USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 110 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 17 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 17 ASP C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot -68:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.35 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.127 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.185 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.596 -1.989 -1.621 1.00 63.41 N ATOM 2 CA GLY A 1 -11.541 -2.776 -0.403 1.00 43.24 C ATOM 3 C GLY A 1 -10.409 -3.784 -0.415 1.00 24.21 C ATOM 4 O GLY A 1 -10.625 -4.974 -0.187 1.00 64.32 O ATOM 0 H2 GLY A 1 -12.386 -1.315 -1.564 1.00 63.41 H new ATOM 0 HA2 GLY A 1 -11.421 -2.110 0.451 1.00 43.24 H new ATOM 0 HA3 GLY A 1 -12.488 -3.299 -0.269 1.00 43.24 H new ATOM 8 N ASP A 2 -9.197 -3.307 -0.681 1.00 12.33 N ATOM 9 CA ASP A 2 -8.026 -4.175 -0.723 1.00 54.11 C ATOM 10 C ASP A 2 -6.744 -3.363 -0.570 1.00 22.21 C ATOM 11 O ASP A 2 -6.711 -2.170 -0.870 1.00 35.44 O ATOM 12 CB ASP A 2 -7.994 -4.962 -2.034 1.00 24.10 C ATOM 13 CG ASP A 2 -7.033 -6.133 -1.982 1.00 0.41 C ATOM 14 OD1 ASP A 2 -6.988 -6.818 -0.938 1.00 1.15 O ATOM 15 OD2 ASP A 2 -6.325 -6.365 -2.985 1.00 1.11 O ATOM 0 H ASP A 2 -9.000 -2.324 -0.871 1.00 12.33 H new ATOM 0 HA ASP A 2 -8.093 -4.876 0.109 1.00 54.11 H new ATOM 0 HB2 ASP A 2 -8.996 -5.327 -2.260 1.00 24.10 H new ATOM 0 HB3 ASP A 2 -7.707 -4.296 -2.848 1.00 24.10 H new ATOM 20 N CYS A 3 -5.688 -4.018 -0.100 1.00 4.23 N ATOM 21 CA CYS A 3 -4.401 -3.359 0.095 1.00 53.30 C ATOM 22 C CYS A 3 -3.282 -4.138 -0.589 1.00 1.13 C ATOM 23 O CYS A 3 -3.490 -5.251 -1.071 1.00 42.42 O ATOM 24 CB CYS A 3 -4.099 -3.215 1.588 1.00 42.22 C ATOM 25 SG CYS A 3 -5.492 -2.570 2.570 1.00 2.22 S ATOM 0 H CYS A 3 -5.698 -5.006 0.153 1.00 4.23 H new ATOM 0 HA CYS A 3 -4.457 -2.368 -0.355 1.00 53.30 H new ATOM 0 HB2 CYS A 3 -3.809 -4.188 1.984 1.00 42.22 H new ATOM 0 HB3 CYS A 3 -3.243 -2.552 1.712 1.00 42.22 H new ATOM 30 N TYR A 4 -2.095 -3.543 -0.629 1.00 4.25 N ATOM 31 CA TYR A 4 -0.942 -4.179 -1.256 1.00 0.22 C ATOM 32 C TYR A 4 0.352 -3.773 -0.556 1.00 50.33 C ATOM 33 O TYR A 4 0.431 -2.709 0.057 1.00 63.32 O ATOM 34 CB TYR A 4 -0.871 -3.808 -2.738 1.00 51.02 C ATOM 35 CG TYR A 4 -1.021 -2.326 -2.998 1.00 32.24 C ATOM 36 CD1 TYR A 4 -2.277 -1.738 -3.074 1.00 31.25 C ATOM 37 CD2 TYR A 4 0.094 -1.514 -3.170 1.00 43.34 C ATOM 38 CE1 TYR A 4 -2.419 -0.384 -3.313 1.00 1.05 C ATOM 39 CE2 TYR A 4 -0.038 -0.160 -3.407 1.00 12.00 C ATOM 40 CZ TYR A 4 -1.297 0.401 -3.478 1.00 5.12 C ATOM 41 OH TYR A 4 -1.432 1.749 -3.716 1.00 42.13 O ATOM 0 H TYR A 4 -1.906 -2.621 -0.235 1.00 4.25 H new ATOM 0 HA TYR A 4 -1.061 -5.259 -1.164 1.00 0.22 H new ATOM 0 HB2 TYR A 4 0.083 -4.145 -3.143 1.00 51.02 H new ATOM 0 HB3 TYR A 4 -1.653 -4.344 -3.276 1.00 51.02 H new ATOM 0 HD1 TYR A 4 -3.158 -2.349 -2.944 1.00 31.25 H new ATOM 0 HD2 TYR A 4 1.081 -1.950 -3.117 1.00 43.34 H new ATOM 0 HE1 TYR A 4 -3.403 0.057 -3.370 1.00 1.05 H new ATOM 0 HE2 TYR A 4 0.839 0.457 -3.536 1.00 12.00 H new ATOM 0 HH TYR A 4 -0.545 2.156 -3.807 1.00 42.13 H new ATOM 51 N TRP A 5 1.363 -4.629 -0.654 1.00 51.03 N ATOM 52 CA TRP A 5 2.654 -4.361 -0.031 1.00 32.31 C ATOM 53 C TRP A 5 3.552 -3.556 -0.965 1.00 42.42 C ATOM 54 O TRP A 5 3.516 -3.734 -2.183 1.00 20.13 O ATOM 55 CB TRP A 5 3.340 -5.672 0.353 1.00 25.43 C ATOM 56 CG TRP A 5 4.814 -5.526 0.582 1.00 62.40 C ATOM 57 CD1 TRP A 5 5.819 -6.029 -0.195 1.00 61.03 C ATOM 58 CD2 TRP A 5 5.449 -4.832 1.662 1.00 25.14 C ATOM 59 NE1 TRP A 5 7.040 -5.690 0.336 1.00 54.24 N ATOM 60 CE2 TRP A 5 6.840 -4.955 1.475 1.00 23.22 C ATOM 61 CE3 TRP A 5 4.979 -4.116 2.766 1.00 43.21 C ATOM 62 CZ2 TRP A 5 7.761 -4.389 2.353 1.00 4.14 C ATOM 63 CZ3 TRP A 5 5.894 -3.556 3.636 1.00 43.34 C ATOM 64 CH2 TRP A 5 7.273 -3.695 3.425 1.00 61.35 C ATOM 0 H TRP A 5 1.314 -5.514 -1.159 1.00 51.03 H new ATOM 0 HA TRP A 5 2.480 -3.774 0.871 1.00 32.31 H new ATOM 0 HB2 TRP A 5 2.876 -6.065 1.258 1.00 25.43 H new ATOM 0 HB3 TRP A 5 3.173 -6.406 -0.436 1.00 25.43 H new ATOM 0 HD1 TRP A 5 5.675 -6.608 -1.095 1.00 61.03 H new ATOM 0 HE1 TRP A 5 7.948 -5.944 -0.054 1.00 54.24 H new ATOM 0 HE3 TRP A 5 3.919 -4.002 2.936 1.00 43.21 H new ATOM 0 HZ2 TRP A 5 8.824 -4.495 2.193 1.00 4.14 H new ATOM 0 HZ3 TRP A 5 5.541 -3.002 4.493 1.00 43.34 H new ATOM 0 HH2 TRP A 5 7.963 -3.245 4.123 1.00 61.35 H new ATOM 75 N THR A 6 4.358 -2.672 -0.387 1.00 30.53 N ATOM 76 CA THR A 6 5.265 -1.840 -1.168 1.00 70.21 C ATOM 77 C THR A 6 6.574 -1.603 -0.422 1.00 13.31 C ATOM 78 O THR A 6 6.615 -1.646 0.807 1.00 73.05 O ATOM 79 CB THR A 6 4.627 -0.480 -1.508 1.00 24.42 C ATOM 80 OG1 THR A 6 4.299 0.222 -0.304 1.00 65.35 O ATOM 81 CG2 THR A 6 3.374 -0.664 -2.351 1.00 1.20 C ATOM 0 H THR A 6 4.401 -2.513 0.620 1.00 30.53 H new ATOM 0 HA THR A 6 5.470 -2.378 -2.093 1.00 70.21 H new ATOM 0 HB THR A 6 5.349 0.101 -2.082 1.00 24.42 H new ATOM 0 HG1 THR A 6 4.562 1.162 -0.391 1.00 65.35 H new ATOM 0 HG21 THR A 6 2.942 0.311 -2.578 1.00 1.20 H new ATOM 0 HG22 THR A 6 3.632 -1.172 -3.280 1.00 1.20 H new ATOM 0 HG23 THR A 6 2.649 -1.263 -1.800 1.00 1.20 H new ATOM 89 N SER A 7 7.640 -1.352 -1.174 1.00 2.02 N ATOM 90 CA SER A 7 8.952 -1.111 -0.584 1.00 0.34 C ATOM 91 C SER A 7 9.037 0.299 -0.007 1.00 21.20 C ATOM 92 O SER A 7 9.212 0.480 1.199 1.00 42.05 O ATOM 93 CB SER A 7 10.050 -1.312 -1.630 1.00 51.40 C ATOM 94 OG SER A 7 11.336 -1.184 -1.050 1.00 62.03 O ATOM 0 H SER A 7 7.622 -1.310 -2.193 1.00 2.02 H new ATOM 0 HA SER A 7 9.096 -1.826 0.226 1.00 0.34 H new ATOM 0 HB2 SER A 7 9.949 -2.298 -2.083 1.00 51.40 H new ATOM 0 HB3 SER A 7 9.934 -0.580 -2.429 1.00 51.40 H new ATOM 0 HG SER A 7 12.020 -1.318 -1.739 1.00 62.03 H new ATOM 100 N THR A 8 8.912 1.296 -0.877 1.00 75.05 N ATOM 101 CA THR A 8 8.975 2.690 -0.455 1.00 34.31 C ATOM 102 C THR A 8 7.763 3.065 0.391 1.00 2.32 C ATOM 103 O THR A 8 6.685 2.482 0.267 1.00 31.42 O ATOM 104 CB THR A 8 9.056 3.640 -1.665 1.00 63.40 C ATOM 105 OG1 THR A 8 7.904 3.472 -2.498 1.00 51.03 O ATOM 106 CG2 THR A 8 10.316 3.377 -2.476 1.00 61.52 C ATOM 0 H THR A 8 8.767 1.164 -1.878 1.00 75.05 H new ATOM 0 HA THR A 8 9.879 2.798 0.144 1.00 34.31 H new ATOM 0 HB THR A 8 9.089 4.664 -1.293 1.00 63.40 H new ATOM 0 HG1 THR A 8 7.963 4.081 -3.264 1.00 51.03 H new ATOM 0 HG21 THR A 8 10.351 4.060 -3.325 1.00 61.52 H new ATOM 0 HG22 THR A 8 11.193 3.534 -1.847 1.00 61.52 H new ATOM 0 HG23 THR A 8 10.308 2.349 -2.837 1.00 61.52 H new ATOM 114 N PRO A 9 7.939 4.062 1.270 1.00 44.51 N ATOM 115 CA PRO A 9 6.870 4.537 2.152 1.00 40.02 C ATOM 116 C PRO A 9 5.773 5.274 1.390 1.00 5.12 C ATOM 117 O PRO A 9 6.037 6.056 0.476 1.00 63.03 O ATOM 118 CB PRO A 9 7.594 5.493 3.105 1.00 11.43 C ATOM 119 CG PRO A 9 8.786 5.958 2.340 1.00 72.05 C ATOM 120 CD PRO A 9 9.197 4.801 1.471 1.00 52.14 C ATOM 0 HA PRO A 9 6.362 3.714 2.656 1.00 40.02 H new ATOM 0 HB2 PRO A 9 6.955 6.329 3.389 1.00 11.43 H new ATOM 0 HB3 PRO A 9 7.886 4.988 4.026 1.00 11.43 H new ATOM 0 HG2 PRO A 9 8.545 6.833 1.737 1.00 72.05 H new ATOM 0 HG3 PRO A 9 9.593 6.247 3.013 1.00 72.05 H new ATOM 0 HD2 PRO A 9 9.620 5.139 0.525 1.00 52.14 H new ATOM 0 HD3 PRO A 9 9.953 4.183 1.955 1.00 52.14 H new ATOM 128 N PRO A 10 4.514 5.020 1.773 1.00 14.42 N ATOM 129 CA PRO A 10 4.187 4.091 2.858 1.00 70.02 C ATOM 130 C PRO A 10 4.469 2.640 2.484 1.00 50.24 C ATOM 131 O PRO A 10 4.209 2.217 1.356 1.00 64.45 O ATOM 132 CB PRO A 10 2.686 4.307 3.071 1.00 3.42 C ATOM 133 CG PRO A 10 2.186 4.810 1.761 1.00 25.24 C ATOM 134 CD PRO A 10 3.309 5.620 1.173 1.00 70.51 C ATOM 0 HA PRO A 10 4.788 4.277 3.748 1.00 70.02 H new ATOM 0 HB2 PRO A 10 2.189 3.379 3.355 1.00 3.42 H new ATOM 0 HB3 PRO A 10 2.499 5.026 3.869 1.00 3.42 H new ATOM 0 HG2 PRO A 10 1.915 3.984 1.104 1.00 25.24 H new ATOM 0 HG3 PRO A 10 1.292 5.420 1.892 1.00 25.24 H new ATOM 0 HD2 PRO A 10 3.326 5.553 0.085 1.00 70.51 H new ATOM 0 HD3 PRO A 10 3.218 6.676 1.426 1.00 70.51 H new ATOM 142 N PHE A 11 5.002 1.881 3.436 1.00 3.53 N ATOM 143 CA PHE A 11 5.320 0.476 3.206 1.00 13.25 C ATOM 144 C PHE A 11 4.061 -0.318 2.870 1.00 13.31 C ATOM 145 O PHE A 11 4.125 -1.351 2.203 1.00 12.33 O ATOM 146 CB PHE A 11 6.000 -0.123 4.437 1.00 63.51 C ATOM 147 CG PHE A 11 7.096 0.740 4.997 1.00 0.12 C ATOM 148 CD1 PHE A 11 8.017 1.344 4.157 1.00 14.23 C ATOM 149 CD2 PHE A 11 7.204 0.947 6.362 1.00 63.24 C ATOM 150 CE1 PHE A 11 9.026 2.139 4.667 1.00 32.01 C ATOM 151 CE2 PHE A 11 8.210 1.741 6.879 1.00 22.42 C ATOM 152 CZ PHE A 11 9.123 2.337 6.031 1.00 31.44 C ATOM 0 H PHE A 11 5.223 2.215 4.374 1.00 3.53 H new ATOM 0 HA PHE A 11 6.003 0.418 2.358 1.00 13.25 H new ATOM 0 HB2 PHE A 11 5.250 -0.292 5.210 1.00 63.51 H new ATOM 0 HB3 PHE A 11 6.413 -1.097 4.176 1.00 63.51 H new ATOM 0 HD1 PHE A 11 7.946 1.192 3.090 1.00 14.23 H new ATOM 0 HD2 PHE A 11 6.494 0.483 7.030 1.00 63.24 H new ATOM 0 HE1 PHE A 11 9.737 2.605 4.001 1.00 32.01 H new ATOM 0 HE2 PHE A 11 8.282 1.895 7.945 1.00 22.42 H new ATOM 0 HZ PHE A 11 9.911 2.956 6.433 1.00 31.44 H new ATOM 162 N PHE A 12 2.917 0.171 3.337 1.00 23.44 N ATOM 163 CA PHE A 12 1.643 -0.492 3.088 1.00 45.42 C ATOM 164 C PHE A 12 0.586 0.510 2.634 1.00 63.45 C ATOM 165 O PHE A 12 0.362 1.531 3.286 1.00 42.10 O ATOM 166 CB PHE A 12 1.167 -1.218 4.349 1.00 11.55 C ATOM 167 CG PHE A 12 0.193 -2.327 4.071 1.00 2.43 C ATOM 168 CD1 PHE A 12 0.614 -3.501 3.466 1.00 32.30 C ATOM 169 CD2 PHE A 12 -1.143 -2.196 4.413 1.00 61.42 C ATOM 170 CE1 PHE A 12 -0.279 -4.523 3.209 1.00 11.30 C ATOM 171 CE2 PHE A 12 -2.041 -3.215 4.159 1.00 4.24 C ATOM 172 CZ PHE A 12 -1.609 -4.380 3.554 1.00 60.51 C ATOM 0 H PHE A 12 2.846 1.025 3.890 1.00 23.44 H new ATOM 0 HA PHE A 12 1.791 -1.221 2.291 1.00 45.42 H new ATOM 0 HB2 PHE A 12 2.032 -1.627 4.871 1.00 11.55 H new ATOM 0 HB3 PHE A 12 0.702 -0.496 5.020 1.00 11.55 H new ATOM 0 HD1 PHE A 12 1.652 -3.618 3.192 1.00 32.30 H new ATOM 0 HD2 PHE A 12 -1.487 -1.287 4.884 1.00 61.42 H new ATOM 0 HE1 PHE A 12 0.062 -5.433 2.739 1.00 11.30 H new ATOM 0 HE2 PHE A 12 -3.079 -3.101 4.433 1.00 4.24 H new ATOM 0 HZ PHE A 12 -2.309 -5.177 3.351 1.00 60.51 H new ATOM 182 N THR A 13 -0.060 0.212 1.511 1.00 74.23 N ATOM 183 CA THR A 13 -1.092 1.088 0.969 1.00 4.31 C ATOM 184 C THR A 13 -2.403 0.336 0.775 1.00 13.51 C ATOM 185 O THR A 13 -2.409 -0.844 0.423 1.00 45.13 O ATOM 186 CB THR A 13 -0.659 1.699 -0.377 1.00 71.22 C ATOM 187 OG1 THR A 13 0.530 2.478 -0.202 1.00 42.14 O ATOM 188 CG2 THR A 13 -1.763 2.571 -0.955 1.00 21.51 C ATOM 0 H THR A 13 0.113 -0.628 0.959 1.00 74.23 H new ATOM 0 HA THR A 13 -1.240 1.890 1.692 1.00 4.31 H new ATOM 0 HB THR A 13 -0.459 0.885 -1.073 1.00 71.22 H new ATOM 0 HG1 THR A 13 0.799 2.861 -1.063 1.00 42.14 H new ATOM 0 HG21 THR A 13 -1.434 2.992 -1.905 1.00 21.51 H new ATOM 0 HG22 THR A 13 -2.657 1.968 -1.115 1.00 21.51 H new ATOM 0 HG23 THR A 13 -1.990 3.379 -0.260 1.00 21.51 H new ATOM 196 N CYS A 14 -3.516 1.027 1.004 1.00 4.41 N ATOM 197 CA CYS A 14 -4.835 0.425 0.854 1.00 62.43 C ATOM 198 C CYS A 14 -5.666 1.186 -0.175 1.00 73.24 C ATOM 199 O CYS A 14 -5.311 2.293 -0.580 1.00 14.02 O ATOM 200 CB CYS A 14 -5.564 0.402 2.199 1.00 50.13 C ATOM 201 SG CYS A 14 -4.906 -0.818 3.380 1.00 62.01 S ATOM 0 H CYS A 14 -3.530 2.005 1.294 1.00 4.41 H new ATOM 0 HA CYS A 14 -4.702 -0.598 0.503 1.00 62.43 H new ATOM 0 HB2 CYS A 14 -5.507 1.394 2.648 1.00 50.13 H new ATOM 0 HB3 CYS A 14 -6.619 0.191 2.025 1.00 50.13 H new ATOM 206 N THR A 15 -6.776 0.586 -0.592 1.00 3.11 N ATOM 207 CA THR A 15 -7.657 1.205 -1.573 1.00 13.40 C ATOM 208 C THR A 15 -9.079 1.326 -1.036 1.00 12.51 C ATOM 209 O THR A 15 -9.514 0.552 -0.183 1.00 23.23 O ATOM 210 CB THR A 15 -7.684 0.405 -2.889 1.00 1.44 C ATOM 211 OG1 THR A 15 -8.148 -0.928 -2.643 1.00 34.45 O ATOM 212 CG2 THR A 15 -6.301 0.358 -3.521 1.00 12.52 C ATOM 0 H THR A 15 -7.086 -0.329 -0.265 1.00 3.11 H new ATOM 0 HA THR A 15 -7.260 2.201 -1.770 1.00 13.40 H new ATOM 0 HB THR A 15 -8.365 0.904 -3.579 1.00 1.44 H new ATOM 0 HG1 THR A 15 -7.483 -1.413 -2.110 1.00 34.45 H new ATOM 0 HG21 THR A 15 -6.344 -0.212 -4.449 1.00 12.52 H new ATOM 0 HG22 THR A 15 -5.963 1.372 -3.734 1.00 12.52 H new ATOM 0 HG23 THR A 15 -5.603 -0.120 -2.834 1.00 12.52 H new ATOM 220 N PRO A 16 -9.823 2.319 -1.547 1.00 62.02 N ATOM 221 CA PRO A 16 -11.208 2.563 -1.133 1.00 2.33 C ATOM 222 C PRO A 16 -12.158 1.472 -1.615 1.00 62.23 C ATOM 223 O PRO A 16 -13.255 1.309 -1.080 1.00 62.42 O ATOM 224 CB PRO A 16 -11.547 3.899 -1.798 1.00 12.54 C ATOM 225 CG PRO A 16 -10.637 3.976 -2.976 1.00 32.22 C ATOM 226 CD PRO A 16 -9.369 3.279 -2.566 1.00 13.55 C ATOM 0 HA PRO A 16 -11.313 2.572 -0.048 1.00 2.33 H new ATOM 0 HB2 PRO A 16 -12.593 3.936 -2.102 1.00 12.54 H new ATOM 0 HB3 PRO A 16 -11.384 4.734 -1.116 1.00 12.54 H new ATOM 0 HG2 PRO A 16 -11.083 3.494 -3.846 1.00 32.22 H new ATOM 0 HG3 PRO A 16 -10.441 5.012 -3.251 1.00 32.22 H new ATOM 0 HD2 PRO A 16 -8.896 2.776 -3.409 1.00 13.55 H new ATOM 0 HD3 PRO A 16 -8.638 3.979 -2.161 1.00 13.55 H new ATOM 234 N ASP A 17 -11.730 0.726 -2.628 1.00 22.21 N ATOM 235 CA ASP A 17 -12.542 -0.351 -3.181 1.00 12.12 C ATOM 236 C ASP A 17 -12.704 -1.483 -2.171 1.00 1.04 C ATOM 237 O ASP A 17 -13.802 -2.011 -1.987 1.00 41.30 O ATOM 238 CB ASP A 17 -11.911 -0.885 -4.469 1.00 60.54 C ATOM 239 CG ASP A 17 -11.687 0.205 -5.499 1.00 50.44 C ATOM 240 OD1 ASP A 17 -10.667 0.916 -5.397 1.00 11.53 O ATOM 241 OD2 ASP A 17 -12.534 0.346 -6.407 1.00 44.13 O ATOM 0 H ASP A 17 -10.825 0.848 -3.083 1.00 22.21 H new ATOM 0 HA ASP A 17 -13.529 0.052 -3.409 1.00 12.12 H new ATOM 0 HB2 ASP A 17 -10.959 -1.360 -4.234 1.00 60.54 H new ATOM 0 HB3 ASP A 17 -12.555 -1.655 -4.893 1.00 60.54 H new TER 246 ASP A 17