USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 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 Single : A 1 HIS : no HD1:sc= -0.0438 X(o=-0.044,f=-0.044) USER MOD Single : A 1 HIS N :NH3+ -144:sc= 0 (180deg=-0.577) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=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 -5.594 7.928 1.291 1.00 0.00 N ATOM 2 CA HIS A 1 -5.335 6.790 2.211 1.00 0.00 C ATOM 3 C HIS A 1 -5.613 5.454 1.526 1.00 0.00 C ATOM 4 O HIS A 1 -6.640 4.822 1.772 1.00 0.00 O ATOM 5 CB HIS A 1 -6.227 6.947 3.443 1.00 0.00 C ATOM 6 CG HIS A 1 -5.986 8.216 4.200 1.00 0.00 C ATOM 7 ND1 HIS A 1 -4.767 8.540 4.758 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.816 9.247 4.489 1.00 0.00 C ATOM 9 CE1 HIS A 1 -4.858 9.714 5.358 1.00 0.00 C ATOM 10 NE2 HIS A 1 -6.090 10.164 5.208 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.899 8.682 1.467 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.511 7.604 0.306 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.553 8.296 1.455 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.285 6.797 2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.271 6.912 3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -6.064 6.100 4.109 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.855 9.332 4.206 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.060 10.219 5.882 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -6.445 11.050 5.568 1.00 0.00 H new ATOM 21 N PRO A 2 -4.697 5.005 0.649 1.00 0.00 N ATOM 22 CA PRO A 2 -4.851 3.739 -0.072 1.00 0.00 C ATOM 23 C PRO A 2 -4.580 2.529 0.816 1.00 0.00 C ATOM 24 O PRO A 2 -3.496 1.945 0.775 1.00 0.00 O ATOM 25 CB PRO A 2 -3.801 3.839 -1.178 1.00 0.00 C ATOM 26 CG PRO A 2 -2.740 4.714 -0.610 1.00 0.00 C ATOM 27 CD PRO A 2 -3.442 5.695 0.293 1.00 0.00 C ATOM 0 HA PRO A 2 -5.867 3.596 -0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.407 2.857 -1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.223 4.267 -2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.009 4.128 -0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.198 5.232 -1.401 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.846 5.924 1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.635 6.640 -0.215 1.00 0.00 H new ATOM 35 N LEU A 3 -5.572 2.156 1.618 1.00 0.00 N ATOM 36 CA LEU A 3 -5.441 1.014 2.517 1.00 0.00 C ATOM 37 C LEU A 3 -6.016 -0.258 1.896 1.00 0.00 C ATOM 38 O LEU A 3 -5.800 -1.358 2.406 1.00 0.00 O ATOM 39 CB LEU A 3 -6.110 1.319 3.862 1.00 0.00 C ATOM 40 CG LEU A 3 -7.605 1.650 3.805 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.409 0.494 3.232 1.00 0.00 C ATOM 42 CD2 LEU A 3 -8.118 2.025 5.187 1.00 0.00 C ATOM 0 H LEU A 3 -6.475 2.627 1.664 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.379 0.839 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.973 0.459 4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.589 2.158 4.323 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.733 2.504 3.140 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.465 0.763 3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.065 0.277 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.275 -0.388 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.181 2.257 5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.965 1.190 5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.575 2.897 5.552 1.00 0.00 H new ATOM 54 N LYS A 4 -6.747 -0.107 0.795 1.00 0.00 N ATOM 55 CA LYS A 4 -7.346 -1.248 0.112 1.00 0.00 C ATOM 56 C LYS A 4 -6.472 -1.700 -1.054 1.00 0.00 C ATOM 57 O LYS A 4 -6.762 -1.400 -2.212 1.00 0.00 O ATOM 58 CB LYS A 4 -8.747 -0.889 -0.392 1.00 0.00 C ATOM 59 CG LYS A 4 -9.444 -2.028 -1.118 1.00 0.00 C ATOM 60 CD LYS A 4 -10.828 -1.618 -1.596 1.00 0.00 C ATOM 61 CE LYS A 4 -11.526 -2.757 -2.322 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.882 -2.365 -2.795 1.00 0.00 N ATOM 0 H LYS A 4 -6.938 0.794 0.357 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.424 -2.069 0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.360 -0.580 0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.674 -0.033 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.841 -2.341 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.527 -2.888 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.431 -1.305 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.745 -0.758 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.921 -3.070 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.608 -3.616 -1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.325 -3.169 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.468 -2.090 -1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.802 -1.562 -3.451 1.00 0.00 H new ATOM 76 N GLN A 5 -5.403 -2.424 -0.737 1.00 0.00 N ATOM 77 CA GLN A 5 -4.482 -2.921 -1.757 1.00 0.00 C ATOM 78 C GLN A 5 -3.341 -3.717 -1.133 1.00 0.00 C ATOM 79 O GLN A 5 -2.789 -4.622 -1.758 1.00 0.00 O ATOM 80 CB GLN A 5 -3.916 -1.759 -2.579 1.00 0.00 C ATOM 81 CG GLN A 5 -2.946 -2.196 -3.666 1.00 0.00 C ATOM 82 CD GLN A 5 -2.402 -1.027 -4.464 1.00 0.00 C ATOM 83 OE1 GLN A 5 -3.156 -0.284 -5.092 1.00 0.00 O ATOM 84 NE2 GLN A 5 -1.084 -0.860 -4.443 1.00 0.00 N ATOM 0 H GLN A 5 -5.152 -2.680 0.218 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.044 -3.585 -2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.741 -1.214 -3.038 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.409 -1.065 -1.909 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.117 -2.739 -3.212 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.449 -2.889 -4.340 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.497 -1.501 -3.908 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.659 -0.091 -4.961 1.00 0.00 H new ATOM 93 N TYR A 6 -2.991 -3.369 0.099 1.00 0.00 N ATOM 94 CA TYR A 6 -1.913 -4.042 0.817 1.00 0.00 C ATOM 95 C TYR A 6 -0.566 -3.765 0.157 1.00 0.00 C ATOM 96 O TYR A 6 -0.073 -4.568 -0.634 1.00 0.00 O ATOM 97 CB TYR A 6 -2.164 -5.554 0.880 1.00 0.00 C ATOM 98 CG TYR A 6 -3.448 -5.949 1.586 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.305 -4.994 2.128 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.801 -7.287 1.712 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.471 -5.364 2.771 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.966 -7.663 2.354 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.797 -6.698 2.880 1.00 0.00 C ATOM 104 OH TYR A 6 -6.957 -7.069 3.521 1.00 0.00 O ATOM 0 H TYR A 6 -3.441 -2.620 0.625 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.891 -3.648 1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.186 -5.949 -0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.324 -6.028 1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.054 -3.947 2.044 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.153 -8.047 1.301 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.124 -4.611 3.186 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.224 -8.708 2.443 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.039 -8.046 3.510 1.00 0.00 H new ATOM 114 N TRP A 7 0.021 -2.619 0.490 1.00 0.00 N ATOM 115 CA TRP A 7 1.311 -2.230 -0.069 1.00 0.00 C ATOM 116 C TRP A 7 2.405 -3.206 0.350 1.00 0.00 C ATOM 117 O TRP A 7 2.167 -4.121 1.137 1.00 0.00 O ATOM 118 CB TRP A 7 1.676 -0.814 0.383 1.00 0.00 C ATOM 119 CG TRP A 7 1.779 -0.675 1.871 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.627 -1.350 2.701 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.005 0.194 2.707 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.430 -0.955 4.002 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.439 -0.008 4.032 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.011 1.123 2.467 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.892 0.685 5.108 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.553 1.810 3.536 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.100 1.588 4.843 1.00 0.00 C ATOM 0 H TRP A 7 -0.376 -1.944 1.144 1.00 0.00 H new ATOM 0 HA TRP A 7 1.229 -2.251 -1.156 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.627 -0.530 -0.068 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.926 -0.117 0.011 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.348 -2.088 2.381 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.938 -1.308 4.813 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.366 1.301 1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.239 0.515 6.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.339 2.530 3.361 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.543 2.141 5.658 1.00 0.00 H new ATOM 138 N TRP A 8 3.606 -3.002 -0.182 1.00 0.00 N ATOM 139 CA TRP A 8 4.740 -3.862 0.136 1.00 0.00 C ATOM 140 C TRP A 8 5.998 -3.005 0.307 1.00 0.00 C ATOM 141 O TRP A 8 6.242 -2.459 1.384 1.00 0.00 O ATOM 142 CB TRP A 8 4.929 -4.904 -0.975 1.00 0.00 C ATOM 143 CG TRP A 8 6.052 -5.881 -0.750 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.437 -6.868 -1.613 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.876 -6.038 0.424 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.484 -7.580 -1.087 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.767 -7.100 0.163 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.969 -5.380 1.658 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.727 -7.515 1.083 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.921 -5.798 2.569 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.790 -6.853 2.277 1.00 0.00 C ATOM 0 H TRP A 8 3.819 -2.248 -0.835 1.00 0.00 H new ATOM 0 HA TRP A 8 4.552 -4.391 1.070 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.000 -5.462 -1.090 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.105 -4.382 -1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.981 -7.060 -2.573 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.973 -8.344 -1.552 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.307 -4.559 1.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.398 -8.331 0.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.995 -5.300 3.524 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.526 -7.151 3.009 1.00 0.00 H new ATOM 162 N ARG A 9 6.790 -2.882 -0.753 1.00 0.00 N ATOM 163 CA ARG A 9 8.010 -2.085 -0.705 1.00 0.00 C ATOM 164 C ARG A 9 7.695 -0.589 -0.646 1.00 0.00 C ATOM 165 O ARG A 9 8.239 0.129 0.192 1.00 0.00 O ATOM 166 CB ARG A 9 8.897 -2.389 -1.915 1.00 0.00 C ATOM 167 CG ARG A 9 9.331 -3.842 -2.003 1.00 0.00 C ATOM 168 CD ARG A 9 10.128 -4.260 -0.777 1.00 0.00 C ATOM 169 NE ARG A 9 10.553 -5.656 -0.850 1.00 0.00 N ATOM 170 CZ ARG A 9 11.264 -6.265 0.097 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.623 -5.608 1.192 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.612 -7.536 -0.050 1.00 0.00 N ATOM 0 H ARG A 9 6.609 -3.323 -1.655 1.00 0.00 H new ATOM 0 HA ARG A 9 8.547 -2.355 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.359 -2.124 -2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.783 -1.756 -1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.453 -4.480 -2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.935 -3.989 -2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.004 -3.619 -0.678 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.522 -4.112 0.117 1.00 0.00 H new ATOM 0 HE ARG A 9 10.290 -6.196 -1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.354 -4.631 1.312 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.168 -6.080 1.914 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.335 -8.047 -0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.157 -8.003 0.675 1.00 0.00 H new ATOM 186 N PRO A 10 6.811 -0.090 -1.534 1.00 0.00 N ATOM 187 CA PRO A 10 6.444 1.327 -1.560 1.00 0.00 C ATOM 188 C PRO A 10 5.455 1.691 -0.457 1.00 0.00 C ATOM 189 O PRO A 10 4.242 1.609 -0.646 1.00 0.00 O ATOM 190 CB PRO A 10 5.797 1.492 -2.933 1.00 0.00 C ATOM 191 CG PRO A 10 5.199 0.159 -3.225 1.00 0.00 C ATOM 192 CD PRO A 10 6.103 -0.860 -2.579 1.00 0.00 C ATOM 0 HA PRO A 10 7.303 1.977 -1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.038 2.274 -2.923 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.532 1.771 -3.688 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.187 0.091 -2.825 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.129 -0.009 -4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.534 -1.686 -2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.799 -1.291 -3.299 1.00 0.00 H new ATOM 200 N SER A 11 5.983 2.095 0.694 1.00 0.00 N ATOM 201 CA SER A 11 5.146 2.471 1.827 1.00 0.00 C ATOM 202 C SER A 11 4.240 3.645 1.468 1.00 0.00 C ATOM 203 O SER A 11 4.586 4.803 1.698 1.00 0.00 O ATOM 204 CB SER A 11 6.017 2.835 3.032 1.00 0.00 C ATOM 205 OG SER A 11 6.827 1.741 3.424 1.00 0.00 O ATOM 0 H SER A 11 6.986 2.170 0.866 1.00 0.00 H new ATOM 0 HA SER A 11 4.520 1.617 2.084 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.648 3.688 2.784 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.383 3.139 3.865 1.00 0.00 H new ATOM 0 HG SER A 11 7.375 1.999 4.194 1.00 0.00 H new ATOM 211 N ILE A 12 3.078 3.336 0.902 1.00 0.00 N ATOM 212 CA ILE A 12 2.120 4.364 0.510 1.00 0.00 C ATOM 213 C ILE A 12 0.759 4.114 1.153 1.00 0.00 C ATOM 214 O ILE A 12 -0.031 3.335 0.579 1.00 0.00 O ATOM 215 CB ILE A 12 1.959 4.422 -1.024 1.00 0.00 C ATOM 216 CG1 ILE A 12 3.301 4.737 -1.687 1.00 0.00 C ATOM 217 CG2 ILE A 12 0.915 5.462 -1.416 1.00 0.00 C ATOM 218 CD1 ILE A 12 3.894 6.060 -1.253 1.00 0.00 C ATOM 219 OXT ILE A 12 0.495 4.698 2.225 1.00 0.00 O ATOM 0 H ILE A 12 2.777 2.382 0.704 1.00 0.00 H new ATOM 0 HA ILE A 12 2.511 5.320 0.859 1.00 0.00 H new ATOM 0 HB ILE A 12 1.618 3.447 -1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.007 3.939 -1.457 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.170 4.744 -2.769 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.816 5.487 -2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.045 5.200 -0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.226 6.443 -1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.844 6.217 -1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.207 6.867 -1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.058 6.049 -0.175 1.00 0.00 H new TER 231 ILE A 12