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= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.37 USER MOD Single : A 6 THR OG1 : rot 135:sc= 0.131 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= -0.139 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.588 -1.985 -1.551 1.00 62.44 N ATOM 2 CA GLY A 1 -11.519 -2.761 -0.327 1.00 41.23 C ATOM 3 C GLY A 1 -10.385 -3.767 -0.340 1.00 33.53 C ATOM 4 O GLY A 1 -10.583 -4.939 -0.024 1.00 44.30 O ATOM 0 H2 GLY A 1 -12.379 -1.313 -1.492 1.00 62.44 H new ATOM 0 HA2 GLY A 1 -11.392 -2.087 0.520 1.00 41.23 H new ATOM 0 HA3 GLY A 1 -12.463 -3.285 -0.179 1.00 41.23 H new ATOM 8 N ASP A 2 -9.194 -3.307 -0.709 1.00 1.44 N ATOM 9 CA ASP A 2 -8.024 -4.175 -0.765 1.00 65.42 C ATOM 10 C ASP A 2 -6.739 -3.367 -0.603 1.00 54.24 C ATOM 11 O ASP A 2 -6.704 -2.172 -0.899 1.00 10.52 O ATOM 12 CB ASP A 2 -7.994 -4.945 -2.086 1.00 72.43 C ATOM 13 CG ASP A 2 -8.822 -6.213 -2.036 1.00 71.32 C ATOM 14 OD1 ASP A 2 -8.757 -6.924 -1.011 1.00 63.21 O ATOM 15 OD2 ASP A 2 -9.536 -6.496 -3.022 1.00 65.43 O ATOM 0 H ASP A 2 -9.014 -2.338 -0.974 1.00 1.44 H new ATOM 0 HA ASP A 2 -8.091 -4.886 0.058 1.00 65.42 H new ATOM 0 HB2 ASP A 2 -8.365 -4.304 -2.885 1.00 72.43 H new ATOM 0 HB3 ASP A 2 -6.963 -5.198 -2.333 1.00 72.43 H new ATOM 20 N CYS A 3 -5.687 -4.026 -0.130 1.00 12.23 N ATOM 21 CA CYS A 3 -4.401 -3.370 0.072 1.00 30.02 C ATOM 22 C CYS A 3 -3.279 -4.151 -0.607 1.00 32.43 C ATOM 23 O CYS A 3 -3.487 -5.263 -1.091 1.00 52.55 O ATOM 24 CB CYS A 3 -4.106 -3.229 1.567 1.00 73.03 C ATOM 25 SG CYS A 3 -5.503 -2.582 2.542 1.00 43.01 S ATOM 0 H CYS A 3 -5.700 -5.015 0.121 1.00 12.23 H new ATOM 0 HA CYS A 3 -4.453 -2.378 -0.377 1.00 30.02 H new ATOM 0 HB2 CYS A 3 -3.820 -4.203 1.964 1.00 73.03 H new ATOM 0 HB3 CYS A 3 -3.249 -2.568 1.697 1.00 73.03 H new ATOM 30 N TYR A 4 -2.091 -3.558 -0.639 1.00 4.34 N ATOM 31 CA TYR A 4 -0.936 -4.197 -1.260 1.00 33.02 C ATOM 32 C TYR A 4 0.356 -3.787 -0.559 1.00 45.23 C ATOM 33 O TYR A 4 0.432 -2.722 0.054 1.00 51.24 O ATOM 34 CB TYR A 4 -0.862 -3.830 -2.744 1.00 25.10 C ATOM 35 CG TYR A 4 -1.011 -2.350 -3.010 1.00 31.23 C ATOM 36 CD1 TYR A 4 -2.267 -1.761 -3.092 1.00 42.34 C ATOM 37 CD2 TYR A 4 0.104 -1.539 -3.182 1.00 71.41 C ATOM 38 CE1 TYR A 4 -2.408 -0.409 -3.336 1.00 11.51 C ATOM 39 CE2 TYR A 4 -0.027 -0.185 -3.425 1.00 52.33 C ATOM 40 CZ TYR A 4 -1.285 0.374 -3.501 1.00 33.11 C ATOM 41 OH TYR A 4 -1.421 1.722 -3.745 1.00 31.10 O ATOM 0 H TYR A 4 -1.902 -2.637 -0.243 1.00 4.34 H new ATOM 0 HA TYR A 4 -1.054 -5.276 -1.164 1.00 33.02 H new ATOM 0 HB2 TYR A 4 0.093 -4.168 -3.146 1.00 25.10 H new ATOM 0 HB3 TYR A 4 -1.643 -4.368 -3.282 1.00 25.10 H new ATOM 0 HD1 TYR A 4 -3.149 -2.371 -2.963 1.00 42.34 H new ATOM 0 HD2 TYR A 4 1.091 -1.975 -3.125 1.00 71.41 H new ATOM 0 HE1 TYR A 4 -3.392 0.032 -3.397 1.00 11.51 H new ATOM 0 HE2 TYR A 4 0.850 0.431 -3.555 1.00 52.33 H new ATOM 0 HH TYR A 4 -0.534 2.129 -3.836 1.00 31.10 H new ATOM 51 N TRP A 5 1.369 -4.640 -0.655 1.00 12.54 N ATOM 52 CA TRP A 5 2.659 -4.368 -0.031 1.00 12.14 C ATOM 53 C TRP A 5 3.556 -3.561 -0.963 1.00 14.35 C ATOM 54 O TRP A 5 3.522 -3.739 -2.182 1.00 21.22 O ATOM 55 CB TRP A 5 3.349 -5.678 0.353 1.00 54.43 C ATOM 56 CG TRP A 5 4.823 -5.528 0.584 1.00 13.40 C ATOM 57 CD1 TRP A 5 5.829 -6.028 -0.193 1.00 54.15 C ATOM 58 CD2 TRP A 5 5.454 -4.832 1.664 1.00 52.20 C ATOM 59 NE1 TRP A 5 7.047 -5.685 0.341 1.00 3.13 N ATOM 60 CE2 TRP A 5 6.845 -4.951 1.479 1.00 13.04 C ATOM 61 CE3 TRP A 5 4.980 -4.120 2.768 1.00 34.54 C ATOM 62 CZ2 TRP A 5 7.764 -4.384 2.358 1.00 53.35 C ATOM 63 CZ3 TRP A 5 5.893 -3.558 3.640 1.00 34.41 C ATOM 64 CH2 TRP A 5 7.272 -3.691 3.430 1.00 64.12 C ATOM 0 H TRP A 5 1.322 -5.526 -1.159 1.00 12.54 H new ATOM 0 HA TRP A 5 2.482 -3.781 0.870 1.00 12.14 H new ATOM 0 HB2 TRP A 5 2.885 -6.073 1.257 1.00 54.43 H new ATOM 0 HB3 TRP A 5 3.185 -6.412 -0.436 1.00 54.43 H new ATOM 0 HD1 TRP A 5 5.688 -6.607 -1.094 1.00 54.15 H new ATOM 0 HE1 TRP A 5 7.956 -5.937 -0.048 1.00 3.13 H new ATOM 0 HE3 TRP A 5 3.919 -4.011 2.937 1.00 34.54 H new ATOM 0 HZ2 TRP A 5 8.827 -4.488 2.199 1.00 53.35 H new ATOM 0 HZ3 TRP A 5 5.538 -3.007 4.498 1.00 34.41 H new ATOM 0 HH2 TRP A 5 7.960 -3.238 4.128 1.00 64.12 H new ATOM 75 N THR A 6 4.358 -2.673 -0.384 1.00 0.41 N ATOM 76 CA THR A 6 5.263 -1.839 -1.164 1.00 61.42 C ATOM 77 C THR A 6 6.571 -1.599 -0.417 1.00 40.40 C ATOM 78 O THR A 6 6.612 -1.644 0.812 1.00 33.42 O ATOM 79 CB THR A 6 4.623 -0.480 -1.503 1.00 73.42 C ATOM 80 OG1 THR A 6 4.292 0.220 -0.297 1.00 31.22 O ATOM 81 CG2 THR A 6 3.371 -0.666 -2.346 1.00 41.53 C ATOM 0 H THR A 6 4.399 -2.513 0.623 1.00 0.41 H new ATOM 0 HA THR A 6 5.469 -2.377 -2.090 1.00 61.42 H new ATOM 0 HB THR A 6 5.344 0.103 -2.076 1.00 73.42 H new ATOM 0 HG1 THR A 6 4.579 1.154 -0.372 1.00 31.22 H new ATOM 0 HG21 THR A 6 2.937 0.308 -2.573 1.00 41.53 H new ATOM 0 HG22 THR A 6 3.630 -1.173 -3.275 1.00 41.53 H new ATOM 0 HG23 THR A 6 2.647 -1.266 -1.795 1.00 41.53 H new ATOM 89 N SER A 7 7.637 -1.345 -1.168 1.00 1.32 N ATOM 90 CA SER A 7 8.948 -1.101 -0.577 1.00 40.33 C ATOM 91 C SER A 7 9.030 0.307 0.002 1.00 30.41 C ATOM 92 O SER A 7 9.204 0.488 1.207 1.00 44.11 O ATOM 93 CB SER A 7 10.047 -1.300 -1.622 1.00 2.24 C ATOM 94 OG SER A 7 11.164 -0.472 -1.351 1.00 23.25 O ATOM 0 H SER A 7 7.619 -1.303 -2.187 1.00 1.32 H new ATOM 0 HA SER A 7 9.093 -1.816 0.233 1.00 40.33 H new ATOM 0 HB2 SER A 7 10.359 -2.344 -1.632 1.00 2.24 H new ATOM 0 HB3 SER A 7 9.655 -1.074 -2.614 1.00 2.24 H new ATOM 0 HG SER A 7 11.853 -0.619 -2.032 1.00 23.25 H new ATOM 100 N THR A 8 8.902 1.305 -0.867 1.00 21.45 N ATOM 101 CA THR A 8 8.962 2.699 -0.445 1.00 31.32 C ATOM 102 C THR A 8 7.749 3.071 0.400 1.00 15.35 C ATOM 103 O THR A 8 6.673 2.486 0.274 1.00 43.33 O ATOM 104 CB THR A 8 9.043 3.650 -1.654 1.00 4.31 C ATOM 105 OG1 THR A 8 7.892 3.480 -2.488 1.00 32.23 O ATOM 106 CG2 THR A 8 10.305 3.390 -2.463 1.00 1.12 C ATOM 0 H THR A 8 8.756 1.174 -1.868 1.00 21.45 H new ATOM 0 HA THR A 8 9.866 2.808 0.154 1.00 31.32 H new ATOM 0 HB THR A 8 9.074 4.674 -1.282 1.00 4.31 H new ATOM 0 HG1 THR A 8 7.950 4.089 -3.254 1.00 32.23 H new ATOM 0 HG21 THR A 8 10.340 4.073 -3.312 1.00 1.12 H new ATOM 0 HG22 THR A 8 11.180 3.548 -1.833 1.00 1.12 H new ATOM 0 HG23 THR A 8 10.300 2.362 -2.825 1.00 1.12 H new ATOM 114 N PRO A 9 7.923 4.068 1.280 1.00 54.53 N ATOM 115 CA PRO A 9 6.850 4.540 2.161 1.00 31.42 C ATOM 116 C PRO A 9 5.754 5.275 1.398 1.00 54.45 C ATOM 117 O PRO A 9 6.017 6.058 0.484 1.00 41.31 O ATOM 118 CB PRO A 9 7.571 5.498 3.114 1.00 23.12 C ATOM 119 CG PRO A 9 8.763 5.965 2.352 1.00 14.32 C ATOM 120 CD PRO A 9 9.178 4.809 1.483 1.00 34.02 C ATOM 0 HA PRO A 9 6.343 3.716 2.663 1.00 31.42 H new ATOM 0 HB2 PRO A 9 6.930 6.333 3.396 1.00 23.12 H new ATOM 0 HB3 PRO A 9 7.863 4.994 4.036 1.00 23.12 H new ATOM 0 HG2 PRO A 9 8.522 6.840 1.748 1.00 14.32 H new ATOM 0 HG3 PRO A 9 9.568 6.255 3.027 1.00 14.32 H new ATOM 0 HD2 PRO A 9 9.602 5.149 0.538 1.00 34.02 H new ATOM 0 HD3 PRO A 9 9.935 4.193 1.968 1.00 34.02 H new ATOM 128 N PRO A 10 4.493 5.020 1.778 1.00 43.32 N ATOM 129 CA PRO A 10 4.168 4.089 2.864 1.00 61.22 C ATOM 130 C PRO A 10 4.453 2.639 2.490 1.00 22.14 C ATOM 131 O PRO A 10 4.195 2.215 1.362 1.00 24.41 O ATOM 132 CB PRO A 10 2.667 4.302 3.075 1.00 51.42 C ATOM 133 CG PRO A 10 2.168 4.806 1.764 1.00 44.43 C ATOM 134 CD PRO A 10 3.289 5.618 1.178 1.00 40.02 C ATOM 0 HA PRO A 10 4.769 4.275 3.754 1.00 61.22 H new ATOM 0 HB2 PRO A 10 2.171 3.373 3.357 1.00 51.42 H new ATOM 0 HB3 PRO A 10 2.477 5.020 3.873 1.00 51.42 H new ATOM 0 HG2 PRO A 10 1.899 3.980 1.105 1.00 44.43 H new ATOM 0 HG3 PRO A 10 1.273 5.414 1.895 1.00 44.43 H new ATOM 0 HD2 PRO A 10 3.307 5.552 0.090 1.00 40.02 H new ATOM 0 HD3 PRO A 10 3.196 6.674 1.432 1.00 40.02 H new ATOM 142 N PHE A 11 4.987 1.880 3.442 1.00 54.41 N ATOM 143 CA PHE A 11 5.307 0.477 3.212 1.00 11.44 C ATOM 144 C PHE A 11 4.050 -0.320 2.873 1.00 42.11 C ATOM 145 O PHE A 11 4.117 -1.354 2.208 1.00 44.24 O ATOM 146 CB PHE A 11 5.988 -0.122 4.444 1.00 71.32 C ATOM 147 CG PHE A 11 7.081 0.742 5.005 1.00 12.13 C ATOM 148 CD1 PHE A 11 8.001 1.349 4.165 1.00 23.55 C ATOM 149 CD2 PHE A 11 7.188 0.948 6.371 1.00 4.42 C ATOM 150 CE1 PHE A 11 9.008 2.145 4.678 1.00 53.10 C ATOM 151 CE2 PHE A 11 8.192 1.744 6.888 1.00 44.15 C ATOM 152 CZ PHE A 11 9.104 2.342 6.041 1.00 40.32 C ATOM 0 H PHE A 11 5.207 2.214 4.380 1.00 54.41 H new ATOM 0 HA PHE A 11 5.991 0.421 2.365 1.00 11.44 H new ATOM 0 HB2 PHE A 11 5.238 -0.293 5.217 1.00 71.32 H new ATOM 0 HB3 PHE A 11 6.403 -1.095 4.182 1.00 71.32 H new ATOM 0 HD1 PHE A 11 7.930 1.198 3.098 1.00 23.55 H new ATOM 0 HD2 PHE A 11 6.479 0.481 7.039 1.00 4.42 H new ATOM 0 HE1 PHE A 11 9.719 2.612 4.013 1.00 53.10 H new ATOM 0 HE2 PHE A 11 8.264 1.898 7.954 1.00 44.15 H new ATOM 0 HZ PHE A 11 9.891 2.963 6.444 1.00 40.32 H new ATOM 162 N PHE A 12 2.905 0.169 3.335 1.00 60.15 N ATOM 163 CA PHE A 12 1.632 -0.497 3.084 1.00 71.53 C ATOM 164 C PHE A 12 0.576 0.504 2.623 1.00 24.24 C ATOM 165 O PHE A 12 0.346 1.525 3.272 1.00 53.54 O ATOM 166 CB PHE A 12 1.152 -1.218 4.345 1.00 54.55 C ATOM 167 CG PHE A 12 0.171 -2.322 4.068 1.00 73.50 C ATOM 168 CD1 PHE A 12 0.591 -3.512 3.499 1.00 53.34 C ATOM 169 CD2 PHE A 12 -1.170 -2.167 4.377 1.00 52.45 C ATOM 170 CE1 PHE A 12 -0.310 -4.529 3.242 1.00 60.14 C ATOM 171 CE2 PHE A 12 -2.076 -3.180 4.124 1.00 1.32 C ATOM 172 CZ PHE A 12 -1.645 -4.364 3.556 1.00 33.44 C ATOM 0 H PHE A 12 2.832 1.025 3.886 1.00 60.15 H new ATOM 0 HA PHE A 12 1.784 -1.229 2.291 1.00 71.53 H new ATOM 0 HB2 PHE A 12 2.014 -1.632 4.868 1.00 54.55 H new ATOM 0 HB3 PHE A 12 0.691 -0.493 5.015 1.00 54.55 H new ATOM 0 HD1 PHE A 12 1.634 -3.648 3.253 1.00 53.34 H new ATOM 0 HD2 PHE A 12 -1.512 -1.244 4.821 1.00 52.45 H new ATOM 0 HE1 PHE A 12 0.030 -5.452 2.796 1.00 60.14 H new ATOM 0 HE2 PHE A 12 -3.119 -3.046 4.370 1.00 1.32 H new ATOM 0 HZ PHE A 12 -2.350 -5.158 3.358 1.00 33.44 H new ATOM 182 N THR A 13 -0.063 0.204 1.497 1.00 34.14 N ATOM 183 CA THR A 13 -1.093 1.076 0.947 1.00 14.03 C ATOM 184 C THR A 13 -2.405 0.325 0.755 1.00 1.25 C ATOM 185 O THR A 13 -2.411 -0.858 0.413 1.00 32.45 O ATOM 186 CB THR A 13 -0.657 1.679 -0.402 1.00 11.13 C ATOM 187 OG1 THR A 13 0.533 2.457 -0.231 1.00 42.13 O ATOM 188 CG2 THR A 13 -1.758 2.550 -0.986 1.00 15.13 C ATOM 0 H THR A 13 0.115 -0.637 0.948 1.00 34.14 H new ATOM 0 HA THR A 13 -1.241 1.882 1.666 1.00 14.03 H new ATOM 0 HB THR A 13 -0.458 0.860 -1.093 1.00 11.13 H new ATOM 0 HG1 THR A 13 0.804 2.835 -1.094 1.00 42.13 H new ATOM 0 HG21 THR A 13 -1.427 2.965 -1.938 1.00 15.13 H new ATOM 0 HG22 THR A 13 -2.653 1.948 -1.144 1.00 15.13 H new ATOM 0 HG23 THR A 13 -1.984 3.362 -0.295 1.00 15.13 H new ATOM 196 N CYS A 14 -3.516 1.018 0.977 1.00 73.33 N ATOM 197 CA CYS A 14 -4.837 0.417 0.829 1.00 4.12 C ATOM 198 C CYS A 14 -5.670 1.182 -0.196 1.00 2.44 C ATOM 199 O CYS A 14 -5.331 2.302 -0.579 1.00 61.40 O ATOM 200 CB CYS A 14 -5.562 0.391 2.175 1.00 0.24 C ATOM 201 SG CYS A 14 -4.901 -0.832 3.353 1.00 1.23 S ATOM 0 H CYS A 14 -3.529 1.998 1.260 1.00 73.33 H new ATOM 0 HA CYS A 14 -4.706 -0.606 0.475 1.00 4.12 H new ATOM 0 HB2 CYS A 14 -5.504 1.382 2.626 1.00 0.24 H new ATOM 0 HB3 CYS A 14 -6.617 0.180 2.003 1.00 0.24 H new ATOM 206 N THR A 15 -6.763 0.567 -0.638 1.00 75.11 N ATOM 207 CA THR A 15 -7.645 1.188 -1.618 1.00 41.44 C ATOM 208 C THR A 15 -9.060 1.336 -1.069 1.00 21.31 C ATOM 209 O THR A 15 -9.498 0.580 -0.202 1.00 64.23 O ATOM 210 CB THR A 15 -7.697 0.372 -2.923 1.00 1.41 C ATOM 211 OG1 THR A 15 -8.179 -0.950 -2.656 1.00 25.32 O ATOM 212 CG2 THR A 15 -6.321 0.295 -3.568 1.00 2.51 C ATOM 0 H THR A 15 -7.058 -0.360 -0.333 1.00 75.11 H new ATOM 0 HA THR A 15 -7.235 2.175 -1.831 1.00 41.44 H new ATOM 0 HB THR A 15 -8.377 0.873 -3.612 1.00 1.41 H new ATOM 0 HG1 THR A 15 -7.505 -1.447 -2.147 1.00 25.32 H new ATOM 0 HG21 THR A 15 -6.382 -0.286 -4.488 1.00 2.51 H new ATOM 0 HG22 THR A 15 -5.970 1.301 -3.797 1.00 2.51 H new ATOM 0 HG23 THR A 15 -5.624 -0.185 -2.881 1.00 2.51 H new ATOM 220 N PRO A 16 -9.793 2.334 -1.585 1.00 71.34 N ATOM 221 CA PRO A 16 -11.170 2.604 -1.161 1.00 41.13 C ATOM 222 C PRO A 16 -12.141 1.522 -1.620 1.00 40.04 C ATOM 223 O PRO A 16 -13.255 1.415 -1.106 1.00 2.21 O ATOM 224 CB PRO A 16 -11.496 3.937 -1.840 1.00 41.40 C ATOM 225 CG PRO A 16 -10.596 3.986 -3.027 1.00 43.41 C ATOM 226 CD PRO A 16 -9.335 3.275 -2.622 1.00 43.54 C ATOM 0 HA PRO A 16 -11.264 2.628 -0.075 1.00 41.13 H new ATOM 0 HB2 PRO A 16 -12.544 3.985 -2.135 1.00 41.40 H new ATOM 0 HB3 PRO A 16 -11.315 4.778 -1.170 1.00 41.40 H new ATOM 0 HG2 PRO A 16 -11.058 3.501 -3.887 1.00 43.41 H new ATOM 0 HG3 PRO A 16 -10.387 5.016 -3.316 1.00 43.41 H new ATOM 0 HD2 PRO A 16 -8.879 2.754 -3.464 1.00 43.54 H new ATOM 0 HD3 PRO A 16 -8.589 3.969 -2.234 1.00 43.54 H new ATOM 234 N ASP A 17 -11.712 0.720 -2.588 1.00 41.31 N ATOM 235 CA ASP A 17 -12.543 -0.356 -3.115 1.00 61.03 C ATOM 236 C ASP A 17 -12.700 -1.474 -2.089 1.00 51.02 C ATOM 237 O ASP A 17 -13.802 -1.980 -1.871 1.00 41.21 O ATOM 238 CB ASP A 17 -11.938 -0.913 -4.404 1.00 31.04 C ATOM 239 CG ASP A 17 -12.126 0.022 -5.583 1.00 15.30 C ATOM 240 OD1 ASP A 17 -11.334 0.979 -5.715 1.00 33.15 O ATOM 241 OD2 ASP A 17 -13.066 -0.204 -6.374 1.00 61.42 O ATOM 0 H ASP A 17 -10.793 0.795 -3.024 1.00 41.31 H new ATOM 0 HA ASP A 17 -13.529 0.055 -3.333 1.00 61.03 H new ATOM 0 HB2 ASP A 17 -10.874 -1.094 -4.254 1.00 31.04 H new ATOM 0 HB3 ASP A 17 -12.396 -1.876 -4.631 1.00 31.04 H new