USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.167 17.553 -10.604 1.00 0.00 N ATOM 36 CA ARG A 3 6.824 18.648 -9.971 1.00 0.00 C ATOM 37 C ARG A 3 7.450 18.163 -8.725 1.00 0.00 C ATOM 38 O ARG A 3 8.641 18.351 -8.482 1.00 0.00 O ATOM 39 CB ARG A 3 5.844 19.769 -9.628 1.00 0.00 C ATOM 40 CG ARG A 3 6.484 20.914 -8.841 1.00 0.00 C ATOM 41 CD ARG A 3 7.609 21.607 -9.618 1.00 0.00 C ATOM 42 NE ARG A 3 8.119 22.744 -8.799 1.00 0.00 N ATOM 43 CZ ARG A 3 9.243 23.420 -9.180 1.00 0.00 C ATOM 44 NH1 ARG A 3 9.908 23.055 -10.314 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.700 24.459 -8.426 1.00 0.00 N ATOM 0 HA ARG A 3 7.570 19.047 -10.658 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.419 20.165 -10.550 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.019 19.356 -9.048 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.719 21.647 -8.586 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.881 20.527 -7.902 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.413 20.902 -9.830 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.240 21.967 -10.578 1.00 0.00 H new ATOM 0 HE ARG A 3 7.626 23.018 -7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.566 22.277 -10.878 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.747 23.560 -10.598 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.203 24.731 -7.578 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.539 24.965 -8.710 1.00 0.00 H new ATOM 59 N LEU A 4 6.633 17.522 -7.908 1.00 0.00 N ATOM 60 CA LEU A 4 7.086 16.977 -6.678 1.00 0.00 C ATOM 61 C LEU A 4 8.025 15.876 -7.041 1.00 0.00 C ATOM 62 O LEU A 4 9.064 15.705 -6.418 1.00 0.00 O ATOM 63 CB LEU A 4 5.923 16.406 -5.845 1.00 0.00 C ATOM 64 CG LEU A 4 4.588 17.151 -6.033 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.881 16.744 -7.344 1.00 0.00 C ATOM 66 CD2 LEU A 4 3.671 16.915 -4.821 1.00 0.00 C ATOM 0 H LEU A 4 5.641 17.374 -8.095 1.00 0.00 H new ATOM 0 HA LEU A 4 7.560 17.749 -6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.782 15.358 -6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.197 16.435 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 4 4.810 18.216 -6.105 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.944 17.293 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.524 16.978 -8.192 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.675 15.674 -7.329 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.731 17.447 -4.967 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.472 15.848 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.159 17.282 -3.918 1.00 0.00 H new ATOM 78 N SER A 5 7.680 15.156 -8.130 1.00 0.00 N ATOM 79 CA SER A 5 8.487 14.045 -8.609 1.00 0.00 C ATOM 80 C SER A 5 8.875 13.169 -7.436 1.00 0.00 C ATOM 81 O SER A 5 8.033 12.481 -6.865 1.00 0.00 O ATOM 82 CB SER A 5 9.761 14.508 -9.355 1.00 0.00 C ATOM 83 OG SER A 5 10.395 13.405 -9.995 1.00 0.00 O ATOM 0 H SER A 5 6.844 15.335 -8.686 1.00 0.00 H new ATOM 0 HA SER A 5 7.883 13.487 -9.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.501 15.265 -10.095 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.452 14.974 -8.652 1.00 0.00 H new ATOM 0 HG SER A 5 11.198 13.716 -10.463 1.00 0.00 H new ATOM 104 N PHE A 7 9.641 13.944 -4.375 1.00 0.00 N ATOM 105 CA PHE A 7 9.614 14.896 -3.335 1.00 0.00 C ATOM 106 C PHE A 7 9.990 14.257 -2.017 1.00 0.00 C ATOM 107 O PHE A 7 11.102 13.765 -1.837 1.00 0.00 O ATOM 108 CB PHE A 7 8.218 15.564 -3.233 1.00 0.00 C ATOM 109 CG PHE A 7 7.017 14.690 -3.358 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.134 14.618 -2.322 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.730 14.014 -4.518 1.00 0.00 C ATOM 112 CE1 PHE A 7 4.999 13.903 -2.427 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.587 13.282 -4.620 1.00 0.00 C ATOM 114 CZ PHE A 7 4.720 13.235 -3.566 1.00 0.00 C ATOM 0 HA PHE A 7 10.347 15.669 -3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 7 8.161 16.075 -2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.156 16.330 -4.006 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.349 15.143 -1.403 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.414 14.063 -5.353 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.309 13.864 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.367 12.742 -5.529 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.808 12.661 -3.644 1.00 0.00 H new ATOM 124 N PHE A 8 9.056 14.269 -1.053 1.00 0.00 N ATOM 125 CA PHE A 8 9.335 13.752 0.271 1.00 0.00 C ATOM 126 C PHE A 8 8.451 12.561 0.474 1.00 0.00 C ATOM 127 O PHE A 8 8.367 12.004 1.561 1.00 0.00 O ATOM 128 CB PHE A 8 9.040 14.823 1.347 1.00 0.00 C ATOM 129 CG PHE A 8 8.620 16.000 0.646 1.00 0.00 C ATOM 130 CD1 PHE A 8 7.310 16.175 0.369 1.00 0.00 C ATOM 131 CD2 PHE A 8 9.563 16.797 0.078 1.00 0.00 C ATOM 132 CE1 PHE A 8 6.930 17.124 -0.481 1.00 0.00 C ATOM 133 CE2 PHE A 8 9.180 17.782 -0.744 1.00 0.00 C ATOM 134 CZ PHE A 8 7.854 17.928 -1.034 1.00 0.00 C ATOM 0 H PHE A 8 8.111 14.631 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 8 10.386 13.478 0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.263 14.481 2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 8 9.927 15.025 1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.570 15.543 0.838 1.00 0.00 H new ATOM 0 HD2 PHE A 8 10.610 16.637 0.288 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.885 17.248 -0.726 1.00 0.00 H new ATOM 0 HE2 PHE A 8 9.911 18.452 -1.172 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.542 18.702 -1.719 1.00 0.00 H new ATOM 144 N ARG A 9 7.763 12.169 -0.621 1.00 0.00 N ATOM 145 CA ARG A 9 6.858 11.031 -0.623 1.00 0.00 C ATOM 146 C ARG A 9 7.605 9.792 -0.232 1.00 0.00 C ATOM 147 O ARG A 9 7.042 8.889 0.386 1.00 0.00 O ATOM 148 CB ARG A 9 6.256 10.771 -2.011 1.00 0.00 C ATOM 149 CG ARG A 9 5.065 9.813 -1.983 1.00 0.00 C ATOM 150 CD ARG A 9 4.408 9.666 -3.360 1.00 0.00 C ATOM 151 NE ARG A 9 3.209 8.782 -3.225 1.00 0.00 N ATOM 152 CZ ARG A 9 3.338 7.420 -3.246 1.00 0.00 C ATOM 153 NH1 ARG A 9 4.569 6.845 -3.390 1.00 0.00 N ATOM 154 NH2 ARG A 9 2.231 6.635 -3.120 1.00 0.00 N ATOM 0 H ARG A 9 7.829 12.642 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 9 6.059 11.265 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.941 11.719 -2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.027 10.362 -2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.396 8.835 -1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.327 10.174 -1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.116 10.643 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.114 9.239 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 9 2.285 9.199 -3.116 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.398 7.432 -3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.659 5.829 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.312 7.063 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.322 5.619 -3.135 1.00 0.00 H new ATOM 168 N ASN A 10 8.900 9.717 -0.603 1.00 0.00 N ATOM 169 CA ASN A 10 9.697 8.557 -0.286 1.00 0.00 C ATOM 170 C ASN A 10 9.758 8.411 1.213 1.00 0.00 C ATOM 171 O ASN A 10 10.000 7.319 1.726 1.00 0.00 O ATOM 172 CB ASN A 10 11.129 8.654 -0.847 1.00 0.00 C ATOM 173 CG ASN A 10 11.127 8.602 -2.373 1.00 0.00 C ATOM 174 OD1 ASN A 10 10.691 7.616 -2.965 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.608 9.698 -3.028 1.00 0.00 N ATOM 0 H ASN A 10 9.394 10.447 -1.116 1.00 0.00 H new ATOM 0 HA ASN A 10 9.227 7.689 -0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.592 9.582 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.733 7.837 -0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.615 9.720 -4.048 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.961 10.495 -2.498 1.00 0.00 H new ATOM 181 N PHE A 11 9.547 9.524 1.952 1.00 0.00 N ATOM 182 CA PHE A 11 9.549 9.460 3.389 1.00 0.00 C ATOM 183 C PHE A 11 8.106 9.397 3.819 1.00 0.00 C ATOM 184 O PHE A 11 7.663 8.397 4.382 1.00 0.00 O ATOM 185 CB PHE A 11 10.205 10.686 4.058 1.00 0.00 C ATOM 186 CG PHE A 11 11.652 10.847 3.722 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.044 11.678 2.694 1.00 0.00 C ATOM 188 CD2 PHE A 11 12.615 10.168 4.436 1.00 0.00 C ATOM 189 CE1 PHE A 11 13.376 11.826 2.386 1.00 0.00 C ATOM 190 CE2 PHE A 11 13.947 10.317 4.128 1.00 0.00 C ATOM 191 CZ PHE A 11 14.327 11.146 3.103 1.00 0.00 C ATOM 0 H PHE A 11 9.378 10.452 1.563 1.00 0.00 H new ATOM 0 HA PHE A 11 10.131 8.591 3.694 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.668 11.585 3.756 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.099 10.600 5.139 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.300 12.217 2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.322 9.514 5.244 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.674 12.479 1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 11 14.695 9.781 4.694 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.373 11.263 2.861 1.00 0.00 H new ATOM 201 N ILE A 12 7.332 10.484 3.556 1.00 0.00 N ATOM 202 CA ILE A 12 5.933 10.507 3.921 1.00 0.00 C ATOM 203 C ILE A 12 5.300 11.599 3.151 1.00 0.00 C ATOM 204 O ILE A 12 4.233 11.402 2.583 1.00 0.00 O ATOM 205 CB ILE A 12 5.629 10.738 5.390 1.00 0.00 C ATOM 206 CG1 ILE A 12 6.891 11.076 6.214 1.00 0.00 C ATOM 207 CG2 ILE A 12 4.914 9.486 5.926 1.00 0.00 C ATOM 208 CD1 ILE A 12 7.330 12.530 6.039 1.00 0.00 C ATOM 0 H ILE A 12 7.668 11.332 3.099 1.00 0.00 H new ATOM 0 HA ILE A 12 5.547 9.512 3.700 1.00 0.00 H new ATOM 0 HB ILE A 12 4.984 11.611 5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.695 10.883 7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.705 10.415 5.915 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.682 9.623 6.982 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.990 9.328 5.370 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.562 8.618 5.807 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.221 12.716 6.639 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.554 12.719 4.989 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.529 13.194 6.364 1.00 0.00 H new