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= -0.183 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.598 -1.986 -1.623 1.00 41.13 N ATOM 2 CA GLY A 1 -11.541 -2.781 -0.409 1.00 63.21 C ATOM 3 C GLY A 1 -10.408 -3.788 -0.428 1.00 15.43 C ATOM 4 O GLY A 1 -10.627 -4.982 -0.220 1.00 20.14 O ATOM 0 H2 GLY A 1 -12.389 -1.313 -1.561 1.00 41.13 H new ATOM 0 HA2 GLY A 1 -11.421 -2.120 0.449 1.00 63.21 H new ATOM 0 HA3 GLY A 1 -12.487 -3.306 -0.277 1.00 63.21 H new ATOM 8 N ASP A 2 -9.196 -3.308 -0.682 1.00 70.44 N ATOM 9 CA ASP A 2 -8.024 -4.175 -0.728 1.00 21.10 C ATOM 10 C ASP A 2 -6.742 -3.364 -0.574 1.00 31.14 C ATOM 11 O ASP A 2 -6.709 -2.171 -0.876 1.00 61.14 O ATOM 12 CB ASP A 2 -7.993 -4.956 -2.043 1.00 52.54 C ATOM 13 CG ASP A 2 -7.164 -6.221 -1.945 1.00 24.35 C ATOM 14 OD1 ASP A 2 -7.580 -7.150 -1.223 1.00 43.13 O ATOM 15 OD2 ASP A 2 -6.096 -6.280 -2.591 1.00 43.55 O ATOM 0 H ASP A 2 -8.999 -2.323 -0.859 1.00 70.44 H new ATOM 0 HA ASP A 2 -8.090 -4.878 0.102 1.00 21.10 H new ATOM 0 HB2 ASP A 2 -9.012 -5.214 -2.333 1.00 52.54 H new ATOM 0 HB3 ASP A 2 -7.589 -4.320 -2.831 1.00 52.54 H new ATOM 20 N CYS A 3 -5.686 -4.020 -0.102 1.00 31.34 N ATOM 21 CA CYS A 3 -4.401 -3.360 0.093 1.00 65.05 C ATOM 22 C CYS A 3 -3.280 -4.139 -0.590 1.00 54.03 C ATOM 23 O CYS A 3 -3.489 -5.254 -1.070 1.00 24.30 O ATOM 24 CB CYS A 3 -4.100 -3.216 1.587 1.00 51.50 C ATOM 25 SG CYS A 3 -5.493 -2.572 2.568 1.00 1.20 S ATOM 0 H CYS A 3 -5.696 -5.008 0.152 1.00 31.34 H new ATOM 0 HA CYS A 3 -4.457 -2.369 -0.357 1.00 65.05 H new ATOM 0 HB2 CYS A 3 -3.810 -4.189 1.984 1.00 51.50 H new ATOM 0 HB3 CYS A 3 -3.244 -2.553 1.712 1.00 51.50 H new ATOM 30 N TYR A 4 -2.093 -3.545 -0.628 1.00 12.32 N ATOM 31 CA TYR A 4 -0.940 -4.182 -1.254 1.00 30.55 C ATOM 32 C TYR A 4 0.353 -3.775 -0.555 1.00 50.14 C ATOM 33 O TYR A 4 0.432 -2.709 0.058 1.00 52.43 O ATOM 34 CB TYR A 4 -0.869 -3.811 -2.737 1.00 31.50 C ATOM 35 CG TYR A 4 -1.018 -2.329 -2.998 1.00 14.34 C ATOM 36 CD1 TYR A 4 -2.274 -1.741 -3.075 1.00 35.21 C ATOM 37 CD2 TYR A 4 0.097 -1.517 -3.168 1.00 45.41 C ATOM 38 CE1 TYR A 4 -2.416 -0.387 -3.315 1.00 22.23 C ATOM 39 CE2 TYR A 4 -0.035 -0.163 -3.407 1.00 62.33 C ATOM 40 CZ TYR A 4 -1.293 0.398 -3.479 1.00 4.34 C ATOM 41 OH TYR A 4 -1.429 1.746 -3.718 1.00 71.35 O ATOM 0 H TYR A 4 -1.904 -2.624 -0.233 1.00 12.32 H new ATOM 0 HA TYR A 4 -1.058 -5.262 -1.161 1.00 30.55 H new ATOM 0 HB2 TYR A 4 0.085 -4.149 -3.142 1.00 31.50 H new ATOM 0 HB3 TYR A 4 -1.651 -4.347 -3.275 1.00 31.50 H new ATOM 0 HD1 TYR A 4 -3.155 -2.352 -2.945 1.00 35.21 H new ATOM 0 HD2 TYR A 4 1.084 -1.952 -3.112 1.00 45.41 H new ATOM 0 HE1 TYR A 4 -3.400 0.054 -3.374 1.00 22.23 H new ATOM 0 HE2 TYR A 4 0.842 0.453 -3.537 1.00 62.33 H new ATOM 0 HH TYR A 4 -0.542 2.153 -3.808 1.00 71.35 H new ATOM 51 N TRP A 5 1.364 -4.631 -0.651 1.00 70.54 N ATOM 52 CA TRP A 5 2.655 -4.361 -0.028 1.00 61.41 C ATOM 53 C TRP A 5 3.553 -3.558 -0.962 1.00 22.21 C ATOM 54 O TRP A 5 3.518 -3.737 -2.180 1.00 22.51 O ATOM 55 CB TRP A 5 3.342 -5.673 0.358 1.00 20.30 C ATOM 56 CG TRP A 5 4.816 -5.526 0.588 1.00 51.50 C ATOM 57 CD1 TRP A 5 5.820 -6.030 -0.188 1.00 3.40 C ATOM 58 CD2 TRP A 5 5.450 -4.831 1.667 1.00 33.24 C ATOM 59 NE1 TRP A 5 7.041 -5.690 0.343 1.00 50.12 N ATOM 60 CE2 TRP A 5 6.841 -4.953 1.480 1.00 42.21 C ATOM 61 CE3 TRP A 5 4.978 -4.115 2.770 1.00 23.13 C ATOM 62 CZ2 TRP A 5 7.762 -4.388 2.358 1.00 74.15 C ATOM 63 CZ3 TRP A 5 5.894 -3.554 3.641 1.00 13.44 C ATOM 64 CH2 TRP A 5 7.272 -3.692 3.431 1.00 1.31 C ATOM 0 H TRP A 5 1.315 -5.517 -1.154 1.00 70.54 H new ATOM 0 HA TRP A 5 2.480 -3.772 0.872 1.00 61.41 H new ATOM 0 HB2 TRP A 5 2.878 -6.066 1.263 1.00 20.30 H new ATOM 0 HB3 TRP A 5 3.176 -6.407 -0.430 1.00 20.30 H new ATOM 0 HD1 TRP A 5 5.676 -6.611 -1.087 1.00 3.40 H new ATOM 0 HE1 TRP A 5 7.949 -5.945 -0.046 1.00 50.12 H new ATOM 0 HE3 TRP A 5 3.917 -4.002 2.939 1.00 23.13 H new ATOM 0 HZ2 TRP A 5 8.825 -4.495 2.199 1.00 74.15 H new ATOM 0 HZ3 TRP A 5 5.541 -3.000 4.498 1.00 13.44 H new ATOM 0 HH2 TRP A 5 7.962 -3.241 4.129 1.00 1.31 H new ATOM 75 N THR A 6 4.360 -2.672 -0.384 1.00 12.34 N ATOM 76 CA THR A 6 5.267 -1.841 -1.166 1.00 45.25 C ATOM 77 C THR A 6 6.575 -1.604 -0.420 1.00 54.13 C ATOM 78 O THR A 6 6.616 -1.646 0.809 1.00 60.52 O ATOM 79 CB THR A 6 4.630 -0.481 -1.507 1.00 54.53 C ATOM 80 OG1 THR A 6 4.300 0.222 -0.304 1.00 43.34 O ATOM 81 CG2 THR A 6 3.377 -0.667 -2.351 1.00 73.44 C ATOM 0 H THR A 6 4.403 -2.512 0.622 1.00 12.34 H new ATOM 0 HA THR A 6 5.471 -2.380 -2.091 1.00 45.25 H new ATOM 0 HB THR A 6 5.353 0.100 -2.080 1.00 54.53 H new ATOM 0 HG1 THR A 6 4.565 1.162 -0.391 1.00 43.34 H new ATOM 0 HG21 THR A 6 2.944 0.307 -2.580 1.00 73.44 H new ATOM 0 HG22 THR A 6 3.636 -1.176 -3.279 1.00 73.44 H new ATOM 0 HG23 THR A 6 2.652 -1.266 -1.799 1.00 73.44 H new ATOM 89 N SER A 7 7.642 -1.353 -1.172 1.00 23.21 N ATOM 90 CA SER A 7 8.954 -1.112 -0.580 1.00 14.52 C ATOM 91 C SER A 7 9.038 0.298 -0.005 1.00 73.00 C ATOM 92 O SER A 7 9.214 0.481 1.200 1.00 42.24 O ATOM 93 CB SER A 7 10.052 -1.314 -1.626 1.00 44.23 C ATOM 94 OG SER A 7 11.277 -1.681 -1.014 1.00 51.44 O ATOM 0 H SER A 7 7.624 -1.311 -2.191 1.00 23.21 H new ATOM 0 HA SER A 7 9.098 -1.826 0.231 1.00 14.52 H new ATOM 0 HB2 SER A 7 9.748 -2.087 -2.332 1.00 44.23 H new ATOM 0 HB3 SER A 7 10.188 -0.396 -2.197 1.00 44.23 H new ATOM 0 HG SER A 7 11.962 -1.806 -1.703 1.00 51.44 H new ATOM 100 N THR A 8 8.912 1.295 -0.875 1.00 71.12 N ATOM 101 CA THR A 8 8.975 2.689 -0.455 1.00 32.44 C ATOM 102 C THR A 8 7.762 3.065 0.389 1.00 25.33 C ATOM 103 O THR A 8 6.686 2.482 0.266 1.00 43.34 O ATOM 104 CB THR A 8 9.057 3.638 -1.665 1.00 12.44 C ATOM 105 OG1 THR A 8 7.905 3.469 -2.499 1.00 53.21 O ATOM 106 CG2 THR A 8 10.317 3.374 -2.476 1.00 23.24 C ATOM 0 H THR A 8 8.766 1.163 -1.876 1.00 71.12 H new ATOM 0 HA THR A 8 9.879 2.797 0.144 1.00 32.44 H new ATOM 0 HB THR A 8 9.090 4.662 -1.293 1.00 12.44 H new ATOM 0 HG1 THR A 8 7.964 4.077 -3.265 1.00 53.21 H new ATOM 0 HG21 THR A 8 10.353 4.056 -3.325 1.00 23.24 H new ATOM 0 HG22 THR A 8 11.194 3.531 -1.848 1.00 23.24 H new ATOM 0 HG23 THR A 8 10.309 2.346 -2.837 1.00 23.24 H new ATOM 114 N PRO A 9 7.939 4.062 1.268 1.00 63.34 N ATOM 115 CA PRO A 9 6.869 4.538 2.150 1.00 34.42 C ATOM 116 C PRO A 9 5.774 5.275 1.387 1.00 0.52 C ATOM 117 O PRO A 9 6.037 6.055 0.472 1.00 61.00 O ATOM 118 CB PRO A 9 7.593 5.496 3.100 1.00 64.14 C ATOM 119 CG PRO A 9 8.785 5.960 2.337 1.00 42.50 C ATOM 120 CD PRO A 9 9.196 4.802 1.469 1.00 61.21 C ATOM 0 HA PRO A 9 6.361 3.716 2.655 1.00 34.42 H new ATOM 0 HB2 PRO A 9 6.953 6.332 3.381 1.00 64.14 H new ATOM 0 HB3 PRO A 9 7.885 4.993 4.022 1.00 64.14 H new ATOM 0 HG2 PRO A 9 8.546 6.835 1.733 1.00 42.50 H new ATOM 0 HG3 PRO A 9 9.592 6.249 3.011 1.00 42.50 H new ATOM 0 HD2 PRO A 9 9.619 5.140 0.523 1.00 61.21 H new ATOM 0 HD3 PRO A 9 9.952 4.185 1.954 1.00 61.21 H new ATOM 128 N PRO A 10 4.513 5.021 1.768 1.00 61.00 N ATOM 129 CA PRO A 10 4.186 4.093 2.855 1.00 15.14 C ATOM 130 C PRO A 10 4.468 2.641 2.482 1.00 23.34 C ATOM 131 O PRO A 10 4.209 2.218 1.355 1.00 23.31 O ATOM 132 CB PRO A 10 2.685 4.309 3.066 1.00 43.22 C ATOM 133 CG PRO A 10 2.186 4.811 1.756 1.00 10.03 C ATOM 134 CD PRO A 10 3.309 5.621 1.169 1.00 12.14 C ATOM 0 HA PRO A 10 4.787 4.280 3.745 1.00 15.14 H new ATOM 0 HB2 PRO A 10 2.188 3.381 3.350 1.00 43.22 H new ATOM 0 HB3 PRO A 10 2.497 5.028 3.863 1.00 43.22 H new ATOM 0 HG2 PRO A 10 1.916 3.985 1.099 1.00 10.03 H new ATOM 0 HG3 PRO A 10 1.292 5.420 1.886 1.00 10.03 H new ATOM 0 HD2 PRO A 10 3.326 5.555 0.081 1.00 12.14 H new ATOM 0 HD3 PRO A 10 3.218 6.677 1.423 1.00 12.14 H new ATOM 142 N PHE A 11 5.001 1.884 3.435 1.00 4.13 N ATOM 143 CA PHE A 11 5.319 0.480 3.206 1.00 45.33 C ATOM 144 C PHE A 11 4.061 -0.316 2.870 1.00 21.10 C ATOM 145 O PHE A 11 4.125 -1.349 2.202 1.00 72.20 O ATOM 146 CB PHE A 11 5.999 -0.119 4.438 1.00 64.11 C ATOM 147 CG PHE A 11 7.094 0.744 4.997 1.00 31.53 C ATOM 148 CD1 PHE A 11 8.016 1.348 4.157 1.00 22.02 C ATOM 149 CD2 PHE A 11 7.202 0.952 6.363 1.00 21.11 C ATOM 150 CE1 PHE A 11 9.024 2.143 4.667 1.00 23.12 C ATOM 151 CE2 PHE A 11 8.209 1.746 6.879 1.00 72.10 C ATOM 152 CZ PHE A 11 9.121 2.342 6.031 1.00 43.21 C ATOM 0 H PHE A 11 5.222 2.219 4.373 1.00 4.13 H new ATOM 0 HA PHE A 11 6.002 0.423 2.358 1.00 45.33 H new ATOM 0 HB2 PHE A 11 5.249 -0.287 5.211 1.00 64.11 H new ATOM 0 HB3 PHE A 11 6.412 -1.093 4.177 1.00 64.11 H new ATOM 0 HD1 PHE A 11 7.946 1.195 3.090 1.00 22.02 H new ATOM 0 HD2 PHE A 11 6.492 0.489 7.032 1.00 21.11 H new ATOM 0 HE1 PHE A 11 9.735 2.608 4.001 1.00 23.12 H new ATOM 0 HE2 PHE A 11 8.282 1.900 7.945 1.00 72.10 H new ATOM 0 HZ PHE A 11 9.908 2.962 6.433 1.00 43.21 H new ATOM 162 N PHE A 12 2.917 0.173 3.337 1.00 61.32 N ATOM 163 CA PHE A 12 1.643 -0.492 3.089 1.00 52.04 C ATOM 164 C PHE A 12 0.586 0.511 2.635 1.00 2.22 C ATOM 165 O PHE A 12 0.361 1.532 3.286 1.00 0.34 O ATOM 166 CB PHE A 12 1.167 -1.216 4.350 1.00 54.22 C ATOM 167 CG PHE A 12 0.165 -2.301 4.075 1.00 72.23 C ATOM 168 CD1 PHE A 12 0.554 -3.484 3.469 1.00 32.15 C ATOM 169 CD2 PHE A 12 -1.166 -2.137 4.424 1.00 44.22 C ATOM 170 CE1 PHE A 12 -0.366 -4.485 3.215 1.00 25.21 C ATOM 171 CE2 PHE A 12 -2.090 -3.135 4.174 1.00 62.10 C ATOM 172 CZ PHE A 12 -1.688 -4.309 3.567 1.00 55.24 C ATOM 0 H PHE A 12 2.846 1.028 3.889 1.00 61.32 H new ATOM 0 HA PHE A 12 1.791 -1.222 2.294 1.00 52.04 H new ATOM 0 HB2 PHE A 12 2.029 -1.648 4.858 1.00 54.22 H new ATOM 0 HB3 PHE A 12 0.726 -0.489 5.032 1.00 54.22 H new ATOM 0 HD1 PHE A 12 1.588 -3.627 3.191 1.00 32.15 H new ATOM 0 HD2 PHE A 12 -1.485 -1.220 4.896 1.00 44.22 H new ATOM 0 HE1 PHE A 12 -0.050 -5.403 2.742 1.00 25.21 H new ATOM 0 HE2 PHE A 12 -3.124 -2.997 4.453 1.00 62.10 H new ATOM 0 HZ PHE A 12 -2.408 -5.089 3.368 1.00 55.24 H new ATOM 182 N THR A 13 -0.060 0.212 1.511 1.00 64.50 N ATOM 183 CA THR A 13 -1.091 1.087 0.967 1.00 72.15 C ATOM 184 C THR A 13 -2.403 0.335 0.774 1.00 72.42 C ATOM 185 O THR A 13 -2.408 -0.845 0.424 1.00 42.31 O ATOM 186 CB THR A 13 -0.658 1.698 -0.379 1.00 42.42 C ATOM 187 OG1 THR A 13 0.530 2.476 -0.204 1.00 22.53 O ATOM 188 CG2 THR A 13 -1.762 2.570 -0.957 1.00 22.12 C ATOM 0 H THR A 13 0.113 -0.629 0.961 1.00 64.50 H new ATOM 0 HA THR A 13 -1.238 1.890 1.689 1.00 72.15 H new ATOM 0 HB THR A 13 -0.458 0.884 -1.075 1.00 42.42 H new ATOM 0 HG1 THR A 13 0.800 2.860 -1.065 1.00 22.53 H new ATOM 0 HG21 THR A 13 -1.433 2.991 -1.907 1.00 22.12 H new ATOM 0 HG22 THR A 13 -2.656 1.967 -1.117 1.00 22.12 H new ATOM 0 HG23 THR A 13 -1.989 3.378 -0.262 1.00 22.12 H new ATOM 196 N CYS A 14 -3.515 1.026 1.003 1.00 33.24 N ATOM 197 CA CYS A 14 -4.834 0.424 0.852 1.00 31.31 C ATOM 198 C CYS A 14 -5.666 1.186 -0.175 1.00 33.41 C ATOM 199 O CYS A 14 -5.311 2.292 -0.582 1.00 32.45 O ATOM 200 CB CYS A 14 -5.563 0.400 2.198 1.00 42.12 C ATOM 201 SG CYS A 14 -4.904 -0.821 3.378 1.00 62.21 S ATOM 0 H CYS A 14 -3.529 2.004 1.294 1.00 33.24 H new ATOM 0 HA CYS A 14 -4.701 -0.599 0.499 1.00 31.31 H new ATOM 0 HB2 CYS A 14 -5.506 1.391 2.648 1.00 42.12 H new ATOM 0 HB3 CYS A 14 -6.618 0.189 2.024 1.00 42.12 H new ATOM 206 N THR A 15 -6.777 0.586 -0.592 1.00 50.05 N ATOM 207 CA THR A 15 -7.659 1.206 -1.572 1.00 52.12 C ATOM 208 C THR A 15 -9.081 1.326 -1.033 1.00 33.15 C ATOM 209 O THR A 15 -9.515 0.553 -0.180 1.00 42.43 O ATOM 210 CB THR A 15 -7.687 0.406 -2.888 1.00 55.00 C ATOM 211 OG1 THR A 15 -8.151 -0.926 -2.641 1.00 35.15 O ATOM 212 CG2 THR A 15 -6.306 0.359 -3.521 1.00 3.30 C ATOM 0 H THR A 15 -7.087 -0.329 -0.266 1.00 50.05 H new ATOM 0 HA THR A 15 -7.262 2.202 -1.769 1.00 52.12 H new ATOM 0 HB THR A 15 -8.368 0.905 -3.578 1.00 55.00 H new ATOM 0 HG1 THR A 15 -7.485 -1.412 -2.111 1.00 35.15 H new ATOM 0 HG21 THR A 15 -6.350 -0.211 -4.449 1.00 3.30 H new ATOM 0 HG22 THR A 15 -5.969 1.373 -3.734 1.00 3.30 H new ATOM 0 HG23 THR A 15 -5.607 -0.119 -2.835 1.00 3.30 H new ATOM 220 N PRO A 16 -9.825 2.320 -1.542 1.00 40.43 N ATOM 221 CA PRO A 16 -11.209 2.565 -1.128 1.00 43.24 C ATOM 222 C PRO A 16 -12.160 1.473 -1.609 1.00 14.22 C ATOM 223 O PRO A 16 -13.255 1.310 -1.071 1.00 44.44 O ATOM 224 CB PRO A 16 -11.548 3.900 -1.792 1.00 34.11 C ATOM 225 CG PRO A 16 -10.640 3.979 -2.970 1.00 1.41 C ATOM 226 CD PRO A 16 -9.372 3.281 -2.562 1.00 51.51 C ATOM 0 HA PRO A 16 -11.314 2.575 -0.043 1.00 43.24 H new ATOM 0 HB2 PRO A 16 -12.594 3.937 -2.096 1.00 34.11 H new ATOM 0 HB3 PRO A 16 -11.385 4.734 -1.110 1.00 34.11 H new ATOM 0 HG2 PRO A 16 -11.087 3.499 -3.840 1.00 1.41 H new ATOM 0 HG3 PRO A 16 -10.444 5.016 -3.243 1.00 1.41 H new ATOM 0 HD2 PRO A 16 -8.900 2.778 -3.406 1.00 51.51 H new ATOM 0 HD3 PRO A 16 -8.640 3.981 -2.158 1.00 51.51 H new ATOM 234 N ASP A 17 -11.735 0.731 -2.625 1.00 64.14 N ATOM 235 CA ASP A 17 -12.547 -0.346 -3.177 1.00 12.43 C ATOM 236 C ASP A 17 -12.708 -1.479 -2.169 1.00 20.04 C ATOM 237 O ASP A 17 -13.804 -2.011 -1.988 1.00 71.05 O ATOM 238 CB ASP A 17 -11.919 -0.879 -4.466 1.00 4.13 C ATOM 239 CG ASP A 17 -11.806 0.186 -5.539 1.00 24.01 C ATOM 240 OD1 ASP A 17 -12.546 1.189 -5.460 1.00 20.13 O ATOM 241 OD2 ASP A 17 -10.977 0.016 -6.458 1.00 71.30 O ATOM 0 H ASP A 17 -10.832 0.856 -3.083 1.00 64.14 H new ATOM 0 HA ASP A 17 -13.534 0.057 -3.403 1.00 12.43 H new ATOM 0 HB2 ASP A 17 -10.928 -1.276 -4.247 1.00 4.13 H new ATOM 0 HB3 ASP A 17 -12.518 -1.708 -4.843 1.00 4.13 H new