12 1.642 -0.776 2.363 1.00 0.00 C ATOM 162 SG CYS A 12 1.750 1.044 2.409 1.00 0.00 S ATOM 0 H CYS A 12 2.043 -3.325 2.319 1.00 0.00 H new ATOM 0 HA CYS A 12 3.251 -1.012 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.827 -1.064 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.386 -1.139 3.358 1.00 0.00 H new TER 167 CYS A 12