USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 Set 1.1: A 1 HIS :FLIP no HE2:sc= -0.589 F(o=-2.9,f=-0.59) USER MOD Set 1.2: A 5 GLN : amide:sc=-0.00438 K(o=-0.59,f=-1.3) USER MOD Single : A 1 HIS N :NH3+ -107:sc= -0.616 (180deg=-2.75!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.892 1.530 -0.427 1.00 0.00 N ATOM 2 CA HIS A 1 -10.718 1.391 -1.336 1.00 0.00 C ATOM 3 C HIS A 1 -9.743 0.321 -0.837 1.00 0.00 C ATOM 4 O HIS A 1 -9.395 0.291 0.343 1.00 0.00 O ATOM 5 CB HIS A 1 -10.010 2.748 -1.439 1.00 0.00 C ATOM 6 CG HIS A 1 -9.593 3.320 -0.118 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.776 2.866 1.146 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -8.906 4.509 0.001 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -9.202 3.781 1.994 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -8.683 4.762 1.279 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -12.732 1.117 -0.880 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.700 1.033 0.466 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.063 2.537 -0.233 1.00 0.00 H new ATOM 0 HA HIS A 1 -11.070 1.075 -2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.128 2.639 -2.071 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.673 3.455 -1.937 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -10.251 2.005 1.417 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.598 5.136 -0.822 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -9.179 3.710 3.071 1.00 0.00 H new ATOM 21 N PRO A 2 -9.293 -0.581 -1.730 1.00 0.00 N ATOM 22 CA PRO A 2 -8.366 -1.656 -1.380 1.00 0.00 C ATOM 23 C PRO A 2 -7.115 -1.151 -0.689 1.00 0.00 C ATOM 24 O PRO A 2 -7.030 0.004 -0.270 1.00 0.00 O ATOM 25 CB PRO A 2 -7.996 -2.278 -2.737 1.00 0.00 C ATOM 26 CG PRO A 2 -8.432 -1.273 -3.744 1.00 0.00 C ATOM 27 CD PRO A 2 -9.650 -0.647 -3.149 1.00 0.00 C ATOM 0 HA PRO A 2 -8.821 -2.355 -0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.925 -2.469 -2.806 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.501 -3.233 -2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.654 -0.532 -3.926 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.655 -1.743 -4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.847 0.340 -3.567 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.543 -1.249 -3.318 1.00 0.00 H new ATOM 35 N LEU A 3 -6.145 -2.041 -0.581 1.00 0.00 N ATOM 36 CA LEU A 3 -4.872 -1.723 0.056 1.00 0.00 C ATOM 37 C LEU A 3 -3.844 -1.203 -0.946 1.00 0.00 C ATOM 38 O LEU A 3 -2.642 -1.224 -0.677 1.00 0.00 O ATOM 39 CB LEU A 3 -4.317 -2.944 0.798 1.00 0.00 C ATOM 40 CG LEU A 3 -4.153 -4.213 -0.045 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.139 -4.002 -1.161 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.742 -5.383 0.835 1.00 0.00 C ATOM 0 H LEU A 3 -6.212 -2.998 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.064 -0.927 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.346 -2.681 1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.977 -3.169 1.636 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.115 -4.442 -0.504 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.043 -4.918 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.475 -3.193 -1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.172 -3.743 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.629 -6.277 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.794 -5.156 1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.507 -5.556 1.592 1.00 0.00 H new ATOM 54 N LYS A 4 -4.311 -0.743 -2.102 1.00 0.00 N ATOM 55 CA LYS A 4 -3.413 -0.231 -3.132 1.00 0.00 C ATOM 56 C LYS A 4 -2.527 0.882 -2.593 1.00 0.00 C ATOM 57 O LYS A 4 -1.450 1.149 -3.120 1.00 0.00 O ATOM 58 CB LYS A 4 -4.210 0.292 -4.319 1.00 0.00 C ATOM 59 CG LYS A 4 -5.097 -0.755 -4.959 1.00 0.00 C ATOM 60 CD LYS A 4 -5.834 -0.196 -6.164 1.00 0.00 C ATOM 61 CE LYS A 4 -6.670 -1.263 -6.849 1.00 0.00 C ATOM 62 NZ LYS A 4 -7.399 -0.725 -8.031 1.00 0.00 N ATOM 0 H LYS A 4 -5.300 -0.714 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.778 -1.057 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.827 1.129 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.519 0.679 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.492 -1.609 -5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.818 -1.120 -4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.477 0.626 -5.849 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.115 0.215 -6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.025 -2.083 -7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.386 -1.675 -6.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.957 -1.485 -8.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.034 0.041 -7.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.715 -0.355 -8.722 1.00 0.00 H new ATOM 76 N GLN A 5 -2.991 1.532 -1.547 1.00 0.00 N ATOM 77 CA GLN A 5 -2.244 2.618 -0.938 1.00 0.00 C ATOM 78 C GLN A 5 -1.318 2.108 0.157 1.00 0.00 C ATOM 79 O GLN A 5 -0.703 2.895 0.877 1.00 0.00 O ATOM 80 CB GLN A 5 -3.202 3.646 -0.360 1.00 0.00 C ATOM 81 CG GLN A 5 -4.226 3.042 0.585 1.00 0.00 C ATOM 82 CD GLN A 5 -5.150 4.084 1.189 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.864 4.786 0.474 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.140 4.187 2.512 1.00 0.00 N ATOM 0 H GLN A 5 -3.884 1.329 -1.098 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.633 3.081 -1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.631 4.407 0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.722 4.149 -1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.820 2.303 0.047 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.709 2.513 1.385 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.532 3.584 3.066 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.741 4.869 2.975 1.00 0.00 H new ATOM 93 N TYR A 6 -1.216 0.790 0.280 1.00 0.00 N ATOM 94 CA TYR A 6 -0.355 0.197 1.294 1.00 0.00 C ATOM 95 C TYR A 6 1.049 -0.037 0.765 1.00 0.00 C ATOM 96 O TYR A 6 2.015 -0.041 1.526 1.00 0.00 O ATOM 97 CB TYR A 6 -0.950 -1.108 1.822 1.00 0.00 C ATOM 98 CG TYR A 6 -2.177 -0.907 2.683 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.298 -0.254 2.190 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.210 -1.367 3.993 1.00 0.00 C ATOM 101 CE1 TYR A 6 -4.417 -0.063 2.980 1.00 0.00 C ATOM 102 CE2 TYR A 6 -3.325 -1.182 4.788 1.00 0.00 C ATOM 103 CZ TYR A 6 -4.426 -0.530 4.276 1.00 0.00 C ATOM 104 OH TYR A 6 -5.538 -0.344 5.063 1.00 0.00 O ATOM 0 H TYR A 6 -1.714 0.118 -0.304 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.289 0.906 2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.209 -1.748 0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.192 -1.636 2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.296 0.111 1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.349 -1.878 4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.280 0.450 2.583 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.334 -1.546 5.805 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.381 -0.734 5.948 1.00 0.00 H new ATOM 114 N TRP A 7 1.160 -0.221 -0.541 1.00 0.00 N ATOM 115 CA TRP A 7 2.459 -0.440 -1.155 1.00 0.00 C ATOM 116 C TRP A 7 3.075 0.872 -1.614 1.00 0.00 C ATOM 117 O TRP A 7 3.399 1.047 -2.789 1.00 0.00 O ATOM 118 CB TRP A 7 2.371 -1.435 -2.304 1.00 0.00 C ATOM 119 CG TRP A 7 1.391 -1.056 -3.354 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.039 -1.082 -3.266 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.705 -0.564 -4.644 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.516 -0.671 -4.459 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.498 -0.337 -5.320 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.903 -0.308 -5.285 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.460 0.141 -6.627 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.876 0.172 -6.580 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.659 0.391 -7.243 1.00 0.00 C ATOM 0 H TRP A 7 0.374 -0.223 -1.191 1.00 0.00 H new ATOM 0 HA TRP A 7 3.113 -0.871 -0.396 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.356 -1.537 -2.760 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.102 -2.413 -1.905 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.520 -1.380 -2.392 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.514 -0.623 -4.667 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.843 -0.480 -4.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.478 0.308 -7.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.805 0.382 -7.089 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.667 0.763 -8.257 1.00 0.00 H new ATOM 138 N TRP A 8 3.228 1.792 -0.673 1.00 0.00 N ATOM 139 CA TRP A 8 3.799 3.099 -0.963 1.00 0.00 C ATOM 140 C TRP A 8 5.155 3.267 -0.289 1.00 0.00 C ATOM 141 O TRP A 8 5.961 4.099 -0.698 1.00 0.00 O ATOM 142 CB TRP A 8 2.854 4.190 -0.466 1.00 0.00 C ATOM 143 CG TRP A 8 3.267 5.568 -0.886 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.414 6.025 -2.165 1.00 0.00 C ATOM 145 CD2 TRP A 8 3.585 6.669 -0.026 1.00 0.00 C ATOM 146 NE1 TRP A 8 3.806 7.341 -2.152 1.00 0.00 N ATOM 147 CE2 TRP A 8 3.917 7.760 -0.852 1.00 0.00 C ATOM 148 CE3 TRP A 8 3.621 6.838 1.361 1.00 0.00 C ATOM 149 CZ2 TRP A 8 4.279 9.001 -0.335 1.00 0.00 C ATOM 150 CZ3 TRP A 8 3.981 8.071 1.873 1.00 0.00 C ATOM 151 CH2 TRP A 8 4.305 9.139 1.026 1.00 0.00 C ATOM 0 H TRP A 8 2.963 1.656 0.303 1.00 0.00 H new ATOM 0 HA TRP A 8 3.934 3.180 -2.041 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.850 3.989 -0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.803 4.149 0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.246 5.438 -3.056 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.986 7.914 -2.977 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.372 6.020 2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.530 9.826 -0.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.013 8.213 2.943 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.581 10.090 1.456 1.00 0.00 H new ATOM 162 N ARG A 9 5.386 2.475 0.754 1.00 0.00 N ATOM 163 CA ARG A 9 6.634 2.532 1.514 1.00 0.00 C ATOM 164 C ARG A 9 6.948 1.211 2.227 1.00 0.00 C ATOM 165 O ARG A 9 8.086 0.743 2.187 1.00 0.00 O ATOM 166 CB ARG A 9 6.589 3.664 2.550 1.00 0.00 C ATOM 167 CG ARG A 9 6.515 5.072 1.968 1.00 0.00 C ATOM 168 CD ARG A 9 7.835 5.509 1.341 1.00 0.00 C ATOM 169 NE ARG A 9 8.179 4.751 0.141 1.00 0.00 N ATOM 170 CZ ARG A 9 9.316 4.905 -0.533 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.234 5.766 -0.110 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.539 4.194 -1.629 1.00 0.00 N ATOM 0 H ARG A 9 4.721 1.781 1.095 1.00 0.00 H new ATOM 0 HA ARG A 9 7.426 2.722 0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.725 3.509 3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.476 3.594 3.180 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.727 5.111 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.239 5.774 2.755 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.778 6.568 1.090 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.633 5.398 2.075 1.00 0.00 H new ATOM 0 HE ARG A 9 7.508 4.063 -0.201 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.069 6.313 0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.104 5.880 -0.630 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.839 3.528 -1.956 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.411 4.313 -2.145 1.00 0.00 H new ATOM 186 N PRO A 10 5.962 0.603 2.909 1.00 0.00 N ATOM 187 CA PRO A 10 6.161 -0.639 3.641 1.00 0.00 C ATOM 188 C PRO A 10 5.880 -1.877 2.806 1.00 0.00 C ATOM 189 O PRO A 10 6.719 -2.771 2.717 1.00 0.00 O ATOM 190 CB PRO A 10 5.170 -0.516 4.800 1.00 0.00 C ATOM 191 CG PRO A 10 4.146 0.498 4.371 1.00 0.00 C ATOM 192 CD PRO A 10 4.585 1.073 3.045 1.00 0.00 C ATOM 0 HA PRO A 10 7.197 -0.766 3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.701 -1.476 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.675 -0.197 5.712 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.165 0.033 4.278 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.055 1.287 5.117 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.958 0.720 2.227 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.530 2.162 3.042 1.00 0.00 H new ATOM 200 N SER A 11 4.715 -1.924 2.178 1.00 0.00 N ATOM 201 CA SER A 11 4.364 -3.054 1.333 1.00 0.00 C ATOM 202 C SER A 11 5.015 -2.902 -0.040 1.00 0.00 C ATOM 203 O SER A 11 4.565 -3.495 -1.020 1.00 0.00 O ATOM 204 CB SER A 11 2.844 -3.166 1.190 1.00 0.00 C ATOM 205 OG SER A 11 2.228 -3.361 2.451 1.00 0.00 O ATOM 0 H SER A 11 4.001 -1.198 2.237 1.00 0.00 H new ATOM 0 HA SER A 11 4.733 -3.967 1.800 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.451 -2.261 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.598 -3.997 0.529 1.00 0.00 H new ATOM 0 HG SER A 11 1.257 -3.428 2.334 1.00 0.00 H new ATOM 211 N ILE A 12 6.077 -2.095 -0.102 1.00 0.00 N ATOM 212 CA ILE A 12 6.790 -1.857 -1.355 1.00 0.00 C ATOM 213 C ILE A 12 5.895 -1.127 -2.355 1.00 0.00 C ATOM 214 O ILE A 12 5.459 -1.765 -3.338 1.00 0.00 O ATOM 215 CB ILE A 12 7.304 -3.173 -1.989 1.00 0.00 C ATOM 216 CG1 ILE A 12 8.305 -3.873 -1.065 1.00 0.00 C ATOM 217 CG2 ILE A 12 7.944 -2.900 -3.343 1.00 0.00 C ATOM 218 CD1 ILE A 12 7.720 -4.307 0.260 1.00 0.00 C ATOM 219 OXT ILE A 12 5.640 0.077 -2.149 1.00 0.00 O ATOM 0 H ILE A 12 6.460 -1.597 0.701 1.00 0.00 H new ATOM 0 HA ILE A 12 7.652 -1.235 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 12 6.448 -3.833 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.706 -4.748 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 12 9.143 -3.201 -0.878 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.299 -3.837 -3.773 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.208 -2.451 -4.010 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.784 -2.217 -3.217 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.492 -4.794 0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.345 -3.435 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.902 -5.005 0.085 1.00 0.00 H new