USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 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 H1 : A 1 GLY N : A 13 ASP C :(NH2R) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 150:sc= -1.01 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.960 1.331 0.508 1.00 42.22 N ATOM 2 CA GLY A 1 9.853 0.337 -0.057 1.00 44.22 C ATOM 3 C GLY A 1 9.107 -0.839 -0.659 1.00 32.42 C ATOM 4 O GLY A 1 9.085 -1.010 -1.877 1.00 53.03 O ATOM 0 H2 GLY A 1 9.518 2.113 0.906 1.00 42.22 H new ATOM 0 HA2 GLY A 1 10.471 0.803 -0.825 1.00 44.22 H new ATOM 0 HA3 GLY A 1 10.528 -0.024 0.719 1.00 44.22 H new ATOM 8 N ARG A 2 8.496 -1.649 0.199 1.00 51.34 N ATOM 9 CA ARG A 2 7.748 -2.816 -0.255 1.00 31.01 C ATOM 10 C ARG A 2 6.281 -2.464 -0.490 1.00 42.33 C ATOM 11 O ARG A 2 5.747 -1.513 0.081 1.00 61.41 O ATOM 12 CB ARG A 2 7.854 -3.947 0.770 1.00 21.43 C ATOM 13 CG ARG A 2 9.228 -4.595 0.821 1.00 32.52 C ATOM 14 CD ARG A 2 9.278 -5.712 1.853 1.00 4.24 C ATOM 15 NE ARG A 2 8.864 -5.253 3.176 1.00 31.00 N ATOM 16 CZ ARG A 2 9.592 -4.441 3.934 1.00 12.22 C ATOM 17 NH1 ARG A 2 10.764 -3.998 3.502 1.00 64.53 N ATOM 18 NH2 ARG A 2 9.146 -4.068 5.127 1.00 12.25 N ATOM 0 H ARG A 2 8.504 -1.519 1.211 1.00 51.34 H new ATOM 0 HA ARG A 2 8.180 -3.149 -1.199 1.00 31.01 H new ATOM 0 HB2 ARG A 2 7.609 -3.555 1.757 1.00 21.43 H new ATOM 0 HB3 ARG A 2 7.111 -4.709 0.536 1.00 21.43 H new ATOM 0 HG2 ARG A 2 9.480 -4.994 -0.161 1.00 32.52 H new ATOM 0 HG3 ARG A 2 9.978 -3.842 1.061 1.00 32.52 H new ATOM 0 HD2 ARG A 2 8.631 -6.529 1.534 1.00 4.24 H new ATOM 0 HD3 ARG A 2 10.291 -6.110 1.908 1.00 4.24 H new ATOM 0 HE ARG A 2 7.966 -5.574 3.538 1.00 31.00 H new ATOM 0 HH11 ARG A 2 11.109 -4.281 2.585 1.00 64.53 H new ATOM 0 HH12 ARG A 2 11.321 -3.374 4.087 1.00 64.53 H new ATOM 0 HH21 ARG A 2 8.244 -4.405 5.462 1.00 12.25 H new ATOM 0 HH22 ARG A 2 9.706 -3.444 5.709 1.00 12.25 H new ATOM 32 N PRO A 3 5.615 -3.247 -1.351 1.00 41.22 N ATOM 33 CA PRO A 3 4.202 -3.038 -1.681 1.00 63.23 C ATOM 34 C PRO A 3 3.279 -3.369 -0.513 1.00 44.40 C ATOM 35 O PRO A 3 3.528 -4.309 0.242 1.00 52.12 O ATOM 36 CB PRO A 3 3.963 -4.006 -2.843 1.00 34.34 C ATOM 37 CG PRO A 3 4.985 -5.074 -2.663 1.00 3.21 C ATOM 38 CD PRO A 3 6.190 -4.398 -2.068 1.00 52.12 C ATOM 0 HA PRO A 3 3.989 -1.997 -1.925 1.00 63.23 H new ATOM 0 HB2 PRO A 3 2.953 -4.416 -2.816 1.00 34.34 H new ATOM 0 HB3 PRO A 3 4.078 -3.506 -3.805 1.00 34.34 H new ATOM 0 HG2 PRO A 3 4.615 -5.861 -2.006 1.00 3.21 H new ATOM 0 HG3 PRO A 3 5.231 -5.543 -3.616 1.00 3.21 H new ATOM 0 HD2 PRO A 3 6.731 -5.062 -1.394 1.00 52.12 H new ATOM 0 HD3 PRO A 3 6.894 -4.081 -2.837 1.00 52.12 H new ATOM 46 N CYS A 4 2.212 -2.590 -0.370 1.00 52.54 N ATOM 47 CA CYS A 4 1.251 -2.800 0.705 1.00 33.41 C ATOM 48 C CYS A 4 -0.141 -3.076 0.145 1.00 53.33 C ATOM 49 O CYS A 4 -0.476 -2.642 -0.957 1.00 34.14 O ATOM 50 CB CYS A 4 1.207 -1.577 1.625 1.00 65.42 C ATOM 51 SG CYS A 4 0.725 -0.034 0.788 1.00 22.22 S ATOM 0 H CYS A 4 1.991 -1.807 -0.986 1.00 52.54 H new ATOM 0 HA CYS A 4 1.572 -3.669 1.280 1.00 33.41 H new ATOM 0 HB2 CYS A 4 0.506 -1.772 2.437 1.00 65.42 H new ATOM 0 HB3 CYS A 4 2.189 -1.441 2.078 1.00 65.42 H new ATOM 56 N TYR A 5 -0.948 -3.802 0.911 1.00 72.14 N ATOM 57 CA TYR A 5 -2.302 -4.140 0.491 1.00 14.42 C ATOM 58 C TYR A 5 -3.331 -3.595 1.477 1.00 33.43 C ATOM 59 O TYR A 5 -3.411 -4.044 2.621 1.00 31.12 O ATOM 60 CB TYR A 5 -2.457 -5.656 0.362 1.00 23.23 C ATOM 61 CG TYR A 5 -1.488 -6.282 -0.615 1.00 40.43 C ATOM 62 CD1 TYR A 5 -1.612 -6.067 -1.983 1.00 74.41 C ATOM 63 CD2 TYR A 5 -0.447 -7.088 -0.171 1.00 32.13 C ATOM 64 CE1 TYR A 5 -0.729 -6.638 -2.878 1.00 62.01 C ATOM 65 CE2 TYR A 5 0.442 -7.662 -1.059 1.00 41.33 C ATOM 66 CZ TYR A 5 0.296 -7.435 -2.412 1.00 23.23 C ATOM 67 OH TYR A 5 1.178 -8.004 -3.301 1.00 62.22 O ATOM 0 H TYR A 5 -0.687 -4.168 1.827 1.00 72.14 H new ATOM 0 HA TYR A 5 -2.477 -3.680 -0.481 1.00 14.42 H new ATOM 0 HB2 TYR A 5 -2.317 -6.112 1.342 1.00 23.23 H new ATOM 0 HB3 TYR A 5 -3.475 -5.883 0.047 1.00 23.23 H new ATOM 0 HD1 TYR A 5 -2.412 -5.443 -2.352 1.00 74.41 H new ATOM 0 HD2 TYR A 5 -0.331 -7.269 0.887 1.00 32.13 H new ATOM 0 HE1 TYR A 5 -0.840 -6.461 -3.938 1.00 62.01 H new ATOM 0 HE2 TYR A 5 1.246 -8.285 -0.696 1.00 41.33 H new ATOM 0 HH TYR A 5 1.840 -8.535 -2.811 1.00 62.22 H new ATOM 77 N THR A 6 -4.117 -2.622 1.026 1.00 52.13 N ATOM 78 CA THR A 6 -5.140 -2.015 1.868 1.00 13.21 C ATOM 79 C THR A 6 -6.360 -1.612 1.047 1.00 12.24 C ATOM 80 O THR A 6 -6.261 -1.386 -0.160 1.00 41.52 O ATOM 81 CB THR A 6 -4.599 -0.774 2.604 1.00 43.30 C ATOM 82 OG1 THR A 6 -4.431 0.308 1.681 1.00 50.02 O ATOM 83 CG2 THR A 6 -3.271 -1.083 3.279 1.00 11.42 C ATOM 0 H THR A 6 -4.064 -2.238 0.083 1.00 52.13 H new ATOM 0 HA THR A 6 -5.431 -2.766 2.602 1.00 13.21 H new ATOM 0 HB THR A 6 -5.320 -0.489 3.370 1.00 43.30 H new ATOM 0 HG1 THR A 6 -4.562 1.160 2.148 1.00 50.02 H new ATOM 0 HG21 THR A 6 -2.908 -0.193 3.792 1.00 11.42 H new ATOM 0 HG22 THR A 6 -3.409 -1.888 4.001 1.00 11.42 H new ATOM 0 HG23 THR A 6 -2.544 -1.390 2.528 1.00 11.42 H new ATOM 91 N LEU A 7 -7.509 -1.523 1.707 1.00 22.03 N ATOM 92 CA LEU A 7 -8.749 -1.145 1.037 1.00 63.45 C ATOM 93 C LEU A 7 -8.887 0.372 0.961 1.00 41.33 C ATOM 94 O LEU A 7 -9.567 0.899 0.081 1.00 31.42 O ATOM 95 CB LEU A 7 -9.951 -1.742 1.772 1.00 25.11 C ATOM 96 CG LEU A 7 -11.291 -1.662 1.042 1.00 34.43 C ATOM 97 CD1 LEU A 7 -11.263 -2.506 -0.222 1.00 74.10 C ATOM 98 CD2 LEU A 7 -12.424 -2.105 1.957 1.00 73.13 C ATOM 0 H LEU A 7 -7.608 -1.707 2.705 1.00 22.03 H new ATOM 0 HA LEU A 7 -8.719 -1.539 0.021 1.00 63.45 H new ATOM 0 HB2 LEU A 7 -9.738 -2.790 1.985 1.00 25.11 H new ATOM 0 HB3 LEU A 7 -10.052 -1.236 2.732 1.00 25.11 H new ATOM 0 HG LEU A 7 -11.465 -0.625 0.756 1.00 34.43 H new ATOM 0 HD11 LEU A 7 -12.226 -2.436 -0.728 1.00 74.10 H new ATOM 0 HD12 LEU A 7 -10.478 -2.142 -0.885 1.00 74.10 H new ATOM 0 HD13 LEU A 7 -11.065 -3.546 0.039 1.00 74.10 H new ATOM 0 HD21 LEU A 7 -13.371 -2.042 1.421 1.00 73.13 H new ATOM 0 HD22 LEU A 7 -12.255 -3.134 2.274 1.00 73.13 H new ATOM 0 HD23 LEU A 7 -12.459 -1.457 2.833 1.00 73.13 H new ATOM 110 N GLN A 8 -8.237 1.067 1.889 1.00 2.34 N ATOM 111 CA GLN A 8 -8.286 2.524 1.924 1.00 35.05 C ATOM 112 C GLN A 8 -7.155 3.129 1.099 1.00 43.35 C ATOM 113 O GLN A 8 -6.817 4.302 1.256 1.00 72.43 O ATOM 114 CB GLN A 8 -8.202 3.023 3.368 1.00 63.02 C ATOM 115 CG GLN A 8 -9.504 2.877 4.139 1.00 10.21 C ATOM 116 CD GLN A 8 -9.313 3.007 5.638 1.00 2.31 C ATOM 117 OE1 GLN A 8 -8.731 2.131 6.279 1.00 31.14 O ATOM 118 NE2 GLN A 8 -9.803 4.103 6.203 1.00 33.44 N ATOM 0 H GLN A 8 -7.671 0.645 2.626 1.00 2.34 H new ATOM 0 HA GLN A 8 -9.235 2.840 1.491 1.00 35.05 H new ATOM 0 HB2 GLN A 8 -7.418 2.473 3.888 1.00 63.02 H new ATOM 0 HB3 GLN A 8 -7.907 4.072 3.364 1.00 63.02 H new ATOM 0 HG2 GLN A 8 -10.210 3.635 3.799 1.00 10.21 H new ATOM 0 HG3 GLN A 8 -9.947 1.906 3.916 1.00 10.21 H new ATOM 0 HE21 GLN A 8 -10.278 4.802 5.632 1.00 33.44 H new ATOM 0 HE22 GLN A 8 -9.705 4.246 7.208 1.00 33.44 H new ATOM 127 N SER A 9 -6.574 2.319 0.220 1.00 1.41 N ATOM 128 CA SER A 9 -5.477 2.772 -0.628 1.00 11.15 C ATOM 129 C SER A 9 -4.260 3.147 0.212 1.00 43.10 C ATOM 130 O SER A 9 -4.237 4.193 0.859 1.00 31.54 O ATOM 131 CB SER A 9 -5.919 3.971 -1.471 1.00 64.50 C ATOM 132 OG SER A 9 -5.116 4.101 -2.632 1.00 12.32 O ATOM 0 H SER A 9 -6.844 1.346 0.076 1.00 1.41 H new ATOM 0 HA SER A 9 -5.200 1.952 -1.291 1.00 11.15 H new ATOM 0 HB2 SER A 9 -6.964 3.852 -1.759 1.00 64.50 H new ATOM 0 HB3 SER A 9 -5.854 4.882 -0.876 1.00 64.50 H new ATOM 0 HG SER A 9 -5.419 4.873 -3.155 1.00 12.32 H new ATOM 138 N CYS A 10 -3.249 2.284 0.196 1.00 13.44 N ATOM 139 CA CYS A 10 -2.029 2.522 0.955 1.00 63.25 C ATOM 140 C CYS A 10 -0.848 2.772 0.021 1.00 25.53 C ATOM 141 O CYS A 10 -0.714 2.125 -1.017 1.00 51.31 O ATOM 142 CB CYS A 10 -1.729 1.329 1.866 1.00 41.32 C ATOM 143 SG CYS A 10 0.012 1.212 2.388 1.00 43.34 S ATOM 0 H CYS A 10 -3.252 1.413 -0.335 1.00 13.44 H new ATOM 0 HA CYS A 10 -2.180 3.410 1.568 1.00 63.25 H new ATOM 0 HB2 CYS A 10 -2.359 1.395 2.753 1.00 41.32 H new ATOM 0 HB3 CYS A 10 -2.004 0.411 1.347 1.00 41.32 H new ATOM 148 N PHE A 11 0.008 3.717 0.399 1.00 70.04 N ATOM 149 CA PHE A 11 1.178 4.054 -0.403 1.00 2.32 C ATOM 150 C PHE A 11 2.332 3.101 -0.110 1.00 62.11 C ATOM 151 O PHE A 11 2.421 2.504 0.964 1.00 4.05 O ATOM 152 CB PHE A 11 1.611 5.497 -0.132 1.00 52.03 C ATOM 153 CG PHE A 11 0.800 6.516 -0.878 1.00 31.53 C ATOM 154 CD1 PHE A 11 -0.493 6.818 -0.481 1.00 30.31 C ATOM 155 CD2 PHE A 11 1.330 7.174 -1.976 1.00 14.22 C ATOM 156 CE1 PHE A 11 -1.243 7.756 -1.167 1.00 65.43 C ATOM 157 CE2 PHE A 11 0.586 8.113 -2.665 1.00 30.32 C ATOM 158 CZ PHE A 11 -0.701 8.405 -2.259 1.00 13.44 C ATOM 0 H PHE A 11 -0.087 4.262 1.256 1.00 70.04 H new ATOM 0 HA PHE A 11 0.907 3.955 -1.454 1.00 2.32 H new ATOM 0 HB2 PHE A 11 1.535 5.696 0.937 1.00 52.03 H new ATOM 0 HB3 PHE A 11 2.661 5.610 -0.404 1.00 52.03 H new ATOM 0 HD1 PHE A 11 -0.920 6.315 0.374 1.00 30.31 H new ATOM 0 HD2 PHE A 11 2.337 6.950 -2.297 1.00 14.22 H new ATOM 0 HE1 PHE A 11 -2.251 7.981 -0.849 1.00 65.43 H new ATOM 0 HE2 PHE A 11 1.011 8.618 -3.520 1.00 30.32 H new ATOM 0 HZ PHE A 11 -1.283 9.140 -2.795 1.00 13.44 H new ATOM 168 N PRO A 12 3.238 2.951 -1.087 1.00 24.24 N ATOM 169 CA PRO A 12 4.405 2.071 -0.958 1.00 32.05 C ATOM 170 C PRO A 12 5.425 2.605 0.041 1.00 52.02 C ATOM 171 O PRO A 12 5.658 3.811 0.121 1.00 42.23 O ATOM 172 CB PRO A 12 4.996 2.057 -2.370 1.00 12.01 C ATOM 173 CG PRO A 12 4.550 3.341 -2.981 1.00 72.01 C ATOM 174 CD PRO A 12 3.196 3.630 -2.393 1.00 32.03 C ATOM 0 HA PRO A 12 4.132 1.084 -0.586 1.00 32.05 H new ATOM 0 HB2 PRO A 12 6.083 1.988 -2.343 1.00 12.01 H new ATOM 0 HB3 PRO A 12 4.636 1.201 -2.941 1.00 12.01 H new ATOM 0 HG2 PRO A 12 5.252 4.144 -2.758 1.00 72.01 H new ATOM 0 HG3 PRO A 12 4.495 3.258 -4.066 1.00 72.01 H new ATOM 0 HD2 PRO A 12 3.026 4.701 -2.284 1.00 32.03 H new ATOM 0 HD3 PRO A 12 2.394 3.243 -3.022 1.00 32.03 H new ATOM 182 N ASP A 13 6.031 1.699 0.801 1.00 60.21 N ATOM 183 CA ASP A 13 7.028 2.079 1.795 1.00 62.23 C ATOM 184 C ASP A 13 8.288 1.231 1.652 1.00 53.15 C ATOM 185 O ASP A 13 8.593 0.405 2.514 1.00 42.13 O ATOM 186 CB ASP A 13 6.456 1.930 3.205 1.00 23.50 C ATOM 187 CG ASP A 13 5.588 3.107 3.605 1.00 55.43 C ATOM 188 OD1 ASP A 13 6.037 4.260 3.439 1.00 63.10 O ATOM 189 OD2 ASP A 13 4.457 2.874 4.082 1.00 24.54 O ATOM 0 H ASP A 13 5.849 0.697 0.748 1.00 60.21 H new ATOM 0 HA ASP A 13 7.293 3.123 1.627 1.00 62.23 H new ATOM 0 HB2 ASP A 13 5.869 1.014 3.261 1.00 23.50 H new ATOM 0 HB3 ASP A 13 7.275 1.827 3.917 1.00 23.50 H new