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= -0.0153 X(o=-0.015,f=-0.21) USER MOD Single : A 14 SER OG : rot -81:sc= 0.376 USER MOD Single : A 16 THR OG1 : rot 106:sc= 0.883 USER MOD Single : A 17 GLN : amide:sc=-0.00727 K(o=-0.0073,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.064 -1.430 2.841 1.00 0.00 N ATOM 77 CA PHE A 7 -5.251 -2.603 2.405 1.00 0.00 C ATOM 78 C PHE A 7 -4.215 -2.167 1.366 1.00 0.00 C ATOM 79 O PHE A 7 -3.024 -2.246 1.593 1.00 0.00 O ATOM 80 CB PHE A 7 -6.256 -3.575 1.787 1.00 0.00 C ATOM 81 CG PHE A 7 -7.307 -3.931 2.810 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.923 -4.373 4.082 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.665 -3.820 2.487 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.898 -4.704 5.031 1.00 0.00 C ATOM 85 CE2 PHE A 7 -9.639 -4.151 3.437 1.00 0.00 C ATOM 86 CZ PHE A 7 -9.256 -4.594 4.709 1.00 0.00 C ATOM 0 HA PHE A 7 -4.703 -3.057 3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.723 -3.124 0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.745 -4.476 1.447 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.876 -4.459 4.331 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.961 -3.479 1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.602 -5.044 6.012 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.686 -4.065 3.188 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.008 -4.851 5.441 1.00 0.00 H new ATOM 96 N PHE A 8 -4.659 -1.705 0.229 1.00 0.00 N ATOM 97 CA PHE A 8 -3.697 -1.262 -0.820 1.00 0.00 C ATOM 98 C PHE A 8 -2.800 -0.148 -0.274 1.00 0.00 C ATOM 99 O PHE A 8 -1.599 -0.158 -0.458 1.00 0.00 O ATOM 100 CB PHE A 8 -4.569 -0.737 -1.961 1.00 0.00 C ATOM 101 CG PHE A 8 -3.725 -0.558 -3.199 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.891 -1.595 -3.635 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.775 0.646 -3.913 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.108 -1.428 -4.783 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.992 0.813 -5.061 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.158 -0.224 -5.496 1.00 0.00 C ATOM 0 H PHE A 8 -5.644 -1.615 -0.019 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.041 -2.068 -1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.383 -1.434 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.024 0.212 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.852 -2.524 -3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.418 1.446 -3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.465 -2.228 -5.119 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.031 1.742 -5.611 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.553 -0.095 -6.381 1.00 0.00 H new ATOM 116 N ARG A 9 -3.375 0.811 0.400 1.00 0.00 N ATOM 117 CA ARG A 9 -2.554 1.923 0.960 1.00 0.00 C ATOM 118 C ARG A 9 -1.483 1.366 1.901 1.00 0.00 C ATOM 119 O ARG A 9 -0.322 1.715 1.810 1.00 0.00 O ATOM 120 CB ARG A 9 -3.545 2.796 1.730 1.00 0.00 C ATOM 121 CG ARG A 9 -3.514 4.219 1.172 1.00 0.00 C ATOM 122 CD ARG A 9 -2.741 5.128 2.130 1.00 0.00 C ATOM 123 NE ARG A 9 -1.523 5.533 1.376 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.105 6.769 1.427 1.00 0.00 C ATOM 125 NH1 ARG A 9 -1.192 7.442 2.542 1.00 0.00 N ATOM 126 NH2 ARG A 9 -0.601 7.331 0.363 1.00 0.00 N ATOM 0 H ARG A 9 -4.376 0.873 0.587 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.033 2.485 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.550 2.383 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.291 2.804 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.043 4.225 0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.530 4.592 1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.335 5.996 2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.480 4.603 3.049 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.015 4.845 0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.587 7.002 3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.865 8.407 2.582 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.534 6.805 -0.508 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.274 8.296 0.402 1.00 0.00 H new ATOM 140 N LEU A 10 -1.862 0.502 2.801 1.00 0.00 N ATOM 141 CA LEU A 10 -0.865 -0.077 3.745 1.00 0.00 C ATOM 142 C LEU A 10 0.191 -0.873 2.973 1.00 0.00 C ATOM 143 O LEU A 10 1.378 -0.681 3.148 1.00 0.00 O ATOM 144 CB LEU A 10 -1.671 -1.001 4.658 1.00 0.00 C ATOM 145 CG LEU A 10 -0.763 -1.554 5.757 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.916 -0.707 7.022 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.160 -3.000 6.064 1.00 0.00 C ATOM 0 H LEU A 10 -2.819 0.172 2.924 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.336 0.691 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.504 -0.455 5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.098 -1.820 4.079 1.00 0.00 H new ATOM 0 HG LEU A 10 0.274 -1.522 5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.268 -1.102 7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.636 0.324 6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.952 -0.739 7.358 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.514 -3.396 6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.197 -3.029 6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.053 -3.606 5.164 1.00 0.00 H new ATOM 159 N PHE A 11 -0.233 -1.764 2.119 1.00 0.00 N ATOM 160 CA PHE A 11 0.746 -2.571 1.335 1.00 0.00 C ATOM 161 C PHE A 11 1.704 -1.645 0.578 1.00 0.00 C ATOM 162 O PHE A 11 2.897 -1.869 0.540 1.00 0.00 O ATOM 163 CB PHE A 11 -0.102 -3.382 0.357 1.00 0.00 C ATOM 164 CG PHE A 11 0.727 -4.505 -0.219 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.876 -4.215 -0.964 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.346 -5.835 -0.007 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.645 -5.256 -1.498 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.116 -6.876 -0.541 1.00 0.00 C ATOM 169 CZ PHE A 11 2.264 -6.587 -1.287 1.00 0.00 C ATOM 0 H PHE A 11 -1.214 -1.968 1.930 1.00 0.00 H new ATOM 0 HA PHE A 11 1.358 -3.212 1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.977 -3.786 0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.468 -2.739 -0.443 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.169 -3.188 -1.127 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.541 -6.058 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.532 -5.033 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.823 -7.903 -0.377 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.856 -7.390 -1.700 1.00 0.00 H new ATOM 179 N ASN A 12 1.189 -0.609 -0.025 1.00 0.00 N ATOM 180 CA ASN A 12 2.070 0.329 -0.778 1.00 0.00 C ATOM 181 C ASN A 12 3.016 1.053 0.185 1.00 0.00 C ATOM 182 O ASN A 12 4.209 1.118 -0.035 1.00 0.00 O ATOM 183 CB ASN A 12 1.116 1.323 -1.440 1.00 0.00 C ATOM 184 CG ASN A 12 1.130 1.111 -2.955 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.114 -0.010 -3.424 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.157 2.149 -3.747 1.00 0.00 N ATOM 0 H ASN A 12 0.197 -0.371 -0.029 1.00 0.00 H new ATOM 0 HA ASN A 12 2.693 -0.186 -1.509 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.106 1.188 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.415 2.344 -1.202 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.165 2.019 -4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.170 3.090 -3.354 1.00 0.00 H new ATOM 193 N ARG A 13 2.493 1.596 1.250 1.00 0.00 N ATOM 194 CA ARG A 13 3.362 2.313 2.225 1.00 0.00 C ATOM 195 C ARG A 13 4.467 1.382 2.733 1.00 0.00 C ATOM 196 O ARG A 13 5.638 1.700 2.670 1.00 0.00 O ATOM 197 CB ARG A 13 2.429 2.712 3.369 1.00 0.00 C ATOM 198 CG ARG A 13 3.235 3.410 4.467 1.00 0.00 C ATOM 199 CD ARG A 13 2.280 4.110 5.435 1.00 0.00 C ATOM 200 NE ARG A 13 3.150 4.990 6.263 1.00 0.00 N ATOM 201 CZ ARG A 13 3.316 4.737 7.532 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.319 4.283 8.242 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.477 4.939 8.092 1.00 0.00 N ATOM 0 H ARG A 13 1.501 1.574 1.487 1.00 0.00 H new ATOM 0 HA ARG A 13 3.855 3.178 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.647 3.376 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.933 1.829 3.773 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.845 2.683 5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.919 4.135 4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.528 4.689 4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.745 3.389 6.053 1.00 0.00 H new ATOM 0 HE ARG A 13 3.617 5.791 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.411 4.126 7.804 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.448 4.085 9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.256 5.295 7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.606 4.741 9.084 1.00 0.00 H new ATOM 217 N SER A 14 4.103 0.234 3.235 1.00 0.00 N ATOM 218 CA SER A 14 5.133 -0.717 3.745 1.00 0.00 C ATOM 219 C SER A 14 6.059 -1.153 2.607 1.00 0.00 C ATOM 220 O SER A 14 7.266 -1.157 2.742 1.00 0.00 O ATOM 221 CB SER A 14 4.341 -1.909 4.281 1.00 0.00 C ATOM 222 OG SER A 14 3.627 -2.515 3.211 1.00 0.00 O ATOM 0 H SER A 14 3.138 -0.087 3.314 1.00 0.00 H new ATOM 0 HA SER A 14 5.764 -0.270 4.513 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.015 -2.632 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.649 -1.582 5.057 1.00 0.00 H new ATOM 0 HG SER A 14 2.803 -2.012 3.041 1.00 0.00 H new ATOM 228 N PHE A 15 5.502 -1.523 1.486 1.00 0.00 N ATOM 229 CA PHE A 15 6.351 -1.959 0.340 1.00 0.00 C ATOM 230 C PHE A 15 7.294 -0.828 -0.080 1.00 0.00 C ATOM 231 O PHE A 15 8.465 -1.041 -0.322 1.00 0.00 O ATOM 232 CB PHE A 15 5.364 -2.281 -0.783 1.00 0.00 C ATOM 233 CG PHE A 15 6.108 -2.392 -2.093 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.918 -3.505 -2.345 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.988 -1.381 -3.053 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.608 -3.608 -3.560 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.677 -1.484 -4.267 1.00 0.00 C ATOM 238 CZ PHE A 15 7.487 -2.597 -4.520 1.00 0.00 C ATOM 0 H PHE A 15 4.497 -1.542 1.314 1.00 0.00 H new ATOM 0 HA PHE A 15 6.976 -2.816 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.844 -3.215 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.605 -1.501 -0.849 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.011 -4.284 -1.603 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.364 -0.522 -2.857 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.233 -4.467 -3.756 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.584 -0.704 -5.009 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.019 -2.676 -5.457 1.00 0.00 H new ATOM 248 N THR A 16 6.791 0.374 -0.169 1.00 0.00 N ATOM 249 CA THR A 16 7.659 1.516 -0.574 1.00 0.00 C ATOM 250 C THR A 16 8.729 1.771 0.492 1.00 0.00 C ATOM 251 O THR A 16 9.894 1.935 0.188 1.00 0.00 O ATOM 252 CB THR A 16 6.713 2.714 -0.681 1.00 0.00 C ATOM 253 OG1 THR A 16 5.603 2.365 -1.498 1.00 0.00 O ATOM 254 CG2 THR A 16 7.454 3.898 -1.303 1.00 0.00 C ATOM 0 H THR A 16 5.818 0.614 0.021 1.00 0.00 H new ATOM 0 HA THR A 16 8.183 1.325 -1.511 1.00 0.00 H new ATOM 0 HB THR A 16 6.362 2.991 0.313 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.810 2.240 -0.936 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.779 4.751 -1.379 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.306 4.164 -0.677 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.806 3.625 -2.298 1.00 0.00 H new ATOM 262 N GLN A 17 8.342 1.805 1.738 1.00 0.00 N ATOM 263 CA GLN A 17 9.337 2.050 2.821 1.00 0.00 C ATOM 264 C GLN A 17 10.396 0.943 2.826 1.00 0.00 C ATOM 265 O GLN A 17 11.575 1.199 2.973 1.00 0.00 O ATOM 266 CB GLN A 17 8.526 2.022 4.117 1.00 0.00 C ATOM 267 CG GLN A 17 7.569 3.214 4.145 1.00 0.00 C ATOM 268 CD GLN A 17 8.263 4.413 4.796 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.302 4.848 4.341 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.729 4.968 5.849 1.00 0.00 N ATOM 0 H GLN A 17 7.381 1.674 2.053 1.00 0.00 H new ATOM 0 HA GLN A 17 9.865 2.994 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.965 1.090 4.188 1.00 0.00 H new ATOM 0 HB3 GLN A 17 9.194 2.058 4.978 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.257 3.467 3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.667 2.957 4.701 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.857 4.603 6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.184 5.767 6.290 1.00 0.00 H new