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= -1.33 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.129 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= -0.203 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.589 -1.999 -1.583 1.00 13.00 N ATOM 2 CA GLY A 1 -11.535 -2.780 -0.361 1.00 45.03 C ATOM 3 C GLY A 1 -10.399 -3.784 -0.365 1.00 42.44 C ATOM 4 O GLY A 1 -10.603 -4.965 -0.079 1.00 54.10 O ATOM 0 H2 GLY A 1 -12.382 -1.328 -1.531 1.00 13.00 H new ATOM 0 HA2 GLY A 1 -11.420 -2.109 0.491 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -12.480 -3.306 -0.227 1.00 45.03 H new ATOM 8 N ASP A 2 -9.199 -3.316 -0.690 1.00 12.01 N ATOM 9 CA ASP A 2 -8.026 -4.181 -0.731 1.00 52.42 C ATOM 10 C ASP A 2 -6.745 -3.368 -0.580 1.00 25.15 C ATOM 11 O ASP A 2 -6.716 -2.174 -0.882 1.00 62.13 O ATOM 12 CB ASP A 2 -7.993 -4.970 -2.041 1.00 2.11 C ATOM 13 CG ASP A 2 -8.139 -4.078 -3.258 1.00 34.23 C ATOM 14 OD1 ASP A 2 -9.290 -3.784 -3.645 1.00 40.31 O ATOM 15 OD2 ASP A 2 -7.103 -3.672 -3.823 1.00 31.33 O ATOM 0 H ASP A 2 -9.013 -2.342 -0.929 1.00 12.01 H new ATOM 0 HA ASP A 2 -8.091 -4.880 0.103 1.00 52.42 H new ATOM 0 HB2 ASP A 2 -7.054 -5.519 -2.107 1.00 2.11 H new ATOM 0 HB3 ASP A 2 -8.795 -5.709 -2.037 1.00 2.11 H new ATOM 20 N CYS A 3 -5.687 -4.020 -0.111 1.00 65.12 N ATOM 21 CA CYS A 3 -4.402 -3.358 0.082 1.00 75.43 C ATOM 22 C CYS A 3 -3.281 -4.135 -0.601 1.00 12.55 C ATOM 23 O CYS A 3 -3.488 -5.251 -1.080 1.00 31.13 O ATOM 24 CB CYS A 3 -4.100 -3.211 1.575 1.00 43.35 C ATOM 25 SG CYS A 3 -5.493 -2.567 2.557 1.00 2.43 S ATOM 0 H CYS A 3 -5.694 -5.008 0.143 1.00 65.12 H new ATOM 0 HA CYS A 3 -4.460 -2.368 -0.370 1.00 75.43 H new ATOM 0 HB2 CYS A 3 -3.808 -4.183 1.973 1.00 43.35 H new ATOM 0 HB3 CYS A 3 -3.245 -2.546 1.698 1.00 43.35 H new ATOM 30 N TYR A 4 -2.096 -3.539 -0.643 1.00 64.52 N ATOM 31 CA TYR A 4 -0.942 -4.173 -1.269 1.00 73.03 C ATOM 32 C TYR A 4 0.350 -3.770 -0.566 1.00 32.54 C ATOM 33 O TYR A 4 0.429 -2.705 0.048 1.00 61.33 O ATOM 34 CB TYR A 4 -0.869 -3.798 -2.750 1.00 20.00 C ATOM 35 CG TYR A 4 -1.019 -2.316 -3.007 1.00 21.10 C ATOM 36 CD1 TYR A 4 -2.275 -1.727 -3.084 1.00 51.30 C ATOM 37 CD2 TYR A 4 0.096 -1.504 -3.175 1.00 63.42 C ATOM 38 CE1 TYR A 4 -2.416 -0.374 -3.319 1.00 14.13 C ATOM 39 CE2 TYR A 4 -0.036 -0.148 -3.410 1.00 63.15 C ATOM 40 CZ TYR A 4 -1.294 0.412 -3.481 1.00 52.35 C ATOM 41 OH TYR A 4 -1.430 1.761 -3.716 1.00 21.13 O ATOM 0 H TYR A 4 -1.908 -2.616 -0.251 1.00 64.52 H new ATOM 0 HA TYR A 4 -1.060 -5.253 -1.180 1.00 73.03 H new ATOM 0 HB2 TYR A 4 0.086 -4.134 -3.155 1.00 20.00 H new ATOM 0 HB3 TYR A 4 -1.650 -4.333 -3.291 1.00 20.00 H new ATOM 0 HD1 TYR A 4 -3.156 -2.338 -2.958 1.00 51.30 H new ATOM 0 HD2 TYR A 4 1.083 -1.940 -3.121 1.00 63.42 H new ATOM 0 HE1 TYR A 4 -3.400 0.067 -3.376 1.00 14.13 H new ATOM 0 HE2 TYR A 4 0.841 0.469 -3.537 1.00 63.15 H new ATOM 0 HH TYR A 4 -0.543 2.169 -3.805 1.00 21.13 H new ATOM 51 N TRP A 5 1.360 -4.625 -0.663 1.00 65.52 N ATOM 52 CA TRP A 5 2.651 -4.358 -0.037 1.00 41.50 C ATOM 53 C TRP A 5 3.552 -3.556 -0.969 1.00 32.21 C ATOM 54 O TRP A 5 3.518 -3.732 -2.187 1.00 63.10 O ATOM 55 CB TRP A 5 3.336 -5.671 0.348 1.00 53.23 C ATOM 56 CG TRP A 5 4.809 -5.527 0.580 1.00 21.14 C ATOM 57 CD1 TRP A 5 5.815 -6.031 -0.194 1.00 14.32 C ATOM 58 CD2 TRP A 5 5.443 -4.833 1.661 1.00 53.32 C ATOM 59 NE1 TRP A 5 7.035 -5.692 0.339 1.00 1.52 N ATOM 60 CE2 TRP A 5 6.834 -4.957 1.478 1.00 11.43 C ATOM 61 CE3 TRP A 5 4.970 -4.118 2.764 1.00 62.41 C ATOM 62 CZ2 TRP A 5 7.754 -4.393 2.357 1.00 43.21 C ATOM 63 CZ3 TRP A 5 5.885 -3.559 3.637 1.00 55.31 C ATOM 64 CH2 TRP A 5 7.263 -3.699 3.430 1.00 11.05 C ATOM 0 H TRP A 5 1.311 -5.509 -1.169 1.00 65.52 H new ATOM 0 HA TRP A 5 2.475 -3.770 0.864 1.00 41.50 H new ATOM 0 HB2 TRP A 5 2.870 -6.064 1.252 1.00 53.23 H new ATOM 0 HB3 TRP A 5 3.170 -6.404 -0.441 1.00 53.23 H new ATOM 0 HD1 TRP A 5 5.672 -6.611 -1.094 1.00 14.32 H new ATOM 0 HE1 TRP A 5 7.943 -5.946 -0.050 1.00 1.52 H new ATOM 0 HE3 TRP A 5 3.909 -4.004 2.932 1.00 62.41 H new ATOM 0 HZ2 TRP A 5 8.817 -4.499 2.198 1.00 43.21 H new ATOM 0 HZ3 TRP A 5 5.531 -3.005 4.494 1.00 55.31 H new ATOM 0 HH2 TRP A 5 7.952 -3.251 4.131 1.00 11.05 H new ATOM 75 N THR A 6 4.358 -2.671 -0.389 1.00 62.14 N ATOM 76 CA THR A 6 5.268 -1.840 -1.168 1.00 54.30 C ATOM 77 C THR A 6 6.575 -1.605 -0.419 1.00 55.32 C ATOM 78 O THR A 6 6.614 -1.650 0.810 1.00 41.12 O ATOM 79 CB THR A 6 4.632 -0.479 -1.509 1.00 52.20 C ATOM 80 OG1 THR A 6 4.302 0.222 -0.305 1.00 32.40 O ATOM 81 CG2 THR A 6 3.380 -0.663 -2.355 1.00 63.31 C ATOM 0 H THR A 6 4.399 -2.512 0.618 1.00 62.14 H new ATOM 0 HA THR A 6 5.475 -2.378 -2.093 1.00 54.30 H new ATOM 0 HB THR A 6 5.355 0.102 -2.081 1.00 52.20 H new ATOM 0 HG1 THR A 6 4.579 1.159 -0.385 1.00 32.40 H new ATOM 0 HG21 THR A 6 2.949 0.312 -2.583 1.00 63.31 H new ATOM 0 HG22 THR A 6 3.640 -1.171 -3.284 1.00 63.31 H new ATOM 0 HG23 THR A 6 2.654 -1.261 -1.805 1.00 63.31 H new ATOM 89 N SER A 7 7.642 -1.352 -1.169 1.00 21.50 N ATOM 90 CA SER A 7 8.953 -1.112 -0.576 1.00 74.42 C ATOM 91 C SER A 7 9.038 0.297 0.003 1.00 42.33 C ATOM 92 O SER A 7 9.210 0.477 1.209 1.00 1.12 O ATOM 93 CB SER A 7 10.054 -1.314 -1.620 1.00 75.43 C ATOM 94 OG SER A 7 11.272 -1.700 -1.007 1.00 32.53 O ATOM 0 H SER A 7 7.625 -1.308 -2.188 1.00 21.50 H new ATOM 0 HA SER A 7 9.094 -1.828 0.234 1.00 74.42 H new ATOM 0 HB2 SER A 7 9.746 -2.076 -2.336 1.00 75.43 H new ATOM 0 HB3 SER A 7 10.202 -0.391 -2.181 1.00 75.43 H new ATOM 0 HG SER A 7 11.959 -1.825 -1.695 1.00 32.53 H new ATOM 100 N THR A 8 8.915 1.296 -0.866 1.00 41.03 N ATOM 101 CA THR A 8 8.978 2.689 -0.443 1.00 3.43 C ATOM 102 C THR A 8 7.765 3.064 0.399 1.00 71.13 C ATOM 103 O THR A 8 6.688 2.482 0.272 1.00 71.14 O ATOM 104 CB THR A 8 9.064 3.639 -1.652 1.00 13.11 C ATOM 105 OG1 THR A 8 7.913 3.473 -2.489 1.00 41.24 O ATOM 106 CG2 THR A 8 10.326 3.377 -2.460 1.00 51.21 C ATOM 0 H THR A 8 8.771 1.166 -1.867 1.00 41.03 H new ATOM 0 HA THR A 8 9.880 2.796 0.159 1.00 3.43 H new ATOM 0 HB THR A 8 9.097 4.662 -1.279 1.00 13.11 H new ATOM 0 HG1 THR A 8 7.975 4.082 -3.254 1.00 41.24 H new ATOM 0 HG21 THR A 8 10.363 4.061 -3.308 1.00 51.21 H new ATOM 0 HG22 THR A 8 11.201 3.533 -1.829 1.00 51.21 H new ATOM 0 HG23 THR A 8 10.319 2.349 -2.822 1.00 51.21 H new ATOM 114 N PRO A 9 7.940 4.059 1.280 1.00 75.53 N ATOM 115 CA PRO A 9 6.868 4.535 2.160 1.00 23.32 C ATOM 116 C PRO A 9 5.774 5.272 1.395 1.00 70.52 C ATOM 117 O PRO A 9 6.041 6.056 0.483 1.00 44.22 O ATOM 118 CB PRO A 9 7.591 5.491 3.114 1.00 55.43 C ATOM 119 CG PRO A 9 8.784 5.955 2.353 1.00 22.01 C ATOM 120 CD PRO A 9 9.197 4.799 1.485 1.00 4.00 C ATOM 0 HA PRO A 9 6.358 3.713 2.663 1.00 23.32 H new ATOM 0 HB2 PRO A 9 6.952 6.327 3.396 1.00 55.43 H new ATOM 0 HB3 PRO A 9 7.881 4.986 4.036 1.00 55.43 H new ATOM 0 HG2 PRO A 9 8.545 6.831 1.749 1.00 22.01 H new ATOM 0 HG3 PRO A 9 9.590 6.243 3.028 1.00 22.01 H new ATOM 0 HD2 PRO A 9 9.622 5.138 0.540 1.00 4.00 H new ATOM 0 HD3 PRO A 9 9.952 4.181 1.971 1.00 4.00 H new ATOM 128 N PRO A 10 4.513 5.020 1.775 1.00 4.22 N ATOM 129 CA PRO A 10 4.184 4.090 2.859 1.00 2.20 C ATOM 130 C PRO A 10 4.466 2.639 2.485 1.00 14.15 C ATOM 131 O PRO A 10 4.209 2.217 1.356 1.00 54.24 O ATOM 132 CB PRO A 10 2.682 4.306 3.068 1.00 21.11 C ATOM 133 CG PRO A 10 2.187 4.811 1.757 1.00 32.22 C ATOM 134 CD PRO A 10 3.311 5.622 1.173 1.00 50.41 C ATOM 0 HA PRO A 10 4.784 4.275 3.750 1.00 2.20 H new ATOM 0 HB2 PRO A 10 2.184 3.378 3.349 1.00 21.11 H new ATOM 0 HB3 PRO A 10 2.492 5.024 3.866 1.00 21.11 H new ATOM 0 HG2 PRO A 10 1.918 3.986 1.098 1.00 32.22 H new ATOM 0 HG3 PRO A 10 1.293 5.420 1.886 1.00 32.22 H new ATOM 0 HD2 PRO A 10 3.331 5.557 0.085 1.00 50.41 H new ATOM 0 HD3 PRO A 10 3.220 6.678 1.428 1.00 50.41 H new ATOM 142 N PHE A 11 4.996 1.879 3.436 1.00 70.25 N ATOM 143 CA PHE A 11 5.314 0.475 3.206 1.00 60.24 C ATOM 144 C PHE A 11 4.056 -0.319 2.867 1.00 15.22 C ATOM 145 O PHE A 11 4.121 -1.350 2.197 1.00 51.23 O ATOM 146 CB PHE A 11 5.992 -0.126 4.439 1.00 33.30 C ATOM 147 CG PHE A 11 7.087 0.737 5.001 1.00 42.23 C ATOM 148 CD1 PHE A 11 8.011 1.341 4.163 1.00 54.33 C ATOM 149 CD2 PHE A 11 7.191 0.943 6.367 1.00 74.51 C ATOM 150 CE1 PHE A 11 9.018 2.134 4.678 1.00 42.53 C ATOM 151 CE2 PHE A 11 8.198 1.736 6.887 1.00 51.43 C ATOM 152 CZ PHE A 11 9.111 2.333 6.041 1.00 44.15 C ATOM 0 H PHE A 11 5.215 2.212 4.375 1.00 70.25 H new ATOM 0 HA PHE A 11 5.998 0.418 2.360 1.00 60.24 H new ATOM 0 HB2 PHE A 11 5.241 -0.295 5.211 1.00 33.30 H new ATOM 0 HB3 PHE A 11 6.406 -1.100 4.178 1.00 33.30 H new ATOM 0 HD1 PHE A 11 7.943 1.190 3.096 1.00 54.33 H new ATOM 0 HD2 PHE A 11 6.478 0.479 7.033 1.00 74.51 H new ATOM 0 HE1 PHE A 11 9.733 2.598 4.014 1.00 42.53 H new ATOM 0 HE2 PHE A 11 8.270 1.888 7.954 1.00 51.43 H new ATOM 0 HZ PHE A 11 9.897 2.955 6.445 1.00 44.15 H new ATOM 162 N PHE A 12 2.912 0.169 3.334 1.00 75.33 N ATOM 163 CA PHE A 12 1.637 -0.494 3.083 1.00 4.04 C ATOM 164 C PHE A 12 0.581 0.509 2.630 1.00 33.21 C ATOM 165 O PHE A 12 0.357 1.530 3.284 1.00 40.54 O ATOM 166 CB PHE A 12 1.161 -1.222 4.341 1.00 51.52 C ATOM 167 CG PHE A 12 0.182 -2.327 4.060 1.00 14.21 C ATOM 168 CD1 PHE A 12 0.601 -3.509 3.473 1.00 2.24 C ATOM 169 CD2 PHE A 12 -1.158 -2.182 4.381 1.00 71.32 C ATOM 170 CE1 PHE A 12 -0.296 -4.528 3.213 1.00 34.21 C ATOM 171 CE2 PHE A 12 -2.061 -3.196 4.124 1.00 4.21 C ATOM 172 CZ PHE A 12 -1.629 -4.370 3.538 1.00 1.22 C ATOM 0 H PHE A 12 2.841 1.022 3.889 1.00 75.33 H new ATOM 0 HA PHE A 12 1.785 -1.222 2.285 1.00 4.04 H new ATOM 0 HB2 PHE A 12 2.025 -1.636 4.860 1.00 51.52 H new ATOM 0 HB3 PHE A 12 0.699 -0.501 5.016 1.00 51.52 H new ATOM 0 HD1 PHE A 12 1.642 -3.636 3.215 1.00 2.24 H new ATOM 0 HD2 PHE A 12 -1.501 -1.265 4.838 1.00 71.32 H new ATOM 0 HE1 PHE A 12 0.045 -5.446 2.757 1.00 34.21 H new ATOM 0 HE2 PHE A 12 -3.103 -3.071 4.381 1.00 4.21 H new ATOM 0 HZ PHE A 12 -2.333 -5.163 3.334 1.00 1.22 H new ATOM 182 N THR A 13 -0.065 0.215 1.506 1.00 51.02 N ATOM 183 CA THR A 13 -1.096 1.090 0.965 1.00 73.11 C ATOM 184 C THR A 13 -2.407 0.338 0.765 1.00 33.25 C ATOM 185 O THR A 13 -2.409 -0.839 0.408 1.00 53.54 O ATOM 186 CB THR A 13 -0.660 1.707 -0.378 1.00 53.15 C ATOM 187 OG1 THR A 13 0.527 2.487 -0.197 1.00 71.13 O ATOM 188 CG2 THR A 13 -1.764 2.582 -0.955 1.00 44.44 C ATOM 0 H THR A 13 0.109 -0.624 0.952 1.00 51.02 H new ATOM 0 HA THR A 13 -1.247 1.888 1.692 1.00 73.11 H new ATOM 0 HB THR A 13 -0.458 0.895 -1.077 1.00 53.15 H new ATOM 0 HG1 THR A 13 0.798 2.874 -1.056 1.00 71.13 H new ATOM 0 HG21 THR A 13 -1.434 3.007 -1.903 1.00 44.44 H new ATOM 0 HG22 THR A 13 -2.657 1.980 -1.119 1.00 44.44 H new ATOM 0 HG23 THR A 13 -1.993 3.387 -0.257 1.00 44.44 H new ATOM 196 N CYS A 14 -3.520 1.027 0.996 1.00 1.12 N ATOM 197 CA CYS A 14 -4.838 0.425 0.841 1.00 11.51 C ATOM 198 C CYS A 14 -5.664 1.185 -0.194 1.00 41.35 C ATOM 199 O CYS A 14 -5.298 2.282 -0.614 1.00 74.33 O ATOM 200 CB CYS A 14 -5.574 0.405 2.182 1.00 3.13 C ATOM 201 SG CYS A 14 -4.929 -0.821 3.365 1.00 31.44 S ATOM 0 H CYS A 14 -3.535 2.003 1.291 1.00 1.12 H new ATOM 0 HA CYS A 14 -4.704 -0.599 0.493 1.00 11.51 H new ATOM 0 HB2 CYS A 14 -5.514 1.396 2.632 1.00 3.13 H new ATOM 0 HB3 CYS A 14 -6.629 0.200 2.002 1.00 3.13 H new ATOM 206 N THR A 15 -6.782 0.591 -0.601 1.00 40.22 N ATOM 207 CA THR A 15 -7.661 1.210 -1.586 1.00 2.40 C ATOM 208 C THR A 15 -9.082 1.338 -1.051 1.00 15.13 C ATOM 209 O THR A 15 -9.521 0.570 -0.194 1.00 1.20 O ATOM 210 CB THR A 15 -7.689 0.403 -2.898 1.00 74.34 C ATOM 211 OG1 THR A 15 -8.159 -0.926 -2.647 1.00 63.43 O ATOM 212 CG2 THR A 15 -6.305 0.347 -3.529 1.00 54.23 C ATOM 0 H THR A 15 -7.100 -0.318 -0.264 1.00 40.22 H new ATOM 0 HA THR A 15 -7.261 2.204 -1.787 1.00 2.40 H new ATOM 0 HB THR A 15 -8.367 0.902 -3.591 1.00 74.34 H new ATOM 0 HG1 THR A 15 -7.494 -1.414 -2.118 1.00 63.43 H new ATOM 0 HG21 THR A 15 -6.350 -0.228 -4.454 1.00 54.23 H new ATOM 0 HG22 THR A 15 -5.963 1.359 -3.747 1.00 54.23 H new ATOM 0 HG23 THR A 15 -5.609 -0.130 -2.839 1.00 54.23 H new ATOM 220 N PRO A 16 -9.822 2.331 -1.567 1.00 70.43 N ATOM 221 CA PRO A 16 -11.206 2.583 -1.156 1.00 13.11 C ATOM 222 C PRO A 16 -12.160 1.493 -1.633 1.00 52.31 C ATOM 223 O PRO A 16 -13.274 1.365 -1.127 1.00 53.25 O ATOM 224 CB PRO A 16 -11.539 3.917 -1.829 1.00 54.05 C ATOM 225 CG PRO A 16 -10.628 3.986 -3.005 1.00 21.34 C ATOM 226 CD PRO A 16 -9.364 3.285 -2.591 1.00 31.40 C ATOM 0 HA PRO A 16 -11.312 2.599 -0.071 1.00 13.11 H new ATOM 0 HB2 PRO A 16 -12.584 3.956 -2.135 1.00 54.05 H new ATOM 0 HB3 PRO A 16 -11.374 4.754 -1.151 1.00 54.05 H new ATOM 0 HG2 PRO A 16 -11.075 3.503 -3.874 1.00 21.34 H new ATOM 0 HG3 PRO A 16 -10.427 5.021 -3.283 1.00 21.34 H new ATOM 0 HD2 PRO A 16 -8.893 2.776 -3.432 1.00 31.40 H new ATOM 0 HD3 PRO A 16 -8.630 3.984 -2.189 1.00 31.40 H new ATOM 234 N ASP A 17 -11.715 0.711 -2.610 1.00 23.44 N ATOM 235 CA ASP A 17 -12.529 -0.370 -3.155 1.00 1.14 C ATOM 236 C ASP A 17 -12.695 -1.492 -2.136 1.00 42.13 C ATOM 237 O ASP A 17 -13.797 -2.007 -1.940 1.00 21.23 O ATOM 238 CB ASP A 17 -11.896 -0.917 -4.436 1.00 33.02 C ATOM 239 CG ASP A 17 -12.141 -0.019 -5.632 1.00 13.44 C ATOM 240 OD1 ASP A 17 -13.321 0.250 -5.940 1.00 43.01 O ATOM 241 OD2 ASP A 17 -11.153 0.414 -6.262 1.00 12.05 O ATOM 0 H ASP A 17 -10.795 0.805 -3.041 1.00 23.44 H new ATOM 0 HA ASP A 17 -13.515 0.033 -3.389 1.00 1.14 H new ATOM 0 HB2 ASP A 17 -10.823 -1.033 -4.286 1.00 33.02 H new ATOM 0 HB3 ASP A 17 -12.298 -1.909 -4.642 1.00 33.02 H new