USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 172:sc= 0 (180deg=-0.0547) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -91:sc= 1.12 USER MOD Single : A 8 GLN : amide:sc= -0.0498 X(o=-0.05,f=-0.05) USER MOD Single : A 9 SER OG : rot 4:sc= 0.679 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.905 1.159 0.158 1.00 33.40 N ATOM 2 CA GLY A 1 9.680 0.065 -0.398 1.00 70.14 C ATOM 3 C GLY A 1 8.848 -1.184 -0.611 1.00 51.14 C ATOM 4 O GLY A 1 8.700 -1.654 -1.739 1.00 74.41 O ATOM 0 H1 GLY A 1 9.541 1.942 0.411 1.00 33.40 H new ATOM 0 H2 GLY A 1 8.214 1.488 -0.546 1.00 33.40 H new ATOM 0 HA2 GLY A 1 10.113 0.376 -1.349 1.00 70.14 H new ATOM 0 HA3 GLY A 1 10.510 -0.165 0.270 1.00 70.14 H new ATOM 8 N ARG A 2 8.306 -1.725 0.475 1.00 24.42 N ATOM 9 CA ARG A 2 7.487 -2.929 0.402 1.00 64.42 C ATOM 10 C ARG A 2 6.109 -2.616 -0.172 1.00 32.50 C ATOM 11 O ARG A 2 5.653 -1.473 -0.167 1.00 12.05 O ATOM 12 CB ARG A 2 7.343 -3.558 1.789 1.00 74.52 C ATOM 13 CG ARG A 2 8.485 -4.493 2.157 1.00 14.31 C ATOM 14 CD ARG A 2 8.152 -5.322 3.387 1.00 21.02 C ATOM 15 NE ARG A 2 8.415 -4.593 4.625 1.00 50.22 N ATOM 16 CZ ARG A 2 8.587 -5.183 5.803 1.00 13.11 C ATOM 17 NH1 ARG A 2 8.523 -6.504 5.902 1.00 4.04 N ATOM 18 NH2 ARG A 2 8.823 -4.451 6.884 1.00 32.20 N ATOM 0 H ARG A 2 8.419 -1.349 1.416 1.00 24.42 H new ATOM 0 HA ARG A 2 7.985 -3.637 -0.261 1.00 64.42 H new ATOM 0 HB2 ARG A 2 7.280 -2.764 2.534 1.00 74.52 H new ATOM 0 HB3 ARG A 2 6.404 -4.110 1.832 1.00 74.52 H new ATOM 0 HG2 ARG A 2 8.699 -5.155 1.318 1.00 14.31 H new ATOM 0 HG3 ARG A 2 9.388 -3.911 2.343 1.00 14.31 H new ATOM 0 HD2 ARG A 2 7.102 -5.614 3.354 1.00 21.02 H new ATOM 0 HD3 ARG A 2 8.739 -6.240 3.375 1.00 21.02 H new ATOM 0 HE ARG A 2 8.470 -3.575 4.583 1.00 50.22 H new ATOM 0 HH11 ARG A 2 8.341 -7.069 5.073 1.00 4.04 H new ATOM 0 HH12 ARG A 2 8.655 -6.955 6.807 1.00 4.04 H new ATOM 0 HH21 ARG A 2 8.872 -3.435 6.811 1.00 32.20 H new ATOM 0 HH22 ARG A 2 8.955 -4.904 7.788 1.00 32.20 H new ATOM 32 N PRO A 3 5.429 -3.654 -0.679 1.00 42.40 N ATOM 33 CA PRO A 3 4.093 -3.515 -1.267 1.00 45.13 C ATOM 34 C PRO A 3 3.030 -3.204 -0.220 1.00 11.42 C ATOM 35 O PRO A 3 2.852 -3.954 0.741 1.00 23.44 O ATOM 36 CB PRO A 3 3.839 -4.886 -1.898 1.00 55.11 C ATOM 37 CG PRO A 3 4.690 -5.827 -1.118 1.00 24.23 C ATOM 38 CD PRO A 3 5.912 -5.045 -0.719 1.00 13.03 C ATOM 0 HA PRO A 3 4.043 -2.689 -1.977 1.00 45.13 H new ATOM 0 HB2 PRO A 3 2.786 -5.161 -1.836 1.00 55.11 H new ATOM 0 HB3 PRO A 3 4.109 -4.892 -2.954 1.00 55.11 H new ATOM 0 HG2 PRO A 3 4.160 -6.197 -0.241 1.00 24.23 H new ATOM 0 HG3 PRO A 3 4.961 -6.696 -1.717 1.00 24.23 H new ATOM 0 HD2 PRO A 3 6.295 -5.365 0.250 1.00 13.03 H new ATOM 0 HD3 PRO A 3 6.721 -5.169 -1.439 1.00 13.03 H new ATOM 46 N CYS A 4 2.322 -2.095 -0.412 1.00 45.31 N ATOM 47 CA CYS A 4 1.275 -1.685 0.515 1.00 2.42 C ATOM 48 C CYS A 4 -0.098 -1.772 -0.143 1.00 32.12 C ATOM 49 O CYS A 4 -0.513 -0.862 -0.863 1.00 72.22 O ATOM 50 CB CYS A 4 1.530 -0.258 1.005 1.00 14.30 C ATOM 51 SG CYS A 4 0.815 0.105 2.641 1.00 44.31 S ATOM 0 H CYS A 4 2.455 -1.464 -1.202 1.00 45.31 H new ATOM 0 HA CYS A 4 1.292 -2.363 1.368 1.00 2.42 H new ATOM 0 HB2 CYS A 4 2.606 -0.085 1.044 1.00 14.30 H new ATOM 0 HB3 CYS A 4 1.121 0.443 0.278 1.00 14.30 H new ATOM 56 N TYR A 5 -0.800 -2.872 0.109 1.00 11.34 N ATOM 57 CA TYR A 5 -2.126 -3.079 -0.461 1.00 13.31 C ATOM 58 C TYR A 5 -3.173 -3.234 0.638 1.00 51.34 C ATOM 59 O TYR A 5 -3.225 -4.255 1.324 1.00 61.33 O ATOM 60 CB TYR A 5 -2.130 -4.314 -1.363 1.00 61.14 C ATOM 61 CG TYR A 5 -1.208 -4.197 -2.554 1.00 51.52 C ATOM 62 CD1 TYR A 5 -1.585 -3.477 -3.681 1.00 1.25 C ATOM 63 CD2 TYR A 5 0.041 -4.805 -2.554 1.00 50.25 C ATOM 64 CE1 TYR A 5 -0.745 -3.368 -4.773 1.00 11.21 C ATOM 65 CE2 TYR A 5 0.888 -4.700 -3.640 1.00 52.14 C ATOM 66 CZ TYR A 5 0.490 -3.981 -4.748 1.00 74.21 C ATOM 67 OH TYR A 5 1.329 -3.873 -5.833 1.00 63.23 O ATOM 0 H TYR A 5 -0.473 -3.633 0.704 1.00 11.34 H new ATOM 0 HA TYR A 5 -2.378 -2.202 -1.057 1.00 13.31 H new ATOM 0 HB2 TYR A 5 -1.840 -5.184 -0.774 1.00 61.14 H new ATOM 0 HB3 TYR A 5 -3.146 -4.492 -1.717 1.00 61.14 H new ATOM 0 HD1 TYR A 5 -2.551 -2.994 -3.704 1.00 1.25 H new ATOM 0 HD2 TYR A 5 0.356 -5.370 -1.689 1.00 50.25 H new ATOM 0 HE1 TYR A 5 -1.054 -2.806 -5.642 1.00 11.21 H new ATOM 0 HE2 TYR A 5 1.856 -5.178 -3.622 1.00 52.14 H new ATOM 0 HH TYR A 5 2.160 -4.361 -5.654 1.00 63.23 H new ATOM 77 N THR A 6 -4.009 -2.213 0.800 1.00 25.43 N ATOM 78 CA THR A 6 -5.054 -2.233 1.816 1.00 1.35 C ATOM 79 C THR A 6 -6.378 -1.734 1.250 1.00 30.45 C ATOM 80 O THR A 6 -6.481 -1.419 0.064 1.00 64.25 O ATOM 81 CB THR A 6 -4.671 -1.373 3.034 1.00 32.04 C ATOM 82 OG1 THR A 6 -4.335 -0.046 2.611 1.00 45.14 O ATOM 83 CG2 THR A 6 -3.496 -1.985 3.781 1.00 34.23 C ATOM 0 H THR A 6 -3.982 -1.361 0.240 1.00 25.43 H new ATOM 0 HA THR A 6 -5.166 -3.269 2.135 1.00 1.35 H new ATOM 0 HB THR A 6 -5.528 -1.334 3.707 1.00 32.04 H new ATOM 0 HG1 THR A 6 -3.373 0.007 2.433 1.00 45.14 H new ATOM 0 HG21 THR A 6 -3.244 -1.360 4.637 1.00 34.23 H new ATOM 0 HG22 THR A 6 -3.765 -2.983 4.127 1.00 34.23 H new ATOM 0 HG23 THR A 6 -2.636 -2.052 3.115 1.00 34.23 H new ATOM 91 N LEU A 7 -7.391 -1.661 2.107 1.00 15.54 N ATOM 92 CA LEU A 7 -8.711 -1.198 1.693 1.00 32.30 C ATOM 93 C LEU A 7 -8.670 0.272 1.287 1.00 72.13 C ATOM 94 O LEU A 7 -9.372 0.691 0.367 1.00 60.34 O ATOM 95 CB LEU A 7 -9.722 -1.398 2.824 1.00 63.24 C ATOM 96 CG LEU A 7 -10.482 -2.725 2.816 1.00 74.33 C ATOM 97 CD1 LEU A 7 -9.637 -3.829 3.433 1.00 23.40 C ATOM 98 CD2 LEU A 7 -11.804 -2.586 3.558 1.00 1.23 C ATOM 0 H LEU A 7 -7.323 -1.916 3.092 1.00 15.54 H new ATOM 0 HA LEU A 7 -9.020 -1.786 0.829 1.00 32.30 H new ATOM 0 HB2 LEU A 7 -9.196 -1.309 3.775 1.00 63.24 H new ATOM 0 HB3 LEU A 7 -10.448 -0.586 2.784 1.00 63.24 H new ATOM 0 HG LEU A 7 -10.694 -2.994 1.781 1.00 74.33 H new ATOM 0 HD11 LEU A 7 -10.195 -4.765 3.418 1.00 23.40 H new ATOM 0 HD12 LEU A 7 -8.717 -3.946 2.861 1.00 23.40 H new ATOM 0 HD13 LEU A 7 -9.393 -3.568 4.463 1.00 23.40 H new ATOM 0 HD21 LEU A 7 -12.332 -3.540 3.543 1.00 1.23 H new ATOM 0 HD22 LEU A 7 -11.613 -2.294 4.591 1.00 1.23 H new ATOM 0 HD23 LEU A 7 -12.415 -1.825 3.073 1.00 1.23 H new ATOM 110 N GLN A 8 -7.842 1.049 1.979 1.00 14.21 N ATOM 111 CA GLN A 8 -7.709 2.472 1.690 1.00 51.24 C ATOM 112 C GLN A 8 -6.563 2.724 0.717 1.00 44.24 C ATOM 113 O GLN A 8 -6.078 3.849 0.591 1.00 71.21 O ATOM 114 CB GLN A 8 -7.481 3.258 2.982 1.00 52.11 C ATOM 115 CG GLN A 8 -8.762 3.574 3.737 1.00 11.55 C ATOM 116 CD GLN A 8 -9.580 4.660 3.067 1.00 1.31 C ATOM 117 OE1 GLN A 8 -10.626 4.391 2.476 1.00 15.22 O ATOM 118 NE2 GLN A 8 -9.107 5.898 3.155 1.00 22.40 N ATOM 0 H GLN A 8 -7.254 0.717 2.743 1.00 14.21 H new ATOM 0 HA GLN A 8 -8.636 2.811 1.227 1.00 51.24 H new ATOM 0 HB2 GLN A 8 -6.818 2.688 3.632 1.00 52.11 H new ATOM 0 HB3 GLN A 8 -6.970 4.191 2.744 1.00 52.11 H new ATOM 0 HG2 GLN A 8 -9.364 2.669 3.819 1.00 11.55 H new ATOM 0 HG3 GLN A 8 -8.514 3.885 4.752 1.00 11.55 H new ATOM 0 HE21 GLN A 8 -8.236 6.077 3.655 1.00 22.40 H new ATOM 0 HE22 GLN A 8 -9.615 6.670 2.723 1.00 22.40 H new ATOM 127 N SER A 9 -6.131 1.670 0.031 1.00 31.11 N ATOM 128 CA SER A 9 -5.038 1.776 -0.927 1.00 3.32 C ATOM 129 C SER A 9 -3.859 2.536 -0.325 1.00 15.13 C ATOM 130 O SER A 9 -3.469 3.594 -0.820 1.00 11.31 O ATOM 131 CB SER A 9 -5.514 2.477 -2.200 1.00 12.51 C ATOM 132 OG SER A 9 -5.775 3.850 -1.961 1.00 71.24 O ATOM 0 H SER A 9 -6.522 0.732 0.122 1.00 31.11 H new ATOM 0 HA SER A 9 -4.708 0.768 -1.177 1.00 3.32 H new ATOM 0 HB2 SER A 9 -4.757 2.378 -2.978 1.00 12.51 H new ATOM 0 HB3 SER A 9 -6.417 1.991 -2.570 1.00 12.51 H new ATOM 0 HG SER A 9 -5.540 4.071 -1.036 1.00 71.24 H new ATOM 138 N CYS A 10 -3.297 1.990 0.748 1.00 51.02 N ATOM 139 CA CYS A 10 -2.164 2.614 1.420 1.00 31.44 C ATOM 140 C CYS A 10 -0.968 2.726 0.479 1.00 22.33 C ATOM 141 O CYS A 10 -0.668 1.800 -0.273 1.00 2.40 O ATOM 142 CB CYS A 10 -1.776 1.812 2.664 1.00 4.44 C ATOM 143 SG CYS A 10 -1.254 0.103 2.312 1.00 51.22 S ATOM 0 H CYS A 10 -3.608 1.116 1.171 1.00 51.02 H new ATOM 0 HA CYS A 10 -2.461 3.618 1.722 1.00 31.44 H new ATOM 0 HB2 CYS A 10 -0.967 2.329 3.179 1.00 4.44 H new ATOM 0 HB3 CYS A 10 -2.625 1.788 3.347 1.00 4.44 H new ATOM 148 N PHE A 11 -0.288 3.868 0.529 1.00 53.35 N ATOM 149 CA PHE A 11 0.875 4.101 -0.319 1.00 23.00 C ATOM 150 C PHE A 11 1.997 3.122 0.014 1.00 52.13 C ATOM 151 O PHE A 11 2.080 2.587 1.120 1.00 53.02 O ATOM 152 CB PHE A 11 1.372 5.539 -0.153 1.00 0.32 C ATOM 153 CG PHE A 11 0.735 6.507 -1.109 1.00 21.42 C ATOM 154 CD1 PHE A 11 -0.643 6.615 -1.191 1.00 10.21 C ATOM 155 CD2 PHE A 11 1.517 7.311 -1.924 1.00 55.30 C ATOM 156 CE1 PHE A 11 -1.232 7.504 -2.069 1.00 42.31 C ATOM 157 CE2 PHE A 11 0.934 8.203 -2.806 1.00 74.33 C ATOM 158 CZ PHE A 11 -0.442 8.300 -2.877 1.00 71.01 C ATOM 0 H PHE A 11 -0.522 4.645 1.147 1.00 53.35 H new ATOM 0 HA PHE A 11 0.576 3.943 -1.355 1.00 23.00 H new ATOM 0 HB2 PHE A 11 1.177 5.867 0.868 1.00 0.32 H new ATOM 0 HB3 PHE A 11 2.453 5.560 -0.293 1.00 0.32 H new ATOM 0 HD1 PHE A 11 -1.265 5.997 -0.561 1.00 10.21 H new ATOM 0 HD2 PHE A 11 2.593 7.240 -1.870 1.00 55.30 H new ATOM 0 HE1 PHE A 11 -2.308 7.577 -2.124 1.00 42.31 H new ATOM 0 HE2 PHE A 11 1.553 8.822 -3.438 1.00 74.33 H new ATOM 0 HZ PHE A 11 -0.900 8.997 -3.563 1.00 71.01 H new ATOM 168 N PRO A 12 2.881 2.880 -0.965 1.00 51.22 N ATOM 169 CA PRO A 12 4.014 1.964 -0.801 1.00 14.01 C ATOM 170 C PRO A 12 5.070 2.514 0.150 1.00 30.51 C ATOM 171 O PRO A 12 5.064 3.700 0.482 1.00 43.05 O ATOM 172 CB PRO A 12 4.580 1.844 -2.218 1.00 24.04 C ATOM 173 CG PRO A 12 4.174 3.106 -2.897 1.00 71.01 C ATOM 174 CD PRO A 12 2.843 3.483 -2.308 1.00 3.51 C ATOM 0 HA PRO A 12 3.710 1.012 -0.367 1.00 14.01 H new ATOM 0 HB2 PRO A 12 5.664 1.734 -2.203 1.00 24.04 H new ATOM 0 HB3 PRO A 12 4.178 0.971 -2.732 1.00 24.04 H new ATOM 0 HG2 PRO A 12 4.911 3.892 -2.732 1.00 71.01 H new ATOM 0 HG3 PRO A 12 4.097 2.962 -3.975 1.00 71.01 H new ATOM 0 HD2 PRO A 12 2.717 4.565 -2.259 1.00 3.51 H new ATOM 0 HD3 PRO A 12 2.016 3.092 -2.901 1.00 3.51 H new ATOM 182 N ASP A 13 5.976 1.646 0.586 1.00 21.32 N ATOM 183 CA ASP A 13 7.041 2.045 1.499 1.00 33.30 C ATOM 184 C ASP A 13 8.265 1.151 1.331 1.00 70.01 C ATOM 185 O ASP A 13 8.656 0.436 2.255 1.00 24.22 O ATOM 186 CB ASP A 13 6.549 1.990 2.946 1.00 73.53 C ATOM 187 CG ASP A 13 5.637 3.150 3.293 1.00 31.25 C ATOM 188 OD1 ASP A 13 6.142 4.285 3.422 1.00 61.05 O ATOM 189 OD2 ASP A 13 4.417 2.924 3.436 1.00 11.20 O ATOM 0 H ASP A 13 5.994 0.661 0.322 1.00 21.32 H new ATOM 0 HA ASP A 13 7.326 3.069 1.259 1.00 33.30 H new ATOM 0 HB2 ASP A 13 6.018 1.053 3.110 1.00 73.53 H new ATOM 0 HB3 ASP A 13 7.407 1.993 3.618 1.00 73.53 H new TER 194 ASP A 13