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= -0.11 K(o=-0.11,f=-2.6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 108:sc= 1.21 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -5.997 -1.360 2.476 1.00 0.00 N ATOM 77 CA PHE A 7 -5.110 -2.470 2.024 1.00 0.00 C ATOM 78 C PHE A 7 -4.110 -1.957 0.984 1.00 0.00 C ATOM 79 O PHE A 7 -2.911 -2.057 1.159 1.00 0.00 O ATOM 80 CB PHE A 7 -6.052 -3.500 1.399 1.00 0.00 C ATOM 81 CG PHE A 7 -7.033 -3.982 2.441 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.660 -4.987 3.342 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.315 -3.425 2.506 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.569 -5.434 4.308 1.00 0.00 C ATOM 85 CE2 PHE A 7 -9.225 -3.872 3.472 1.00 0.00 C ATOM 86 CZ PHE A 7 -8.852 -4.877 4.373 1.00 0.00 C ATOM 0 HA PHE A 7 -4.528 -2.894 2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.586 -3.057 0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.480 -4.341 1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.671 -5.417 3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.603 -2.650 1.811 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.281 -6.209 5.003 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.214 -3.442 3.522 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.554 -5.222 5.118 1.00 0.00 H new ATOM 96 N PHE A 8 -4.592 -1.409 -0.098 1.00 0.00 N ATOM 97 CA PHE A 8 -3.668 -0.891 -1.147 1.00 0.00 C ATOM 98 C PHE A 8 -2.637 0.054 -0.524 1.00 0.00 C ATOM 99 O PHE A 8 -1.447 -0.095 -0.719 1.00 0.00 O ATOM 100 CB PHE A 8 -4.566 -0.135 -2.127 1.00 0.00 C ATOM 101 CG PHE A 8 -5.147 -1.103 -3.128 1.00 0.00 C ATOM 102 CD1 PHE A 8 -5.429 -2.420 -2.746 1.00 0.00 C ATOM 103 CD2 PHE A 8 -5.404 -0.685 -4.439 1.00 0.00 C ATOM 104 CE1 PHE A 8 -5.968 -3.319 -3.675 1.00 0.00 C ATOM 105 CE2 PHE A 8 -5.944 -1.583 -5.368 1.00 0.00 C ATOM 106 CZ PHE A 8 -6.225 -2.900 -4.986 1.00 0.00 C ATOM 0 H PHE A 8 -5.585 -1.298 -0.301 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.111 -1.689 -1.638 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.367 0.370 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.992 0.636 -2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.231 -2.743 -1.735 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.186 0.331 -4.734 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.185 -4.335 -3.380 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.144 -1.260 -6.379 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.640 -3.593 -5.703 1.00 0.00 H new ATOM 116 N ARG A 9 -3.084 1.025 0.224 1.00 0.00 N ATOM 117 CA ARG A 9 -2.129 1.979 0.858 1.00 0.00 C ATOM 118 C ARG A 9 -1.162 1.226 1.776 1.00 0.00 C ATOM 119 O ARG A 9 0.040 1.388 1.695 1.00 0.00 O ATOM 120 CB ARG A 9 -3.003 2.935 1.669 1.00 0.00 C ATOM 121 CG ARG A 9 -2.121 3.988 2.342 1.00 0.00 C ATOM 122 CD ARG A 9 -2.480 5.375 1.805 1.00 0.00 C ATOM 123 NE ARG A 9 -2.175 6.311 2.923 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.970 6.374 3.956 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.191 6.812 3.814 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.543 6.000 5.131 1.00 0.00 N ATOM 0 H ARG A 9 -4.069 1.200 0.424 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.523 2.507 0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.732 3.418 1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.565 2.381 2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.261 3.958 3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.070 3.773 2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.897 5.618 0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.531 5.429 1.521 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.345 6.902 2.881 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.524 7.105 2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.812 6.861 4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.588 5.659 5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.164 6.049 5.939 1.00 0.00 H new ATOM 140 N LEU A 10 -1.676 0.404 2.649 1.00 0.00 N ATOM 141 CA LEU A 10 -0.786 -0.358 3.571 1.00 0.00 C ATOM 142 C LEU A 10 0.279 -1.116 2.773 1.00 0.00 C ATOM 143 O LEU A 10 1.455 -1.054 3.073 1.00 0.00 O ATOM 144 CB LEU A 10 -1.710 -1.337 4.296 1.00 0.00 C ATOM 145 CG LEU A 10 -0.872 -2.408 4.996 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.029 -1.760 6.095 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.800 -3.455 5.617 1.00 0.00 C ATOM 0 H LEU A 10 -2.674 0.227 2.764 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.257 0.294 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.321 -0.805 5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.394 -1.802 3.586 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.215 -2.887 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.568 -2.524 6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.632 -1.013 5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.685 -1.280 6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.204 -4.219 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.456 -2.975 6.343 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.402 -3.918 4.835 1.00 0.00 H new ATOM 159 N PHE A 11 -0.124 -1.830 1.758 1.00 0.00 N ATOM 160 CA PHE A 11 0.866 -2.590 0.941 1.00 0.00 C ATOM 161 C PHE A 11 1.842 -1.627 0.261 1.00 0.00 C ATOM 162 O PHE A 11 3.042 -1.817 0.296 1.00 0.00 O ATOM 163 CB PHE A 11 0.031 -3.333 -0.102 1.00 0.00 C ATOM 164 CG PHE A 11 -0.479 -4.626 0.488 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.731 -4.717 1.862 1.00 0.00 C ATOM 166 CD2 PHE A 11 -0.699 -5.734 -0.340 1.00 0.00 C ATOM 167 CE1 PHE A 11 -1.203 -5.916 2.409 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.172 -6.933 0.207 1.00 0.00 C ATOM 169 CZ PHE A 11 -1.424 -7.024 1.582 1.00 0.00 C ATOM 0 H PHE A 11 -1.095 -1.920 1.459 1.00 0.00 H new ATOM 0 HA PHE A 11 1.464 -3.272 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.806 -2.712 -0.423 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.634 -3.538 -0.987 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.561 -3.862 2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.504 -5.664 -1.400 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.397 -5.986 3.469 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.343 -7.788 -0.431 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.789 -7.949 2.004 1.00 0.00 H new ATOM 179 N ASN A 12 1.338 -0.594 -0.356 1.00 0.00 N ATOM 180 CA ASN A 12 2.238 0.381 -1.037 1.00 0.00 C ATOM 181 C ASN A 12 3.180 1.031 -0.020 1.00 0.00 C ATOM 182 O ASN A 12 4.373 1.117 -0.232 1.00 0.00 O ATOM 183 CB ASN A 12 1.302 1.426 -1.646 1.00 0.00 C ATOM 184 CG ASN A 12 0.860 0.967 -3.037 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.319 -0.044 -3.530 1.00 0.00 O ATOM 186 ND2 ASN A 12 -0.020 1.672 -3.694 1.00 0.00 N ATOM 0 H ASN A 12 0.342 -0.382 -0.418 1.00 0.00 H new ATOM 0 HA ASN A 12 2.865 -0.093 -1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.432 1.568 -1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.809 2.389 -1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.322 1.374 -4.621 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.405 2.521 -3.280 1.00 0.00 H new ATOM 193 N ARG A 13 2.653 1.488 1.083 1.00 0.00 N ATOM 194 CA ARG A 13 3.519 2.132 2.112 1.00 0.00 C ATOM 195 C ARG A 13 4.555 1.132 2.632 1.00 0.00 C ATOM 196 O ARG A 13 5.739 1.405 2.655 1.00 0.00 O ATOM 197 CB ARG A 13 2.564 2.546 3.231 1.00 0.00 C ATOM 198 CG ARG A 13 2.762 4.029 3.550 1.00 0.00 C ATOM 199 CD ARG A 13 1.989 4.877 2.538 1.00 0.00 C ATOM 200 NE ARG A 13 3.004 5.797 1.953 1.00 0.00 N ATOM 201 CZ ARG A 13 2.662 6.628 1.007 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.549 7.303 1.102 1.00 0.00 N ATOM 203 NH2 ARG A 13 3.434 6.785 -0.034 1.00 0.00 N ATOM 0 H ARG A 13 1.661 1.444 1.316 1.00 0.00 H new ATOM 0 HA ARG A 13 4.072 2.983 1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.533 2.363 2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.748 1.944 4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.415 4.244 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.822 4.281 3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.531 4.255 1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.184 5.432 3.020 1.00 0.00 H new ATOM 0 HE ARG A 13 3.966 5.777 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.946 7.181 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.282 7.953 0.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.304 6.258 -0.108 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.167 7.435 -0.774 1.00 0.00 H new ATOM 217 N SER A 14 4.119 -0.025 3.050 1.00 0.00 N ATOM 218 CA SER A 14 5.079 -1.041 3.568 1.00 0.00 C ATOM 219 C SER A 14 6.122 -1.378 2.498 1.00 0.00 C ATOM 220 O SER A 14 7.303 -1.453 2.771 1.00 0.00 O ATOM 221 CB SER A 14 4.225 -2.267 3.888 1.00 0.00 C ATOM 222 OG SER A 14 5.036 -3.257 4.505 1.00 0.00 O ATOM 0 H SER A 14 3.140 -0.311 3.055 1.00 0.00 H new ATOM 0 HA SER A 14 5.624 -0.685 4.442 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.404 -1.990 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.780 -2.663 2.975 1.00 0.00 H new ATOM 0 HG SER A 14 4.490 -4.044 4.713 1.00 0.00 H new ATOM 228 N PHE A 15 5.693 -1.581 1.282 1.00 0.00 N ATOM 229 CA PHE A 15 6.661 -1.912 0.197 1.00 0.00 C ATOM 230 C PHE A 15 7.606 -0.733 -0.048 1.00 0.00 C ATOM 231 O PHE A 15 8.812 -0.869 0.011 1.00 0.00 O ATOM 232 CB PHE A 15 5.797 -2.171 -1.038 1.00 0.00 C ATOM 233 CG PHE A 15 5.516 -3.650 -1.155 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.114 -4.378 -0.028 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.658 -4.294 -2.390 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.854 -5.749 -0.137 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.398 -5.665 -2.499 1.00 0.00 C ATOM 238 CZ PHE A 15 4.996 -6.393 -1.372 1.00 0.00 C ATOM 0 H PHE A 15 4.716 -1.532 0.993 1.00 0.00 H new ATOM 0 HA PHE A 15 7.284 -2.771 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.861 -1.617 -0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.307 -1.815 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.005 -3.882 0.925 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.968 -3.733 -3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.544 -6.310 0.732 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.507 -6.161 -3.452 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.796 -7.451 -1.456 1.00 0.00 H new ATOM 248 N THR A 16 7.068 0.424 -0.321 1.00 0.00 N ATOM 249 CA THR A 16 7.937 1.611 -0.568 1.00 0.00 C ATOM 250 C THR A 16 8.849 1.859 0.636 1.00 0.00 C ATOM 251 O THR A 16 10.051 1.974 0.504 1.00 0.00 O ATOM 252 CB THR A 16 6.968 2.779 -0.758 1.00 0.00 C ATOM 253 OG1 THR A 16 5.939 2.396 -1.660 1.00 0.00 O ATOM 254 CG2 THR A 16 7.722 3.984 -1.321 1.00 0.00 C ATOM 0 H THR A 16 6.065 0.599 -0.384 1.00 0.00 H new ATOM 0 HA THR A 16 8.585 1.475 -1.434 1.00 0.00 H new ATOM 0 HB THR A 16 6.528 3.047 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.101 2.275 -1.167 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.030 4.815 -1.456 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.510 4.277 -0.627 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.164 3.720 -2.282 1.00 0.00 H new ATOM 262 N GLN A 17 8.286 1.942 1.811 1.00 0.00 N ATOM 263 CA GLN A 17 9.122 2.183 3.022 1.00 0.00 C ATOM 264 C GLN A 17 10.184 1.088 3.158 1.00 0.00 C ATOM 265 O GLN A 17 11.350 1.363 3.358 1.00 0.00 O ATOM 266 CB GLN A 17 8.143 2.129 4.196 1.00 0.00 C ATOM 267 CG GLN A 17 8.922 2.020 5.507 1.00 0.00 C ATOM 268 CD GLN A 17 8.310 2.962 6.546 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.552 2.538 7.395 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.609 4.232 6.513 1.00 0.00 N ATOM 0 H GLN A 17 7.285 1.854 1.985 1.00 0.00 H new ATOM 0 HA GLN A 17 9.651 3.135 2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.520 3.023 4.205 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.474 1.275 4.086 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.897 0.993 5.872 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.969 2.275 5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.246 4.588 5.800 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.206 4.869 7.200 1.00 0.00 H new