USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 108 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -3.27! C(o=-3.3!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.791 0.335 0.642 1.00 0.22 N ATOM 49 CA PHE A 4 -7.405 1.748 0.380 1.00 0.30 C ATOM 50 C PHE A 4 -6.338 2.160 1.390 1.00 0.28 C ATOM 51 O PHE A 4 -6.201 3.317 1.736 1.00 0.35 O ATOM 52 CB PHE A 4 -8.641 2.638 0.537 1.00 0.34 C ATOM 53 CG PHE A 4 -9.047 2.690 1.991 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.673 1.586 2.584 1.00 0.97 C ATOM 55 CD2 PHE A 4 -8.801 3.844 2.746 1.00 1.38 C ATOM 56 CE1 PHE A 4 -10.049 1.636 3.932 1.00 0.91 C ATOM 57 CE2 PHE A 4 -9.178 3.892 4.093 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.801 2.788 4.686 1.00 0.57 C ATOM 0 HA PHE A 4 -7.010 1.854 -0.631 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.427 3.643 0.173 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.461 2.248 -0.066 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.866 0.697 2.002 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -8.321 4.696 2.289 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.531 0.785 4.390 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -8.988 4.782 4.675 1.00 1.50 H new ATOM 0 HZ PHE A 4 -10.090 2.825 5.726 1.00 0.57 H new ATOM 68 N PHE A 5 -5.577 1.212 1.860 1.00 0.25 N ATOM 69 CA PHE A 5 -4.507 1.510 2.843 1.00 0.29 C ATOM 70 C PHE A 5 -3.288 0.717 2.431 1.00 0.32 C ATOM 71 O PHE A 5 -2.166 1.167 2.502 1.00 0.49 O ATOM 72 CB PHE A 5 -4.965 1.084 4.237 1.00 0.30 C ATOM 73 CG PHE A 5 -4.714 -0.389 4.452 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.441 -0.833 4.816 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.760 -1.304 4.301 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.210 -2.198 5.028 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.534 -2.668 4.518 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.259 -3.115 4.880 1.00 0.60 C ATOM 0 H PHE A 5 -5.655 0.229 1.599 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.279 2.576 2.867 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.434 1.663 4.993 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.027 1.299 4.358 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.635 -0.124 4.934 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.743 -0.958 4.017 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.225 -2.543 5.305 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.343 -3.375 4.406 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.083 -4.168 5.046 1.00 0.60 H new ATOM 88 N LYS A 6 -3.534 -0.466 1.978 1.00 0.26 N ATOM 89 CA LYS A 6 -2.457 -1.347 1.520 1.00 0.28 C ATOM 90 C LYS A 6 -2.056 -0.903 0.113 1.00 0.26 C ATOM 91 O LYS A 6 -1.478 -1.650 -0.652 1.00 0.31 O ATOM 92 CB LYS A 6 -3.027 -2.756 1.495 1.00 0.32 C ATOM 93 CG LYS A 6 -1.999 -3.741 0.931 1.00 0.41 C ATOM 94 CD LYS A 6 -2.329 -5.165 1.396 1.00 0.42 C ATOM 95 CE LYS A 6 -2.108 -5.296 2.909 1.00 1.18 C ATOM 96 NZ LYS A 6 -1.246 -6.481 3.181 1.00 1.84 N ATOM 0 H LYS A 6 -4.469 -0.867 1.906 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.580 -1.311 2.166 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.313 -3.057 2.503 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.932 -2.778 0.887 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.999 -3.696 -0.158 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.998 -3.464 1.262 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.364 -5.404 1.151 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.702 -5.882 0.867 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -1.638 -4.393 3.299 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.065 -5.403 3.420 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -1.095 -6.572 4.206 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -1.712 -7.339 2.822 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.329 -6.360 2.705 1.00 1.84 H new ATOM 110 N ARG A 7 -2.395 0.311 -0.240 1.00 0.23 N ATOM 111 CA ARG A 7 -2.081 0.816 -1.608 1.00 0.22 C ATOM 112 C ARG A 7 -1.404 2.176 -1.545 1.00 0.17 C ATOM 113 O ARG A 7 -0.313 2.369 -2.031 1.00 0.15 O ATOM 114 CB ARG A 7 -3.388 0.986 -2.379 1.00 0.25 C ATOM 115 CG ARG A 7 -4.313 -0.200 -2.120 1.00 0.75 C ATOM 116 CD ARG A 7 -3.858 -1.361 -2.987 1.00 0.27 C ATOM 117 NE ARG A 7 -3.997 -0.957 -4.410 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.462 -1.678 -5.355 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.818 -2.773 -5.055 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.572 -1.307 -6.601 1.00 2.18 N ATOM 0 H ARG A 7 -2.878 0.976 0.364 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.416 0.102 -2.094 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.879 1.911 -2.077 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.181 1.068 -3.446 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.285 -0.480 -1.067 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.344 0.066 -2.352 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.823 -1.620 -2.764 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.459 -2.247 -2.782 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.514 -0.111 -4.649 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.733 -3.064 -4.081 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.399 -3.337 -5.794 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.077 -0.452 -6.836 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.153 -1.872 -7.340 1.00 2.18 H new ATOM 134 N ASN A 8 -2.091 3.128 -1.005 1.00 0.18 N ATOM 135 CA ASN A 8 -1.567 4.514 -0.953 1.00 0.17 C ATOM 136 C ASN A 8 -0.508 4.703 0.133 1.00 0.15 C ATOM 137 O ASN A 8 0.397 5.500 -0.005 1.00 0.15 O ATOM 138 CB ASN A 8 -2.740 5.436 -0.654 1.00 0.20 C ATOM 139 CG ASN A 8 -3.660 4.768 0.368 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.284 4.572 1.505 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.858 4.407 0.005 1.00 0.53 N ATOM 0 H ASN A 8 -3.014 3.005 -0.588 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.094 4.739 -1.909 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.379 6.389 -0.267 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.291 5.652 -1.570 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.481 3.959 0.677 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.173 4.572 -0.951 1.00 0.53 H new ATOM 148 N ARG A 9 -0.640 4.023 1.221 1.00 0.16 N ATOM 149 CA ARG A 9 0.328 4.211 2.336 1.00 0.17 C ATOM 150 C ARG A 9 1.677 3.511 2.069 1.00 0.16 C ATOM 151 O ARG A 9 2.713 4.140 2.156 1.00 0.20 O ATOM 152 CB ARG A 9 -0.306 3.666 3.620 1.00 0.22 C ATOM 153 CG ARG A 9 -0.683 4.819 4.552 1.00 0.31 C ATOM 154 CD ARG A 9 -1.956 5.483 4.038 1.00 0.88 C ATOM 155 NE ARG A 9 -3.102 4.549 4.214 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.326 4.994 4.128 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.545 6.259 3.890 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.331 4.177 4.281 1.00 2.08 N ATOM 0 H ARG A 9 -1.377 3.340 1.395 1.00 0.16 H new ATOM 0 HA ARG A 9 0.544 5.275 2.432 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.193 3.080 3.377 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.391 2.995 4.122 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.836 4.448 5.566 1.00 0.31 H new ATOM 0 HG3 ARG A 9 0.128 5.546 4.597 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.141 6.410 4.580 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.844 5.746 2.986 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.931 3.561 4.402 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.760 6.899 3.771 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.501 6.607 3.823 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.161 3.189 4.468 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.287 4.526 4.214 1.00 2.08 H new ATOM 172 N PRO A 10 1.636 2.237 1.771 1.00 0.16 N ATOM 173 CA PRO A 10 2.853 1.444 1.512 1.00 0.17 C ATOM 174 C PRO A 10 3.849 2.205 0.617 1.00 0.17 C ATOM 175 O PRO A 10 4.989 2.374 1.006 1.00 0.20 O ATOM 176 CB PRO A 10 2.341 0.145 0.866 1.00 0.21 C ATOM 177 CG PRO A 10 0.788 0.190 0.921 1.00 0.24 C ATOM 178 CD PRO A 10 0.388 1.486 1.653 1.00 0.23 C ATOM 0 HA PRO A 10 3.416 1.238 2.422 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.688 0.064 -0.164 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.720 -0.726 1.400 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.368 0.172 -0.085 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.397 -0.682 1.445 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.360 2.045 1.091 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.042 1.273 2.632 1.00 0.23 H new ATOM 186 N PRO A 11 3.419 2.667 -0.539 1.00 0.16 N ATOM 187 CA PRO A 11 4.316 3.423 -1.429 1.00 0.21 C ATOM 188 C PRO A 11 4.826 4.642 -0.681 1.00 0.22 C ATOM 189 O PRO A 11 5.967 4.725 -0.274 1.00 0.26 O ATOM 190 CB PRO A 11 3.430 3.861 -2.605 1.00 0.25 C ATOM 191 CG PRO A 11 1.997 3.348 -2.330 1.00 0.20 C ATOM 192 CD PRO A 11 2.046 2.494 -1.053 1.00 0.15 C ATOM 0 HA PRO A 11 5.175 2.842 -1.764 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.435 4.946 -2.704 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.809 3.453 -3.542 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.308 4.184 -2.205 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.633 2.758 -3.171 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.306 2.827 -0.325 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.833 1.447 -1.268 1.00 0.15 H new ATOM 200 N LEU A 12 3.953 5.577 -0.496 1.00 0.21 N ATOM 201 CA LEU A 12 4.295 6.820 0.232 1.00 0.25 C ATOM 202 C LEU A 12 5.165 6.478 1.447 1.00 0.25 C ATOM 203 O LEU A 12 6.374 6.399 1.348 1.00 0.35 O ATOM 204 CB LEU A 12 2.977 7.464 0.667 1.00 0.27 C ATOM 205 CG LEU A 12 3.200 8.928 1.081 1.00 0.36 C ATOM 206 CD1 LEU A 12 1.910 9.722 0.870 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.596 9.001 2.561 1.00 0.55 C ATOM 0 H LEU A 12 2.989 5.532 -0.827 1.00 0.21 H new ATOM 0 HA LEU A 12 4.859 7.509 -0.397 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.256 7.417 -0.149 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.551 6.906 1.501 1.00 0.27 H new ATOM 0 HG LEU A 12 3.999 9.350 0.471 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.069 10.760 1.164 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.626 9.682 -0.182 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.114 9.291 1.477 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.752 10.042 2.845 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.801 8.573 3.172 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.517 8.440 2.719 1.00 0.55 H new ATOM 219 N GLU A 13 4.569 6.269 2.589 1.00 0.25 N ATOM 220 CA GLU A 13 5.364 5.927 3.795 1.00 0.28 C ATOM 221 C GLU A 13 5.417 4.409 3.949 1.00 0.26 C ATOM 222 O GLU A 13 4.581 3.697 3.431 1.00 0.25 O ATOM 223 CB GLU A 13 4.691 6.538 5.022 1.00 0.33 C ATOM 224 CG GLU A 13 3.505 5.671 5.459 1.00 0.52 C ATOM 225 CD GLU A 13 2.585 6.483 6.374 1.00 0.68 C ATOM 226 OE1 GLU A 13 2.808 6.463 7.573 1.00 1.33 O ATOM 227 OE2 GLU A 13 1.675 7.113 5.860 1.00 1.29 O ATOM 0 H GLU A 13 3.561 6.321 2.736 1.00 0.25 H new ATOM 0 HA GLU A 13 6.377 6.318 3.696 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.410 6.622 5.837 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.349 7.547 4.794 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.953 5.325 4.585 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.863 4.784 5.981 1.00 0.52 H new ATOM 234 N GLU A 14 6.371 3.904 4.676 1.00 0.31 N ATOM 235 CA GLU A 14 6.433 2.436 4.868 1.00 0.36 C ATOM 236 C GLU A 14 5.414 2.062 5.944 1.00 0.31 C ATOM 237 O GLU A 14 5.762 1.783 7.075 1.00 0.30 O ATOM 238 CB GLU A 14 7.845 2.043 5.320 1.00 0.47 C ATOM 239 CG GLU A 14 8.673 1.599 4.110 1.00 1.42 C ATOM 240 CD GLU A 14 8.239 0.196 3.681 1.00 2.33 C ATOM 241 OE1 GLU A 14 8.078 -0.644 4.551 1.00 2.99 O ATOM 242 OE2 GLU A 14 8.076 -0.014 2.491 1.00 2.94 O ATOM 0 H GLU A 14 7.103 4.441 5.141 1.00 0.31 H new ATOM 0 HA GLU A 14 6.206 1.913 3.939 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.327 2.888 5.812 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.791 1.236 6.051 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.538 2.300 3.287 1.00 1.42 H new ATOM 0 HG3 GLU A 14 9.734 1.602 4.361 1.00 1.42 H new ATOM 249 N ASP A 15 4.152 2.069 5.604 1.00 0.36 N ATOM 250 CA ASP A 15 3.108 1.735 6.603 1.00 0.46 C ATOM 251 C ASP A 15 2.803 0.234 6.554 1.00 0.57 C ATOM 252 O ASP A 15 3.281 -0.534 7.366 1.00 0.88 O ATOM 253 CB ASP A 15 1.843 2.538 6.276 1.00 0.54 C ATOM 254 CG ASP A 15 1.273 3.162 7.553 1.00 0.81 C ATOM 255 OD1 ASP A 15 1.907 4.058 8.085 1.00 1.16 O ATOM 256 OD2 ASP A 15 0.213 2.730 7.978 1.00 1.65 O ATOM 0 H ASP A 15 3.803 2.293 4.672 1.00 0.36 H new ATOM 0 HA ASP A 15 3.457 1.986 7.605 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.075 3.319 5.552 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.099 1.888 5.816 1.00 0.54 H new ATOM 261 N ASP A 16 2.005 -0.185 5.613 1.00 0.46 N ATOM 262 CA ASP A 16 1.656 -1.624 5.511 1.00 0.60 C ATOM 263 C ASP A 16 2.914 -2.451 5.261 1.00 0.77 C ATOM 264 O ASP A 16 3.947 -1.941 4.877 1.00 0.82 O ATOM 265 CB ASP A 16 0.673 -1.829 4.361 1.00 0.62 C ATOM 266 CG ASP A 16 0.597 -3.314 4.000 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.241 -4.096 4.867 1.00 1.51 O ATOM 268 OD2 ASP A 16 0.895 -3.644 2.865 1.00 1.29 O ATOM 0 H ASP A 16 1.578 0.414 4.906 1.00 0.46 H new ATOM 0 HA ASP A 16 1.198 -1.947 6.446 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.314 -1.464 4.645 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.989 -1.250 3.493 1.00 0.62 H new