USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 GLY N :NH3+ -120:sc= 0.113 (180deg=0) USER MOD Single : A 4 SER OG : rot -36:sc= 0.235 USER MOD Single : A 10 ASN :FLIP amide:sc= 0.935 F(o=0,f=0.94) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.522 F(o=-1.6!,f=0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.757 6.188 -2.735 1.00 0.00 N ATOM 2 CA GLY A 1 -4.516 5.718 -3.360 1.00 0.00 C ATOM 3 C GLY A 1 -4.147 4.332 -2.886 1.00 0.00 C ATOM 4 O GLY A 1 -4.902 3.710 -2.140 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.464 6.383 -3.472 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.120 5.456 -2.091 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.567 7.058 -2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.632 5.714 -4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.706 6.410 -3.129 1.00 0.00 H new ATOM 10 N CYS A 2 -2.970 3.878 -3.282 1.00 0.00 N ATOM 11 CA CYS A 2 -2.479 2.519 -3.012 1.00 0.00 C ATOM 12 C CYS A 2 -2.290 2.290 -1.531 1.00 0.00 C ATOM 13 O CYS A 2 -2.594 1.238 -1.000 1.00 0.00 O ATOM 14 CB CYS A 2 -1.144 2.345 -3.691 1.00 0.00 C ATOM 15 SG CYS A 2 -0.543 0.630 -3.788 1.00 0.00 S ATOM 0 H CYS A 2 -2.309 4.447 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.213 1.806 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.213 2.747 -4.702 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.403 2.943 -3.160 1.00 0.00 H new ATOM 20 N CYS A 3 -1.804 3.295 -0.870 1.00 0.00 N ATOM 21 CA CYS A 3 -1.541 3.228 0.570 1.00 0.00 C ATOM 22 C CYS A 3 -2.845 3.016 1.384 1.00 0.00 C ATOM 23 O CYS A 3 -2.821 2.566 2.529 1.00 0.00 O ATOM 24 CB CYS A 3 -0.793 4.486 1.040 1.00 0.00 C ATOM 25 SG CYS A 3 -0.196 4.428 2.767 1.00 0.00 S ATOM 0 H CYS A 3 -1.572 4.193 -1.295 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.906 2.361 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.060 4.651 0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.453 5.346 0.928 1.00 0.00 H new ATOM 30 N SER A 4 -3.972 3.311 0.788 1.00 0.00 N ATOM 31 CA SER A 4 -5.230 3.104 1.445 1.00 0.00 C ATOM 32 C SER A 4 -5.907 1.857 0.867 1.00 0.00 C ATOM 33 O SER A 4 -7.022 1.515 1.241 1.00 0.00 O ATOM 34 CB SER A 4 -6.117 4.355 1.278 1.00 0.00 C ATOM 35 OG SER A 4 -7.319 4.302 2.047 1.00 0.00 O ATOM 0 H SER A 4 -4.041 3.696 -0.154 1.00 0.00 H new ATOM 0 HA SER A 4 -5.072 2.944 2.512 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.547 5.237 1.568 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.373 4.473 0.225 1.00 0.00 H new ATOM 0 HG SER A 4 -7.657 3.382 2.062 1.00 0.00 H new ATOM 41 N ASP A 5 -5.210 1.163 -0.002 1.00 0.00 N ATOM 42 CA ASP A 5 -5.771 0.017 -0.682 1.00 0.00 C ATOM 43 C ASP A 5 -4.866 -1.198 -0.491 1.00 0.00 C ATOM 44 O ASP A 5 -3.837 -1.336 -1.163 1.00 0.00 O ATOM 45 CB ASP A 5 -5.968 0.355 -2.157 1.00 0.00 C ATOM 46 CG ASP A 5 -6.659 -0.718 -2.956 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.850 -1.004 -2.696 1.00 0.00 O ATOM 48 OD2 ASP A 5 -6.067 -1.218 -3.929 1.00 0.00 O ATOM 0 H ASP A 5 -4.245 1.374 -0.257 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.744 -0.233 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.547 1.276 -2.232 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.994 0.553 -2.605 1.00 0.00 H new ATOM 53 N PRO A 6 -5.231 -2.077 0.469 1.00 0.00 N ATOM 54 CA PRO A 6 -4.429 -3.250 0.869 1.00 0.00 C ATOM 55 C PRO A 6 -3.813 -4.108 -0.279 1.00 0.00 C ATOM 56 O PRO A 6 -2.608 -4.393 -0.216 1.00 0.00 O ATOM 57 CB PRO A 6 -5.379 -4.071 1.741 1.00 0.00 C ATOM 58 CG PRO A 6 -6.325 -3.069 2.304 1.00 0.00 C ATOM 59 CD PRO A 6 -6.485 -1.996 1.259 1.00 0.00 C ATOM 0 HA PRO A 6 -3.529 -2.908 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.903 -4.827 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.840 -4.596 2.530 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.285 -3.530 2.537 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.939 -2.651 3.233 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.362 -2.173 0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.609 -1.012 1.712 1.00 0.00 H new ATOM 67 N PRO A 7 -4.599 -4.528 -1.347 1.00 0.00 N ATOM 68 CA PRO A 7 -4.081 -5.377 -2.436 1.00 0.00 C ATOM 69 C PRO A 7 -2.749 -4.900 -3.020 1.00 0.00 C ATOM 70 O PRO A 7 -1.847 -5.709 -3.253 1.00 0.00 O ATOM 71 CB PRO A 7 -5.184 -5.351 -3.506 1.00 0.00 C ATOM 72 CG PRO A 7 -6.166 -4.331 -3.049 1.00 0.00 C ATOM 73 CD PRO A 7 -6.027 -4.243 -1.566 1.00 0.00 C ATOM 0 HA PRO A 7 -3.861 -6.377 -2.061 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.776 -5.091 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.654 -6.329 -3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.968 -3.366 -3.515 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.180 -4.617 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.303 -3.257 -1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.665 -4.966 -1.058 1.00 0.00 H new ATOM 81 N CYS A 8 -2.597 -3.612 -3.235 1.00 0.00 N ATOM 82 CA CYS A 8 -1.341 -3.145 -3.752 1.00 0.00 C ATOM 83 C CYS A 8 -0.418 -2.707 -2.620 1.00 0.00 C ATOM 84 O CYS A 8 0.784 -2.886 -2.710 1.00 0.00 O ATOM 85 CB CYS A 8 -1.511 -2.033 -4.798 1.00 0.00 C ATOM 86 SG CYS A 8 -2.207 -0.476 -4.166 1.00 0.00 S ATOM 0 H CYS A 8 -3.303 -2.895 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.876 -3.985 -4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.539 -1.823 -5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.154 -2.402 -5.597 1.00 0.00 H new ATOM 91 N ARG A 9 -1.002 -2.212 -1.518 1.00 0.00 N ATOM 92 CA ARG A 9 -0.259 -1.674 -0.357 1.00 0.00 C ATOM 93 C ARG A 9 0.755 -2.666 0.177 1.00 0.00 C ATOM 94 O ARG A 9 1.851 -2.294 0.604 1.00 0.00 O ATOM 95 CB ARG A 9 -1.222 -1.374 0.750 1.00 0.00 C ATOM 96 CG ARG A 9 -0.606 -0.584 1.880 1.00 0.00 C ATOM 97 CD ARG A 9 -1.626 -0.182 2.918 1.00 0.00 C ATOM 98 NE ARG A 9 -2.307 -1.322 3.527 1.00 0.00 N ATOM 99 CZ ARG A 9 -3.482 -1.260 4.156 1.00 0.00 C ATOM 100 NH1 ARG A 9 -4.148 -0.100 4.241 1.00 0.00 N ATOM 101 NH2 ARG A 9 -3.983 -2.352 4.707 1.00 0.00 N ATOM 0 H ARG A 9 -2.015 -2.171 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 9 0.263 -0.778 -0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.068 -0.818 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.616 -2.311 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.176 -1.179 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.128 0.309 1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.132 0.397 3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.367 0.471 2.457 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.851 -2.232 3.467 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.757 0.744 3.823 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.046 -0.062 4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.472 -3.233 4.649 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.881 -2.314 5.190 1.00 0.00 H new ATOM 115 N ASN A 10 0.367 -3.910 0.172 1.00 0.00 N ATOM 116 CA ASN A 10 1.248 -5.024 0.613 1.00 0.00 C ATOM 117 C ASN A 10 2.549 -5.112 -0.179 1.00 0.00 C ATOM 118 O ASN A 10 3.554 -5.639 0.305 1.00 0.00 O ATOM 119 CB ASN A 10 0.531 -6.381 0.607 1.00 0.00 C ATOM 120 CG ASN A 10 -0.408 -6.561 1.777 1.00 0.00 C ATOM 121 OD1 ASN A 10 0.078 -7.133 2.839 1.00 0.00 O flip ATOM 122 ND2 ASN A 10 -1.575 -6.190 1.720 1.00 0.00 N flip ATOM 0 H ASN A 10 -0.560 -4.209 -0.131 1.00 0.00 H new ATOM 0 HA ASN A 10 1.508 -4.782 1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.031 -6.484 -0.321 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.274 -7.178 0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.928 -5.744 0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.193 -6.327 2.520 1.00 0.00 H new ATOM 129 N LYS A 11 2.544 -4.584 -1.367 1.00 0.00 N ATOM 130 CA LYS A 11 3.697 -4.583 -2.200 1.00 0.00 C ATOM 131 C LYS A 11 4.451 -3.287 -2.051 1.00 0.00 C ATOM 132 O LYS A 11 5.546 -3.137 -2.579 1.00 0.00 O ATOM 133 CB LYS A 11 3.281 -4.725 -3.647 1.00 0.00 C ATOM 134 CG LYS A 11 2.617 -6.044 -4.004 1.00 0.00 C ATOM 135 CD LYS A 11 2.431 -6.172 -5.510 1.00 0.00 C ATOM 136 CE LYS A 11 1.570 -5.055 -6.081 1.00 0.00 C ATOM 137 NZ LYS A 11 1.532 -5.092 -7.554 1.00 0.00 N ATOM 0 H LYS A 11 1.727 -4.138 -1.784 1.00 0.00 H new ATOM 0 HA LYS A 11 4.334 -5.416 -1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.596 -3.914 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.162 -4.599 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.224 -6.872 -3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.649 -6.114 -3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.406 -6.161 -5.997 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.972 -7.134 -5.737 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.557 -5.141 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.959 -4.092 -5.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.936 -4.316 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.496 -4.985 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.137 -6.001 -7.868 1.00 0.00 H new ATOM 151 N HIS A 12 3.882 -2.360 -1.318 1.00 0.00 N ATOM 152 CA HIS A 12 4.445 -1.032 -1.242 1.00 0.00 C ATOM 153 C HIS A 12 4.613 -0.558 0.195 1.00 0.00 C ATOM 154 O HIS A 12 3.796 0.212 0.708 1.00 0.00 O ATOM 155 CB HIS A 12 3.589 -0.032 -2.047 1.00 0.00 C ATOM 156 CG HIS A 12 3.485 -0.363 -3.506 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.531 -1.048 -4.169 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.434 -0.042 -4.439 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.881 -1.156 -5.507 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 4.039 -0.535 -5.615 1.00 0.00 N flip ATOM 0 H HIS A 12 3.034 -2.499 -0.768 1.00 0.00 H new ATOM 0 HA HIS A 12 5.441 -1.080 -1.683 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.587 0.001 -1.619 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.015 0.966 -1.940 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.682 -1.428 -3.751 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.342 0.513 -4.256 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.324 -1.645 -6.293 1.00 0.00 H new ATOM 168 N PRO A 13 5.640 -1.048 0.900 1.00 0.00 N ATOM 169 CA PRO A 13 5.913 -0.621 2.254 1.00 0.00 C ATOM 170 C PRO A 13 6.894 0.557 2.280 1.00 0.00 C ATOM 171 O PRO A 13 7.120 1.170 3.312 1.00 0.00 O ATOM 172 CB PRO A 13 6.532 -1.873 2.879 1.00 0.00 C ATOM 173 CG PRO A 13 7.250 -2.557 1.751 1.00 0.00 C ATOM 174 CD PRO A 13 6.596 -2.101 0.462 1.00 0.00 C ATOM 0 HA PRO A 13 5.029 -0.264 2.782 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.219 -1.613 3.684 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.767 -2.519 3.309 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.309 -2.300 1.757 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.184 -3.640 1.854 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.330 -1.707 -0.241 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.084 -2.923 -0.039 1.00 0.00 H new ATOM 182 N ASP A 14 7.436 0.887 1.119 1.00 0.00 N ATOM 183 CA ASP A 14 8.438 1.935 1.010 1.00 0.00 C ATOM 184 C ASP A 14 7.832 3.322 1.141 1.00 0.00 C ATOM 185 O ASP A 14 8.235 4.100 2.004 1.00 0.00 O ATOM 186 CB ASP A 14 9.224 1.807 -0.289 1.00 0.00 C ATOM 187 CG ASP A 14 10.197 2.938 -0.492 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.282 2.924 0.116 1.00 0.00 O ATOM 189 OD2 ASP A 14 9.898 3.857 -1.281 1.00 0.00 O ATOM 0 H ASP A 14 7.197 0.441 0.233 1.00 0.00 H new ATOM 0 HA ASP A 14 9.128 1.805 1.844 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.767 0.862 -0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.529 1.776 -1.128 1.00 0.00 H new ATOM 194 N LEU A 15 6.859 3.643 0.300 1.00 0.00 N ATOM 195 CA LEU A 15 6.233 4.946 0.386 1.00 0.00 C ATOM 196 C LEU A 15 5.046 4.905 1.342 1.00 0.00 C ATOM 197 O LEU A 15 4.548 5.941 1.788 1.00 0.00 O ATOM 198 CB LEU A 15 5.801 5.517 -0.994 1.00 0.00 C ATOM 199 CG LEU A 15 4.512 4.965 -1.658 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.215 5.740 -2.927 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.614 3.483 -1.979 1.00 0.00 C ATOM 0 H LEU A 15 6.495 3.033 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 15 6.991 5.626 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.680 6.595 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.625 5.359 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 15 3.700 5.090 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.309 5.348 -3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.073 6.793 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.050 5.637 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.686 3.146 -2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.444 3.316 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.785 2.923 -1.060 1.00 0.00 H new ATOM 213 N CYS A 16 4.613 3.716 1.669 1.00 0.00 N ATOM 214 CA CYS A 16 3.501 3.535 2.563 1.00 0.00 C ATOM 215 C CYS A 16 3.926 2.662 3.729 1.00 0.00 C ATOM 216 O CYS A 16 3.878 1.430 3.653 1.00 0.00 O ATOM 217 CB CYS A 16 2.295 2.926 1.826 1.00 0.00 C ATOM 218 SG CYS A 16 0.817 2.672 2.875 1.00 0.00 S ATOM 0 H CYS A 16 5.021 2.847 1.324 1.00 0.00 H new ATOM 0 HA CYS A 16 3.191 4.508 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.027 3.577 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.592 1.968 1.399 1.00 0.00 H new HETATM 223 N NH2 A 17 4.388 3.288 4.783 1.00 0.00 N TER 226 NH2 A 17