USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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= 0.0251 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 0.337 1.574 -0.843 1.00 0.00 N ATOM 2 CA GLY A 11 1.201 2.073 -1.927 1.00 0.00 C ATOM 3 C GLY A 11 0.694 1.656 -3.284 1.00 0.00 C ATOM 4 O GLY A 11 -0.096 0.723 -3.392 1.00 0.00 O ATOM 0 HA2 GLY A 11 1.255 3.161 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.214 1.697 -1.786 1.00 0.00 H new ATOM 10 N PHE A 12 1.151 2.337 -4.319 1.00 0.00 N ATOM 11 CA PHE A 12 0.739 2.043 -5.682 1.00 0.00 C ATOM 12 C PHE A 12 1.782 1.200 -6.373 1.00 0.00 C ATOM 13 O PHE A 12 2.985 1.393 -6.167 1.00 0.00 O ATOM 14 CB PHE A 12 0.465 3.336 -6.459 1.00 0.00 C ATOM 15 CG PHE A 12 -0.884 3.916 -6.156 1.00 0.00 C ATOM 16 CD1 PHE A 12 -1.191 4.364 -4.882 1.00 0.00 C ATOM 17 CD2 PHE A 12 -1.858 3.985 -7.137 1.00 0.00 C ATOM 18 CE1 PHE A 12 -2.441 4.866 -4.589 1.00 0.00 C ATOM 19 CE2 PHE A 12 -3.111 4.492 -6.852 1.00 0.00 C ATOM 20 CZ PHE A 12 -3.402 4.930 -5.575 1.00 0.00 C ATOM 0 H PHE A 12 1.816 3.107 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.191 1.475 -5.650 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.234 4.070 -6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.539 3.136 -7.528 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.440 4.319 -4.107 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.636 3.639 -8.136 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.667 5.208 -3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.862 4.546 -7.627 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.382 5.323 -5.349 1.00 0.00 H new ATOM 30 N ARG A 13 1.329 0.275 -7.197 1.00 0.00 N ATOM 31 CA ARG A 13 2.221 -0.679 -7.842 1.00 0.00 C ATOM 32 C ARG A 13 1.445 -1.498 -8.871 1.00 0.00 C ATOM 33 O ARG A 13 0.230 -1.399 -8.933 1.00 0.00 O ATOM 34 CB ARG A 13 2.934 -1.622 -6.818 1.00 0.00 C ATOM 35 CG ARG A 13 2.017 -2.585 -6.024 1.00 0.00 C ATOM 36 CD ARG A 13 1.575 -2.011 -4.656 1.00 0.00 C ATOM 37 NE ARG A 13 0.497 -2.796 -4.033 1.00 0.00 N ATOM 38 CZ ARG A 13 0.163 -2.724 -2.746 1.00 0.00 C ATOM 39 NH1 ARG A 13 0.852 -1.947 -1.920 1.00 0.00 N ATOM 40 NH2 ARG A 13 -0.857 -3.434 -2.283 1.00 0.00 N ATOM 0 H ARG A 13 0.345 0.161 -7.439 1.00 0.00 H new ATOM 0 HA ARG A 13 3.004 -0.108 -8.341 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.672 -2.217 -7.356 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.481 -1.004 -6.106 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.133 -2.809 -6.620 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.541 -3.527 -5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.433 -1.982 -3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.240 -0.982 -4.789 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.029 -3.438 -4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.640 -1.403 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.593 -1.894 -0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.387 -4.036 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.112 -3.378 -1.297 1.00 0.00 H new ATOM 54 N SER A 14 2.128 -2.306 -9.666 1.00 0.00 N ATOM 55 CA SER A 14 1.446 -3.096 -10.655 1.00 0.00 C ATOM 56 C SER A 14 1.245 -4.527 -10.163 1.00 0.00 C ATOM 57 O SER A 14 2.157 -5.124 -9.575 1.00 0.00 O ATOM 58 CB SER A 14 2.219 -3.072 -11.973 1.00 0.00 C ATOM 59 OG SER A 14 3.621 -3.049 -11.743 1.00 0.00 O ATOM 0 H SER A 14 3.141 -2.425 -9.640 1.00 0.00 H new ATOM 0 HA SER A 14 0.460 -2.664 -10.827 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.959 -3.948 -12.567 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.928 -2.196 -12.553 1.00 0.00 H new ATOM 0 HG SER A 14 4.093 -3.036 -12.602 1.00 0.00 H new ATOM 65 N PRO A 15 0.042 -5.094 -10.374 1.00 0.00 N ATOM 66 CA PRO A 15 -1.068 -4.400 -11.025 1.00 0.00 C ATOM 67 C PRO A 15 -2.013 -3.695 -10.033 1.00 0.00 C ATOM 68 O PRO A 15 -2.724 -2.760 -10.402 1.00 0.00 O ATOM 69 CB PRO A 15 -1.800 -5.542 -11.728 1.00 0.00 C ATOM 70 CG PRO A 15 -1.545 -6.760 -10.882 1.00 0.00 C ATOM 71 CD PRO A 15 -0.313 -6.479 -10.036 1.00 0.00 C ATOM 0 HA PRO A 15 -0.720 -3.602 -11.681 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.867 -5.335 -11.807 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.427 -5.683 -12.742 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.405 -6.973 -10.248 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.387 -7.637 -11.510 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.526 -6.588 -8.973 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.498 -7.168 -10.271 1.00 0.00 H new ATOM 79 N CYS A 16 -1.996 -4.120 -8.778 1.00 0.00 N ATOM 80 CA CYS A 16 -2.942 -3.573 -7.791 1.00 0.00 C ATOM 81 C CYS A 16 -2.216 -2.876 -6.647 1.00 0.00 C ATOM 82 O CYS A 16 -1.280 -3.438 -6.071 1.00 0.00 O ATOM 83 CB CYS A 16 -3.862 -4.680 -7.206 1.00 0.00 C ATOM 84 SG CYS A 16 -4.214 -6.076 -8.337 1.00 0.00 S ATOM 0 H CYS A 16 -1.356 -4.826 -8.415 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.554 -2.845 -8.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.400 -5.074 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.807 -4.226 -6.909 1.00 0.00 H new ATOM 89 N PRO A 17 -2.621 -1.632 -6.296 1.00 0.00 N ATOM 90 CA PRO A 17 -3.668 -0.872 -7.000 1.00 0.00 C ATOM 91 C PRO A 17 -3.063 0.075 -8.062 1.00 0.00 C ATOM 92 O PRO A 17 -1.843 0.196 -8.157 1.00 0.00 O ATOM 93 CB PRO A 17 -4.258 -0.058 -5.851 1.00 0.00 C ATOM 94 CG PRO A 17 -3.078 0.283 -5.013 1.00 0.00 C ATOM 95 CD PRO A 17 -2.116 -0.882 -5.133 1.00 0.00 C ATOM 0 HA PRO A 17 -4.379 -1.497 -7.540 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.763 0.837 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.994 -0.634 -5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.613 1.207 -5.355 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.371 0.439 -3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.092 -0.542 -5.289 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.114 -1.494 -4.231 1.00 0.00 H new ATOM 103 N PRO A 18 -3.901 0.791 -8.852 1.00 0.00 N ATOM 104 CA PRO A 18 -5.353 0.728 -8.784 1.00 0.00 C ATOM 105 C PRO A 18 -5.972 -0.104 -9.917 1.00 0.00 C ATOM 106 O PRO A 18 -7.193 -0.114 -10.092 1.00 0.00 O ATOM 107 CB PRO A 18 -5.714 2.194 -8.971 1.00 0.00 C ATOM 108 CG PRO A 18 -4.694 2.700 -9.959 1.00 0.00 C ATOM 109 CD PRO A 18 -3.477 1.790 -9.844 1.00 0.00 C ATOM 0 HA PRO A 18 -5.714 0.259 -7.869 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.729 2.309 -9.351 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.662 2.741 -8.029 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.096 2.682 -10.972 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.425 3.734 -9.741 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.227 1.329 -10.799 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.594 2.337 -9.513 1.00 0.00 H new ATOM 117 N PHE A 19 -5.140 -0.793 -10.677 1.00 0.00 N ATOM 118 CA PHE A 19 -5.624 -1.585 -11.798 1.00 0.00 C ATOM 119 C PHE A 19 -5.838 -3.023 -11.370 1.00 0.00 C ATOM 120 O PHE A 19 -4.986 -3.884 -11.596 1.00 0.00 O ATOM 121 CB PHE A 19 -4.637 -1.522 -12.968 1.00 0.00 C ATOM 122 CG PHE A 19 -4.266 -0.122 -13.364 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.006 0.378 -13.083 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.178 0.693 -14.009 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.663 1.667 -13.436 1.00 0.00 C ATOM 126 CE2 PHE A 19 -4.841 1.983 -14.367 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.583 2.470 -14.079 1.00 0.00 C ATOM 0 H PHE A 19 -4.130 -0.822 -10.541 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.577 -1.170 -12.127 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.732 -2.067 -12.699 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.072 -2.031 -13.828 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.283 -0.248 -12.582 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.165 0.316 -14.235 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.677 2.046 -13.210 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.561 2.610 -14.872 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.318 3.480 -14.357 1.00 0.00 H new ATOM 137 N CYS A 20 -6.964 -3.287 -10.745 1.00 0.00 N ATOM 138 CA CYS A 20 -7.222 -4.613 -10.245 1.00 0.00 C ATOM 139 C CYS A 20 -8.689 -4.978 -10.432 1.00 0.00 C ATOM 140 O CYS A 20 -9.479 -4.927 -9.489 1.00 0.00 O ATOM 141 CB CYS A 20 -6.841 -4.674 -8.771 1.00 0.00 C ATOM 142 SG CYS A 20 -6.231 -6.293 -8.219 1.00 0.00 S ATOM 0 H CYS A 20 -7.706 -2.608 -10.574 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.623 -5.332 -10.803 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.074 -3.925 -8.575 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.711 -4.404 -8.172 1.00 0.00 H new HETATM 147 N NH2 A 21 -9.055 -5.333 -11.650 1.00 0.00 N TER 150 NH2 A 21