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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -1.674 3.505 -2.348 1.00 0.00 N ATOM 2 CA GLY A 11 -0.682 2.903 -3.258 1.00 0.00 C ATOM 3 C GLY A 11 0.473 2.317 -2.501 1.00 0.00 C ATOM 4 O GLY A 11 0.551 2.462 -1.282 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.159 2.126 -3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.317 3.660 -3.952 1.00 0.00 H new ATOM 10 N PHE A 12 1.372 1.654 -3.204 1.00 0.00 N ATOM 11 CA PHE A 12 2.527 1.050 -2.550 1.00 0.00 C ATOM 12 C PHE A 12 3.744 1.964 -2.605 1.00 0.00 C ATOM 13 O PHE A 12 3.685 3.070 -3.148 1.00 0.00 O ATOM 14 CB PHE A 12 2.853 -0.340 -3.128 1.00 0.00 C ATOM 15 CG PHE A 12 1.884 -1.411 -2.692 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.588 -1.445 -3.182 1.00 0.00 C ATOM 17 CD2 PHE A 12 2.276 -2.383 -1.787 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.294 -2.425 -2.779 1.00 0.00 C ATOM 19 CE2 PHE A 12 1.396 -3.366 -1.381 1.00 0.00 C ATOM 20 CZ PHE A 12 0.109 -3.387 -1.878 1.00 0.00 C ATOM 0 H PHE A 12 1.331 1.519 -4.214 1.00 0.00 H new ATOM 0 HA PHE A 12 2.260 0.914 -1.502 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.854 -0.282 -4.216 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.860 -0.625 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.265 -0.694 -3.888 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.282 -2.372 -1.394 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.301 -2.439 -3.169 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.715 -4.118 -0.675 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.581 -4.155 -1.562 1.00 0.00 H new ATOM 30 N ARG A 13 4.833 1.507 -2.019 1.00 0.00 N ATOM 31 CA ARG A 13 6.064 2.278 -1.965 1.00 0.00 C ATOM 32 C ARG A 13 6.703 2.419 -3.342 1.00 0.00 C ATOM 33 O ARG A 13 6.713 1.478 -4.141 1.00 0.00 O ATOM 34 CB ARG A 13 7.050 1.645 -0.980 1.00 0.00 C ATOM 35 CG ARG A 13 7.397 0.196 -1.291 1.00 0.00 C ATOM 36 CD ARG A 13 8.382 -0.365 -0.284 1.00 0.00 C ATOM 37 NE ARG A 13 9.669 0.329 -0.333 1.00 0.00 N ATOM 38 CZ ARG A 13 10.432 0.576 0.731 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.033 0.204 1.939 1.00 0.00 N ATOM 40 NH2 ARG A 13 11.586 1.209 0.585 1.00 0.00 N ATOM 0 H ARG A 13 4.892 0.594 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 13 5.810 3.279 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.968 2.233 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.629 1.699 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.488 -0.406 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.821 0.129 -2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.963 -0.282 0.719 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.535 -1.427 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 13 10.005 0.645 -1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.139 -0.273 2.056 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.620 0.395 2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.890 1.507 -0.342 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.170 1.398 1.399 1.00 0.00 H new ATOM 54 N SER A 14 7.225 3.596 -3.611 1.00 0.00 N ATOM 55 CA SER A 14 7.879 3.878 -4.871 1.00 0.00 C ATOM 56 C SER A 14 9.393 3.654 -4.742 1.00 0.00 C ATOM 57 O SER A 14 9.937 3.722 -3.639 1.00 0.00 O ATOM 58 CB SER A 14 7.583 5.320 -5.276 1.00 0.00 C ATOM 59 OG SER A 14 6.185 5.582 -5.213 1.00 0.00 O ATOM 0 H SER A 14 7.208 4.384 -2.963 1.00 0.00 H new ATOM 0 HA SER A 14 7.500 3.205 -5.640 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.117 6.005 -4.617 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.947 5.501 -6.287 1.00 0.00 H new ATOM 0 HG SER A 14 6.014 6.511 -5.474 1.00 0.00 H new ATOM 65 N PRO A 15 10.090 3.356 -5.855 1.00 0.00 N ATOM 66 CA PRO A 15 9.485 3.219 -7.180 1.00 0.00 C ATOM 67 C PRO A 15 8.759 1.885 -7.331 1.00 0.00 C ATOM 68 O PRO A 15 9.223 0.854 -6.841 1.00 0.00 O ATOM 69 CB PRO A 15 10.692 3.280 -8.142 1.00 0.00 C ATOM 70 CG PRO A 15 11.869 3.619 -7.285 1.00 0.00 C ATOM 71 CD PRO A 15 11.530 3.139 -5.910 1.00 0.00 C ATOM 0 HA PRO A 15 8.738 3.989 -7.371 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.838 2.327 -8.650 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.540 4.033 -8.915 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.773 3.136 -7.655 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.057 4.693 -7.288 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.789 2.090 -5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.057 3.703 -5.140 1.00 0.00 H new ATOM 79 N CYS A 16 7.629 1.910 -7.998 1.00 0.00 N ATOM 80 CA CYS A 16 6.831 0.725 -8.183 1.00 0.00 C ATOM 81 C CYS A 16 6.443 0.565 -9.675 1.00 0.00 C ATOM 82 O CYS A 16 5.758 1.429 -10.228 1.00 0.00 O ATOM 83 CB CYS A 16 5.575 0.850 -7.316 1.00 0.00 C ATOM 84 SG CYS A 16 4.984 2.579 -7.139 1.00 0.00 S ATOM 0 H CYS A 16 7.240 2.750 -8.426 1.00 0.00 H new ATOM 0 HA CYS A 16 7.400 -0.157 -7.888 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.780 0.244 -7.751 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.782 0.441 -6.327 1.00 0.00 H new ATOM 89 N ALA A 17 6.888 -0.520 -10.333 1.00 0.00 N ATOM 90 CA ALA A 17 6.555 -0.739 -11.727 1.00 0.00 C ATOM 91 C ALA A 17 6.077 -2.170 -11.951 1.00 0.00 C ATOM 92 O ALA A 17 6.526 -3.090 -11.266 1.00 0.00 O ATOM 93 CB ALA A 17 7.756 -0.432 -12.609 1.00 0.00 C ATOM 0 H ALA A 17 7.472 -1.245 -9.916 1.00 0.00 H new ATOM 0 HA ALA A 17 5.742 -0.065 -11.997 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.493 -0.600 -13.653 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.051 0.608 -12.472 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.585 -1.084 -12.334 1.00 0.00 H new ATOM 99 N PRO A 18 5.140 -2.379 -12.891 1.00 0.00 N ATOM 100 CA PRO A 18 4.530 -1.305 -13.654 1.00 0.00 C ATOM 101 C PRO A 18 3.292 -0.741 -12.949 1.00 0.00 C ATOM 102 O PRO A 18 2.719 0.263 -13.376 1.00 0.00 O ATOM 103 CB PRO A 18 4.156 -1.979 -14.971 1.00 0.00 C ATOM 104 CG PRO A 18 3.987 -3.436 -14.648 1.00 0.00 C ATOM 105 CD PRO A 18 4.634 -3.696 -13.301 1.00 0.00 C ATOM 0 HA PRO A 18 5.195 -0.451 -13.783 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.236 -1.559 -15.378 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.933 -1.832 -15.721 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.930 -3.700 -14.620 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.449 -4.053 -15.418 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.915 -4.089 -12.582 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.439 -4.427 -13.379 1.00 0.00 H new ATOM 113 N PHE A 19 2.887 -1.406 -11.876 1.00 0.00 N ATOM 114 CA PHE A 19 1.777 -0.954 -11.050 1.00 0.00 C ATOM 115 C PHE A 19 2.318 -0.587 -9.683 1.00 0.00 C ATOM 116 O PHE A 19 3.494 -0.828 -9.400 1.00 0.00 O ATOM 117 CB PHE A 19 0.697 -2.043 -10.901 1.00 0.00 C ATOM 118 CG PHE A 19 0.380 -2.798 -12.164 1.00 0.00 C ATOM 119 CD1 PHE A 19 0.493 -4.178 -12.204 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.033 -2.130 -13.307 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.203 -4.878 -13.357 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.323 -2.824 -14.466 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.203 -4.200 -14.490 1.00 0.00 C ATOM 0 H PHE A 19 3.318 -2.273 -11.554 1.00 0.00 H new ATOM 0 HA PHE A 19 1.312 -0.093 -11.529 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.021 -2.754 -10.141 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.218 -1.579 -10.533 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.812 -4.713 -11.322 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.129 -1.054 -13.291 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.293 -5.954 -13.374 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.642 -2.292 -15.350 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.427 -4.746 -15.395 1.00 0.00 H new ATOM 133 N CYS A 20 1.489 -0.020 -8.837 1.00 0.00 N ATOM 134 CA CYS A 20 1.932 0.353 -7.524 1.00 0.00 C ATOM 135 C CYS A 20 0.971 -0.169 -6.471 1.00 0.00 C ATOM 136 O CYS A 20 0.266 0.602 -5.810 1.00 0.00 O ATOM 137 CB CYS A 20 2.067 1.866 -7.429 1.00 0.00 C ATOM 138 SG CYS A 20 3.223 2.421 -6.146 1.00 0.00 S ATOM 0 H CYS A 20 0.511 0.190 -9.038 1.00 0.00 H new ATOM 0 HA CYS A 20 2.909 -0.094 -7.342 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.397 2.253 -8.393 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.086 2.297 -7.231 1.00 0.00 H new HETATM 143 N NH2 A 21 0.943 -1.478 -6.310 1.00 0.00 N TER 146 NH2 A 21