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+ -164:sc= -0.0554 (180deg=-0.426) 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+ -168:sc= -0.0318 (180deg=-0.247) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.325 0.817 7.058 1.00 0.00 N ATOM 2 CA ARG A 1 -6.271 1.011 6.028 1.00 0.00 C ATOM 3 C ARG A 1 -6.841 1.670 4.776 1.00 0.00 C ATOM 4 O ARG A 1 -7.970 1.384 4.373 1.00 0.00 O ATOM 5 CB ARG A 1 -5.667 -0.352 5.681 1.00 0.00 C ATOM 6 CG ARG A 1 -5.119 -1.102 6.887 1.00 0.00 C ATOM 7 CD ARG A 1 -4.482 -2.423 6.483 1.00 0.00 C ATOM 8 NE ARG A 1 -3.296 -2.230 5.653 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.578 -3.229 5.147 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.936 -4.487 5.367 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.502 -2.970 4.416 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.880 0.626 7.978 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.906 1.677 7.126 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.927 0.012 6.791 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.500 1.671 6.425 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.428 -0.965 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.865 -0.211 4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.381 -0.483 7.397 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.925 -1.288 7.597 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -4.210 -2.983 7.378 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.210 -3.025 5.939 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.001 -1.275 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.764 -4.691 5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.383 -5.250 4.977 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.224 -2.004 4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.952 -3.737 4.028 1.00 0.00 H new ATOM 27 N ARG A 2 -6.053 2.552 4.166 1.00 0.00 N ATOM 28 CA ARG A 2 -6.473 3.255 2.957 1.00 0.00 C ATOM 29 C ARG A 2 -6.960 2.271 1.897 1.00 0.00 C ATOM 30 O ARG A 2 -7.910 2.550 1.164 1.00 0.00 O ATOM 31 CB ARG A 2 -5.316 4.090 2.401 1.00 0.00 C ATOM 32 CG ARG A 2 -5.674 4.871 1.146 1.00 0.00 C ATOM 33 CD ARG A 2 -4.477 5.638 0.605 1.00 0.00 C ATOM 34 NE ARG A 2 -4.809 6.392 -0.600 1.00 0.00 N ATOM 35 CZ ARG A 2 -5.681 7.398 -0.628 1.00 0.00 C ATOM 36 NH1 ARG A 2 -6.287 7.788 0.486 1.00 0.00 N ATOM 37 NH2 ARG A 2 -5.942 8.017 -1.771 1.00 0.00 N ATOM 0 H ARG A 2 -5.118 2.797 4.490 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.298 3.917 3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.981 4.787 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.477 3.431 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.043 4.186 0.383 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.483 5.567 1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.109 6.321 1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.669 4.940 0.385 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.346 6.133 -1.471 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.086 7.317 1.368 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.954 8.559 0.460 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.475 7.723 -2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.610 8.788 -1.793 1.00 0.00 H new ATOM 51 N TRP A 3 -6.298 1.121 1.822 1.00 0.00 N ATOM 52 CA TRP A 3 -6.655 0.089 0.852 1.00 0.00 C ATOM 53 C TRP A 3 -5.928 -1.224 1.159 1.00 0.00 C ATOM 54 O TRP A 3 -5.939 -1.695 2.297 1.00 0.00 O ATOM 55 CB TRP A 3 -6.340 0.559 -0.576 1.00 0.00 C ATOM 56 CG TRP A 3 -4.945 1.072 -0.766 1.00 0.00 C ATOM 57 CD1 TRP A 3 -3.928 1.074 0.146 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.416 1.652 -1.959 1.00 0.00 C ATOM 59 NE1 TRP A 3 -2.806 1.635 -0.405 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.080 1.993 -1.697 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.945 1.918 -3.224 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.266 2.586 -2.651 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.133 2.506 -4.174 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.804 2.836 -3.882 1.00 0.00 C ATOM 0 H TRP A 3 -5.510 0.879 2.422 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.727 -0.091 0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.506 -0.271 -1.263 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.044 1.345 -0.850 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.998 0.690 1.153 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.913 1.765 0.070 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.970 1.668 -3.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.241 2.842 -2.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.529 2.714 -5.157 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.193 3.297 -4.644 1.00 0.00 H new ATOM 75 N GLN A 4 -5.301 -1.814 0.140 1.00 0.00 N ATOM 76 CA GLN A 4 -4.579 -3.069 0.305 1.00 0.00 C ATOM 77 C GLN A 4 -3.332 -3.096 -0.578 1.00 0.00 C ATOM 78 O GLN A 4 -3.098 -4.051 -1.321 1.00 0.00 O ATOM 79 CB GLN A 4 -5.491 -4.249 -0.034 1.00 0.00 C ATOM 80 CG GLN A 4 -6.094 -4.166 -1.425 1.00 0.00 C ATOM 81 CD GLN A 4 -6.990 -5.346 -1.746 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.983 -5.591 -1.059 1.00 0.00 O ATOM 83 NE2 GLN A 4 -6.643 -6.087 -2.791 1.00 0.00 N ATOM 0 H GLN A 4 -5.281 -1.439 -0.808 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.265 -3.151 1.345 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.922 -5.175 0.052 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.295 -4.299 0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.669 -3.244 -1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.292 -4.113 -2.161 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.812 -5.848 -3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.207 -6.896 -3.053 1.00 0.00 H new ATOM 92 N TRP A 5 -2.541 -2.031 -0.488 1.00 0.00 N ATOM 93 CA TRP A 5 -1.313 -1.901 -1.269 1.00 0.00 C ATOM 94 C TRP A 5 -0.316 -3.015 -0.938 1.00 0.00 C ATOM 95 O TRP A 5 -0.697 -4.087 -0.469 1.00 0.00 O ATOM 96 CB TRP A 5 -0.676 -0.536 -0.991 1.00 0.00 C ATOM 97 CG TRP A 5 -0.313 -0.329 0.452 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.170 -0.293 1.516 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.998 -0.116 0.986 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.470 -0.082 2.679 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.862 0.033 2.380 1.00 0.00 C ATOM 102 CE3 TRP A 5 2.273 -0.039 0.424 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.954 0.253 3.215 1.00 0.00 C ATOM 104 CZ3 TRP A 5 3.357 0.180 1.254 1.00 0.00 C ATOM 105 CH2 TRP A 5 3.190 0.323 2.636 1.00 0.00 C ATOM 0 H TRP A 5 -2.731 -1.238 0.124 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.570 -1.986 -2.325 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.220 -0.431 -1.602 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.367 0.249 -1.300 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.241 -0.413 1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.876 -0.021 3.613 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.411 -0.149 -0.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.829 0.364 4.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.348 0.242 0.829 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.056 0.492 3.258 1.00 0.00 H new ATOM 116 N ARG A 6 0.967 -2.746 -1.179 1.00 0.00 N ATOM 117 CA ARG A 6 2.024 -3.715 -0.903 1.00 0.00 C ATOM 118 C ARG A 6 3.311 -3.000 -0.504 1.00 0.00 C ATOM 119 O ARG A 6 3.727 -3.053 0.653 1.00 0.00 O ATOM 120 CB ARG A 6 2.285 -4.586 -2.134 1.00 0.00 C ATOM 121 CG ARG A 6 1.054 -5.317 -2.641 1.00 0.00 C ATOM 122 CD ARG A 6 1.351 -6.087 -3.916 1.00 0.00 C ATOM 123 NE ARG A 6 0.151 -6.697 -4.479 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.539 -7.664 -3.882 1.00 0.00 C ATOM 125 NH1 ARG A 6 -0.135 -8.152 -2.716 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.633 -8.150 -4.454 1.00 0.00 N ATOM 0 H ARG A 6 1.299 -1.862 -1.566 1.00 0.00 H new ATOM 0 HA ARG A 6 1.697 -4.349 -0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.679 -3.959 -2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.057 -5.317 -1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.696 -6.004 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.254 -4.600 -2.825 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.794 -5.415 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.088 -6.862 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.178 -6.362 -5.384 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.708 -7.785 -2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.667 -8.894 -2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.945 -7.782 -5.352 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.162 -8.892 -3.995 1.00 0.00 H new ATOM 140 N MET A 7 3.925 -2.319 -1.471 1.00 0.00 N ATOM 141 CA MET A 7 5.161 -1.574 -1.236 1.00 0.00 C ATOM 142 C MET A 7 5.315 -0.459 -2.266 1.00 0.00 C ATOM 143 O MET A 7 6.431 -0.084 -2.630 1.00 0.00 O ATOM 144 CB MET A 7 6.380 -2.504 -1.304 1.00 0.00 C ATOM 145 CG MET A 7 6.409 -3.571 -0.223 1.00 0.00 C ATOM 146 SD MET A 7 7.862 -4.632 -0.330 1.00 0.00 S ATOM 147 CE MET A 7 7.577 -5.731 1.055 1.00 0.00 C ATOM 0 H MET A 7 3.584 -2.268 -2.431 1.00 0.00 H new ATOM 0 HA MET A 7 5.104 -1.138 -0.239 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.398 -2.990 -2.279 1.00 0.00 H new ATOM 0 HB3 MET A 7 7.286 -1.903 -1.230 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.386 -3.091 0.756 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.511 -4.184 -0.299 1.00 0.00 H new ATOM 0 HE1 MET A 7 8.393 -6.450 1.123 1.00 0.00 H new ATOM 0 HE2 MET A 7 7.527 -5.150 1.976 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.637 -6.263 0.910 1.00 0.00 H new ATOM 157 N LYS A 8 4.186 0.069 -2.727 1.00 0.00 N ATOM 158 CA LYS A 8 4.187 1.144 -3.712 1.00 0.00 C ATOM 159 C LYS A 8 4.285 2.502 -3.028 1.00 0.00 C ATOM 160 O LYS A 8 4.995 3.394 -3.491 1.00 0.00 O ATOM 161 CB LYS A 8 2.922 1.080 -4.570 1.00 0.00 C ATOM 162 CG LYS A 8 2.781 -0.216 -5.353 1.00 0.00 C ATOM 163 CD LYS A 8 1.524 -0.217 -6.206 1.00 0.00 C ATOM 164 CE LYS A 8 1.375 -1.517 -6.979 1.00 0.00 C ATOM 165 NZ LYS A 8 2.532 -1.758 -7.887 1.00 0.00 N ATOM 0 H LYS A 8 3.256 -0.231 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 8 5.058 1.016 -4.355 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.051 1.203 -3.927 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.924 1.918 -5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.654 -0.354 -5.990 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.754 -1.059 -4.662 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.651 -0.069 -5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.556 0.620 -6.903 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.284 -2.347 -6.279 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.455 -1.489 -7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.305 -2.536 -8.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.731 -0.895 -8.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.369 -2.011 -7.324 1.00 0.00 H new ATOM 179 N LYS A 9 3.561 2.649 -1.922 1.00 0.00 N ATOM 180 CA LYS A 9 3.557 3.897 -1.168 1.00 0.00 C ATOM 181 C LYS A 9 4.965 4.262 -0.712 1.00 0.00 C ATOM 182 O LYS A 9 5.402 5.403 -0.864 1.00 0.00 O ATOM 183 CB LYS A 9 2.625 3.781 0.041 1.00 0.00 C ATOM 184 CG LYS A 9 2.562 5.043 0.889 1.00 0.00 C ATOM 185 CD LYS A 9 1.565 4.904 2.032 1.00 0.00 C ATOM 186 CE LYS A 9 1.963 3.797 2.997 1.00 0.00 C ATOM 187 NZ LYS A 9 0.984 3.653 4.111 1.00 0.00 N ATOM 0 H LYS A 9 2.969 1.918 -1.528 1.00 0.00 H new ATOM 0 HA LYS A 9 3.193 4.689 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.621 3.538 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.956 2.951 0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.551 5.260 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.281 5.889 0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.496 5.849 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.575 4.695 1.627 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.039 2.854 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.950 4.010 3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.291 2.889 4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.930 4.545 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.047 3.425 3.722 1.00 0.00 H new ATOM 201 N LEU A 10 5.670 3.284 -0.158 1.00 0.00 N ATOM 202 CA LEU A 10 7.035 3.494 0.317 1.00 0.00 C ATOM 203 C LEU A 10 7.992 3.556 -0.865 1.00 0.00 C ATOM 204 O LEU A 10 7.653 4.108 -1.913 1.00 0.00 O ATOM 205 CB LEU A 10 7.445 2.361 1.259 1.00 0.00 C ATOM 206 CG LEU A 10 6.392 1.963 2.288 1.00 0.00 C ATOM 207 CD1 LEU A 10 6.901 0.828 3.161 1.00 0.00 C ATOM 208 CD2 LEU A 10 5.991 3.157 3.144 1.00 0.00 C ATOM 0 H LEU A 10 5.320 2.335 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 10 7.077 4.438 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.696 1.485 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.352 2.658 1.786 1.00 0.00 H new ATOM 0 HG LEU A 10 5.508 1.617 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.136 0.558 3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.130 -0.036 2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.803 1.147 3.684 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.239 2.848 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.867 3.539 3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.580 3.940 2.507 1.00 0.00 H new ATOM 220 N GLY A 11 9.175 2.971 -0.709 1.00 0.00 N ATOM 221 CA GLY A 11 10.139 2.958 -1.790 1.00 0.00 C ATOM 222 C GLY A 11 10.411 4.338 -2.358 1.00 0.00 C ATOM 223 O GLY A 11 10.887 5.209 -1.599 1.00 0.00 O ATOM 224 OXT GLY A 11 10.152 4.546 -3.562 1.00 0.00 O ATOM 0 H GLY A 11 9.482 2.507 0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.074 2.528 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.775 2.309 -2.586 1.00 0.00 H new TER 228 GLY A 11