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 -79:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.34 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.126 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= -0.212 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.589 -2.000 -1.579 1.00 61.34 N ATOM 2 CA GLY A 1 -11.533 -2.785 -0.359 1.00 31.34 C ATOM 3 C GLY A 1 -10.396 -3.788 -0.367 1.00 55.10 C ATOM 4 O GLY A 1 -10.599 -4.968 -0.082 1.00 21.12 O ATOM 0 H2 GLY A 1 -12.382 -1.330 -1.524 1.00 61.34 H new ATOM 0 HA2 GLY A 1 -11.418 -2.117 0.494 1.00 31.34 H new ATOM 0 HA3 GLY A 1 -12.478 -3.312 -0.226 1.00 31.34 H new ATOM 8 N ASP A 2 -9.197 -3.318 -0.696 1.00 52.43 N ATOM 9 CA ASP A 2 -8.024 -4.183 -0.741 1.00 43.13 C ATOM 10 C ASP A 2 -6.743 -3.369 -0.589 1.00 53.13 C ATOM 11 O ASP A 2 -6.715 -2.175 -0.889 1.00 22.24 O ATOM 12 CB ASP A 2 -7.992 -4.967 -2.055 1.00 61.34 C ATOM 13 CG ASP A 2 -8.184 -4.076 -3.265 1.00 52.40 C ATOM 14 OD1 ASP A 2 -7.183 -3.506 -3.747 1.00 24.02 O ATOM 15 OD2 ASP A 2 -9.336 -3.948 -3.731 1.00 21.33 O ATOM 0 H ASP A 2 -9.012 -2.344 -0.935 1.00 52.43 H new ATOM 0 HA ASP A 2 -8.088 -4.885 0.090 1.00 43.13 H new ATOM 0 HB2 ASP A 2 -7.039 -5.490 -2.140 1.00 61.34 H new ATOM 0 HB3 ASP A 2 -8.773 -5.728 -2.040 1.00 61.34 H new ATOM 20 N CYS A 3 -5.686 -4.021 -0.118 1.00 24.21 N ATOM 21 CA CYS A 3 -4.403 -3.359 0.077 1.00 23.04 C ATOM 22 C CYS A 3 -3.280 -4.135 -0.606 1.00 43.32 C ATOM 23 O CYS A 3 -3.486 -5.251 -1.085 1.00 64.11 O ATOM 24 CB CYS A 3 -4.101 -3.213 1.570 1.00 12.02 C ATOM 25 SG CYS A 3 -5.496 -2.570 2.550 1.00 64.42 S ATOM 0 H CYS A 3 -5.693 -5.009 0.136 1.00 24.21 H new ATOM 0 HA CYS A 3 -4.463 -2.368 -0.373 1.00 23.04 H new ATOM 0 HB2 CYS A 3 -3.809 -4.185 1.968 1.00 12.02 H new ATOM 0 HB3 CYS A 3 -3.246 -2.548 1.694 1.00 12.02 H new ATOM 30 N TYR A 4 -2.094 -3.539 -0.645 1.00 33.41 N ATOM 31 CA TYR A 4 -0.940 -4.172 -1.271 1.00 13.21 C ATOM 32 C TYR A 4 0.352 -3.768 -0.567 1.00 3.24 C ATOM 33 O TYR A 4 0.430 -2.704 0.047 1.00 61.41 O ATOM 34 CB TYR A 4 -0.866 -3.798 -2.752 1.00 34.45 C ATOM 35 CG TYR A 4 -1.016 -2.315 -3.010 1.00 61.53 C ATOM 36 CD1 TYR A 4 -2.272 -1.726 -3.087 1.00 23.54 C ATOM 37 CD2 TYR A 4 0.100 -1.502 -3.173 1.00 11.41 C ATOM 38 CE1 TYR A 4 -2.413 -0.372 -3.322 1.00 23.04 C ATOM 39 CE2 TYR A 4 -0.032 -0.147 -3.408 1.00 50.24 C ATOM 40 CZ TYR A 4 -1.290 0.414 -3.482 1.00 5.52 C ATOM 41 OH TYR A 4 -1.427 1.763 -3.715 1.00 3.32 O ATOM 0 H TYR A 4 -1.906 -2.617 -0.250 1.00 33.41 H new ATOM 0 HA TYR A 4 -1.058 -5.252 -1.182 1.00 13.21 H new ATOM 0 HB2 TYR A 4 0.089 -4.134 -3.156 1.00 34.45 H new ATOM 0 HB3 TYR A 4 -1.646 -4.333 -3.293 1.00 34.45 H new ATOM 0 HD1 TYR A 4 -3.153 -2.337 -2.961 1.00 23.54 H new ATOM 0 HD2 TYR A 4 1.087 -1.937 -3.115 1.00 11.41 H new ATOM 0 HE1 TYR A 4 -3.397 0.069 -3.380 1.00 23.04 H new ATOM 0 HE2 TYR A 4 0.846 0.470 -3.533 1.00 50.24 H new ATOM 0 HH TYR A 4 -0.541 2.171 -3.803 1.00 3.32 H new ATOM 51 N TRP A 5 1.362 -4.624 -0.662 1.00 62.10 N ATOM 52 CA TRP A 5 2.652 -4.358 -0.035 1.00 33.43 C ATOM 53 C TRP A 5 3.554 -3.555 -0.967 1.00 63.00 C ATOM 54 O TRP A 5 3.522 -3.733 -2.184 1.00 13.12 O ATOM 55 CB TRP A 5 3.335 -5.669 0.352 1.00 44.33 C ATOM 56 CG TRP A 5 4.809 -5.526 0.587 1.00 11.05 C ATOM 57 CD1 TRP A 5 5.815 -6.031 -0.187 1.00 42.31 C ATOM 58 CD2 TRP A 5 5.441 -4.832 1.668 1.00 13.34 C ATOM 59 NE1 TRP A 5 7.035 -5.693 0.349 1.00 13.33 N ATOM 60 CE2 TRP A 5 6.832 -4.956 1.485 1.00 63.52 C ATOM 61 CE3 TRP A 5 4.967 -4.116 2.770 1.00 33.03 C ATOM 62 CZ2 TRP A 5 7.751 -4.392 2.366 1.00 25.31 C ATOM 63 CZ3 TRP A 5 5.881 -3.556 3.643 1.00 32.01 C ATOM 64 CH2 TRP A 5 7.259 -3.696 3.437 1.00 64.23 C ATOM 0 H TRP A 5 1.313 -5.509 -1.167 1.00 62.10 H new ATOM 0 HA TRP A 5 2.476 -3.770 0.866 1.00 33.43 H new ATOM 0 HB2 TRP A 5 2.867 -6.061 1.255 1.00 44.33 H new ATOM 0 HB3 TRP A 5 3.170 -6.403 -0.437 1.00 44.33 H new ATOM 0 HD1 TRP A 5 5.673 -6.610 -1.087 1.00 42.31 H new ATOM 0 HE1 TRP A 5 7.944 -5.950 -0.037 1.00 13.33 H new ATOM 0 HE3 TRP A 5 3.906 -4.002 2.937 1.00 33.03 H new ATOM 0 HZ2 TRP A 5 8.814 -4.500 2.210 1.00 25.31 H new ATOM 0 HZ3 TRP A 5 5.526 -3.001 4.499 1.00 32.01 H new ATOM 0 HH2 TRP A 5 7.947 -3.246 4.137 1.00 64.23 H new ATOM 75 N THR A 6 4.361 -2.671 -0.387 1.00 53.44 N ATOM 76 CA THR A 6 5.271 -1.841 -1.165 1.00 3.41 C ATOM 77 C THR A 6 6.577 -1.606 -0.416 1.00 73.35 C ATOM 78 O THR A 6 6.614 -1.648 0.815 1.00 2.43 O ATOM 79 CB THR A 6 4.636 -0.481 -1.508 1.00 32.23 C ATOM 80 OG1 THR A 6 4.304 0.222 -0.306 1.00 24.43 O ATOM 81 CG2 THR A 6 3.387 -0.666 -2.356 1.00 75.52 C ATOM 0 H THR A 6 4.402 -2.512 0.620 1.00 53.44 H new ATOM 0 HA THR A 6 5.478 -2.380 -2.090 1.00 3.41 H new ATOM 0 HB THR A 6 5.360 0.100 -2.079 1.00 32.23 H new ATOM 0 HG1 THR A 6 4.570 1.161 -0.392 1.00 24.43 H new ATOM 0 HG21 THR A 6 2.956 0.308 -2.586 1.00 75.52 H new ATOM 0 HG22 THR A 6 3.649 -1.175 -3.284 1.00 75.52 H new ATOM 0 HG23 THR A 6 2.660 -1.264 -1.807 1.00 75.52 H new ATOM 89 N SER A 7 7.647 -1.356 -1.163 1.00 30.00 N ATOM 90 CA SER A 7 8.956 -1.115 -0.569 1.00 62.22 C ATOM 91 C SER A 7 9.041 0.294 0.008 1.00 51.05 C ATOM 92 O SER A 7 9.213 0.476 1.214 1.00 54.11 O ATOM 93 CB SER A 7 10.058 -1.319 -1.610 1.00 71.12 C ATOM 94 OG SER A 7 11.180 -0.500 -1.333 1.00 61.52 O ATOM 0 H SER A 7 7.633 -1.315 -2.182 1.00 30.00 H new ATOM 0 HA SER A 7 9.095 -1.830 0.242 1.00 62.22 H new ATOM 0 HB2 SER A 7 10.362 -2.366 -1.622 1.00 71.12 H new ATOM 0 HB3 SER A 7 9.672 -1.088 -2.603 1.00 71.12 H new ATOM 0 HG SER A 7 11.870 -0.650 -2.012 1.00 61.52 H new ATOM 100 N THR A 8 8.919 1.291 -0.862 1.00 33.23 N ATOM 101 CA THR A 8 8.982 2.685 -0.441 1.00 12.12 C ATOM 102 C THR A 8 7.768 3.062 0.399 1.00 40.21 C ATOM 103 O THR A 8 6.690 2.480 0.273 1.00 23.31 O ATOM 104 CB THR A 8 9.068 3.635 -1.652 1.00 4.21 C ATOM 105 OG1 THR A 8 7.918 3.467 -2.489 1.00 63.25 O ATOM 106 CG2 THR A 8 10.331 3.370 -2.457 1.00 13.54 C ATOM 0 H THR A 8 8.776 1.159 -1.863 1.00 33.23 H new ATOM 0 HA THR A 8 9.884 2.792 0.161 1.00 12.12 H new ATOM 0 HB THR A 8 9.100 4.660 -1.282 1.00 4.21 H new ATOM 0 HG1 THR A 8 7.979 4.075 -3.255 1.00 63.25 H new ATOM 0 HG21 THR A 8 10.371 4.052 -3.307 1.00 13.54 H new ATOM 0 HG22 THR A 8 11.205 3.527 -1.825 1.00 13.54 H new ATOM 0 HG23 THR A 8 10.324 2.341 -2.817 1.00 13.54 H new ATOM 114 N PRO A 9 7.942 4.059 1.279 1.00 72.42 N ATOM 115 CA PRO A 9 6.870 4.536 2.157 1.00 64.33 C ATOM 116 C PRO A 9 5.777 5.273 1.391 1.00 50.44 C ATOM 117 O PRO A 9 6.044 6.054 0.478 1.00 23.42 O ATOM 118 CB PRO A 9 7.592 5.492 3.112 1.00 12.55 C ATOM 119 CG PRO A 9 8.786 5.955 2.351 1.00 5.02 C ATOM 120 CD PRO A 9 9.199 4.798 1.484 1.00 41.03 C ATOM 0 HA PRO A 9 6.359 3.714 2.659 1.00 64.33 H new ATOM 0 HB2 PRO A 9 6.953 6.329 3.393 1.00 12.55 H new ATOM 0 HB3 PRO A 9 7.881 4.988 4.034 1.00 12.55 H new ATOM 0 HG2 PRO A 9 8.548 6.830 1.746 1.00 5.02 H new ATOM 0 HG3 PRO A 9 9.591 6.244 3.026 1.00 5.02 H new ATOM 0 HD2 PRO A 9 9.625 5.136 0.539 1.00 41.03 H new ATOM 0 HD3 PRO A 9 9.953 4.180 1.971 1.00 41.03 H new ATOM 128 N PRO A 10 4.515 5.020 1.769 1.00 74.41 N ATOM 129 CA PRO A 10 4.184 4.092 2.854 1.00 3.31 C ATOM 130 C PRO A 10 4.467 2.641 2.482 1.00 72.10 C ATOM 131 O PRO A 10 4.211 2.218 1.355 1.00 11.33 O ATOM 132 CB PRO A 10 2.683 4.309 3.061 1.00 21.03 C ATOM 133 CG PRO A 10 2.189 4.813 1.750 1.00 0.54 C ATOM 134 CD PRO A 10 3.314 5.621 1.166 1.00 72.30 C ATOM 0 HA PRO A 10 4.782 4.278 3.746 1.00 3.31 H new ATOM 0 HB2 PRO A 10 2.184 3.382 3.342 1.00 21.03 H new ATOM 0 HB3 PRO A 10 2.493 5.027 3.858 1.00 21.03 H new ATOM 0 HG2 PRO A 10 1.919 3.988 1.091 1.00 0.54 H new ATOM 0 HG3 PRO A 10 1.296 5.424 1.878 1.00 0.54 H new ATOM 0 HD2 PRO A 10 3.334 5.554 0.078 1.00 72.30 H new ATOM 0 HD3 PRO A 10 3.223 6.677 1.419 1.00 72.30 H new ATOM 142 N PHE A 11 4.996 1.882 3.435 1.00 73.23 N ATOM 143 CA PHE A 11 5.314 0.477 3.207 1.00 42.23 C ATOM 144 C PHE A 11 4.055 -0.317 2.867 1.00 30.54 C ATOM 145 O PHE A 11 4.120 -1.348 2.198 1.00 63.50 O ATOM 146 CB PHE A 11 5.990 -0.122 4.442 1.00 13.33 C ATOM 147 CG PHE A 11 7.084 0.740 5.004 1.00 13.03 C ATOM 148 CD1 PHE A 11 8.008 1.343 4.165 1.00 64.12 C ATOM 149 CD2 PHE A 11 7.188 0.948 6.369 1.00 71.24 C ATOM 150 CE1 PHE A 11 9.017 2.136 4.680 1.00 52.13 C ATOM 151 CE2 PHE A 11 8.194 1.741 6.890 1.00 30.33 C ATOM 152 CZ PHE A 11 9.109 2.337 6.044 1.00 53.12 C ATOM 0 H PHE A 11 5.214 2.216 4.374 1.00 73.23 H new ATOM 0 HA PHE A 11 6.000 0.418 2.362 1.00 42.23 H new ATOM 0 HB2 PHE A 11 5.238 -0.289 5.213 1.00 13.33 H new ATOM 0 HB3 PHE A 11 6.403 -1.097 4.183 1.00 13.33 H new ATOM 0 HD1 PHE A 11 7.939 1.192 3.098 1.00 64.12 H new ATOM 0 HD2 PHE A 11 6.475 0.485 7.035 1.00 71.24 H new ATOM 0 HE1 PHE A 11 9.733 2.598 4.016 1.00 52.13 H new ATOM 0 HE2 PHE A 11 8.264 1.894 7.957 1.00 30.33 H new ATOM 0 HZ PHE A 11 9.894 2.959 6.448 1.00 53.12 H new ATOM 162 N PHE A 12 2.911 0.171 3.334 1.00 15.25 N ATOM 163 CA PHE A 12 1.638 -0.492 3.081 1.00 55.21 C ATOM 164 C PHE A 12 0.581 0.512 2.629 1.00 40.30 C ATOM 165 O PHE A 12 0.358 1.533 3.280 1.00 43.13 O ATOM 166 CB PHE A 12 1.159 -1.220 4.340 1.00 20.13 C ATOM 167 CG PHE A 12 0.162 -2.308 4.059 1.00 70.24 C ATOM 168 CD1 PHE A 12 0.558 -3.492 3.459 1.00 62.10 C ATOM 169 CD2 PHE A 12 -1.172 -2.146 4.398 1.00 11.44 C ATOM 170 CE1 PHE A 12 -0.358 -4.494 3.201 1.00 22.32 C ATOM 171 CE2 PHE A 12 -2.093 -3.144 4.142 1.00 0.41 C ATOM 172 CZ PHE A 12 -1.685 -4.320 3.543 1.00 1.22 C ATOM 0 H PHE A 12 2.840 1.023 3.890 1.00 15.25 H new ATOM 0 HA PHE A 12 1.788 -1.219 2.283 1.00 55.21 H new ATOM 0 HB2 PHE A 12 2.020 -1.650 4.851 1.00 20.13 H new ATOM 0 HB3 PHE A 12 0.713 -0.496 5.021 1.00 20.13 H new ATOM 0 HD1 PHE A 12 1.594 -3.634 3.190 1.00 62.10 H new ATOM 0 HD2 PHE A 12 -1.496 -1.229 4.868 1.00 11.44 H new ATOM 0 HE1 PHE A 12 -0.037 -5.412 2.732 1.00 22.32 H new ATOM 0 HE2 PHE A 12 -3.130 -3.005 4.410 1.00 0.41 H new ATOM 0 HZ PHE A 12 -2.402 -5.102 3.342 1.00 1.22 H new ATOM 182 N THR A 13 -0.068 0.215 1.507 1.00 25.25 N ATOM 183 CA THR A 13 -1.098 1.091 0.965 1.00 53.51 C ATOM 184 C THR A 13 -2.408 0.339 0.764 1.00 13.33 C ATOM 185 O THR A 13 -2.411 -0.840 0.406 1.00 21.23 O ATOM 186 CB THR A 13 -0.663 1.709 -0.377 1.00 4.10 C ATOM 187 OG1 THR A 13 0.524 2.490 -0.194 1.00 52.13 O ATOM 188 CG2 THR A 13 -1.766 2.582 -0.955 1.00 43.31 C ATOM 0 H THR A 13 0.102 -0.626 0.956 1.00 25.25 H new ATOM 0 HA THR A 13 -1.247 1.890 1.692 1.00 53.51 H new ATOM 0 HB THR A 13 -0.461 0.898 -1.076 1.00 4.10 H new ATOM 0 HG1 THR A 13 0.796 2.878 -1.052 1.00 52.13 H new ATOM 0 HG21 THR A 13 -1.435 3.007 -1.902 1.00 43.31 H new ATOM 0 HG22 THR A 13 -2.659 1.979 -1.120 1.00 43.31 H new ATOM 0 HG23 THR A 13 -1.996 3.387 -0.257 1.00 43.31 H new ATOM 196 N CYS A 14 -3.522 1.026 0.994 1.00 32.43 N ATOM 197 CA CYS A 14 -4.840 0.424 0.836 1.00 44.44 C ATOM 198 C CYS A 14 -5.666 1.182 -0.198 1.00 61.11 C ATOM 199 O CYS A 14 -5.294 2.276 -0.626 1.00 61.21 O ATOM 200 CB CYS A 14 -5.577 0.403 2.178 1.00 4.42 C ATOM 201 SG CYS A 14 -4.936 -0.827 3.359 1.00 25.40 S ATOM 0 H CYS A 14 -3.538 2.002 1.291 1.00 32.43 H new ATOM 0 HA CYS A 14 -4.705 -0.599 0.486 1.00 44.44 H new ATOM 0 HB2 CYS A 14 -5.514 1.393 2.630 1.00 4.42 H new ATOM 0 HB3 CYS A 14 -6.633 0.202 1.997 1.00 4.42 H new ATOM 206 N THR A 15 -6.789 0.594 -0.598 1.00 65.12 N ATOM 207 CA THR A 15 -7.668 1.213 -1.583 1.00 25.23 C ATOM 208 C THR A 15 -9.089 1.341 -1.048 1.00 72.50 C ATOM 209 O THR A 15 -9.528 0.573 -0.192 1.00 44.32 O ATOM 210 CB THR A 15 -7.696 0.407 -2.896 1.00 64.43 C ATOM 211 OG1 THR A 15 -8.165 -0.922 -2.644 1.00 72.15 O ATOM 212 CG2 THR A 15 -6.312 0.351 -3.525 1.00 14.25 C ATOM 0 H THR A 15 -7.112 -0.311 -0.255 1.00 65.12 H new ATOM 0 HA THR A 15 -7.268 2.207 -1.784 1.00 25.23 H new ATOM 0 HB THR A 15 -8.373 0.906 -3.589 1.00 64.43 H new ATOM 0 HG1 THR A 15 -7.439 -1.458 -2.262 1.00 72.15 H new ATOM 0 HG21 THR A 15 -6.356 -0.223 -4.451 1.00 14.25 H new ATOM 0 HG22 THR A 15 -5.969 1.363 -3.741 1.00 14.25 H new ATOM 0 HG23 THR A 15 -5.617 -0.127 -2.834 1.00 14.25 H new ATOM 220 N PRO A 16 -9.828 2.334 -1.563 1.00 35.42 N ATOM 221 CA PRO A 16 -11.213 2.586 -1.152 1.00 11.01 C ATOM 222 C PRO A 16 -12.166 1.497 -1.631 1.00 63.14 C ATOM 223 O PRO A 16 -13.283 1.372 -1.128 1.00 44.04 O ATOM 224 CB PRO A 16 -11.546 3.920 -1.824 1.00 24.55 C ATOM 225 CG PRO A 16 -10.634 3.990 -3.000 1.00 42.11 C ATOM 226 CD PRO A 16 -9.370 3.289 -2.586 1.00 4.24 C ATOM 0 HA PRO A 16 -11.320 2.601 -0.067 1.00 11.01 H new ATOM 0 HB2 PRO A 16 -12.591 3.959 -2.131 1.00 24.55 H new ATOM 0 HB3 PRO A 16 -11.382 4.757 -1.145 1.00 24.55 H new ATOM 0 HG2 PRO A 16 -11.081 3.508 -3.870 1.00 42.11 H new ATOM 0 HG3 PRO A 16 -10.433 5.025 -3.277 1.00 42.11 H new ATOM 0 HD2 PRO A 16 -8.898 2.781 -3.427 1.00 4.24 H new ATOM 0 HD3 PRO A 16 -8.636 3.988 -2.184 1.00 4.24 H new ATOM 234 N ASP A 17 -11.719 0.711 -2.604 1.00 73.12 N ATOM 235 CA ASP A 17 -12.532 -0.370 -3.149 1.00 52.22 C ATOM 236 C ASP A 17 -12.697 -1.493 -2.130 1.00 44.23 C ATOM 237 O ASP A 17 -13.796 -2.017 -1.941 1.00 32.40 O ATOM 238 CB ASP A 17 -11.901 -0.916 -4.430 1.00 20.24 C ATOM 239 CG ASP A 17 -12.807 -1.894 -5.151 1.00 43.31 C ATOM 240 OD1 ASP A 17 -13.604 -1.448 -6.003 1.00 4.04 O ATOM 241 OD2 ASP A 17 -12.721 -3.107 -4.862 1.00 34.35 O ATOM 0 H ASP A 17 -10.798 0.802 -3.032 1.00 73.12 H new ATOM 0 HA ASP A 17 -13.518 0.033 -3.382 1.00 52.22 H new ATOM 0 HB2 ASP A 17 -11.663 -0.087 -5.096 1.00 20.24 H new ATOM 0 HB3 ASP A 17 -10.960 -1.409 -4.186 1.00 20.24 H new