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= -1.11 K(o=-1.1,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 48 N PHE A 4 -7.771 0.388 0.500 1.00 0.22 N ATOM 49 CA PHE A 4 -7.468 1.815 0.214 1.00 0.30 C ATOM 50 C PHE A 4 -6.396 2.297 1.192 1.00 0.28 C ATOM 51 O PHE A 4 -6.217 3.480 1.405 1.00 0.35 O ATOM 52 CB PHE A 4 -8.749 2.639 0.385 1.00 0.34 C ATOM 53 CG PHE A 4 -9.028 2.853 1.854 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.670 1.854 2.596 1.00 0.97 C ATOM 55 CD2 PHE A 4 -8.647 4.049 2.474 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.930 2.051 3.959 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.906 4.246 3.835 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.547 3.248 4.578 1.00 0.57 C ATOM 0 HA PHE A 4 -7.102 1.931 -0.806 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.644 3.600 -0.118 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.588 2.124 -0.083 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.965 0.932 2.118 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -8.153 4.820 1.902 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.425 1.281 4.532 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -8.611 5.169 4.312 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.746 3.401 5.628 1.00 0.57 H new ATOM 68 N PHE A 5 -5.678 1.377 1.775 1.00 0.25 N ATOM 69 CA PHE A 5 -4.603 1.745 2.731 1.00 0.29 C ATOM 70 C PHE A 5 -3.402 0.899 2.392 1.00 0.32 C ATOM 71 O PHE A 5 -2.273 1.321 2.466 1.00 0.49 O ATOM 72 CB PHE A 5 -5.057 1.447 4.160 1.00 0.30 C ATOM 73 CG PHE A 5 -4.941 -0.027 4.459 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.698 -0.574 4.779 1.00 0.71 C ATOM 75 CD2 PHE A 5 -6.080 -0.838 4.435 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.588 -1.939 5.074 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.975 -2.200 4.733 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.728 -2.752 5.052 1.00 0.60 C ATOM 0 H PHE A 5 -5.794 0.375 1.626 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.366 2.807 2.661 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.451 2.015 4.866 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.089 1.770 4.294 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.820 0.055 4.799 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -7.041 -0.412 4.186 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.625 -2.364 5.318 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.855 -2.826 4.717 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.646 -3.804 5.281 1.00 0.60 H new ATOM 88 N LYS A 6 -3.672 -0.300 2.002 1.00 0.26 N ATOM 89 CA LYS A 6 -2.613 -1.237 1.621 1.00 0.28 C ATOM 90 C LYS A 6 -2.158 -0.886 0.205 1.00 0.26 C ATOM 91 O LYS A 6 -1.593 -1.694 -0.504 1.00 0.31 O ATOM 92 CB LYS A 6 -3.230 -2.624 1.654 1.00 0.32 C ATOM 93 CG LYS A 6 -2.175 -3.682 1.326 1.00 0.41 C ATOM 94 CD LYS A 6 -2.690 -5.074 1.710 1.00 0.42 C ATOM 95 CE LYS A 6 -2.875 -5.172 3.229 1.00 1.18 C ATOM 96 NZ LYS A 6 -2.501 -6.540 3.686 1.00 1.84 N ATOM 0 H LYS A 6 -4.617 -0.678 1.931 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.752 -1.192 2.288 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.655 -2.817 2.639 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -4.049 -2.682 0.937 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.938 -3.654 0.262 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.252 -3.466 1.864 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.637 -5.270 1.208 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.987 -5.835 1.372 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -2.257 -4.427 3.730 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.910 -4.958 3.495 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -2.626 -6.608 4.716 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -3.109 -7.241 3.216 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -1.507 -6.727 3.445 1.00 1.84 H new ATOM 110 N ARG A 7 -2.437 0.320 -0.224 1.00 0.23 N ATOM 111 CA ARG A 7 -2.067 0.731 -1.610 1.00 0.22 C ATOM 112 C ARG A 7 -1.341 2.070 -1.611 1.00 0.17 C ATOM 113 O ARG A 7 -0.212 2.184 -2.037 1.00 0.15 O ATOM 114 CB ARG A 7 -3.343 0.895 -2.433 1.00 0.25 C ATOM 115 CG ARG A 7 -4.327 -0.227 -2.112 1.00 0.75 C ATOM 116 CD ARG A 7 -3.909 -1.466 -2.882 1.00 0.27 C ATOM 117 NE ARG A 7 -4.050 -1.174 -4.332 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.543 -1.984 -5.220 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.924 -3.068 -4.837 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.655 -1.712 -6.491 1.00 2.18 N ATOM 0 H ARG A 7 -2.906 1.038 0.328 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.414 -0.034 -2.029 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.800 1.861 -2.220 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.102 0.884 -3.496 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.334 -0.430 -1.041 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.340 0.067 -2.387 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.879 -1.732 -2.645 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.531 -2.317 -2.602 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.546 -0.336 -4.635 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.837 -3.281 -3.843 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.528 -3.701 -5.531 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.139 -0.866 -6.791 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.258 -2.346 -7.185 1.00 2.18 H new ATOM 134 N ASN A 8 -2.022 3.086 -1.195 1.00 0.18 N ATOM 135 CA ASN A 8 -1.447 4.451 -1.215 1.00 0.17 C ATOM 136 C ASN A 8 -0.467 4.688 -0.065 1.00 0.15 C ATOM 137 O ASN A 8 0.478 5.442 -0.184 1.00 0.15 O ATOM 138 CB ASN A 8 -2.598 5.434 -1.073 1.00 0.20 C ATOM 139 CG ASN A 8 -3.538 4.948 0.030 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.206 5.008 1.197 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.703 4.467 -0.291 1.00 0.53 N ATOM 0 H ASN A 8 -2.974 3.030 -0.833 1.00 0.18 H new ATOM 0 HA ASN A 8 -0.899 4.581 -2.148 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.217 6.427 -0.832 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.138 5.520 -2.016 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.338 4.140 0.437 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -4.982 4.417 -1.271 1.00 0.53 H new ATOM 148 N ARG A 9 -0.718 4.097 1.055 1.00 0.16 N ATOM 149 CA ARG A 9 0.155 4.326 2.240 1.00 0.17 C ATOM 150 C ARG A 9 1.498 3.559 2.135 1.00 0.16 C ATOM 151 O ARG A 9 2.543 4.147 2.330 1.00 0.20 O ATOM 152 CB ARG A 9 -0.632 3.911 3.496 1.00 0.22 C ATOM 153 CG ARG A 9 -0.656 5.059 4.514 1.00 0.31 C ATOM 154 CD ARG A 9 -1.820 4.867 5.486 1.00 0.88 C ATOM 155 NE ARG A 9 -3.087 4.799 4.705 1.00 1.07 N ATOM 156 CZ ARG A 9 -4.202 4.459 5.291 1.00 1.73 C ATOM 157 NH1 ARG A 9 -4.214 4.196 6.568 1.00 2.25 N ATOM 158 NH2 ARG A 9 -5.305 4.382 4.598 1.00 2.08 N ATOM 0 H ARG A 9 -1.497 3.457 1.210 1.00 0.16 H new ATOM 0 HA ARG A 9 0.421 5.382 2.294 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.651 3.638 3.221 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -0.176 3.028 3.944 1.00 0.22 H new ATOM 0 HG2 ARG A 9 0.286 5.091 5.062 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -0.756 6.013 3.997 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -1.683 3.953 6.064 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.858 5.692 6.198 1.00 0.88 H new ATOM 0 HE ARG A 9 -3.083 5.019 3.709 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -3.352 4.256 7.109 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -5.086 3.930 7.026 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -5.295 4.588 3.599 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -6.177 4.116 5.055 1.00 2.08 H new ATOM 172 N PRO A 10 1.442 2.286 1.831 1.00 0.16 N ATOM 173 CA PRO A 10 2.653 1.448 1.700 1.00 0.17 C ATOM 174 C PRO A 10 3.743 2.134 0.851 1.00 0.17 C ATOM 175 O PRO A 10 4.856 2.275 1.313 1.00 0.20 O ATOM 176 CB PRO A 10 2.155 0.137 1.065 1.00 0.21 C ATOM 177 CG PRO A 10 0.607 0.228 0.982 1.00 0.24 C ATOM 178 CD PRO A 10 0.186 1.576 1.598 1.00 0.23 C ATOM 0 HA PRO A 10 3.133 1.272 2.663 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.586 0.001 0.073 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.459 -0.721 1.665 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.274 0.160 -0.054 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.145 -0.600 1.520 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.465 2.133 0.924 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.366 1.432 2.527 1.00 0.23 H new ATOM 186 N PRO A 11 3.415 2.558 -0.354 1.00 0.16 N ATOM 187 CA PRO A 11 4.401 3.236 -1.213 1.00 0.21 C ATOM 188 C PRO A 11 4.908 4.475 -0.497 1.00 0.22 C ATOM 189 O PRO A 11 6.021 4.537 -0.012 1.00 0.26 O ATOM 190 CB PRO A 11 3.618 3.641 -2.470 1.00 0.25 C ATOM 191 CG PRO A 11 2.147 3.207 -2.268 1.00 0.20 C ATOM 192 CD PRO A 11 2.073 2.418 -0.952 1.00 0.15 C ATOM 0 HA PRO A 11 5.259 2.607 -1.452 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.681 4.717 -2.629 1.00 0.25 H new ATOM 0 HB3 PRO A 11 4.040 3.163 -3.354 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.492 4.078 -2.230 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.811 2.592 -3.103 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.302 2.818 -0.293 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.827 1.371 -1.131 1.00 0.15 H new ATOM 200 N LEU A 12 4.065 5.451 -0.432 1.00 0.21 N ATOM 201 CA LEU A 12 4.402 6.725 0.243 1.00 0.25 C ATOM 202 C LEU A 12 5.239 6.446 1.499 1.00 0.25 C ATOM 203 O LEU A 12 6.453 6.425 1.450 1.00 0.35 O ATOM 204 CB LEU A 12 3.079 7.399 0.610 1.00 0.27 C ATOM 205 CG LEU A 12 3.306 8.878 0.972 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.043 9.680 0.652 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.619 9.013 2.467 1.00 0.55 C ATOM 0 H LEU A 12 3.126 5.420 -0.830 1.00 0.21 H new ATOM 0 HA LEU A 12 4.991 7.373 -0.406 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.384 7.326 -0.226 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.621 6.879 1.452 1.00 0.27 H new ATOM 0 HG LEU A 12 4.146 9.259 0.392 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.203 10.727 0.908 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.819 9.596 -0.411 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.207 9.288 1.231 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.778 10.063 2.712 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.783 8.627 3.050 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.519 8.445 2.703 1.00 0.55 H new ATOM 219 N GLU A 13 4.606 6.234 2.621 1.00 0.25 N ATOM 220 CA GLU A 13 5.363 5.961 3.868 1.00 0.28 C ATOM 221 C GLU A 13 5.445 4.454 4.100 1.00 0.26 C ATOM 222 O GLU A 13 4.653 3.695 3.577 1.00 0.25 O ATOM 223 CB GLU A 13 4.625 6.613 5.038 1.00 0.33 C ATOM 224 CG GLU A 13 3.469 5.718 5.497 1.00 0.52 C ATOM 225 CD GLU A 13 2.493 6.537 6.345 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.779 7.345 5.776 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.478 6.342 7.548 1.00 1.33 O ATOM 0 H GLU A 13 3.591 6.239 2.724 1.00 0.25 H new ATOM 0 HA GLU A 13 6.372 6.366 3.786 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.315 6.781 5.865 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.243 7.589 4.738 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.953 5.300 4.632 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.853 4.878 6.076 1.00 0.52 H new ATOM 234 N GLU A 14 6.376 4.010 4.898 1.00 0.31 N ATOM 235 CA GLU A 14 6.465 2.555 5.169 1.00 0.36 C ATOM 236 C GLU A 14 5.272 2.181 6.047 1.00 0.31 C ATOM 237 O GLU A 14 5.399 1.973 7.237 1.00 0.30 O ATOM 238 CB GLU A 14 7.777 2.254 5.902 1.00 0.47 C ATOM 239 CG GLU A 14 8.840 1.802 4.897 1.00 1.42 C ATOM 240 CD GLU A 14 8.506 0.396 4.397 1.00 2.33 C ATOM 241 OE1 GLU A 14 8.950 -0.554 5.020 1.00 2.94 O ATOM 242 OE2 GLU A 14 7.812 0.292 3.399 1.00 2.99 O ATOM 0 H GLU A 14 7.072 4.589 5.369 1.00 0.31 H new ATOM 0 HA GLU A 14 6.449 1.980 4.243 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.120 3.142 6.433 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.617 1.477 6.650 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.881 2.497 4.058 1.00 1.42 H new ATOM 0 HG3 GLU A 14 9.824 1.808 5.365 1.00 1.42 H new ATOM 249 N ASP A 15 4.109 2.120 5.463 1.00 0.36 N ATOM 250 CA ASP A 15 2.887 1.792 6.249 1.00 0.46 C ATOM 251 C ASP A 15 2.669 0.277 6.302 1.00 0.57 C ATOM 252 O ASP A 15 3.305 -0.430 7.058 1.00 0.88 O ATOM 253 CB ASP A 15 1.684 2.435 5.562 1.00 0.54 C ATOM 254 CG ASP A 15 0.421 2.174 6.386 1.00 0.81 C ATOM 255 OD1 ASP A 15 0.313 2.736 7.464 1.00 1.16 O ATOM 256 OD2 ASP A 15 -0.416 1.415 5.926 1.00 1.65 O ATOM 0 H ASP A 15 3.951 2.284 4.469 1.00 0.36 H new ATOM 0 HA ASP A 15 3.005 2.167 7.266 1.00 0.46 H new ATOM 0 HB2 ASP A 15 1.845 3.508 5.454 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.566 2.028 4.558 1.00 0.54 H new ATOM 261 N ASP A 16 1.757 -0.214 5.510 1.00 0.46 N ATOM 262 CA ASP A 16 1.459 -1.667 5.504 1.00 0.60 C ATOM 263 C ASP A 16 2.684 -2.459 5.068 1.00 0.77 C ATOM 264 O ASP A 16 3.625 -1.930 4.511 1.00 0.82 O ATOM 265 CB ASP A 16 0.308 -1.947 4.544 1.00 0.62 C ATOM 266 CG ASP A 16 0.040 -3.451 4.491 1.00 0.84 C ATOM 267 OD1 ASP A 16 -0.601 -3.952 5.401 1.00 1.51 O ATOM 268 OD2 ASP A 16 0.480 -4.079 3.542 1.00 1.29 O ATOM 0 H ASP A 16 1.200 0.340 4.859 1.00 0.46 H new ATOM 0 HA ASP A 16 1.182 -1.972 6.513 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.588 -1.419 4.870 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.552 -1.575 3.549 1.00 0.62 H new