USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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+ 175:sc= 0 (180deg=-0.0226) USER MOD Single : A 4 SER OG : rot 63:sc= 0.266 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.753 4.196 -6.456 1.00 0.00 N ATOM 2 CA GLY A 1 1.906 4.925 -5.470 1.00 0.00 C ATOM 3 C GLY A 1 0.633 4.122 -5.196 1.00 0.00 C ATOM 4 O GLY A 1 -0.455 4.661 -5.151 1.00 0.00 O ATOM 0 H1 GLY A 1 3.576 4.781 -6.706 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.078 3.300 -6.039 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.197 3.998 -7.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.459 5.078 -4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.650 5.912 -5.855 1.00 0.00 H new ATOM 8 N CYS A 2 0.760 2.836 -5.014 1.00 0.00 N ATOM 9 CA CYS A 2 -0.440 1.998 -4.746 1.00 0.00 C ATOM 10 C CYS A 2 -0.392 1.442 -3.321 1.00 0.00 C ATOM 11 O CYS A 2 -1.236 0.666 -2.919 1.00 0.00 O ATOM 12 CB CYS A 2 -0.365 0.863 -5.769 1.00 0.00 C ATOM 13 SG CYS A 2 1.249 0.046 -5.665 1.00 0.00 S ATOM 0 H CYS A 2 1.645 2.330 -5.040 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.367 2.565 -4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.160 0.141 -5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.519 1.256 -6.774 1.00 0.00 H new ATOM 18 N CYS A 3 0.587 1.832 -2.552 1.00 0.00 N ATOM 19 CA CYS A 3 0.683 1.323 -1.155 1.00 0.00 C ATOM 20 C CYS A 3 -0.623 1.591 -0.404 1.00 0.00 C ATOM 21 O CYS A 3 -0.908 0.976 0.605 1.00 0.00 O ATOM 22 CB CYS A 3 1.834 2.109 -0.527 1.00 0.00 C ATOM 23 SG CYS A 3 2.839 0.996 0.486 1.00 0.00 S ATOM 0 H CYS A 3 1.324 2.480 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 3 0.855 0.247 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.447 2.563 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.443 2.922 0.085 1.00 0.00 H new ATOM 28 N SER A 4 -1.420 2.504 -0.888 1.00 0.00 N ATOM 29 CA SER A 4 -2.707 2.811 -0.202 1.00 0.00 C ATOM 30 C SER A 4 -3.822 1.902 -0.731 1.00 0.00 C ATOM 31 O SER A 4 -4.987 2.243 -0.686 1.00 0.00 O ATOM 32 CB SER A 4 -2.994 4.274 -0.540 1.00 0.00 C ATOM 33 OG SER A 4 -3.768 4.338 -1.731 1.00 0.00 O ATOM 0 H SER A 4 -1.235 3.051 -1.729 1.00 0.00 H new ATOM 0 HA SER A 4 -2.653 2.645 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.529 4.751 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.059 4.819 -0.670 1.00 0.00 H new ATOM 0 HG SER A 4 -4.630 3.895 -1.585 1.00 0.00 H new ATOM 39 N GLU A 5 -3.472 0.747 -1.229 1.00 0.00 N ATOM 40 CA GLU A 5 -4.511 -0.184 -1.757 1.00 0.00 C ATOM 41 C GLU A 5 -4.388 -1.549 -1.074 1.00 0.00 C ATOM 42 O GLU A 5 -3.385 -1.843 -0.453 1.00 0.00 O ATOM 43 CB GLU A 5 -4.220 -0.300 -3.254 1.00 0.00 C ATOM 44 CG GLU A 5 -4.689 0.973 -3.961 1.00 0.00 C ATOM 45 CD GLU A 5 -6.083 0.748 -4.545 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.177 0.085 -5.566 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.035 1.239 -3.961 1.00 0.00 O ATOM 0 H GLU A 5 -2.512 0.408 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.523 0.175 -1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.153 -0.449 -3.418 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.730 -1.169 -3.669 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.708 1.806 -3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.990 1.240 -4.753 1.00 0.00 H new ATOM 54 N PRO A 6 -5.419 -2.338 -1.206 1.00 0.00 N ATOM 55 CA PRO A 6 -5.432 -3.686 -0.587 1.00 0.00 C ATOM 56 C PRO A 6 -4.515 -4.641 -1.353 1.00 0.00 C ATOM 57 O PRO A 6 -3.767 -5.400 -0.770 1.00 0.00 O ATOM 58 CB PRO A 6 -6.891 -4.118 -0.703 1.00 0.00 C ATOM 59 CG PRO A 6 -7.437 -3.341 -1.858 1.00 0.00 C ATOM 60 CD PRO A 6 -6.658 -2.052 -1.939 1.00 0.00 C ATOM 0 HA PRO A 6 -5.072 -3.687 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.972 -5.191 -0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.440 -3.901 0.213 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.339 -3.908 -2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.499 -3.140 -1.718 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.455 -1.773 -2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.207 -1.225 -1.488 1.00 0.00 H new ATOM 68 N ARG A 7 -4.566 -4.611 -2.655 1.00 0.00 N ATOM 69 CA ARG A 7 -3.698 -5.516 -3.457 1.00 0.00 C ATOM 70 C ARG A 7 -2.231 -5.081 -3.340 1.00 0.00 C ATOM 71 O ARG A 7 -1.406 -5.793 -2.804 1.00 0.00 O ATOM 72 CB ARG A 7 -4.204 -5.356 -4.891 1.00 0.00 C ATOM 73 CG ARG A 7 -3.235 -6.021 -5.866 1.00 0.00 C ATOM 74 CD ARG A 7 -3.677 -7.463 -6.122 1.00 0.00 C ATOM 75 NE ARG A 7 -2.452 -8.282 -5.901 1.00 0.00 N ATOM 76 CZ ARG A 7 -1.513 -8.316 -6.809 1.00 0.00 C ATOM 77 NH1 ARG A 7 -1.645 -7.637 -7.917 1.00 0.00 N ATOM 78 NH2 ARG A 7 -0.440 -9.032 -6.608 1.00 0.00 N ATOM 0 H ARG A 7 -5.173 -3.998 -3.199 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.742 -6.552 -3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.193 -5.803 -4.988 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.307 -4.298 -5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.208 -5.466 -6.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.224 -6.006 -5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.477 -7.758 -5.443 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.057 -7.586 -7.136 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.346 -8.817 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.483 -7.078 -8.076 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.910 -7.666 -8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.336 -9.563 -5.744 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.294 -9.060 -7.315 1.00 0.00 H new ATOM 92 N CYS A 8 -1.903 -3.921 -3.839 1.00 0.00 N ATOM 93 CA CYS A 8 -0.490 -3.444 -3.757 1.00 0.00 C ATOM 94 C CYS A 8 -0.037 -3.370 -2.296 1.00 0.00 C ATOM 95 O CYS A 8 -0.505 -2.547 -1.534 1.00 0.00 O ATOM 96 CB CYS A 8 -0.508 -2.049 -4.382 1.00 0.00 C ATOM 97 SG CYS A 8 0.806 -1.924 -5.619 1.00 0.00 S ATOM 0 H CYS A 8 -2.551 -3.282 -4.300 1.00 0.00 H new ATOM 0 HA CYS A 8 0.201 -4.114 -4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.477 -1.859 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.369 -1.292 -3.611 1.00 0.00 H new ATOM 102 N ARG A 9 0.870 -4.221 -1.900 1.00 0.00 N ATOM 103 CA ARG A 9 1.349 -4.193 -0.486 1.00 0.00 C ATOM 104 C ARG A 9 2.697 -3.468 -0.387 1.00 0.00 C ATOM 105 O ARG A 9 2.931 -2.476 -1.049 1.00 0.00 O ATOM 106 CB ARG A 9 1.494 -5.664 -0.087 1.00 0.00 C ATOM 107 CG ARG A 9 2.673 -6.289 -0.838 1.00 0.00 C ATOM 108 CD ARG A 9 2.486 -7.808 -0.919 1.00 0.00 C ATOM 109 NE ARG A 9 1.994 -8.214 0.429 1.00 0.00 N ATOM 110 CZ ARG A 9 1.532 -9.420 0.625 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.516 -10.284 -0.356 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.086 -9.764 1.803 1.00 0.00 N ATOM 0 H ARG A 9 1.300 -4.933 -2.491 1.00 0.00 H new ATOM 0 HA ARG A 9 0.661 -3.659 0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.651 -5.745 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.576 -6.205 -0.317 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.743 -5.867 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.607 -6.054 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.770 -8.076 -1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.423 -8.308 -1.163 1.00 0.00 H new ATOM 0 HE ARG A 9 2.018 -7.548 1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.865 -10.017 -1.277 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.155 -11.225 -0.201 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.098 -9.091 2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.725 -10.706 1.957 1.00 0.00 H new ATOM 126 N TYR A 10 3.580 -3.953 0.446 1.00 0.00 N ATOM 127 CA TYR A 10 4.912 -3.297 0.605 1.00 0.00 C ATOM 128 C TYR A 10 5.595 -3.096 -0.754 1.00 0.00 C ATOM 129 O TYR A 10 6.521 -2.320 -0.880 1.00 0.00 O ATOM 130 CB TYR A 10 5.722 -4.262 1.470 1.00 0.00 C ATOM 131 CG TYR A 10 5.262 -4.159 2.901 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.187 -4.935 3.346 1.00 0.00 C ATOM 133 CD2 TYR A 10 5.912 -3.290 3.783 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.760 -4.841 4.675 1.00 0.00 C ATOM 135 CE2 TYR A 10 5.485 -3.194 5.111 1.00 0.00 C ATOM 136 CZ TYR A 10 4.409 -3.970 5.558 1.00 0.00 C ATOM 137 OH TYR A 10 3.987 -3.876 6.869 1.00 0.00 O ATOM 0 H TYR A 10 3.435 -4.779 1.026 1.00 0.00 H new ATOM 0 HA TYR A 10 4.824 -2.308 1.054 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.598 -5.283 1.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.784 -4.026 1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.687 -5.607 2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.744 -2.693 3.439 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.930 -5.440 5.019 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.985 -2.521 5.792 1.00 0.00 H new ATOM 0 HH TYR A 10 4.545 -3.227 7.347 1.00 0.00 H new ATOM 147 N ARG A 11 5.151 -3.785 -1.770 1.00 0.00 N ATOM 148 CA ARG A 11 5.783 -3.627 -3.114 1.00 0.00 C ATOM 149 C ARG A 11 5.781 -2.156 -3.545 1.00 0.00 C ATOM 150 O ARG A 11 6.467 -1.774 -4.473 1.00 0.00 O ATOM 151 CB ARG A 11 4.918 -4.463 -4.058 1.00 0.00 C ATOM 152 CG ARG A 11 5.635 -5.778 -4.374 1.00 0.00 C ATOM 153 CD ARG A 11 5.617 -6.680 -3.138 1.00 0.00 C ATOM 154 NE ARG A 11 6.630 -6.091 -2.217 1.00 0.00 N ATOM 155 CZ ARG A 11 7.904 -6.190 -2.492 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.296 -6.795 -3.581 1.00 0.00 N ATOM 157 NH2 ARG A 11 8.788 -5.679 -1.677 1.00 0.00 N ATOM 0 H ARG A 11 4.379 -4.450 -1.729 1.00 0.00 H new ATOM 0 HA ARG A 11 6.824 -3.950 -3.115 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.950 -4.665 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.726 -3.911 -4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.147 -6.279 -5.210 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.663 -5.580 -4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.629 -6.700 -2.678 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.869 -7.709 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 11 6.328 -5.609 -1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.607 -7.192 -4.220 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.291 -6.870 -3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.484 -5.204 -0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.783 -5.755 -1.890 1.00 0.00 H new ATOM 171 N CYS A 12 5.013 -1.329 -2.886 1.00 0.00 N ATOM 172 CA CYS A 12 4.966 0.116 -3.257 1.00 0.00 C ATOM 173 C CYS A 12 6.323 0.782 -3.001 1.00 0.00 C ATOM 174 O CYS A 12 6.424 1.734 -2.254 1.00 0.00 O ATOM 175 CB CYS A 12 3.900 0.715 -2.339 1.00 0.00 C ATOM 176 SG CYS A 12 4.492 0.668 -0.628 1.00 0.00 S ATOM 0 H CYS A 12 4.414 -1.593 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 12 4.738 0.263 -4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.685 1.742 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.969 0.156 -2.430 1.00 0.00 H new ATOM 181 N ARG A 13 7.365 0.291 -3.614 1.00 0.00 N ATOM 182 CA ARG A 13 8.710 0.898 -3.399 1.00 0.00 C ATOM 183 C ARG A 13 9.545 0.803 -4.679 1.00 0.00 C ATOM 184 O ARG A 13 10.354 -0.090 -4.839 1.00 0.00 O ATOM 185 CB ARG A 13 9.342 0.067 -2.281 1.00 0.00 C ATOM 186 CG ARG A 13 8.849 0.575 -0.925 1.00 0.00 C ATOM 187 CD ARG A 13 9.083 -0.498 0.142 1.00 0.00 C ATOM 188 NE ARG A 13 9.218 0.260 1.416 1.00 0.00 N ATOM 189 CZ ARG A 13 10.297 0.956 1.654 1.00 0.00 C ATOM 190 NH1 ARG A 13 11.265 0.985 0.777 1.00 0.00 N ATOM 191 NH2 ARG A 13 10.409 1.625 2.769 1.00 0.00 N ATOM 0 H ARG A 13 7.344 -0.503 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 13 8.651 1.955 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.082 -0.984 -2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.429 0.135 -2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.375 1.491 -0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.789 0.821 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.251 -1.201 0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.981 -1.079 -0.070 1.00 0.00 H new ATOM 0 HE ARG A 13 8.466 0.236 2.105 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.179 0.463 -0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.107 1.529 0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.654 1.604 3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.252 2.169 2.955 1.00 0.00 H new TER 205 ARG A 13