USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 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+ -141:sc= -3.21! (180deg=-6.3!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.048 (180deg=-0.265) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= -0.031 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.633 0.166 6.078 1.00 0.00 N ATOM 2 CA ARG A 1 -6.711 0.523 4.970 1.00 0.00 C ATOM 3 C ARG A 1 -7.488 0.993 3.744 1.00 0.00 C ATOM 4 O ARG A 1 -8.508 0.406 3.383 1.00 0.00 O ATOM 5 CB ARG A 1 -5.857 -0.699 4.613 1.00 0.00 C ATOM 6 CG ARG A 1 -4.896 -1.138 5.712 1.00 0.00 C ATOM 7 CD ARG A 1 -5.626 -1.719 6.913 1.00 0.00 C ATOM 8 NE ARG A 1 -4.700 -2.170 7.950 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.087 -2.701 9.106 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.378 -2.849 9.376 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.181 -3.087 9.994 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.228 0.482 6.982 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.551 0.631 5.929 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.766 -0.865 6.100 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.068 1.341 5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.518 -1.531 4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.284 -0.476 3.713 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.206 -1.882 5.313 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.297 -0.285 6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.297 -0.967 7.328 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.245 -2.556 6.591 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.700 -2.072 7.777 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.078 -2.555 8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.670 -3.257 10.264 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.188 -2.977 9.790 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.477 -3.494 10.881 1.00 0.00 H new ATOM 27 N ARG A 2 -6.998 2.054 3.108 1.00 0.00 N ATOM 28 CA ARG A 2 -7.647 2.601 1.921 1.00 0.00 C ATOM 29 C ARG A 2 -7.727 1.557 0.811 1.00 0.00 C ATOM 30 O ARG A 2 -8.552 1.666 -0.097 1.00 0.00 O ATOM 31 CB ARG A 2 -6.907 3.847 1.427 1.00 0.00 C ATOM 32 CG ARG A 2 -5.432 3.619 1.147 1.00 0.00 C ATOM 33 CD ARG A 2 -4.759 4.896 0.668 1.00 0.00 C ATOM 34 NE ARG A 2 -3.332 4.707 0.419 1.00 0.00 N ATOM 35 CZ ARG A 2 -2.514 5.687 0.043 1.00 0.00 C ATOM 36 NH1 ARG A 2 -2.978 6.920 -0.112 1.00 0.00 N ATOM 37 NH2 ARG A 2 -1.230 5.434 -0.172 1.00 0.00 N ATOM 0 H ARG A 2 -6.155 2.551 3.395 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.663 2.885 2.196 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.388 4.206 0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.007 4.636 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.939 3.262 2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.318 2.840 0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.243 5.239 -0.246 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.895 5.679 1.414 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.941 3.773 0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.964 7.119 0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.349 7.669 -0.400 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.869 4.488 -0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.603 6.185 -0.460 1.00 0.00 H new ATOM 51 N TRP A 3 -6.866 0.546 0.891 1.00 0.00 N ATOM 52 CA TRP A 3 -6.841 -0.518 -0.108 1.00 0.00 C ATOM 53 C TRP A 3 -6.081 -1.744 0.407 1.00 0.00 C ATOM 54 O TRP A 3 -6.189 -2.104 1.579 1.00 0.00 O ATOM 55 CB TRP A 3 -6.210 -0.008 -1.410 1.00 0.00 C ATOM 56 CG TRP A 3 -4.858 0.611 -1.244 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.072 0.608 -0.125 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.116 1.295 -2.254 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.898 1.268 -0.376 1.00 0.00 N ATOM 60 CE2 TRP A 3 -2.901 1.695 -1.677 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.367 1.613 -3.590 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -1.939 2.394 -2.388 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.407 2.309 -4.298 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.204 2.692 -3.696 1.00 0.00 C ATOM 0 H TRP A 3 -6.177 0.441 1.636 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.870 -0.819 -0.307 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.131 -0.839 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.879 0.726 -1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.338 0.153 0.818 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.145 1.417 0.296 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.294 1.320 -4.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.011 2.694 -1.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.588 2.561 -5.332 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.471 3.233 -4.275 1.00 0.00 H new ATOM 75 N GLN A 4 -5.316 -2.379 -0.478 1.00 0.00 N ATOM 76 CA GLN A 4 -4.540 -3.562 -0.124 1.00 0.00 C ATOM 77 C GLN A 4 -3.179 -3.525 -0.806 1.00 0.00 C ATOM 78 O GLN A 4 -2.806 -4.448 -1.531 1.00 0.00 O ATOM 79 CB GLN A 4 -5.293 -4.831 -0.523 1.00 0.00 C ATOM 80 CG GLN A 4 -6.677 -4.928 0.093 1.00 0.00 C ATOM 81 CD GLN A 4 -7.404 -6.200 -0.297 1.00 0.00 C ATOM 82 OE1 GLN A 4 -6.938 -7.306 -0.022 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.554 -6.049 -0.944 1.00 0.00 N ATOM 0 H GLN A 4 -5.218 -2.091 -1.451 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.391 -3.568 0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.383 -4.865 -1.609 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.708 -5.701 -0.224 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.591 -4.882 1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.269 -4.067 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.903 -5.113 -1.151 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.088 -6.869 -1.233 1.00 0.00 H new ATOM 92 N TRP A 5 -2.451 -2.438 -0.574 1.00 0.00 N ATOM 93 CA TRP A 5 -1.128 -2.244 -1.161 1.00 0.00 C ATOM 94 C TRP A 5 -0.148 -3.328 -0.705 1.00 0.00 C ATOM 95 O TRP A 5 -0.541 -4.461 -0.426 1.00 0.00 O ATOM 96 CB TRP A 5 -0.603 -0.858 -0.775 1.00 0.00 C ATOM 97 CG TRP A 5 -0.422 -0.681 0.705 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.398 -0.703 1.661 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.809 -0.440 1.395 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.846 -0.504 2.904 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.508 -0.338 2.766 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.139 -0.307 0.986 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.489 -0.108 3.728 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.111 -0.077 1.942 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.782 0.019 3.299 1.00 0.00 C ATOM 0 H TRP A 5 -2.758 -1.670 0.023 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.216 -2.317 -2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.351 -0.687 -1.273 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.295 -0.100 -1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.450 -0.855 1.468 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.360 -0.483 3.785 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.403 -0.383 -0.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.238 -0.033 4.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.141 0.030 1.637 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.564 0.197 4.022 1.00 0.00 H new ATOM 116 N ARG A 6 1.133 -2.970 -0.626 1.00 0.00 N ATOM 117 CA ARG A 6 2.167 -3.907 -0.202 1.00 0.00 C ATOM 118 C ARG A 6 3.471 -3.175 0.093 1.00 0.00 C ATOM 119 O ARG A 6 4.062 -3.345 1.159 1.00 0.00 O ATOM 120 CB ARG A 6 2.402 -4.986 -1.271 1.00 0.00 C ATOM 121 CG ARG A 6 2.841 -4.454 -2.630 1.00 0.00 C ATOM 122 CD ARG A 6 1.725 -3.700 -3.337 1.00 0.00 C ATOM 123 NE ARG A 6 0.551 -4.540 -3.553 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.556 -4.123 -4.160 1.00 0.00 C ATOM 125 NH1 ARG A 6 -0.641 -2.879 -4.613 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.579 -4.951 -4.312 1.00 0.00 N ATOM 0 H ARG A 6 1.478 -2.037 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 6 1.822 -4.392 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.159 -5.680 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.482 -5.557 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.699 -3.794 -2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.169 -5.284 -3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.444 -2.829 -2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.088 -3.330 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 6 0.582 -5.503 -3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.145 -2.239 -4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.492 -2.563 -5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.517 -5.908 -3.963 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.429 -4.632 -4.778 1.00 0.00 H new ATOM 140 N MET A 7 3.908 -2.354 -0.857 1.00 0.00 N ATOM 141 CA MET A 7 5.139 -1.585 -0.704 1.00 0.00 C ATOM 142 C MET A 7 5.341 -0.632 -1.880 1.00 0.00 C ATOM 143 O MET A 7 6.472 -0.361 -2.284 1.00 0.00 O ATOM 144 CB MET A 7 6.340 -2.527 -0.588 1.00 0.00 C ATOM 145 CG MET A 7 6.517 -3.436 -1.795 1.00 0.00 C ATOM 146 SD MET A 7 7.959 -4.508 -1.655 1.00 0.00 S ATOM 147 CE MET A 7 7.861 -5.409 -3.201 1.00 0.00 C ATOM 0 H MET A 7 3.426 -2.204 -1.744 1.00 0.00 H new ATOM 0 HA MET A 7 5.055 -0.994 0.208 1.00 0.00 H new ATOM 0 HB2 MET A 7 7.245 -1.934 -0.454 1.00 0.00 H new ATOM 0 HB3 MET A 7 6.225 -3.141 0.305 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.624 -4.049 -1.916 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.609 -2.826 -2.693 1.00 0.00 H new ATOM 0 HE1 MET A 7 8.689 -6.115 -3.264 1.00 0.00 H new ATOM 0 HE2 MET A 7 6.917 -5.952 -3.247 1.00 0.00 H new ATOM 0 HE3 MET A 7 7.918 -4.709 -4.034 1.00 0.00 H new ATOM 157 N LYS A 8 4.240 -0.121 -2.423 1.00 0.00 N ATOM 158 CA LYS A 8 4.302 0.807 -3.547 1.00 0.00 C ATOM 159 C LYS A 8 4.409 2.244 -3.051 1.00 0.00 C ATOM 160 O LYS A 8 5.219 3.028 -3.548 1.00 0.00 O ATOM 161 CB LYS A 8 3.067 0.654 -4.439 1.00 0.00 C ATOM 162 CG LYS A 8 2.915 -0.735 -5.041 1.00 0.00 C ATOM 163 CD LYS A 8 1.681 -0.834 -5.927 1.00 0.00 C ATOM 164 CE LYS A 8 1.772 0.101 -7.123 1.00 0.00 C ATOM 165 NZ LYS A 8 2.956 -0.202 -7.975 1.00 0.00 N ATOM 0 H LYS A 8 3.295 -0.334 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 8 5.191 0.571 -4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.177 0.886 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.119 1.386 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.803 -0.977 -5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.849 -1.473 -4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.564 -1.860 -6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.793 -0.593 -5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.864 0.017 -7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.830 1.132 -6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.859 0.284 -8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.820 0.126 -7.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.016 -1.228 -8.133 1.00 0.00 H new ATOM 179 N LYS A 9 3.581 2.578 -2.068 1.00 0.00 N ATOM 180 CA LYS A 9 3.566 3.917 -1.493 1.00 0.00 C ATOM 181 C LYS A 9 4.874 4.218 -0.766 1.00 0.00 C ATOM 182 O LYS A 9 5.402 5.327 -0.849 1.00 0.00 O ATOM 183 CB LYS A 9 2.382 4.060 -0.535 1.00 0.00 C ATOM 184 CG LYS A 9 2.423 3.086 0.632 1.00 0.00 C ATOM 185 CD LYS A 9 1.136 3.122 1.443 1.00 0.00 C ATOM 186 CE LYS A 9 0.896 4.489 2.061 1.00 0.00 C ATOM 187 NZ LYS A 9 2.007 4.891 2.969 1.00 0.00 N ATOM 0 H LYS A 9 2.908 1.935 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 9 3.459 4.637 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.360 5.078 -0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.456 3.910 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.588 2.076 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.267 3.328 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.295 2.861 0.801 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.182 2.370 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.787 5.231 1.270 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.041 4.476 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.719 5.723 3.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.230 4.106 3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.849 5.125 2.405 1.00 0.00 H new ATOM 201 N LEU A 10 5.388 3.222 -0.051 1.00 0.00 N ATOM 202 CA LEU A 10 6.634 3.375 0.694 1.00 0.00 C ATOM 203 C LEU A 10 7.786 3.725 -0.240 1.00 0.00 C ATOM 204 O LEU A 10 8.534 4.671 0.008 1.00 0.00 O ATOM 205 CB LEU A 10 6.956 2.088 1.459 1.00 0.00 C ATOM 206 CG LEU A 10 8.237 2.126 2.295 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.131 3.168 3.398 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.526 0.754 2.883 1.00 0.00 C ATOM 0 H LEU A 10 4.961 2.299 0.029 1.00 0.00 H new ATOM 0 HA LEU A 10 6.505 4.191 1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.119 1.858 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.033 1.269 0.743 1.00 0.00 H new ATOM 0 HG LEU A 10 9.064 2.405 1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.053 3.177 3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.971 4.151 2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.293 2.923 4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.440 0.797 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.696 0.449 3.520 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.650 0.031 2.077 1.00 0.00 H new ATOM 220 N GLY A 11 7.920 2.957 -1.317 1.00 0.00 N ATOM 221 CA GLY A 11 8.981 3.202 -2.276 1.00 0.00 C ATOM 222 C GLY A 11 8.795 4.507 -3.028 1.00 0.00 C ATOM 223 O GLY A 11 9.574 4.767 -3.969 1.00 0.00 O ATOM 224 OXT GLY A 11 7.868 5.268 -2.677 1.00 0.00 O ATOM 0 H GLY A 11 7.312 2.169 -1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.939 3.219 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.020 2.378 -2.989 1.00 0.00 H new TER 228 GLY A 11