USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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 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 -6.754 5.841 -4.743 1.00 0.00 N ATOM 2 CA GLY A 1 -6.814 4.412 -4.366 1.00 0.00 C ATOM 3 C GLY A 1 -5.454 3.972 -3.946 1.00 0.00 C ATOM 4 O GLY A 1 -4.606 3.668 -4.782 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.698 6.162 -5.039 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.437 6.402 -3.927 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.084 5.965 -5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.526 4.265 -3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.162 3.813 -5.208 1.00 0.00 H new ATOM 10 N CYS A 2 -5.200 3.926 -2.616 1.00 0.00 N ATOM 11 CA CYS A 2 -3.889 3.642 -2.070 1.00 0.00 C ATOM 12 C CYS A 2 -3.628 2.182 -2.258 1.00 0.00 C ATOM 13 O CYS A 2 -2.694 1.781 -2.945 1.00 0.00 O ATOM 14 CB CYS A 2 -3.785 4.007 -0.563 1.00 0.00 C ATOM 15 SG CYS A 2 -2.082 4.171 0.078 1.00 0.00 S ATOM 0 H CYS A 2 -5.914 4.088 -1.906 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.149 4.250 -2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.312 4.946 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.303 3.243 0.017 1.00 0.00 H new ATOM 20 N CYS A 3 -4.518 1.349 -1.685 1.00 0.00 N ATOM 21 CA CYS A 3 -4.396 -0.089 -1.582 1.00 0.00 C ATOM 22 C CYS A 3 -4.528 -0.801 -2.904 1.00 0.00 C ATOM 23 O CYS A 3 -4.483 -2.025 -2.972 1.00 0.00 O ATOM 24 CB CYS A 3 -5.480 -0.668 -0.647 1.00 0.00 C ATOM 25 SG CYS A 3 -5.498 0.160 0.974 1.00 0.00 S ATOM 0 H CYS A 3 -5.381 1.695 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.393 -0.257 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.458 -0.564 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.305 -1.735 -0.507 1.00 0.00 H new ATOM 30 N SER A 4 -4.684 -0.042 -3.999 1.00 0.00 N ATOM 31 CA SER A 4 -4.631 -0.530 -5.344 1.00 0.00 C ATOM 32 C SER A 4 -3.186 -0.734 -5.722 1.00 0.00 C ATOM 33 O SER A 4 -2.849 -1.639 -6.481 1.00 0.00 O ATOM 34 CB SER A 4 -5.228 0.512 -6.318 1.00 0.00 C ATOM 35 OG SER A 4 -6.492 0.960 -5.837 1.00 0.00 O ATOM 0 H SER A 4 -4.856 0.962 -3.947 1.00 0.00 H new ATOM 0 HA SER A 4 -5.197 -1.459 -5.406 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.548 1.358 -6.420 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.342 0.073 -7.309 1.00 0.00 H new ATOM 0 HG SER A 4 -6.863 1.621 -6.458 1.00 0.00 H new ATOM 41 N ASP A 5 -2.288 0.135 -5.210 1.00 0.00 N ATOM 42 CA ASP A 5 -0.919 0.195 -5.652 1.00 0.00 C ATOM 43 C ASP A 5 -0.111 -0.697 -4.733 1.00 0.00 C ATOM 44 O ASP A 5 -0.328 -0.611 -3.523 1.00 0.00 O ATOM 45 CB ASP A 5 -0.385 1.649 -5.570 1.00 0.00 C ATOM 46 CG ASP A 5 1.051 1.770 -6.084 1.00 0.00 C ATOM 47 OD1 ASP A 5 1.268 1.557 -7.306 1.00 0.00 O ATOM 48 OD2 ASP A 5 1.945 2.062 -5.249 1.00 0.00 O ATOM 0 H ASP A 5 -2.514 0.808 -4.477 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.841 -0.134 -6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.033 2.305 -6.151 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.429 1.992 -4.536 1.00 0.00 H new ATOM 53 N PRO A 6 0.839 -1.528 -5.193 1.00 0.00 N ATOM 54 CA PRO A 6 1.438 -2.561 -4.359 1.00 0.00 C ATOM 55 C PRO A 6 2.200 -2.025 -3.181 1.00 0.00 C ATOM 56 O PRO A 6 2.292 -2.727 -2.178 1.00 0.00 O ATOM 57 CB PRO A 6 2.399 -3.304 -5.294 1.00 0.00 C ATOM 58 CG PRO A 6 1.709 -3.221 -6.657 1.00 0.00 C ATOM 59 CD PRO A 6 1.012 -1.852 -6.615 1.00 0.00 C ATOM 0 HA PRO A 6 0.657 -3.189 -3.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.383 -2.835 -5.313 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.545 -4.338 -4.980 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.426 -3.283 -7.476 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.995 -4.032 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.612 -1.093 -7.118 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.050 -1.888 -7.127 1.00 0.00 H new ATOM 67 N ARG A 7 2.742 -0.791 -3.297 1.00 0.00 N ATOM 68 CA ARG A 7 3.612 -0.172 -2.323 1.00 0.00 C ATOM 69 C ARG A 7 2.832 0.275 -1.118 1.00 0.00 C ATOM 70 O ARG A 7 3.405 0.592 -0.075 1.00 0.00 O ATOM 71 CB ARG A 7 4.321 1.081 -2.893 1.00 0.00 C ATOM 72 CG ARG A 7 5.058 0.828 -4.222 1.00 0.00 C ATOM 73 CD ARG A 7 5.770 2.072 -4.783 1.00 0.00 C ATOM 74 NE ARG A 7 4.743 3.129 -5.064 1.00 0.00 N ATOM 75 CZ ARG A 7 5.046 4.332 -5.641 1.00 0.00 C ATOM 76 NH1 ARG A 7 6.325 4.636 -6.005 1.00 0.00 N ATOM 77 NH2 ARG A 7 4.045 5.238 -5.853 1.00 0.00 N ATOM 0 H ARG A 7 2.568 -0.195 -4.106 1.00 0.00 H new ATOM 0 HA ARG A 7 4.351 -0.928 -2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.582 1.869 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.035 1.449 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.792 0.036 -4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.343 0.466 -4.960 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.506 2.441 -4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.311 1.819 -5.695 1.00 0.00 H new ATOM 0 HE ARG A 7 3.772 2.942 -4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.074 3.961 -5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.532 5.538 -6.434 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.088 5.013 -5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.255 6.139 -6.282 1.00 0.00 H new ATOM 91 N CYS A 8 1.493 0.295 -1.254 1.00 0.00 N ATOM 92 CA CYS A 8 0.567 0.599 -0.196 1.00 0.00 C ATOM 93 C CYS A 8 -0.184 -0.670 0.110 1.00 0.00 C ATOM 94 O CYS A 8 -0.378 -1.016 1.274 1.00 0.00 O ATOM 95 CB CYS A 8 -0.409 1.723 -0.621 1.00 0.00 C ATOM 96 SG CYS A 8 -1.522 2.316 0.697 1.00 0.00 S ATOM 0 H CYS A 8 1.031 0.091 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 8 1.098 0.957 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.172 2.567 -0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.015 1.363 -1.453 1.00 0.00 H new ATOM 101 N ALA A 9 -0.603 -1.421 -0.938 1.00 0.00 N ATOM 102 CA ALA A 9 -1.427 -2.613 -0.855 1.00 0.00 C ATOM 103 C ALA A 9 -0.907 -3.657 0.088 1.00 0.00 C ATOM 104 O ALA A 9 -1.687 -4.299 0.783 1.00 0.00 O ATOM 105 CB ALA A 9 -1.610 -3.322 -2.208 1.00 0.00 C ATOM 0 H ALA A 9 -0.355 -1.187 -1.899 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.373 -2.214 -0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.236 -4.204 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.087 -2.642 -2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.637 -3.623 -2.596 1.00 0.00 H new ATOM 111 N TRP A 10 0.432 -3.837 0.158 1.00 0.00 N ATOM 112 CA TRP A 10 1.050 -4.784 1.070 1.00 0.00 C ATOM 113 C TRP A 10 0.848 -4.406 2.519 1.00 0.00 C ATOM 114 O TRP A 10 0.886 -5.270 3.392 1.00 0.00 O ATOM 115 CB TRP A 10 2.575 -5.006 0.832 1.00 0.00 C ATOM 116 CG TRP A 10 3.512 -3.829 1.096 1.00 0.00 C ATOM 117 CD1 TRP A 10 3.362 -2.525 0.729 1.00 0.00 C ATOM 118 CD2 TRP A 10 4.757 -3.897 1.822 1.00 0.00 C ATOM 119 NE1 TRP A 10 4.429 -1.774 1.150 1.00 0.00 N ATOM 120 CE2 TRP A 10 5.302 -2.591 1.828 1.00 0.00 C ATOM 121 CE3 TRP A 10 5.414 -4.950 2.449 1.00 0.00 C ATOM 122 CZ2 TRP A 10 6.513 -2.323 2.459 1.00 0.00 C ATOM 123 CZ3 TRP A 10 6.637 -4.680 3.083 1.00 0.00 C ATOM 124 CH2 TRP A 10 7.181 -3.385 3.085 1.00 0.00 C ATOM 0 H TRP A 10 1.098 -3.325 -0.420 1.00 0.00 H new ATOM 0 HA TRP A 10 0.534 -5.719 0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.895 -5.837 1.460 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.711 -5.318 -0.204 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.517 -2.136 0.181 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.554 -0.775 0.987 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.996 -5.946 2.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 6.927 -1.325 2.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.168 -5.480 3.577 1.00 0.00 H new ATOM 0 HH2 TRP A 10 8.126 -3.205 3.575 1.00 0.00 H new ATOM 135 N ARG A 11 0.629 -3.105 2.807 1.00 0.00 N ATOM 136 CA ARG A 11 0.419 -2.624 4.149 1.00 0.00 C ATOM 137 C ARG A 11 -1.046 -2.714 4.447 1.00 0.00 C ATOM 138 O ARG A 11 -1.437 -2.974 5.581 1.00 0.00 O ATOM 139 CB ARG A 11 0.852 -1.150 4.351 1.00 0.00 C ATOM 140 CG ARG A 11 2.311 -0.846 3.955 1.00 0.00 C ATOM 141 CD ARG A 11 3.382 -1.757 4.582 1.00 0.00 C ATOM 142 NE ARG A 11 3.257 -1.739 6.075 1.00 0.00 N ATOM 143 CZ ARG A 11 4.153 -2.376 6.889 1.00 0.00 C ATOM 144 NH1 ARG A 11 5.241 -3.021 6.374 1.00 0.00 N ATOM 145 NH2 ARG A 11 3.961 -2.360 8.241 1.00 0.00 N ATOM 0 H ARG A 11 0.597 -2.373 2.098 1.00 0.00 H new ATOM 0 HA ARG A 11 1.028 -3.238 4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.191 -0.508 3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.712 -0.885 5.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.394 -0.913 2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.534 0.185 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.268 -2.776 4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.376 -1.420 4.288 1.00 0.00 H new ATOM 0 HE ARG A 11 2.478 -1.235 6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.397 -3.033 5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.898 -3.490 6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.155 -1.876 8.636 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.624 -2.832 8.856 1.00 0.00 H new ATOM 159 N CYS A 12 -1.900 -2.495 3.422 1.00 0.00 N ATOM 160 CA CYS A 12 -3.332 -2.607 3.586 1.00 0.00 C ATOM 161 C CYS A 12 -3.730 -4.078 3.813 1.00 0.00 C ATOM 162 O CYS A 12 -4.491 -4.392 4.733 1.00 0.00 O ATOM 163 CB CYS A 12 -4.159 -2.121 2.371 1.00 0.00 C ATOM 164 SG CYS A 12 -3.761 -0.432 1.838 1.00 0.00 S ATOM 0 H CYS A 12 -1.604 -2.241 2.480 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.557 -1.967 4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.995 -2.803 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.219 -2.172 2.621 1.00 0.00 H new HETATM 169 N NH2 A 13 -3.232 -4.982 2.922 1.00 0.00 N TER 172 NH2 A 13