USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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 Single : A 1 GLY N :NH3+ -143:sc= 0.0329 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 63.539 -4.411 25.975 1.00 0.00 N ATOM 2 CA GLY A 1 62.304 -4.231 26.755 1.00 0.00 C ATOM 3 C GLY A 1 61.152 -3.865 25.849 1.00 0.00 C ATOM 4 O GLY A 1 61.054 -4.385 24.742 1.00 0.00 O ATOM 0 H1 GLY A 1 64.094 -5.192 26.379 1.00 0.00 H new ATOM 0 H2 GLY A 1 63.297 -4.633 24.988 1.00 0.00 H new ATOM 0 H3 GLY A 1 64.100 -3.536 26.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.072 -5.149 27.295 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.449 -3.450 27.501 1.00 0.00 H new HETATM 10 N 81S A 2 60.268 -2.982 26.310 1.00 0.00 N HETATM 11 CA 81S A 2 59.019 -2.608 25.624 1.00 0.00 C HETATM 12 CB 81S A 2 57.824 -2.975 26.534 1.00 0.00 C HETATM 13 CG 81S A 2 57.676 -4.419 27.058 1.00 0.00 C HETATM 14 CD1 81S A 2 57.705 -5.408 25.882 1.00 0.00 C HETATM 15 SE 81S A 2 56.417 -6.686 25.862 1.00 0.00 S HETATM 16 SD2 81S A 2 58.810 -4.882 28.393 1.00 0.00 S HETATM 17 C 81S A 2 58.912 -1.113 25.230 1.00 0.00 C HETATM 18 O 81S A 2 57.944 -0.715 24.589 1.00 0.00 O ATOM 26 N ALA A 3 59.858 -0.272 25.650 1.00 0.00 N ATOM 27 CA ALA A 3 59.711 1.190 25.670 1.00 0.00 C ATOM 28 C ALA A 3 59.498 1.840 24.282 1.00 0.00 C ATOM 29 O ALA A 3 58.850 2.888 24.186 1.00 0.00 O ATOM 30 CB ALA A 3 60.917 1.777 26.413 1.00 0.00 C ATOM 0 H ALA A 3 60.765 -0.590 25.992 1.00 0.00 H new ATOM 0 HA ALA A 3 58.786 1.427 26.196 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.833 2.863 26.442 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.942 1.387 27.431 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.835 1.498 25.895 1.00 0.00 H new ATOM 36 N SER A 4 59.999 1.220 23.207 1.00 0.00 N ATOM 37 CA SER A 4 59.813 1.685 21.819 1.00 0.00 C ATOM 38 C SER A 4 58.608 1.048 21.096 1.00 0.00 C ATOM 39 O SER A 4 58.358 1.351 19.927 1.00 0.00 O ATOM 40 CB SER A 4 61.113 1.511 21.025 1.00 0.00 C ATOM 41 OG SER A 4 62.142 2.283 21.625 1.00 0.00 O ATOM 0 H SER A 4 60.555 0.367 23.274 1.00 0.00 H new ATOM 0 HA SER A 4 59.570 2.746 21.877 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.399 0.460 21.002 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.965 1.824 19.991 1.00 0.00 H new ATOM 0 HG SER A 4 62.973 2.170 21.118 1.00 0.00 H new ATOM 47 N ASP A 5 57.832 0.197 21.777 1.00 0.00 N ATOM 48 CA ASP A 5 56.588 -0.422 21.295 1.00 0.00 C ATOM 49 C ASP A 5 55.419 -0.070 22.243 1.00 0.00 C ATOM 50 O ASP A 5 55.166 -0.785 23.219 1.00 0.00 O ATOM 51 CB ASP A 5 56.797 -1.941 21.187 1.00 0.00 C ATOM 52 CG ASP A 5 55.512 -2.693 20.816 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.961 -2.465 19.711 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.074 -3.555 21.606 1.00 0.00 O ATOM 0 H ASP A 5 58.065 -0.094 22.726 1.00 0.00 H new ATOM 0 HA ASP A 5 56.332 -0.037 20.308 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.562 -2.146 20.438 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.173 -2.320 22.137 1.00 0.00 H new ATOM 59 N PRO A 6 54.657 1.008 21.968 1.00 0.00 N ATOM 60 CA PRO A 6 53.554 1.460 22.824 1.00 0.00 C ATOM 61 C PRO A 6 52.497 0.386 23.126 1.00 0.00 C ATOM 62 O PRO A 6 51.845 0.439 24.170 1.00 0.00 O ATOM 63 CB PRO A 6 52.942 2.652 22.089 1.00 0.00 C ATOM 64 CG PRO A 6 54.113 3.229 21.301 1.00 0.00 C ATOM 65 CD PRO A 6 54.892 1.977 20.907 1.00 0.00 C ATOM 0 HA PRO A 6 53.937 1.718 23.811 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.130 2.343 21.431 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.528 3.382 22.785 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.778 3.790 20.429 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.714 3.908 21.906 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.552 1.593 19.945 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.955 2.195 20.806 1.00 0.00 H new ATOM 73 N ARG A 7 52.343 -0.613 22.244 1.00 0.00 N ATOM 74 CA ARG A 7 51.455 -1.773 22.429 1.00 0.00 C ATOM 75 C ARG A 7 51.867 -2.724 23.564 1.00 0.00 C ATOM 76 O ARG A 7 51.009 -3.478 24.026 1.00 0.00 O ATOM 77 CB ARG A 7 51.291 -2.519 21.095 1.00 0.00 C ATOM 78 CG ARG A 7 50.467 -1.709 20.082 1.00 0.00 C ATOM 79 CD ARG A 7 50.284 -2.503 18.786 1.00 0.00 C ATOM 80 NE ARG A 7 49.430 -1.784 17.828 1.00 0.00 N ATOM 81 CZ ARG A 7 49.805 -1.048 16.801 1.00 0.00 C ATOM 82 NH1 ARG A 7 51.054 -0.774 16.559 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 48.894 -0.583 16.001 1.00 0.00 N ATOM 0 H ARG A 7 52.846 -0.638 21.357 1.00 0.00 H new ATOM 0 HA ARG A 7 50.492 -1.375 22.750 1.00 0.00 H new ATOM 0 HB2 ARG A 7 52.274 -2.732 20.675 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.806 -3.479 21.273 1.00 0.00 H new ATOM 0 HG2 ARG A 7 49.493 -1.466 20.507 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.967 -0.764 19.869 1.00 0.00 H new ATOM 0 HD2 ARG A 7 51.258 -2.694 18.335 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.842 -3.473 19.012 1.00 0.00 H new ATOM 0 HE ARG A 7 48.424 -1.865 17.977 1.00 0.00 H new ATOM 0 HH11 ARG A 7 51.783 -1.133 17.175 1.00 0.00 H new ATOM 0 HH12 ARG A 7 51.303 -0.200 15.753 1.00 0.00 H new ATOM 0 HH21 ARG A 7 47.910 -0.790 16.174 1.00 0.00 H new ATOM 0 HH22 ARG A 7 49.162 -0.011 15.200 1.00 0.00 H new ATOM 97 N CYS A 8 53.104 -2.672 24.070 1.00 0.00 N ATOM 98 CA CYS A 8 53.506 -3.355 25.309 1.00 0.00 C ATOM 99 C CYS A 8 54.111 -2.413 26.366 1.00 0.00 C ATOM 100 O CYS A 8 54.296 -2.823 27.510 1.00 0.00 O ATOM 101 CB CYS A 8 54.509 -4.463 24.979 1.00 0.00 C ATOM 102 SG CYS A 8 54.701 -5.686 26.306 1.00 0.00 S ATOM 0 H CYS A 8 53.862 -2.151 23.629 1.00 0.00 H new ATOM 0 HA CYS A 8 52.597 -3.768 25.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.189 -4.972 24.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.479 -4.013 24.768 1.00 0.00 H new ATOM 107 N ALA A 9 54.442 -1.161 26.031 1.00 0.00 N ATOM 108 CA ALA A 9 55.164 -0.266 26.941 1.00 0.00 C ATOM 109 C ALA A 9 54.486 -0.085 28.321 1.00 0.00 C ATOM 110 O ALA A 9 55.173 -0.013 29.342 1.00 0.00 O ATOM 111 CB ALA A 9 55.368 1.079 26.234 1.00 0.00 C ATOM 0 H ALA A 9 54.219 -0.742 25.128 1.00 0.00 H new ATOM 0 HA ALA A 9 56.124 -0.728 27.170 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.904 1.760 26.895 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.947 0.927 25.323 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.398 1.508 25.981 1.00 0.00 H new ATOM 117 N TRP A 10 53.149 -0.078 28.348 1.00 0.00 N ATOM 118 CA TRP A 10 52.287 -0.067 29.543 1.00 0.00 C ATOM 119 C TRP A 10 52.472 -1.277 30.487 1.00 0.00 C ATOM 120 O TRP A 10 52.210 -1.183 31.689 1.00 0.00 O ATOM 121 CB TRP A 10 50.831 0.001 29.053 1.00 0.00 C ATOM 122 CG TRP A 10 50.389 -1.161 28.208 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.407 -1.211 26.857 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.886 -2.463 28.643 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.989 -2.458 26.434 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.648 -3.268 27.491 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.596 -3.040 29.896 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.153 -4.577 27.574 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.099 -4.354 29.995 1.00 0.00 C ATOM 130 CH2 TRP A 10 48.875 -5.121 28.839 1.00 0.00 C ATOM 0 H TRP A 10 52.603 -0.080 27.486 1.00 0.00 H new ATOM 0 HA TRP A 10 52.568 0.798 30.144 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.175 0.070 29.920 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.699 0.919 28.480 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.703 -0.400 26.208 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.939 -2.743 25.456 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.758 -2.465 30.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 48.988 -5.158 26.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.888 -4.775 30.967 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.490 -6.127 28.923 1.00 0.00 H new ATOM 141 N ARG A 11 52.918 -2.432 29.972 1.00 0.00 N ATOM 142 CA ARG A 11 53.240 -3.637 30.761 1.00 0.00 C ATOM 143 C ARG A 11 54.542 -3.465 31.554 1.00 0.00 C ATOM 144 O ARG A 11 54.691 -4.019 32.641 1.00 0.00 O ATOM 145 CB ARG A 11 53.284 -4.854 29.816 1.00 0.00 C ATOM 146 CG ARG A 11 53.204 -6.178 30.591 1.00 0.00 C ATOM 147 CD ARG A 11 53.291 -7.425 29.698 1.00 0.00 C ATOM 148 NE ARG A 11 52.116 -7.601 28.822 1.00 0.00 N ATOM 149 CZ ARG A 11 50.945 -8.122 29.145 1.00 0.00 C ATOM 150 NH1 ARG A 11 50.609 -8.403 30.369 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 50.090 -8.373 28.201 1.00 0.00 N ATOM 0 H ARG A 11 53.070 -2.560 28.972 1.00 0.00 H new ATOM 0 HA ARG A 11 52.462 -3.801 31.506 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.457 -4.796 29.109 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.204 -4.829 29.233 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.011 -6.209 31.323 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.268 -6.206 31.148 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.188 -7.360 29.082 1.00 0.00 H new ATOM 0 HD3 ARG A 11 53.401 -8.307 30.328 1.00 0.00 H new ATOM 0 HE ARG A 11 52.220 -7.285 27.858 1.00 0.00 H new ATOM 0 HH11 ARG A 11 51.262 -8.222 31.131 1.00 0.00 H new ATOM 0 HH12 ARG A 11 49.692 -8.804 30.567 1.00 0.00 H new ATOM 0 HH21 ARG A 11 50.327 -8.168 27.230 1.00 0.00 H new ATOM 0 HH22 ARG A 11 49.181 -8.775 28.430 1.00 0.00 H new ATOM 165 N CYS A 12 55.466 -2.669 31.016 1.00 0.00 N ATOM 166 CA CYS A 12 56.806 -2.422 31.552 1.00 0.00 C ATOM 167 C CYS A 12 56.987 -0.940 31.943 1.00 0.00 C ATOM 168 O CYS A 12 57.987 -0.302 31.607 1.00 0.00 O ATOM 169 CB CYS A 12 57.833 -2.899 30.514 1.00 0.00 C ATOM 170 SG CYS A 12 57.681 -4.654 30.073 1.00 0.00 S ATOM 0 H CYS A 12 55.293 -2.154 30.153 1.00 0.00 H new ATOM 0 HA CYS A 12 56.957 -2.984 32.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.727 -2.298 29.611 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.836 -2.718 30.901 1.00 0.00 H new HETATM 175 N NH2 A 13 56.009 -0.338 32.604 1.00 0.00 N TER 178 NH2 A 13