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= -0.0213 (180deg=-0.0213) USER MOD Set 1.2: A 15 THR OG1 : rot -70: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= 0.129 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= -0.141 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.591 -1.987 -1.561 1.00 3.12 N ATOM 2 CA GLY A 1 -11.522 -2.766 -0.338 1.00 32.14 C ATOM 3 C GLY A 1 -10.388 -3.771 -0.354 1.00 3.21 C ATOM 4 O GLY A 1 -10.590 -4.950 -0.060 1.00 55.21 O ATOM 0 H2 GLY A 1 -12.382 -1.315 -1.500 1.00 3.12 H new ATOM 0 HA2 GLY A 1 -11.396 -2.094 0.511 1.00 32.14 H new ATOM 0 HA3 GLY A 1 -12.466 -3.291 -0.191 1.00 32.14 H new ATOM 8 N ASP A 2 -9.192 -3.307 -0.701 1.00 65.04 N ATOM 9 CA ASP A 2 -8.021 -4.175 -0.754 1.00 40.53 C ATOM 10 C ASP A 2 -6.738 -3.367 -0.597 1.00 31.24 C ATOM 11 O ASP A 2 -6.702 -2.174 -0.899 1.00 73.44 O ATOM 12 CB ASP A 2 -7.994 -4.948 -2.074 1.00 0.21 C ATOM 13 CG ASP A 2 -8.786 -6.239 -2.007 1.00 30.41 C ATOM 14 OD1 ASP A 2 -8.334 -7.177 -1.316 1.00 24.00 O ATOM 15 OD2 ASP A 2 -9.857 -6.311 -2.643 1.00 72.11 O ATOM 0 H ASP A 2 -9.008 -2.335 -0.950 1.00 65.04 H new ATOM 0 HA ASP A 2 -8.086 -4.883 0.072 1.00 40.53 H new ATOM 0 HB2 ASP A 2 -8.397 -4.319 -2.868 1.00 0.21 H new ATOM 0 HB3 ASP A 2 -6.961 -5.173 -2.339 1.00 0.21 H new ATOM 20 N CYS A 3 -5.686 -4.024 -0.122 1.00 25.03 N ATOM 21 CA CYS A 3 -4.399 -3.368 0.078 1.00 61.21 C ATOM 22 C CYS A 3 -3.278 -4.149 -0.601 1.00 12.01 C ATOM 23 O CYS A 3 -3.486 -5.263 -1.081 1.00 44.34 O ATOM 24 CB CYS A 3 -4.103 -3.223 1.572 1.00 11.13 C ATOM 25 SG CYS A 3 -5.498 -2.575 2.548 1.00 13.42 S ATOM 0 H CYS A 3 -5.699 -5.012 0.132 1.00 25.03 H new ATOM 0 HA CYS A 3 -4.451 -2.377 -0.373 1.00 61.21 H new ATOM 0 HB2 CYS A 3 -3.816 -4.196 1.971 1.00 11.13 H new ATOM 0 HB3 CYS A 3 -3.246 -2.561 1.699 1.00 11.13 H new ATOM 30 N TYR A 4 -2.089 -3.557 -0.636 1.00 54.25 N ATOM 31 CA TYR A 4 -0.936 -4.196 -1.257 1.00 4.42 C ATOM 32 C TYR A 4 0.357 -3.787 -0.557 1.00 43.14 C ATOM 33 O TYR A 4 0.433 -2.723 0.057 1.00 73.22 O ATOM 34 CB TYR A 4 -0.862 -3.831 -2.741 1.00 43.30 C ATOM 35 CG TYR A 4 -1.011 -2.351 -3.009 1.00 32.12 C ATOM 36 CD1 TYR A 4 -2.266 -1.763 -3.091 1.00 73.55 C ATOM 37 CD2 TYR A 4 0.105 -1.540 -3.180 1.00 40.12 C ATOM 38 CE1 TYR A 4 -2.407 -0.411 -3.336 1.00 73.14 C ATOM 39 CE2 TYR A 4 -0.026 -0.187 -3.424 1.00 21.13 C ATOM 40 CZ TYR A 4 -1.284 0.373 -3.502 1.00 61.34 C ATOM 41 OH TYR A 4 -1.420 1.720 -3.745 1.00 71.55 O ATOM 0 H TYR A 4 -1.899 -2.636 -0.241 1.00 54.25 H new ATOM 0 HA TYR A 4 -1.055 -5.275 -1.160 1.00 4.42 H new ATOM 0 HB2 TYR A 4 0.093 -4.170 -3.143 1.00 43.30 H new ATOM 0 HB3 TYR A 4 -1.643 -4.369 -3.278 1.00 43.30 H new ATOM 0 HD1 TYR A 4 -3.147 -2.373 -2.961 1.00 73.55 H new ATOM 0 HD2 TYR A 4 1.092 -1.976 -3.121 1.00 40.12 H new ATOM 0 HE1 TYR A 4 -3.391 0.030 -3.397 1.00 73.14 H new ATOM 0 HE2 TYR A 4 0.852 0.429 -3.553 1.00 21.13 H new ATOM 0 HH TYR A 4 -0.533 2.127 -3.836 1.00 71.55 H new ATOM 51 N TRP A 5 1.370 -4.640 -0.655 1.00 71.12 N ATOM 52 CA TRP A 5 2.660 -4.368 -0.031 1.00 1.23 C ATOM 53 C TRP A 5 3.556 -3.561 -0.964 1.00 22.34 C ATOM 54 O TRP A 5 3.522 -3.739 -2.182 1.00 31.24 O ATOM 55 CB TRP A 5 3.351 -5.679 0.352 1.00 33.11 C ATOM 56 CG TRP A 5 4.825 -5.529 0.582 1.00 15.10 C ATOM 57 CD1 TRP A 5 5.830 -6.029 -0.196 1.00 55.00 C ATOM 58 CD2 TRP A 5 5.457 -4.833 1.661 1.00 42.44 C ATOM 59 NE1 TRP A 5 7.049 -5.686 0.336 1.00 3.03 N ATOM 60 CE2 TRP A 5 6.848 -4.952 1.475 1.00 2.41 C ATOM 61 CE3 TRP A 5 4.984 -4.121 2.767 1.00 11.31 C ATOM 62 CZ2 TRP A 5 7.768 -4.385 2.353 1.00 50.55 C ATOM 63 CZ3 TRP A 5 5.898 -3.560 3.638 1.00 14.21 C ATOM 64 CH2 TRP A 5 7.276 -3.694 3.427 1.00 64.40 C ATOM 0 H TRP A 5 1.323 -5.525 -1.160 1.00 71.12 H new ATOM 0 HA TRP A 5 2.483 -3.781 0.871 1.00 1.23 H new ATOM 0 HB2 TRP A 5 2.888 -6.075 1.256 1.00 33.11 H new ATOM 0 HB3 TRP A 5 3.187 -6.412 -0.438 1.00 33.11 H new ATOM 0 HD1 TRP A 5 5.687 -6.608 -1.096 1.00 55.00 H new ATOM 0 HE1 TRP A 5 7.957 -5.937 -0.054 1.00 3.03 H new ATOM 0 HE3 TRP A 5 3.923 -4.011 2.938 1.00 11.31 H new ATOM 0 HZ2 TRP A 5 8.831 -4.487 2.192 1.00 50.55 H new ATOM 0 HZ3 TRP A 5 5.544 -3.009 4.496 1.00 14.21 H new ATOM 0 HH2 TRP A 5 7.965 -3.243 4.126 1.00 64.40 H new ATOM 75 N THR A 6 4.359 -2.674 -0.385 1.00 60.23 N ATOM 76 CA THR A 6 5.264 -1.838 -1.165 1.00 20.20 C ATOM 77 C THR A 6 6.571 -1.599 -0.419 1.00 22.25 C ATOM 78 O THR A 6 6.614 -1.644 0.811 1.00 15.21 O ATOM 79 CB THR A 6 4.622 -0.479 -1.502 1.00 21.14 C ATOM 80 OG1 THR A 6 4.293 0.220 -0.297 1.00 1.40 O ATOM 81 CG2 THR A 6 3.370 -0.666 -2.346 1.00 41.13 C ATOM 0 H THR A 6 4.401 -2.516 0.622 1.00 60.23 H new ATOM 0 HA THR A 6 5.471 -2.374 -2.092 1.00 20.20 H new ATOM 0 HB THR A 6 5.342 0.106 -2.075 1.00 21.14 H new ATOM 0 HG1 THR A 6 4.579 1.154 -0.372 1.00 1.40 H new ATOM 0 HG21 THR A 6 2.934 0.307 -2.571 1.00 41.13 H new ATOM 0 HG22 THR A 6 3.630 -1.171 -3.276 1.00 41.13 H new ATOM 0 HG23 THR A 6 2.647 -1.269 -1.796 1.00 41.13 H new ATOM 89 N SER A 7 7.638 -1.345 -1.170 1.00 13.42 N ATOM 90 CA SER A 7 8.949 -1.102 -0.580 1.00 35.01 C ATOM 91 C SER A 7 9.030 0.307 -0.001 1.00 25.42 C ATOM 92 O SER A 7 9.205 0.487 1.205 1.00 70.43 O ATOM 93 CB SER A 7 10.047 -1.299 -1.627 1.00 60.44 C ATOM 94 OG SER A 7 11.294 -1.577 -1.012 1.00 61.14 O ATOM 0 H SER A 7 7.620 -1.302 -2.189 1.00 13.42 H new ATOM 0 HA SER A 7 9.095 -1.818 0.229 1.00 35.01 H new ATOM 0 HB2 SER A 7 9.776 -2.118 -2.293 1.00 60.44 H new ATOM 0 HB3 SER A 7 10.133 -0.403 -2.242 1.00 60.44 H new ATOM 0 HG SER A 7 11.979 -1.701 -1.702 1.00 61.14 H new ATOM 100 N THR A 8 8.904 1.306 -0.869 1.00 52.11 N ATOM 101 CA THR A 8 8.964 2.699 -0.446 1.00 60.24 C ATOM 102 C THR A 8 7.750 3.070 0.399 1.00 35.03 C ATOM 103 O THR A 8 6.674 2.486 0.274 1.00 50.40 O ATOM 104 CB THR A 8 9.044 3.651 -1.654 1.00 42.21 C ATOM 105 OG1 THR A 8 7.892 3.482 -2.488 1.00 4.03 O ATOM 106 CG2 THR A 8 10.306 3.392 -2.464 1.00 14.21 C ATOM 0 H THR A 8 8.760 1.176 -1.870 1.00 52.11 H new ATOM 0 HA THR A 8 9.868 2.808 0.153 1.00 60.24 H new ATOM 0 HB THR A 8 9.075 4.675 -1.281 1.00 42.21 H new ATOM 0 HG1 THR A 8 7.950 4.092 -3.253 1.00 4.03 H new ATOM 0 HG21 THR A 8 10.341 4.076 -3.312 1.00 14.21 H new ATOM 0 HG22 THR A 8 11.181 3.550 -1.834 1.00 14.21 H new ATOM 0 HG23 THR A 8 10.301 2.364 -2.827 1.00 14.21 H new ATOM 114 N PRO A 9 7.923 4.066 1.280 1.00 22.42 N ATOM 115 CA PRO A 9 6.852 4.538 2.162 1.00 22.54 C ATOM 116 C PRO A 9 5.755 5.273 1.400 1.00 22.54 C ATOM 117 O PRO A 9 6.018 6.057 0.487 1.00 2.22 O ATOM 118 CB PRO A 9 7.573 5.495 3.115 1.00 62.13 C ATOM 119 CG PRO A 9 8.765 5.963 2.353 1.00 32.31 C ATOM 120 CD PRO A 9 9.179 4.808 1.484 1.00 33.14 C ATOM 0 HA PRO A 9 6.346 3.714 2.665 1.00 22.54 H new ATOM 0 HB2 PRO A 9 6.932 6.330 3.398 1.00 62.13 H new ATOM 0 HB3 PRO A 9 7.865 4.991 4.036 1.00 62.13 H new ATOM 0 HG2 PRO A 9 8.524 6.838 1.750 1.00 32.31 H new ATOM 0 HG3 PRO A 9 9.571 6.253 3.028 1.00 32.31 H new ATOM 0 HD2 PRO A 9 9.603 5.148 0.539 1.00 33.14 H new ATOM 0 HD3 PRO A 9 9.936 4.191 1.969 1.00 33.14 H new ATOM 128 N PRO A 10 4.495 5.017 1.781 1.00 31.20 N ATOM 129 CA PRO A 10 4.170 4.087 2.866 1.00 61.42 C ATOM 130 C PRO A 10 4.454 2.637 2.491 1.00 22.55 C ATOM 131 O PRO A 10 4.196 2.214 1.364 1.00 33.43 O ATOM 132 CB PRO A 10 2.670 4.300 3.078 1.00 54.50 C ATOM 133 CG PRO A 10 2.169 4.804 1.769 1.00 31.25 C ATOM 134 CD PRO A 10 3.291 5.616 1.182 1.00 73.31 C ATOM 0 HA PRO A 10 4.771 4.273 3.756 1.00 61.42 H new ATOM 0 HB2 PRO A 10 2.174 3.371 3.360 1.00 54.50 H new ATOM 0 HB3 PRO A 10 2.481 5.017 3.877 1.00 54.50 H new ATOM 0 HG2 PRO A 10 1.898 3.979 1.111 1.00 31.25 H new ATOM 0 HG3 PRO A 10 1.274 5.413 1.901 1.00 31.25 H new ATOM 0 HD2 PRO A 10 3.308 5.550 0.094 1.00 73.31 H new ATOM 0 HD3 PRO A 10 3.199 6.672 1.436 1.00 73.31 H new ATOM 142 N PHE A 11 4.989 1.879 3.443 1.00 51.21 N ATOM 143 CA PHE A 11 5.310 0.475 3.212 1.00 11.51 C ATOM 144 C PHE A 11 4.052 -0.322 2.874 1.00 71.31 C ATOM 145 O PHE A 11 4.120 -1.358 2.212 1.00 53.13 O ATOM 146 CB PHE A 11 5.991 -0.124 4.444 1.00 32.01 C ATOM 147 CG PHE A 11 7.084 0.740 5.004 1.00 13.10 C ATOM 148 CD1 PHE A 11 8.004 1.347 4.164 1.00 44.03 C ATOM 149 CD2 PHE A 11 7.192 0.944 6.370 1.00 33.42 C ATOM 150 CE1 PHE A 11 9.011 2.143 4.677 1.00 43.31 C ATOM 151 CE2 PHE A 11 8.197 1.740 6.888 1.00 22.13 C ATOM 152 CZ PHE A 11 9.108 2.338 6.040 1.00 30.41 C ATOM 0 H PHE A 11 5.209 2.213 4.381 1.00 51.21 H new ATOM 0 HA PHE A 11 5.993 0.419 2.365 1.00 11.51 H new ATOM 0 HB2 PHE A 11 5.241 -0.294 5.217 1.00 32.01 H new ATOM 0 HB3 PHE A 11 6.406 -1.097 4.183 1.00 32.01 H new ATOM 0 HD1 PHE A 11 7.933 1.196 3.097 1.00 44.03 H new ATOM 0 HD2 PHE A 11 6.484 0.476 7.038 1.00 33.42 H new ATOM 0 HE1 PHE A 11 9.721 2.612 4.012 1.00 43.31 H new ATOM 0 HE2 PHE A 11 8.269 1.894 7.955 1.00 22.13 H new ATOM 0 HZ PHE A 11 9.896 2.958 6.443 1.00 30.41 H new ATOM 162 N PHE A 12 2.906 0.170 3.333 1.00 63.21 N ATOM 163 CA PHE A 12 1.633 -0.496 3.082 1.00 24.22 C ATOM 164 C PHE A 12 0.578 0.505 2.621 1.00 23.40 C ATOM 165 O PHE A 12 0.348 1.527 3.270 1.00 0.11 O ATOM 166 CB PHE A 12 1.153 -1.217 4.343 1.00 73.21 C ATOM 167 CG PHE A 12 0.159 -2.309 4.067 1.00 74.21 C ATOM 168 CD1 PHE A 12 0.556 -3.489 3.461 1.00 30.35 C ATOM 169 CD2 PHE A 12 -1.174 -2.154 4.414 1.00 64.34 C ATOM 170 CE1 PHE A 12 -0.356 -4.496 3.206 1.00 23.34 C ATOM 171 CE2 PHE A 12 -2.090 -3.157 4.162 1.00 32.31 C ATOM 172 CZ PHE A 12 -1.681 -4.329 3.557 1.00 34.44 C ATOM 0 H PHE A 12 2.833 1.027 3.881 1.00 63.21 H new ATOM 0 HA PHE A 12 1.784 -1.229 2.289 1.00 24.22 H new ATOM 0 HB2 PHE A 12 2.014 -1.642 4.859 1.00 73.21 H new ATOM 0 HB3 PHE A 12 0.703 -0.490 5.019 1.00 73.21 H new ATOM 0 HD1 PHE A 12 1.591 -3.624 3.184 1.00 30.35 H new ATOM 0 HD2 PHE A 12 -1.500 -1.239 4.886 1.00 64.34 H new ATOM 0 HE1 PHE A 12 -0.033 -5.412 2.733 1.00 23.34 H new ATOM 0 HE2 PHE A 12 -3.126 -3.025 4.438 1.00 32.31 H new ATOM 0 HZ PHE A 12 -2.396 -5.114 3.359 1.00 34.44 H new ATOM 182 N THR A 13 -0.062 0.206 1.495 1.00 72.12 N ATOM 183 CA THR A 13 -1.091 1.078 0.946 1.00 34.21 C ATOM 184 C THR A 13 -2.404 0.328 0.753 1.00 42.10 C ATOM 185 O THR A 13 -2.410 -0.855 0.409 1.00 70.11 O ATOM 186 CB THR A 13 -0.656 1.682 -0.403 1.00 45.41 C ATOM 187 OG1 THR A 13 0.534 2.460 -0.231 1.00 51.45 O ATOM 188 CG2 THR A 13 -1.757 2.552 -0.988 1.00 74.55 C ATOM 0 H THR A 13 0.115 -0.635 0.945 1.00 72.12 H new ATOM 0 HA THR A 13 -1.238 1.883 1.666 1.00 34.21 H new ATOM 0 HB THR A 13 -0.457 0.863 -1.094 1.00 45.41 H new ATOM 0 HG1 THR A 13 0.805 2.839 -1.093 1.00 51.45 H new ATOM 0 HG21 THR A 13 -1.426 2.967 -1.940 1.00 74.55 H new ATOM 0 HG22 THR A 13 -2.651 1.949 -1.146 1.00 74.55 H new ATOM 0 HG23 THR A 13 -1.984 3.364 -0.298 1.00 74.55 H new ATOM 196 N CYS A 14 -3.516 1.021 0.977 1.00 64.14 N ATOM 197 CA CYS A 14 -4.835 0.420 0.829 1.00 11.00 C ATOM 198 C CYS A 14 -5.668 1.181 -0.199 1.00 23.24 C ATOM 199 O CYS A 14 -5.320 2.296 -0.594 1.00 44.34 O ATOM 200 CB CYS A 14 -5.562 0.397 2.175 1.00 14.41 C ATOM 201 SG CYS A 14 -4.908 -0.829 3.353 1.00 33.11 S ATOM 0 H CYS A 14 -3.529 2.000 1.262 1.00 64.14 H new ATOM 0 HA CYS A 14 -4.703 -0.603 0.477 1.00 11.00 H new ATOM 0 HB2 CYS A 14 -5.500 1.387 2.626 1.00 14.41 H new ATOM 0 HB3 CYS A 14 -6.618 0.191 2.002 1.00 14.41 H new ATOM 206 N THR A 15 -6.767 0.573 -0.630 1.00 54.33 N ATOM 207 CA THR A 15 -7.650 1.192 -1.611 1.00 3.14 C ATOM 208 C THR A 15 -9.065 1.338 -1.065 1.00 24.34 C ATOM 209 O THR A 15 -9.502 0.581 -0.198 1.00 55.12 O ATOM 210 CB THR A 15 -7.697 0.376 -2.917 1.00 30.04 C ATOM 211 OG1 THR A 15 -8.177 -0.947 -2.651 1.00 33.30 O ATOM 212 CG2 THR A 15 -6.320 0.302 -3.560 1.00 43.24 C ATOM 0 H THR A 15 -7.068 -0.349 -0.315 1.00 54.33 H new ATOM 0 HA THR A 15 -7.243 2.181 -1.822 1.00 3.14 H new ATOM 0 HB THR A 15 -8.376 0.876 -3.608 1.00 30.04 H new ATOM 0 HG1 THR A 15 -7.502 -1.444 -2.143 1.00 33.30 H new ATOM 0 HG21 THR A 15 -6.379 -0.279 -4.480 1.00 43.24 H new ATOM 0 HG22 THR A 15 -5.970 1.309 -3.788 1.00 43.24 H new ATOM 0 HG23 THR A 15 -5.623 -0.177 -2.873 1.00 43.24 H new ATOM 220 N PRO A 16 -9.799 2.334 -1.582 1.00 12.40 N ATOM 221 CA PRO A 16 -11.178 2.602 -1.160 1.00 3.13 C ATOM 222 C PRO A 16 -12.146 1.518 -1.621 1.00 64.13 C ATOM 223 O PRO A 16 -13.258 1.405 -1.105 1.00 34.01 O ATOM 224 CB PRO A 16 -11.504 3.934 -1.841 1.00 41.20 C ATOM 225 CG PRO A 16 -10.603 3.985 -3.026 1.00 2.33 C ATOM 226 CD PRO A 16 -9.341 3.275 -2.618 1.00 54.31 C ATOM 0 HA PRO A 16 -11.275 2.627 -0.075 1.00 3.13 H new ATOM 0 HB2 PRO A 16 -12.552 3.981 -2.138 1.00 41.20 H new ATOM 0 HB3 PRO A 16 -11.325 4.775 -1.171 1.00 41.20 H new ATOM 0 HG2 PRO A 16 -11.063 3.500 -3.887 1.00 2.33 H new ATOM 0 HG3 PRO A 16 -10.395 5.015 -3.314 1.00 2.33 H new ATOM 0 HD2 PRO A 16 -8.883 2.755 -3.459 1.00 54.31 H new ATOM 0 HD3 PRO A 16 -8.597 3.970 -2.229 1.00 54.31 H new ATOM 234 N ASP A 17 -11.716 0.721 -2.594 1.00 74.34 N ATOM 235 CA ASP A 17 -12.545 -0.356 -3.122 1.00 22.11 C ATOM 236 C ASP A 17 -12.702 -1.474 -2.096 1.00 75.21 C ATOM 237 O ASP A 17 -13.804 -1.980 -1.881 1.00 41.23 O ATOM 238 CB ASP A 17 -11.935 -0.911 -4.410 1.00 11.13 C ATOM 239 CG ASP A 17 -12.963 -1.597 -5.289 1.00 34.13 C ATOM 240 OD1 ASP A 17 -13.391 -2.717 -4.940 1.00 0.24 O ATOM 241 OD2 ASP A 17 -13.342 -1.011 -6.325 1.00 54.21 O ATOM 0 H ASP A 17 -10.799 0.801 -3.033 1.00 74.34 H new ATOM 0 HA ASP A 17 -13.532 0.052 -3.342 1.00 22.11 H new ATOM 0 HB2 ASP A 17 -11.469 -0.098 -4.967 1.00 11.13 H new ATOM 0 HB3 ASP A 17 -11.145 -1.619 -4.159 1.00 11.13 H new TER 246 ASP A 17