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= -1.36 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= -0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.586 -1.994 -1.560 1.00 72.35 N ATOM 2 CA GLY A 1 -11.527 -2.771 -0.335 1.00 13.21 C ATOM 3 C GLY A 1 -10.391 -3.775 -0.339 1.00 34.50 C ATOM 4 O GLY A 1 -10.590 -4.947 -0.021 1.00 21.13 O ATOM 0 H2 GLY A 1 -12.379 -1.323 -1.508 1.00 72.35 H new ATOM 0 HA2 GLY A 1 -11.409 -2.097 0.514 1.00 13.21 H new ATOM 0 HA3 GLY A 1 -12.472 -3.297 -0.196 1.00 13.21 H new ATOM 8 N ASP A 2 -9.199 -3.314 -0.701 1.00 1.31 N ATOM 9 CA ASP A 2 -8.027 -4.181 -0.746 1.00 73.41 C ATOM 10 C ASP A 2 -6.744 -3.369 -0.591 1.00 74.12 C ATOM 11 O ASP A 2 -6.713 -2.175 -0.891 1.00 33.33 O ATOM 12 CB ASP A 2 -7.994 -4.963 -2.059 1.00 2.50 C ATOM 13 CG ASP A 2 -8.905 -6.175 -2.034 1.00 4.22 C ATOM 14 OD1 ASP A 2 -8.545 -7.174 -1.376 1.00 21.04 O ATOM 15 OD2 ASP A 2 -9.977 -6.125 -2.672 1.00 75.13 O ATOM 0 H ASP A 2 -9.019 -2.346 -0.967 1.00 1.31 H new ATOM 0 HA ASP A 2 -8.094 -4.884 0.084 1.00 73.41 H new ATOM 0 HB2 ASP A 2 -8.290 -4.306 -2.877 1.00 2.50 H new ATOM 0 HB3 ASP A 2 -6.972 -5.284 -2.262 1.00 2.50 H new ATOM 20 N CYS A 3 -5.689 -4.023 -0.119 1.00 13.33 N ATOM 21 CA CYS A 3 -4.404 -3.363 0.077 1.00 4.12 C ATOM 22 C CYS A 3 -3.283 -4.141 -0.605 1.00 10.22 C ATOM 23 O CYS A 3 -3.489 -5.256 -1.086 1.00 73.03 O ATOM 24 CB CYS A 3 -4.105 -3.219 1.570 1.00 63.54 C ATOM 25 SG CYS A 3 -5.499 -2.576 2.550 1.00 71.52 S ATOM 0 H CYS A 3 -5.698 -5.011 0.135 1.00 13.33 H new ATOM 0 HA CYS A 3 -4.460 -2.372 -0.373 1.00 4.12 H new ATOM 0 HB2 CYS A 3 -3.814 -4.192 1.967 1.00 63.54 H new ATOM 0 HB3 CYS A 3 -3.250 -2.555 1.696 1.00 63.54 H new ATOM 30 N TYR A 4 -2.096 -3.546 -0.643 1.00 34.24 N ATOM 31 CA TYR A 4 -0.942 -4.181 -1.268 1.00 1.14 C ATOM 32 C TYR A 4 0.350 -3.775 -0.566 1.00 2.41 C ATOM 33 O TYR A 4 0.428 -2.711 0.048 1.00 31.22 O ATOM 34 CB TYR A 4 -0.869 -3.809 -2.750 1.00 33.51 C ATOM 35 CG TYR A 4 -1.018 -2.327 -3.010 1.00 22.23 C ATOM 36 CD1 TYR A 4 -2.274 -1.738 -3.088 1.00 5.14 C ATOM 37 CD2 TYR A 4 0.098 -1.515 -3.178 1.00 2.44 C ATOM 38 CE1 TYR A 4 -2.415 -0.385 -3.326 1.00 23.13 C ATOM 39 CE2 TYR A 4 -0.034 -0.161 -3.416 1.00 62.23 C ATOM 40 CZ TYR A 4 -1.292 0.400 -3.489 1.00 41.20 C ATOM 41 OH TYR A 4 -1.427 1.748 -3.726 1.00 24.23 O ATOM 0 H TYR A 4 -1.908 -2.625 -0.248 1.00 34.24 H new ATOM 0 HA TYR A 4 -1.060 -5.261 -1.177 1.00 1.14 H new ATOM 0 HB2 TYR A 4 0.086 -4.146 -3.154 1.00 33.51 H new ATOM 0 HB3 TYR A 4 -1.650 -4.344 -3.289 1.00 33.51 H new ATOM 0 HD1 TYR A 4 -3.155 -2.349 -2.960 1.00 5.14 H new ATOM 0 HD2 TYR A 4 1.085 -1.950 -3.121 1.00 2.44 H new ATOM 0 HE1 TYR A 4 -3.399 0.056 -3.384 1.00 23.13 H new ATOM 0 HE2 TYR A 4 0.843 0.456 -3.544 1.00 62.23 H new ATOM 0 HH TYR A 4 -0.540 2.155 -3.816 1.00 24.23 H new ATOM 51 N TRP A 5 1.361 -4.630 -0.661 1.00 3.45 N ATOM 52 CA TRP A 5 2.652 -4.362 -0.037 1.00 44.14 C ATOM 53 C TRP A 5 3.551 -3.558 -0.968 1.00 10.03 C ATOM 54 O TRP A 5 3.518 -3.735 -2.186 1.00 15.42 O ATOM 55 CB TRP A 5 3.338 -5.674 0.348 1.00 14.41 C ATOM 56 CG TRP A 5 4.812 -5.528 0.580 1.00 14.34 C ATOM 57 CD1 TRP A 5 5.817 -6.030 -0.196 1.00 42.14 C ATOM 58 CD2 TRP A 5 5.444 -4.833 1.660 1.00 63.02 C ATOM 59 NE1 TRP A 5 7.037 -5.691 0.337 1.00 40.24 N ATOM 60 CE2 TRP A 5 6.836 -4.956 1.476 1.00 74.13 C ATOM 61 CE3 TRP A 5 4.971 -4.119 2.764 1.00 22.41 C ATOM 62 CZ2 TRP A 5 7.755 -4.392 2.356 1.00 21.42 C ATOM 63 CZ3 TRP A 5 5.886 -3.560 3.637 1.00 14.12 C ATOM 64 CH2 TRP A 5 7.264 -3.698 3.428 1.00 32.53 C ATOM 0 H TRP A 5 1.312 -5.516 -1.164 1.00 3.45 H new ATOM 0 HA TRP A 5 2.476 -3.774 0.864 1.00 44.14 H new ATOM 0 HB2 TRP A 5 2.872 -6.068 1.252 1.00 14.41 H new ATOM 0 HB3 TRP A 5 3.173 -6.407 -0.441 1.00 14.41 H new ATOM 0 HD1 TRP A 5 5.674 -6.609 -1.097 1.00 42.14 H new ATOM 0 HE1 TRP A 5 7.945 -5.945 -0.052 1.00 40.24 H new ATOM 0 HE3 TRP A 5 3.910 -4.006 2.932 1.00 22.41 H new ATOM 0 HZ2 TRP A 5 8.818 -4.498 2.198 1.00 21.42 H new ATOM 0 HZ3 TRP A 5 5.532 -3.007 4.495 1.00 14.12 H new ATOM 0 HH2 TRP A 5 7.953 -3.247 4.127 1.00 32.53 H new ATOM 75 N THR A 6 4.356 -2.672 -0.388 1.00 1.54 N ATOM 76 CA THR A 6 5.264 -1.839 -1.168 1.00 42.32 C ATOM 77 C THR A 6 6.571 -1.604 -0.420 1.00 1.00 C ATOM 78 O THR A 6 6.612 -1.653 0.809 1.00 34.11 O ATOM 79 CB THR A 6 4.627 -0.478 -1.507 1.00 44.42 C ATOM 80 OG1 THR A 6 4.297 0.221 -0.303 1.00 73.52 O ATOM 81 CG2 THR A 6 3.375 -0.663 -2.351 1.00 54.41 C ATOM 0 H THR A 6 4.397 -2.513 0.619 1.00 1.54 H new ATOM 0 HA THR A 6 5.469 -2.375 -2.094 1.00 42.32 H new ATOM 0 HB THR A 6 5.349 0.105 -2.079 1.00 44.42 H new ATOM 0 HG1 THR A 6 4.586 1.155 -0.377 1.00 73.52 H new ATOM 0 HG21 THR A 6 2.942 0.311 -2.578 1.00 54.41 H new ATOM 0 HG22 THR A 6 3.634 -1.171 -3.280 1.00 54.41 H new ATOM 0 HG23 THR A 6 2.650 -1.262 -1.800 1.00 54.41 H new ATOM 89 N SER A 7 7.638 -1.347 -1.170 1.00 33.14 N ATOM 90 CA SER A 7 8.948 -1.106 -0.578 1.00 61.41 C ATOM 91 C SER A 7 9.032 0.303 0.002 1.00 1.50 C ATOM 92 O SER A 7 9.205 0.481 1.208 1.00 32.44 O ATOM 93 CB SER A 7 10.048 -1.305 -1.622 1.00 1.23 C ATOM 94 OG SER A 7 11.224 -0.597 -1.268 1.00 53.42 O ATOM 0 H SER A 7 7.621 -1.300 -2.189 1.00 33.14 H new ATOM 0 HA SER A 7 9.090 -1.823 0.231 1.00 61.41 H new ATOM 0 HB2 SER A 7 10.274 -2.367 -1.718 1.00 1.23 H new ATOM 0 HB3 SER A 7 9.695 -0.965 -2.596 1.00 1.23 H new ATOM 0 HG SER A 7 11.912 -0.742 -1.951 1.00 53.42 H new ATOM 100 N THR A 8 8.908 1.301 -0.866 1.00 34.45 N ATOM 101 CA THR A 8 8.971 2.695 -0.442 1.00 44.21 C ATOM 102 C THR A 8 7.757 3.068 0.401 1.00 54.03 C ATOM 103 O THR A 8 6.679 2.485 0.274 1.00 22.35 O ATOM 104 CB THR A 8 9.054 3.647 -1.650 1.00 3.34 C ATOM 105 OG1 THR A 8 7.904 3.479 -2.486 1.00 11.01 O ATOM 106 CG2 THR A 8 10.316 3.385 -2.459 1.00 24.10 C ATOM 0 H THR A 8 8.763 1.171 -1.867 1.00 34.45 H new ATOM 0 HA THR A 8 9.875 2.802 0.158 1.00 44.21 H new ATOM 0 HB THR A 8 9.085 4.670 -1.276 1.00 3.34 H new ATOM 0 HG1 THR A 8 7.964 4.089 -3.251 1.00 11.01 H new ATOM 0 HG21 THR A 8 10.353 4.069 -3.307 1.00 24.10 H new ATOM 0 HG22 THR A 8 11.191 3.541 -1.828 1.00 24.10 H new ATOM 0 HG23 THR A 8 10.309 2.357 -2.822 1.00 24.10 H new ATOM 114 N PRO A 9 7.931 4.063 1.282 1.00 14.00 N ATOM 115 CA PRO A 9 6.860 4.538 2.163 1.00 13.51 C ATOM 116 C PRO A 9 5.764 5.274 1.399 1.00 70.44 C ATOM 117 O PRO A 9 6.030 6.058 0.487 1.00 51.04 O ATOM 118 CB PRO A 9 7.581 5.493 3.117 1.00 71.24 C ATOM 119 CG PRO A 9 8.774 5.958 2.356 1.00 72.31 C ATOM 120 CD PRO A 9 9.188 4.804 1.487 1.00 31.11 C ATOM 0 HA PRO A 9 6.352 3.715 2.666 1.00 13.51 H new ATOM 0 HB2 PRO A 9 6.941 6.329 3.399 1.00 71.24 H new ATOM 0 HB3 PRO A 9 7.871 4.988 4.038 1.00 71.24 H new ATOM 0 HG2 PRO A 9 8.535 6.834 1.753 1.00 72.31 H new ATOM 0 HG3 PRO A 9 9.579 6.246 3.031 1.00 72.31 H new ATOM 0 HD2 PRO A 9 9.612 5.144 0.542 1.00 31.11 H new ATOM 0 HD3 PRO A 9 9.944 4.187 1.972 1.00 31.11 H new ATOM 128 N PRO A 10 4.504 5.020 1.778 1.00 41.44 N ATOM 129 CA PRO A 10 4.176 4.089 2.862 1.00 55.40 C ATOM 130 C PRO A 10 4.458 2.639 2.487 1.00 21.14 C ATOM 131 O PRO A 10 4.202 2.217 1.359 1.00 14.24 O ATOM 132 CB PRO A 10 2.674 4.303 3.072 1.00 34.33 C ATOM 133 CG PRO A 10 2.177 4.809 1.761 1.00 43.13 C ATOM 134 CD PRO A 10 3.300 5.621 1.177 1.00 65.52 C ATOM 0 HA PRO A 10 4.776 4.274 3.753 1.00 55.40 H new ATOM 0 HB2 PRO A 10 2.177 3.374 3.352 1.00 34.33 H new ATOM 0 HB3 PRO A 10 2.484 5.020 3.871 1.00 34.33 H new ATOM 0 HG2 PRO A 10 1.908 3.984 1.101 1.00 43.13 H new ATOM 0 HG3 PRO A 10 1.282 5.418 1.892 1.00 43.13 H new ATOM 0 HD2 PRO A 10 3.319 5.557 0.089 1.00 65.52 H new ATOM 0 HD3 PRO A 10 3.208 6.677 1.432 1.00 65.52 H new ATOM 142 N PHE A 11 4.990 1.879 3.439 1.00 11.14 N ATOM 143 CA PHE A 11 5.309 0.474 3.207 1.00 72.53 C ATOM 144 C PHE A 11 4.051 -0.320 2.868 1.00 30.22 C ATOM 145 O PHE A 11 4.117 -1.350 2.198 1.00 11.44 O ATOM 146 CB PHE A 11 5.988 -0.126 4.440 1.00 0.15 C ATOM 147 CG PHE A 11 7.081 0.737 5.002 1.00 32.54 C ATOM 148 CD1 PHE A 11 8.004 1.343 4.164 1.00 41.41 C ATOM 149 CD2 PHE A 11 7.186 0.943 6.368 1.00 44.02 C ATOM 150 CE1 PHE A 11 9.011 2.137 4.678 1.00 45.42 C ATOM 151 CE2 PHE A 11 8.192 1.736 6.888 1.00 74.15 C ATOM 152 CZ PHE A 11 9.105 2.335 6.042 1.00 52.31 C ATOM 0 H PHE A 11 5.209 2.212 4.378 1.00 11.14 H new ATOM 0 HA PHE A 11 5.993 0.417 2.360 1.00 72.53 H new ATOM 0 HB2 PHE A 11 5.237 -0.296 5.212 1.00 0.15 H new ATOM 0 HB3 PHE A 11 6.403 -1.100 4.179 1.00 0.15 H new ATOM 0 HD1 PHE A 11 7.935 1.193 3.097 1.00 41.41 H new ATOM 0 HD2 PHE A 11 6.474 0.479 7.034 1.00 44.02 H new ATOM 0 HE1 PHE A 11 9.724 2.603 4.014 1.00 45.42 H new ATOM 0 HE2 PHE A 11 8.264 1.887 7.955 1.00 74.15 H new ATOM 0 HZ PHE A 11 9.890 2.957 6.446 1.00 52.31 H new ATOM 162 N PHE A 12 2.907 0.166 3.336 1.00 72.23 N ATOM 163 CA PHE A 12 1.633 -0.498 3.084 1.00 22.01 C ATOM 164 C PHE A 12 0.577 0.504 2.629 1.00 71.43 C ATOM 165 O PHE A 12 0.347 1.523 3.283 1.00 65.23 O ATOM 166 CB PHE A 12 1.156 -1.224 4.343 1.00 54.24 C ATOM 167 CG PHE A 12 0.173 -2.326 4.063 1.00 61.42 C ATOM 168 CD1 PHE A 12 0.596 -3.523 3.510 1.00 45.34 C ATOM 169 CD2 PHE A 12 -1.171 -2.164 4.354 1.00 71.31 C ATOM 170 CE1 PHE A 12 -0.305 -4.539 3.252 1.00 2.34 C ATOM 171 CE2 PHE A 12 -2.077 -3.176 4.098 1.00 34.03 C ATOM 172 CZ PHE A 12 -1.643 -4.365 3.546 1.00 53.22 C ATOM 0 H PHE A 12 2.835 1.018 3.892 1.00 72.23 H new ATOM 0 HA PHE A 12 1.782 -1.226 2.287 1.00 22.01 H new ATOM 0 HB2 PHE A 12 2.019 -1.641 4.862 1.00 54.24 H new ATOM 0 HB3 PHE A 12 0.697 -0.501 5.018 1.00 54.24 H new ATOM 0 HD1 PHE A 12 1.641 -3.664 3.278 1.00 45.34 H new ATOM 0 HD2 PHE A 12 -1.515 -1.236 4.786 1.00 71.31 H new ATOM 0 HE1 PHE A 12 0.037 -5.468 2.821 1.00 2.34 H new ATOM 0 HE2 PHE A 12 -3.123 -3.037 4.329 1.00 34.03 H new ATOM 0 HZ PHE A 12 -2.349 -5.157 3.345 1.00 53.22 H new ATOM 182 N THR A 13 -0.064 0.210 1.503 1.00 15.14 N ATOM 183 CA THR A 13 -1.095 1.085 0.958 1.00 62.34 C ATOM 184 C THR A 13 -2.406 0.334 0.761 1.00 45.23 C ATOM 185 O THR A 13 -2.411 -0.847 0.409 1.00 71.51 O ATOM 186 CB THR A 13 -0.660 1.697 -0.387 1.00 5.21 C ATOM 187 OG1 THR A 13 0.529 2.475 -0.209 1.00 0.30 O ATOM 188 CG2 THR A 13 -1.762 2.569 -0.966 1.00 33.15 C ATOM 0 H THR A 13 0.113 -0.628 0.950 1.00 15.14 H new ATOM 0 HA THR A 13 -1.244 1.886 1.682 1.00 62.34 H new ATOM 0 HB THR A 13 -0.460 0.883 -1.084 1.00 5.21 H new ATOM 0 HG1 THR A 13 0.800 2.859 -1.069 1.00 0.30 H new ATOM 0 HG21 THR A 13 -1.432 2.990 -1.916 1.00 33.15 H new ATOM 0 HG22 THR A 13 -2.656 1.966 -1.128 1.00 33.15 H new ATOM 0 HG23 THR A 13 -1.990 3.377 -0.271 1.00 33.15 H new ATOM 196 N CYS A 14 -3.519 1.023 0.988 1.00 21.51 N ATOM 197 CA CYS A 14 -4.837 0.422 0.836 1.00 13.23 C ATOM 198 C CYS A 14 -5.667 1.185 -0.193 1.00 43.54 C ATOM 199 O CYS A 14 -5.319 2.299 -0.586 1.00 3.43 O ATOM 200 CB CYS A 14 -5.568 0.397 2.179 1.00 63.23 C ATOM 201 SG CYS A 14 -4.915 -0.830 3.358 1.00 33.43 S ATOM 0 H CYS A 14 -3.533 2.001 1.279 1.00 21.51 H new ATOM 0 HA CYS A 14 -4.704 -0.601 0.484 1.00 13.23 H new ATOM 0 HB2 CYS A 14 -5.509 1.387 2.631 1.00 63.23 H new ATOM 0 HB3 CYS A 14 -6.623 0.190 2.002 1.00 63.23 H new ATOM 206 N THR A 15 -6.769 0.577 -0.625 1.00 21.22 N ATOM 207 CA THR A 15 -7.648 1.198 -1.607 1.00 15.35 C ATOM 208 C THR A 15 -9.066 1.338 -1.065 1.00 3.10 C ATOM 209 O THR A 15 -9.505 0.575 -0.205 1.00 62.34 O ATOM 210 CB THR A 15 -7.688 0.387 -2.917 1.00 75.43 C ATOM 211 OG1 THR A 15 -8.165 -0.938 -2.657 1.00 44.22 O ATOM 212 CG2 THR A 15 -6.309 0.320 -3.554 1.00 11.13 C ATOM 0 H THR A 15 -7.073 -0.344 -0.310 1.00 21.22 H new ATOM 0 HA THR A 15 -7.242 2.188 -1.814 1.00 15.35 H new ATOM 0 HB THR A 15 -8.365 0.887 -3.609 1.00 75.43 H new ATOM 0 HG1 THR A 15 -7.500 -1.427 -2.129 1.00 44.22 H new ATOM 0 HG21 THR A 15 -6.362 -0.257 -4.477 1.00 11.13 H new ATOM 0 HG22 THR A 15 -5.962 1.329 -3.777 1.00 11.13 H new ATOM 0 HG23 THR A 15 -5.613 -0.160 -2.866 1.00 11.13 H new ATOM 220 N PRO A 16 -9.803 2.333 -1.581 1.00 24.52 N ATOM 221 CA PRO A 16 -11.183 2.595 -1.164 1.00 71.41 C ATOM 222 C PRO A 16 -12.145 1.509 -1.633 1.00 74.14 C ATOM 223 O PRO A 16 -13.264 1.398 -1.129 1.00 12.04 O ATOM 224 CB PRO A 16 -11.510 3.929 -1.840 1.00 50.04 C ATOM 225 CG PRO A 16 -10.605 3.988 -3.021 1.00 55.11 C ATOM 226 CD PRO A 16 -9.343 3.280 -2.611 1.00 74.14 C ATOM 0 HA PRO A 16 -11.285 2.616 -0.079 1.00 71.41 H new ATOM 0 HB2 PRO A 16 -12.557 3.974 -2.141 1.00 50.04 H new ATOM 0 HB3 PRO A 16 -11.336 4.768 -1.166 1.00 50.04 H new ATOM 0 HG2 PRO A 16 -11.060 3.505 -3.886 1.00 55.11 H new ATOM 0 HG3 PRO A 16 -10.399 5.020 -3.304 1.00 55.11 H new ATOM 0 HD2 PRO A 16 -8.880 2.765 -3.452 1.00 74.14 H new ATOM 0 HD3 PRO A 16 -8.602 3.975 -2.216 1.00 74.14 H new ATOM 234 N ASP A 17 -11.705 0.711 -2.598 1.00 24.34 N ATOM 235 CA ASP A 17 -12.527 -0.367 -3.134 1.00 3.53 C ATOM 236 C ASP A 17 -12.692 -1.485 -2.109 1.00 52.40 C ATOM 237 O ASP A 17 -13.795 -1.996 -1.905 1.00 32.44 O ATOM 238 CB ASP A 17 -11.906 -0.923 -4.417 1.00 12.04 C ATOM 239 CG ASP A 17 -11.707 0.147 -5.474 1.00 40.33 C ATOM 240 OD1 ASP A 17 -12.413 1.176 -5.416 1.00 23.42 O ATOM 241 OD2 ASP A 17 -10.846 -0.046 -6.358 1.00 72.23 O ATOM 0 H ASP A 17 -10.782 0.790 -3.026 1.00 24.34 H new ATOM 0 HA ASP A 17 -13.512 0.041 -3.364 1.00 3.53 H new ATOM 0 HB2 ASP A 17 -10.945 -1.382 -4.183 1.00 12.04 H new ATOM 0 HB3 ASP A 17 -12.546 -1.710 -4.816 1.00 12.04 H new