USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 : amide:sc= 0.016 K(o=0.016,f=-1.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 83:sc= 0.828 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.112 -1.311 2.920 1.00 0.00 N ATOM 77 CA PHE A 7 -5.312 -2.504 2.519 1.00 0.00 C ATOM 78 C PHE A 7 -4.292 -2.117 1.446 1.00 0.00 C ATOM 79 O PHE A 7 -3.098 -2.196 1.653 1.00 0.00 O ATOM 80 CB PHE A 7 -6.333 -3.494 1.959 1.00 0.00 C ATOM 81 CG PHE A 7 -6.707 -4.492 3.028 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.779 -4.090 4.367 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.983 -5.821 2.681 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.125 -5.015 5.359 1.00 0.00 C ATOM 85 CE2 PHE A 7 -7.329 -6.746 3.671 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.401 -6.344 5.011 1.00 0.00 C ATOM 0 HA PHE A 7 -4.751 -2.927 3.352 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.221 -2.962 1.617 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.917 -4.011 1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.567 -3.065 4.635 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.928 -6.131 1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.179 -4.705 6.392 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.541 -7.770 3.402 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.669 -7.058 5.776 1.00 0.00 H new ATOM 96 N PHE A 8 -4.755 -1.696 0.301 1.00 0.00 N ATOM 97 CA PHE A 8 -3.809 -1.302 -0.783 1.00 0.00 C ATOM 98 C PHE A 8 -2.888 -0.182 -0.292 1.00 0.00 C ATOM 99 O PHE A 8 -1.690 -0.219 -0.491 1.00 0.00 O ATOM 100 CB PHE A 8 -4.699 -0.806 -1.924 1.00 0.00 C ATOM 101 CG PHE A 8 -3.852 -0.558 -3.150 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.056 -1.585 -3.671 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.865 0.699 -3.766 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.272 -1.354 -4.807 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.082 0.929 -4.904 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.285 -0.098 -5.424 1.00 0.00 C ATOM 0 H PHE A 8 -5.744 -1.608 0.069 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.169 -2.127 -1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.471 -1.543 -2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.209 0.111 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.047 -2.555 -3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.479 1.491 -3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.656 -2.146 -5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.093 1.898 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.680 0.079 -6.301 1.00 0.00 H new ATOM 116 N ARG A 9 -3.439 0.813 0.349 1.00 0.00 N ATOM 117 CA ARG A 9 -2.593 1.932 0.854 1.00 0.00 C ATOM 118 C ARG A 9 -1.519 1.392 1.802 1.00 0.00 C ATOM 119 O ARG A 9 -0.350 1.700 1.673 1.00 0.00 O ATOM 120 CB ARG A 9 -3.558 2.851 1.603 1.00 0.00 C ATOM 121 CG ARG A 9 -3.435 4.275 1.058 1.00 0.00 C ATOM 122 CD ARG A 9 -2.022 4.802 1.321 1.00 0.00 C ATOM 123 NE ARG A 9 -2.085 5.407 2.681 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.507 4.809 3.688 1.00 0.00 C ATOM 125 NH1 ARG A 9 -0.385 4.167 3.509 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.051 4.855 4.873 1.00 0.00 N ATOM 0 H ARG A 9 -4.436 0.899 0.545 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.075 2.455 0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.581 2.493 1.487 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.335 2.838 2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.645 4.286 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.171 4.923 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.287 3.998 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.730 5.540 0.574 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.579 6.288 2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.041 4.132 2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.066 3.700 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.927 5.358 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.600 4.388 5.660 1.00 0.00 H new ATOM 140 N LEU A 10 -1.906 0.586 2.753 1.00 0.00 N ATOM 141 CA LEU A 10 -0.905 0.026 3.706 1.00 0.00 C ATOM 142 C LEU A 10 0.140 -0.796 2.948 1.00 0.00 C ATOM 143 O LEU A 10 1.329 -0.604 3.107 1.00 0.00 O ATOM 144 CB LEU A 10 -1.712 -0.870 4.647 1.00 0.00 C ATOM 145 CG LEU A 10 -1.400 -0.498 6.097 1.00 0.00 C ATOM 146 CD1 LEU A 10 0.116 -0.429 6.293 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.017 0.865 6.418 1.00 0.00 C ATOM 0 H LEU A 10 -2.870 0.291 2.911 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.367 0.805 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.778 -0.754 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.467 -1.917 4.468 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.818 -1.253 6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.338 -0.164 7.327 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.557 -1.399 6.065 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.535 0.325 5.627 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.795 1.131 7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.599 1.620 5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.097 0.817 6.280 1.00 0.00 H new ATOM 159 N PHE A 11 -0.293 -1.707 2.121 1.00 0.00 N ATOM 160 CA PHE A 11 0.678 -2.537 1.351 1.00 0.00 C ATOM 161 C PHE A 11 1.638 -1.633 0.575 1.00 0.00 C ATOM 162 O PHE A 11 2.837 -1.828 0.588 1.00 0.00 O ATOM 163 CB PHE A 11 -0.179 -3.362 0.390 1.00 0.00 C ATOM 164 CG PHE A 11 0.008 -4.831 0.684 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.289 -5.334 0.941 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.098 -5.688 0.698 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.463 -6.696 1.214 1.00 0.00 C ATOM 168 CE2 PHE A 11 -0.923 -7.051 0.970 1.00 0.00 C ATOM 169 CZ PHE A 11 0.358 -7.555 1.228 1.00 0.00 C ATOM 0 H PHE A 11 -1.276 -1.913 1.945 1.00 0.00 H new ATOM 0 HA PHE A 11 1.287 -3.170 1.996 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.229 -3.090 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.103 -3.148 -0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.142 -4.672 0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.086 -5.299 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.451 -7.084 1.414 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.776 -7.713 0.981 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.493 -8.606 1.438 1.00 0.00 H new ATOM 179 N ASN A 12 1.121 -0.642 -0.099 1.00 0.00 N ATOM 180 CA ASN A 12 2.005 0.276 -0.872 1.00 0.00 C ATOM 181 C ASN A 12 2.981 0.983 0.071 1.00 0.00 C ATOM 182 O ASN A 12 4.177 0.985 -0.146 1.00 0.00 O ATOM 183 CB ASN A 12 1.057 1.287 -1.520 1.00 0.00 C ATOM 184 CG ASN A 12 0.644 0.787 -2.905 1.00 0.00 C ATOM 185 OD1 ASN A 12 0.826 -0.372 -3.225 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.093 1.617 -3.748 1.00 0.00 N ATOM 0 H ASN A 12 0.125 -0.428 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 12 2.604 -0.252 -1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.175 1.427 -0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.546 2.258 -1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.185 1.293 -4.675 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.060 2.589 -3.480 1.00 0.00 H new ATOM 193 N ARG A 13 2.481 1.582 1.117 1.00 0.00 N ATOM 194 CA ARG A 13 3.382 2.286 2.074 1.00 0.00 C ATOM 195 C ARG A 13 4.477 1.335 2.564 1.00 0.00 C ATOM 196 O ARG A 13 5.651 1.642 2.508 1.00 0.00 O ATOM 197 CB ARG A 13 2.478 2.707 3.233 1.00 0.00 C ATOM 198 CG ARG A 13 3.126 3.866 3.992 1.00 0.00 C ATOM 199 CD ARG A 13 2.493 3.985 5.381 1.00 0.00 C ATOM 200 NE ARG A 13 1.720 5.257 5.343 1.00 0.00 N ATOM 201 CZ ARG A 13 2.327 6.395 5.540 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.177 6.520 6.522 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.083 7.410 4.754 1.00 0.00 N ATOM 0 H ARG A 13 1.489 1.615 1.350 1.00 0.00 H new ATOM 0 HA ARG A 13 3.883 3.140 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.501 3.007 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.315 1.865 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.199 3.700 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.993 4.796 3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.845 3.135 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.254 4.008 6.161 1.00 0.00 H new ATOM 0 HE ARG A 13 0.716 5.239 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.367 5.728 7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.651 7.410 6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.418 7.313 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.557 8.300 4.908 1.00 0.00 H new ATOM 217 N SER A 14 4.101 0.180 3.042 1.00 0.00 N ATOM 218 CA SER A 14 5.120 -0.790 3.534 1.00 0.00 C ATOM 219 C SER A 14 6.108 -1.129 2.413 1.00 0.00 C ATOM 220 O SER A 14 7.308 -1.065 2.589 1.00 0.00 O ATOM 221 CB SER A 14 4.325 -2.029 3.941 1.00 0.00 C ATOM 222 OG SER A 14 5.218 -3.022 4.427 1.00 0.00 O ATOM 0 H SER A 14 3.133 -0.134 3.113 1.00 0.00 H new ATOM 0 HA SER A 14 5.704 -0.392 4.364 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.596 -1.771 4.710 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.766 -2.413 3.088 1.00 0.00 H new ATOM 0 HG SER A 14 4.710 -3.818 4.691 1.00 0.00 H new ATOM 228 N PHE A 15 5.610 -1.491 1.262 1.00 0.00 N ATOM 229 CA PHE A 15 6.520 -1.833 0.132 1.00 0.00 C ATOM 230 C PHE A 15 7.490 -0.680 -0.133 1.00 0.00 C ATOM 231 O PHE A 15 8.672 -0.883 -0.333 1.00 0.00 O ATOM 232 CB PHE A 15 5.598 -2.045 -1.069 1.00 0.00 C ATOM 233 CG PHE A 15 5.372 -3.523 -1.277 1.00 0.00 C ATOM 234 CD1 PHE A 15 4.452 -4.210 -0.476 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.084 -4.208 -2.270 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.243 -5.581 -0.668 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.874 -5.579 -2.462 1.00 0.00 C ATOM 238 CZ PHE A 15 4.954 -6.265 -1.662 1.00 0.00 C ATOM 0 H PHE A 15 4.614 -1.565 1.055 1.00 0.00 H new ATOM 0 HA PHE A 15 7.125 -2.715 0.342 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.646 -1.541 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.041 -1.605 -1.963 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.903 -3.682 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.795 -3.679 -2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.534 -6.111 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.422 -6.107 -3.228 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.792 -7.322 -1.811 1.00 0.00 H new ATOM 248 N THR A 16 7.001 0.531 -0.135 1.00 0.00 N ATOM 249 CA THR A 16 7.897 1.696 -0.385 1.00 0.00 C ATOM 250 C THR A 16 8.921 1.827 0.746 1.00 0.00 C ATOM 251 O THR A 16 10.102 1.992 0.511 1.00 0.00 O ATOM 252 CB THR A 16 6.969 2.911 -0.412 1.00 0.00 C ATOM 253 OG1 THR A 16 6.008 2.746 -1.445 1.00 0.00 O ATOM 254 CG2 THR A 16 7.789 4.176 -0.672 1.00 0.00 C ATOM 0 H THR A 16 6.021 0.763 0.026 1.00 0.00 H new ATOM 0 HA THR A 16 8.460 1.593 -1.313 1.00 0.00 H new ATOM 0 HB THR A 16 6.460 3.002 0.548 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.272 2.185 -1.121 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.127 5.041 -0.691 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.526 4.301 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.299 4.088 -1.631 1.00 0.00 H new ATOM 262 N GLN A 17 8.478 1.755 1.971 1.00 0.00 N ATOM 263 CA GLN A 17 9.427 1.875 3.115 1.00 0.00 C ATOM 264 C GLN A 17 10.501 0.787 3.027 1.00 0.00 C ATOM 265 O GLN A 17 11.676 1.046 3.198 1.00 0.00 O ATOM 266 CB GLN A 17 8.568 1.681 4.364 1.00 0.00 C ATOM 267 CG GLN A 17 9.288 2.276 5.577 1.00 0.00 C ATOM 268 CD GLN A 17 9.566 1.170 6.598 1.00 0.00 C ATOM 269 OE1 GLN A 17 10.533 0.445 6.477 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.753 1.012 7.606 1.00 0.00 N ATOM 0 H GLN A 17 7.501 1.618 2.230 1.00 0.00 H new ATOM 0 HA GLN A 17 9.946 2.833 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.599 2.163 4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.377 0.620 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.223 2.742 5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.677 3.058 6.029 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.941 1.621 7.707 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.929 0.279 8.293 1.00 0.00 H new