USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.0977 F(o=-1.3!,f=-0.098) USER MOD Single : A 14 ASN : amide:sc= -0.106 K(o=-0.11,f=-0.71) USER MOD Single : A 15 ASN :FLIP amide:sc= 0 F(o=-1.7!,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0074) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.577 -1.346 -1.105 1.00 1.60 N ATOM 47 CA ASP A 3 -5.430 -0.703 -1.719 1.00 1.40 C ATOM 48 C ASP A 3 -5.247 0.705 -1.191 1.00 0.92 C ATOM 49 O ASP A 3 -4.920 1.631 -1.928 1.00 1.08 O ATOM 50 CB ASP A 3 -5.576 -0.686 -3.235 1.00 2.20 C ATOM 51 CG ASP A 3 -6.890 -0.098 -3.708 1.00 3.14 C ATOM 52 OD1 ASP A 3 -7.909 -0.821 -3.676 1.00 3.82 O ATOM 53 OD2 ASP A 3 -6.905 1.073 -4.141 1.00 3.65 O ATOM 0 HA ASP A 3 -4.542 -1.280 -1.460 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -4.755 -0.113 -3.665 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -5.486 -1.705 -3.612 1.00 2.20 H new ATOM 58 N GLU A 4 -5.440 0.846 0.102 1.00 0.75 N ATOM 59 CA GLU A 4 -5.292 2.132 0.762 1.00 0.68 C ATOM 60 C GLU A 4 -3.835 2.576 0.731 1.00 0.52 C ATOM 61 O GLU A 4 -3.526 3.709 0.366 1.00 0.55 O ATOM 62 CB GLU A 4 -5.782 2.049 2.207 1.00 1.18 C ATOM 63 CG GLU A 4 -7.239 1.641 2.334 1.00 1.84 C ATOM 64 CD GLU A 4 -7.695 1.585 3.774 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.457 2.481 4.196 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.282 0.649 4.493 1.00 2.94 O ATOM 0 H GLU A 4 -5.702 0.082 0.724 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.896 2.866 0.229 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.165 1.334 2.750 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.642 3.018 2.685 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.861 2.348 1.785 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.382 0.664 1.871 1.00 1.84 H new ATOM 73 N CYS A 5 -2.936 1.660 1.078 1.00 0.49 N ATOM 74 CA CYS A 5 -1.515 1.948 1.126 1.00 0.48 C ATOM 75 C CYS A 5 -0.949 2.269 -0.252 1.00 0.36 C ATOM 76 O CYS A 5 0.141 2.822 -0.359 1.00 0.39 O ATOM 77 CB CYS A 5 -0.768 0.774 1.734 1.00 0.63 C ATOM 78 SG CYS A 5 -0.760 0.755 3.552 1.00 1.15 S ATOM 0 H CYS A 5 -3.176 0.702 1.332 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.380 2.832 1.750 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.216 -0.152 1.374 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.262 0.790 1.378 1.00 0.63 H new ATOM 83 N CYS A 6 -1.682 1.925 -1.299 1.00 0.32 N ATOM 84 CA CYS A 6 -1.295 2.290 -2.648 1.00 0.36 C ATOM 85 C CYS A 6 -1.198 3.810 -2.821 1.00 0.27 C ATOM 86 O CYS A 6 -0.442 4.296 -3.660 1.00 0.38 O ATOM 87 CB CYS A 6 -2.296 1.709 -3.628 1.00 0.47 C ATOM 88 SG CYS A 6 -2.004 -0.042 -4.056 1.00 1.33 S ATOM 0 H CYS A 6 -2.550 1.392 -1.238 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.304 1.881 -2.844 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.297 1.805 -3.206 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.277 2.302 -4.542 1.00 0.47 H new ATOM 93 N SER A 7 -1.946 4.558 -2.013 1.00 0.20 N ATOM 94 CA SER A 7 -1.892 6.018 -2.053 1.00 0.28 C ATOM 95 C SER A 7 -0.889 6.536 -1.031 1.00 0.27 C ATOM 96 O SER A 7 -0.802 7.735 -0.764 1.00 0.47 O ATOM 97 CB SER A 7 -3.274 6.606 -1.774 1.00 0.39 C ATOM 98 OG SER A 7 -4.236 6.093 -2.678 1.00 1.24 O ATOM 0 H SER A 7 -2.595 4.179 -1.324 1.00 0.20 H new ATOM 0 HA SER A 7 -1.572 6.327 -3.048 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.572 6.375 -0.751 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.235 7.692 -1.857 1.00 0.39 H new ATOM 0 HG SER A 7 -5.113 6.483 -2.479 1.00 1.24 H new ATOM 104 N ASN A 8 -0.133 5.612 -0.461 1.00 0.16 N ATOM 105 CA ASN A 8 0.853 5.932 0.552 1.00 0.16 C ATOM 106 C ASN A 8 2.186 5.335 0.158 1.00 0.14 C ATOM 107 O ASN A 8 2.461 4.176 0.470 1.00 0.18 O ATOM 108 CB ASN A 8 0.445 5.345 1.899 1.00 0.19 C ATOM 109 CG ASN A 8 -0.879 5.876 2.406 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.958 5.262 1.964 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.929 6.840 3.167 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.187 4.619 -0.689 1.00 0.16 H new ATOM 0 HA ASN A 8 0.925 7.016 0.634 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.384 4.260 1.812 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.221 5.563 2.633 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -0.068 7.285 3.484 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.832 7.195 3.481 1.00 0.32 H new ATOM 118 N PRO A 9 3.030 6.098 -0.539 1.00 0.18 N ATOM 119 CA PRO A 9 4.329 5.611 -0.994 1.00 0.22 C ATOM 120 C PRO A 9 5.173 5.025 0.134 1.00 0.22 C ATOM 121 O PRO A 9 6.014 4.170 -0.111 1.00 0.34 O ATOM 122 CB PRO A 9 4.994 6.859 -1.577 1.00 0.30 C ATOM 123 CG PRO A 9 3.863 7.731 -1.979 1.00 0.67 C ATOM 124 CD PRO A 9 2.795 7.497 -0.951 1.00 0.29 C ATOM 0 HA PRO A 9 4.224 4.795 -1.708 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.631 7.350 -0.841 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.626 6.610 -2.430 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.163 8.779 -2.002 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.508 7.479 -2.978 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.886 8.186 -0.111 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.797 7.633 -1.368 1.00 0.29 H new ATOM 132 N VAL A 10 4.909 5.442 1.370 1.00 0.18 N ATOM 133 CA VAL A 10 5.721 5.003 2.501 1.00 0.25 C ATOM 134 C VAL A 10 5.298 3.607 2.941 1.00 0.25 C ATOM 135 O VAL A 10 6.109 2.789 3.374 1.00 0.34 O ATOM 136 CB VAL A 10 5.624 5.985 3.691 1.00 0.40 C ATOM 137 CG1 VAL A 10 4.367 5.764 4.516 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.866 5.898 4.565 1.00 1.26 C ATOM 0 H VAL A 10 4.148 6.076 1.612 1.00 0.18 H new ATOM 0 HA VAL A 10 6.760 4.980 2.172 1.00 0.25 H new ATOM 0 HB VAL A 10 5.562 6.990 3.274 1.00 0.40 H new ATOM 0 HG11 VAL A 10 4.343 6.477 5.340 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.489 5.907 3.886 1.00 1.22 H new ATOM 0 HG13 VAL A 10 4.367 4.749 4.914 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.776 6.598 5.396 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.967 4.885 4.953 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.746 6.149 3.973 1.00 1.26 H new ATOM 148 N CYS A 11 4.020 3.337 2.800 1.00 0.25 N ATOM 149 CA CYS A 11 3.485 2.039 3.158 1.00 0.33 C ATOM 150 C CYS A 11 3.889 1.000 2.117 1.00 0.31 C ATOM 151 O CYS A 11 4.239 -0.133 2.457 1.00 0.39 O ATOM 152 CB CYS A 11 1.960 2.101 3.296 1.00 0.46 C ATOM 153 SG CYS A 11 1.211 0.599 4.013 1.00 1.29 S ATOM 0 H CYS A 11 3.331 3.997 2.440 1.00 0.25 H new ATOM 0 HA CYS A 11 3.900 1.746 4.122 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.697 2.957 3.918 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.524 2.276 2.312 1.00 0.46 H new ATOM 158 N ARG A 12 3.865 1.391 0.844 1.00 0.31 N ATOM 159 CA ARG A 12 4.169 0.457 -0.229 1.00 0.38 C ATOM 160 C ARG A 12 5.657 0.292 -0.494 1.00 0.34 C ATOM 161 O ARG A 12 6.084 -0.760 -0.964 1.00 0.45 O ATOM 162 CB ARG A 12 3.429 0.822 -1.507 1.00 0.45 C ATOM 163 CG ARG A 12 3.497 2.279 -1.834 1.00 0.43 C ATOM 164 CD ARG A 12 2.599 2.602 -3.005 1.00 0.42 C ATOM 165 NE ARG A 12 2.688 4.002 -3.406 1.00 1.07 N ATOM 166 CZ ARG A 12 3.053 4.408 -4.624 1.00 1.32 C ATOM 167 NH1 ARG A 12 3.452 3.528 -5.533 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.026 5.696 -4.930 1.00 2.15 N ATOM 0 H ARG A 12 3.641 2.337 0.537 1.00 0.31 H new ATOM 0 HA ARG A 12 3.814 -0.513 0.118 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.847 0.251 -2.336 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.384 0.527 -1.411 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.198 2.867 -0.966 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.524 2.557 -2.069 1.00 0.43 H new ATOM 0 HD2 ARG A 12 2.866 1.967 -3.850 1.00 0.42 H new ATOM 0 HD3 ARG A 12 1.567 2.367 -2.744 1.00 0.42 H new ATOM 0 HE ARG A 12 2.457 4.714 -2.713 1.00 1.07 H new ATOM 0 HH11 ARG A 12 3.481 2.535 -5.303 1.00 1.25 H new ATOM 0 HH12 ARG A 12 3.730 3.845 -6.462 1.00 1.25 H new ATOM 0 HH21 ARG A 12 2.726 6.379 -4.235 1.00 2.15 H new ATOM 0 HH22 ARG A 12 3.305 6.005 -5.861 1.00 2.15 H new ATOM 182 N VAL A 13 6.447 1.311 -0.203 1.00 0.26 N ATOM 183 CA VAL A 13 7.885 1.218 -0.368 1.00 0.30 C ATOM 184 C VAL A 13 8.451 0.087 0.498 1.00 0.24 C ATOM 185 O VAL A 13 9.368 -0.623 0.089 1.00 0.40 O ATOM 186 CB VAL A 13 8.548 2.554 -0.001 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.275 2.882 1.447 1.00 1.45 C ATOM 188 CG2 VAL A 13 10.033 2.523 -0.278 1.00 1.52 C ATOM 0 H VAL A 13 6.117 2.210 0.148 1.00 0.26 H new ATOM 0 HA VAL A 13 8.102 0.995 -1.413 1.00 0.30 H new ATOM 0 HB VAL A 13 8.117 3.337 -0.625 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.748 3.831 1.701 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.199 2.959 1.606 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.680 2.094 2.081 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.474 3.483 -0.008 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.497 1.732 0.312 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.202 2.332 -1.338 1.00 1.52 H new ATOM 198 N ASN A 14 7.887 -0.085 1.691 1.00 0.21 N ATOM 199 CA ASN A 14 8.290 -1.178 2.571 1.00 0.33 C ATOM 200 C ASN A 14 7.697 -2.484 2.082 1.00 0.35 C ATOM 201 O ASN A 14 8.360 -3.517 2.046 1.00 0.49 O ATOM 202 CB ASN A 14 7.786 -0.973 3.999 1.00 0.52 C ATOM 203 CG ASN A 14 8.060 0.395 4.572 1.00 0.90 C ATOM 204 OD1 ASN A 14 9.067 1.037 4.270 1.00 1.71 O ATOM 205 ND2 ASN A 14 7.141 0.845 5.404 1.00 1.17 N ATOM 0 H ASN A 14 7.154 0.515 2.069 1.00 0.21 H new ATOM 0 HA ASN A 14 9.380 -1.201 2.561 1.00 0.33 H new ATOM 0 HB2 ASN A 14 6.711 -1.152 4.020 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.247 -1.721 4.644 1.00 0.52 H new ATOM 0 HD21 ASN A 14 7.246 1.765 5.831 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.325 0.273 5.621 1.00 1.17 H new ATOM 212 N ASN A 15 6.436 -2.415 1.694 1.00 0.36 N ATOM 213 CA ASN A 15 5.634 -3.602 1.486 1.00 0.45 C ATOM 214 C ASN A 15 4.834 -3.465 0.197 1.00 0.73 C ATOM 215 O ASN A 15 3.679 -3.051 0.209 1.00 1.32 O ATOM 216 CB ASN A 15 4.689 -3.766 2.669 1.00 0.82 C ATOM 217 CG ASN A 15 4.180 -5.190 2.836 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.062 -5.504 2.197 1.00 2.56 O flip ATOM 219 ND2 ASN A 15 4.783 -5.999 3.540 1.00 2.27 N flip ATOM 0 H ASN A 15 5.944 -1.540 1.516 1.00 0.36 H new ATOM 0 HA ASN A 15 6.279 -4.477 1.405 1.00 0.45 H new ATOM 0 HB2 ASN A 15 5.202 -3.461 3.581 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.839 -3.096 2.542 1.00 0.82 H new ATOM 0 HD21 ASN A 15 5.641 -5.721 4.016 1.00 2.27 H new ATOM 0 HD22 ASN A 15 4.425 -6.948 3.647 1.00 2.27 H new ATOM 241 N HIS A 17 3.405 -5.440 -1.686 1.00 1.47 N ATOM 242 CA HIS A 17 2.267 -6.335 -1.860 1.00 1.83 C ATOM 243 C HIS A 17 1.239 -6.072 -0.768 1.00 1.80 C ATOM 244 O HIS A 17 0.571 -6.985 -0.283 1.00 2.36 O ATOM 245 CB HIS A 17 2.704 -7.804 -1.836 1.00 2.49 C ATOM 246 CG HIS A 17 3.421 -8.246 -3.075 1.00 3.06 C ATOM 247 ND1 HIS A 17 2.871 -9.119 -3.986 1.00 3.61 N ATOM 248 CD2 HIS A 17 4.651 -7.936 -3.552 1.00 3.81 C ATOM 249 CE1 HIS A 17 3.727 -9.327 -4.968 1.00 4.43 C ATOM 250 NE2 HIS A 17 4.816 -8.621 -4.730 1.00 4.56 N ATOM 0 HA HIS A 17 1.820 -6.138 -2.835 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.353 -7.965 -0.976 1.00 2.49 H new ATOM 0 HB3 HIS A 17 1.824 -8.432 -1.694 1.00 2.49 H new ATOM 0 HD2 HIS A 17 5.368 -7.273 -3.091 1.00 3.81 H new ATOM 0 HE1 HIS A 17 3.564 -9.967 -5.822 1.00 4.43 H new ATOM 0 HE2 HIS A 17 5.645 -8.589 -5.324 1.00 4.56 H new ATOM 259 N VAL A 18 1.123 -4.805 -0.389 1.00 1.42 N ATOM 260 CA VAL A 18 0.254 -4.403 0.711 1.00 1.64 C ATOM 261 C VAL A 18 -1.193 -4.221 0.250 1.00 1.68 C ATOM 262 O VAL A 18 -2.126 -4.419 1.028 1.00 2.19 O ATOM 263 CB VAL A 18 0.761 -3.098 1.369 1.00 1.79 C ATOM 264 CG1 VAL A 18 0.756 -1.945 0.375 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.063 -2.754 2.603 1.00 2.52 C ATOM 0 H VAL A 18 1.623 -4.034 -0.830 1.00 1.42 H new ATOM 0 HA VAL A 18 0.280 -5.206 1.448 1.00 1.64 H new ATOM 0 HB VAL A 18 1.791 -3.263 1.686 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.117 -1.041 0.865 1.00 2.51 H new ATOM 0 HG12 VAL A 18 1.406 -2.187 -0.466 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.259 -1.781 0.013 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.314 -1.833 3.047 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.106 -2.619 2.318 1.00 2.52 H new ATOM 0 HG23 VAL A 18 0.013 -3.564 3.329 1.00 2.52 H new ATOM 275 N CYS A 19 -1.380 -3.856 -1.009 1.00 1.57 N ATOM 276 CA CYS A 19 -2.719 -3.640 -1.535 1.00 1.91 C ATOM 277 C CYS A 19 -3.304 -4.958 -2.043 1.00 2.65 C ATOM 278 O CYS A 19 -3.308 -5.177 -3.275 1.00 3.17 O ATOM 279 CB CYS A 19 -2.699 -2.612 -2.670 1.00 1.69 C ATOM 280 SG CYS A 19 -1.887 -1.027 -2.281 1.00 1.79 S ATOM 281 OXT CYS A 19 -3.729 -5.785 -1.208 1.00 3.23 O ATOM 0 H CYS A 19 -0.628 -3.704 -1.681 1.00 1.57 H new ATOM 0 HA CYS A 19 -3.343 -3.256 -0.728 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -2.197 -3.056 -3.530 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -3.727 -2.409 -2.971 1.00 1.69 H new