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+ -166:sc= -0.0149 (180deg=-0.27) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 MET CE :methyl -163:sc= -0.11 (180deg=-0.701) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.740 2.927 6.944 1.00 0.00 N ATOM 2 CA ARG A 1 -5.809 2.164 5.669 1.00 0.00 C ATOM 3 C ARG A 1 -7.096 2.476 4.913 1.00 0.00 C ATOM 4 O ARG A 1 -8.138 2.721 5.521 1.00 0.00 O ATOM 5 CB ARG A 1 -5.731 0.667 5.987 1.00 0.00 C ATOM 6 CG ARG A 1 -4.506 0.273 6.798 1.00 0.00 C ATOM 7 CD ARG A 1 -3.215 0.702 6.118 1.00 0.00 C ATOM 8 NE ARG A 1 -2.039 0.346 6.907 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.794 0.655 6.559 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.563 1.330 5.441 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.221 0.291 7.331 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.771 2.887 7.321 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.003 3.918 6.770 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.397 2.510 7.634 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.973 2.454 5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.627 0.375 6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.732 0.106 5.052 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.564 0.727 7.787 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.499 -0.807 6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.149 0.233 5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.231 1.780 5.956 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.181 -0.170 7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.342 1.613 4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.393 1.566 5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.047 -0.226 8.192 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.176 0.528 7.063 1.00 0.00 H new ATOM 27 N ARG A 2 -7.017 2.467 3.586 1.00 0.00 N ATOM 28 CA ARG A 2 -8.179 2.753 2.753 1.00 0.00 C ATOM 29 C ARG A 2 -8.156 1.939 1.463 1.00 0.00 C ATOM 30 O ARG A 2 -8.687 2.367 0.438 1.00 0.00 O ATOM 31 CB ARG A 2 -8.248 4.252 2.437 1.00 0.00 C ATOM 32 CG ARG A 2 -6.898 4.887 2.117 1.00 0.00 C ATOM 33 CD ARG A 2 -6.305 4.360 0.817 1.00 0.00 C ATOM 34 NE ARG A 2 -7.137 4.683 -0.341 1.00 0.00 N ATOM 35 CZ ARG A 2 -7.399 5.926 -0.741 1.00 0.00 C ATOM 36 NH1 ARG A 2 -6.886 6.962 -0.091 1.00 0.00 N ATOM 37 NH2 ARG A 2 -8.172 6.131 -1.799 1.00 0.00 N ATOM 0 H ARG A 2 -6.163 2.265 3.066 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.070 2.465 3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.918 4.403 1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.688 4.771 3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.015 5.969 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.205 4.693 2.935 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.310 4.782 0.676 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.186 3.279 0.886 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.540 3.912 -0.873 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.287 6.809 0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.090 7.912 -0.402 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.565 5.337 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.374 7.082 -2.107 1.00 0.00 H new ATOM 51 N TRP A 3 -7.551 0.754 1.527 1.00 0.00 N ATOM 52 CA TRP A 3 -7.470 -0.131 0.368 1.00 0.00 C ATOM 53 C TRP A 3 -6.821 -1.468 0.735 1.00 0.00 C ATOM 54 O TRP A 3 -7.207 -2.105 1.713 1.00 0.00 O ATOM 55 CB TRP A 3 -6.707 0.538 -0.784 1.00 0.00 C ATOM 56 CG TRP A 3 -5.374 1.103 -0.404 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.685 0.914 0.760 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.559 1.944 -1.221 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.504 1.611 0.723 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.402 2.246 -0.486 1.00 0.00 C ATOM 61 CE3 TRP A 3 -4.702 2.476 -2.505 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.395 3.055 -0.990 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -3.698 3.278 -3.006 1.00 0.00 C ATOM 64 CH2 TRP A 3 -2.556 3.562 -2.250 1.00 0.00 C ATOM 0 H TRP A 3 -7.110 0.385 2.370 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.489 -0.329 0.035 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.564 -0.193 -1.580 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.323 1.339 -1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.020 0.306 1.587 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.814 1.650 1.474 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.582 2.263 -3.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.513 3.277 -0.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.795 3.693 -3.998 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.787 4.194 -2.669 1.00 0.00 H new ATOM 75 N GLN A 4 -5.841 -1.888 -0.064 1.00 0.00 N ATOM 76 CA GLN A 4 -5.144 -3.146 0.165 1.00 0.00 C ATOM 77 C GLN A 4 -3.857 -3.199 -0.655 1.00 0.00 C ATOM 78 O GLN A 4 -3.624 -4.142 -1.410 1.00 0.00 O ATOM 79 CB GLN A 4 -6.051 -4.321 -0.199 1.00 0.00 C ATOM 80 CG GLN A 4 -6.586 -4.244 -1.617 1.00 0.00 C ATOM 81 CD GLN A 4 -7.487 -5.412 -1.968 1.00 0.00 C ATOM 82 OE1 GLN A 4 -8.513 -5.634 -1.326 1.00 0.00 O ATOM 83 NE2 GLN A 4 -7.105 -6.168 -2.992 1.00 0.00 N ATOM 0 H GLN A 4 -5.513 -1.370 -0.879 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.884 -3.214 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.497 -5.251 -0.076 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.889 -4.355 0.498 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.140 -3.313 -1.742 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.750 -4.213 -2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.246 -5.947 -3.497 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.670 -6.969 -3.273 1.00 0.00 H new ATOM 92 N TRP A 5 -3.034 -2.167 -0.500 1.00 0.00 N ATOM 93 CA TRP A 5 -1.763 -2.061 -1.216 1.00 0.00 C ATOM 94 C TRP A 5 -0.849 -3.250 -0.912 1.00 0.00 C ATOM 95 O TRP A 5 -1.309 -4.316 -0.504 1.00 0.00 O ATOM 96 CB TRP A 5 -1.065 -0.759 -0.822 1.00 0.00 C ATOM 97 CG TRP A 5 -0.796 -0.659 0.651 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.723 -0.591 1.649 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.485 -0.607 1.288 1.00 0.00 C ATOM 100 NE1 TRP A 5 -1.101 -0.503 2.869 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.257 -0.511 2.674 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.802 -0.635 0.822 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.299 -0.443 3.596 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.834 -0.567 1.738 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.578 -0.472 3.111 1.00 0.00 C ATOM 0 H TRP A 5 -3.226 -1.382 0.123 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.972 -2.063 -2.286 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.122 -0.680 -1.364 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.682 0.085 -1.131 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.793 -0.604 1.501 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.571 -0.442 3.772 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.009 -0.708 -0.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.104 -0.370 4.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.856 -0.587 1.389 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.407 -0.421 3.801 1.00 0.00 H new ATOM 116 N ARG A 6 0.455 -3.054 -1.099 1.00 0.00 N ATOM 117 CA ARG A 6 1.438 -4.103 -0.838 1.00 0.00 C ATOM 118 C ARG A 6 2.792 -3.502 -0.483 1.00 0.00 C ATOM 119 O ARG A 6 3.381 -3.841 0.543 1.00 0.00 O ATOM 120 CB ARG A 6 1.592 -5.021 -2.057 1.00 0.00 C ATOM 121 CG ARG A 6 0.344 -5.819 -2.398 1.00 0.00 C ATOM 122 CD ARG A 6 0.575 -6.731 -3.592 1.00 0.00 C ATOM 123 NE ARG A 6 1.656 -7.683 -3.350 1.00 0.00 N ATOM 124 CZ ARG A 6 2.036 -8.609 -4.227 1.00 0.00 C ATOM 125 NH1 ARG A 6 1.423 -8.712 -5.398 1.00 0.00 N ATOM 126 NH2 ARG A 6 3.032 -9.433 -3.932 1.00 0.00 N ATOM 0 H ARG A 6 0.856 -2.177 -1.431 1.00 0.00 H new ATOM 0 HA ARG A 6 1.077 -4.689 0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.870 -4.416 -2.920 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.414 -5.713 -1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.045 -6.415 -1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.478 -5.136 -2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.343 -7.274 -3.817 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.812 -6.128 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 6 2.148 -7.635 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.657 -8.080 -5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.718 -9.423 -6.067 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.507 -9.357 -3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.323 -10.143 -4.604 1.00 0.00 H new ATOM 140 N MET A 7 3.281 -2.607 -1.339 1.00 0.00 N ATOM 141 CA MET A 7 4.570 -1.958 -1.116 1.00 0.00 C ATOM 142 C MET A 7 4.842 -0.895 -2.179 1.00 0.00 C ATOM 143 O MET A 7 5.964 -0.765 -2.669 1.00 0.00 O ATOM 144 CB MET A 7 5.691 -3.000 -1.120 1.00 0.00 C ATOM 145 CG MET A 7 5.757 -3.817 -2.401 1.00 0.00 C ATOM 146 SD MET A 7 7.055 -5.068 -2.361 1.00 0.00 S ATOM 147 CE MET A 7 8.507 -4.044 -2.142 1.00 0.00 C ATOM 0 H MET A 7 2.804 -2.315 -2.192 1.00 0.00 H new ATOM 0 HA MET A 7 4.538 -1.467 -0.143 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.646 -2.495 -0.971 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.552 -3.675 -0.275 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.795 -4.302 -2.568 1.00 0.00 H new ATOM 0 HG3 MET A 7 5.928 -3.149 -3.245 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.398 -4.617 -2.397 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.438 -3.172 -2.792 1.00 0.00 H new ATOM 0 HE3 MET A 7 8.569 -3.719 -1.104 1.00 0.00 H new ATOM 157 N LYS A 8 3.810 -0.130 -2.527 1.00 0.00 N ATOM 158 CA LYS A 8 3.943 0.923 -3.526 1.00 0.00 C ATOM 159 C LYS A 8 4.381 2.227 -2.873 1.00 0.00 C ATOM 160 O LYS A 8 5.287 2.908 -3.356 1.00 0.00 O ATOM 161 CB LYS A 8 2.621 1.124 -4.267 1.00 0.00 C ATOM 162 CG LYS A 8 2.155 -0.111 -5.024 1.00 0.00 C ATOM 163 CD LYS A 8 3.147 -0.514 -6.105 1.00 0.00 C ATOM 164 CE LYS A 8 3.282 0.562 -7.172 1.00 0.00 C ATOM 165 NZ LYS A 8 4.226 0.160 -8.250 1.00 0.00 N ATOM 0 H LYS A 8 2.874 -0.221 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 8 4.705 0.620 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.852 1.413 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.729 1.951 -4.969 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.021 -0.937 -4.326 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.183 0.084 -5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.121 -0.703 -5.653 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.823 -1.447 -6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.303 0.768 -7.605 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.629 1.487 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.290 0.920 -8.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.167 -0.013 -7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.882 -0.709 -8.706 1.00 0.00 H new ATOM 179 N LYS A 9 3.730 2.564 -1.765 1.00 0.00 N ATOM 180 CA LYS A 9 4.044 3.782 -1.028 1.00 0.00 C ATOM 181 C LYS A 9 5.413 3.671 -0.365 1.00 0.00 C ATOM 182 O LYS A 9 6.174 4.638 -0.322 1.00 0.00 O ATOM 183 CB LYS A 9 2.968 4.055 0.023 1.00 0.00 C ATOM 184 CG LYS A 9 2.814 2.937 1.043 1.00 0.00 C ATOM 185 CD LYS A 9 1.659 3.202 1.996 1.00 0.00 C ATOM 186 CE LYS A 9 0.323 3.212 1.268 1.00 0.00 C ATOM 187 NZ LYS A 9 -0.813 3.473 2.194 1.00 0.00 N ATOM 0 H LYS A 9 2.979 2.008 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 9 4.069 4.614 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.209 4.981 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.013 4.211 -0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.650 1.992 0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.738 2.833 1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.645 2.438 2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.810 4.160 2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.340 3.975 0.490 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.173 2.253 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.705 3.472 1.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.845 2.731 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.684 4.399 2.649 1.00 0.00 H new ATOM 201 N LEU A 10 5.714 2.483 0.149 1.00 0.00 N ATOM 202 CA LEU A 10 6.989 2.233 0.813 1.00 0.00 C ATOM 203 C LEU A 10 8.156 2.524 -0.125 1.00 0.00 C ATOM 204 O LEU A 10 8.155 2.099 -1.281 1.00 0.00 O ATOM 205 CB LEU A 10 7.053 0.781 1.296 1.00 0.00 C ATOM 206 CG LEU A 10 8.312 0.408 2.085 1.00 0.00 C ATOM 207 CD1 LEU A 10 8.385 1.196 3.384 1.00 0.00 C ATOM 208 CD2 LEU A 10 8.337 -1.088 2.365 1.00 0.00 C ATOM 0 H LEU A 10 5.091 1.676 0.118 1.00 0.00 H new ATOM 0 HA LEU A 10 7.065 2.900 1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.181 0.584 1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.979 0.124 0.430 1.00 0.00 H new ATOM 0 HG LEU A 10 9.184 0.663 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.286 0.916 3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.412 2.263 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.509 0.975 3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.237 -1.338 2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.458 -1.364 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.334 -1.635 1.422 1.00 0.00 H new ATOM 220 N GLY A 11 9.148 3.252 0.377 1.00 0.00 N ATOM 221 CA GLY A 11 10.306 3.588 -0.431 1.00 0.00 C ATOM 222 C GLY A 11 11.268 4.514 0.287 1.00 0.00 C ATOM 223 O GLY A 11 11.249 5.729 -0.001 1.00 0.00 O ATOM 224 OXT GLY A 11 12.042 4.024 1.136 1.00 0.00 O ATOM 0 H GLY A 11 9.171 3.616 1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.828 2.673 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.975 4.060 -1.356 1.00 0.00 H new TER 228 GLY A 11