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 -69:sc= 1.22 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 6 THR OG1 : rot 137: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= -0.172 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.597 -1.987 -1.588 1.00 5.14 N ATOM 2 CA GLY A 1 -11.530 -2.781 -0.374 1.00 32.52 C ATOM 3 C GLY A 1 -10.397 -3.786 -0.400 1.00 24.12 C ATOM 4 O GLY A 1 -10.606 -4.974 -0.157 1.00 42.10 O ATOM 0 H2 GLY A 1 -12.388 -1.315 -1.520 1.00 5.14 H new ATOM 0 HA2 GLY A 1 -11.405 -2.119 0.483 1.00 32.52 H new ATOM 0 HA3 GLY A 1 -12.475 -3.307 -0.235 1.00 32.52 H new ATOM 8 N ASP A 2 -9.192 -3.310 -0.696 1.00 11.32 N ATOM 9 CA ASP A 2 -8.020 -4.176 -0.755 1.00 52.34 C ATOM 10 C ASP A 2 -6.737 -3.366 -0.595 1.00 11.11 C ATOM 11 O ASP A 2 -6.704 -2.172 -0.893 1.00 62.41 O ATOM 12 CB ASP A 2 -7.992 -4.944 -2.077 1.00 10.22 C ATOM 13 CG ASP A 2 -6.890 -5.984 -2.118 1.00 15.42 C ATOM 14 OD1 ASP A 2 -7.120 -7.112 -1.634 1.00 63.54 O ATOM 15 OD2 ASP A 2 -5.798 -5.671 -2.637 1.00 10.12 O ATOM 0 H ASP A 2 -9.001 -2.329 -0.899 1.00 11.32 H new ATOM 0 HA ASP A 2 -8.084 -4.888 0.068 1.00 52.34 H new ATOM 0 HB2 ASP A 2 -8.954 -5.432 -2.231 1.00 10.22 H new ATOM 0 HB3 ASP A 2 -7.856 -4.242 -2.899 1.00 10.22 H new ATOM 20 N CYS A 3 -5.684 -4.023 -0.123 1.00 63.03 N ATOM 21 CA CYS A 3 -4.399 -3.366 0.079 1.00 22.20 C ATOM 22 C CYS A 3 -3.276 -4.144 -0.603 1.00 53.24 C ATOM 23 O CYS A 3 -3.483 -5.257 -1.086 1.00 71.35 O ATOM 24 CB CYS A 3 -4.102 -3.226 1.574 1.00 21.15 C ATOM 25 SG CYS A 3 -5.498 -2.584 2.551 1.00 60.14 S ATOM 0 H CYS A 3 -5.695 -5.012 0.127 1.00 63.03 H new ATOM 0 HA CYS A 3 -4.454 -2.373 -0.368 1.00 22.20 H new ATOM 0 HB2 CYS A 3 -3.813 -4.200 1.969 1.00 21.15 H new ATOM 0 HB3 CYS A 3 -3.246 -2.563 1.703 1.00 21.15 H new ATOM 30 N TYR A 4 -2.089 -3.550 -0.637 1.00 75.30 N ATOM 31 CA TYR A 4 -0.935 -4.185 -1.261 1.00 23.11 C ATOM 32 C TYR A 4 0.357 -3.778 -0.559 1.00 1.14 C ATOM 33 O TYR A 4 0.435 -2.711 0.052 1.00 13.23 O ATOM 34 CB TYR A 4 -0.861 -3.816 -2.743 1.00 35.30 C ATOM 35 CG TYR A 4 -1.013 -2.334 -3.006 1.00 31.41 C ATOM 36 CD1 TYR A 4 -2.270 -1.748 -3.085 1.00 13.23 C ATOM 37 CD2 TYR A 4 0.101 -1.521 -3.175 1.00 12.12 C ATOM 38 CE1 TYR A 4 -2.413 -0.395 -3.326 1.00 40.44 C ATOM 39 CE2 TYR A 4 -0.033 -0.167 -3.414 1.00 64.11 C ATOM 40 CZ TYR A 4 -1.292 0.391 -3.489 1.00 32.35 C ATOM 41 OH TYR A 4 -1.430 1.739 -3.728 1.00 34.24 O ATOM 0 H TYR A 4 -1.901 -2.630 -0.240 1.00 75.30 H new ATOM 0 HA TYR A 4 -1.053 -5.265 -1.168 1.00 23.11 H new ATOM 0 HB2 TYR A 4 0.095 -4.152 -3.145 1.00 35.30 H new ATOM 0 HB3 TYR A 4 -1.641 -4.354 -3.282 1.00 35.30 H new ATOM 0 HD1 TYR A 4 -3.150 -2.360 -2.956 1.00 13.23 H new ATOM 0 HD2 TYR A 4 1.088 -1.955 -3.119 1.00 12.12 H new ATOM 0 HE1 TYR A 4 -3.398 0.045 -3.386 1.00 40.44 H new ATOM 0 HE2 TYR A 4 0.843 0.451 -3.541 1.00 64.11 H new ATOM 0 HH TYR A 4 -0.544 2.148 -3.818 1.00 34.24 H new ATOM 51 N TRP A 5 1.368 -4.634 -0.651 1.00 21.31 N ATOM 52 CA TRP A 5 2.658 -4.364 -0.026 1.00 21.54 C ATOM 53 C TRP A 5 3.558 -3.561 -0.959 1.00 52.44 C ATOM 54 O TRP A 5 3.525 -3.741 -2.177 1.00 73.12 O ATOM 55 CB TRP A 5 3.344 -5.675 0.362 1.00 21.22 C ATOM 56 CG TRP A 5 4.817 -5.527 0.595 1.00 1.15 C ATOM 57 CD1 TRP A 5 5.824 -6.032 -0.179 1.00 52.12 C ATOM 58 CD2 TRP A 5 5.450 -4.831 1.674 1.00 54.44 C ATOM 59 NE1 TRP A 5 7.043 -5.690 0.355 1.00 44.22 N ATOM 60 CE2 TRP A 5 6.841 -4.953 1.491 1.00 12.21 C ATOM 61 CE3 TRP A 5 4.975 -4.114 2.776 1.00 24.23 C ATOM 62 CZ2 TRP A 5 7.760 -4.386 2.370 1.00 51.44 C ATOM 63 CZ3 TRP A 5 5.889 -3.552 3.648 1.00 24.24 C ATOM 64 CH2 TRP A 5 7.268 -3.690 3.441 1.00 23.13 C ATOM 0 H TRP A 5 1.320 -5.521 -1.152 1.00 21.31 H new ATOM 0 HA TRP A 5 2.482 -3.774 0.874 1.00 21.54 H new ATOM 0 HB2 TRP A 5 2.878 -6.067 1.266 1.00 21.22 H new ATOM 0 HB3 TRP A 5 3.180 -6.410 -0.426 1.00 21.22 H new ATOM 0 HD1 TRP A 5 5.682 -6.614 -1.078 1.00 52.12 H new ATOM 0 HE1 TRP A 5 7.952 -5.944 -0.032 1.00 44.22 H new ATOM 0 HE3 TRP A 5 3.914 -4.001 2.943 1.00 24.23 H new ATOM 0 HZ2 TRP A 5 8.823 -4.492 2.212 1.00 51.44 H new ATOM 0 HZ3 TRP A 5 5.534 -2.997 4.504 1.00 24.24 H new ATOM 0 HH2 TRP A 5 7.956 -3.238 4.140 1.00 23.13 H new ATOM 75 N THR A 6 4.363 -2.675 -0.381 1.00 74.11 N ATOM 76 CA THR A 6 5.270 -1.844 -1.161 1.00 22.42 C ATOM 77 C THR A 6 6.577 -1.606 -0.413 1.00 35.30 C ATOM 78 O THR A 6 6.617 -1.648 0.816 1.00 54.20 O ATOM 79 CB THR A 6 4.633 -0.485 -1.505 1.00 71.31 C ATOM 80 OG1 THR A 6 4.302 0.219 -0.303 1.00 73.25 O ATOM 81 CG2 THR A 6 3.382 -0.671 -2.351 1.00 60.43 C ATOM 0 H THR A 6 4.405 -2.515 0.625 1.00 74.11 H new ATOM 0 HA THR A 6 5.476 -2.383 -2.086 1.00 22.42 H new ATOM 0 HB THR A 6 5.356 0.095 -2.078 1.00 71.31 H new ATOM 0 HG1 THR A 6 4.563 1.159 -0.392 1.00 73.25 H new ATOM 0 HG21 THR A 6 2.950 0.303 -2.581 1.00 60.43 H new ATOM 0 HG22 THR A 6 3.643 -1.181 -3.279 1.00 60.43 H new ATOM 0 HG23 THR A 6 2.656 -1.269 -1.800 1.00 60.43 H new ATOM 89 N SER A 7 7.645 -1.353 -1.163 1.00 22.25 N ATOM 90 CA SER A 7 8.955 -1.110 -0.570 1.00 42.11 C ATOM 91 C SER A 7 9.038 0.300 0.006 1.00 2.32 C ATOM 92 O SER A 7 9.210 0.482 1.211 1.00 23.45 O ATOM 93 CB SER A 7 10.056 -1.314 -1.613 1.00 21.51 C ATOM 94 OG SER A 7 11.310 -0.869 -1.125 1.00 74.23 O ATOM 0 H SER A 7 7.629 -1.311 -2.182 1.00 22.25 H new ATOM 0 HA SER A 7 9.097 -1.823 0.242 1.00 42.11 H new ATOM 0 HB2 SER A 7 10.119 -2.369 -1.878 1.00 21.51 H new ATOM 0 HB3 SER A 7 9.803 -0.771 -2.524 1.00 21.51 H new ATOM 0 HG SER A 7 11.997 -1.012 -1.809 1.00 74.23 H new ATOM 100 N THR A 8 8.914 1.297 -0.866 1.00 51.05 N ATOM 101 CA THR A 8 8.976 2.691 -0.447 1.00 43.15 C ATOM 102 C THR A 8 7.761 3.066 0.395 1.00 24.24 C ATOM 103 O THR A 8 6.685 2.483 0.269 1.00 3.41 O ATOM 104 CB THR A 8 9.061 3.639 -1.658 1.00 54.34 C ATOM 105 OG1 THR A 8 7.910 3.469 -2.493 1.00 1.05 O ATOM 106 CG2 THR A 8 10.323 3.375 -2.464 1.00 35.25 C ATOM 0 H THR A 8 8.770 1.164 -1.867 1.00 51.05 H new ATOM 0 HA THR A 8 9.879 2.801 0.154 1.00 43.15 H new ATOM 0 HB THR A 8 9.094 4.664 -1.289 1.00 54.34 H new ATOM 0 HG1 THR A 8 7.970 4.076 -3.260 1.00 1.05 H new ATOM 0 HG21 THR A 8 10.361 4.056 -3.314 1.00 35.25 H new ATOM 0 HG22 THR A 8 11.198 3.533 -1.833 1.00 35.25 H new ATOM 0 HG23 THR A 8 10.316 2.346 -2.824 1.00 35.25 H new ATOM 114 N PRO A 9 7.935 4.064 1.274 1.00 34.21 N ATOM 115 CA PRO A 9 6.863 4.541 2.153 1.00 4.23 C ATOM 116 C PRO A 9 5.769 5.276 1.386 1.00 53.54 C ATOM 117 O PRO A 9 6.034 6.056 0.471 1.00 22.43 O ATOM 118 CB PRO A 9 7.583 5.499 3.105 1.00 3.14 C ATOM 119 CG PRO A 9 8.777 5.962 2.343 1.00 21.34 C ATOM 120 CD PRO A 9 9.192 4.805 1.477 1.00 71.10 C ATOM 0 HA PRO A 9 6.355 3.719 2.658 1.00 4.23 H new ATOM 0 HB2 PRO A 9 6.943 6.336 3.384 1.00 3.14 H new ATOM 0 HB3 PRO A 9 7.872 4.997 4.028 1.00 3.14 H new ATOM 0 HG2 PRO A 9 8.538 6.836 1.737 1.00 21.34 H new ATOM 0 HG3 PRO A 9 9.582 6.252 3.018 1.00 21.34 H new ATOM 0 HD2 PRO A 9 9.617 5.143 0.532 1.00 71.10 H new ATOM 0 HD3 PRO A 9 9.948 4.189 1.964 1.00 71.10 H new ATOM 128 N PRO A 10 4.507 5.022 1.765 1.00 11.13 N ATOM 129 CA PRO A 10 4.178 4.094 2.852 1.00 22.12 C ATOM 130 C PRO A 10 4.463 2.643 2.481 1.00 14.41 C ATOM 131 O PRO A 10 4.205 2.218 1.354 1.00 25.33 O ATOM 132 CB PRO A 10 2.677 4.309 3.059 1.00 64.52 C ATOM 133 CG PRO A 10 2.181 4.811 1.748 1.00 12.13 C ATOM 134 CD PRO A 10 3.305 5.620 1.161 1.00 74.34 C ATOM 0 HA PRO A 10 4.776 4.281 3.744 1.00 22.12 H new ATOM 0 HB2 PRO A 10 2.180 3.381 3.341 1.00 64.52 H new ATOM 0 HB3 PRO A 10 2.486 5.028 3.856 1.00 64.52 H new ATOM 0 HG2 PRO A 10 1.911 3.984 1.091 1.00 12.13 H new ATOM 0 HG3 PRO A 10 1.287 5.421 1.877 1.00 12.13 H new ATOM 0 HD2 PRO A 10 3.325 5.551 0.073 1.00 74.34 H new ATOM 0 HD3 PRO A 10 3.213 6.677 1.411 1.00 74.34 H new ATOM 142 N PHE A 11 4.993 1.886 3.435 1.00 41.42 N ATOM 143 CA PHE A 11 5.312 0.482 3.208 1.00 44.51 C ATOM 144 C PHE A 11 4.055 -0.315 2.870 1.00 1.02 C ATOM 145 O PHE A 11 4.121 -1.348 2.204 1.00 51.50 O ATOM 146 CB PHE A 11 5.991 -0.116 4.443 1.00 12.34 C ATOM 147 CG PHE A 11 7.084 0.749 5.003 1.00 4.24 C ATOM 148 CD1 PHE A 11 8.007 1.352 4.163 1.00 5.31 C ATOM 149 CD2 PHE A 11 7.189 0.958 6.368 1.00 34.10 C ATOM 150 CE1 PHE A 11 9.014 2.147 4.676 1.00 61.24 C ATOM 151 CE2 PHE A 11 8.193 1.753 6.887 1.00 10.15 C ATOM 152 CZ PHE A 11 9.107 2.349 6.039 1.00 31.21 C ATOM 0 H PHE A 11 5.211 2.221 4.373 1.00 41.42 H new ATOM 0 HA PHE A 11 5.996 0.424 2.361 1.00 44.51 H new ATOM 0 HB2 PHE A 11 5.240 -0.284 5.215 1.00 12.34 H new ATOM 0 HB3 PHE A 11 6.406 -1.090 4.184 1.00 12.34 H new ATOM 0 HD1 PHE A 11 7.938 1.199 3.096 1.00 5.31 H new ATOM 0 HD2 PHE A 11 6.478 0.494 7.035 1.00 34.10 H new ATOM 0 HE1 PHE A 11 9.728 2.610 4.011 1.00 61.24 H new ATOM 0 HE2 PHE A 11 8.263 1.908 7.953 1.00 10.15 H new ATOM 0 HZ PHE A 11 9.892 2.972 6.441 1.00 31.21 H new ATOM 162 N PHE A 12 2.910 0.175 3.334 1.00 3.43 N ATOM 163 CA PHE A 12 1.637 -0.491 3.083 1.00 32.31 C ATOM 164 C PHE A 12 0.580 0.511 2.626 1.00 0.22 C ATOM 165 O PHE A 12 0.357 1.535 3.274 1.00 52.44 O ATOM 166 CB PHE A 12 1.158 -1.215 4.343 1.00 71.23 C ATOM 167 CG PHE A 12 0.161 -2.303 4.067 1.00 3.21 C ATOM 168 CD1 PHE A 12 0.556 -3.484 3.459 1.00 2.30 C ATOM 169 CD2 PHE A 12 -1.171 -2.146 4.415 1.00 45.43 C ATOM 170 CE1 PHE A 12 -0.359 -4.489 3.204 1.00 24.21 C ATOM 171 CE2 PHE A 12 -2.090 -3.148 4.163 1.00 31.33 C ATOM 172 CZ PHE A 12 -1.684 -4.319 3.555 1.00 61.10 C ATOM 0 H PHE A 12 2.838 1.030 3.885 1.00 3.43 H new ATOM 0 HA PHE A 12 1.788 -1.221 2.288 1.00 32.31 H new ATOM 0 HB2 PHE A 12 2.019 -1.644 4.855 1.00 71.23 H new ATOM 0 HB3 PHE A 12 0.712 -0.489 5.022 1.00 71.23 H new ATOM 0 HD1 PHE A 12 1.591 -3.621 3.181 1.00 2.30 H new ATOM 0 HD2 PHE A 12 -1.495 -1.231 4.888 1.00 45.43 H new ATOM 0 HE1 PHE A 12 -0.038 -5.405 2.731 1.00 24.21 H new ATOM 0 HE2 PHE A 12 -3.125 -3.015 4.442 1.00 31.33 H new ATOM 0 HZ PHE A 12 -2.401 -5.101 3.354 1.00 61.10 H new ATOM 182 N THR A 13 -0.067 0.209 1.505 1.00 63.32 N ATOM 183 CA THR A 13 -1.098 1.082 0.960 1.00 33.24 C ATOM 184 C THR A 13 -2.410 0.330 0.765 1.00 22.43 C ATOM 185 O THR A 13 -2.414 -0.851 0.417 1.00 4.54 O ATOM 186 CB THR A 13 -0.665 1.691 -0.388 1.00 43.15 C ATOM 187 OG1 THR A 13 0.524 2.471 -0.213 1.00 52.14 O ATOM 188 CG2 THR A 13 -1.769 2.561 -0.969 1.00 21.34 C ATOM 0 H THR A 13 0.105 -0.634 0.957 1.00 63.32 H new ATOM 0 HA THR A 13 -1.246 1.884 1.683 1.00 33.24 H new ATOM 0 HB THR A 13 -0.465 0.876 -1.083 1.00 43.15 H new ATOM 0 HG1 THR A 13 0.794 2.853 -1.074 1.00 52.14 H new ATOM 0 HG21 THR A 13 -1.440 2.980 -1.920 1.00 21.34 H new ATOM 0 HG22 THR A 13 -2.662 1.957 -1.128 1.00 21.34 H new ATOM 0 HG23 THR A 13 -1.997 3.371 -0.276 1.00 21.34 H new ATOM 196 N CYS A 14 -3.522 1.021 0.992 1.00 40.21 N ATOM 197 CA CYS A 14 -4.841 0.417 0.842 1.00 33.33 C ATOM 198 C CYS A 14 -5.674 1.181 -0.183 1.00 33.14 C ATOM 199 O CYS A 14 -5.329 2.297 -0.575 1.00 2.34 O ATOM 200 CB CYS A 14 -5.568 0.390 2.187 1.00 71.43 C ATOM 201 SG CYS A 14 -4.917 -0.843 3.360 1.00 31.35 S ATOM 0 H CYS A 14 -3.536 1.999 1.280 1.00 40.21 H new ATOM 0 HA CYS A 14 -4.708 -0.605 0.488 1.00 33.33 H new ATOM 0 HB2 CYS A 14 -5.504 1.378 2.642 1.00 71.43 H new ATOM 0 HB3 CYS A 14 -6.625 0.187 2.013 1.00 71.43 H new ATOM 206 N THR A 15 -6.775 0.573 -0.614 1.00 12.31 N ATOM 207 CA THR A 15 -7.658 1.194 -1.594 1.00 4.13 C ATOM 208 C THR A 15 -9.074 1.332 -1.048 1.00 72.42 C ATOM 209 O THR A 15 -9.511 0.569 -0.186 1.00 71.11 O ATOM 210 CB THR A 15 -7.702 0.384 -2.903 1.00 32.54 C ATOM 211 OG1 THR A 15 -8.176 -0.942 -2.645 1.00 60.34 O ATOM 212 CG2 THR A 15 -6.324 0.319 -3.545 1.00 43.12 C ATOM 0 H THR A 15 -7.077 -0.349 -0.300 1.00 12.31 H new ATOM 0 HA THR A 15 -7.253 2.184 -1.801 1.00 4.13 H new ATOM 0 HB THR A 15 -8.384 0.885 -3.591 1.00 32.54 H new ATOM 0 HG1 THR A 15 -7.500 -1.438 -2.137 1.00 60.34 H new ATOM 0 HG21 THR A 15 -6.380 -0.258 -4.468 1.00 43.12 H new ATOM 0 HG22 THR A 15 -5.979 1.328 -3.768 1.00 43.12 H new ATOM 0 HG23 THR A 15 -5.625 -0.160 -2.859 1.00 43.12 H new ATOM 220 N PRO A 16 -9.813 2.328 -1.560 1.00 61.30 N ATOM 221 CA PRO A 16 -11.192 2.589 -1.139 1.00 22.00 C ATOM 222 C PRO A 16 -12.155 1.503 -1.606 1.00 52.52 C ATOM 223 O PRO A 16 -13.259 1.370 -1.078 1.00 54.14 O ATOM 224 CB PRO A 16 -11.522 3.923 -1.813 1.00 52.14 C ATOM 225 CG PRO A 16 -10.620 3.983 -2.996 1.00 35.12 C ATOM 226 CD PRO A 16 -9.357 3.277 -2.591 1.00 40.11 C ATOM 0 HA PRO A 16 -11.291 2.609 -0.054 1.00 22.00 H new ATOM 0 HB2 PRO A 16 -12.569 3.967 -2.111 1.00 52.14 H new ATOM 0 HB3 PRO A 16 -11.347 4.761 -1.139 1.00 52.14 H new ATOM 0 HG2 PRO A 16 -11.077 3.500 -3.860 1.00 35.12 H new ATOM 0 HG3 PRO A 16 -10.416 5.016 -3.279 1.00 35.12 H new ATOM 0 HD2 PRO A 16 -8.896 2.763 -3.434 1.00 40.11 H new ATOM 0 HD3 PRO A 16 -8.616 3.973 -2.197 1.00 40.11 H new ATOM 234 N ASP A 17 -11.731 0.729 -2.600 1.00 71.22 N ATOM 235 CA ASP A 17 -12.557 -0.346 -3.138 1.00 61.44 C ATOM 236 C ASP A 17 -12.712 -1.472 -2.120 1.00 42.25 C ATOM 237 O ASP A 17 -13.808 -2.000 -1.926 1.00 15.23 O ATOM 238 CB ASP A 17 -11.945 -0.890 -4.430 1.00 61.55 C ATOM 239 CG ASP A 17 -12.698 -2.090 -4.966 1.00 42.42 C ATOM 240 OD1 ASP A 17 -12.607 -3.173 -4.350 1.00 43.24 O ATOM 241 OD2 ASP A 17 -13.381 -1.947 -6.002 1.00 45.31 O ATOM 0 H ASP A 17 -10.820 0.826 -3.049 1.00 71.22 H new ATOM 0 HA ASP A 17 -13.544 0.061 -3.356 1.00 61.44 H new ATOM 0 HB2 ASP A 17 -11.937 -0.103 -5.184 1.00 61.55 H new ATOM 0 HB3 ASP A 17 -10.907 -1.168 -4.248 1.00 61.55 H new