USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 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 -3.244 8.570 -3.470 1.00 0.00 N ATOM 2 CA GLY A 1 -4.326 7.781 -2.815 1.00 0.00 C ATOM 3 C GLY A 1 -4.154 6.299 -3.152 1.00 0.00 C ATOM 4 O GLY A 1 -4.761 5.788 -4.072 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.361 9.578 -3.241 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.319 8.242 -3.126 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.296 8.441 -4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.293 7.925 -1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.301 8.131 -3.153 1.00 0.00 H new ATOM 8 N CYS A 2 -3.332 5.605 -2.414 1.00 0.00 N ATOM 9 CA CYS A 2 -3.126 4.155 -2.696 1.00 0.00 C ATOM 10 C CYS A 2 -2.625 3.439 -1.441 1.00 0.00 C ATOM 11 O CYS A 2 -3.084 2.367 -1.102 1.00 0.00 O ATOM 12 CB CYS A 2 -2.065 4.112 -3.796 1.00 0.00 C ATOM 13 SG CYS A 2 -2.596 2.975 -5.100 1.00 0.00 S ATOM 0 H CYS A 2 -2.795 5.977 -1.630 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.048 3.658 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.912 5.109 -4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.110 3.788 -3.383 1.00 0.00 H new ATOM 18 N CYS A 3 -1.687 4.020 -0.748 1.00 0.00 N ATOM 19 CA CYS A 3 -1.163 3.366 0.484 1.00 0.00 C ATOM 20 C CYS A 3 -2.311 3.094 1.459 1.00 0.00 C ATOM 21 O CYS A 3 -2.243 2.200 2.280 1.00 0.00 O ATOM 22 CB CYS A 3 -0.176 4.369 1.077 1.00 0.00 C ATOM 23 SG CYS A 3 0.443 3.742 2.657 1.00 0.00 S ATOM 0 H CYS A 3 -1.261 4.917 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.687 2.407 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.653 4.531 0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.663 5.333 1.222 1.00 0.00 H new ATOM 28 N SER A 4 -3.367 3.857 1.371 1.00 0.00 N ATOM 29 CA SER A 4 -4.524 3.644 2.290 1.00 0.00 C ATOM 30 C SER A 4 -5.129 2.256 2.067 1.00 0.00 C ATOM 31 O SER A 4 -5.893 1.765 2.873 1.00 0.00 O ATOM 32 CB SER A 4 -5.529 4.736 1.921 1.00 0.00 C ATOM 33 OG SER A 4 -5.451 5.785 2.875 1.00 0.00 O ATOM 0 H SER A 4 -3.479 4.619 0.702 1.00 0.00 H new ATOM 0 HA SER A 4 -4.234 3.697 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.317 5.120 0.923 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.538 4.325 1.897 1.00 0.00 H new ATOM 0 HG SER A 4 -6.092 6.488 2.641 1.00 0.00 H new ATOM 39 N ASP A 5 -4.794 1.618 0.979 1.00 0.00 N ATOM 40 CA ASP A 5 -5.351 0.258 0.709 1.00 0.00 C ATOM 41 C ASP A 5 -4.232 -0.781 0.657 1.00 0.00 C ATOM 42 O ASP A 5 -3.065 -0.452 0.742 1.00 0.00 O ATOM 43 CB ASP A 5 -6.071 0.342 -0.645 1.00 0.00 C ATOM 44 CG ASP A 5 -5.423 1.405 -1.538 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.775 2.565 -1.395 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.588 1.042 -2.349 1.00 0.00 O ATOM 0 H ASP A 5 -4.160 1.977 0.265 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.036 -0.048 1.500 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.036 -0.628 -1.142 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.123 0.583 -0.489 1.00 0.00 H new ATOM 51 N PRO A 6 -4.641 -2.011 0.527 1.00 0.00 N ATOM 52 CA PRO A 6 -3.693 -3.139 0.472 1.00 0.00 C ATOM 53 C PRO A 6 -3.227 -3.377 -0.968 1.00 0.00 C ATOM 54 O PRO A 6 -2.738 -4.437 -1.305 1.00 0.00 O ATOM 55 CB PRO A 6 -4.527 -4.310 0.983 1.00 0.00 C ATOM 56 CG PRO A 6 -5.961 -3.944 0.711 1.00 0.00 C ATOM 57 CD PRO A 6 -6.026 -2.465 0.418 1.00 0.00 C ATOM 0 HA PRO A 6 -2.786 -2.977 1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.256 -5.234 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.361 -4.473 2.048 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.345 -4.516 -0.134 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.585 -4.188 1.571 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.429 -2.274 -0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.671 -1.947 1.128 1.00 0.00 H new ATOM 65 N ARG A 7 -3.375 -2.398 -1.817 1.00 0.00 N ATOM 66 CA ARG A 7 -2.940 -2.563 -3.234 1.00 0.00 C ATOM 67 C ARG A 7 -1.677 -1.742 -3.497 1.00 0.00 C ATOM 68 O ARG A 7 -0.950 -1.987 -4.440 1.00 0.00 O ATOM 69 CB ARG A 7 -4.106 -2.027 -4.065 1.00 0.00 C ATOM 70 CG ARG A 7 -5.339 -2.903 -3.839 1.00 0.00 C ATOM 71 CD ARG A 7 -6.416 -2.539 -4.862 1.00 0.00 C ATOM 72 NE ARG A 7 -7.546 -2.002 -4.053 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.500 -1.322 -4.631 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.480 -1.128 -5.922 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.478 -0.839 -3.915 1.00 0.00 N ATOM 0 H ARG A 7 -3.779 -1.489 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.703 -3.599 -3.477 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.323 -0.996 -3.784 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.840 -2.020 -5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.073 -3.956 -3.934 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.720 -2.760 -2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.051 -1.797 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.723 -3.411 -5.440 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.575 -2.166 -3.047 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.718 -1.508 -6.483 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.227 -0.597 -6.369 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.496 -0.993 -2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.224 -0.308 -4.363 1.00 0.00 H new ATOM 89 N CYS A 8 -1.412 -0.764 -2.675 1.00 0.00 N ATOM 90 CA CYS A 8 -0.198 0.077 -2.885 1.00 0.00 C ATOM 91 C CYS A 8 0.617 0.165 -1.592 1.00 0.00 C ATOM 92 O CYS A 8 1.580 0.900 -1.499 1.00 0.00 O ATOM 93 CB CYS A 8 -0.738 1.454 -3.261 1.00 0.00 C ATOM 94 SG CYS A 8 -1.283 1.444 -4.988 1.00 0.00 S ATOM 0 H CYS A 8 -1.982 -0.511 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 8 0.460 -0.333 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.570 1.720 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.034 2.210 -3.117 1.00 0.00 H new ATOM 99 N ARG A 9 0.231 -0.574 -0.593 1.00 0.00 N ATOM 100 CA ARG A 9 0.971 -0.533 0.701 1.00 0.00 C ATOM 101 C ARG A 9 2.299 -1.290 0.591 1.00 0.00 C ATOM 102 O ARG A 9 3.029 -1.418 1.553 1.00 0.00 O ATOM 103 CB ARG A 9 0.045 -1.230 1.696 1.00 0.00 C ATOM 104 CG ARG A 9 -0.139 -2.689 1.276 1.00 0.00 C ATOM 105 CD ARG A 9 -0.659 -3.504 2.463 1.00 0.00 C ATOM 106 NE ARG A 9 -0.463 -4.925 2.062 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.055 -5.884 2.724 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.829 -5.602 3.737 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.875 -7.126 2.368 1.00 0.00 N ATOM 0 H ARG A 9 -0.568 -1.208 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 9 1.217 0.486 1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.466 -1.179 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.920 -0.724 1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.840 -2.753 0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.808 -3.100 0.927 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.109 -3.271 3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.709 -3.290 2.661 1.00 0.00 H new ATOM 0 HE ARG A 9 0.136 -5.151 1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.973 -4.631 4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.290 -6.353 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.273 -7.347 1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.336 -7.876 2.883 1.00 0.00 H new ATOM 123 N TRP A 10 2.620 -1.794 -0.569 1.00 0.00 N ATOM 124 CA TRP A 10 3.901 -2.539 -0.722 1.00 0.00 C ATOM 125 C TRP A 10 5.087 -1.578 -0.611 1.00 0.00 C ATOM 126 O TRP A 10 6.053 -1.844 0.077 1.00 0.00 O ATOM 127 CB TRP A 10 3.839 -3.163 -2.114 1.00 0.00 C ATOM 128 CG TRP A 10 2.596 -3.983 -2.221 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.407 -3.525 -2.665 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.395 -5.385 -1.878 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.485 -4.556 -2.625 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.046 -5.723 -2.144 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.241 -6.386 -1.369 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.555 -7.008 -1.913 1.00 0.00 C ATOM 135 CZ3 TRP A 10 2.751 -7.680 -1.134 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.409 -7.990 -1.406 1.00 0.00 C ATOM 0 H TRP A 10 2.053 -1.723 -1.414 1.00 0.00 H new ATOM 0 HA TRP A 10 4.033 -3.295 0.052 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.844 -2.384 -2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.717 -3.785 -2.288 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.207 -2.517 -2.998 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.489 -4.465 -2.915 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.275 -6.158 -1.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.478 -7.242 -2.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.410 -8.441 -0.742 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.037 -8.987 -1.223 1.00 0.00 H new ATOM 147 N ARG A 11 5.020 -0.462 -1.284 1.00 0.00 N ATOM 148 CA ARG A 11 6.142 0.515 -1.217 1.00 0.00 C ATOM 149 C ARG A 11 5.914 1.514 -0.079 1.00 0.00 C ATOM 150 O ARG A 11 6.837 2.145 0.397 1.00 0.00 O ATOM 151 CB ARG A 11 6.121 1.227 -2.570 1.00 0.00 C ATOM 152 CG ARG A 11 6.130 0.188 -3.691 1.00 0.00 C ATOM 153 CD ARG A 11 7.465 -0.558 -3.680 1.00 0.00 C ATOM 154 NE ARG A 11 7.112 -1.985 -3.912 1.00 0.00 N ATOM 155 CZ ARG A 11 8.046 -2.856 -4.183 1.00 0.00 C ATOM 156 NH1 ARG A 11 9.294 -2.477 -4.260 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.736 -4.109 -4.376 1.00 0.00 N ATOM 0 H ARG A 11 4.237 -0.185 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 11 7.100 0.032 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.234 1.855 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.986 1.884 -2.661 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.307 -0.514 -3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.981 0.675 -4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.132 -0.185 -4.458 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.981 -0.429 -2.729 1.00 0.00 H new ATOM 0 HE ARG A 11 6.138 -2.283 -3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.540 -1.499 -4.108 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.022 -3.159 -4.472 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.763 -4.409 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.467 -4.788 -4.588 1.00 0.00 H new ATOM 171 N CYS A 12 4.694 1.670 0.355 1.00 0.00 N ATOM 172 CA CYS A 12 4.415 2.636 1.458 1.00 0.00 C ATOM 173 C CYS A 12 4.440 1.929 2.814 1.00 0.00 C ATOM 174 O CYS A 12 5.142 2.330 3.721 1.00 0.00 O ATOM 175 CB CYS A 12 3.015 3.176 1.167 1.00 0.00 C ATOM 176 SG CYS A 12 2.426 4.117 2.597 1.00 0.00 S ATOM 0 H CYS A 12 3.879 1.173 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 12 5.162 3.429 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.035 3.812 0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.333 2.353 0.953 1.00 0.00 H new ATOM 181 N ARG A 13 3.675 0.883 2.962 1.00 0.00 N ATOM 182 CA ARG A 13 3.651 0.156 4.262 1.00 0.00 C ATOM 183 C ARG A 13 3.732 -1.356 4.026 1.00 0.00 C ATOM 184 O ARG A 13 4.020 -2.121 4.924 1.00 0.00 O ATOM 185 CB ARG A 13 2.311 0.530 4.895 1.00 0.00 C ATOM 186 CG ARG A 13 2.148 -0.209 6.225 1.00 0.00 C ATOM 187 CD ARG A 13 0.659 -0.386 6.527 1.00 0.00 C ATOM 188 NE ARG A 13 0.339 0.678 7.518 1.00 0.00 N ATOM 189 CZ ARG A 13 -0.891 1.100 7.656 1.00 0.00 C ATOM 190 NH1 ARG A 13 -1.850 0.574 6.942 1.00 0.00 N ATOM 191 NH2 ARG A 13 -1.163 2.044 8.514 1.00 0.00 N ATOM 0 H ARG A 13 3.066 0.500 2.239 1.00 0.00 H new ATOM 0 HA ARG A 13 4.493 0.421 4.901 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.262 1.607 5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.494 0.271 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.639 -1.181 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.629 0.351 7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.058 -0.279 5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.453 -1.377 6.931 1.00 0.00 H new ATOM 0 HE ARG A 13 1.081 1.079 8.091 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.641 -0.168 6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.808 0.905 7.052 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.417 2.452 9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.122 2.374 8.622 1.00 0.00 H new TER 205 ARG A 13