USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 14 SER OG : rot -33:sc= 0.583 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -1.463 1.313 -2.354 1.00 0.00 N ATOM 2 CA GLY A 11 -0.296 1.648 -3.189 1.00 0.00 C ATOM 3 C GLY A 11 0.997 1.252 -2.523 1.00 0.00 C ATOM 4 O GLY A 11 1.029 1.017 -1.312 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.380 1.143 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.288 2.719 -3.391 1.00 0.00 H new ATOM 10 N PHE A 12 2.063 1.157 -3.298 1.00 0.00 N ATOM 11 CA PHE A 12 3.370 0.817 -2.742 1.00 0.00 C ATOM 12 C PHE A 12 4.312 2.013 -2.804 1.00 0.00 C ATOM 13 O PHE A 12 3.946 3.076 -3.312 1.00 0.00 O ATOM 14 CB PHE A 12 3.991 -0.397 -3.454 1.00 0.00 C ATOM 15 CG PHE A 12 3.272 -1.695 -3.177 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.174 -2.087 -3.933 1.00 0.00 C ATOM 17 CD2 PHE A 12 3.699 -2.525 -2.153 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.524 -3.276 -3.669 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.052 -3.714 -1.887 1.00 0.00 C ATOM 20 CZ PHE A 12 1.964 -4.090 -2.645 1.00 0.00 C ATOM 0 H PHE A 12 2.055 1.308 -4.307 1.00 0.00 H new ATOM 0 HA PHE A 12 3.220 0.547 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.993 -0.215 -4.529 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.032 -0.495 -3.145 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.825 -1.455 -4.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.551 -2.237 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.671 -3.569 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.398 -4.350 -1.085 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.456 -5.020 -2.438 1.00 0.00 H new ATOM 30 N ARG A 13 5.512 1.846 -2.283 1.00 0.00 N ATOM 31 CA ARG A 13 6.493 2.920 -2.294 1.00 0.00 C ATOM 32 C ARG A 13 7.241 2.936 -3.618 1.00 0.00 C ATOM 33 O ARG A 13 7.735 1.902 -4.076 1.00 0.00 O ATOM 34 CB ARG A 13 7.483 2.775 -1.130 1.00 0.00 C ATOM 35 CG ARG A 13 6.822 2.663 0.238 1.00 0.00 C ATOM 36 CD ARG A 13 5.965 3.882 0.553 1.00 0.00 C ATOM 37 NE ARG A 13 5.314 3.763 1.859 1.00 0.00 N ATOM 38 CZ ARG A 13 4.392 4.609 2.328 1.00 0.00 C ATOM 39 NH1 ARG A 13 4.003 5.644 1.595 1.00 0.00 N ATOM 40 NH2 ARG A 13 3.855 4.412 3.529 1.00 0.00 N ATOM 0 H ARG A 13 5.833 0.981 -1.848 1.00 0.00 H new ATOM 0 HA ARG A 13 5.962 3.864 -2.174 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.098 1.891 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.154 3.634 -1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.204 1.766 0.271 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.589 2.550 1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.586 4.778 0.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.208 4.004 -0.221 1.00 0.00 H new ATOM 0 HE ARG A 13 5.583 2.979 2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.408 5.796 0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.299 6.288 1.955 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.147 3.614 4.094 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.151 5.059 3.885 1.00 0.00 H new ATOM 54 N SER A 14 7.310 4.100 -4.235 1.00 0.00 N ATOM 55 CA SER A 14 7.999 4.257 -5.503 1.00 0.00 C ATOM 56 C SER A 14 9.521 4.283 -5.288 1.00 0.00 C ATOM 57 O SER A 14 9.989 4.617 -4.191 1.00 0.00 O ATOM 58 CB SER A 14 7.525 5.540 -6.187 1.00 0.00 C ATOM 59 OG SER A 14 6.108 5.538 -6.330 1.00 0.00 O ATOM 0 H SER A 14 6.893 4.959 -3.875 1.00 0.00 H new ATOM 0 HA SER A 14 7.766 3.408 -6.146 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.836 6.406 -5.603 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.995 5.631 -7.166 1.00 0.00 H new ATOM 0 HG SER A 14 5.795 4.620 -6.471 1.00 0.00 H new ATOM 65 N PRO A 15 10.321 3.931 -6.316 1.00 0.00 N ATOM 66 CA PRO A 15 9.817 3.535 -7.640 1.00 0.00 C ATOM 67 C PRO A 15 9.217 2.119 -7.648 1.00 0.00 C ATOM 68 O PRO A 15 9.862 1.151 -7.237 1.00 0.00 O ATOM 69 CB PRO A 15 11.067 3.589 -8.522 1.00 0.00 C ATOM 70 CG PRO A 15 12.201 3.332 -7.592 1.00 0.00 C ATOM 71 CD PRO A 15 11.797 3.900 -6.258 1.00 0.00 C ATOM 0 HA PRO A 15 9.008 4.184 -7.975 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.026 2.839 -9.312 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.166 4.560 -9.008 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.404 2.264 -7.513 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.114 3.804 -7.954 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.151 3.279 -5.436 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.212 4.897 -6.106 1.00 0.00 H new ATOM 79 N CYS A 16 7.983 2.012 -8.097 1.00 0.00 N ATOM 80 CA CYS A 16 7.304 0.737 -8.183 1.00 0.00 C ATOM 81 C CYS A 16 6.670 0.577 -9.587 1.00 0.00 C ATOM 82 O CYS A 16 5.822 1.382 -9.969 1.00 0.00 O ATOM 83 CB CYS A 16 6.224 0.671 -7.098 1.00 0.00 C ATOM 84 SG CYS A 16 5.395 2.269 -6.787 1.00 0.00 S ATOM 0 H CYS A 16 7.424 2.805 -8.412 1.00 0.00 H new ATOM 0 HA CYS A 16 8.016 -0.074 -8.030 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.475 -0.066 -7.388 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.675 0.319 -6.170 1.00 0.00 H new ATOM 89 N ALA A 17 7.089 -0.442 -10.362 1.00 0.00 N ATOM 90 CA ALA A 17 6.563 -0.632 -11.700 1.00 0.00 C ATOM 91 C ALA A 17 6.153 -2.082 -11.921 1.00 0.00 C ATOM 92 O ALA A 17 6.689 -2.984 -11.285 1.00 0.00 O ATOM 93 CB ALA A 17 7.599 -0.213 -12.730 1.00 0.00 C ATOM 0 H ALA A 17 7.783 -1.132 -10.076 1.00 0.00 H new ATOM 0 HA ALA A 17 5.676 -0.008 -11.814 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.196 -0.359 -13.732 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.848 0.839 -12.589 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.498 -0.818 -12.609 1.00 0.00 H new ATOM 99 N PRO A 18 5.175 -2.324 -12.803 1.00 0.00 N ATOM 100 CA PRO A 18 4.451 -1.258 -13.482 1.00 0.00 C ATOM 101 C PRO A 18 3.361 -0.652 -12.592 1.00 0.00 C ATOM 102 O PRO A 18 3.306 0.565 -12.406 1.00 0.00 O ATOM 103 CB PRO A 18 3.846 -1.951 -14.700 1.00 0.00 C ATOM 104 CG PRO A 18 3.721 -3.390 -14.317 1.00 0.00 C ATOM 105 CD PRO A 18 4.747 -3.664 -13.243 1.00 0.00 C ATOM 0 HA PRO A 18 5.098 -0.421 -13.746 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.874 -1.526 -14.952 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.483 -1.832 -15.576 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.717 -3.604 -13.951 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.889 -4.033 -15.181 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.319 -4.236 -12.420 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.585 -4.243 -13.631 1.00 0.00 H new ATOM 113 N PHE A 19 2.510 -1.500 -12.031 1.00 0.00 N ATOM 114 CA PHE A 19 1.462 -1.033 -11.143 1.00 0.00 C ATOM 115 C PHE A 19 1.996 -0.951 -9.733 1.00 0.00 C ATOM 116 O PHE A 19 2.938 -1.666 -9.375 1.00 0.00 O ATOM 117 CB PHE A 19 0.219 -1.937 -11.212 1.00 0.00 C ATOM 118 CG PHE A 19 -0.140 -2.350 -12.611 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.383 -3.674 -12.915 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.207 -1.410 -13.630 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.684 -4.056 -14.206 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.512 -1.786 -14.920 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.747 -3.112 -15.209 1.00 0.00 C ATOM 0 H PHE A 19 2.527 -2.510 -12.176 1.00 0.00 H new ATOM 0 HA PHE A 19 1.150 -0.039 -11.465 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.394 -2.829 -10.611 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.627 -1.414 -10.767 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.337 -4.419 -12.134 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.018 -0.370 -13.409 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.871 -5.096 -14.431 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.567 -1.043 -15.702 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.980 -3.412 -16.220 1.00 0.00 H new ATOM 133 N CYS A 20 1.419 -0.085 -8.938 1.00 0.00 N ATOM 134 CA CYS A 20 1.891 0.128 -7.606 1.00 0.00 C ATOM 135 C CYS A 20 0.734 0.068 -6.623 1.00 0.00 C ATOM 136 O CYS A 20 0.276 1.091 -6.123 1.00 0.00 O ATOM 137 CB CYS A 20 2.587 1.481 -7.541 1.00 0.00 C ATOM 138 SG CYS A 20 3.581 1.750 -6.055 1.00 0.00 S ATOM 0 H CYS A 20 0.615 0.485 -9.200 1.00 0.00 H new ATOM 0 HA CYS A 20 2.600 -0.654 -7.335 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.230 1.586 -8.415 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.833 2.265 -7.604 1.00 0.00 H new HETATM 143 N NH2 A 21 0.259 -1.130 -6.351 1.00 0.00 N TER 146 NH2 A 21