USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 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 ARG N :NH3+ 132:sc= 0.0263 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl 159:sc= -0.215 (180deg=-0.833) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0191 (180deg=-0.233) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.0315 (180deg=-0.243) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.915 3.923 6.301 1.00 0.00 N ATOM 2 CA ARG A 1 -4.341 2.892 5.321 1.00 0.00 C ATOM 3 C ARG A 1 -5.757 3.159 4.821 1.00 0.00 C ATOM 4 O ARG A 1 -6.601 3.668 5.560 1.00 0.00 O ATOM 5 CB ARG A 1 -4.262 1.517 5.988 1.00 0.00 C ATOM 6 CG ARG A 1 -4.639 0.371 5.062 1.00 0.00 C ATOM 7 CD ARG A 1 -4.483 -0.978 5.746 1.00 0.00 C ATOM 8 NE ARG A 1 -4.859 -2.082 4.869 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.797 -3.363 5.223 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.369 -3.702 6.432 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.161 -4.307 4.367 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.503 3.459 7.136 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.204 4.544 5.864 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.739 4.489 6.590 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.677 2.925 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.248 1.358 6.356 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.921 1.504 6.856 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.670 0.494 4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.012 0.402 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.449 -1.105 6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.100 -1.002 6.644 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.189 -1.859 3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.086 -2.979 7.094 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.323 -4.685 6.700 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.489 -4.052 3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.113 -5.289 4.640 1.00 0.00 H new ATOM 27 N ARG A 2 -6.007 2.817 3.561 1.00 0.00 N ATOM 28 CA ARG A 2 -7.318 3.024 2.955 1.00 0.00 C ATOM 29 C ARG A 2 -7.495 2.157 1.710 1.00 0.00 C ATOM 30 O ARG A 2 -8.132 2.569 0.740 1.00 0.00 O ATOM 31 CB ARG A 2 -7.509 4.504 2.602 1.00 0.00 C ATOM 32 CG ARG A 2 -6.237 5.199 2.129 1.00 0.00 C ATOM 33 CD ARG A 2 -5.658 4.562 0.874 1.00 0.00 C ATOM 34 NE ARG A 2 -6.592 4.598 -0.250 1.00 0.00 N ATOM 35 CZ ARG A 2 -7.067 5.721 -0.787 1.00 0.00 C ATOM 36 NH1 ARG A 2 -6.685 6.901 -0.319 1.00 0.00 N ATOM 37 NH2 ARG A 2 -7.921 5.662 -1.800 1.00 0.00 N ATOM 0 H ARG A 2 -5.318 2.395 2.939 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.076 2.730 3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.267 4.586 1.823 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.893 5.029 3.477 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.452 6.250 1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.493 5.169 2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.740 5.080 0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.388 3.527 1.086 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.899 3.710 -0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.024 6.953 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.052 7.757 -0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.214 4.757 -2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.285 6.522 -2.211 1.00 0.00 H new ATOM 51 N TRP A 3 -6.930 0.954 1.753 1.00 0.00 N ATOM 52 CA TRP A 3 -7.021 0.019 0.637 1.00 0.00 C ATOM 53 C TRP A 3 -6.379 -1.326 0.991 1.00 0.00 C ATOM 54 O TRP A 3 -6.702 -1.921 2.020 1.00 0.00 O ATOM 55 CB TRP A 3 -6.376 0.612 -0.624 1.00 0.00 C ATOM 56 CG TRP A 3 -4.995 1.147 -0.425 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.210 1.036 0.685 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.223 1.852 -1.396 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.003 1.650 0.470 1.00 0.00 N ATOM 60 CE2 TRP A 3 -2.987 2.154 -0.804 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.460 2.261 -2.711 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -1.992 2.844 -1.479 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.468 2.948 -3.382 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.246 3.232 -2.765 1.00 0.00 C ATOM 0 H TRP A 3 -6.402 0.603 2.552 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.077 -0.156 0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.346 -0.157 -1.396 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.012 1.415 -0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.497 0.538 1.599 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.243 1.720 1.147 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.402 2.044 -3.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.048 3.068 -1.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.639 3.271 -4.398 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.487 3.769 -3.315 1.00 0.00 H new ATOM 75 N GLN A 4 -5.478 -1.803 0.135 1.00 0.00 N ATOM 76 CA GLN A 4 -4.805 -3.078 0.359 1.00 0.00 C ATOM 77 C GLN A 4 -3.548 -3.188 -0.500 1.00 0.00 C ATOM 78 O GLN A 4 -3.369 -4.150 -1.246 1.00 0.00 O ATOM 79 CB GLN A 4 -5.760 -4.230 0.049 1.00 0.00 C ATOM 80 CG GLN A 4 -6.388 -4.132 -1.329 1.00 0.00 C ATOM 81 CD GLN A 4 -7.330 -5.282 -1.626 1.00 0.00 C ATOM 82 OE1 GLN A 4 -6.929 -6.446 -1.618 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.591 -4.962 -1.890 1.00 0.00 N ATOM 0 H GLN A 4 -5.198 -1.324 -0.721 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.506 -3.133 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.219 -5.173 0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.549 -4.251 0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.933 -3.191 -1.409 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.600 -4.109 -2.082 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.881 -3.984 -1.886 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.270 -5.694 -2.097 1.00 0.00 H new ATOM 92 N TRP A 5 -2.682 -2.185 -0.384 1.00 0.00 N ATOM 93 CA TRP A 5 -1.431 -2.139 -1.136 1.00 0.00 C ATOM 94 C TRP A 5 -0.519 -3.317 -0.769 1.00 0.00 C ATOM 95 O TRP A 5 -0.992 -4.414 -0.476 1.00 0.00 O ATOM 96 CB TRP A 5 -0.720 -0.812 -0.853 1.00 0.00 C ATOM 97 CG TRP A 5 -0.381 -0.617 0.596 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.256 -0.534 1.641 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.927 -0.472 1.157 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.571 -0.353 2.818 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.773 -0.311 2.547 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.215 -0.466 0.618 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.860 -0.146 3.402 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.291 -0.303 1.466 1.00 0.00 C ATOM 105 CH2 TRP A 5 3.110 -0.145 2.844 1.00 0.00 C ATOM 0 H TRP A 5 -2.826 -1.384 0.231 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.660 -2.215 -2.199 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.196 -0.765 -1.443 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.355 0.010 -1.184 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.330 -0.601 1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.993 -0.264 3.742 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.366 -0.587 -0.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.722 -0.023 4.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.291 -0.297 1.058 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.974 -0.020 3.480 1.00 0.00 H new ATOM 116 N ARG A 6 0.792 -3.078 -0.775 1.00 0.00 N ATOM 117 CA ARG A 6 1.758 -4.117 -0.431 1.00 0.00 C ATOM 118 C ARG A 6 3.125 -3.506 -0.130 1.00 0.00 C ATOM 119 O ARG A 6 3.659 -3.686 0.965 1.00 0.00 O ATOM 120 CB ARG A 6 1.862 -5.152 -1.559 1.00 0.00 C ATOM 121 CG ARG A 6 2.217 -4.558 -2.914 1.00 0.00 C ATOM 122 CD ARG A 6 2.327 -5.634 -3.983 1.00 0.00 C ATOM 123 NE ARG A 6 1.053 -6.309 -4.219 1.00 0.00 N ATOM 124 CZ ARG A 6 0.893 -7.293 -5.100 1.00 0.00 C ATOM 125 NH1 ARG A 6 1.927 -7.730 -5.806 1.00 0.00 N ATOM 126 NH2 ARG A 6 -0.302 -7.844 -5.272 1.00 0.00 N ATOM 0 H ARG A 6 1.207 -2.177 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 6 1.408 -4.625 0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.615 -5.893 -1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.912 -5.679 -1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.458 -3.832 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.162 -4.019 -2.840 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.676 -5.186 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.075 -6.368 -3.682 1.00 0.00 H new ATOM 0 HE ARG A 6 0.241 -6.009 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.848 -7.312 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.801 -8.485 -6.481 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.099 -7.513 -4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.423 -8.598 -5.948 1.00 0.00 H new ATOM 140 N MET A 7 3.676 -2.765 -1.093 1.00 0.00 N ATOM 141 CA MET A 7 4.972 -2.108 -0.923 1.00 0.00 C ATOM 142 C MET A 7 5.125 -0.947 -1.902 1.00 0.00 C ATOM 143 O MET A 7 6.235 -0.477 -2.153 1.00 0.00 O ATOM 144 CB MET A 7 6.129 -3.093 -1.130 1.00 0.00 C ATOM 145 CG MET A 7 6.205 -4.204 -0.094 1.00 0.00 C ATOM 146 SD MET A 7 7.621 -5.292 -0.344 1.00 0.00 S ATOM 147 CE MET A 7 8.978 -4.141 -0.135 1.00 0.00 C ATOM 0 H MET A 7 3.242 -2.605 -2.002 1.00 0.00 H new ATOM 0 HA MET A 7 5.008 -1.729 0.099 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.035 -3.542 -2.119 1.00 0.00 H new ATOM 0 HB3 MET A 7 7.068 -2.539 -1.119 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.261 -3.764 0.902 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.288 -4.793 -0.131 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.887 -4.691 0.111 1.00 0.00 H new ATOM 0 HE2 MET A 7 9.129 -3.585 -1.060 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.745 -3.446 0.672 1.00 0.00 H new ATOM 157 N LYS A 8 4.005 -0.480 -2.448 1.00 0.00 N ATOM 158 CA LYS A 8 4.019 0.633 -3.388 1.00 0.00 C ATOM 159 C LYS A 8 4.142 1.952 -2.641 1.00 0.00 C ATOM 160 O LYS A 8 4.821 2.876 -3.091 1.00 0.00 O ATOM 161 CB LYS A 8 2.750 0.630 -4.246 1.00 0.00 C ATOM 162 CG LYS A 8 2.579 -0.632 -5.075 1.00 0.00 C ATOM 163 CD LYS A 8 1.315 -0.578 -5.919 1.00 0.00 C ATOM 164 CE LYS A 8 1.138 -1.850 -6.734 1.00 0.00 C ATOM 165 NZ LYS A 8 2.272 -2.069 -7.674 1.00 0.00 N ATOM 0 H LYS A 8 3.077 -0.856 -2.254 1.00 0.00 H new ATOM 0 HA LYS A 8 4.881 0.518 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.882 0.749 -3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.770 1.492 -4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.445 -0.763 -5.723 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.541 -1.499 -4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.449 -0.435 -5.272 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.359 0.282 -6.588 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.054 -2.704 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.206 -1.794 -7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.018 -2.810 -8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.478 -1.185 -8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.114 -2.365 -7.140 1.00 0.00 H new ATOM 179 N LYS A 9 3.480 2.026 -1.491 1.00 0.00 N ATOM 180 CA LYS A 9 3.507 3.226 -0.662 1.00 0.00 C ATOM 181 C LYS A 9 4.935 3.565 -0.246 1.00 0.00 C ATOM 182 O LYS A 9 5.352 4.722 -0.303 1.00 0.00 O ATOM 183 CB LYS A 9 2.637 3.029 0.583 1.00 0.00 C ATOM 184 CG LYS A 9 2.630 4.228 1.521 1.00 0.00 C ATOM 185 CD LYS A 9 1.839 3.945 2.791 1.00 0.00 C ATOM 186 CE LYS A 9 0.370 3.689 2.496 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.283 4.873 1.869 1.00 0.00 N ATOM 0 H LYS A 9 2.916 1.266 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 9 3.110 4.054 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.614 2.817 0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.991 2.154 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.655 4.492 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.200 5.088 1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.264 3.079 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.931 4.791 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.277 2.829 1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.148 3.436 3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.315 4.749 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.030 5.731 2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.040 4.967 0.885 1.00 0.00 H new ATOM 201 N LEU A 10 5.673 2.546 0.175 1.00 0.00 N ATOM 202 CA LEU A 10 7.055 2.723 0.607 1.00 0.00 C ATOM 203 C LEU A 10 7.935 3.203 -0.544 1.00 0.00 C ATOM 204 O LEU A 10 7.821 2.717 -1.670 1.00 0.00 O ATOM 205 CB LEU A 10 7.605 1.415 1.177 1.00 0.00 C ATOM 206 CG LEU A 10 9.043 1.488 1.695 1.00 0.00 C ATOM 207 CD1 LEU A 10 9.148 2.473 2.849 1.00 0.00 C ATOM 208 CD2 LEU A 10 9.527 0.111 2.121 1.00 0.00 C ATOM 0 H LEU A 10 5.337 1.584 0.227 1.00 0.00 H new ATOM 0 HA LEU A 10 7.068 3.485 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.958 1.091 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.552 0.649 0.404 1.00 0.00 H new ATOM 0 HG LEU A 10 9.682 1.841 0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.178 2.510 3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.845 3.464 2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.496 2.152 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.551 0.182 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.884 -0.271 2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.493 -0.567 1.268 1.00 0.00 H new ATOM 220 N GLY A 11 8.814 4.155 -0.248 1.00 0.00 N ATOM 221 CA GLY A 11 9.706 4.687 -1.261 1.00 0.00 C ATOM 222 C GLY A 11 10.690 5.692 -0.695 1.00 0.00 C ATOM 223 O GLY A 11 10.722 5.858 0.542 1.00 0.00 O ATOM 224 OXT GLY A 11 11.426 6.313 -1.489 1.00 0.00 O ATOM 0 H GLY A 11 8.924 4.568 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.255 3.867 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.118 5.161 -2.046 1.00 0.00 H new TER 228 GLY A 11