USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 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 Set 1.1: A 23 SER OG : rot -94:sc= 1.23 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.482 X(o=0.75,f=1.1) USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.0867 (180deg=-0.484) USER MOD Single : A 26 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.072) USER MOD Single : A 27 GLN : amide:sc= -1.37 K(o=-1.4,f=-3.5) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.326 F(o=-1.3,f=-0.33) USER MOD Single : A 29 SER OG : rot -26:sc= 0.225 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LYS A 19 -17.467 1.601 -1.061 1.00 0.00 N ATOM 8 CA LYS A 19 -16.953 0.498 -1.866 1.00 0.00 C ATOM 9 C LYS A 19 -15.761 0.947 -2.703 1.00 0.00 C ATOM 10 O LYS A 19 -14.839 0.172 -2.953 1.00 0.00 O ATOM 11 CB LYS A 19 -18.053 -0.060 -2.775 1.00 0.00 C ATOM 12 CG LYS A 19 -17.580 -1.178 -3.695 1.00 0.00 C ATOM 13 CD LYS A 19 -17.084 -2.386 -2.913 1.00 0.00 C ATOM 14 CE LYS A 19 -18.228 -3.131 -2.243 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.213 -3.642 -3.236 1.00 0.00 N ATOM 0 HA LYS A 19 -16.623 -0.289 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.869 -0.432 -2.156 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.457 0.751 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.398 -1.480 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.780 -0.807 -4.335 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.554 -3.061 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.369 -2.062 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.829 -3.965 -1.665 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.732 -2.467 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.784 -4.396 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.836 -2.866 -3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.708 -4.022 -4.062 1.00 0.00 H new ATOM 29 N ALA A 20 -15.785 2.205 -3.132 1.00 0.00 N ATOM 30 CA ALA A 20 -14.705 2.754 -3.941 1.00 0.00 C ATOM 31 C ALA A 20 -13.659 3.437 -3.066 1.00 0.00 C ATOM 32 O ALA A 20 -12.702 4.023 -3.572 1.00 0.00 O ATOM 33 CB ALA A 20 -15.258 3.732 -4.967 1.00 0.00 C ATOM 0 H ALA A 20 -16.540 2.862 -2.933 1.00 0.00 H new ATOM 0 HA ALA A 20 -14.221 1.930 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -14.440 4.134 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -15.963 3.216 -5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -15.768 4.548 -4.454 1.00 0.00 H new ATOM 39 N ALA A 21 -13.847 3.358 -1.752 1.00 0.00 N ATOM 40 CA ALA A 21 -12.917 3.974 -0.812 1.00 0.00 C ATOM 41 C ALA A 21 -12.698 3.095 0.416 1.00 0.00 C ATOM 42 O ALA A 21 -12.026 3.500 1.365 1.00 0.00 O ATOM 43 CB ALA A 21 -13.422 5.347 -0.396 1.00 0.00 C ATOM 0 H ALA A 21 -14.632 2.875 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.957 4.085 -1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.719 5.796 0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.513 5.983 -1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.397 5.247 0.081 1.00 0.00 H new ATOM 49 N VAL A 22 -13.267 1.892 0.395 1.00 0.00 N ATOM 50 CA VAL A 22 -13.128 0.967 1.515 1.00 0.00 C ATOM 51 C VAL A 22 -12.510 -0.356 1.067 1.00 0.00 C ATOM 52 O VAL A 22 -12.065 -1.154 1.892 1.00 0.00 O ATOM 53 CB VAL A 22 -14.490 0.694 2.189 1.00 0.00 C ATOM 54 CG1 VAL A 22 -15.400 -0.100 1.267 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.299 -0.025 3.516 1.00 0.00 C ATOM 0 H VAL A 22 -13.826 1.537 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.464 1.441 2.238 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.969 1.653 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.353 -0.280 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.569 0.463 0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.931 -1.054 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.271 -0.208 3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.794 -0.976 3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -13.695 0.592 4.181 1.00 0.00 H new ATOM 65 N SER A 23 -12.483 -0.583 -0.243 1.00 0.00 N ATOM 66 CA SER A 23 -11.914 -1.809 -0.793 1.00 0.00 C ATOM 67 C SER A 23 -10.721 -1.500 -1.692 1.00 0.00 C ATOM 68 O SER A 23 -10.068 -2.408 -2.207 1.00 0.00 O ATOM 69 CB SER A 23 -12.971 -2.583 -1.582 1.00 0.00 C ATOM 70 OG SER A 23 -13.326 -1.897 -2.769 1.00 0.00 O ATOM 0 H SER A 23 -12.848 0.064 -0.942 1.00 0.00 H new ATOM 0 HA SER A 23 -11.572 -2.423 0.040 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.590 -3.574 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.857 -2.728 -0.964 1.00 0.00 H new ATOM 0 HG SER A 23 -14.118 -1.344 -2.603 1.00 0.00 H new ATOM 76 N HIS A 24 -10.443 -0.214 -1.877 1.00 0.00 N ATOM 77 CA HIS A 24 -9.330 0.216 -2.715 1.00 0.00 C ATOM 78 C HIS A 24 -8.093 0.522 -1.879 1.00 0.00 C ATOM 79 O HIS A 24 -7.130 1.107 -2.374 1.00 0.00 O ATOM 80 CB HIS A 24 -9.724 1.448 -3.532 1.00 0.00 C ATOM 81 CG HIS A 24 -10.612 1.136 -4.697 1.00 0.00 C ATOM 82 ND1 HIS A 24 -10.223 1.260 -6.012 1.00 0.00 N ATOM 83 CD2 HIS A 24 -11.896 0.695 -4.726 1.00 0.00 C ATOM 84 CE1 HIS A 24 -11.260 0.900 -6.783 1.00 0.00 C ATOM 85 NE2 HIS A 24 -12.299 0.549 -6.051 1.00 0.00 N ATOM 0 H HIS A 24 -10.974 0.549 -1.457 1.00 0.00 H new ATOM 0 HA HIS A 24 -9.089 -0.603 -3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.231 2.159 -2.880 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.820 1.937 -3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.507 0.490 -3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.246 0.898 -7.863 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.210 0.235 -6.386 1.00 0.00 H new ATOM 93 N TRP A 25 -8.120 0.121 -0.611 1.00 0.00 N ATOM 94 CA TRP A 25 -6.991 0.354 0.283 1.00 0.00 C ATOM 95 C TRP A 25 -6.213 -0.938 0.522 1.00 0.00 C ATOM 96 O TRP A 25 -5.191 -0.943 1.210 1.00 0.00 O ATOM 97 CB TRP A 25 -7.468 0.948 1.616 1.00 0.00 C ATOM 98 CG TRP A 25 -8.398 0.066 2.400 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.874 -1.168 2.051 1.00 0.00 C ATOM 100 CD2 TRP A 25 -8.967 0.366 3.678 1.00 0.00 C ATOM 101 NE1 TRP A 25 -9.699 -1.652 3.038 1.00 0.00 N ATOM 102 CE2 TRP A 25 -9.774 -0.727 4.046 1.00 0.00 C ATOM 103 CE3 TRP A 25 -8.871 1.456 4.547 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -10.477 -0.761 5.247 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -9.570 1.421 5.737 1.00 0.00 C ATOM 106 CH2 TRP A 25 -10.365 0.320 6.079 1.00 0.00 C ATOM 0 H TRP A 25 -8.908 -0.365 -0.181 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.324 1.072 -0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.596 1.171 2.231 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.969 1.895 1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.636 -1.686 1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.177 -2.553 3.023 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.261 2.310 4.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.089 -1.610 5.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -9.503 2.258 6.416 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -10.900 0.324 7.017 1.00 0.00 H new ATOM 117 N GLN A 26 -6.709 -2.032 -0.048 1.00 0.00 N ATOM 118 CA GLN A 26 -6.067 -3.332 0.094 1.00 0.00 C ATOM 119 C GLN A 26 -5.023 -3.535 -0.999 1.00 0.00 C ATOM 120 O GLN A 26 -4.064 -4.288 -0.826 1.00 0.00 O ATOM 121 CB GLN A 26 -7.113 -4.448 0.033 1.00 0.00 C ATOM 122 CG GLN A 26 -6.566 -5.820 0.394 1.00 0.00 C ATOM 123 CD GLN A 26 -6.155 -5.921 1.851 1.00 0.00 C ATOM 124 OE1 GLN A 26 -6.961 -6.278 2.710 1.00 0.00 O ATOM 125 NE2 GLN A 26 -4.896 -5.607 2.135 1.00 0.00 N ATOM 0 H GLN A 26 -7.557 -2.042 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.569 -3.366 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.932 -4.204 0.710 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.532 -4.487 -0.973 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.322 -6.576 0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.706 -6.042 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.263 -5.316 1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.563 -5.657 3.098 1.00 0.00 H new ATOM 134 N GLN A 27 -5.217 -2.853 -2.124 1.00 0.00 N ATOM 135 CA GLN A 27 -4.294 -2.953 -3.249 1.00 0.00 C ATOM 136 C GLN A 27 -3.153 -1.951 -3.105 1.00 0.00 C ATOM 137 O GLN A 27 -2.390 -1.722 -4.044 1.00 0.00 O ATOM 138 CB GLN A 27 -5.040 -2.743 -4.573 1.00 0.00 C ATOM 139 CG GLN A 27 -5.731 -1.394 -4.677 1.00 0.00 C ATOM 140 CD GLN A 27 -4.765 -0.277 -5.003 1.00 0.00 C ATOM 141 OE1 GLN A 27 -3.841 -0.449 -5.798 1.00 0.00 O ATOM 142 NE2 GLN A 27 -4.959 0.870 -4.371 1.00 0.00 N ATOM 0 H GLN A 27 -6.005 -2.225 -2.280 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.863 -3.954 -3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.334 -2.844 -5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.783 -3.532 -4.690 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.501 -1.441 -5.447 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.234 -1.173 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.738 0.968 -3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.329 1.655 -4.535 1.00 0.00 H new ATOM 151 N GLN A 28 -3.038 -1.362 -1.919 1.00 0.00 N ATOM 152 CA GLN A 28 -1.985 -0.392 -1.643 1.00 0.00 C ATOM 153 C GLN A 28 -1.245 -0.755 -0.362 1.00 0.00 C ATOM 154 O GLN A 28 -0.156 -0.246 -0.095 1.00 0.00 O ATOM 155 CB GLN A 28 -2.568 1.019 -1.522 1.00 0.00 C ATOM 156 CG GLN A 28 -3.490 1.199 -0.325 1.00 0.00 C ATOM 157 CD GLN A 28 -3.925 2.639 -0.136 1.00 0.00 C ATOM 158 OE1 GLN A 28 -5.047 3.004 -0.746 1.00 0.00 O flip ATOM 159 NE2 GLN A 28 -3.262 3.415 0.553 1.00 0.00 N flip ATOM 0 H GLN A 28 -3.663 -1.540 -1.132 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.282 -0.412 -2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.750 1.736 -1.450 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.119 1.254 -2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.372 0.571 -0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.981 0.856 0.576 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.406 3.092 1.004 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.569 4.380 0.673 1.00 0.00 H new ATOM 168 N SER A 29 -1.845 -1.641 0.428 1.00 0.00 N ATOM 169 CA SER A 29 -1.251 -2.070 1.687 1.00 0.00 C ATOM 170 C SER A 29 -0.259 -3.210 1.473 1.00 0.00 C ATOM 171 O SER A 29 0.556 -3.503 2.347 1.00 0.00 O ATOM 172 CB SER A 29 -2.343 -2.507 2.665 1.00 0.00 C ATOM 173 OG SER A 29 -1.786 -2.918 3.901 1.00 0.00 O ATOM 0 H SER A 29 -2.743 -2.075 0.217 1.00 0.00 H new ATOM 0 HA SER A 29 -0.709 -1.222 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.037 -1.683 2.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.918 -3.326 2.231 1.00 0.00 H new ATOM 0 HG SER A 29 -0.867 -3.228 3.759 1.00 0.00 H new ATOM 179 N TYR A 30 -0.330 -3.850 0.309 1.00 0.00 N ATOM 180 CA TYR A 30 0.567 -4.957 -0.001 1.00 0.00 C ATOM 181 C TYR A 30 1.848 -4.448 -0.656 1.00 0.00 C ATOM 182 O TYR A 30 2.762 -5.223 -0.941 1.00 0.00 O ATOM 183 CB TYR A 30 -0.128 -5.977 -0.910 1.00 0.00 C ATOM 184 CG TYR A 30 -0.068 -5.639 -2.384 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.923 -4.697 -2.939 1.00 0.00 C ATOM 186 CD2 TYR A 30 0.846 -6.268 -3.221 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.870 -4.390 -4.285 1.00 0.00 C ATOM 188 CE2 TYR A 30 0.906 -5.967 -4.568 1.00 0.00 C ATOM 189 CZ TYR A 30 0.047 -5.027 -5.095 1.00 0.00 C ATOM 190 OH TYR A 30 0.104 -4.725 -6.436 1.00 0.00 O ATOM 0 H TYR A 30 -0.995 -3.622 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 30 0.832 -5.451 0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.328 -6.955 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.173 -6.061 -0.610 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.642 -4.196 -2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.521 -7.005 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.543 -3.655 -4.701 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.622 -6.466 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 30 0.805 -5.261 -6.863 1.00 0.00 H new ATOM 200 N LEU A 31 1.908 -3.141 -0.890 1.00 0.00 N ATOM 201 CA LEU A 31 3.077 -2.526 -1.507 1.00 0.00 C ATOM 202 C LEU A 31 4.189 -2.337 -0.481 1.00 0.00 C ATOM 203 O LEU A 31 5.310 -1.962 -0.825 1.00 0.00 O ATOM 204 CB LEU A 31 2.707 -1.180 -2.133 1.00 0.00 C ATOM 205 CG LEU A 31 1.654 -1.245 -3.242 1.00 0.00 C ATOM 206 CD1 LEU A 31 1.266 0.154 -3.691 1.00 0.00 C ATOM 207 CD2 LEU A 31 2.168 -2.061 -4.420 1.00 0.00 C ATOM 0 H LEU A 31 1.160 -2.487 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 31 3.436 -3.191 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.343 -0.519 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.611 -0.725 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 31 0.766 -1.737 -2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.517 0.088 -4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.856 0.707 -2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.147 0.672 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.406 -2.096 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.071 -1.598 -4.817 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.396 -3.074 -4.089 1.00 0.00 H new ATOM 219 N ASP A 32 3.865 -2.598 0.780 1.00 0.00 N ATOM 220 CA ASP A 32 4.831 -2.463 1.865 1.00 0.00 C ATOM 221 C ASP A 32 4.742 -3.650 2.819 1.00 0.00 C ATOM 222 O ASP A 32 3.896 -3.677 3.713 1.00 0.00 O ATOM 223 CB ASP A 32 4.592 -1.159 2.631 1.00 0.00 C ATOM 224 CG ASP A 32 5.527 -1.004 3.815 1.00 0.00 C ATOM 225 OD1 ASP A 32 6.680 -0.573 3.609 1.00 0.00 O ATOM 226 OD2 ASP A 32 5.104 -1.314 4.949 1.00 0.00 O ATOM 0 H ASP A 32 2.939 -2.905 1.077 1.00 0.00 H new ATOM 0 HA ASP A 32 5.830 -2.441 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.723 -0.314 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.560 -1.130 2.980 1.00 0.00 H new