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= -1.39 USER MOD Single : A 6 THR OG1 : rot 136:sc= 0.13 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= -0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.602 -1.976 -1.621 1.00 32.43 N ATOM 2 CA GLY A 1 -11.538 -2.769 -0.407 1.00 34.25 C ATOM 3 C GLY A 1 -10.407 -3.778 -0.434 1.00 1.31 C ATOM 4 O GLY A 1 -10.629 -4.974 -0.237 1.00 74.31 O ATOM 0 H2 GLY A 1 -12.391 -1.302 -1.554 1.00 32.43 H new ATOM 0 HA2 GLY A 1 -11.410 -2.107 0.450 1.00 34.25 H new ATOM 0 HA3 GLY A 1 -12.484 -3.292 -0.268 1.00 34.25 H new ATOM 8 N ASP A 2 -9.193 -3.298 -0.679 1.00 1.53 N ATOM 9 CA ASP A 2 -8.023 -4.168 -0.733 1.00 52.24 C ATOM 10 C ASP A 2 -6.739 -3.361 -0.574 1.00 22.43 C ATOM 11 O ASP A 2 -6.704 -2.166 -0.870 1.00 24.21 O ATOM 12 CB ASP A 2 -7.996 -4.941 -2.053 1.00 71.35 C ATOM 13 CG ASP A 2 -7.556 -4.080 -3.219 1.00 22.44 C ATOM 14 OD1 ASP A 2 -6.331 -3.926 -3.414 1.00 71.34 O ATOM 15 OD2 ASP A 2 -8.434 -3.558 -3.937 1.00 3.11 O ATOM 0 H ASP A 2 -8.993 -2.311 -0.843 1.00 1.53 H new ATOM 0 HA ASP A 2 -8.089 -4.877 0.092 1.00 52.24 H new ATOM 0 HB2 ASP A 2 -7.321 -5.792 -1.959 1.00 71.35 H new ATOM 0 HB3 ASP A 2 -8.989 -5.342 -2.256 1.00 71.35 H new ATOM 20 N CYS A 3 -5.686 -4.021 -0.104 1.00 1.25 N ATOM 21 CA CYS A 3 -4.399 -3.366 0.095 1.00 61.24 C ATOM 22 C CYS A 3 -3.279 -4.148 -0.586 1.00 23.30 C ATOM 23 O CYS A 3 -3.489 -5.261 -1.068 1.00 41.21 O ATOM 24 CB CYS A 3 -4.101 -3.225 1.590 1.00 11.13 C ATOM 25 SG CYS A 3 -5.496 -2.576 2.567 1.00 2.41 S ATOM 0 H CYS A 3 -5.699 -5.010 0.146 1.00 1.25 H new ATOM 0 HA CYS A 3 -4.451 -2.374 -0.354 1.00 61.24 H new ATOM 0 HB2 CYS A 3 -3.816 -4.199 1.986 1.00 11.13 H new ATOM 0 HB3 CYS A 3 -3.243 -2.565 1.718 1.00 11.13 H new ATOM 30 N TYR A 4 -2.090 -3.557 -0.621 1.00 31.22 N ATOM 31 CA TYR A 4 -0.937 -4.196 -1.244 1.00 30.04 C ATOM 32 C TYR A 4 0.356 -3.787 -0.547 1.00 23.54 C ATOM 33 O TYR A 4 0.434 -2.722 0.066 1.00 20.24 O ATOM 34 CB TYR A 4 -0.867 -3.833 -2.729 1.00 21.31 C ATOM 35 CG TYR A 4 -1.015 -2.352 -2.996 1.00 14.13 C ATOM 36 CD1 TYR A 4 -2.271 -1.763 -3.076 1.00 20.22 C ATOM 37 CD2 TYR A 4 0.101 -1.542 -3.171 1.00 53.22 C ATOM 38 CE1 TYR A 4 -2.411 -0.411 -3.321 1.00 33.43 C ATOM 39 CE2 TYR A 4 -0.030 -0.189 -3.415 1.00 4.34 C ATOM 40 CZ TYR A 4 -1.288 0.372 -3.490 1.00 22.11 C ATOM 41 OH TYR A 4 -1.423 1.720 -3.734 1.00 13.11 O ATOM 0 H TYR A 4 -1.899 -2.636 -0.225 1.00 31.22 H new ATOM 0 HA TYR A 4 -1.055 -5.275 -1.146 1.00 30.04 H new ATOM 0 HB2 TYR A 4 0.086 -4.173 -3.133 1.00 21.31 H new ATOM 0 HB3 TYR A 4 -1.650 -4.370 -3.264 1.00 21.31 H new ATOM 0 HD1 TYR A 4 -3.153 -2.373 -2.944 1.00 20.22 H new ATOM 0 HD2 TYR A 4 1.087 -1.978 -3.115 1.00 53.22 H new ATOM 0 HE1 TYR A 4 -3.395 0.031 -3.380 1.00 33.43 H new ATOM 0 HE2 TYR A 4 0.848 0.426 -3.546 1.00 4.34 H new ATOM 0 HH TYR A 4 -0.536 2.126 -3.827 1.00 13.11 H new ATOM 51 N TRP A 5 1.369 -4.640 -0.645 1.00 22.43 N ATOM 52 CA TRP A 5 2.660 -4.368 -0.025 1.00 62.53 C ATOM 53 C TRP A 5 3.555 -3.561 -0.959 1.00 42.43 C ATOM 54 O TRP A 5 3.518 -3.739 -2.178 1.00 63.11 O ATOM 55 CB TRP A 5 3.352 -5.677 0.359 1.00 44.33 C ATOM 56 CG TRP A 5 4.825 -5.527 0.586 1.00 5.54 C ATOM 57 CD1 TRP A 5 5.830 -6.028 -0.194 1.00 42.22 C ATOM 58 CD2 TRP A 5 5.460 -4.831 1.664 1.00 3.02 C ATOM 59 NE1 TRP A 5 7.051 -5.685 0.335 1.00 70.23 N ATOM 60 CE2 TRP A 5 6.851 -4.950 1.474 1.00 4.03 C ATOM 61 CE3 TRP A 5 4.990 -4.118 2.769 1.00 21.34 C ATOM 62 CZ2 TRP A 5 7.773 -4.383 2.351 1.00 13.14 C ATOM 63 CZ3 TRP A 5 5.905 -3.555 3.637 1.00 23.40 C ATOM 64 CH2 TRP A 5 7.284 -3.689 3.424 1.00 5.21 C ATOM 0 H TRP A 5 1.321 -5.526 -1.148 1.00 22.43 H new ATOM 0 HA TRP A 5 2.484 -3.780 0.876 1.00 62.53 H new ATOM 0 HB2 TRP A 5 2.891 -6.071 1.264 1.00 44.33 H new ATOM 0 HB3 TRP A 5 3.186 -6.412 -0.429 1.00 44.33 H new ATOM 0 HD1 TRP A 5 5.685 -6.608 -1.094 1.00 42.22 H new ATOM 0 HE1 TRP A 5 7.959 -5.937 -0.057 1.00 70.23 H new ATOM 0 HE3 TRP A 5 3.930 -4.009 2.942 1.00 21.34 H new ATOM 0 HZ2 TRP A 5 8.836 -4.487 2.190 1.00 13.14 H new ATOM 0 HZ3 TRP A 5 5.552 -3.002 4.495 1.00 23.40 H new ATOM 0 HH2 TRP A 5 7.974 -3.236 4.120 1.00 5.21 H new ATOM 75 N THR A 6 4.359 -2.673 -0.383 1.00 51.20 N ATOM 76 CA THR A 6 5.262 -1.839 -1.165 1.00 10.05 C ATOM 77 C THR A 6 6.572 -1.600 -0.422 1.00 35.53 C ATOM 78 O THR A 6 6.616 -1.641 0.807 1.00 15.21 O ATOM 79 CB THR A 6 4.621 -0.480 -1.504 1.00 73.12 C ATOM 80 OG1 THR A 6 4.292 0.220 -0.299 1.00 24.35 O ATOM 81 CG2 THR A 6 3.367 -0.668 -2.344 1.00 0.11 C ATOM 0 H THR A 6 4.403 -2.513 0.623 1.00 51.20 H new ATOM 0 HA THR A 6 5.466 -2.376 -2.091 1.00 10.05 H new ATOM 0 HB THR A 6 5.341 0.103 -2.079 1.00 73.12 H new ATOM 0 HG1 THR A 6 4.566 1.157 -0.380 1.00 24.35 H new ATOM 0 HG21 THR A 6 2.932 0.305 -2.571 1.00 0.11 H new ATOM 0 HG22 THR A 6 3.624 -1.176 -3.273 1.00 0.11 H new ATOM 0 HG23 THR A 6 2.645 -1.268 -1.790 1.00 0.11 H new ATOM 89 N SER A 7 7.637 -1.347 -1.176 1.00 10.10 N ATOM 90 CA SER A 7 8.949 -1.103 -0.588 1.00 12.24 C ATOM 91 C SER A 7 9.031 0.307 -0.011 1.00 24.14 C ATOM 92 O SER A 7 9.210 0.489 1.194 1.00 42.34 O ATOM 93 CB SER A 7 10.046 -1.303 -1.636 1.00 21.23 C ATOM 94 OG SER A 7 11.318 -0.956 -1.116 1.00 53.15 O ATOM 0 H SER A 7 7.617 -1.306 -2.195 1.00 10.10 H new ATOM 0 HA SER A 7 9.096 -1.817 0.222 1.00 12.24 H new ATOM 0 HB2 SER A 7 10.055 -2.343 -1.964 1.00 21.23 H new ATOM 0 HB3 SER A 7 9.830 -0.694 -2.514 1.00 21.23 H new ATOM 0 HG SER A 7 12.002 -1.094 -1.804 1.00 53.15 H new ATOM 100 N THR A 8 8.902 1.304 -0.880 1.00 12.45 N ATOM 101 CA THR A 8 8.963 2.698 -0.460 1.00 44.12 C ATOM 102 C THR A 8 7.752 3.070 0.387 1.00 32.43 C ATOM 103 O THR A 8 6.675 2.485 0.265 1.00 22.21 O ATOM 104 CB THR A 8 9.041 3.647 -1.671 1.00 70.31 C ATOM 105 OG1 THR A 8 7.888 3.477 -2.501 1.00 12.31 O ATOM 106 CG2 THR A 8 10.301 3.387 -2.482 1.00 62.11 C ATOM 0 H THR A 8 8.754 1.172 -1.881 1.00 12.45 H new ATOM 0 HA THR A 8 9.868 2.809 0.137 1.00 44.12 H new ATOM 0 HB THR A 8 9.073 4.672 -1.301 1.00 70.31 H new ATOM 0 HG1 THR A 8 7.944 4.085 -3.268 1.00 12.31 H new ATOM 0 HG21 THR A 8 10.334 4.069 -3.332 1.00 62.11 H new ATOM 0 HG22 THR A 8 11.177 3.547 -1.854 1.00 62.11 H new ATOM 0 HG23 THR A 8 10.296 2.358 -2.842 1.00 62.11 H new ATOM 114 N PRO A 9 7.927 4.067 1.266 1.00 70.54 N ATOM 115 CA PRO A 9 6.858 4.542 2.149 1.00 63.24 C ATOM 116 C PRO A 9 5.759 5.275 1.388 1.00 63.45 C ATOM 117 O PRO A 9 6.020 6.057 0.474 1.00 2.05 O ATOM 118 CB PRO A 9 7.581 5.499 3.100 1.00 44.02 C ATOM 119 CG PRO A 9 8.771 5.966 2.335 1.00 24.04 C ATOM 120 CD PRO A 9 9.184 4.810 1.465 1.00 42.03 C ATOM 0 HA PRO A 9 6.352 3.719 2.654 1.00 63.24 H new ATOM 0 HB2 PRO A 9 6.940 6.334 3.384 1.00 44.02 H new ATOM 0 HB3 PRO A 9 7.875 4.995 4.021 1.00 44.02 H new ATOM 0 HG2 PRO A 9 8.529 6.841 1.732 1.00 24.04 H new ATOM 0 HG3 PRO A 9 9.578 6.256 3.008 1.00 24.04 H new ATOM 0 HD2 PRO A 9 9.604 5.150 0.518 1.00 42.03 H new ATOM 0 HD3 PRO A 9 9.943 4.194 1.948 1.00 42.03 H new ATOM 128 N PRO A 10 4.500 5.019 1.773 1.00 33.23 N ATOM 129 CA PRO A 10 4.177 4.091 2.860 1.00 11.43 C ATOM 130 C PRO A 10 4.461 2.640 2.486 1.00 42.52 C ATOM 131 O PRO A 10 4.199 2.215 1.361 1.00 31.45 O ATOM 132 CB PRO A 10 2.677 4.304 3.075 1.00 0.21 C ATOM 133 CG PRO A 10 2.174 4.806 1.765 1.00 23.31 C ATOM 134 CD PRO A 10 3.295 5.618 1.176 1.00 15.42 C ATOM 0 HA PRO A 10 4.779 4.279 3.749 1.00 11.43 H new ATOM 0 HB2 PRO A 10 2.182 3.375 3.360 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.490 5.023 3.873 1.00 0.21 H new ATOM 0 HG2 PRO A 10 1.903 3.979 1.108 1.00 23.31 H new ATOM 0 HG3 PRO A 10 1.279 5.414 1.897 1.00 23.31 H new ATOM 0 HD2 PRO A 10 3.310 5.552 0.088 1.00 15.42 H new ATOM 0 HD3 PRO A 10 3.203 6.674 1.430 1.00 15.42 H new ATOM 142 N PHE A 11 4.997 1.883 3.437 1.00 61.02 N ATOM 143 CA PHE A 11 5.317 0.479 3.208 1.00 24.14 C ATOM 144 C PHE A 11 4.060 -0.318 2.874 1.00 14.32 C ATOM 145 O PHE A 11 4.125 -1.353 2.209 1.00 75.24 O ATOM 146 CB PHE A 11 6.001 -0.118 4.439 1.00 65.12 C ATOM 147 CG PHE A 11 7.096 0.746 4.996 1.00 0.30 C ATOM 148 CD1 PHE A 11 8.014 1.352 4.153 1.00 2.41 C ATOM 149 CD2 PHE A 11 7.207 0.953 6.361 1.00 31.43 C ATOM 150 CE1 PHE A 11 9.024 2.147 4.663 1.00 11.52 C ATOM 151 CE2 PHE A 11 8.214 1.748 6.877 1.00 3.42 C ATOM 152 CZ PHE A 11 9.123 2.346 6.026 1.00 15.01 C ATOM 0 H PHE A 11 5.219 2.218 4.374 1.00 61.02 H new ATOM 0 HA PHE A 11 5.998 0.422 2.359 1.00 24.14 H new ATOM 0 HB2 PHE A 11 5.253 -0.287 5.214 1.00 65.12 H new ATOM 0 HB3 PHE A 11 6.415 -1.092 4.178 1.00 65.12 H new ATOM 0 HD1 PHE A 11 7.940 1.202 3.086 1.00 2.41 H new ATOM 0 HD2 PHE A 11 6.499 0.488 7.030 1.00 31.43 H new ATOM 0 HE1 PHE A 11 9.735 2.612 3.996 1.00 11.52 H new ATOM 0 HE2 PHE A 11 8.290 1.901 7.943 1.00 3.42 H new ATOM 0 HZ PHE A 11 9.910 2.968 6.426 1.00 15.01 H new ATOM 162 N PHE A 12 2.915 0.171 3.339 1.00 23.53 N ATOM 163 CA PHE A 12 1.642 -0.495 3.092 1.00 72.23 C ATOM 164 C PHE A 12 0.585 0.505 2.633 1.00 63.00 C ATOM 165 O PHE A 12 0.353 1.525 3.284 1.00 3.01 O ATOM 166 CB PHE A 12 1.165 -1.214 4.355 1.00 45.44 C ATOM 167 CG PHE A 12 0.171 -2.307 4.084 1.00 55.33 C ATOM 168 CD1 PHE A 12 0.566 -3.486 3.473 1.00 45.41 C ATOM 169 CD2 PHE A 12 -1.160 -2.154 4.439 1.00 0.11 C ATOM 170 CE1 PHE A 12 -0.348 -4.492 3.221 1.00 64.51 C ATOM 171 CE2 PHE A 12 -2.078 -3.157 4.190 1.00 41.45 C ATOM 172 CZ PHE A 12 -1.671 -4.328 3.581 1.00 53.23 C ATOM 0 H PHE A 12 2.843 1.027 3.889 1.00 23.53 H new ATOM 0 HA PHE A 12 1.792 -1.228 2.299 1.00 72.23 H new ATOM 0 HB2 PHE A 12 2.027 -1.638 4.870 1.00 45.44 H new ATOM 0 HB3 PHE A 12 0.717 -0.486 5.031 1.00 45.44 H new ATOM 0 HD1 PHE A 12 1.600 -3.621 3.190 1.00 45.41 H new ATOM 0 HD2 PHE A 12 -1.484 -1.241 4.916 1.00 0.11 H new ATOM 0 HE1 PHE A 12 -0.028 -5.406 2.743 1.00 64.51 H new ATOM 0 HE2 PHE A 12 -3.112 -3.025 4.471 1.00 41.45 H new ATOM 0 HZ PHE A 12 -2.386 -5.114 3.387 1.00 53.23 H new ATOM 182 N THR A 13 -0.053 0.206 1.506 1.00 54.35 N ATOM 183 CA THR A 13 -1.085 1.079 0.958 1.00 3.25 C ATOM 184 C THR A 13 -2.399 0.327 0.771 1.00 63.40 C ATOM 185 O THR A 13 -2.405 -0.856 0.430 1.00 14.03 O ATOM 186 CB THR A 13 -0.653 1.678 -0.393 1.00 32.42 C ATOM 187 OG1 THR A 13 0.538 2.455 -0.227 1.00 62.13 O ATOM 188 CG2 THR A 13 -1.755 2.550 -0.976 1.00 42.13 C ATOM 0 H THR A 13 0.126 -0.633 0.955 1.00 54.35 H new ATOM 0 HA THR A 13 -1.231 1.886 1.676 1.00 3.25 H new ATOM 0 HB THR A 13 -0.457 0.857 -1.082 1.00 32.42 H new ATOM 0 HG1 THR A 13 0.807 2.831 -1.091 1.00 62.13 H new ATOM 0 HG21 THR A 13 -1.427 2.962 -1.930 1.00 42.13 H new ATOM 0 HG22 THR A 13 -2.651 1.949 -1.129 1.00 42.13 H new ATOM 0 HG23 THR A 13 -1.978 3.364 -0.287 1.00 42.13 H new ATOM 196 N CYS A 14 -3.509 1.022 0.995 1.00 22.01 N ATOM 197 CA CYS A 14 -4.829 0.421 0.851 1.00 11.00 C ATOM 198 C CYS A 14 -5.665 1.185 -0.172 1.00 50.31 C ATOM 199 O CYS A 14 -5.326 2.303 -0.558 1.00 22.23 O ATOM 200 CB CYS A 14 -5.551 0.396 2.200 1.00 34.02 C ATOM 201 SG CYS A 14 -4.888 -0.828 3.376 1.00 41.20 S ATOM 0 H CYS A 14 -3.520 2.002 1.277 1.00 22.01 H new ATOM 0 HA CYS A 14 -4.699 -0.602 0.497 1.00 11.00 H new ATOM 0 HB2 CYS A 14 -5.491 1.387 2.651 1.00 34.02 H new ATOM 0 HB3 CYS A 14 -6.607 0.186 2.031 1.00 34.02 H new ATOM 206 N THR A 15 -6.762 0.572 -0.606 1.00 52.31 N ATOM 207 CA THR A 15 -7.648 1.192 -1.585 1.00 22.41 C ATOM 208 C THR A 15 -9.065 1.321 -1.039 1.00 73.24 C ATOM 209 O THR A 15 -9.498 0.553 -0.180 1.00 54.42 O ATOM 210 CB THR A 15 -7.686 0.387 -2.898 1.00 62.34 C ATOM 211 OG1 THR A 15 -8.155 -0.941 -2.643 1.00 45.13 O ATOM 212 CG2 THR A 15 -6.307 0.330 -3.538 1.00 75.33 C ATOM 0 H THR A 15 -7.058 -0.353 -0.295 1.00 52.31 H new ATOM 0 HA THR A 15 -7.248 2.185 -1.789 1.00 22.41 H new ATOM 0 HB THR A 15 -8.367 0.887 -3.586 1.00 62.34 H new ATOM 0 HG1 THR A 15 -7.490 -1.426 -2.111 1.00 45.13 H new ATOM 0 HG21 THR A 15 -6.359 -0.243 -4.463 1.00 75.33 H new ATOM 0 HG22 THR A 15 -5.965 1.342 -3.757 1.00 75.33 H new ATOM 0 HG23 THR A 15 -5.607 -0.149 -2.853 1.00 75.33 H new ATOM 220 N PRO A 16 -9.807 2.316 -1.548 1.00 74.41 N ATOM 221 CA PRO A 16 -11.188 2.568 -1.127 1.00 33.24 C ATOM 222 C PRO A 16 -12.146 1.480 -1.599 1.00 72.22 C ATOM 223 O PRO A 16 -13.234 1.314 -1.045 1.00 63.33 O ATOM 224 CB PRO A 16 -11.525 3.904 -1.796 1.00 23.23 C ATOM 225 CG PRO A 16 -10.622 3.973 -2.979 1.00 44.34 C ATOM 226 CD PRO A 16 -9.356 3.270 -2.575 1.00 3.12 C ATOM 0 HA PRO A 16 -11.287 2.582 -0.042 1.00 33.24 H new ATOM 0 HB2 PRO A 16 -12.573 3.944 -2.095 1.00 23.23 H new ATOM 0 HB3 PRO A 16 -11.354 4.740 -1.118 1.00 23.23 H new ATOM 0 HG2 PRO A 16 -11.076 3.492 -3.845 1.00 44.34 H new ATOM 0 HG3 PRO A 16 -10.422 5.008 -3.257 1.00 44.34 H new ATOM 0 HD2 PRO A 16 -8.892 2.761 -3.420 1.00 3.12 H new ATOM 0 HD3 PRO A 16 -8.618 3.968 -2.179 1.00 3.12 H new ATOM 234 N ASP A 17 -11.736 0.742 -2.624 1.00 55.21 N ATOM 235 CA ASP A 17 -12.559 -0.332 -3.169 1.00 42.42 C ATOM 236 C ASP A 17 -12.714 -1.464 -2.158 1.00 14.40 C ATOM 237 O ASP A 17 -13.810 -1.995 -1.969 1.00 14.01 O ATOM 238 CB ASP A 17 -11.943 -0.869 -4.462 1.00 2.12 C ATOM 239 CG ASP A 17 -12.183 0.050 -5.643 1.00 34.24 C ATOM 240 OD1 ASP A 17 -12.608 1.204 -5.420 1.00 22.02 O ATOM 241 OD2 ASP A 17 -11.949 -0.383 -6.791 1.00 60.01 O ATOM 0 H ASP A 17 -10.840 0.867 -3.094 1.00 55.21 H new ATOM 0 HA ASP A 17 -13.546 0.075 -3.387 1.00 42.42 H new ATOM 0 HB2 ASP A 17 -10.870 -1.003 -4.322 1.00 2.12 H new ATOM 0 HB3 ASP A 17 -12.361 -1.852 -4.679 1.00 2.12 H new