USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 19 LYS NZ :NH3+ 166:sc= -0.0483 (180deg=-0.28) USER MOD Single : A 23 SER OG : rot -19:sc= 0.2 USER MOD Single : A 24 HIS : no HD1:sc= -1.3 X(o=-1.3,f=-1.4) USER MOD Single : A 26 GLN : amide:sc= -3.79! K(o=-3.8!,f=-0.38) USER MOD Single : A 27 GLN : amide:sc= -2.71! K(o=-2.7!,f=-1.1) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 29 SER OG : rot -32:sc= 0.165 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -15.402 1.207 -2.924 1.00 0.00 N ATOM 8 CA LYS A 19 -14.321 0.726 -3.777 1.00 0.00 C ATOM 9 C LYS A 19 -13.183 1.739 -3.823 1.00 0.00 C ATOM 10 O LYS A 19 -12.009 1.371 -3.784 1.00 0.00 O ATOM 11 CB LYS A 19 -14.844 0.453 -5.190 1.00 0.00 C ATOM 12 CG LYS A 19 -13.927 -0.430 -6.024 1.00 0.00 C ATOM 13 CD LYS A 19 -12.846 0.377 -6.723 1.00 0.00 C ATOM 14 CE LYS A 19 -11.922 -0.520 -7.532 1.00 0.00 C ATOM 15 NZ LYS A 19 -12.669 -1.322 -8.540 1.00 0.00 N ATOM 0 HA LYS A 19 -13.938 -0.204 -3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.823 -0.020 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.985 1.403 -5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.463 -1.180 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.517 -0.967 -6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.307 1.114 -7.380 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.265 0.928 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.173 0.091 -8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.386 -1.190 -6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.000 -1.734 -9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.189 -2.084 -8.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.341 -0.708 -9.044 1.00 0.00 H new ATOM 29 N ALA A 20 -13.539 3.017 -3.903 1.00 0.00 N ATOM 30 CA ALA A 20 -12.548 4.084 -3.952 1.00 0.00 C ATOM 31 C ALA A 20 -12.089 4.465 -2.549 1.00 0.00 C ATOM 32 O ALA A 20 -11.274 5.372 -2.377 1.00 0.00 O ATOM 33 CB ALA A 20 -13.114 5.297 -4.674 1.00 0.00 C ATOM 0 H ALA A 20 -14.507 3.338 -3.935 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.682 3.721 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.363 6.086 -4.703 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.388 5.019 -5.692 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.997 5.656 -4.145 1.00 0.00 H new ATOM 39 N ALA A 21 -12.618 3.766 -1.549 1.00 0.00 N ATOM 40 CA ALA A 21 -12.266 4.031 -0.160 1.00 0.00 C ATOM 41 C ALA A 21 -12.233 2.743 0.658 1.00 0.00 C ATOM 42 O ALA A 21 -12.028 2.775 1.872 1.00 0.00 O ATOM 43 CB ALA A 21 -13.246 5.020 0.452 1.00 0.00 C ATOM 0 H ALA A 21 -13.292 3.011 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.266 4.465 -0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.972 5.209 1.490 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.216 5.955 -0.107 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.253 4.606 0.413 1.00 0.00 H new ATOM 49 N VAL A 22 -12.433 1.612 -0.013 1.00 0.00 N ATOM 50 CA VAL A 22 -12.431 0.316 0.660 1.00 0.00 C ATOM 51 C VAL A 22 -11.638 -0.721 -0.136 1.00 0.00 C ATOM 52 O VAL A 22 -11.614 -1.901 0.214 1.00 0.00 O ATOM 53 CB VAL A 22 -13.870 -0.203 0.880 1.00 0.00 C ATOM 54 CG1 VAL A 22 -13.893 -1.316 1.919 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.796 0.933 1.293 1.00 0.00 C ATOM 0 H VAL A 22 -12.598 1.566 -1.019 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.953 0.462 1.629 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.229 -0.612 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.917 -1.665 2.056 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -13.270 -2.144 1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.509 -0.938 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.804 0.545 1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -14.436 1.376 2.222 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.812 1.692 0.511 1.00 0.00 H new ATOM 65 N SER A 23 -10.981 -0.276 -1.205 1.00 0.00 N ATOM 66 CA SER A 23 -10.195 -1.180 -2.042 1.00 0.00 C ATOM 67 C SER A 23 -8.862 -0.555 -2.447 1.00 0.00 C ATOM 68 O SER A 23 -7.996 -1.234 -3.001 1.00 0.00 O ATOM 69 CB SER A 23 -10.986 -1.571 -3.292 1.00 0.00 C ATOM 70 OG SER A 23 -10.252 -2.478 -4.097 1.00 0.00 O ATOM 0 H SER A 23 -10.977 0.697 -1.511 1.00 0.00 H new ATOM 0 HA SER A 23 -9.985 -2.073 -1.453 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.933 -2.024 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.224 -0.678 -3.870 1.00 0.00 H new ATOM 0 HG SER A 23 -9.302 -2.427 -3.863 1.00 0.00 H new ATOM 76 N HIS A 24 -8.698 0.736 -2.172 1.00 0.00 N ATOM 77 CA HIS A 24 -7.463 1.432 -2.518 1.00 0.00 C ATOM 78 C HIS A 24 -6.483 1.418 -1.348 1.00 0.00 C ATOM 79 O HIS A 24 -5.349 1.881 -1.470 1.00 0.00 O ATOM 80 CB HIS A 24 -7.759 2.875 -2.939 1.00 0.00 C ATOM 81 CG HIS A 24 -8.028 3.798 -1.791 1.00 0.00 C ATOM 82 ND1 HIS A 24 -7.369 4.992 -1.597 1.00 0.00 N ATOM 83 CD2 HIS A 24 -8.910 3.687 -0.767 1.00 0.00 C ATOM 84 CE1 HIS A 24 -7.860 5.556 -0.485 1.00 0.00 C ATOM 85 NE2 HIS A 24 -8.799 4.804 0.056 1.00 0.00 N ATOM 0 H HIS A 24 -9.399 1.318 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.006 0.907 -3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -6.913 3.258 -3.510 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.621 2.879 -3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.591 2.863 -0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.530 6.503 -0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.333 5.000 0.902 1.00 0.00 H new ATOM 93 N TRP A 25 -6.930 0.883 -0.215 1.00 0.00 N ATOM 94 CA TRP A 25 -6.092 0.807 0.976 1.00 0.00 C ATOM 95 C TRP A 25 -5.430 -0.562 1.095 1.00 0.00 C ATOM 96 O TRP A 25 -4.600 -0.789 1.977 1.00 0.00 O ATOM 97 CB TRP A 25 -6.915 1.109 2.235 1.00 0.00 C ATOM 98 CG TRP A 25 -8.112 0.220 2.432 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.500 -0.850 1.669 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.081 0.334 3.478 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.651 -1.401 2.181 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.026 -0.691 3.292 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.237 1.209 4.555 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.112 -0.864 4.147 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.314 1.037 5.402 1.00 0.00 C ATOM 106 CH2 TRP A 25 -11.240 0.007 5.195 1.00 0.00 C ATOM 0 H TRP A 25 -7.867 0.496 -0.098 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.308 1.558 0.881 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.266 1.020 3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.252 2.145 2.192 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.978 -1.208 0.794 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.145 -2.206 1.797 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.528 2.006 4.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.828 -1.657 3.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.444 1.708 6.238 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.071 -0.102 5.876 1.00 0.00 H new ATOM 117 N GLN A 26 -5.803 -1.471 0.201 1.00 0.00 N ATOM 118 CA GLN A 26 -5.252 -2.820 0.198 1.00 0.00 C ATOM 119 C GLN A 26 -4.198 -2.964 -0.894 1.00 0.00 C ATOM 120 O GLN A 26 -3.302 -3.804 -0.804 1.00 0.00 O ATOM 121 CB GLN A 26 -6.376 -3.845 0.007 1.00 0.00 C ATOM 122 CG GLN A 26 -5.883 -5.256 -0.272 1.00 0.00 C ATOM 123 CD GLN A 26 -5.985 -5.631 -1.739 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.137 -6.803 -2.082 1.00 0.00 O ATOM 125 NE2 GLN A 26 -5.908 -4.634 -2.615 1.00 0.00 N ATOM 0 H GLN A 26 -6.488 -1.296 -0.534 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.771 -3.006 1.158 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.998 -3.858 0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.012 -3.523 -0.818 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.846 -5.345 0.050 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.463 -5.963 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.782 -3.676 -2.288 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.975 -4.827 -3.614 1.00 0.00 H new ATOM 134 N GLN A 27 -4.312 -2.133 -1.925 1.00 0.00 N ATOM 135 CA GLN A 27 -3.370 -2.157 -3.038 1.00 0.00 C ATOM 136 C GLN A 27 -2.102 -1.385 -2.689 1.00 0.00 C ATOM 137 O GLN A 27 -1.256 -1.137 -3.547 1.00 0.00 O ATOM 138 CB GLN A 27 -4.019 -1.560 -4.288 1.00 0.00 C ATOM 139 CG GLN A 27 -4.421 -0.102 -4.128 1.00 0.00 C ATOM 140 CD GLN A 27 -5.361 0.369 -5.221 1.00 0.00 C ATOM 141 OE1 GLN A 27 -5.330 1.532 -5.625 1.00 0.00 O ATOM 142 NE2 GLN A 27 -6.214 -0.531 -5.699 1.00 0.00 N ATOM 0 H GLN A 27 -5.049 -1.433 -2.013 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.099 -3.194 -3.237 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.325 -1.647 -5.124 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.902 -2.146 -4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.900 0.034 -3.159 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.526 0.520 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.206 -1.484 -5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.877 -0.269 -6.429 1.00 0.00 H new ATOM 151 N GLN A 28 -1.981 -1.010 -1.419 1.00 0.00 N ATOM 152 CA GLN A 28 -0.819 -0.270 -0.944 1.00 0.00 C ATOM 153 C GLN A 28 -0.381 -0.776 0.426 1.00 0.00 C ATOM 154 O GLN A 28 0.658 -0.370 0.947 1.00 0.00 O ATOM 155 CB GLN A 28 -1.138 1.225 -0.874 1.00 0.00 C ATOM 156 CG GLN A 28 -2.371 1.543 -0.042 1.00 0.00 C ATOM 157 CD GLN A 28 -2.714 3.021 -0.048 1.00 0.00 C ATOM 158 OE1 GLN A 28 -2.436 3.732 -1.013 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.325 3.491 1.034 1.00 0.00 N ATOM 0 H GLN A 28 -2.676 -1.208 -0.699 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.001 -0.426 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.281 1.752 -0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.283 1.605 -1.885 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.219 0.975 -0.425 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.206 1.216 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.537 2.866 1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.582 4.477 1.087 1.00 0.00 H new ATOM 168 N SER A 29 -1.184 -1.666 1.004 1.00 0.00 N ATOM 169 CA SER A 29 -0.881 -2.231 2.315 1.00 0.00 C ATOM 170 C SER A 29 0.018 -3.458 2.191 1.00 0.00 C ATOM 171 O SER A 29 0.538 -3.959 3.188 1.00 0.00 O ATOM 172 CB SER A 29 -2.174 -2.603 3.043 1.00 0.00 C ATOM 173 OG SER A 29 -1.903 -3.145 4.323 1.00 0.00 O ATOM 0 H SER A 29 -2.048 -2.011 0.585 1.00 0.00 H new ATOM 0 HA SER A 29 -0.349 -1.475 2.892 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.804 -1.719 3.145 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.733 -3.326 2.450 1.00 0.00 H new ATOM 0 HG SER A 29 -1.050 -3.626 4.301 1.00 0.00 H new ATOM 179 N TYR A 30 0.199 -3.937 0.962 1.00 0.00 N ATOM 180 CA TYR A 30 1.036 -5.108 0.718 1.00 0.00 C ATOM 181 C TYR A 30 2.377 -4.701 0.115 1.00 0.00 C ATOM 182 O TYR A 30 3.276 -5.530 -0.038 1.00 0.00 O ATOM 183 CB TYR A 30 0.320 -6.094 -0.210 1.00 0.00 C ATOM 184 CG TYR A 30 0.335 -5.686 -1.668 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.461 -4.645 -2.128 1.00 0.00 C ATOM 186 CD2 TYR A 30 1.147 -6.344 -2.583 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.448 -4.271 -3.459 1.00 0.00 C ATOM 188 CE2 TYR A 30 1.165 -5.977 -3.915 1.00 0.00 C ATOM 189 CZ TYR A 30 0.367 -4.940 -4.348 1.00 0.00 C ATOM 190 OH TYR A 30 0.383 -4.570 -5.674 1.00 0.00 O ATOM 0 H TYR A 30 -0.221 -3.534 0.124 1.00 0.00 H new ATOM 0 HA TYR A 30 1.222 -5.596 1.675 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.787 -7.074 -0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.714 -6.200 0.117 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.101 -4.119 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.775 -7.156 -2.248 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.073 -3.459 -3.801 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.801 -6.500 -4.613 1.00 0.00 H new ATOM 0 HH TYR A 30 1.011 -5.140 -6.165 1.00 0.00 H new ATOM 200 N LEU A 31 2.503 -3.424 -0.226 1.00 0.00 N ATOM 201 CA LEU A 31 3.733 -2.905 -0.813 1.00 0.00 C ATOM 202 C LEU A 31 4.686 -2.407 0.269 1.00 0.00 C ATOM 203 O LEU A 31 5.725 -1.818 -0.029 1.00 0.00 O ATOM 204 CB LEU A 31 3.417 -1.773 -1.794 1.00 0.00 C ATOM 205 CG LEU A 31 2.631 -2.191 -3.038 1.00 0.00 C ATOM 206 CD1 LEU A 31 2.201 -0.969 -3.835 1.00 0.00 C ATOM 207 CD2 LEU A 31 3.462 -3.126 -3.905 1.00 0.00 C ATOM 0 H LEU A 31 1.767 -2.728 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 31 4.220 -3.718 -1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.851 -1.004 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.354 -1.317 -2.112 1.00 0.00 H new ATOM 0 HG LEU A 31 1.736 -2.723 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.643 -1.287 -4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.568 -0.334 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.083 -0.409 -4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.887 -3.413 -4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.374 -2.618 -4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.721 -4.018 -3.334 1.00 0.00 H new ATOM 219 N ASP A 32 4.325 -2.651 1.526 1.00 0.00 N ATOM 220 CA ASP A 32 5.147 -2.228 2.654 1.00 0.00 C ATOM 221 C ASP A 32 5.414 -3.401 3.596 1.00 0.00 C ATOM 222 O ASP A 32 5.890 -3.217 4.716 1.00 0.00 O ATOM 223 CB ASP A 32 4.459 -1.089 3.412 1.00 0.00 C ATOM 224 CG ASP A 32 5.373 -0.429 4.427 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.189 0.427 4.024 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.274 -0.769 5.625 1.00 0.00 O ATOM 0 H ASP A 32 3.469 -3.139 1.788 1.00 0.00 H new ATOM 0 HA ASP A 32 6.102 -1.870 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.113 -0.340 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.577 -1.477 3.921 1.00 0.00 H new