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 -70:sc= 1.22 USER MOD Single : A 4 TYR OH : rot 180:sc= -1.36 USER MOD Single : A 6 THR OG1 : rot 137:sc= 0.127 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 -11.592 -1.991 -1.579 1.00 5.42 N ATOM 2 CA GLY A 1 -11.528 -2.781 -0.363 1.00 33.15 C ATOM 3 C GLY A 1 -10.394 -3.785 -0.382 1.00 43.03 C ATOM 4 O GLY A 1 -10.599 -4.969 -0.114 1.00 51.52 O ATOM 0 H2 GLY A 1 -12.384 -1.320 -1.516 1.00 5.42 H new ATOM 0 HA2 GLY A 1 -11.406 -2.116 0.492 1.00 33.15 H new ATOM 0 HA3 GLY A 1 -12.473 -3.307 -0.225 1.00 33.15 H new ATOM 8 N ASP A 2 -9.193 -3.313 -0.700 1.00 50.01 N ATOM 9 CA ASP A 2 -8.021 -4.179 -0.754 1.00 65.24 C ATOM 10 C ASP A 2 -6.739 -3.368 -0.597 1.00 62.30 C ATOM 11 O ASP A 2 -6.705 -2.174 -0.899 1.00 5.52 O ATOM 12 CB ASP A 2 -7.992 -4.953 -2.073 1.00 64.01 C ATOM 13 CG ASP A 2 -6.865 -5.965 -2.125 1.00 44.14 C ATOM 14 OD1 ASP A 2 -6.849 -6.880 -1.275 1.00 5.43 O ATOM 15 OD2 ASP A 2 -5.999 -5.844 -3.017 1.00 62.52 O ATOM 0 H ASP A 2 -9.006 -2.336 -0.924 1.00 50.01 H new ATOM 0 HA ASP A 2 -8.085 -4.887 0.072 1.00 65.24 H new ATOM 0 HB2 ASP A 2 -8.944 -5.466 -2.211 1.00 64.01 H new ATOM 0 HB3 ASP A 2 -7.885 -4.252 -2.900 1.00 64.01 H new ATOM 20 N CYS A 3 -5.685 -4.024 -0.121 1.00 33.32 N ATOM 21 CA CYS A 3 -4.400 -3.364 0.078 1.00 30.11 C ATOM 22 C CYS A 3 -3.278 -4.141 -0.604 1.00 12.32 C ATOM 23 O CYS A 3 -3.485 -5.255 -1.086 1.00 42.11 O ATOM 24 CB CYS A 3 -4.102 -3.222 1.572 1.00 13.11 C ATOM 25 SG CYS A 3 -5.497 -2.579 2.550 1.00 72.04 S ATOM 0 H CYS A 3 -5.696 -5.012 0.134 1.00 33.32 H new ATOM 0 HA CYS A 3 -4.456 -2.372 -0.371 1.00 30.11 H new ATOM 0 HB2 CYS A 3 -3.813 -4.195 1.968 1.00 13.11 H new ATOM 0 HB3 CYS A 3 -3.246 -2.559 1.700 1.00 13.11 H new ATOM 30 N TYR A 4 -2.091 -3.547 -0.640 1.00 12.21 N ATOM 31 CA TYR A 4 -0.936 -4.182 -1.265 1.00 74.20 C ATOM 32 C TYR A 4 0.355 -3.774 -0.562 1.00 5.14 C ATOM 33 O TYR A 4 0.434 -2.708 0.047 1.00 1.41 O ATOM 34 CB TYR A 4 -0.863 -3.810 -2.746 1.00 14.55 C ATOM 35 CG TYR A 4 -1.014 -2.329 -3.009 1.00 64.42 C ATOM 36 CD1 TYR A 4 -2.270 -1.741 -3.087 1.00 41.33 C ATOM 37 CD2 TYR A 4 0.101 -1.516 -3.175 1.00 24.11 C ATOM 38 CE1 TYR A 4 -2.412 -0.388 -3.326 1.00 32.31 C ATOM 39 CE2 TYR A 4 -0.031 -0.162 -3.414 1.00 61.30 C ATOM 40 CZ TYR A 4 -1.290 0.397 -3.489 1.00 62.51 C ATOM 41 OH TYR A 4 -1.427 1.746 -3.725 1.00 13.32 O ATOM 0 H TYR A 4 -1.903 -2.626 -0.244 1.00 12.21 H new ATOM 0 HA TYR A 4 -1.053 -5.262 -1.174 1.00 74.20 H new ATOM 0 HB2 TYR A 4 0.092 -4.146 -3.149 1.00 14.55 H new ATOM 0 HB3 TYR A 4 -1.643 -4.347 -3.285 1.00 14.55 H new ATOM 0 HD1 TYR A 4 -3.151 -2.352 -2.959 1.00 41.33 H new ATOM 0 HD2 TYR A 4 1.088 -1.951 -3.116 1.00 24.11 H new ATOM 0 HE1 TYR A 4 -3.396 0.053 -3.385 1.00 32.31 H new ATOM 0 HE2 TYR A 4 0.846 0.455 -3.541 1.00 61.30 H new ATOM 0 HH TYR A 4 -0.541 2.154 -3.815 1.00 13.32 H new ATOM 51 N TRP A 5 1.366 -4.632 -0.654 1.00 13.31 N ATOM 52 CA TRP A 5 2.655 -4.363 -0.028 1.00 13.13 C ATOM 53 C TRP A 5 3.556 -3.560 -0.961 1.00 74.22 C ATOM 54 O TRP A 5 3.523 -3.740 -2.179 1.00 73.41 O ATOM 55 CB TRP A 5 3.341 -5.673 0.360 1.00 10.33 C ATOM 56 CG TRP A 5 4.814 -5.528 0.592 1.00 33.43 C ATOM 57 CD1 TRP A 5 5.820 -6.032 -0.183 1.00 72.30 C ATOM 58 CD2 TRP A 5 5.447 -4.831 1.671 1.00 45.40 C ATOM 59 NE1 TRP A 5 7.040 -5.692 0.352 1.00 13.12 N ATOM 60 CE2 TRP A 5 6.838 -4.954 1.488 1.00 42.00 C ATOM 61 CE3 TRP A 5 4.973 -4.115 2.774 1.00 2.41 C ATOM 62 CZ2 TRP A 5 7.757 -4.389 2.368 1.00 21.24 C ATOM 63 CZ3 TRP A 5 5.887 -3.554 3.646 1.00 21.00 C ATOM 64 CH2 TRP A 5 7.266 -3.693 3.439 1.00 12.13 C ATOM 0 H TRP A 5 1.317 -5.519 -1.156 1.00 13.31 H new ATOM 0 HA TRP A 5 2.477 -3.774 0.872 1.00 13.13 H new ATOM 0 HB2 TRP A 5 2.875 -6.064 1.264 1.00 10.33 H new ATOM 0 HB3 TRP A 5 3.175 -6.408 -0.428 1.00 10.33 H new ATOM 0 HD1 TRP A 5 5.678 -6.612 -1.083 1.00 72.30 H new ATOM 0 HE1 TRP A 5 7.949 -5.948 -0.035 1.00 13.12 H new ATOM 0 HE3 TRP A 5 3.912 -4.002 2.942 1.00 2.41 H new ATOM 0 HZ2 TRP A 5 8.820 -4.496 2.211 1.00 21.24 H new ATOM 0 HZ3 TRP A 5 5.532 -2.999 4.502 1.00 21.00 H new ATOM 0 HH2 TRP A 5 7.955 -3.242 4.138 1.00 12.13 H new ATOM 75 N THR A 6 4.360 -2.674 -0.382 1.00 1.33 N ATOM 76 CA THR A 6 5.269 -1.843 -1.163 1.00 62.35 C ATOM 77 C THR A 6 6.575 -1.606 -0.414 1.00 21.55 C ATOM 78 O THR A 6 6.614 -1.648 0.816 1.00 5.12 O ATOM 79 CB THR A 6 4.633 -0.483 -1.506 1.00 70.12 C ATOM 80 OG1 THR A 6 4.302 0.220 -0.304 1.00 74.33 O ATOM 81 CG2 THR A 6 3.382 -0.670 -2.352 1.00 55.03 C ATOM 0 H THR A 6 4.401 -2.513 0.624 1.00 1.33 H new ATOM 0 HA THR A 6 5.475 -2.382 -2.088 1.00 62.35 H new ATOM 0 HB THR A 6 5.356 0.098 -2.078 1.00 70.12 H new ATOM 0 HG1 THR A 6 4.564 1.160 -0.392 1.00 74.33 H new ATOM 0 HG21 THR A 6 2.950 0.304 -2.582 1.00 55.03 H new ATOM 0 HG22 THR A 6 3.643 -1.180 -3.280 1.00 55.03 H new ATOM 0 HG23 THR A 6 2.656 -1.268 -1.801 1.00 55.03 H new ATOM 89 N SER A 7 7.644 -1.354 -1.164 1.00 73.53 N ATOM 90 CA SER A 7 8.954 -1.112 -0.570 1.00 72.32 C ATOM 91 C SER A 7 9.037 0.298 0.006 1.00 24.54 C ATOM 92 O SER A 7 9.208 0.480 1.212 1.00 31.23 O ATOM 93 CB SER A 7 10.055 -1.314 -1.613 1.00 15.24 C ATOM 94 OG SER A 7 11.269 -1.713 -1.002 1.00 2.50 O ATOM 0 H SER A 7 7.628 -1.312 -2.183 1.00 73.53 H new ATOM 0 HA SER A 7 9.096 -1.826 0.241 1.00 72.32 H new ATOM 0 HB2 SER A 7 9.742 -2.069 -2.335 1.00 15.24 H new ATOM 0 HB3 SER A 7 10.210 -0.388 -2.167 1.00 15.24 H new ATOM 0 HG SER A 7 11.956 -1.837 -1.690 1.00 2.50 H new ATOM 100 N THR A 8 8.915 1.296 -0.864 1.00 15.41 N ATOM 101 CA THR A 8 8.977 2.690 -0.445 1.00 44.11 C ATOM 102 C THR A 8 7.763 3.065 0.397 1.00 54.54 C ATOM 103 O THR A 8 6.686 2.482 0.270 1.00 54.13 O ATOM 104 CB THR A 8 9.062 3.638 -1.655 1.00 62.30 C ATOM 105 OG1 THR A 8 7.912 3.469 -2.491 1.00 13.35 O ATOM 106 CG2 THR A 8 10.324 3.375 -2.462 1.00 62.31 C ATOM 0 H THR A 8 8.772 1.164 -1.865 1.00 15.41 H new ATOM 0 HA THR A 8 9.880 2.799 0.155 1.00 44.11 H new ATOM 0 HB THR A 8 9.094 4.662 -1.284 1.00 62.30 H new ATOM 0 HG1 THR A 8 7.973 4.077 -3.257 1.00 13.35 H new ATOM 0 HG21 THR A 8 10.361 4.057 -3.311 1.00 62.31 H new ATOM 0 HG22 THR A 8 11.199 3.533 -1.831 1.00 62.31 H new ATOM 0 HG23 THR A 8 10.318 2.346 -2.823 1.00 62.31 H new ATOM 114 N PRO A 9 7.936 4.063 1.277 1.00 1.13 N ATOM 115 CA PRO A 9 6.864 4.539 2.155 1.00 0.14 C ATOM 116 C PRO A 9 5.770 5.275 1.388 1.00 64.11 C ATOM 117 O PRO A 9 6.036 6.055 0.474 1.00 32.22 O ATOM 118 CB PRO A 9 7.585 5.496 3.107 1.00 71.21 C ATOM 119 CG PRO A 9 8.779 5.960 2.347 1.00 2.03 C ATOM 120 CD PRO A 9 9.193 4.803 1.481 1.00 12.14 C ATOM 0 HA PRO A 9 6.354 3.718 2.659 1.00 0.14 H new ATOM 0 HB2 PRO A 9 6.945 6.332 3.387 1.00 71.21 H new ATOM 0 HB3 PRO A 9 7.874 4.993 4.030 1.00 71.21 H new ATOM 0 HG2 PRO A 9 8.541 6.835 1.742 1.00 2.03 H new ATOM 0 HG3 PRO A 9 9.584 6.249 3.023 1.00 2.03 H new ATOM 0 HD2 PRO A 9 9.619 5.140 0.536 1.00 12.14 H new ATOM 0 HD3 PRO A 9 9.948 4.186 1.968 1.00 12.14 H new ATOM 128 N PRO A 10 4.509 5.021 1.767 1.00 14.02 N ATOM 129 CA PRO A 10 4.179 4.093 2.853 1.00 23.01 C ATOM 130 C PRO A 10 4.463 2.642 2.481 1.00 55.31 C ATOM 131 O PRO A 10 4.206 2.218 1.355 1.00 3.33 O ATOM 132 CB PRO A 10 2.678 4.308 3.061 1.00 74.41 C ATOM 133 CG PRO A 10 2.183 4.811 1.749 1.00 13.11 C ATOM 134 CD PRO A 10 3.306 5.621 1.164 1.00 12.32 C ATOM 0 HA PRO A 10 4.777 4.280 3.745 1.00 23.01 H new ATOM 0 HB2 PRO A 10 2.180 3.380 3.343 1.00 74.41 H new ATOM 0 HB3 PRO A 10 2.488 5.027 3.858 1.00 74.41 H new ATOM 0 HG2 PRO A 10 1.914 3.985 1.091 1.00 13.11 H new ATOM 0 HG3 PRO A 10 1.288 5.420 1.877 1.00 13.11 H new ATOM 0 HD2 PRO A 10 3.326 5.554 0.076 1.00 12.32 H new ATOM 0 HD3 PRO A 10 3.214 6.677 1.417 1.00 12.32 H new ATOM 142 N PHE A 11 4.993 1.884 3.436 1.00 31.44 N ATOM 143 CA PHE A 11 5.311 0.479 3.208 1.00 22.42 C ATOM 144 C PHE A 11 4.054 -0.315 2.869 1.00 63.14 C ATOM 145 O PHE A 11 4.120 -1.347 2.201 1.00 45.33 O ATOM 146 CB PHE A 11 5.990 -0.118 4.442 1.00 42.03 C ATOM 147 CG PHE A 11 7.083 0.745 5.004 1.00 13.33 C ATOM 148 CD1 PHE A 11 8.007 1.348 4.165 1.00 14.23 C ATOM 149 CD2 PHE A 11 7.187 0.954 6.368 1.00 75.42 C ATOM 150 CE1 PHE A 11 9.014 2.143 4.678 1.00 52.13 C ATOM 151 CE2 PHE A 11 8.192 1.749 6.888 1.00 5.21 C ATOM 152 CZ PHE A 11 9.106 2.344 6.041 1.00 63.30 C ATOM 0 H PHE A 11 5.211 2.219 4.374 1.00 31.44 H new ATOM 0 HA PHE A 11 5.995 0.419 2.361 1.00 22.42 H new ATOM 0 HB2 PHE A 11 5.239 -0.287 5.214 1.00 42.03 H new ATOM 0 HB3 PHE A 11 6.405 -1.092 4.183 1.00 42.03 H new ATOM 0 HD1 PHE A 11 7.939 1.195 3.098 1.00 14.23 H new ATOM 0 HD2 PHE A 11 6.475 0.491 7.035 1.00 75.42 H new ATOM 0 HE1 PHE A 11 9.728 2.607 4.014 1.00 52.13 H new ATOM 0 HE2 PHE A 11 8.262 1.904 7.955 1.00 5.21 H new ATOM 0 HZ PHE A 11 9.892 2.966 6.444 1.00 63.30 H new ATOM 162 N PHE A 12 2.909 0.173 3.335 1.00 43.04 N ATOM 163 CA PHE A 12 1.636 -0.492 3.084 1.00 4.33 C ATOM 164 C PHE A 12 0.580 0.510 2.627 1.00 40.24 C ATOM 165 O PHE A 12 0.355 1.532 3.277 1.00 32.20 O ATOM 166 CB PHE A 12 1.157 -1.217 4.343 1.00 43.15 C ATOM 167 CG PHE A 12 0.163 -2.309 4.066 1.00 23.32 C ATOM 168 CD1 PHE A 12 0.566 -3.497 3.477 1.00 30.43 C ATOM 169 CD2 PHE A 12 -1.173 -2.146 4.393 1.00 2.24 C ATOM 170 CE1 PHE A 12 -0.345 -4.504 3.221 1.00 14.33 C ATOM 171 CE2 PHE A 12 -2.089 -3.150 4.139 1.00 20.31 C ATOM 172 CZ PHE A 12 -1.675 -4.329 3.551 1.00 70.31 C ATOM 0 H PHE A 12 2.837 1.027 3.889 1.00 43.04 H new ATOM 0 HA PHE A 12 1.787 -1.222 2.289 1.00 4.33 H new ATOM 0 HB2 PHE A 12 2.019 -1.643 4.857 1.00 43.15 H new ATOM 0 HB3 PHE A 12 0.708 -0.492 5.021 1.00 43.15 H new ATOM 0 HD1 PHE A 12 1.604 -3.637 3.215 1.00 30.43 H new ATOM 0 HD2 PHE A 12 -1.503 -1.225 4.851 1.00 2.24 H new ATOM 0 HE1 PHE A 12 -0.018 -5.426 2.764 1.00 14.33 H new ATOM 0 HE2 PHE A 12 -3.128 -3.012 4.400 1.00 20.31 H new ATOM 0 HZ PHE A 12 -2.390 -5.113 3.349 1.00 70.31 H new ATOM 182 N THR A 13 -0.066 0.210 1.505 1.00 34.45 N ATOM 183 CA THR A 13 -1.097 1.085 0.959 1.00 63.35 C ATOM 184 C THR A 13 -2.408 0.332 0.763 1.00 72.53 C ATOM 185 O THR A 13 -2.412 -0.847 0.413 1.00 44.21 O ATOM 186 CB THR A 13 -0.662 1.696 -0.386 1.00 23.40 C ATOM 187 OG1 THR A 13 0.526 2.475 -0.209 1.00 75.52 O ATOM 188 CG2 THR A 13 -1.765 2.568 -0.966 1.00 34.11 C ATOM 0 H THR A 13 0.106 -0.632 0.956 1.00 34.45 H new ATOM 0 HA THR A 13 -1.246 1.888 1.681 1.00 63.35 H new ATOM 0 HB THR A 13 -0.461 0.881 -1.082 1.00 23.40 H new ATOM 0 HG1 THR A 13 0.797 2.859 -1.069 1.00 75.52 H new ATOM 0 HG21 THR A 13 -1.435 2.989 -1.916 1.00 34.11 H new ATOM 0 HG22 THR A 13 -2.659 1.965 -1.127 1.00 34.11 H new ATOM 0 HG23 THR A 13 -1.993 3.376 -0.271 1.00 34.11 H new ATOM 196 N CYS A 14 -3.521 1.023 0.990 1.00 22.23 N ATOM 197 CA CYS A 14 -4.839 0.420 0.837 1.00 70.13 C ATOM 198 C CYS A 14 -5.670 1.183 -0.191 1.00 60.11 C ATOM 199 O CYS A 14 -5.316 2.292 -0.594 1.00 44.01 O ATOM 200 CB CYS A 14 -5.569 0.394 2.182 1.00 54.40 C ATOM 201 SG CYS A 14 -4.916 -0.833 3.359 1.00 52.44 S ATOM 0 H CYS A 14 -3.536 2.001 1.280 1.00 22.23 H new ATOM 0 HA CYS A 14 -4.705 -0.602 0.483 1.00 70.13 H new ATOM 0 HB2 CYS A 14 -5.509 1.384 2.635 1.00 54.40 H new ATOM 0 HB3 CYS A 14 -6.625 0.187 2.006 1.00 54.40 H new ATOM 206 N THR A 15 -6.779 0.582 -0.611 1.00 3.00 N ATOM 207 CA THR A 15 -7.660 1.202 -1.592 1.00 75.42 C ATOM 208 C THR A 15 -9.079 1.337 -1.049 1.00 3.32 C ATOM 209 O THR A 15 -9.515 0.571 -0.190 1.00 13.34 O ATOM 210 CB THR A 15 -7.699 0.394 -2.903 1.00 32.45 C ATOM 211 OG1 THR A 15 -8.172 -0.933 -2.648 1.00 30.44 O ATOM 212 CG2 THR A 15 -6.319 0.333 -3.541 1.00 42.21 C ATOM 0 H THR A 15 -7.088 -0.334 -0.286 1.00 3.00 H new ATOM 0 HA THR A 15 -7.256 2.193 -1.797 1.00 75.42 H new ATOM 0 HB THR A 15 -8.379 0.894 -3.592 1.00 32.45 H new ATOM 0 HG1 THR A 15 -7.496 -1.429 -2.141 1.00 30.44 H new ATOM 0 HG21 THR A 15 -6.371 -0.242 -4.465 1.00 42.21 H new ATOM 0 HG22 THR A 15 -5.975 1.344 -3.761 1.00 42.21 H new ATOM 0 HG23 THR A 15 -5.621 -0.146 -2.854 1.00 42.21 H new ATOM 220 N PRO A 16 -9.817 2.333 -1.562 1.00 41.35 N ATOM 221 CA PRO A 16 -11.199 2.589 -1.144 1.00 62.02 C ATOM 222 C PRO A 16 -12.159 1.503 -1.615 1.00 5.34 C ATOM 223 O PRO A 16 -13.269 1.375 -1.100 1.00 74.30 O ATOM 224 CB PRO A 16 -11.530 3.924 -1.816 1.00 64.20 C ATOM 225 CG PRO A 16 -10.625 3.989 -2.998 1.00 64.13 C ATOM 226 CD PRO A 16 -9.361 3.283 -2.590 1.00 62.12 C ATOM 0 HA PRO A 16 -11.300 2.605 -0.059 1.00 62.02 H new ATOM 0 HB2 PRO A 16 -12.577 3.967 -2.116 1.00 64.20 H new ATOM 0 HB3 PRO A 16 -11.358 4.761 -1.139 1.00 64.20 H new ATOM 0 HG2 PRO A 16 -11.079 3.508 -3.864 1.00 64.13 H new ATOM 0 HG3 PRO A 16 -10.422 5.023 -3.278 1.00 64.13 H new ATOM 0 HD2 PRO A 16 -8.897 2.771 -3.433 1.00 62.12 H new ATOM 0 HD3 PRO A 16 -8.622 3.979 -2.194 1.00 62.12 H new ATOM 234 N ASP A 17 -11.724 0.722 -2.598 1.00 44.35 N ATOM 235 CA ASP A 17 -12.544 -0.357 -3.138 1.00 33.31 C ATOM 236 C ASP A 17 -12.704 -1.481 -2.120 1.00 23.14 C ATOM 237 O ASP A 17 -13.801 -2.005 -1.926 1.00 61.54 O ATOM 238 CB ASP A 17 -11.925 -0.901 -4.427 1.00 75.23 C ATOM 239 CG ASP A 17 -12.022 0.083 -5.576 1.00 41.12 C ATOM 240 OD1 ASP A 17 -11.414 1.169 -5.481 1.00 62.25 O ATOM 241 OD2 ASP A 17 -12.706 -0.233 -6.572 1.00 52.41 O ATOM 0 H ASP A 17 -10.808 0.816 -3.037 1.00 44.35 H new ATOM 0 HA ASP A 17 -13.531 0.047 -3.362 1.00 33.31 H new ATOM 0 HB2 ASP A 17 -10.878 -1.145 -4.249 1.00 75.23 H new ATOM 0 HB3 ASP A 17 -12.426 -1.829 -4.704 1.00 75.23 H new