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= -0.142 K(o=-0.14,f=-1.2!) USER MOD Single : A 14 SER OG : rot 90:sc= 0.0998 USER MOD Single : A 16 THR OG1 : rot 87:sc= 0.563 USER MOD Single : A 17 GLN : amide:sc= -0.202 K(o=-0.2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.083 -1.462 2.465 1.00 0.00 N ATOM 77 CA PHE A 7 -5.156 -2.547 2.030 1.00 0.00 C ATOM 78 C PHE A 7 -4.137 -2.000 1.026 1.00 0.00 C ATOM 79 O PHE A 7 -2.943 -2.139 1.201 1.00 0.00 O ATOM 80 CB PHE A 7 -6.054 -3.592 1.367 1.00 0.00 C ATOM 81 CG PHE A 7 -6.302 -4.727 2.332 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.956 -4.484 3.545 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.877 -6.023 2.012 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.185 -5.537 4.440 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.107 -7.075 2.907 1.00 0.00 C ATOM 86 CZ PHE A 7 -6.760 -6.832 4.121 1.00 0.00 C ATOM 0 HA PHE A 7 -4.589 -2.965 2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.000 -3.139 1.071 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.583 -3.969 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.284 -3.485 3.791 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.372 -6.211 1.076 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.690 -5.350 5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.780 -8.074 2.660 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.936 -7.644 4.812 1.00 0.00 H new ATOM 96 N PHE A 8 -4.599 -1.381 -0.025 1.00 0.00 N ATOM 97 CA PHE A 8 -3.656 -0.826 -1.039 1.00 0.00 C ATOM 98 C PHE A 8 -2.632 0.089 -0.364 1.00 0.00 C ATOM 99 O PHE A 8 -1.454 -0.206 -0.321 1.00 0.00 O ATOM 100 CB PHE A 8 -4.535 -0.029 -2.002 1.00 0.00 C ATOM 101 CG PHE A 8 -3.731 0.347 -3.225 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.226 -0.653 -4.064 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.491 1.695 -3.517 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.480 -0.306 -5.197 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.746 2.043 -4.650 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.240 1.043 -5.490 1.00 0.00 C ATOM 0 H PHE A 8 -5.588 -1.235 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.094 -1.607 -1.551 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.403 -0.620 -2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.910 0.869 -1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.412 -1.693 -3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.880 2.466 -2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.090 -1.077 -5.844 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.561 3.083 -4.876 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.665 1.312 -6.364 1.00 0.00 H new ATOM 116 N ARG A 9 -3.072 1.199 0.165 1.00 0.00 N ATOM 117 CA ARG A 9 -2.122 2.132 0.837 1.00 0.00 C ATOM 118 C ARG A 9 -1.196 1.357 1.779 1.00 0.00 C ATOM 119 O ARG A 9 -0.003 1.585 1.818 1.00 0.00 O ATOM 120 CB ARG A 9 -3.007 3.096 1.627 1.00 0.00 C ATOM 121 CG ARG A 9 -3.026 4.459 0.932 1.00 0.00 C ATOM 122 CD ARG A 9 -2.030 5.397 1.619 1.00 0.00 C ATOM 123 NE ARG A 9 -2.617 5.665 2.961 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.143 6.629 3.701 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.201 7.864 3.279 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.610 6.360 4.861 1.00 0.00 N ATOM 0 H ARG A 9 -4.047 1.500 0.161 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.483 2.655 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.020 2.699 1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.631 3.200 2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.768 4.346 -0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.029 4.885 0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.046 4.935 1.703 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.901 6.320 1.053 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.391 5.094 3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.617 8.074 2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.831 8.618 3.857 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.564 5.396 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.239 7.114 5.439 1.00 0.00 H new ATOM 140 N LEU A 10 -1.738 0.444 2.538 1.00 0.00 N ATOM 141 CA LEU A 10 -0.888 -0.344 3.476 1.00 0.00 C ATOM 142 C LEU A 10 0.218 -1.072 2.706 1.00 0.00 C ATOM 143 O LEU A 10 1.391 -0.882 2.958 1.00 0.00 O ATOM 144 CB LEU A 10 -1.840 -1.350 4.124 1.00 0.00 C ATOM 145 CG LEU A 10 -2.530 -0.700 5.325 1.00 0.00 C ATOM 146 CD1 LEU A 10 -3.712 -1.566 5.766 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.532 -0.574 6.478 1.00 0.00 C ATOM 0 H LEU A 10 -2.731 0.210 2.549 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.396 0.288 4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.584 -1.682 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.289 -2.235 4.443 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.890 0.290 5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.203 -1.103 6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.423 -1.657 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.353 -2.556 6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.022 -0.111 7.334 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.172 -1.564 6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.690 0.043 6.165 1.00 0.00 H new ATOM 159 N PHE A 11 -0.147 -1.901 1.768 1.00 0.00 N ATOM 160 CA PHE A 11 0.883 -2.640 0.982 1.00 0.00 C ATOM 161 C PHE A 11 1.849 -1.653 0.320 1.00 0.00 C ATOM 162 O PHE A 11 3.051 -1.826 0.361 1.00 0.00 O ATOM 163 CB PHE A 11 0.096 -3.412 -0.077 1.00 0.00 C ATOM 164 CG PHE A 11 -0.025 -4.858 0.342 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.090 -5.701 0.277 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.254 -5.355 0.792 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.978 -7.041 0.665 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.366 -6.696 1.180 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.250 -7.539 1.116 1.00 0.00 C ATOM 0 H PHE A 11 -1.114 -2.099 1.511 1.00 0.00 H new ATOM 0 HA PHE A 11 1.483 -3.303 1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.894 -2.974 -0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.598 -3.342 -1.042 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.037 -5.318 -0.073 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.115 -4.705 0.840 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.839 -7.691 0.616 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.313 -7.080 1.529 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.337 -8.573 1.415 1.00 0.00 H new ATOM 179 N ASN A 12 1.333 -0.622 -0.290 1.00 0.00 N ATOM 180 CA ASN A 12 2.224 0.373 -0.954 1.00 0.00 C ATOM 181 C ASN A 12 3.195 0.976 0.063 1.00 0.00 C ATOM 182 O ASN A 12 4.398 0.901 -0.091 1.00 0.00 O ATOM 183 CB ASN A 12 1.281 1.447 -1.498 1.00 0.00 C ATOM 184 CG ASN A 12 1.253 1.377 -3.026 1.00 0.00 C ATOM 185 OD1 ASN A 12 1.508 0.338 -3.603 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.953 2.447 -3.710 1.00 0.00 N ATOM 0 H ASN A 12 0.335 -0.425 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 12 2.829 -0.076 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.277 1.301 -1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.612 2.434 -1.175 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.932 2.412 -4.729 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.739 3.319 -3.225 1.00 0.00 H new ATOM 193 N ARG A 13 2.683 1.575 1.104 1.00 0.00 N ATOM 194 CA ARG A 13 3.577 2.183 2.131 1.00 0.00 C ATOM 195 C ARG A 13 4.578 1.142 2.642 1.00 0.00 C ATOM 196 O ARG A 13 5.772 1.362 2.638 1.00 0.00 O ATOM 197 CB ARG A 13 2.643 2.629 3.256 1.00 0.00 C ATOM 198 CG ARG A 13 2.961 4.075 3.641 1.00 0.00 C ATOM 199 CD ARG A 13 1.844 4.994 3.142 1.00 0.00 C ATOM 200 NE ARG A 13 1.916 4.914 1.657 1.00 0.00 N ATOM 201 CZ ARG A 13 1.153 5.679 0.925 1.00 0.00 C ATOM 202 NH1 ARG A 13 1.193 6.974 1.073 1.00 0.00 N ATOM 203 NH2 ARG A 13 0.350 5.146 0.044 1.00 0.00 N ATOM 0 H ARG A 13 1.684 1.670 1.288 1.00 0.00 H new ATOM 0 HA ARG A 13 4.159 3.014 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.605 2.547 2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.761 1.977 4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.061 4.161 4.723 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.915 4.376 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.871 4.668 3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.989 6.017 3.490 1.00 0.00 H new ATOM 0 HE ARG A 13 2.561 4.262 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.821 7.390 1.761 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.596 7.571 0.501 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.320 4.133 -0.071 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.247 5.743 -0.529 1.00 0.00 H new ATOM 217 N SER A 14 4.098 0.012 3.083 1.00 0.00 N ATOM 218 CA SER A 14 5.022 -1.041 3.594 1.00 0.00 C ATOM 219 C SER A 14 6.115 -1.332 2.562 1.00 0.00 C ATOM 220 O SER A 14 7.292 -1.300 2.864 1.00 0.00 O ATOM 221 CB SER A 14 4.141 -2.271 3.805 1.00 0.00 C ATOM 222 OG SER A 14 3.347 -2.088 4.969 1.00 0.00 O ATOM 0 H SER A 14 3.107 -0.228 3.112 1.00 0.00 H new ATOM 0 HA SER A 14 5.526 -0.739 4.512 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.502 -2.428 2.936 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.760 -3.162 3.910 1.00 0.00 H new ATOM 0 HG SER A 14 2.500 -1.661 4.723 1.00 0.00 H new ATOM 228 N PHE A 15 5.735 -1.617 1.347 1.00 0.00 N ATOM 229 CA PHE A 15 6.754 -1.910 0.298 1.00 0.00 C ATOM 230 C PHE A 15 7.569 -0.652 -0.014 1.00 0.00 C ATOM 231 O PHE A 15 8.784 -0.674 -0.021 1.00 0.00 O ATOM 232 CB PHE A 15 5.947 -2.343 -0.926 1.00 0.00 C ATOM 233 CG PHE A 15 6.675 -3.456 -1.641 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.439 -4.789 -1.284 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.585 -3.155 -2.661 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.114 -5.821 -1.946 1.00 0.00 C ATOM 237 CE2 PHE A 15 8.260 -4.188 -3.324 1.00 0.00 C ATOM 238 CZ PHE A 15 8.024 -5.521 -2.967 1.00 0.00 C ATOM 0 H PHE A 15 4.765 -1.660 1.035 1.00 0.00 H new ATOM 0 HA PHE A 15 7.462 -2.677 0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.956 -2.679 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.804 -1.497 -1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.736 -5.021 -0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.767 -2.127 -2.937 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.933 -6.849 -1.669 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.963 -3.956 -4.111 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.544 -6.318 -3.479 1.00 0.00 H new ATOM 248 N THR A 16 6.910 0.445 -0.273 1.00 0.00 N ATOM 249 CA THR A 16 7.648 1.703 -0.583 1.00 0.00 C ATOM 250 C THR A 16 8.743 1.945 0.458 1.00 0.00 C ATOM 251 O THR A 16 9.913 2.028 0.137 1.00 0.00 O ATOM 252 CB THR A 16 6.593 2.808 -0.519 1.00 0.00 C ATOM 253 OG1 THR A 16 5.773 2.745 -1.679 1.00 0.00 O ATOM 254 CG2 THR A 16 7.282 4.171 -0.452 1.00 0.00 C ATOM 0 H THR A 16 5.893 0.524 -0.283 1.00 0.00 H new ATOM 0 HA THR A 16 8.139 1.664 -1.556 1.00 0.00 H new ATOM 0 HB THR A 16 5.977 2.672 0.370 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.035 2.118 -1.525 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.529 4.958 -0.406 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.910 4.218 0.438 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.899 4.311 -1.339 1.00 0.00 H new ATOM 262 N GLN A 17 8.375 2.058 1.705 1.00 0.00 N ATOM 263 CA GLN A 17 9.396 2.295 2.767 1.00 0.00 C ATOM 264 C GLN A 17 10.301 1.069 2.911 1.00 0.00 C ATOM 265 O GLN A 17 11.512 1.174 2.893 1.00 0.00 O ATOM 266 CB GLN A 17 8.590 2.521 4.047 1.00 0.00 C ATOM 267 CG GLN A 17 9.137 3.743 4.786 1.00 0.00 C ATOM 268 CD GLN A 17 8.883 3.591 6.286 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.303 2.614 6.719 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.295 4.521 7.104 1.00 0.00 N ATOM 0 H GLN A 17 7.412 1.997 2.035 1.00 0.00 H new ATOM 0 HA GLN A 17 10.043 3.142 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.538 2.670 3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.648 1.640 4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.205 3.847 4.596 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.658 4.649 4.416 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.782 5.341 6.741 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.130 4.428 8.106 1.00 0.00 H new