USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.537 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.915 -6.080 -5.395 1.00 1.23 N ATOM 60 CA SER A 4 0.770 -6.830 -6.637 1.00 11.13 C ATOM 61 C SER A 4 0.917 -5.912 -7.846 1.00 44.22 C ATOM 62 O SER A 4 1.250 -6.361 -8.943 1.00 52.23 O ATOM 63 CB SER A 4 -0.589 -7.532 -6.678 1.00 0.34 C ATOM 64 OG SER A 4 -0.617 -8.641 -5.796 1.00 1.42 O ATOM 0 HA SER A 4 1.560 -7.580 -6.674 1.00 11.13 H new ATOM 0 HB2 SER A 4 -1.374 -6.827 -6.406 1.00 0.34 H new ATOM 0 HB3 SER A 4 -0.799 -7.866 -7.694 1.00 0.34 H new ATOM 0 HG SER A 4 -1.496 -9.071 -5.839 1.00 1.42 H new ATOM 70 N ARG A 5 0.668 -4.623 -7.637 1.00 73.30 N ATOM 71 CA ARG A 5 0.771 -3.641 -8.709 1.00 60.15 C ATOM 72 C ARG A 5 2.152 -3.686 -9.356 1.00 43.14 C ATOM 73 O ARG A 5 2.315 -3.328 -10.523 1.00 71.42 O ATOM 74 CB ARG A 5 0.493 -2.236 -8.172 1.00 24.24 C ATOM 75 CG ARG A 5 -0.986 -1.903 -8.074 1.00 34.04 C ATOM 76 CD ARG A 5 -1.488 -1.220 -9.336 1.00 14.20 C ATOM 77 NE ARG A 5 -2.246 -0.008 -9.038 1.00 13.42 N ATOM 78 CZ ARG A 5 -2.662 0.846 -9.967 1.00 13.14 C ATOM 79 NH1 ARG A 5 -2.396 0.621 -11.246 1.00 3.12 N ATOM 80 NH2 ARG A 5 -3.347 1.927 -9.617 1.00 12.44 N ATOM 0 H ARG A 5 0.393 -4.235 -6.735 1.00 73.30 H new ATOM 0 HA ARG A 5 0.026 -3.887 -9.465 1.00 60.15 H new ATOM 0 HB2 ARG A 5 0.945 -2.137 -7.185 1.00 24.24 H new ATOM 0 HB3 ARG A 5 0.979 -1.506 -8.819 1.00 24.24 H new ATOM 0 HG2 ARG A 5 -1.555 -2.817 -7.903 1.00 34.04 H new ATOM 0 HG3 ARG A 5 -1.158 -1.254 -7.215 1.00 34.04 H new ATOM 0 HD2 ARG A 5 -0.641 -0.970 -9.974 1.00 14.20 H new ATOM 0 HD3 ARG A 5 -2.116 -1.912 -9.897 1.00 14.20 H new ATOM 0 HE ARG A 5 -2.468 0.194 -8.063 1.00 13.42 H new ATOM 0 HH11 ARG A 5 -1.871 -0.210 -11.519 1.00 3.12 H new ATOM 0 HH12 ARG A 5 -2.717 1.278 -11.957 1.00 3.12 H new ATOM 0 HH21 ARG A 5 -3.555 2.103 -8.634 1.00 12.44 H new ATOM 0 HH22 ARG A 5 -3.666 2.582 -10.331 1.00 12.44 H new ATOM 94 N VAL A 6 3.145 -4.127 -8.590 1.00 70.13 N ATOM 95 CA VAL A 6 4.512 -4.219 -9.088 1.00 61.34 C ATOM 96 C VAL A 6 4.628 -5.274 -10.183 1.00 23.32 C ATOM 97 O VAL A 6 5.638 -5.349 -10.882 1.00 61.21 O ATOM 98 CB VAL A 6 5.500 -4.559 -7.957 1.00 2.44 C ATOM 99 CG1 VAL A 6 6.935 -4.429 -8.444 1.00 3.24 C ATOM 100 CG2 VAL A 6 5.255 -3.665 -6.750 1.00 70.02 C ATOM 0 H VAL A 6 3.028 -4.426 -7.622 1.00 70.13 H new ATOM 0 HA VAL A 6 4.765 -3.242 -9.500 1.00 61.34 H new ATOM 0 HB VAL A 6 5.337 -5.593 -7.654 1.00 2.44 H new ATOM 0 HG11 VAL A 6 7.619 -4.673 -7.631 1.00 3.24 H new ATOM 0 HG12 VAL A 6 7.101 -5.114 -9.275 1.00 3.24 H new ATOM 0 HG13 VAL A 6 7.116 -3.406 -8.775 1.00 3.24 H new ATOM 0 HG21 VAL A 6 5.962 -3.919 -5.960 1.00 70.02 H new ATOM 0 HG22 VAL A 6 5.390 -2.622 -7.036 1.00 70.02 H new ATOM 0 HG23 VAL A 6 4.238 -3.813 -6.388 1.00 70.02 H new ATOM 110 N ALA A 7 3.587 -6.088 -10.326 1.00 1.32 N ATOM 111 CA ALA A 7 3.571 -7.137 -11.337 1.00 70.31 C ATOM 112 C ALA A 7 3.941 -6.584 -12.709 1.00 3.31 C ATOM 113 O ALA A 7 4.396 -7.321 -13.584 1.00 55.21 O ATOM 114 CB ALA A 7 2.203 -7.802 -11.386 1.00 23.32 C ATOM 0 H ALA A 7 2.744 -6.041 -9.754 1.00 1.32 H new ATOM 0 HA ALA A 7 4.317 -7.883 -11.062 1.00 70.31 H new ATOM 0 HB1 ALA A 7 2.205 -8.584 -12.146 1.00 23.32 H new ATOM 0 HB2 ALA A 7 1.977 -8.241 -10.414 1.00 23.32 H new ATOM 0 HB3 ALA A 7 1.446 -7.058 -11.633 1.00 23.32 H new ATOM 120 N ARG A 8 3.744 -5.282 -12.890 1.00 33.05 N ATOM 121 CA ARG A 8 4.055 -4.630 -14.156 1.00 23.50 C ATOM 122 C ARG A 8 5.452 -5.015 -14.636 1.00 11.41 C ATOM 123 O ARG A 8 5.739 -4.984 -15.832 1.00 12.12 O ATOM 124 CB ARG A 8 3.954 -3.111 -14.011 1.00 3.04 C ATOM 125 CG ARG A 8 2.701 -2.651 -13.284 1.00 3.51 C ATOM 126 CD ARG A 8 1.886 -1.688 -14.134 1.00 22.42 C ATOM 127 NE ARG A 8 1.375 -2.326 -15.344 1.00 51.33 N ATOM 128 CZ ARG A 8 0.496 -1.755 -16.160 1.00 52.22 C ATOM 129 NH1 ARG A 8 0.033 -0.541 -15.897 1.00 0.43 N ATOM 130 NH2 ARG A 8 0.078 -2.399 -17.243 1.00 1.43 N ATOM 0 H ARG A 8 3.370 -4.658 -12.175 1.00 33.05 H new ATOM 0 HA ARG A 8 3.329 -4.965 -14.897 1.00 23.50 H new ATOM 0 HB2 ARG A 8 4.830 -2.747 -13.474 1.00 3.04 H new ATOM 0 HB3 ARG A 8 3.976 -2.658 -15.002 1.00 3.04 H new ATOM 0 HG2 ARG A 8 2.090 -3.516 -13.026 1.00 3.51 H new ATOM 0 HG3 ARG A 8 2.979 -2.166 -12.348 1.00 3.51 H new ATOM 0 HD2 ARG A 8 1.052 -1.303 -13.547 1.00 22.42 H new ATOM 0 HD3 ARG A 8 2.505 -0.833 -14.408 1.00 22.42 H new ATOM 0 HE ARG A 8 1.711 -3.261 -15.575 1.00 51.33 H new ATOM 0 HH11 ARG A 8 0.352 -0.043 -15.066 1.00 0.43 H new ATOM 0 HH12 ARG A 8 -0.642 -0.105 -16.526 1.00 0.43 H new ATOM 0 HH21 ARG A 8 0.432 -3.333 -17.449 1.00 1.43 H new ATOM 0 HH22 ARG A 8 -0.597 -1.960 -17.869 1.00 1.43 H new ATOM 144 N GLY A 9 6.317 -5.376 -13.693 1.00 65.14 N ATOM 145 CA GLY A 9 7.673 -5.760 -14.040 1.00 24.24 C ATOM 146 C GLY A 9 7.721 -6.745 -15.191 1.00 41.32 C ATOM 147 O GLY A 9 8.506 -6.580 -16.125 1.00 22.11 O ATOM 0 H GLY A 9 6.103 -5.409 -12.696 1.00 65.14 H new ATOM 0 HA2 GLY A 9 8.243 -4.869 -14.304 1.00 24.24 H new ATOM 0 HA3 GLY A 9 8.157 -6.201 -13.168 1.00 24.24 H new ATOM 151 N TRP A 10 6.881 -7.771 -15.125 1.00 11.02 N ATOM 152 CA TRP A 10 6.832 -8.787 -16.170 1.00 71.10 C ATOM 153 C TRP A 10 5.411 -8.960 -16.695 1.00 32.22 C ATOM 154 O TRP A 10 4.774 -7.997 -17.119 1.00 43.15 O ATOM 155 CB TRP A 10 7.358 -10.121 -15.638 1.00 63.11 C ATOM 156 CG TRP A 10 6.844 -10.460 -14.272 1.00 24.14 C ATOM 157 CD1 TRP A 10 5.923 -11.418 -13.957 1.00 0.42 C ATOM 158 CD2 TRP A 10 7.222 -9.842 -13.037 1.00 15.25 C ATOM 159 NE1 TRP A 10 5.705 -11.432 -12.600 1.00 55.22 N ATOM 160 CE2 TRP A 10 6.490 -10.475 -12.013 1.00 73.31 C ATOM 161 CE3 TRP A 10 8.107 -8.816 -12.695 1.00 65.42 C ATOM 162 CZ2 TRP A 10 6.617 -10.115 -10.674 1.00 44.54 C ATOM 163 CZ3 TRP A 10 8.233 -8.459 -11.366 1.00 71.42 C ATOM 164 CH2 TRP A 10 7.492 -9.107 -10.369 1.00 31.31 C ATOM 0 H TRP A 10 6.224 -7.922 -14.359 1.00 11.02 H new ATOM 0 HA TRP A 10 7.466 -8.457 -16.993 1.00 71.10 H new ATOM 0 HB2 TRP A 10 7.080 -10.915 -16.331 1.00 63.11 H new ATOM 0 HB3 TRP A 10 8.447 -10.089 -15.611 1.00 63.11 H new ATOM 0 HD1 TRP A 10 5.438 -12.069 -14.669 1.00 0.42 H new ATOM 0 HE1 TRP A 10 5.063 -12.054 -12.109 1.00 55.22 H new ATOM 0 HE3 TRP A 10 8.683 -8.311 -13.456 1.00 65.42 H new ATOM 0 HZ2 TRP A 10 6.046 -10.613 -9.904 1.00 44.54 H new ATOM 0 HZ3 TRP A 10 8.914 -7.667 -11.091 1.00 71.42 H new ATOM 0 HH2 TRP A 10 7.613 -8.805 -9.339 1.00 31.31 H new ATOM 175 N GLY A 11 4.919 -10.195 -16.662 1.00 55.12 N ATOM 176 CA GLY A 11 3.575 -10.471 -17.138 1.00 4.24 C ATOM 177 C GLY A 11 2.754 -11.253 -16.132 1.00 71.24 C ATOM 178 O GLY A 11 2.567 -10.814 -14.998 1.00 34.24 O ATOM 0 H GLY A 11 5.426 -11.009 -16.315 1.00 55.12 H new ATOM 0 HA2 GLY A 11 3.071 -9.530 -17.361 1.00 4.24 H new ATOM 0 HA3 GLY A 11 3.631 -11.032 -18.071 1.00 4.24 H new ATOM 182 N ARG A 12 2.261 -12.415 -16.550 1.00 11.25 N ATOM 183 CA ARG A 12 1.452 -13.259 -15.678 1.00 42.31 C ATOM 184 C ARG A 12 2.032 -14.668 -15.595 1.00 2.44 C ATOM 185 O ARG A 12 1.931 -15.333 -14.563 1.00 53.35 O ATOM 186 CB ARG A 12 0.010 -13.318 -16.185 1.00 62.54 C ATOM 187 CG ARG A 12 -0.100 -13.385 -17.700 1.00 33.22 C ATOM 188 CD ARG A 12 -0.264 -12.001 -18.308 1.00 33.11 C ATOM 189 NE ARG A 12 0.002 -11.999 -19.744 1.00 21.11 N ATOM 190 CZ ARG A 12 -0.849 -12.466 -20.650 1.00 35.40 C ATOM 191 NH1 ARG A 12 -2.016 -12.970 -20.271 1.00 21.13 N ATOM 192 NH2 ARG A 12 -0.535 -12.430 -21.939 1.00 12.04 N ATOM 0 H ARG A 12 2.408 -12.793 -17.486 1.00 11.25 H new ATOM 0 HA ARG A 12 1.461 -12.822 -14.680 1.00 42.31 H new ATOM 0 HB2 ARG A 12 -0.482 -14.190 -15.754 1.00 62.54 H new ATOM 0 HB3 ARG A 12 -0.528 -12.440 -15.828 1.00 62.54 H new ATOM 0 HG2 ARG A 12 0.791 -13.860 -18.110 1.00 33.22 H new ATOM 0 HG3 ARG A 12 -0.950 -14.008 -17.977 1.00 33.22 H new ATOM 0 HD2 ARG A 12 -1.277 -11.643 -18.127 1.00 33.11 H new ATOM 0 HD3 ARG A 12 0.413 -11.305 -17.813 1.00 33.11 H new ATOM 0 HE ARG A 12 0.891 -11.618 -20.069 1.00 21.11 H new ATOM 0 HH11 ARG A 12 -2.262 -12.999 -19.281 1.00 21.13 H new ATOM 0 HH12 ARG A 12 -2.668 -13.328 -20.969 1.00 21.13 H new ATOM 0 HH21 ARG A 12 0.361 -12.043 -22.235 1.00 12.04 H new ATOM 0 HH22 ARG A 12 -1.190 -12.789 -22.634 1.00 12.04 H new ATOM 206 N LYS A 13 2.640 -15.117 -16.687 1.00 61.22 N ATOM 207 CA LYS A 13 3.237 -16.446 -16.739 1.00 64.30 C ATOM 208 C LYS A 13 4.136 -16.686 -15.530 1.00 63.33 C ATOM 209 O LYS A 13 4.351 -17.828 -15.121 1.00 73.13 O ATOM 210 CB LYS A 13 4.043 -16.616 -18.029 1.00 3.21 C ATOM 211 CG LYS A 13 4.732 -15.342 -18.488 1.00 31.13 C ATOM 212 CD LYS A 13 5.699 -15.611 -19.628 1.00 44.02 C ATOM 213 CE LYS A 13 5.098 -15.227 -20.971 1.00 41.14 C ATOM 214 NZ LYS A 13 5.030 -16.388 -21.901 1.00 60.21 N ATOM 0 H LYS A 13 2.732 -14.580 -17.549 1.00 61.22 H new ATOM 0 HA LYS A 13 2.431 -17.180 -16.722 1.00 64.30 H new ATOM 0 HB2 LYS A 13 4.794 -17.391 -17.879 1.00 3.21 H new ATOM 0 HB3 LYS A 13 3.378 -16.965 -18.819 1.00 3.21 H new ATOM 0 HG2 LYS A 13 3.983 -14.617 -18.808 1.00 31.13 H new ATOM 0 HG3 LYS A 13 5.270 -14.896 -17.651 1.00 31.13 H new ATOM 0 HD2 LYS A 13 6.619 -15.050 -19.466 1.00 44.02 H new ATOM 0 HD3 LYS A 13 5.968 -16.667 -19.637 1.00 44.02 H new ATOM 0 HE2 LYS A 13 4.097 -14.825 -20.819 1.00 41.14 H new ATOM 0 HE3 LYS A 13 5.695 -14.435 -21.423 1.00 41.14 H new ATOM 0 HZ1 LYS A 13 4.615 -16.085 -22.805 1.00 60.21 H new ATOM 0 HZ2 LYS A 13 5.988 -16.757 -22.067 1.00 60.21 H new ATOM 0 HZ3 LYS A 13 4.440 -17.134 -21.482 1.00 60.21 H new ATOM 228 N CYS A 14 4.658 -15.605 -14.963 1.00 12.54 N ATOM 229 CA CYS A 14 5.533 -15.698 -13.800 1.00 2.14 C ATOM 230 C CYS A 14 4.720 -15.812 -12.515 1.00 13.45 C ATOM 231 O CYS A 14 3.755 -15.078 -12.294 1.00 65.42 O ATOM 232 CB CYS A 14 6.454 -14.478 -13.729 1.00 35.52 C ATOM 233 SG CYS A 14 8.213 -14.886 -13.635 1.00 53.22 S ATOM 0 H CYS A 14 4.491 -14.653 -15.290 1.00 12.54 H new ATOM 0 HA CYS A 14 6.140 -16.597 -13.905 1.00 2.14 H new ATOM 0 HB2 CYS A 14 6.283 -13.855 -14.607 1.00 35.52 H new ATOM 0 HB3 CYS A 14 6.183 -13.882 -12.858 1.00 35.52 H new ATOM 0 HG CYS A 14 8.918 -13.805 -13.794 1.00 53.22 H new ATOM 239 N PRO A 15 5.115 -16.754 -11.645 1.00 53.33 N ATOM 240 CA PRO A 15 4.435 -16.987 -10.368 1.00 0.24 C ATOM 241 C PRO A 15 4.651 -15.846 -9.379 1.00 50.45 C ATOM 242 O PRO A 15 3.769 -15.527 -8.581 1.00 52.31 O ATOM 243 CB PRO A 15 5.084 -18.273 -9.850 1.00 4.42 C ATOM 244 CG PRO A 15 6.428 -18.304 -10.493 1.00 73.33 C ATOM 245 CD PRO A 15 6.256 -17.664 -11.843 1.00 14.43 C ATOM 0 HA PRO A 15 3.354 -17.057 -10.489 1.00 0.24 H new ATOM 0 HB2 PRO A 15 5.165 -18.266 -8.763 1.00 4.42 H new ATOM 0 HB3 PRO A 15 4.496 -19.150 -10.120 1.00 4.42 H new ATOM 0 HG2 PRO A 15 7.160 -17.761 -9.894 1.00 73.33 H new ATOM 0 HG3 PRO A 15 6.791 -19.327 -10.590 1.00 73.33 H new ATOM 0 HD2 PRO A 15 7.152 -17.124 -12.149 1.00 14.43 H new ATOM 0 HD3 PRO A 15 6.050 -18.405 -12.616 1.00 14.43 H new ATOM 253 N LEU A 16 5.828 -15.233 -9.438 1.00 64.42 N ATOM 254 CA LEU A 16 6.160 -14.126 -8.548 1.00 63.22 C ATOM 255 C LEU A 16 4.930 -13.273 -8.258 1.00 74.11 C ATOM 256 O LEU A 16 4.570 -13.057 -7.101 1.00 34.23 O ATOM 257 CB LEU A 16 7.260 -13.261 -9.166 1.00 63.42 C ATOM 258 CG LEU A 16 8.117 -13.932 -10.241 1.00 54.42 C ATOM 259 CD1 LEU A 16 9.041 -12.917 -10.897 1.00 31.24 C ATOM 260 CD2 LEU A 16 8.918 -15.080 -9.646 1.00 4.45 C ATOM 0 H LEU A 16 6.569 -15.484 -10.093 1.00 64.42 H new ATOM 0 HA LEU A 16 6.520 -14.544 -7.608 1.00 63.22 H new ATOM 0 HB2 LEU A 16 6.797 -12.375 -9.600 1.00 63.42 H new ATOM 0 HB3 LEU A 16 7.917 -12.919 -8.367 1.00 63.42 H new ATOM 0 HG LEU A 16 7.455 -14.337 -11.006 1.00 54.42 H new ATOM 0 HD11 LEU A 16 9.643 -13.412 -11.659 1.00 31.24 H new ATOM 0 HD12 LEU A 16 8.446 -12.129 -11.360 1.00 31.24 H new ATOM 0 HD13 LEU A 16 9.697 -12.481 -10.143 1.00 31.24 H new ATOM 0 HD21 LEU A 16 9.521 -15.545 -10.426 1.00 4.45 H new ATOM 0 HD22 LEU A 16 9.571 -14.699 -8.860 1.00 4.45 H new ATOM 0 HD23 LEU A 16 8.237 -15.819 -9.225 1.00 4.45 H new ATOM 272 N PHE A 17 4.287 -12.792 -9.317 1.00 13.10 N ATOM 273 CA PHE A 17 3.095 -11.963 -9.176 1.00 70.23 C ATOM 274 C PHE A 17 1.951 -12.507 -10.027 1.00 32.34 C ATOM 275 O PHE A 17 0.959 -11.819 -10.266 1.00 64.44 O ATOM 276 CB PHE A 17 3.402 -10.519 -9.578 1.00 31.11 C ATOM 277 CG PHE A 17 4.038 -9.714 -8.481 1.00 61.10 C ATOM 278 CD1 PHE A 17 5.167 -10.180 -7.827 1.00 30.41 C ATOM 279 CD2 PHE A 17 3.507 -8.491 -8.104 1.00 32.33 C ATOM 280 CE1 PHE A 17 5.755 -9.442 -6.817 1.00 42.03 C ATOM 281 CE2 PHE A 17 4.091 -7.748 -7.095 1.00 71.32 C ATOM 282 CZ PHE A 17 5.216 -8.225 -6.450 1.00 54.34 C ATOM 0 H PHE A 17 4.571 -12.962 -10.282 1.00 13.10 H new ATOM 0 HA PHE A 17 2.789 -11.985 -8.130 1.00 70.23 H new ATOM 0 HB2 PHE A 17 4.064 -10.524 -10.444 1.00 31.11 H new ATOM 0 HB3 PHE A 17 2.477 -10.032 -9.886 1.00 31.11 H new ATOM 0 HD1 PHE A 17 5.593 -11.131 -8.110 1.00 30.41 H new ATOM 0 HD2 PHE A 17 2.627 -8.114 -8.604 1.00 32.33 H new ATOM 0 HE1 PHE A 17 6.635 -9.817 -6.316 1.00 42.03 H new ATOM 0 HE2 PHE A 17 3.668 -6.796 -6.811 1.00 71.32 H new ATOM 0 HZ PHE A 17 5.673 -7.647 -5.660 1.00 54.34 H new ATOM 292 N GLY A 18 2.097 -13.749 -10.481 1.00 11.53 N ATOM 293 CA GLY A 18 1.069 -14.364 -11.300 1.00 25.51 C ATOM 294 C GLY A 18 0.644 -13.482 -12.457 1.00 64.51 C ATOM 295 O GLY A 18 -0.464 -12.947 -12.463 1.00 42.15 O ATOM 0 H GLY A 18 2.908 -14.339 -10.296 1.00 11.53 H new ATOM 0 HA2 GLY A 18 1.438 -15.314 -11.688 1.00 25.51 H new ATOM 0 HA3 GLY A 18 0.201 -14.588 -10.680 1.00 25.51 H new