USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 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+ -149:sc= -3.75! (180deg=-5.68!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 130:sc= 0.0588 (180deg=-0.376) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.089 0.178 6.077 1.00 0.00 N ATOM 2 CA ARG A 1 -7.343 1.451 5.907 1.00 0.00 C ATOM 3 C ARG A 1 -7.754 2.144 4.603 1.00 0.00 C ATOM 4 O ARG A 1 -8.942 2.219 4.289 1.00 0.00 O ATOM 5 CB ARG A 1 -5.834 1.152 5.925 1.00 0.00 C ATOM 6 CG ARG A 1 -5.356 0.413 7.170 1.00 0.00 C ATOM 7 CD ARG A 1 -5.764 -1.054 7.160 1.00 0.00 C ATOM 8 NE ARG A 1 -5.300 -1.760 8.353 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.017 -1.929 8.663 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.069 -1.461 7.863 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.683 -2.570 9.775 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.230 -0.009 7.090 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.013 0.252 5.606 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.546 -0.602 5.654 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.581 2.129 6.727 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.582 0.559 5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.288 2.092 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.271 0.486 7.240 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.766 0.896 8.057 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.850 -1.128 7.094 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.357 -1.537 6.272 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.001 -2.146 8.985 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.322 -0.969 7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.087 -1.593 8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.409 -2.933 10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.700 -2.700 10.013 1.00 0.00 H new ATOM 27 N ARG A 2 -6.780 2.650 3.846 1.00 0.00 N ATOM 28 CA ARG A 2 -7.064 3.329 2.587 1.00 0.00 C ATOM 29 C ARG A 2 -7.461 2.318 1.514 1.00 0.00 C ATOM 30 O ARG A 2 -8.388 2.552 0.738 1.00 0.00 O ATOM 31 CB ARG A 2 -5.837 4.136 2.141 1.00 0.00 C ATOM 32 CG ARG A 2 -6.116 5.161 1.045 1.00 0.00 C ATOM 33 CD ARG A 2 -6.345 4.511 -0.310 1.00 0.00 C ATOM 34 NE ARG A 2 -6.582 5.498 -1.362 1.00 0.00 N ATOM 35 CZ ARG A 2 -7.622 6.330 -1.378 1.00 0.00 C ATOM 36 NH1 ARG A 2 -8.529 6.287 -0.410 1.00 0.00 N ATOM 37 NH2 ARG A 2 -7.757 7.203 -2.367 1.00 0.00 N ATOM 0 H ARG A 2 -5.789 2.601 4.085 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.899 4.014 2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.424 4.653 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.072 3.444 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.993 5.749 1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.277 5.853 0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.478 3.905 -0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.199 3.836 -0.248 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.912 5.553 -2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.431 5.615 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.324 6.926 -0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.065 7.237 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.553 7.840 -2.380 1.00 0.00 H new ATOM 51 N TRP A 3 -6.750 1.195 1.478 1.00 0.00 N ATOM 52 CA TRP A 3 -7.021 0.147 0.497 1.00 0.00 C ATOM 53 C TRP A 3 -6.316 -1.158 0.873 1.00 0.00 C ATOM 54 O TRP A 3 -6.285 -1.542 2.042 1.00 0.00 O ATOM 55 CB TRP A 3 -6.587 0.603 -0.903 1.00 0.00 C ATOM 56 CG TRP A 3 -5.171 1.080 -0.988 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.228 1.074 0.000 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.530 1.605 -2.152 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.047 1.584 -0.475 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.208 1.912 -1.794 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.949 1.851 -3.462 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.302 2.448 -2.696 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.045 2.384 -4.360 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.733 2.678 -3.973 1.00 0.00 C ATOM 0 H TRP A 3 -5.982 0.987 2.116 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.095 -0.040 0.491 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.721 -0.225 -1.599 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.248 1.405 -1.231 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.389 0.720 1.007 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.190 1.700 0.066 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.961 1.629 -3.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.289 2.676 -2.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.356 2.577 -5.376 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.048 3.094 -4.697 1.00 0.00 H new ATOM 75 N GLN A 4 -5.754 -1.839 -0.127 1.00 0.00 N ATOM 76 CA GLN A 4 -5.059 -3.101 0.098 1.00 0.00 C ATOM 77 C GLN A 4 -3.736 -3.136 -0.662 1.00 0.00 C ATOM 78 O GLN A 4 -3.475 -4.055 -1.439 1.00 0.00 O ATOM 79 CB GLN A 4 -5.943 -4.270 -0.335 1.00 0.00 C ATOM 80 CG GLN A 4 -7.291 -4.295 0.364 1.00 0.00 C ATOM 81 CD GLN A 4 -8.166 -5.445 -0.094 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.516 -5.543 -1.269 1.00 0.00 O ATOM 83 NE2 GLN A 4 -8.524 -6.322 0.835 1.00 0.00 N ATOM 0 H GLN A 4 -5.768 -1.535 -1.100 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.845 -3.189 1.163 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -6.101 -4.217 -1.412 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.420 -5.205 -0.135 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.136 -4.368 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.809 -3.354 0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.210 -6.201 1.798 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.113 -7.117 0.586 1.00 0.00 H new ATOM 92 N TRP A 5 -2.910 -2.121 -0.431 1.00 0.00 N ATOM 93 CA TRP A 5 -1.607 -2.013 -1.082 1.00 0.00 C ATOM 94 C TRP A 5 -0.688 -3.170 -0.673 1.00 0.00 C ATOM 95 O TRP A 5 -1.153 -4.279 -0.411 1.00 0.00 O ATOM 96 CB TRP A 5 -0.965 -0.670 -0.715 1.00 0.00 C ATOM 97 CG TRP A 5 -0.706 -0.520 0.755 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.638 -0.429 1.751 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.573 -0.433 1.392 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.014 -0.307 2.968 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.343 -0.304 2.774 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.891 -0.456 0.928 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.383 -0.200 3.695 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.922 -0.352 1.842 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.662 -0.227 3.212 1.00 0.00 C ATOM 0 H TRP A 5 -3.122 -1.355 0.208 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.750 -2.067 -2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.024 -0.565 -1.256 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.616 0.139 -1.047 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.708 -0.450 1.602 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.484 -0.231 3.870 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.100 -0.553 -0.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.186 -0.102 4.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.944 -0.367 1.494 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.489 -0.150 3.902 1.00 0.00 H new ATOM 116 N ARG A 6 0.615 -2.901 -0.609 1.00 0.00 N ATOM 117 CA ARG A 6 1.588 -3.918 -0.221 1.00 0.00 C ATOM 118 C ARG A 6 2.967 -3.301 -0.003 1.00 0.00 C ATOM 119 O ARG A 6 3.597 -3.525 1.031 1.00 0.00 O ATOM 120 CB ARG A 6 1.668 -5.027 -1.272 1.00 0.00 C ATOM 121 CG ARG A 6 1.931 -4.528 -2.684 1.00 0.00 C ATOM 122 CD ARG A 6 2.080 -5.686 -3.659 1.00 0.00 C ATOM 123 NE ARG A 6 2.325 -5.228 -5.025 1.00 0.00 N ATOM 124 CZ ARG A 6 2.529 -6.048 -6.052 1.00 0.00 C ATOM 125 NH1 ARG A 6 2.525 -7.363 -5.868 1.00 0.00 N ATOM 126 NH2 ARG A 6 2.739 -5.554 -7.265 1.00 0.00 N ATOM 0 H ARG A 6 1.020 -1.989 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 6 1.252 -4.355 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.459 -5.722 -0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.733 -5.588 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.112 -3.884 -3.003 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.836 -3.921 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.903 -6.325 -3.339 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.176 -6.295 -3.638 1.00 0.00 H new ATOM 0 HE ARG A 6 2.340 -4.223 -5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.365 -7.747 -4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.682 -7.989 -6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.744 -4.544 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.895 -6.184 -8.052 1.00 0.00 H new ATOM 140 N MET A 7 3.427 -2.519 -0.977 1.00 0.00 N ATOM 141 CA MET A 7 4.729 -1.865 -0.883 1.00 0.00 C ATOM 142 C MET A 7 4.966 -0.934 -2.070 1.00 0.00 C ATOM 143 O MET A 7 6.071 -0.872 -2.610 1.00 0.00 O ATOM 144 CB MET A 7 5.846 -2.911 -0.813 1.00 0.00 C ATOM 145 CG MET A 7 5.909 -3.820 -2.030 1.00 0.00 C ATOM 146 SD MET A 7 7.280 -4.989 -1.955 1.00 0.00 S ATOM 147 CE MET A 7 7.098 -5.828 -3.528 1.00 0.00 C ATOM 0 H MET A 7 2.918 -2.323 -1.839 1.00 0.00 H new ATOM 0 HA MET A 7 4.737 -1.268 0.029 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.803 -2.401 -0.702 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.705 -3.522 0.079 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.972 -4.370 -2.116 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.005 -3.211 -2.929 1.00 0.00 H new ATOM 0 HE1 MET A 7 7.877 -6.584 -3.630 1.00 0.00 H new ATOM 0 HE2 MET A 7 6.120 -6.307 -3.574 1.00 0.00 H new ATOM 0 HE3 MET A 7 7.187 -5.105 -4.339 1.00 0.00 H new ATOM 157 N LYS A 8 3.929 -0.203 -2.469 1.00 0.00 N ATOM 158 CA LYS A 8 4.040 0.724 -3.589 1.00 0.00 C ATOM 159 C LYS A 8 4.456 2.109 -3.110 1.00 0.00 C ATOM 160 O LYS A 8 5.354 2.730 -3.680 1.00 0.00 O ATOM 161 CB LYS A 8 2.716 0.808 -4.351 1.00 0.00 C ATOM 162 CG LYS A 8 2.308 -0.504 -5.007 1.00 0.00 C ATOM 163 CD LYS A 8 3.334 -0.966 -6.033 1.00 0.00 C ATOM 164 CE LYS A 8 3.476 0.029 -7.176 1.00 0.00 C ATOM 165 NZ LYS A 8 4.500 -0.407 -8.166 1.00 0.00 N ATOM 0 H LYS A 8 3.006 -0.235 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 8 4.810 0.346 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.930 1.121 -3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.795 1.579 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.188 -1.271 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.339 -0.382 -5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.300 -1.101 -5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.039 -1.937 -6.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.515 0.148 -7.676 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.750 1.005 -6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.567 0.297 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.423 -0.496 -7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.226 -1.327 -8.567 1.00 0.00 H new ATOM 179 N LYS A 9 3.796 2.589 -2.062 1.00 0.00 N ATOM 180 CA LYS A 9 4.099 3.904 -1.508 1.00 0.00 C ATOM 181 C LYS A 9 5.472 3.914 -0.842 1.00 0.00 C ATOM 182 O LYS A 9 6.198 4.904 -0.912 1.00 0.00 O ATOM 183 CB LYS A 9 3.024 4.334 -0.504 1.00 0.00 C ATOM 184 CG LYS A 9 2.927 3.437 0.720 1.00 0.00 C ATOM 185 CD LYS A 9 1.916 3.976 1.719 1.00 0.00 C ATOM 186 CE LYS A 9 1.872 3.131 2.981 1.00 0.00 C ATOM 187 NZ LYS A 9 3.196 3.076 3.662 1.00 0.00 N ATOM 0 H LYS A 9 3.049 2.089 -1.580 1.00 0.00 H new ATOM 0 HA LYS A 9 4.110 4.616 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.232 5.353 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.057 4.351 -1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.639 2.431 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.905 3.359 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.171 5.004 1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.927 3.999 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.129 3.540 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.551 2.120 2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.078 3.303 4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.596 2.121 3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.840 3.766 3.225 1.00 0.00 H new ATOM 201 N LEU A 10 5.818 2.803 -0.196 1.00 0.00 N ATOM 202 CA LEU A 10 7.102 2.678 0.485 1.00 0.00 C ATOM 203 C LEU A 10 8.258 2.965 -0.470 1.00 0.00 C ATOM 204 O LEU A 10 8.298 2.446 -1.585 1.00 0.00 O ATOM 205 CB LEU A 10 7.254 1.276 1.079 1.00 0.00 C ATOM 206 CG LEU A 10 8.578 1.012 1.801 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.736 1.946 2.992 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.663 -0.440 2.247 1.00 0.00 C ATOM 0 H LEU A 10 5.225 1.976 -0.130 1.00 0.00 H new ATOM 0 HA LEU A 10 7.129 3.412 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.437 1.105 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.144 0.546 0.277 1.00 0.00 H new ATOM 0 HG LEU A 10 9.392 1.206 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.683 1.742 3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.723 2.980 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.915 1.786 3.691 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.611 -0.609 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.840 -0.661 2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.599 -1.092 1.376 1.00 0.00 H new ATOM 220 N GLY A 11 9.196 3.794 -0.020 1.00 0.00 N ATOM 221 CA GLY A 11 10.342 4.139 -0.841 1.00 0.00 C ATOM 222 C GLY A 11 11.277 5.112 -0.152 1.00 0.00 C ATOM 223 O GLY A 11 11.768 6.043 -0.826 1.00 0.00 O ATOM 224 OXT GLY A 11 11.517 4.946 1.063 1.00 0.00 O ATOM 0 H GLY A 11 9.182 4.233 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.890 3.231 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.996 4.575 -1.778 1.00 0.00 H new TER 228 GLY A 11