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= -0.0209 (180deg=-0.0209) 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 136: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= -0.171 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.591 -1.989 -1.572 1.00 31.24 N ATOM 2 CA GLY A 1 -11.527 -2.777 -0.356 1.00 32.51 C ATOM 3 C GLY A 1 -10.392 -3.782 -0.375 1.00 12.14 C ATOM 4 O GLY A 1 -10.599 -4.966 -0.109 1.00 4.02 O ATOM 0 H2 GLY A 1 -12.383 -1.318 -1.509 1.00 31.24 H new ATOM 0 HA2 GLY A 1 -11.404 -2.111 0.498 1.00 32.51 H new ATOM 0 HA3 GLY A 1 -12.472 -3.303 -0.217 1.00 32.51 H new ATOM 8 N ASP A 2 -9.192 -3.311 -0.695 1.00 13.02 N ATOM 9 CA ASP A 2 -8.020 -4.177 -0.749 1.00 1.52 C ATOM 10 C ASP A 2 -6.738 -3.367 -0.594 1.00 63.42 C ATOM 11 O ASP A 2 -6.704 -2.173 -0.894 1.00 10.31 O ATOM 12 CB ASP A 2 -7.993 -4.950 -2.069 1.00 2.41 C ATOM 13 CG ASP A 2 -6.762 -5.826 -2.201 1.00 42.22 C ATOM 14 OD1 ASP A 2 -6.590 -6.736 -1.364 1.00 65.32 O ATOM 15 OD2 ASP A 2 -5.974 -5.603 -3.143 1.00 61.41 O ATOM 0 H ASP A 2 -9.005 -2.334 -0.921 1.00 13.02 H new ATOM 0 HA ASP A 2 -8.083 -4.885 0.078 1.00 1.52 H new ATOM 0 HB2 ASP A 2 -8.886 -5.570 -2.142 1.00 2.41 H new ATOM 0 HB3 ASP A 2 -8.025 -4.246 -2.900 1.00 2.41 H new ATOM 20 N CYS A 3 -5.683 -4.024 -0.120 1.00 34.12 N ATOM 21 CA CYS A 3 -4.398 -3.365 0.078 1.00 21.44 C ATOM 22 C CYS A 3 -3.277 -4.144 -0.603 1.00 64.12 C ATOM 23 O CYS A 3 -3.484 -5.259 -1.084 1.00 71.23 O ATOM 24 CB CYS A 3 -4.101 -3.221 1.572 1.00 25.35 C ATOM 25 SG CYS A 3 -5.495 -2.575 2.550 1.00 31.11 S ATOM 0 H CYS A 3 -5.694 -5.012 0.134 1.00 34.12 H new ATOM 0 HA CYS A 3 -4.452 -2.374 -0.372 1.00 21.44 H new ATOM 0 HB2 CYS A 3 -3.813 -4.194 1.969 1.00 25.35 H new ATOM 0 HB3 CYS A 3 -3.245 -2.559 1.699 1.00 25.35 H new ATOM 30 N TYR A 4 -2.089 -3.550 -0.639 1.00 64.13 N ATOM 31 CA TYR A 4 -0.934 -4.188 -1.262 1.00 14.22 C ATOM 32 C TYR A 4 0.358 -3.780 -0.561 1.00 50.43 C ATOM 33 O TYR A 4 0.436 -2.714 0.049 1.00 72.44 O ATOM 34 CB TYR A 4 -0.861 -3.819 -2.745 1.00 51.33 C ATOM 35 CG TYR A 4 -1.011 -2.338 -3.009 1.00 71.35 C ATOM 36 CD1 TYR A 4 -2.268 -1.751 -3.089 1.00 21.42 C ATOM 37 CD2 TYR A 4 0.103 -1.526 -3.179 1.00 43.31 C ATOM 38 CE1 TYR A 4 -2.410 -0.397 -3.330 1.00 2.02 C ATOM 39 CE2 TYR A 4 -0.029 -0.172 -3.419 1.00 14.23 C ATOM 40 CZ TYR A 4 -1.288 0.388 -3.494 1.00 4.33 C ATOM 41 OH TYR A 4 -1.424 1.735 -3.736 1.00 60.41 O ATOM 0 H TYR A 4 -1.900 -2.628 -0.245 1.00 64.13 H new ATOM 0 HA TYR A 4 -1.052 -5.267 -1.167 1.00 14.22 H new ATOM 0 HB2 TYR A 4 0.094 -4.156 -3.148 1.00 51.33 H new ATOM 0 HB3 TYR A 4 -1.642 -4.356 -3.283 1.00 51.33 H new ATOM 0 HD1 TYR A 4 -3.149 -2.363 -2.961 1.00 21.42 H new ATOM 0 HD2 TYR A 4 1.090 -1.961 -3.123 1.00 43.31 H new ATOM 0 HE1 TYR A 4 -3.394 0.044 -3.390 1.00 2.02 H new ATOM 0 HE2 TYR A 4 0.848 0.445 -3.547 1.00 14.23 H new ATOM 0 HH TYR A 4 -0.537 2.142 -3.826 1.00 60.41 H new ATOM 51 N TRP A 5 1.369 -4.637 -0.654 1.00 54.01 N ATOM 52 CA TRP A 5 2.658 -4.366 -0.029 1.00 23.13 C ATOM 53 C TRP A 5 3.557 -3.562 -0.961 1.00 3.44 C ATOM 54 O TRP A 5 3.524 -3.741 -2.179 1.00 13.33 O ATOM 55 CB TRP A 5 3.345 -5.677 0.358 1.00 0.35 C ATOM 56 CG TRP A 5 4.819 -5.530 0.589 1.00 12.02 C ATOM 57 CD1 TRP A 5 5.825 -6.033 -0.186 1.00 50.41 C ATOM 58 CD2 TRP A 5 5.451 -4.834 1.669 1.00 4.42 C ATOM 59 NE1 TRP A 5 7.044 -5.693 0.347 1.00 61.21 N ATOM 60 CE2 TRP A 5 6.843 -4.956 1.484 1.00 60.05 C ATOM 61 CE3 TRP A 5 4.978 -4.119 2.772 1.00 1.03 C ATOM 62 CZ2 TRP A 5 7.762 -4.389 2.363 1.00 45.35 C ATOM 63 CZ3 TRP A 5 5.892 -3.557 3.643 1.00 45.11 C ATOM 64 CH2 TRP A 5 7.271 -3.695 3.434 1.00 51.14 C ATOM 0 H TRP A 5 1.321 -5.524 -1.155 1.00 54.01 H new ATOM 0 HA TRP A 5 2.481 -3.777 0.871 1.00 23.13 H new ATOM 0 HB2 TRP A 5 2.880 -6.069 1.263 1.00 0.35 H new ATOM 0 HB3 TRP A 5 3.179 -6.412 -0.430 1.00 0.35 H new ATOM 0 HD1 TRP A 5 5.683 -6.613 -1.086 1.00 50.41 H new ATOM 0 HE1 TRP A 5 7.952 -5.948 -0.041 1.00 61.21 H new ATOM 0 HE3 TRP A 5 3.917 -4.007 2.941 1.00 1.03 H new ATOM 0 HZ2 TRP A 5 8.825 -4.494 2.204 1.00 45.35 H new ATOM 0 HZ3 TRP A 5 5.538 -3.002 4.499 1.00 45.11 H new ATOM 0 HH2 TRP A 5 7.960 -3.244 4.133 1.00 51.14 H new ATOM 75 N THR A 6 4.361 -2.676 -0.384 1.00 71.41 N ATOM 76 CA THR A 6 5.268 -1.844 -1.163 1.00 21.43 C ATOM 77 C THR A 6 6.576 -1.606 -0.416 1.00 52.13 C ATOM 78 O THR A 6 6.617 -1.655 0.813 1.00 75.32 O ATOM 79 CB THR A 6 4.631 -0.484 -1.504 1.00 1.04 C ATOM 80 OG1 THR A 6 4.301 0.218 -0.301 1.00 53.01 O ATOM 81 CG2 THR A 6 3.378 -0.670 -2.348 1.00 23.43 C ATOM 0 H THR A 6 4.402 -2.516 0.623 1.00 71.41 H new ATOM 0 HA THR A 6 5.474 -2.383 -2.088 1.00 21.43 H new ATOM 0 HB THR A 6 5.354 0.097 -2.077 1.00 1.04 H new ATOM 0 HG1 THR A 6 4.573 1.156 -0.385 1.00 53.01 H new ATOM 0 HG21 THR A 6 2.945 0.304 -2.577 1.00 23.43 H new ATOM 0 HG22 THR A 6 3.637 -1.179 -3.276 1.00 23.43 H new ATOM 0 HG23 THR A 6 2.653 -1.269 -1.796 1.00 23.43 H new ATOM 89 N SER A 7 7.643 -1.348 -1.166 1.00 53.42 N ATOM 90 CA SER A 7 8.953 -1.106 -0.575 1.00 63.12 C ATOM 91 C SER A 7 9.036 0.303 0.004 1.00 75.55 C ATOM 92 O SER A 7 9.209 0.484 1.210 1.00 54.42 O ATOM 93 CB SER A 7 10.053 -1.305 -1.619 1.00 44.42 C ATOM 94 OG SER A 7 11.310 -1.521 -1.002 1.00 61.52 O ATOM 0 H SER A 7 7.625 -1.301 -2.185 1.00 53.42 H new ATOM 0 HA SER A 7 9.096 -1.822 0.234 1.00 63.12 H new ATOM 0 HB2 SER A 7 9.806 -2.155 -2.255 1.00 44.42 H new ATOM 0 HB3 SER A 7 10.108 -0.429 -2.265 1.00 44.42 H new ATOM 0 HG SER A 7 11.995 -1.647 -1.691 1.00 61.52 H new ATOM 100 N THR A 8 8.911 1.302 -0.866 1.00 42.15 N ATOM 101 CA THR A 8 8.972 2.695 -0.443 1.00 65.41 C ATOM 102 C THR A 8 7.757 3.068 0.399 1.00 4.12 C ATOM 103 O THR A 8 6.681 2.484 0.273 1.00 52.20 O ATOM 104 CB THR A 8 9.056 3.645 -1.652 1.00 21.51 C ATOM 105 OG1 THR A 8 7.906 3.477 -2.488 1.00 1.15 O ATOM 106 CG2 THR A 8 10.319 3.384 -2.459 1.00 21.04 C ATOM 0 H THR A 8 8.767 1.171 -1.867 1.00 42.15 H new ATOM 0 HA THR A 8 9.874 2.804 0.159 1.00 65.41 H new ATOM 0 HB THR A 8 9.087 4.669 -1.280 1.00 21.51 H new ATOM 0 HG1 THR A 8 7.966 4.086 -3.254 1.00 1.15 H new ATOM 0 HG21 THR A 8 10.356 4.067 -3.308 1.00 21.04 H new ATOM 0 HG22 THR A 8 11.193 3.542 -1.828 1.00 21.04 H new ATOM 0 HG23 THR A 8 10.314 2.356 -2.821 1.00 21.04 H new ATOM 114 N PRO A 9 7.931 4.065 1.279 1.00 42.23 N ATOM 115 CA PRO A 9 6.858 4.540 2.159 1.00 44.44 C ATOM 116 C PRO A 9 5.763 5.274 1.393 1.00 70.51 C ATOM 117 O PRO A 9 6.028 6.057 0.480 1.00 63.22 O ATOM 118 CB PRO A 9 7.578 5.497 3.112 1.00 62.11 C ATOM 119 CG PRO A 9 8.772 5.962 2.352 1.00 0.45 C ATOM 120 CD PRO A 9 9.187 4.806 1.484 1.00 75.23 C ATOM 0 HA PRO A 9 6.350 3.718 2.663 1.00 44.44 H new ATOM 0 HB2 PRO A 9 6.937 6.333 3.392 1.00 62.11 H new ATOM 0 HB3 PRO A 9 7.867 4.994 4.035 1.00 62.11 H new ATOM 0 HG2 PRO A 9 8.533 6.837 1.748 1.00 0.45 H new ATOM 0 HG3 PRO A 9 9.577 6.251 3.028 1.00 0.45 H new ATOM 0 HD2 PRO A 9 9.612 5.145 0.539 1.00 75.23 H new ATOM 0 HD3 PRO A 9 9.943 4.189 1.970 1.00 75.23 H new ATOM 128 N PRO A 10 4.502 5.020 1.773 1.00 2.53 N ATOM 129 CA PRO A 10 4.173 4.091 2.858 1.00 24.12 C ATOM 130 C PRO A 10 4.458 2.640 2.484 1.00 40.31 C ATOM 131 O PRO A 10 4.202 2.217 1.357 1.00 1.21 O ATOM 132 CB PRO A 10 2.673 4.305 3.066 1.00 1.52 C ATOM 133 CG PRO A 10 2.176 4.808 1.755 1.00 22.21 C ATOM 134 CD PRO A 10 3.299 5.619 1.170 1.00 70.23 C ATOM 0 HA PRO A 10 4.771 4.277 3.750 1.00 24.12 H new ATOM 0 HB2 PRO A 10 2.176 3.377 3.348 1.00 1.52 H new ATOM 0 HB3 PRO A 10 2.483 5.023 3.863 1.00 1.52 H new ATOM 0 HG2 PRO A 10 1.907 3.982 1.097 1.00 22.21 H new ATOM 0 HG3 PRO A 10 1.281 5.417 1.884 1.00 22.21 H new ATOM 0 HD2 PRO A 10 3.319 5.552 0.082 1.00 70.23 H new ATOM 0 HD3 PRO A 10 3.206 6.675 1.423 1.00 70.23 H new ATOM 142 N PHE A 11 4.989 1.881 3.438 1.00 35.33 N ATOM 143 CA PHE A 11 5.309 0.477 3.209 1.00 22.44 C ATOM 144 C PHE A 11 4.052 -0.318 2.869 1.00 65.32 C ATOM 145 O PHE A 11 4.119 -1.351 2.202 1.00 32.40 O ATOM 146 CB PHE A 11 5.987 -0.121 4.442 1.00 63.33 C ATOM 147 CG PHE A 11 7.080 0.743 5.005 1.00 12.13 C ATOM 148 CD1 PHE A 11 8.003 1.348 4.167 1.00 0.25 C ATOM 149 CD2 PHE A 11 7.185 0.950 6.370 1.00 73.44 C ATOM 150 CE1 PHE A 11 9.010 2.144 4.680 1.00 34.25 C ATOM 151 CE2 PHE A 11 8.189 1.745 6.890 1.00 11.34 C ATOM 152 CZ PHE A 11 9.103 2.342 6.043 1.00 43.22 C ATOM 0 H PHE A 11 5.207 2.215 4.377 1.00 35.33 H new ATOM 0 HA PHE A 11 5.994 0.419 2.363 1.00 22.44 H new ATOM 0 HB2 PHE A 11 5.236 -0.291 5.213 1.00 63.33 H new ATOM 0 HB3 PHE A 11 6.402 -1.095 4.182 1.00 63.33 H new ATOM 0 HD1 PHE A 11 7.935 1.196 3.100 1.00 0.25 H new ATOM 0 HD2 PHE A 11 6.474 0.485 7.036 1.00 73.44 H new ATOM 0 HE1 PHE A 11 9.723 2.610 4.016 1.00 34.25 H new ATOM 0 HE2 PHE A 11 8.259 1.899 7.957 1.00 11.34 H new ATOM 0 HZ PHE A 11 9.889 2.963 6.447 1.00 43.22 H new ATOM 162 N PHE A 12 2.907 0.170 3.333 1.00 60.13 N ATOM 163 CA PHE A 12 1.634 -0.496 3.081 1.00 20.15 C ATOM 164 C PHE A 12 0.578 0.506 2.624 1.00 32.24 C ATOM 165 O PHE A 12 0.350 1.527 3.275 1.00 54.25 O ATOM 166 CB PHE A 12 1.155 -1.220 4.341 1.00 14.33 C ATOM 167 CG PHE A 12 0.151 -2.302 4.064 1.00 51.21 C ATOM 168 CD1 PHE A 12 0.539 -3.492 3.470 1.00 22.42 C ATOM 169 CD2 PHE A 12 -1.183 -2.130 4.397 1.00 70.34 C ATOM 170 CE1 PHE A 12 -0.382 -4.490 3.214 1.00 72.33 C ATOM 171 CE2 PHE A 12 -2.109 -3.124 4.145 1.00 72.33 C ATOM 172 CZ PHE A 12 -1.708 -4.305 3.551 1.00 45.23 C ATOM 0 H PHE A 12 2.834 1.024 3.886 1.00 60.13 H new ATOM 0 HA PHE A 12 1.785 -1.226 2.286 1.00 20.15 H new ATOM 0 HB2 PHE A 12 2.015 -1.655 4.850 1.00 14.33 H new ATOM 0 HB3 PHE A 12 0.715 -0.493 5.023 1.00 14.33 H new ATOM 0 HD1 PHE A 12 1.575 -3.642 3.204 1.00 22.42 H new ATOM 0 HD2 PHE A 12 -1.503 -1.208 4.859 1.00 70.34 H new ATOM 0 HE1 PHE A 12 -0.065 -5.413 2.751 1.00 72.33 H new ATOM 0 HE2 PHE A 12 -3.145 -2.978 4.412 1.00 72.33 H new ATOM 0 HZ PHE A 12 -2.431 -5.082 3.351 1.00 45.23 H new ATOM 182 N THR A 13 -0.064 0.208 1.499 1.00 33.22 N ATOM 183 CA THR A 13 -1.095 1.082 0.952 1.00 31.23 C ATOM 184 C THR A 13 -2.406 0.331 0.757 1.00 43.34 C ATOM 185 O THR A 13 -2.411 -0.851 0.408 1.00 74.42 O ATOM 186 CB THR A 13 -0.660 1.690 -0.394 1.00 30.03 C ATOM 187 OG1 THR A 13 0.528 2.471 -0.219 1.00 42.12 O ATOM 188 CG2 THR A 13 -1.762 2.561 -0.977 1.00 75.04 C ATOM 0 H THR A 13 0.112 -0.632 0.948 1.00 33.22 H new ATOM 0 HA THR A 13 -1.244 1.885 1.674 1.00 31.23 H new ATOM 0 HB THR A 13 -0.459 0.873 -1.087 1.00 30.03 H new ATOM 0 HG1 THR A 13 0.799 2.852 -1.080 1.00 42.12 H new ATOM 0 HG21 THR A 13 -1.431 2.979 -1.928 1.00 75.04 H new ATOM 0 HG22 THR A 13 -2.656 1.958 -1.138 1.00 75.04 H new ATOM 0 HG23 THR A 13 -1.990 3.371 -0.284 1.00 75.04 H new ATOM 196 N CYS A 14 -3.518 1.022 0.984 1.00 54.32 N ATOM 197 CA CYS A 14 -4.838 0.420 0.833 1.00 61.44 C ATOM 198 C CYS A 14 -5.668 1.180 -0.196 1.00 21.03 C ATOM 199 O CYS A 14 -5.314 2.288 -0.601 1.00 31.22 O ATOM 200 CB CYS A 14 -5.568 0.397 2.178 1.00 32.05 C ATOM 201 SG CYS A 14 -4.916 -0.829 3.357 1.00 51.23 S ATOM 0 H CYS A 14 -3.532 2.000 1.273 1.00 54.32 H new ATOM 0 HA CYS A 14 -4.705 -0.603 0.482 1.00 61.44 H new ATOM 0 HB2 CYS A 14 -5.507 1.387 2.629 1.00 32.05 H new ATOM 0 HB3 CYS A 14 -6.624 0.191 2.003 1.00 32.05 H new ATOM 206 N THR A 15 -6.776 0.578 -0.617 1.00 72.12 N ATOM 207 CA THR A 15 -7.656 1.196 -1.600 1.00 73.41 C ATOM 208 C THR A 15 -9.073 1.338 -1.055 1.00 35.15 C ATOM 209 O THR A 15 -9.512 0.579 -0.192 1.00 41.12 O ATOM 210 CB THR A 15 -7.700 0.383 -2.907 1.00 44.42 C ATOM 211 OG1 THR A 15 -8.177 -0.942 -2.644 1.00 74.41 O ATOM 212 CG2 THR A 15 -6.321 0.313 -3.547 1.00 34.21 C ATOM 0 H THR A 15 -7.085 -0.338 -0.292 1.00 72.12 H new ATOM 0 HA THR A 15 -7.249 2.185 -1.811 1.00 73.41 H new ATOM 0 HB THR A 15 -8.379 0.883 -3.598 1.00 44.42 H new ATOM 0 HG1 THR A 15 -7.501 -1.438 -2.137 1.00 74.41 H new ATOM 0 HG21 THR A 15 -6.377 -0.266 -4.469 1.00 34.21 H new ATOM 0 HG22 THR A 15 -5.973 1.321 -3.772 1.00 34.21 H new ATOM 0 HG23 THR A 15 -5.624 -0.166 -2.859 1.00 34.21 H new ATOM 220 N PRO A 16 -9.809 2.334 -1.572 1.00 71.11 N ATOM 221 CA PRO A 16 -11.190 2.598 -1.153 1.00 24.33 C ATOM 222 C PRO A 16 -12.154 1.512 -1.617 1.00 3.44 C ATOM 223 O PRO A 16 -13.264 1.392 -1.100 1.00 51.12 O ATOM 224 CB PRO A 16 -11.517 3.930 -1.830 1.00 13.25 C ATOM 225 CG PRO A 16 -10.614 3.986 -3.014 1.00 21.02 C ATOM 226 CD PRO A 16 -9.352 3.279 -2.605 1.00 3.40 C ATOM 0 HA PRO A 16 -11.290 2.621 -0.068 1.00 24.33 H new ATOM 0 HB2 PRO A 16 -12.564 3.976 -2.129 1.00 13.25 H new ATOM 0 HB3 PRO A 16 -11.340 4.770 -1.158 1.00 13.25 H new ATOM 0 HG2 PRO A 16 -11.071 3.501 -3.877 1.00 21.02 H new ATOM 0 HG3 PRO A 16 -10.408 5.018 -3.300 1.00 21.02 H new ATOM 0 HD2 PRO A 16 -8.890 2.762 -3.446 1.00 3.40 H new ATOM 0 HD3 PRO A 16 -8.611 3.975 -2.213 1.00 3.40 H new ATOM 234 N ASP A 17 -11.723 0.724 -2.596 1.00 42.32 N ATOM 235 CA ASP A 17 -12.548 -0.354 -3.130 1.00 74.33 C ATOM 236 C ASP A 17 -12.706 -1.475 -2.107 1.00 22.13 C ATOM 237 O ASP A 17 -13.800 -2.009 -1.921 1.00 43.52 O ATOM 238 CB ASP A 17 -11.935 -0.904 -4.418 1.00 14.12 C ATOM 239 CG ASP A 17 -12.958 -1.598 -5.296 1.00 14.20 C ATOM 240 OD1 ASP A 17 -13.787 -2.359 -4.753 1.00 31.54 O ATOM 241 OD2 ASP A 17 -12.931 -1.380 -6.525 1.00 30.12 O ATOM 0 H ASP A 17 -10.807 0.811 -3.036 1.00 42.32 H new ATOM 0 HA ASP A 17 -13.535 0.052 -3.352 1.00 74.33 H new ATOM 0 HB2 ASP A 17 -11.476 -0.088 -4.976 1.00 14.12 H new ATOM 0 HB3 ASP A 17 -11.140 -1.606 -4.167 1.00 14.12 H new