USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.948 K(o=-0.95,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00368 X(o=-0.0037,f=-0.23) USER MOD Single : A 15 ASN : amide:sc= 1.52 K(o=1.5,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.884 -2.432 0.017 1.00 0.67 N ATOM 74 CA CYS A 5 2.563 -1.817 0.021 1.00 0.59 C ATOM 75 C CYS A 5 1.643 -2.431 1.073 1.00 0.48 C ATOM 76 O CYS A 5 0.775 -1.752 1.616 1.00 0.51 O ATOM 77 CB CYS A 5 1.932 -1.949 -1.363 1.00 0.74 C ATOM 78 SG CYS A 5 0.575 -0.776 -1.665 1.00 1.22 S ATOM 0 HA CYS A 5 2.689 -0.765 0.275 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.703 -1.801 -2.119 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.556 -2.965 -1.485 1.00 0.74 H new ATOM 83 N CYS A 6 1.852 -3.703 1.374 1.00 0.47 N ATOM 84 CA CYS A 6 1.026 -4.404 2.345 1.00 0.51 C ATOM 85 C CYS A 6 1.312 -3.872 3.740 1.00 0.37 C ATOM 86 O CYS A 6 0.425 -3.783 4.587 1.00 0.47 O ATOM 87 CB CYS A 6 1.284 -5.909 2.287 1.00 0.67 C ATOM 88 SG CYS A 6 0.178 -6.891 3.351 1.00 0.93 S ATOM 0 H CYS A 6 2.589 -4.273 0.958 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.023 -4.230 2.104 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.174 -6.247 1.256 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.317 -6.102 2.578 1.00 0.67 H new ATOM 0 HG CYS A 6 0.470 -8.152 3.234 1.00 0.93 H new ATOM 93 N SER A 7 2.557 -3.498 3.959 1.00 0.26 N ATOM 94 CA SER A 7 2.959 -2.871 5.196 1.00 0.30 C ATOM 95 C SER A 7 2.564 -1.413 5.215 1.00 0.25 C ATOM 96 O SER A 7 2.062 -0.905 6.215 1.00 0.36 O ATOM 97 CB SER A 7 4.466 -2.951 5.359 1.00 0.42 C ATOM 98 OG SER A 7 4.866 -4.198 5.898 1.00 1.13 O ATOM 0 H SER A 7 3.313 -3.621 3.286 1.00 0.26 H new ATOM 0 HA SER A 7 2.459 -3.398 6.009 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.946 -2.801 4.392 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.805 -2.146 6.011 1.00 0.42 H new ATOM 0 HG SER A 7 5.842 -4.217 5.989 1.00 1.13 H new ATOM 104 N ASN A 8 2.770 -0.761 4.084 1.00 0.17 N ATOM 105 CA ASN A 8 2.767 0.666 4.017 1.00 0.19 C ATOM 106 C ASN A 8 1.354 1.234 4.071 1.00 0.15 C ATOM 107 O ASN A 8 0.614 1.144 3.090 1.00 0.13 O ATOM 108 CB ASN A 8 3.426 1.081 2.711 1.00 0.28 C ATOM 109 CG ASN A 8 4.923 0.829 2.671 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.475 0.528 1.616 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.589 0.969 3.805 1.00 1.48 N ATOM 0 H ASN A 8 2.944 -1.220 3.190 1.00 0.17 H new ATOM 0 HA ASN A 8 3.311 1.057 4.877 1.00 0.19 H new ATOM 0 HB2 ASN A 8 2.954 0.541 1.890 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.241 2.142 2.543 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.599 0.826 3.824 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.093 1.220 4.660 1.00 1.48 H new ATOM 118 N PRO A 9 0.963 1.851 5.200 1.00 0.21 N ATOM 119 CA PRO A 9 -0.370 2.437 5.370 1.00 0.25 C ATOM 120 C PRO A 9 -0.652 3.524 4.342 1.00 0.22 C ATOM 121 O PRO A 9 -1.798 3.758 3.961 1.00 0.26 O ATOM 122 CB PRO A 9 -0.297 3.041 6.773 1.00 0.36 C ATOM 123 CG PRO A 9 0.740 2.259 7.458 1.00 0.76 C ATOM 124 CD PRO A 9 1.777 2.035 6.411 1.00 0.32 C ATOM 0 HA PRO A 9 -1.167 1.705 5.240 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.037 4.099 6.736 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.255 2.966 7.287 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.147 2.799 8.313 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.344 1.316 7.835 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.454 2.884 6.321 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.390 1.160 6.626 1.00 0.32 H new ATOM 132 N ALA A 10 0.410 4.174 3.886 1.00 0.23 N ATOM 133 CA ALA A 10 0.285 5.231 2.897 1.00 0.28 C ATOM 134 C ALA A 10 0.167 4.664 1.488 1.00 0.20 C ATOM 135 O ALA A 10 -0.238 5.366 0.565 1.00 0.22 O ATOM 136 CB ALA A 10 1.464 6.185 2.982 1.00 0.41 C ATOM 0 H ALA A 10 1.367 3.987 4.186 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.630 5.781 3.117 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.352 6.969 2.233 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.499 6.633 3.975 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.389 5.638 2.799 1.00 0.41 H new ATOM 142 N CYS A 11 0.505 3.392 1.315 1.00 0.16 N ATOM 143 CA CYS A 11 0.436 2.787 0.005 1.00 0.19 C ATOM 144 C CYS A 11 -0.928 2.199 -0.070 1.00 0.16 C ATOM 145 O CYS A 11 -1.685 2.371 -1.025 1.00 0.21 O ATOM 146 CB CYS A 11 1.501 1.709 -0.182 1.00 0.27 C ATOM 147 SG CYS A 11 1.541 0.998 -1.860 1.00 0.58 S ATOM 0 H CYS A 11 0.825 2.772 2.059 1.00 0.16 H new ATOM 0 HA CYS A 11 0.620 3.519 -0.782 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.479 2.134 0.046 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.325 0.909 0.537 1.00 0.27 H new ATOM 152 N ARG A 12 -1.220 1.533 1.030 1.00 0.16 N ATOM 153 CA ARG A 12 -2.504 1.007 1.334 1.00 0.20 C ATOM 154 C ARG A 12 -3.601 2.054 1.191 1.00 0.16 C ATOM 155 O ARG A 12 -4.739 1.730 0.867 1.00 0.16 O ATOM 156 CB ARG A 12 -2.442 0.485 2.747 1.00 0.26 C ATOM 157 CG ARG A 12 -2.075 -0.981 2.828 1.00 0.41 C ATOM 158 CD ARG A 12 -1.270 -1.282 4.077 1.00 0.64 C ATOM 159 NE ARG A 12 -1.944 -0.833 5.295 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.713 -1.333 6.506 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.875 -2.353 6.664 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.338 -0.822 7.561 1.00 3.00 N ATOM 0 H ARG A 12 -0.529 1.345 1.756 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.755 0.213 0.631 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.712 1.067 3.310 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.409 0.637 3.226 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.982 -1.585 2.824 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.500 -1.263 1.946 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.089 -2.355 4.140 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.296 -0.798 4.004 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.636 -0.088 5.210 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.405 -2.757 5.854 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.702 -2.732 7.595 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.992 -0.049 7.441 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.163 -1.203 8.491 1.00 3.00 H new ATOM 176 N TYR A 13 -3.239 3.310 1.424 1.00 0.18 N ATOM 177 CA TYR A 13 -4.144 4.431 1.264 1.00 0.22 C ATOM 178 C TYR A 13 -4.792 4.430 -0.120 1.00 0.23 C ATOM 179 O TYR A 13 -5.933 4.857 -0.278 1.00 0.31 O ATOM 180 CB TYR A 13 -3.369 5.723 1.483 1.00 0.29 C ATOM 181 CG TYR A 13 -4.214 6.955 1.490 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.918 7.302 2.618 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.311 7.757 0.374 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.704 8.423 2.645 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.097 8.890 0.386 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.757 9.246 1.477 1.00 0.89 C ATOM 187 OH TYR A 13 -6.585 10.349 1.553 1.00 1.11 O ATOM 0 H TYR A 13 -2.303 3.576 1.731 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.944 4.347 1.999 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.837 5.657 2.432 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.616 5.818 0.701 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.850 6.680 3.498 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.765 7.495 -0.520 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.271 8.679 3.528 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.175 9.494 -0.506 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.549 10.844 0.708 1.00 1.11 H new ATOM 197 N ASN A 14 -4.065 3.945 -1.122 1.00 0.24 N ATOM 198 CA ASN A 14 -4.580 3.910 -2.482 1.00 0.34 C ATOM 199 C ASN A 14 -4.759 2.471 -2.907 1.00 0.32 C ATOM 200 O ASN A 14 -5.159 2.176 -4.031 1.00 0.46 O ATOM 201 CB ASN A 14 -3.625 4.622 -3.445 1.00 0.48 C ATOM 202 CG ASN A 14 -3.499 6.102 -3.153 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.635 6.530 -2.382 1.00 2.20 O ATOM 204 ND2 ASN A 14 -4.356 6.896 -3.770 1.00 2.15 N ATOM 0 H ASN A 14 -3.121 3.573 -1.016 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.539 4.427 -2.510 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.640 4.158 -3.383 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.978 4.486 -4.467 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.319 7.904 -3.617 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.055 6.501 -4.399 1.00 2.15 H new ATOM 211 N ASN A 15 -4.465 1.579 -1.978 1.00 0.21 N ATOM 212 CA ASN A 15 -4.310 0.167 -2.277 1.00 0.29 C ATOM 213 C ASN A 15 -4.823 -0.697 -1.130 1.00 0.28 C ATOM 214 O ASN A 15 -4.064 -1.432 -0.500 1.00 0.47 O ATOM 215 CB ASN A 15 -2.835 -0.099 -2.483 1.00 0.39 C ATOM 216 CG ASN A 15 -2.317 0.348 -3.838 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.047 0.365 -4.829 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.043 0.704 -3.893 1.00 1.75 N ATOM 0 H ASN A 15 -4.327 1.813 -0.995 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.886 -0.083 -3.168 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.271 0.411 -1.702 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.648 -1.166 -2.367 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.635 1.005 -4.778 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.469 0.677 -3.050 1.00 1.75 H new