USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ 173:sc= 0.193 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 121:sc= 0.0439 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.205 -6.019 1.962 1.00 0.00 N ATOM 2 CA GLY A 1 -2.758 -5.662 1.950 1.00 0.00 C ATOM 3 C GLY A 1 -2.538 -4.268 2.545 1.00 0.00 C ATOM 4 O GLY A 1 -3.477 -3.593 2.922 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.346 -6.913 1.449 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.527 -6.129 2.945 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.753 -5.265 1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.192 -6.399 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.380 -5.690 0.928 1.00 0.00 H new ATOM 10 N CYS A 2 -1.289 -3.883 2.612 1.00 0.00 N ATOM 11 CA CYS A 2 -0.942 -2.543 3.172 1.00 0.00 C ATOM 12 C CYS A 2 -1.143 -1.517 2.055 1.00 0.00 C ATOM 13 O CYS A 2 -2.003 -0.669 2.181 1.00 0.00 O ATOM 14 CB CYS A 2 0.521 -2.593 3.667 1.00 0.00 C ATOM 15 SG CYS A 2 1.093 -1.192 4.661 1.00 0.00 S ATOM 0 H CYS A 2 -0.493 -4.441 2.302 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.570 -2.264 4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.650 -3.502 4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.172 -2.681 2.797 1.00 0.00 H new ATOM 20 N CYS A 3 -0.364 -1.619 1.006 1.00 0.00 N ATOM 21 CA CYS A 3 -0.496 -0.655 -0.142 1.00 0.00 C ATOM 22 C CYS A 3 -1.819 -0.812 -0.890 1.00 0.00 C ATOM 23 O CYS A 3 -2.191 0.076 -1.634 1.00 0.00 O ATOM 24 CB CYS A 3 0.677 -0.858 -1.125 1.00 0.00 C ATOM 25 SG CYS A 3 0.384 -0.500 -2.876 1.00 0.00 S ATOM 0 H CYS A 3 0.360 -2.328 0.891 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.475 0.351 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.506 -0.235 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.005 -1.894 -1.045 1.00 0.00 H new ATOM 30 N SER A 4 -2.497 -1.919 -0.682 1.00 0.00 N ATOM 31 CA SER A 4 -3.812 -2.138 -1.376 1.00 0.00 C ATOM 32 C SER A 4 -4.755 -0.978 -0.980 1.00 0.00 C ATOM 33 O SER A 4 -5.736 -0.695 -1.639 1.00 0.00 O ATOM 34 CB SER A 4 -4.400 -3.491 -0.928 1.00 0.00 C ATOM 35 OG SER A 4 -4.585 -3.374 0.474 1.00 0.00 O ATOM 0 H SER A 4 -2.200 -2.676 -0.066 1.00 0.00 H new ATOM 0 HA SER A 4 -3.687 -2.158 -2.459 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.344 -3.696 -1.433 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.725 -4.312 -1.168 1.00 0.00 H new ATOM 0 HG SER A 4 -5.531 -3.511 0.692 1.00 0.00 H new ATOM 41 N ASP A 5 -4.382 -0.361 0.115 1.00 0.00 N ATOM 42 CA ASP A 5 -5.107 0.793 0.708 1.00 0.00 C ATOM 43 C ASP A 5 -3.996 1.859 0.891 1.00 0.00 C ATOM 44 O ASP A 5 -2.890 1.517 1.258 1.00 0.00 O ATOM 45 CB ASP A 5 -5.706 0.349 2.050 1.00 0.00 C ATOM 46 CG ASP A 5 -6.521 -0.940 1.847 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.539 -0.849 1.182 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.072 -1.948 2.369 1.00 0.00 O ATOM 0 H ASP A 5 -3.555 -0.633 0.646 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.932 1.176 0.107 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.911 0.179 2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.344 1.135 2.454 1.00 0.00 H new ATOM 53 N PRO A 6 -4.282 3.111 0.636 1.00 0.00 N ATOM 54 CA PRO A 6 -3.215 4.144 0.463 1.00 0.00 C ATOM 55 C PRO A 6 -2.391 4.503 1.712 1.00 0.00 C ATOM 56 O PRO A 6 -1.476 5.296 1.595 1.00 0.00 O ATOM 57 CB PRO A 6 -3.946 5.362 -0.107 1.00 0.00 C ATOM 58 CG PRO A 6 -5.436 5.170 0.236 1.00 0.00 C ATOM 59 CD PRO A 6 -5.658 3.668 0.481 1.00 0.00 C ATOM 0 HA PRO A 6 -2.441 3.745 -0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.562 6.285 0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.801 5.434 -1.185 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.704 5.748 1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.067 5.524 -0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.260 3.495 1.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.184 3.203 -0.353 1.00 0.00 H new ATOM 67 N ARG A 7 -2.705 3.941 2.855 1.00 0.00 N ATOM 68 CA ARG A 7 -1.908 4.278 4.083 1.00 0.00 C ATOM 69 C ARG A 7 -0.432 3.899 3.870 1.00 0.00 C ATOM 70 O ARG A 7 0.456 4.479 4.464 1.00 0.00 O ATOM 71 CB ARG A 7 -2.443 3.511 5.342 1.00 0.00 C ATOM 72 CG ARG A 7 -2.300 1.953 5.266 1.00 0.00 C ATOM 73 CD ARG A 7 -3.455 1.297 4.498 1.00 0.00 C ATOM 74 NE ARG A 7 -4.728 1.523 5.257 1.00 0.00 N ATOM 75 CZ ARG A 7 -5.661 2.357 4.865 1.00 0.00 C ATOM 76 NH1 ARG A 7 -5.540 3.054 3.767 1.00 0.00 N ATOM 77 NH2 ARG A 7 -6.723 2.469 5.613 1.00 0.00 N ATOM 0 H ARG A 7 -3.465 3.275 2.993 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.006 5.350 4.254 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.910 3.869 6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.495 3.760 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.356 1.701 4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.260 1.545 6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.532 1.721 3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.271 0.229 4.379 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.876 1.002 6.121 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.704 2.957 3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.281 3.696 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.805 1.919 6.468 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.472 3.107 5.343 1.00 0.00 H new ATOM 91 N CYS A 8 -0.238 2.926 3.015 1.00 0.00 N ATOM 92 CA CYS A 8 1.122 2.419 2.677 1.00 0.00 C ATOM 93 C CYS A 8 1.582 3.071 1.362 1.00 0.00 C ATOM 94 O CYS A 8 2.551 3.802 1.321 1.00 0.00 O ATOM 95 CB CYS A 8 1.019 0.914 2.528 1.00 0.00 C ATOM 96 SG CYS A 8 2.228 -0.132 3.373 1.00 0.00 S ATOM 0 H CYS A 8 -0.993 2.449 2.523 1.00 0.00 H new ATOM 0 HA CYS A 8 1.849 2.663 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.028 0.616 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.071 0.684 1.464 1.00 0.00 H new ATOM 101 N ALA A 9 0.834 2.756 0.332 1.00 0.00 N ATOM 102 CA ALA A 9 1.077 3.262 -1.051 1.00 0.00 C ATOM 103 C ALA A 9 2.518 3.068 -1.577 1.00 0.00 C ATOM 104 O ALA A 9 3.021 3.900 -2.308 1.00 0.00 O ATOM 105 CB ALA A 9 0.691 4.760 -1.075 1.00 0.00 C ATOM 0 H ALA A 9 0.026 2.138 0.402 1.00 0.00 H new ATOM 0 HA ALA A 9 0.463 2.666 -1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.857 5.163 -2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.361 4.869 -0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.304 5.305 -0.358 1.00 0.00 H new ATOM 111 N TRP A 10 3.147 1.979 -1.198 1.00 0.00 N ATOM 112 CA TRP A 10 4.552 1.714 -1.669 1.00 0.00 C ATOM 113 C TRP A 10 4.535 0.922 -2.984 1.00 0.00 C ATOM 114 O TRP A 10 5.328 0.027 -3.206 1.00 0.00 O ATOM 115 CB TRP A 10 5.346 0.921 -0.580 1.00 0.00 C ATOM 116 CG TRP A 10 4.600 -0.355 -0.186 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.513 -0.333 0.615 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.863 -1.647 -0.539 1.00 0.00 C ATOM 119 NE1 TRP A 10 3.154 -1.588 0.723 1.00 0.00 N ATOM 120 CE2 TRP A 10 3.897 -2.454 0.069 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.848 -2.235 -1.332 1.00 0.00 C ATOM 122 CZ2 TRP A 10 3.918 -3.834 -0.116 1.00 0.00 C ATOM 123 CZ3 TRP A 10 5.868 -3.614 -1.515 1.00 0.00 C ATOM 124 CH2 TRP A 10 4.903 -4.414 -0.908 1.00 0.00 C ATOM 0 H TRP A 10 2.753 1.264 -0.586 1.00 0.00 H new ATOM 0 HA TRP A 10 5.045 2.671 -1.841 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.336 0.667 -0.958 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.492 1.549 0.299 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.044 0.529 1.067 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.349 -1.876 1.279 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.597 -1.618 -1.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.170 -4.454 0.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.633 -4.065 -2.129 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.920 -5.484 -1.052 1.00 0.00 H new ATOM 135 N ARG A 11 3.603 1.301 -3.823 1.00 0.00 N ATOM 136 CA ARG A 11 3.413 0.656 -5.164 1.00 0.00 C ATOM 137 C ARG A 11 3.162 -0.860 -5.040 1.00 0.00 C ATOM 138 O ARG A 11 3.221 -1.575 -6.023 1.00 0.00 O ATOM 139 CB ARG A 11 4.675 0.914 -6.038 1.00 0.00 C ATOM 140 CG ARG A 11 4.903 2.433 -6.182 1.00 0.00 C ATOM 141 CD ARG A 11 6.167 2.681 -7.024 1.00 0.00 C ATOM 142 NE ARG A 11 6.388 4.158 -7.131 1.00 0.00 N ATOM 143 CZ ARG A 11 6.908 4.855 -6.149 1.00 0.00 C ATOM 144 NH1 ARG A 11 7.254 4.275 -5.029 1.00 0.00 N ATOM 145 NH2 ARG A 11 7.067 6.137 -6.325 1.00 0.00 N ATOM 0 H ARG A 11 2.944 2.055 -3.629 1.00 0.00 H new ATOM 0 HA ARG A 11 2.533 1.096 -5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.548 0.447 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.548 0.460 -7.021 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.039 2.898 -6.657 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.012 2.891 -5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.030 2.202 -6.561 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.053 2.243 -8.016 1.00 0.00 H new ATOM 0 HE ARG A 11 6.126 4.636 -7.993 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.120 3.271 -4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.657 4.827 -4.272 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.790 6.569 -7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.469 6.708 -5.581 1.00 0.00 H new ATOM 159 N CYS A 12 2.890 -1.295 -3.830 1.00 0.00 N ATOM 160 CA CYS A 12 2.620 -2.740 -3.533 1.00 0.00 C ATOM 161 C CYS A 12 3.747 -3.665 -4.029 1.00 0.00 C ATOM 162 O CYS A 12 3.587 -4.862 -4.161 1.00 0.00 O ATOM 163 CB CYS A 12 1.269 -3.120 -4.190 1.00 0.00 C ATOM 164 SG CYS A 12 -0.228 -2.282 -3.606 1.00 0.00 S ATOM 0 H CYS A 12 2.843 -0.688 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 12 2.574 -2.875 -2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.356 -2.939 -5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.124 -4.192 -4.059 1.00 0.00 H new HETATM 169 N NH2 A 13 4.912 -3.148 -4.317 1.00 0.00 N TER 172 NH2 A 13