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+ -113:sc= 0.0657 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.922 -5.251 26.648 1.00 0.00 N ATOM 2 CA GLY A 1 62.076 -4.193 27.223 1.00 0.00 C ATOM 3 C GLY A 1 61.112 -3.671 26.181 1.00 0.00 C ATOM 4 O GLY A 1 61.413 -3.711 24.992 1.00 0.00 O ATOM 0 H1 GLY A 1 62.695 -6.160 27.098 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.747 -5.318 25.625 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.923 -5.023 26.814 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.523 -4.584 28.077 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.700 -3.379 27.592 1.00 0.00 H new HETATM 10 N 81S A 2 59.946 -3.170 26.595 1.00 0.00 N HETATM 11 CA 81S A 2 58.813 -2.851 25.695 1.00 0.00 C HETATM 12 CB 81S A 2 57.531 -3.560 26.195 1.00 0.00 C HETATM 13 CG 81S A 2 57.520 -5.101 26.342 1.00 0.00 C HETATM 14 CD1 81S A 2 57.859 -5.787 25.008 1.00 0.00 C HETATM 15 SE 81S A 2 56.468 -6.263 23.931 1.00 0.00 S HETATM 16 SD2 81S A 2 58.543 -5.738 27.703 1.00 0.00 S HETATM 17 C 81S A 2 58.552 -1.338 25.500 1.00 0.00 C HETATM 18 O 81S A 2 57.665 -0.958 24.741 1.00 0.00 O ATOM 26 N ALA A 3 59.309 -0.490 26.196 1.00 0.00 N ATOM 27 CA ALA A 3 59.219 0.975 26.230 1.00 0.00 C ATOM 28 C ALA A 3 58.981 1.640 24.860 1.00 0.00 C ATOM 29 O ALA A 3 58.238 2.616 24.766 1.00 0.00 O ATOM 30 CB ALA A 3 60.552 1.481 26.795 1.00 0.00 C ATOM 0 H ALA A 3 60.059 -0.832 26.797 1.00 0.00 H new ATOM 0 HA ALA A 3 58.353 1.239 26.837 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.538 2.570 26.842 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.699 1.077 27.797 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.368 1.156 26.149 1.00 0.00 H new ATOM 36 N SER A 4 59.609 1.120 23.804 1.00 0.00 N ATOM 37 CA SER A 4 59.606 1.687 22.451 1.00 0.00 C ATOM 38 C SER A 4 58.575 1.038 21.508 1.00 0.00 C ATOM 39 O SER A 4 58.557 1.352 20.317 1.00 0.00 O ATOM 40 CB SER A 4 61.019 1.578 21.863 1.00 0.00 C ATOM 41 OG SER A 4 61.994 2.122 22.744 1.00 0.00 O ATOM 0 H SER A 4 60.154 0.260 23.868 1.00 0.00 H new ATOM 0 HA SER A 4 59.305 2.731 22.538 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.251 0.532 21.663 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.058 2.101 20.908 1.00 0.00 H new ATOM 0 HG SER A 4 62.883 2.036 22.341 1.00 0.00 H new ATOM 47 N ASP A 5 57.727 0.132 22.006 1.00 0.00 N ATOM 48 CA ASP A 5 56.760 -0.644 21.220 1.00 0.00 C ATOM 49 C ASP A 5 55.311 -0.119 21.414 1.00 0.00 C ATOM 50 O ASP A 5 54.858 0.010 22.557 1.00 0.00 O ATOM 51 CB ASP A 5 56.887 -2.126 21.595 1.00 0.00 C ATOM 52 CG ASP A 5 56.048 -3.034 20.682 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.801 -2.886 20.624 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.638 -3.899 19.986 1.00 0.00 O ATOM 0 H ASP A 5 57.693 -0.089 23.001 1.00 0.00 H new ATOM 0 HA ASP A 5 56.984 -0.527 20.160 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.934 -2.424 21.537 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.573 -2.265 22.629 1.00 0.00 H new ATOM 59 N PRO A 6 54.562 0.191 20.335 1.00 0.00 N ATOM 60 CA PRO A 6 53.216 0.778 20.389 1.00 0.00 C ATOM 61 C PRO A 6 52.129 0.034 21.179 1.00 0.00 C ATOM 62 O PRO A 6 51.096 0.655 21.463 1.00 0.00 O ATOM 63 CB PRO A 6 52.776 0.900 18.926 1.00 0.00 C ATOM 64 CG PRO A 6 54.088 1.143 18.192 1.00 0.00 C ATOM 65 CD PRO A 6 55.061 0.264 18.970 1.00 0.00 C ATOM 0 HA PRO A 6 53.308 1.712 20.943 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.280 -0.006 18.577 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.075 1.722 18.783 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.027 0.853 17.143 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.379 2.193 18.216 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.123 -0.730 18.527 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.066 0.686 18.948 1.00 0.00 H new ATOM 73 N ARG A 7 52.285 -1.265 21.491 1.00 0.00 N ATOM 74 CA ARG A 7 51.182 -2.101 22.013 1.00 0.00 C ATOM 75 C ARG A 7 51.553 -2.955 23.230 1.00 0.00 C ATOM 76 O ARG A 7 50.734 -3.767 23.665 1.00 0.00 O ATOM 77 CB ARG A 7 50.578 -2.932 20.857 1.00 0.00 C ATOM 78 CG ARG A 7 49.085 -2.620 20.649 1.00 0.00 C ATOM 79 CD ARG A 7 48.502 -3.431 19.486 1.00 0.00 C ATOM 80 NE ARG A 7 47.037 -3.270 19.367 1.00 0.00 N ATOM 81 CZ ARG A 7 46.385 -2.507 18.508 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.985 -1.649 17.737 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 45.090 -2.587 18.410 1.00 0.00 N ATOM 0 H ARG A 7 53.169 -1.764 21.391 1.00 0.00 H new ATOM 0 HA ARG A 7 50.420 -1.426 22.403 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.124 -2.725 19.937 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.701 -3.994 21.069 1.00 0.00 H new ATOM 0 HG2 ARG A 7 48.534 -2.843 21.563 1.00 0.00 H new ATOM 0 HG3 ARG A 7 48.958 -1.555 20.452 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.976 -3.119 18.555 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.739 -4.486 19.627 1.00 0.00 H new ATOM 0 HE ARG A 7 46.467 -3.807 20.020 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.999 -1.545 17.781 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.442 -1.080 17.088 1.00 0.00 H new ATOM 0 HH21 ARG A 7 44.573 -3.241 18.998 1.00 0.00 H new ATOM 0 HH22 ARG A 7 44.591 -1.996 17.745 1.00 0.00 H new ATOM 97 N CYS A 8 52.749 -2.759 23.792 1.00 0.00 N ATOM 98 CA CYS A 8 53.195 -3.427 25.020 1.00 0.00 C ATOM 99 C CYS A 8 54.025 -2.558 25.995 1.00 0.00 C ATOM 100 O CYS A 8 54.412 -3.044 27.063 1.00 0.00 O ATOM 101 CB CYS A 8 53.935 -4.719 24.643 1.00 0.00 C ATOM 102 SG CYS A 8 55.375 -4.582 23.556 1.00 0.00 S ATOM 0 H CYS A 8 53.445 -2.123 23.402 1.00 0.00 H new ATOM 0 HA CYS A 8 52.293 -3.649 25.591 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.257 -5.202 25.566 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.219 -5.388 24.167 1.00 0.00 H new ATOM 107 N ALA A 9 54.284 -1.277 25.701 1.00 0.00 N ATOM 108 CA ALA A 9 55.002 -0.371 26.610 1.00 0.00 C ATOM 109 C ALA A 9 54.277 -0.179 27.962 1.00 0.00 C ATOM 110 O ALA A 9 54.929 -0.026 28.999 1.00 0.00 O ATOM 111 CB ALA A 9 55.243 0.962 25.891 1.00 0.00 C ATOM 0 H ALA A 9 54.001 -0.838 24.825 1.00 0.00 H new ATOM 0 HA ALA A 9 55.961 -0.823 26.865 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.775 1.643 26.555 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.839 0.789 24.995 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.286 1.402 25.611 1.00 0.00 H new ATOM 117 N TRP A 10 52.938 -0.259 27.973 1.00 0.00 N ATOM 118 CA TRP A 10 52.115 -0.280 29.195 1.00 0.00 C ATOM 119 C TRP A 10 52.492 -1.392 30.193 1.00 0.00 C ATOM 120 O TRP A 10 52.305 -1.214 31.398 1.00 0.00 O ATOM 121 CB TRP A 10 50.627 -0.377 28.817 1.00 0.00 C ATOM 122 CG TRP A 10 50.210 -1.554 27.981 1.00 0.00 C ATOM 123 CD1 TRP A 10 49.959 -1.510 26.652 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.981 -2.947 28.380 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.619 -2.768 26.201 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.658 -3.702 27.212 1.00 0.00 C ATOM 127 CE3 TRP A 10 50.026 -3.659 29.599 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.448 -5.088 27.240 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.819 -5.052 29.642 1.00 0.00 C ATOM 130 CH2 TRP A 10 49.552 -5.772 28.463 1.00 0.00 C ATOM 0 H TRP A 10 52.385 -0.312 27.118 1.00 0.00 H new ATOM 0 HA TRP A 10 52.315 0.657 29.715 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.044 -0.392 29.738 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.354 0.532 28.282 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.016 -0.624 26.038 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.369 -2.981 25.235 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.223 -3.125 30.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.209 -5.623 26.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.866 -5.571 30.588 1.00 0.00 H new ATOM 0 HH2 TRP A 10 49.428 -6.844 28.498 1.00 0.00 H new ATOM 141 N ARG A 11 53.031 -2.530 29.729 1.00 0.00 N ATOM 142 CA ARG A 11 53.473 -3.642 30.591 1.00 0.00 C ATOM 143 C ARG A 11 54.771 -3.267 31.309 1.00 0.00 C ATOM 144 O ARG A 11 54.820 -3.252 32.539 1.00 0.00 O ATOM 145 CB ARG A 11 53.584 -4.940 29.754 1.00 0.00 C ATOM 146 CG ARG A 11 53.647 -6.275 30.530 1.00 0.00 C ATOM 147 CD ARG A 11 54.676 -6.319 31.672 1.00 0.00 C ATOM 148 NE ARG A 11 55.125 -7.681 32.001 1.00 0.00 N ATOM 149 CZ ARG A 11 54.713 -8.465 32.978 1.00 0.00 C ATOM 150 NH1 ARG A 11 53.681 -8.219 33.730 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 55.394 -9.542 33.223 1.00 0.00 N ATOM 0 H ARG A 11 53.175 -2.708 28.735 1.00 0.00 H new ATOM 0 HA ARG A 11 52.736 -3.833 31.371 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.729 -4.981 29.079 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.477 -4.867 29.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 52.660 -6.484 30.943 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.874 -7.076 29.826 1.00 0.00 H new ATOM 0 HD2 ARG A 11 55.541 -5.716 31.395 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.241 -5.863 32.561 1.00 0.00 H new ATOM 0 HE ARG A 11 55.848 -8.069 31.395 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.132 -7.372 33.581 1.00 0.00 H new ATOM 0 HH12 ARG A 11 53.421 -8.873 34.469 1.00 0.00 H new ATOM 0 HH21 ARG A 11 56.221 -9.760 32.667 1.00 0.00 H new ATOM 0 HH22 ARG A 11 55.103 -10.170 33.972 1.00 0.00 H new ATOM 165 N CYS A 12 55.826 -3.009 30.541 1.00 0.00 N ATOM 166 CA CYS A 12 57.214 -3.026 31.030 1.00 0.00 C ATOM 167 C CYS A 12 57.763 -1.638 31.414 1.00 0.00 C ATOM 168 O CYS A 12 58.691 -1.532 32.213 1.00 0.00 O ATOM 169 CB CYS A 12 58.083 -3.691 29.953 1.00 0.00 C ATOM 170 SG CYS A 12 57.497 -5.319 29.400 1.00 0.00 S ATOM 0 H CYS A 12 55.747 -2.779 29.550 1.00 0.00 H new ATOM 0 HA CYS A 12 57.239 -3.594 31.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 58.138 -3.028 29.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 59.097 -3.797 30.339 1.00 0.00 H new HETATM 175 N NH2 A 13 57.217 -0.561 30.868 1.00 0.00 N TER 178 NH2 A 13