USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 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 LEU N :NH3+ 153:sc= -0.17 (180deg=-1.02) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 177:sc= -0.104 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.77) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.670 0.859 1.855 1.00 40.12 N ATOM 2 CA LEU A 1 2.334 1.390 0.538 1.00 65.40 C ATOM 3 C LEU A 1 2.270 0.273 -0.499 1.00 33.43 C ATOM 4 O LEU A 1 3.185 -0.544 -0.605 1.00 50.22 O ATOM 5 CB LEU A 1 3.364 2.438 0.111 1.00 34.23 C ATOM 6 CG LEU A 1 4.830 2.015 0.204 1.00 2.22 C ATOM 7 CD1 LEU A 1 5.356 1.607 -1.163 1.00 51.54 C ATOM 8 CD2 LEU A 1 5.673 3.140 0.788 1.00 22.51 C ATOM 0 H1 LEU A 1 3.145 1.595 2.415 1.00 40.12 H new ATOM 0 H2 LEU A 1 1.800 0.561 2.341 1.00 40.12 H new ATOM 0 H3 LEU A 1 3.304 0.042 1.748 1.00 40.12 H new ATOM 0 HA LEU A 1 1.352 1.859 0.602 1.00 65.40 H new ATOM 0 HB2 LEU A 1 3.154 2.726 -0.919 1.00 34.23 H new ATOM 0 HB3 LEU A 1 3.224 3.328 0.725 1.00 34.23 H new ATOM 0 HG LEU A 1 4.898 1.153 0.868 1.00 2.22 H new ATOM 0 HD11 LEU A 1 6.401 1.309 -1.077 1.00 51.54 H new ATOM 0 HD12 LEU A 1 4.770 0.770 -1.543 1.00 51.54 H new ATOM 0 HD13 LEU A 1 5.274 2.449 -1.850 1.00 51.54 H new ATOM 0 HD21 LEU A 1 6.714 2.822 0.847 1.00 22.51 H new ATOM 0 HD22 LEU A 1 5.598 4.020 0.149 1.00 22.51 H new ATOM 0 HD23 LEU A 1 5.311 3.385 1.787 1.00 22.51 H new ATOM 20 N VAL A 2 1.182 0.244 -1.263 1.00 65.20 N ATOM 21 CA VAL A 2 0.999 -0.771 -2.294 1.00 44.31 C ATOM 22 C VAL A 2 1.190 -0.180 -3.686 1.00 54.35 C ATOM 23 O VAL A 2 0.457 -0.512 -4.618 1.00 54.42 O ATOM 24 CB VAL A 2 -0.398 -1.413 -2.207 1.00 63.25 C ATOM 25 CG1 VAL A 2 -0.499 -2.307 -0.981 1.00 75.21 C ATOM 26 CG2 VAL A 2 -1.476 -0.341 -2.187 1.00 15.23 C ATOM 0 H VAL A 2 0.414 0.912 -1.187 1.00 65.20 H new ATOM 0 HA VAL A 2 1.754 -1.538 -2.122 1.00 44.31 H new ATOM 0 HB VAL A 2 -0.551 -2.032 -3.091 1.00 63.25 H new ATOM 0 HG11 VAL A 2 -1.493 -2.752 -0.936 1.00 75.21 H new ATOM 0 HG12 VAL A 2 0.250 -3.097 -1.044 1.00 75.21 H new ATOM 0 HG13 VAL A 2 -0.326 -1.714 -0.083 1.00 75.21 H new ATOM 0 HG21 VAL A 2 -2.457 -0.812 -2.125 1.00 15.23 H new ATOM 0 HG22 VAL A 2 -1.329 0.306 -1.322 1.00 15.23 H new ATOM 0 HG23 VAL A 2 -1.416 0.253 -3.099 1.00 15.23 H new ATOM 36 N ARG A 3 2.179 0.698 -3.821 1.00 32.42 N ATOM 37 CA ARG A 3 2.465 1.336 -5.100 1.00 23.01 C ATOM 38 C ARG A 3 3.658 0.673 -5.783 1.00 1.50 C ATOM 39 O ARG A 3 3.657 0.470 -6.997 1.00 52.23 O ATOM 40 CB ARG A 3 2.742 2.827 -4.899 1.00 44.01 C ATOM 41 CG ARG A 3 2.292 3.693 -6.064 1.00 73.55 C ATOM 42 CD ARG A 3 0.776 3.711 -6.191 1.00 45.22 C ATOM 43 NE ARG A 3 0.327 4.600 -7.259 1.00 45.33 N ATOM 44 CZ ARG A 3 -0.935 4.984 -7.414 1.00 2.21 C ATOM 45 NH1 ARG A 3 -1.868 4.559 -6.573 1.00 51.55 N ATOM 46 NH2 ARG A 3 -1.265 5.795 -8.411 1.00 14.22 N ATOM 0 H ARG A 3 2.795 0.983 -3.060 1.00 32.42 H new ATOM 0 HA ARG A 3 1.591 1.219 -5.740 1.00 23.01 H new ATOM 0 HB2 ARG A 3 2.238 3.162 -3.992 1.00 44.01 H new ATOM 0 HB3 ARG A 3 3.811 2.971 -4.742 1.00 44.01 H new ATOM 0 HG2 ARG A 3 2.659 4.710 -5.926 1.00 73.55 H new ATOM 0 HG3 ARG A 3 2.731 3.318 -6.988 1.00 73.55 H new ATOM 0 HD2 ARG A 3 0.416 2.701 -6.385 1.00 45.22 H new ATOM 0 HD3 ARG A 3 0.337 4.029 -5.246 1.00 45.22 H new ATOM 0 HE ARG A 3 1.021 4.945 -7.922 1.00 45.33 H new ATOM 0 HH11 ARG A 3 -1.617 3.936 -5.805 1.00 51.55 H new ATOM 0 HH12 ARG A 3 -2.837 4.855 -6.694 1.00 51.55 H new ATOM 0 HH21 ARG A 3 -0.549 6.124 -9.059 1.00 14.22 H new ATOM 0 HH22 ARG A 3 -2.234 6.089 -8.529 1.00 14.22 H new ATOM 60 N TYR A 4 4.674 0.340 -4.995 1.00 20.20 N ATOM 61 CA TYR A 4 5.874 -0.297 -5.524 1.00 4.11 C ATOM 62 C TYR A 4 6.010 -1.724 -5.001 1.00 10.43 C ATOM 63 O TYR A 4 5.953 -2.687 -5.766 1.00 20.03 O ATOM 64 CB TYR A 4 7.115 0.516 -5.149 1.00 62.54 C ATOM 65 CG TYR A 4 6.959 2.001 -5.383 1.00 44.22 C ATOM 66 CD1 TYR A 4 6.838 2.513 -6.669 1.00 13.31 C ATOM 67 CD2 TYR A 4 6.933 2.893 -4.318 1.00 20.12 C ATOM 68 CE1 TYR A 4 6.696 3.870 -6.887 1.00 61.00 C ATOM 69 CE2 TYR A 4 6.790 4.251 -4.526 1.00 42.04 C ATOM 70 CZ TYR A 4 6.673 4.735 -5.813 1.00 34.33 C ATOM 71 OH TYR A 4 6.530 6.087 -6.026 1.00 22.33 O ATOM 0 H TYR A 4 4.691 0.501 -3.988 1.00 20.20 H new ATOM 0 HA TYR A 4 5.786 -0.335 -6.610 1.00 4.11 H new ATOM 0 HB2 TYR A 4 7.347 0.345 -4.098 1.00 62.54 H new ATOM 0 HB3 TYR A 4 7.965 0.153 -5.727 1.00 62.54 H new ATOM 0 HD1 TYR A 4 6.855 1.839 -7.513 1.00 13.31 H new ATOM 0 HD2 TYR A 4 7.026 2.518 -3.310 1.00 20.12 H new ATOM 0 HE1 TYR A 4 6.603 4.251 -7.893 1.00 61.00 H new ATOM 0 HE2 TYR A 4 6.770 4.930 -3.686 1.00 42.04 H new ATOM 0 HH TYR A 4 6.532 6.556 -5.165 1.00 22.33 H new ATOM 81 N THR A 5 6.189 -1.852 -3.690 1.00 3.34 N ATOM 82 CA THR A 5 6.334 -3.159 -3.062 1.00 74.11 C ATOM 83 C THR A 5 5.468 -3.267 -1.812 1.00 22.51 C ATOM 84 O THR A 5 5.038 -2.259 -1.252 1.00 40.43 O ATOM 85 CB THR A 5 7.800 -3.442 -2.684 1.00 32.02 C ATOM 86 OG1 THR A 5 7.922 -4.767 -2.155 1.00 3.14 O ATOM 87 CG2 THR A 5 8.299 -2.433 -1.660 1.00 72.42 C ATOM 0 H THR A 5 6.237 -1.066 -3.042 1.00 3.34 H new ATOM 0 HA THR A 5 6.007 -3.899 -3.793 1.00 74.11 H new ATOM 0 HB THR A 5 8.408 -3.353 -3.584 1.00 32.02 H new ATOM 0 HG1 THR A 5 8.864 -4.957 -1.962 1.00 3.14 H new ATOM 0 HG21 THR A 5 9.337 -2.653 -1.408 1.00 72.42 H new ATOM 0 HG22 THR A 5 8.232 -1.428 -2.077 1.00 72.42 H new ATOM 0 HG23 THR A 5 7.687 -2.494 -0.760 1.00 72.42 H new ATOM 95 N LYS A 6 5.216 -4.498 -1.377 1.00 44.51 N ATOM 96 CA LYS A 6 4.404 -4.739 -0.191 1.00 15.21 C ATOM 97 C LYS A 6 4.958 -3.982 1.012 1.00 51.12 C ATOM 98 O LYS A 6 4.262 -3.170 1.622 1.00 42.20 O ATOM 99 CB LYS A 6 4.347 -6.237 0.118 1.00 51.33 C ATOM 100 CG LYS A 6 3.071 -6.908 -0.359 1.00 74.10 C ATOM 101 CD LYS A 6 1.945 -6.745 0.649 1.00 70.35 C ATOM 102 CE LYS A 6 1.085 -5.532 0.332 1.00 53.42 C ATOM 103 NZ LYS A 6 -0.282 -5.655 0.910 1.00 53.35 N ATOM 0 H LYS A 6 5.563 -5.344 -1.829 1.00 44.51 H new ATOM 0 HA LYS A 6 3.396 -4.377 -0.393 1.00 15.21 H new ATOM 0 HB2 LYS A 6 5.202 -6.728 -0.347 1.00 51.33 H new ATOM 0 HB3 LYS A 6 4.443 -6.381 1.194 1.00 51.33 H new ATOM 0 HG2 LYS A 6 2.769 -6.480 -1.315 1.00 74.10 H new ATOM 0 HG3 LYS A 6 3.258 -7.968 -0.529 1.00 74.10 H new ATOM 0 HD2 LYS A 6 1.325 -7.641 0.652 1.00 70.35 H new ATOM 0 HD3 LYS A 6 2.363 -6.644 1.650 1.00 70.35 H new ATOM 0 HE2 LYS A 6 1.565 -4.635 0.722 1.00 53.42 H new ATOM 0 HE3 LYS A 6 1.013 -5.410 -0.749 1.00 53.42 H new ATOM 0 HZ1 LYS A 6 -0.837 -4.808 0.672 1.00 53.35 H new ATOM 0 HZ2 LYS A 6 -0.750 -6.497 0.519 1.00 53.35 H new ATOM 0 HZ3 LYS A 6 -0.215 -5.745 1.944 1.00 53.35 H new ATOM 117 N LYS A 7 6.215 -4.252 1.347 1.00 51.00 N ATOM 118 CA LYS A 7 6.865 -3.595 2.475 1.00 54.12 C ATOM 119 C LYS A 7 7.415 -2.232 2.067 1.00 15.32 C ATOM 120 O LYS A 7 7.142 -1.744 0.970 1.00 23.21 O ATOM 121 CB LYS A 7 7.995 -4.471 3.020 1.00 42.43 C ATOM 122 CG LYS A 7 8.039 -4.533 4.537 1.00 72.44 C ATOM 123 CD LYS A 7 7.388 -5.802 5.061 1.00 34.12 C ATOM 124 CE LYS A 7 5.882 -5.787 4.843 1.00 65.54 C ATOM 125 NZ LYS A 7 5.173 -6.673 5.807 1.00 3.24 N ATOM 0 H LYS A 7 6.805 -4.922 0.853 1.00 51.00 H new ATOM 0 HA LYS A 7 6.120 -3.447 3.256 1.00 54.12 H new ATOM 0 HB2 LYS A 7 7.882 -5.481 2.627 1.00 42.43 H new ATOM 0 HB3 LYS A 7 8.948 -4.090 2.653 1.00 42.43 H new ATOM 0 HG2 LYS A 7 9.075 -4.488 4.874 1.00 72.44 H new ATOM 0 HG3 LYS A 7 7.530 -3.663 4.953 1.00 72.44 H new ATOM 0 HD2 LYS A 7 7.821 -6.668 4.560 1.00 34.12 H new ATOM 0 HD3 LYS A 7 7.602 -5.909 6.124 1.00 34.12 H new ATOM 0 HE2 LYS A 7 5.510 -4.767 4.946 1.00 65.54 H new ATOM 0 HE3 LYS A 7 5.659 -6.106 3.825 1.00 65.54 H new ATOM 0 HZ1 LYS A 7 4.150 -6.635 5.626 1.00 3.24 H new ATOM 0 HZ2 LYS A 7 5.509 -7.650 5.692 1.00 3.24 H new ATOM 0 HZ3 LYS A 7 5.365 -6.353 6.778 1.00 3.24 H new ATOM 139 N VAL A 8 8.191 -1.622 2.957 1.00 11.42 N ATOM 140 CA VAL A 8 8.781 -0.316 2.689 1.00 44.23 C ATOM 141 C VAL A 8 9.740 -0.379 1.505 1.00 54.04 C ATOM 142 O VAL A 8 10.584 -1.269 1.404 1.00 20.32 O ATOM 143 CB VAL A 8 9.537 0.222 3.918 1.00 21.14 C ATOM 144 CG1 VAL A 8 10.623 -0.753 4.347 1.00 71.43 C ATOM 145 CG2 VAL A 8 10.127 1.593 3.623 1.00 35.14 C ATOM 0 H VAL A 8 8.426 -2.011 3.870 1.00 11.42 H new ATOM 0 HA VAL A 8 7.959 0.360 2.453 1.00 44.23 H new ATOM 0 HB VAL A 8 8.829 0.325 4.741 1.00 21.14 H new ATOM 0 HG11 VAL A 8 11.146 -0.355 5.217 1.00 71.43 H new ATOM 0 HG12 VAL A 8 10.171 -1.712 4.602 1.00 71.43 H new ATOM 0 HG13 VAL A 8 11.331 -0.892 3.530 1.00 71.43 H new ATOM 0 HG21 VAL A 8 10.658 1.958 4.503 1.00 35.14 H new ATOM 0 HG22 VAL A 8 10.821 1.518 2.786 1.00 35.14 H new ATOM 0 HG23 VAL A 8 9.326 2.287 3.369 1.00 35.14 H new ATOM 155 N PRO A 9 9.608 0.588 0.585 1.00 40.41 N ATOM 156 CA PRO A 9 10.455 0.666 -0.609 1.00 73.34 C ATOM 157 C PRO A 9 11.894 1.043 -0.276 1.00 60.11 C ATOM 158 O PRO A 9 12.170 2.169 0.138 1.00 74.34 O ATOM 159 CB PRO A 9 9.793 1.766 -1.443 1.00 32.12 C ATOM 160 CG PRO A 9 9.075 2.614 -0.450 1.00 24.43 C ATOM 161 CD PRO A 9 8.623 1.682 0.640 1.00 21.32 C ATOM 0 HA PRO A 9 10.525 -0.293 -1.122 1.00 73.34 H new ATOM 0 HB2 PRO A 9 10.534 2.344 -1.995 1.00 32.12 H new ATOM 0 HB3 PRO A 9 9.105 1.346 -2.177 1.00 32.12 H new ATOM 0 HG2 PRO A 9 9.730 3.390 -0.053 1.00 24.43 H new ATOM 0 HG3 PRO A 9 8.225 3.118 -0.910 1.00 24.43 H new ATOM 0 HD2 PRO A 9 8.622 2.173 1.613 1.00 21.32 H new ATOM 0 HD3 PRO A 9 7.610 1.320 0.464 1.00 21.32 H new ATOM 169 N GLN A 10 12.807 0.095 -0.460 1.00 21.34 N ATOM 170 CA GLN A 10 14.218 0.329 -0.178 1.00 4.03 C ATOM 171 C GLN A 10 15.103 -0.515 -1.089 1.00 60.22 C ATOM 172 O GLN A 10 15.739 0.002 -2.007 1.00 41.54 O ATOM 173 CB GLN A 10 14.527 0.014 1.287 1.00 72.41 C ATOM 174 CG GLN A 10 14.452 1.227 2.199 1.00 12.15 C ATOM 175 CD GLN A 10 15.588 2.204 1.966 1.00 34.32 C ATOM 176 OE1 GLN A 10 15.517 3.055 1.079 1.00 4.03 O ATOM 177 NE2 GLN A 10 16.643 2.086 2.763 1.00 0.14 N ATOM 0 H GLN A 10 12.595 -0.842 -0.803 1.00 21.34 H new ATOM 0 HA GLN A 10 14.430 1.381 -0.369 1.00 4.03 H new ATOM 0 HB2 GLN A 10 13.827 -0.742 1.643 1.00 72.41 H new ATOM 0 HB3 GLN A 10 15.525 -0.419 1.354 1.00 72.41 H new ATOM 0 HG2 GLN A 10 13.501 1.737 2.042 1.00 12.15 H new ATOM 0 HG3 GLN A 10 14.469 0.897 3.238 1.00 12.15 H new ATOM 0 HE21 GLN A 10 16.659 1.366 3.485 1.00 0.14 H new ATOM 0 HE22 GLN A 10 17.438 2.716 2.653 1.00 0.14 H new ATOM 186 N VAL A 11 15.139 -1.818 -0.829 1.00 62.33 N ATOM 187 CA VAL A 11 15.945 -2.735 -1.627 1.00 4.24 C ATOM 188 C VAL A 11 15.114 -3.915 -2.116 1.00 55.12 C ATOM 189 O VAL A 11 15.259 -4.361 -3.254 1.00 43.32 O ATOM 190 CB VAL A 11 17.149 -3.266 -0.825 1.00 74.33 C ATOM 191 CG1 VAL A 11 18.059 -4.097 -1.717 1.00 21.02 C ATOM 192 CG2 VAL A 11 17.915 -2.116 -0.190 1.00 64.14 C ATOM 0 H VAL A 11 14.620 -2.263 -0.072 1.00 62.33 H new ATOM 0 HA VAL A 11 16.309 -2.171 -2.486 1.00 4.24 H new ATOM 0 HB VAL A 11 16.778 -3.908 -0.027 1.00 74.33 H new ATOM 0 HG11 VAL A 11 18.904 -4.464 -1.134 1.00 21.02 H new ATOM 0 HG12 VAL A 11 17.501 -4.943 -2.119 1.00 21.02 H new ATOM 0 HG13 VAL A 11 18.425 -3.481 -2.538 1.00 21.02 H new ATOM 0 HG21 VAL A 11 18.762 -2.509 0.372 1.00 64.14 H new ATOM 0 HG22 VAL A 11 18.277 -1.446 -0.969 1.00 64.14 H new ATOM 0 HG23 VAL A 11 17.256 -1.567 0.483 1.00 64.14 H new ATOM 202 N SER A 12 14.240 -4.416 -1.249 1.00 21.52 N ATOM 203 CA SER A 12 13.386 -5.548 -1.591 1.00 42.24 C ATOM 204 C SER A 12 12.140 -5.081 -2.338 1.00 63.34 C ATOM 205 O SER A 12 11.172 -4.623 -1.731 1.00 3.42 O ATOM 206 CB SER A 12 12.982 -6.310 -0.328 1.00 12.20 C ATOM 207 OG SER A 12 13.976 -7.250 0.041 1.00 2.50 O ATOM 0 H SER A 12 14.104 -4.056 -0.304 1.00 21.52 H new ATOM 0 HA SER A 12 13.951 -6.214 -2.242 1.00 42.24 H new ATOM 0 HB2 SER A 12 12.821 -5.607 0.489 1.00 12.20 H new ATOM 0 HB3 SER A 12 12.036 -6.824 -0.497 1.00 12.20 H new ATOM 0 HG SER A 12 13.694 -7.723 0.852 1.00 2.50 H new ATOM 213 N THR A 13 12.172 -5.202 -3.662 1.00 53.20 N ATOM 214 CA THR A 13 11.047 -4.792 -4.494 1.00 21.14 C ATOM 215 C THR A 13 10.739 -5.840 -5.557 1.00 44.12 C ATOM 216 O THR A 13 11.576 -6.675 -5.901 1.00 44.20 O ATOM 217 CB THR A 13 11.321 -3.442 -5.183 1.00 74.10 C ATOM 218 OG1 THR A 13 12.721 -3.301 -5.445 1.00 43.23 O ATOM 219 CG2 THR A 13 10.842 -2.286 -4.318 1.00 4.12 C ATOM 0 H THR A 13 12.965 -5.580 -4.181 1.00 53.20 H new ATOM 0 HA THR A 13 10.187 -4.686 -3.833 1.00 21.14 H new ATOM 0 HB THR A 13 10.772 -3.422 -6.125 1.00 74.10 H new ATOM 0 HG1 THR A 13 12.887 -2.441 -5.885 1.00 43.23 H new ATOM 0 HG21 THR A 13 11.046 -1.343 -4.825 1.00 4.12 H new ATOM 0 HG22 THR A 13 9.770 -2.381 -4.145 1.00 4.12 H new ATOM 0 HG23 THR A 13 11.366 -2.305 -3.363 1.00 4.12 H new ATOM 227 N PRO A 14 9.510 -5.797 -6.093 1.00 25.21 N ATOM 228 CA PRO A 14 9.065 -6.736 -7.127 1.00 13.20 C ATOM 229 C PRO A 14 9.762 -6.501 -8.463 1.00 14.33 C ATOM 230 O PRO A 14 9.201 -5.881 -9.367 1.00 51.13 O ATOM 231 CB PRO A 14 7.567 -6.446 -7.247 1.00 55.21 C ATOM 232 CG PRO A 14 7.416 -5.036 -6.791 1.00 51.54 C ATOM 233 CD PRO A 14 8.462 -4.829 -5.731 1.00 33.12 C ATOM 0 HA PRO A 14 9.294 -7.769 -6.866 1.00 13.20 H new ATOM 0 HB2 PRO A 14 7.221 -6.569 -8.273 1.00 55.21 H new ATOM 0 HB3 PRO A 14 6.981 -7.127 -6.629 1.00 55.21 H new ATOM 0 HG2 PRO A 14 7.557 -4.341 -7.619 1.00 51.54 H new ATOM 0 HG3 PRO A 14 6.417 -4.860 -6.393 1.00 51.54 H new ATOM 0 HD2 PRO A 14 8.841 -3.807 -5.734 1.00 33.12 H new ATOM 0 HD3 PRO A 14 8.066 -5.019 -4.733 1.00 33.12 H new