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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 176:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.101 (180deg=-0.517) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0265 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.202 3.291 -1.294 1.00 51.13 N ATOM 2 CA LEU A 1 2.450 2.536 -1.301 1.00 3.31 C ATOM 3 C LEU A 1 2.191 1.057 -1.568 1.00 50.22 C ATOM 4 O LEU A 1 2.306 0.224 -0.669 1.00 73.35 O ATOM 5 CB LEU A 1 3.178 2.705 0.034 1.00 44.23 C ATOM 6 CG LEU A 1 4.696 2.525 -0.002 1.00 44.13 C ATOM 7 CD1 LEU A 1 5.056 1.102 -0.401 1.00 12.13 C ATOM 8 CD2 LEU A 1 5.330 3.525 -0.959 1.00 75.21 C ATOM 0 H1 LEU A 1 1.404 4.294 -1.110 1.00 51.13 H new ATOM 0 H2 LEU A 1 0.733 3.196 -2.218 1.00 51.13 H new ATOM 0 H3 LEU A 1 0.577 2.922 -0.549 1.00 51.13 H new ATOM 0 HA LEU A 1 3.077 2.926 -2.103 1.00 3.31 H new ATOM 0 HB2 LEU A 1 2.959 3.700 0.421 1.00 44.23 H new ATOM 0 HB3 LEU A 1 2.764 1.989 0.744 1.00 44.23 H new ATOM 0 HG LEU A 1 5.088 2.711 0.998 1.00 44.13 H new ATOM 0 HD11 LEU A 1 6.140 0.993 -0.421 1.00 12.13 H new ATOM 0 HD12 LEU A 1 4.635 0.404 0.322 1.00 12.13 H new ATOM 0 HD13 LEU A 1 4.651 0.888 -1.390 1.00 12.13 H new ATOM 0 HD21 LEU A 1 6.410 3.382 -0.971 1.00 75.21 H new ATOM 0 HD22 LEU A 1 4.932 3.371 -1.962 1.00 75.21 H new ATOM 0 HD23 LEU A 1 5.102 4.539 -0.630 1.00 75.21 H new ATOM 20 N VAL A 2 1.843 0.738 -2.811 1.00 33.34 N ATOM 21 CA VAL A 2 1.570 -0.641 -3.198 1.00 24.44 C ATOM 22 C VAL A 2 2.491 -1.087 -4.328 1.00 41.11 C ATOM 23 O VAL A 2 2.891 -2.249 -4.395 1.00 73.42 O ATOM 24 CB VAL A 2 0.106 -0.821 -3.641 1.00 65.24 C ATOM 25 CG1 VAL A 2 -0.164 -2.271 -4.015 1.00 13.33 C ATOM 26 CG2 VAL A 2 -0.843 -0.358 -2.547 1.00 5.34 C ATOM 0 H VAL A 2 1.744 1.416 -3.567 1.00 33.34 H new ATOM 0 HA VAL A 2 1.753 -1.259 -2.319 1.00 24.44 H new ATOM 0 HB VAL A 2 -0.067 -0.205 -4.523 1.00 65.24 H new ATOM 0 HG11 VAL A 2 -1.203 -2.379 -4.325 1.00 13.33 H new ATOM 0 HG12 VAL A 2 0.492 -2.563 -4.835 1.00 13.33 H new ATOM 0 HG13 VAL A 2 0.026 -2.910 -3.153 1.00 13.33 H new ATOM 0 HG21 VAL A 2 -1.873 -0.493 -2.878 1.00 5.34 H new ATOM 0 HG22 VAL A 2 -0.672 -0.945 -1.645 1.00 5.34 H new ATOM 0 HG23 VAL A 2 -0.665 0.696 -2.333 1.00 5.34 H new ATOM 36 N ARG A 3 2.825 -0.155 -5.215 1.00 15.45 N ATOM 37 CA ARG A 3 3.698 -0.451 -6.343 1.00 61.34 C ATOM 38 C ARG A 3 4.988 -1.117 -5.872 1.00 51.25 C ATOM 39 O ARG A 3 5.583 -1.919 -6.592 1.00 44.34 O ATOM 40 CB ARG A 3 4.024 0.830 -7.114 1.00 23.43 C ATOM 41 CG ARG A 3 2.796 1.547 -7.651 1.00 25.51 C ATOM 42 CD ARG A 3 3.172 2.837 -8.363 1.00 32.21 C ATOM 43 NE ARG A 3 2.054 3.387 -9.125 1.00 33.24 N ATOM 44 CZ ARG A 3 2.080 4.578 -9.712 1.00 61.23 C ATOM 45 NH1 ARG A 3 3.162 5.339 -9.627 1.00 1.24 N ATOM 46 NH2 ARG A 3 1.023 5.009 -10.388 1.00 53.10 N ATOM 0 H ARG A 3 2.503 0.812 -5.173 1.00 15.45 H new ATOM 0 HA ARG A 3 3.174 -1.141 -7.004 1.00 61.34 H new ATOM 0 HB2 ARG A 3 4.573 1.508 -6.460 1.00 23.43 H new ATOM 0 HB3 ARG A 3 4.684 0.585 -7.946 1.00 23.43 H new ATOM 0 HG2 ARG A 3 2.263 0.892 -8.340 1.00 25.51 H new ATOM 0 HG3 ARG A 3 2.114 1.769 -6.830 1.00 25.51 H new ATOM 0 HD2 ARG A 3 3.507 3.571 -7.630 1.00 32.21 H new ATOM 0 HD3 ARG A 3 4.011 2.650 -9.034 1.00 32.21 H new ATOM 0 HE ARG A 3 1.207 2.826 -9.211 1.00 33.24 H new ATOM 0 HH11 ARG A 3 3.977 5.010 -9.110 1.00 1.24 H new ATOM 0 HH12 ARG A 3 3.179 6.253 -10.079 1.00 1.24 H new ATOM 0 HH21 ARG A 3 0.189 4.425 -10.457 1.00 53.10 H new ATOM 0 HH22 ARG A 3 1.044 5.924 -10.838 1.00 53.10 H new ATOM 60 N TYR A 4 5.414 -0.778 -4.661 1.00 32.23 N ATOM 61 CA TYR A 4 6.634 -1.340 -4.095 1.00 23.32 C ATOM 62 C TYR A 4 6.317 -2.510 -3.168 1.00 52.20 C ATOM 63 O TYR A 4 5.181 -2.983 -3.112 1.00 24.52 O ATOM 64 CB TYR A 4 7.409 -0.265 -3.331 1.00 22.44 C ATOM 65 CG TYR A 4 7.524 1.044 -4.077 1.00 44.25 C ATOM 66 CD1 TYR A 4 7.815 1.069 -5.436 1.00 25.13 C ATOM 67 CD2 TYR A 4 7.341 2.257 -3.425 1.00 2.13 C ATOM 68 CE1 TYR A 4 7.922 2.263 -6.122 1.00 4.23 C ATOM 69 CE2 TYR A 4 7.445 3.456 -4.103 1.00 13.21 C ATOM 70 CZ TYR A 4 7.736 3.454 -5.451 1.00 60.01 C ATOM 71 OH TYR A 4 7.840 4.646 -6.131 1.00 63.32 O ATOM 0 H TYR A 4 4.932 -0.116 -4.052 1.00 32.23 H new ATOM 0 HA TYR A 4 7.249 -1.708 -4.916 1.00 23.32 H new ATOM 0 HB2 TYR A 4 6.918 -0.086 -2.374 1.00 22.44 H new ATOM 0 HB3 TYR A 4 8.410 -0.637 -3.111 1.00 22.44 H new ATOM 0 HD1 TYR A 4 7.960 0.139 -5.965 1.00 25.13 H new ATOM 0 HD2 TYR A 4 7.113 2.263 -2.369 1.00 2.13 H new ATOM 0 HE1 TYR A 4 8.150 2.264 -7.178 1.00 4.23 H new ATOM 0 HE2 TYR A 4 7.299 4.390 -3.580 1.00 13.21 H new ATOM 0 HH TYR A 4 7.680 5.390 -5.513 1.00 63.32 H new ATOM 81 N THR A 5 7.329 -2.972 -2.441 1.00 2.24 N ATOM 82 CA THR A 5 7.160 -4.086 -1.516 1.00 44.21 C ATOM 83 C THR A 5 5.998 -3.837 -0.561 1.00 44.34 C ATOM 84 O THR A 5 5.667 -2.691 -0.255 1.00 64.00 O ATOM 85 CB THR A 5 8.440 -4.334 -0.696 1.00 1.24 C ATOM 86 OG1 THR A 5 8.727 -3.193 0.121 1.00 44.02 O ATOM 87 CG2 THR A 5 9.622 -4.620 -1.610 1.00 30.25 C ATOM 0 H THR A 5 8.275 -2.592 -2.475 1.00 2.24 H new ATOM 0 HA THR A 5 6.947 -4.968 -2.120 1.00 44.21 H new ATOM 0 HB THR A 5 8.275 -5.204 -0.060 1.00 1.24 H new ATOM 0 HG1 THR A 5 9.506 -3.382 0.685 1.00 44.02 H new ATOM 0 HG21 THR A 5 10.514 -4.792 -1.008 1.00 30.25 H new ATOM 0 HG22 THR A 5 9.412 -5.506 -2.209 1.00 30.25 H new ATOM 0 HG23 THR A 5 9.787 -3.767 -2.269 1.00 30.25 H new ATOM 95 N LYS A 6 5.382 -4.916 -0.093 1.00 20.43 N ATOM 96 CA LYS A 6 4.257 -4.816 0.830 1.00 43.02 C ATOM 97 C LYS A 6 4.609 -3.932 2.022 1.00 12.11 C ATOM 98 O LYS A 6 3.741 -3.279 2.601 1.00 14.33 O ATOM 99 CB LYS A 6 3.845 -6.207 1.317 1.00 51.12 C ATOM 100 CG LYS A 6 3.315 -7.105 0.213 1.00 74.41 C ATOM 101 CD LYS A 6 1.974 -6.616 -0.309 1.00 0.03 C ATOM 102 CE LYS A 6 0.890 -6.725 0.752 1.00 13.44 C ATOM 103 NZ LYS A 6 0.775 -8.109 1.288 1.00 32.23 N ATOM 0 H LYS A 6 5.643 -5.871 -0.338 1.00 20.43 H new ATOM 0 HA LYS A 6 3.421 -4.362 0.297 1.00 43.02 H new ATOM 0 HB2 LYS A 6 4.704 -6.688 1.785 1.00 51.12 H new ATOM 0 HB3 LYS A 6 3.081 -6.102 2.087 1.00 51.12 H new ATOM 0 HG2 LYS A 6 4.034 -7.140 -0.605 1.00 74.41 H new ATOM 0 HG3 LYS A 6 3.211 -8.123 0.589 1.00 74.41 H new ATOM 0 HD2 LYS A 6 2.065 -5.579 -0.633 1.00 0.03 H new ATOM 0 HD3 LYS A 6 1.688 -7.200 -1.184 1.00 0.03 H new ATOM 0 HE2 LYS A 6 1.110 -6.037 1.568 1.00 13.44 H new ATOM 0 HE3 LYS A 6 -0.066 -6.420 0.327 1.00 13.44 H new ATOM 0 HZ1 LYS A 6 -0.135 -8.217 1.779 1.00 32.23 H new ATOM 0 HZ2 LYS A 6 0.828 -8.790 0.504 1.00 32.23 H new ATOM 0 HZ3 LYS A 6 1.552 -8.288 1.956 1.00 32.23 H new ATOM 117 N LYS A 7 5.887 -3.914 2.383 1.00 23.43 N ATOM 118 CA LYS A 7 6.355 -3.108 3.505 1.00 60.43 C ATOM 119 C LYS A 7 7.096 -1.869 3.013 1.00 71.25 C ATOM 120 O LYS A 7 7.054 -1.538 1.828 1.00 75.15 O ATOM 121 CB LYS A 7 7.270 -3.937 4.409 1.00 64.45 C ATOM 122 CG LYS A 7 6.956 -3.795 5.888 1.00 74.34 C ATOM 123 CD LYS A 7 5.679 -4.531 6.259 1.00 21.22 C ATOM 124 CE LYS A 7 5.883 -6.038 6.255 1.00 23.41 C ATOM 125 NZ LYS A 7 4.971 -6.724 7.211 1.00 33.42 N ATOM 0 H LYS A 7 6.618 -4.449 1.915 1.00 23.43 H new ATOM 0 HA LYS A 7 5.485 -2.786 4.077 1.00 60.43 H new ATOM 0 HB2 LYS A 7 7.189 -4.987 4.128 1.00 64.45 H new ATOM 0 HB3 LYS A 7 8.304 -3.639 4.236 1.00 64.45 H new ATOM 0 HG2 LYS A 7 7.786 -4.185 6.476 1.00 74.34 H new ATOM 0 HG3 LYS A 7 6.855 -2.739 6.140 1.00 74.34 H new ATOM 0 HD2 LYS A 7 5.347 -4.210 7.246 1.00 21.22 H new ATOM 0 HD3 LYS A 7 4.889 -4.268 5.556 1.00 21.22 H new ATOM 0 HE2 LYS A 7 5.713 -6.425 5.250 1.00 23.41 H new ATOM 0 HE3 LYS A 7 6.917 -6.265 6.513 1.00 23.41 H new ATOM 0 HZ1 LYS A 7 5.141 -7.749 7.178 1.00 33.42 H new ATOM 0 HZ2 LYS A 7 5.150 -6.374 8.174 1.00 33.42 H new ATOM 0 HZ3 LYS A 7 3.983 -6.529 6.950 1.00 33.42 H new ATOM 139 N VAL A 8 7.776 -1.188 3.930 1.00 74.23 N ATOM 140 CA VAL A 8 8.528 0.013 3.588 1.00 21.13 C ATOM 141 C VAL A 8 9.435 -0.229 2.387 1.00 75.54 C ATOM 142 O VAL A 8 10.147 -1.231 2.307 1.00 55.33 O ATOM 143 CB VAL A 8 9.384 0.495 4.774 1.00 24.03 C ATOM 144 CG1 VAL A 8 10.147 1.758 4.404 1.00 23.31 C ATOM 145 CG2 VAL A 8 8.513 0.728 6.000 1.00 45.34 C ATOM 0 H VAL A 8 7.821 -1.448 4.915 1.00 74.23 H new ATOM 0 HA VAL A 8 7.798 0.783 3.339 1.00 21.13 H new ATOM 0 HB VAL A 8 10.110 -0.282 5.015 1.00 24.03 H new ATOM 0 HG11 VAL A 8 10.746 2.083 5.254 1.00 23.31 H new ATOM 0 HG12 VAL A 8 10.801 1.553 3.557 1.00 23.31 H new ATOM 0 HG13 VAL A 8 9.441 2.544 4.135 1.00 23.31 H new ATOM 0 HG21 VAL A 8 9.134 1.068 6.828 1.00 45.34 H new ATOM 0 HG22 VAL A 8 7.762 1.486 5.774 1.00 45.34 H new ATOM 0 HG23 VAL A 8 8.017 -0.203 6.276 1.00 45.34 H new ATOM 155 N PRO A 9 9.410 0.708 1.428 1.00 12.41 N ATOM 156 CA PRO A 9 10.225 0.620 0.213 1.00 75.13 C ATOM 157 C PRO A 9 11.711 0.809 0.496 1.00 12.11 C ATOM 158 O PRO A 9 12.099 1.701 1.250 1.00 31.22 O ATOM 159 CB PRO A 9 9.695 1.766 -0.653 1.00 62.44 C ATOM 160 CG PRO A 9 9.129 2.744 0.317 1.00 33.41 C ATOM 161 CD PRO A 9 8.585 1.928 1.457 1.00 30.13 C ATOM 0 HA PRO A 9 10.149 -0.360 -0.259 1.00 75.13 H new ATOM 0 HB2 PRO A 9 10.491 2.214 -1.247 1.00 62.44 H new ATOM 0 HB3 PRO A 9 8.935 1.416 -1.351 1.00 62.44 H new ATOM 0 HG2 PRO A 9 9.895 3.438 0.664 1.00 33.41 H new ATOM 0 HG3 PRO A 9 8.343 3.342 -0.145 1.00 33.41 H new ATOM 0 HD2 PRO A 9 8.678 2.453 2.407 1.00 30.13 H new ATOM 0 HD3 PRO A 9 7.528 1.701 1.320 1.00 30.13 H new ATOM 169 N GLN A 10 12.537 -0.035 -0.113 1.00 71.05 N ATOM 170 CA GLN A 10 13.981 0.040 0.074 1.00 11.45 C ATOM 171 C GLN A 10 14.712 -0.115 -1.255 1.00 52.31 C ATOM 172 O GLN A 10 14.096 -0.089 -2.321 1.00 11.33 O ATOM 173 CB GLN A 10 14.446 -1.038 1.054 1.00 31.25 C ATOM 174 CG GLN A 10 13.610 -1.109 2.322 1.00 21.43 C ATOM 175 CD GLN A 10 14.142 -2.124 3.316 1.00 51.53 C ATOM 176 OE1 GLN A 10 13.999 -3.331 3.124 1.00 71.51 O ATOM 177 NE2 GLN A 10 14.760 -1.637 4.385 1.00 2.14 N ATOM 0 H GLN A 10 12.231 -0.779 -0.740 1.00 71.05 H new ATOM 0 HA GLN A 10 14.218 1.022 0.485 1.00 11.45 H new ATOM 0 HB2 GLN A 10 14.418 -2.007 0.556 1.00 31.25 H new ATOM 0 HB3 GLN A 10 15.485 -0.848 1.324 1.00 31.25 H new ATOM 0 HG2 GLN A 10 13.584 -0.126 2.791 1.00 21.43 H new ATOM 0 HG3 GLN A 10 12.583 -1.365 2.062 1.00 21.43 H new ATOM 0 HE21 GLN A 10 14.856 -0.628 4.503 1.00 2.14 H new ATOM 0 HE22 GLN A 10 15.139 -2.271 5.088 1.00 2.14 H new ATOM 186 N VAL A 11 16.029 -0.276 -1.185 1.00 45.22 N ATOM 187 CA VAL A 11 16.845 -0.436 -2.383 1.00 53.14 C ATOM 188 C VAL A 11 16.500 -1.729 -3.114 1.00 54.41 C ATOM 189 O VAL A 11 16.721 -1.851 -4.319 1.00 15.41 O ATOM 190 CB VAL A 11 18.347 -0.436 -2.044 1.00 61.21 C ATOM 191 CG1 VAL A 11 19.182 -0.493 -3.315 1.00 34.45 C ATOM 192 CG2 VAL A 11 18.706 0.788 -1.215 1.00 71.03 C ATOM 0 H VAL A 11 16.554 -0.299 -0.311 1.00 45.22 H new ATOM 0 HA VAL A 11 16.627 0.414 -3.030 1.00 53.14 H new ATOM 0 HB VAL A 11 18.568 -1.325 -1.453 1.00 61.21 H new ATOM 0 HG11 VAL A 11 20.241 -0.492 -3.055 1.00 34.45 H new ATOM 0 HG12 VAL A 11 18.944 -1.403 -3.866 1.00 34.45 H new ATOM 0 HG13 VAL A 11 18.960 0.375 -3.935 1.00 34.45 H new ATOM 0 HG21 VAL A 11 19.771 0.772 -0.985 1.00 71.03 H new ATOM 0 HG22 VAL A 11 18.470 1.691 -1.778 1.00 71.03 H new ATOM 0 HG23 VAL A 11 18.134 0.780 -0.287 1.00 71.03 H new ATOM 202 N SER A 12 15.956 -2.692 -2.377 1.00 0.21 N ATOM 203 CA SER A 12 15.583 -3.978 -2.954 1.00 51.10 C ATOM 204 C SER A 12 14.066 -4.112 -3.047 1.00 50.10 C ATOM 205 O SER A 12 13.350 -3.893 -2.069 1.00 53.25 O ATOM 206 CB SER A 12 16.157 -5.122 -2.117 1.00 20.34 C ATOM 207 OG SER A 12 15.327 -5.406 -1.003 1.00 42.15 O ATOM 0 H SER A 12 15.764 -2.606 -1.379 1.00 0.21 H new ATOM 0 HA SER A 12 15.997 -4.031 -3.961 1.00 51.10 H new ATOM 0 HB2 SER A 12 16.259 -6.014 -2.735 1.00 20.34 H new ATOM 0 HB3 SER A 12 17.157 -4.858 -1.772 1.00 20.34 H new ATOM 0 HG SER A 12 15.715 -6.142 -0.485 1.00 42.15 H new ATOM 213 N THR A 13 13.582 -4.474 -4.231 1.00 54.21 N ATOM 214 CA THR A 13 12.151 -4.636 -4.454 1.00 74.42 C ATOM 215 C THR A 13 11.877 -5.690 -5.522 1.00 13.34 C ATOM 216 O THR A 13 12.736 -6.017 -6.340 1.00 43.11 O ATOM 217 CB THR A 13 11.494 -3.309 -4.878 1.00 72.23 C ATOM 218 OG1 THR A 13 12.410 -2.538 -5.664 1.00 31.24 O ATOM 219 CG2 THR A 13 11.061 -2.506 -3.661 1.00 21.32 C ATOM 0 H THR A 13 14.160 -4.661 -5.050 1.00 54.21 H new ATOM 0 HA THR A 13 11.719 -4.960 -3.507 1.00 74.42 H new ATOM 0 HB THR A 13 10.611 -3.540 -5.473 1.00 72.23 H new ATOM 0 HG1 THR A 13 11.984 -1.697 -5.931 1.00 31.24 H new ATOM 0 HG21 THR A 13 10.600 -1.573 -3.986 1.00 21.32 H new ATOM 0 HG22 THR A 13 10.341 -3.084 -3.081 1.00 21.32 H new ATOM 0 HG23 THR A 13 11.931 -2.285 -3.043 1.00 21.32 H new ATOM 227 N PRO A 14 10.651 -6.234 -5.516 1.00 30.31 N ATOM 228 CA PRO A 14 10.235 -7.258 -6.479 1.00 23.41 C ATOM 229 C PRO A 14 10.088 -6.701 -7.890 1.00 52.25 C ATOM 230 O PRO A 14 9.255 -5.828 -8.141 1.00 64.54 O ATOM 231 CB PRO A 14 8.878 -7.720 -5.942 1.00 23.31 C ATOM 232 CG PRO A 14 8.366 -6.561 -5.160 1.00 12.43 C ATOM 233 CD PRO A 14 9.576 -5.892 -4.569 1.00 43.02 C ATOM 0 HA PRO A 14 10.970 -8.059 -6.565 1.00 23.41 H new ATOM 0 HB2 PRO A 14 8.199 -7.981 -6.754 1.00 23.31 H new ATOM 0 HB3 PRO A 14 8.981 -8.606 -5.315 1.00 23.31 H new ATOM 0 HG2 PRO A 14 7.813 -5.873 -5.799 1.00 12.43 H new ATOM 0 HG3 PRO A 14 7.681 -6.890 -4.378 1.00 12.43 H new ATOM 0 HD2 PRO A 14 9.440 -4.814 -4.488 1.00 43.02 H new ATOM 0 HD3 PRO A 14 9.791 -6.262 -3.567 1.00 43.02 H new