USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 12 ASN :FLIP amide:sc= 0.00095 F(o=-0.6,f=0.00095) USER MOD Single : A 14 SER OG : rot 87:sc= 0.714 USER MOD Single : A 16 THR OG1 : rot -32:sc= -0.492 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.165 -1.219 2.414 1.00 0.00 N ATOM 77 CA PHE A 7 -5.218 -2.307 2.037 1.00 0.00 C ATOM 78 C PHE A 7 -4.180 -1.783 1.040 1.00 0.00 C ATOM 79 O PHE A 7 -2.999 -1.740 1.325 1.00 0.00 O ATOM 80 CB PHE A 7 -6.089 -3.382 1.388 1.00 0.00 C ATOM 81 CG PHE A 7 -7.053 -3.935 2.409 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.635 -4.931 3.300 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.366 -3.451 2.468 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.529 -5.443 4.248 1.00 0.00 C ATOM 85 CE2 PHE A 7 -9.259 -3.963 3.415 1.00 0.00 C ATOM 86 CZ PHE A 7 -8.842 -4.959 4.305 1.00 0.00 C ATOM 0 HA PHE A 7 -4.668 -2.692 2.896 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.638 -2.961 0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.463 -4.182 0.993 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.623 -5.304 3.256 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.689 -2.682 1.782 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.206 -6.211 4.935 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.271 -3.589 3.459 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.532 -5.354 5.035 1.00 0.00 H new ATOM 96 N PHE A 8 -4.610 -1.385 -0.125 1.00 0.00 N ATOM 97 CA PHE A 8 -3.647 -0.865 -1.138 1.00 0.00 C ATOM 98 C PHE A 8 -2.664 0.109 -0.482 1.00 0.00 C ATOM 99 O PHE A 8 -1.464 -0.075 -0.536 1.00 0.00 O ATOM 100 CB PHE A 8 -4.510 -0.141 -2.171 1.00 0.00 C ATOM 101 CG PHE A 8 -3.626 0.451 -3.241 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.476 -0.232 -3.655 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.955 1.683 -3.820 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.655 0.318 -4.647 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.134 2.231 -4.813 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.984 1.549 -5.226 1.00 0.00 C ATOM 0 H PHE A 8 -5.586 -1.397 -0.420 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.053 -1.660 -1.589 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.222 -0.836 -2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.091 0.645 -1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.222 -1.183 -3.209 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.842 2.210 -3.501 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.767 -0.208 -4.966 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.388 3.180 -5.260 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.350 1.972 -5.991 1.00 0.00 H new ATOM 116 N ARG A 9 -3.163 1.144 0.135 1.00 0.00 N ATOM 117 CA ARG A 9 -2.257 2.128 0.793 1.00 0.00 C ATOM 118 C ARG A 9 -1.276 1.407 1.721 1.00 0.00 C ATOM 119 O ARG A 9 -0.085 1.646 1.688 1.00 0.00 O ATOM 120 CB ARG A 9 -3.181 3.043 1.597 1.00 0.00 C ATOM 121 CG ARG A 9 -2.471 4.368 1.878 1.00 0.00 C ATOM 122 CD ARG A 9 -3.501 5.499 1.931 1.00 0.00 C ATOM 123 NE ARG A 9 -3.080 6.453 0.867 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.646 6.410 -0.308 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.908 6.716 -0.436 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.949 6.063 -1.356 1.00 0.00 N ATOM 0 H ARG A 9 -4.159 1.351 0.212 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.660 2.685 0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.103 3.223 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.460 2.562 2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.930 4.310 2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.734 4.570 1.101 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.508 5.124 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.511 5.978 2.910 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.350 7.139 1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.452 6.989 0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.350 6.682 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.962 5.825 -1.256 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.391 6.029 -2.274 1.00 0.00 H new ATOM 140 N LEU A 10 -1.767 0.525 2.549 1.00 0.00 N ATOM 141 CA LEU A 10 -0.861 -0.211 3.478 1.00 0.00 C ATOM 142 C LEU A 10 0.225 -0.946 2.687 1.00 0.00 C ATOM 143 O LEU A 10 1.402 -0.804 2.953 1.00 0.00 O ATOM 144 CB LEU A 10 -1.764 -1.209 4.203 1.00 0.00 C ATOM 145 CG LEU A 10 -2.281 -0.581 5.499 1.00 0.00 C ATOM 146 CD1 LEU A 10 -3.249 0.555 5.164 1.00 0.00 C ATOM 147 CD2 LEU A 10 -3.011 -1.644 6.323 1.00 0.00 C ATOM 0 H LEU A 10 -2.755 0.282 2.623 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.351 0.457 4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.601 -1.490 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.211 -2.122 4.424 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.442 -0.187 6.072 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.618 1.003 6.087 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.732 1.312 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.088 0.161 4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.380 -1.198 7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.850 -2.036 5.749 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.323 -2.455 6.561 1.00 0.00 H new ATOM 159 N PHE A 11 -0.160 -1.729 1.718 1.00 0.00 N ATOM 160 CA PHE A 11 0.852 -2.471 0.911 1.00 0.00 C ATOM 161 C PHE A 11 1.852 -1.494 0.289 1.00 0.00 C ATOM 162 O PHE A 11 3.050 -1.638 0.437 1.00 0.00 O ATOM 163 CB PHE A 11 0.047 -3.182 -0.178 1.00 0.00 C ATOM 164 CG PHE A 11 0.325 -4.664 -0.124 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.190 -5.436 0.925 1.00 0.00 C ATOM 166 CD2 PHE A 11 1.098 -5.268 -1.123 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.067 -6.811 0.974 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.356 -6.643 -1.073 1.00 0.00 C ATOM 169 CZ PHE A 11 0.841 -7.415 -0.025 1.00 0.00 C ATOM 0 H PHE A 11 -1.131 -1.888 1.449 1.00 0.00 H new ATOM 0 HA PHE A 11 1.428 -3.172 1.515 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.018 -2.996 -0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.313 -2.787 -1.158 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.786 -4.970 1.696 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.495 -4.673 -1.932 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.332 -7.406 1.782 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.953 -7.108 -1.843 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.040 -8.476 0.013 1.00 0.00 H new ATOM 179 N ASN A 12 1.371 -0.501 -0.406 1.00 0.00 N ATOM 180 CA ASN A 12 2.295 0.484 -1.038 1.00 0.00 C ATOM 181 C ASN A 12 3.249 1.062 0.011 1.00 0.00 C ATOM 182 O ASN A 12 4.450 1.085 -0.173 1.00 0.00 O ATOM 183 CB ASN A 12 1.385 1.580 -1.596 1.00 0.00 C ATOM 184 CG ASN A 12 1.956 2.093 -2.920 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.246 2.247 -3.044 1.00 0.00 O flip ATOM 186 ND2 ASN A 12 1.220 2.357 -3.850 1.00 0.00 N flip ATOM 0 H ASN A 12 0.378 -0.328 -0.564 1.00 0.00 H new ATOM 0 HA ASN A 12 2.912 0.032 -1.814 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.379 1.189 -1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.304 2.399 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.212 2.236 -3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.610 2.699 -4.728 1.00 0.00 H new ATOM 193 N ARG A 13 2.724 1.530 1.110 1.00 0.00 N ATOM 194 CA ARG A 13 3.602 2.107 2.169 1.00 0.00 C ATOM 195 C ARG A 13 4.635 1.072 2.621 1.00 0.00 C ATOM 196 O ARG A 13 5.823 1.326 2.624 1.00 0.00 O ATOM 197 CB ARG A 13 2.656 2.459 3.318 1.00 0.00 C ATOM 198 CG ARG A 13 2.565 3.981 3.456 1.00 0.00 C ATOM 199 CD ARG A 13 1.122 4.431 3.214 1.00 0.00 C ATOM 200 NE ARG A 13 1.241 5.705 2.452 1.00 0.00 N ATOM 201 CZ ARG A 13 1.002 5.722 1.169 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.211 4.652 0.452 1.00 0.00 N ATOM 203 NH2 ARG A 13 0.556 6.810 0.603 1.00 0.00 N ATOM 0 H ARG A 13 1.726 1.538 1.321 1.00 0.00 H new ATOM 0 HA ARG A 13 4.158 2.976 1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.667 2.040 3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.017 2.020 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.890 4.287 4.450 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.232 4.462 2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.564 3.684 2.650 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.592 4.581 4.155 1.00 0.00 H new ATOM 0 HE ARG A 13 1.509 6.564 2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.561 3.802 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.024 4.665 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.394 7.647 1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.369 6.824 -0.400 1.00 0.00 H new ATOM 217 N SER A 14 4.191 -0.095 3.004 1.00 0.00 N ATOM 218 CA SER A 14 5.149 -1.144 3.456 1.00 0.00 C ATOM 219 C SER A 14 6.228 -1.369 2.393 1.00 0.00 C ATOM 220 O SER A 14 7.409 -1.333 2.676 1.00 0.00 O ATOM 221 CB SER A 14 4.303 -2.403 3.634 1.00 0.00 C ATOM 222 OG SER A 14 3.305 -2.164 4.619 1.00 0.00 O ATOM 0 H SER A 14 3.208 -0.367 3.023 1.00 0.00 H new ATOM 0 HA SER A 14 5.663 -0.865 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.838 -2.679 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.934 -3.239 3.935 1.00 0.00 H new ATOM 0 HG SER A 14 2.512 -1.775 4.194 1.00 0.00 H new ATOM 228 N PHE A 15 5.830 -1.598 1.172 1.00 0.00 N ATOM 229 CA PHE A 15 6.833 -1.825 0.091 1.00 0.00 C ATOM 230 C PHE A 15 7.785 -0.630 -0.006 1.00 0.00 C ATOM 231 O PHE A 15 8.987 -0.769 0.109 1.00 0.00 O ATOM 232 CB PHE A 15 6.010 -1.960 -1.191 1.00 0.00 C ATOM 233 CG PHE A 15 6.749 -2.838 -2.173 1.00 0.00 C ATOM 234 CD1 PHE A 15 8.149 -2.833 -2.201 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.033 -3.656 -3.055 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.833 -3.646 -3.112 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.718 -4.470 -3.965 1.00 0.00 C ATOM 238 CZ PHE A 15 8.118 -4.465 -3.994 1.00 0.00 C ATOM 0 H PHE A 15 4.855 -1.638 0.875 1.00 0.00 H new ATOM 0 HA PHE A 15 7.447 -2.706 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.034 -2.390 -0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.833 -0.977 -1.627 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.701 -2.202 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.953 -3.659 -3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.913 -3.642 -3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.166 -5.102 -4.645 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.646 -5.093 -4.697 1.00 0.00 H new ATOM 248 N THR A 16 7.258 0.546 -0.215 1.00 0.00 N ATOM 249 CA THR A 16 8.134 1.749 -0.319 1.00 0.00 C ATOM 250 C THR A 16 9.045 1.845 0.907 1.00 0.00 C ATOM 251 O THR A 16 10.240 2.033 0.791 1.00 0.00 O ATOM 252 CB THR A 16 7.171 2.937 -0.367 1.00 0.00 C ATOM 253 OG1 THR A 16 6.341 2.917 0.786 1.00 0.00 O ATOM 254 CG2 THR A 16 6.305 2.844 -1.623 1.00 0.00 C ATOM 0 H THR A 16 6.259 0.726 -0.318 1.00 0.00 H new ATOM 0 HA THR A 16 8.782 1.715 -1.195 1.00 0.00 H new ATOM 0 HB THR A 16 7.740 3.866 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.178 1.989 1.056 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.620 3.691 -1.656 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.943 2.859 -2.507 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.734 1.916 -1.603 1.00 0.00 H new ATOM 262 N GLN A 17 8.492 1.717 2.081 1.00 0.00 N ATOM 263 CA GLN A 17 9.327 1.800 3.313 1.00 0.00 C ATOM 264 C GLN A 17 10.459 0.771 3.255 1.00 0.00 C ATOM 265 O GLN A 17 11.622 1.107 3.363 1.00 0.00 O ATOM 266 CB GLN A 17 8.370 1.481 4.463 1.00 0.00 C ATOM 267 CG GLN A 17 8.424 2.606 5.499 1.00 0.00 C ATOM 268 CD GLN A 17 9.317 2.183 6.665 1.00 0.00 C ATOM 269 OE1 GLN A 17 10.475 2.547 6.723 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.826 1.422 7.605 1.00 0.00 N ATOM 0 H GLN A 17 7.497 1.558 2.241 1.00 0.00 H new ATOM 0 HA GLN A 17 9.793 2.778 3.431 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.354 1.369 4.084 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.644 0.533 4.926 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.811 3.517 5.042 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.420 2.832 5.859 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.854 1.116 7.558 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.414 1.134 8.387 1.00 0.00 H new