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+ -147:sc= -0.0685 (180deg=-0.614) USER MOD Single : A 4 GLN : amide:sc= -1.09! K(o=-1.1!,f=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= -0.0301 (180deg=-0.208) USER MOD Single : A 9 LYS NZ :NH3+ -156:sc= -3.78! (180deg=-5.61!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.365 -0.973 6.172 1.00 0.00 N ATOM 2 CA ARG A 1 -6.905 0.439 6.107 1.00 0.00 C ATOM 3 C ARG A 1 -7.509 1.147 4.889 1.00 0.00 C ATOM 4 O ARG A 1 -8.691 0.971 4.593 1.00 0.00 O ATOM 5 CB ARG A 1 -5.373 0.443 6.049 1.00 0.00 C ATOM 6 CG ARG A 1 -4.726 -0.360 7.165 1.00 0.00 C ATOM 7 CD ARG A 1 -3.208 -0.282 7.104 1.00 0.00 C ATOM 8 NE ARG A 1 -2.720 1.082 7.288 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.430 1.409 7.312 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.502 0.474 7.156 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.067 2.671 7.492 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.450 -1.265 7.167 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.291 -1.058 5.706 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.677 -1.585 5.689 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.237 0.983 6.991 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.052 0.041 5.088 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.017 1.472 6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.071 0.012 8.129 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.040 -1.401 7.094 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.781 -0.926 7.873 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.864 -0.663 6.142 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.407 1.827 7.405 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.776 -0.499 7.017 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.486 0.728 7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.777 3.394 7.612 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.078 2.920 7.510 1.00 0.00 H new ATOM 27 N ARG A 2 -6.703 1.940 4.185 1.00 0.00 N ATOM 28 CA ARG A 2 -7.181 2.656 3.006 1.00 0.00 C ATOM 29 C ARG A 2 -7.585 1.676 1.909 1.00 0.00 C ATOM 30 O ARG A 2 -8.538 1.918 1.166 1.00 0.00 O ATOM 31 CB ARG A 2 -6.106 3.613 2.490 1.00 0.00 C ATOM 32 CG ARG A 2 -6.522 4.382 1.246 1.00 0.00 C ATOM 33 CD ARG A 2 -5.462 5.391 0.833 1.00 0.00 C ATOM 34 NE ARG A 2 -4.169 4.761 0.587 1.00 0.00 N ATOM 35 CZ ARG A 2 -3.082 5.432 0.216 1.00 0.00 C ATOM 36 NH1 ARG A 2 -3.139 6.744 0.039 1.00 0.00 N ATOM 37 NH2 ARG A 2 -1.938 4.789 0.021 1.00 0.00 N ATOM 0 H ARG A 2 -5.721 2.102 4.410 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.058 3.237 3.291 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.854 4.322 3.278 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.201 3.046 2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.699 3.684 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.463 4.898 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.789 5.911 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.355 6.144 1.614 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.095 3.751 0.706 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.017 7.241 0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.305 7.257 -0.245 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.891 3.779 0.156 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.105 5.305 -0.263 1.00 0.00 H new ATOM 51 N TRP A 3 -6.854 0.571 1.815 1.00 0.00 N ATOM 52 CA TRP A 3 -7.128 -0.452 0.811 1.00 0.00 C ATOM 53 C TRP A 3 -6.366 -1.745 1.122 1.00 0.00 C ATOM 54 O TRP A 3 -6.426 -2.253 2.242 1.00 0.00 O ATOM 55 CB TRP A 3 -6.776 0.059 -0.595 1.00 0.00 C ATOM 56 CG TRP A 3 -5.388 0.604 -0.731 1.00 0.00 C ATOM 57 CD1 TRP A 3 -4.398 0.615 0.210 1.00 0.00 C ATOM 58 CD2 TRP A 3 -4.836 1.209 -1.901 1.00 0.00 C ATOM 59 NE1 TRP A 3 -3.272 1.206 -0.302 1.00 0.00 N ATOM 60 CE2 TRP A 3 -3.515 1.575 -1.598 1.00 0.00 C ATOM 61 CE3 TRP A 3 -5.335 1.480 -3.178 1.00 0.00 C ATOM 62 CZ2 TRP A 3 -2.688 2.197 -2.520 1.00 0.00 C ATOM 63 CZ3 TRP A 3 -4.508 2.097 -4.097 1.00 0.00 C ATOM 64 CH2 TRP A 3 -3.197 2.450 -3.763 1.00 0.00 C ATOM 0 H TRP A 3 -6.064 0.360 2.424 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.195 -0.674 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.903 -0.757 -1.306 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -7.487 0.837 -0.873 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.489 0.217 1.210 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.396 1.348 0.201 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.348 1.212 -3.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.675 2.473 -2.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.880 2.310 -5.088 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.574 2.932 -4.502 1.00 0.00 H new ATOM 75 N GLN A 4 -5.657 -2.276 0.127 1.00 0.00 N ATOM 76 CA GLN A 4 -4.897 -3.509 0.296 1.00 0.00 C ATOM 77 C GLN A 4 -3.625 -3.482 -0.549 1.00 0.00 C ATOM 78 O GLN A 4 -3.355 -4.406 -1.319 1.00 0.00 O ATOM 79 CB GLN A 4 -5.758 -4.711 -0.092 1.00 0.00 C ATOM 80 CG GLN A 4 -6.313 -4.616 -1.503 1.00 0.00 C ATOM 81 CD GLN A 4 -7.184 -5.802 -1.888 1.00 0.00 C ATOM 82 OE1 GLN A 4 -7.707 -5.862 -3.000 1.00 0.00 O ATOM 83 NE2 GLN A 4 -7.346 -6.753 -0.971 1.00 0.00 N ATOM 0 H GLN A 4 -5.594 -1.869 -0.806 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.611 -3.596 1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.164 -5.620 -0.002 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.585 -4.800 0.612 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.897 -3.700 -1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.485 -4.539 -2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.895 -6.666 -0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.921 -7.569 -1.179 1.00 0.00 H new ATOM 92 N TRP A 5 -2.851 -2.412 -0.401 1.00 0.00 N ATOM 93 CA TRP A 5 -1.605 -2.244 -1.146 1.00 0.00 C ATOM 94 C TRP A 5 -0.611 -3.364 -0.835 1.00 0.00 C ATOM 95 O TRP A 5 -1.000 -4.454 -0.413 1.00 0.00 O ATOM 96 CB TRP A 5 -0.984 -0.885 -0.811 1.00 0.00 C ATOM 97 CG TRP A 5 -0.692 -0.707 0.649 1.00 0.00 C ATOM 98 CD1 TRP A 5 -1.605 -0.642 1.663 1.00 0.00 C ATOM 99 CD2 TRP A 5 0.596 -0.561 1.258 1.00 0.00 C ATOM 100 NE1 TRP A 5 -0.964 -0.468 2.865 1.00 0.00 N ATOM 101 CE2 TRP A 5 0.388 -0.414 2.643 1.00 0.00 C ATOM 102 CE3 TRP A 5 1.906 -0.541 0.769 1.00 0.00 C ATOM 103 CZ2 TRP A 5 1.439 -0.250 3.542 1.00 0.00 C ATOM 104 CZ3 TRP A 5 2.949 -0.378 1.661 1.00 0.00 C ATOM 105 CH2 TRP A 5 2.710 -0.235 3.034 1.00 0.00 C ATOM 0 H TRP A 5 -3.066 -1.642 0.233 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.837 -2.290 -2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.059 -0.767 -1.376 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.660 -0.095 -1.138 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.675 -0.717 1.538 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.419 -0.391 3.775 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.099 -0.651 -0.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.258 -0.139 4.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.964 -0.361 1.294 1.00 0.00 H new ATOM 0 HH2 TRP A 5 3.546 -0.110 3.706 1.00 0.00 H new ATOM 116 N ARG A 6 0.675 -3.087 -1.040 1.00 0.00 N ATOM 117 CA ARG A 6 1.725 -4.072 -0.783 1.00 0.00 C ATOM 118 C ARG A 6 3.034 -3.383 -0.409 1.00 0.00 C ATOM 119 O ARG A 6 3.592 -3.629 0.661 1.00 0.00 O ATOM 120 CB ARG A 6 1.945 -4.953 -2.018 1.00 0.00 C ATOM 121 CG ARG A 6 0.728 -5.770 -2.417 1.00 0.00 C ATOM 122 CD ARG A 6 0.979 -6.565 -3.687 1.00 0.00 C ATOM 123 NE ARG A 6 -0.197 -7.336 -4.084 1.00 0.00 N ATOM 124 CZ ARG A 6 -0.265 -8.065 -5.194 1.00 0.00 C ATOM 125 NH1 ARG A 6 0.769 -8.116 -6.025 1.00 0.00 N ATOM 126 NH2 ARG A 6 -1.370 -8.741 -5.476 1.00 0.00 N ATOM 0 H ARG A 6 1.016 -2.189 -1.383 1.00 0.00 H new ATOM 0 HA ARG A 6 1.404 -4.696 0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.236 -4.320 -2.856 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.777 -5.630 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.465 -6.451 -1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.124 -5.106 -2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.257 -5.885 -4.493 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.821 -7.239 -3.533 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.014 -7.314 -3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.620 -7.595 -5.813 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.713 -8.676 -6.875 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.168 -8.702 -4.842 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.422 -9.300 -6.327 1.00 0.00 H new ATOM 140 N MET A 7 3.514 -2.516 -1.298 1.00 0.00 N ATOM 141 CA MET A 7 4.757 -1.785 -1.069 1.00 0.00 C ATOM 142 C MET A 7 5.016 -0.786 -2.193 1.00 0.00 C ATOM 143 O MET A 7 6.157 -0.594 -2.617 1.00 0.00 O ATOM 144 CB MET A 7 5.932 -2.760 -0.956 1.00 0.00 C ATOM 145 CG MET A 7 6.076 -3.675 -2.161 1.00 0.00 C ATOM 146 SD MET A 7 7.459 -4.822 -2.006 1.00 0.00 S ATOM 147 CE MET A 7 7.289 -5.759 -3.524 1.00 0.00 C ATOM 0 H MET A 7 3.059 -2.303 -2.186 1.00 0.00 H new ATOM 0 HA MET A 7 4.659 -1.234 -0.134 1.00 0.00 H new ATOM 0 HB2 MET A 7 6.854 -2.193 -0.828 1.00 0.00 H new ATOM 0 HB3 MET A 7 5.805 -3.368 -0.061 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.154 -4.241 -2.294 1.00 0.00 H new ATOM 0 HG3 MET A 7 6.211 -3.069 -3.057 1.00 0.00 H new ATOM 0 HE1 MET A 7 8.075 -6.512 -3.577 1.00 0.00 H new ATOM 0 HE2 MET A 7 6.315 -6.249 -3.542 1.00 0.00 H new ATOM 0 HE3 MET A 7 7.373 -5.087 -4.378 1.00 0.00 H new ATOM 157 N LYS A 8 3.951 -0.153 -2.673 1.00 0.00 N ATOM 158 CA LYS A 8 4.067 0.826 -3.749 1.00 0.00 C ATOM 159 C LYS A 8 4.126 2.243 -3.195 1.00 0.00 C ATOM 160 O LYS A 8 5.005 3.025 -3.556 1.00 0.00 O ATOM 161 CB LYS A 8 2.887 0.696 -4.714 1.00 0.00 C ATOM 162 CG LYS A 8 2.824 -0.645 -5.430 1.00 0.00 C ATOM 163 CD LYS A 8 4.055 -0.884 -6.294 1.00 0.00 C ATOM 164 CE LYS A 8 4.220 0.199 -7.350 1.00 0.00 C ATOM 165 NZ LYS A 8 3.027 0.299 -8.237 1.00 0.00 N ATOM 0 H LYS A 8 3.000 -0.299 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 8 4.994 0.626 -4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.960 0.846 -4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.948 1.491 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.735 -1.445 -4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.930 -0.683 -6.053 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.943 -0.915 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.976 -1.857 -6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.390 1.159 -6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.103 -0.013 -7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.243 0.923 -9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.777 -0.647 -8.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.227 0.690 -7.700 1.00 0.00 H new ATOM 179 N LYS A 9 3.180 2.567 -2.321 1.00 0.00 N ATOM 180 CA LYS A 9 3.121 3.893 -1.720 1.00 0.00 C ATOM 181 C LYS A 9 4.293 4.115 -0.769 1.00 0.00 C ATOM 182 O LYS A 9 4.845 5.213 -0.694 1.00 0.00 O ATOM 183 CB LYS A 9 1.780 4.094 -0.998 1.00 0.00 C ATOM 184 CG LYS A 9 1.494 3.072 0.095 1.00 0.00 C ATOM 185 CD LYS A 9 2.135 3.451 1.425 1.00 0.00 C ATOM 186 CE LYS A 9 1.425 4.625 2.089 1.00 0.00 C ATOM 187 NZ LYS A 9 1.541 5.880 1.294 1.00 0.00 N ATOM 0 H LYS A 9 2.445 1.930 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 9 3.196 4.634 -2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.764 5.092 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.976 4.056 -1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.416 2.978 0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.863 2.096 -0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.116 2.591 2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.182 3.706 1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.372 4.380 2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.845 4.786 3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.424 6.701 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.477 5.920 0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.803 5.896 0.561 1.00 0.00 H new ATOM 201 N LEU A 10 4.669 3.064 -0.045 1.00 0.00 N ATOM 202 CA LEU A 10 5.777 3.143 0.900 1.00 0.00 C ATOM 203 C LEU A 10 7.104 3.311 0.167 1.00 0.00 C ATOM 204 O LEU A 10 7.364 2.634 -0.830 1.00 0.00 O ATOM 205 CB LEU A 10 5.815 1.888 1.777 1.00 0.00 C ATOM 206 CG LEU A 10 6.875 1.894 2.880 1.00 0.00 C ATOM 207 CD1 LEU A 10 6.610 3.018 3.871 1.00 0.00 C ATOM 208 CD2 LEU A 10 6.909 0.550 3.592 1.00 0.00 C ATOM 0 H LEU A 10 4.222 2.148 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 10 5.623 4.015 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.836 1.757 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.985 1.022 1.137 1.00 0.00 H new ATOM 0 HG LEU A 10 7.849 2.065 2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.374 3.006 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.637 3.975 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.629 2.879 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.668 0.571 4.374 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.935 0.350 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.148 -0.236 2.875 1.00 0.00 H new ATOM 220 N GLY A 11 7.941 4.216 0.663 1.00 0.00 N ATOM 221 CA GLY A 11 9.231 4.455 0.039 1.00 0.00 C ATOM 222 C GLY A 11 10.041 5.510 0.766 1.00 0.00 C ATOM 223 O GLY A 11 9.609 5.947 1.852 1.00 0.00 O ATOM 224 OXT GLY A 11 11.111 5.898 0.249 1.00 0.00 O ATOM 0 H GLY A 11 7.750 4.788 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.796 3.523 0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.079 4.766 -0.994 1.00 0.00 H new TER 228 GLY A 11