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) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.260 17.519 -10.620 1.00 0.00 N ATOM 36 CA ARG A 3 6.842 18.659 -9.993 1.00 0.00 C ATOM 37 C ARG A 3 7.520 18.220 -8.757 1.00 0.00 C ATOM 38 O ARG A 3 8.713 18.439 -8.557 1.00 0.00 O ATOM 39 CB ARG A 3 5.796 19.710 -9.634 1.00 0.00 C ATOM 40 CG ARG A 3 6.396 20.923 -8.927 1.00 0.00 C ATOM 41 CD ARG A 3 5.393 22.066 -8.784 1.00 0.00 C ATOM 42 NE ARG A 3 4.247 21.604 -7.941 1.00 0.00 N ATOM 43 CZ ARG A 3 4.328 21.632 -6.575 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.457 22.094 -5.961 1.00 0.00 N ATOM 45 NH2 ARG A 3 3.274 21.200 -5.825 1.00 0.00 N ATOM 0 HA ARG A 3 7.545 19.111 -10.693 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.290 20.038 -10.542 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.039 19.259 -8.993 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.749 20.627 -7.939 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.265 21.273 -9.485 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.872 22.932 -8.327 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.037 22.379 -9.765 1.00 0.00 H new ATOM 0 HE ARG A 3 3.396 21.264 -8.389 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.245 22.420 -6.521 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.512 22.113 -4.943 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.429 20.858 -6.282 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.331 21.219 -4.807 1.00 0.00 H new ATOM 59 N LEU A 4 6.745 17.580 -7.899 1.00 0.00 N ATOM 60 CA LEU A 4 7.247 17.081 -6.667 1.00 0.00 C ATOM 61 C LEU A 4 8.172 15.958 -7.016 1.00 0.00 C ATOM 62 O LEU A 4 9.225 15.783 -6.412 1.00 0.00 O ATOM 63 CB LEU A 4 6.115 16.524 -5.781 1.00 0.00 C ATOM 64 CG LEU A 4 4.754 17.209 -6.004 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.047 16.674 -7.269 1.00 0.00 C ATOM 66 CD2 LEU A 4 3.860 17.042 -4.765 1.00 0.00 C ATOM 0 H LEU A 4 5.753 17.401 -8.053 1.00 0.00 H new ATOM 0 HA LEU A 4 7.740 17.881 -6.114 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.009 15.456 -5.972 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.399 16.634 -4.734 1.00 0.00 H new ATOM 0 HG LEU A 4 4.938 18.272 -6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.090 17.181 -7.393 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.672 16.861 -8.142 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.879 15.602 -7.166 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.902 17.532 -4.939 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.696 15.981 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.347 17.494 -3.901 1.00 0.00 H new ATOM 78 N SER A 5 7.785 15.209 -8.062 1.00 0.00 N ATOM 79 CA SER A 5 8.553 14.071 -8.530 1.00 0.00 C ATOM 80 C SER A 5 8.714 13.046 -7.427 1.00 0.00 C ATOM 81 O SER A 5 7.804 12.266 -7.158 1.00 0.00 O ATOM 82 CB SER A 5 9.951 14.446 -9.069 1.00 0.00 C ATOM 83 OG SER A 5 9.825 15.132 -10.308 1.00 0.00 O ATOM 0 H SER A 5 6.934 15.384 -8.596 1.00 0.00 H new ATOM 0 HA SER A 5 7.983 13.656 -9.361 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.472 15.075 -8.347 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.552 13.547 -9.201 1.00 0.00 H new ATOM 0 HG SER A 5 10.715 15.368 -10.643 1.00 0.00 H new ATOM 104 N PHE A 7 9.873 14.133 -4.471 1.00 0.00 N ATOM 105 CA PHE A 7 9.780 15.031 -3.363 1.00 0.00 C ATOM 106 C PHE A 7 10.217 14.416 -2.070 1.00 0.00 C ATOM 107 O PHE A 7 11.394 14.132 -1.853 1.00 0.00 O ATOM 108 CB PHE A 7 8.359 15.614 -3.222 1.00 0.00 C ATOM 109 CG PHE A 7 7.227 14.674 -3.358 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.360 14.507 -2.318 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.001 14.008 -4.525 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.286 13.699 -2.440 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.929 13.192 -4.651 1.00 0.00 C ATOM 114 CZ PHE A 7 5.065 13.043 -3.598 1.00 0.00 C ATOM 0 HA PHE A 7 10.473 15.843 -3.584 1.00 0.00 H new ATOM 0 HB2 PHE A 7 8.285 16.092 -2.245 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.239 16.397 -3.970 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.535 15.027 -1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.682 14.132 -5.354 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.604 13.578 -1.611 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.755 12.662 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.204 12.398 -3.695 1.00 0.00 H new ATOM 124 N PHE A 8 9.247 14.241 -1.175 1.00 0.00 N ATOM 125 CA PHE A 8 9.520 13.701 0.135 1.00 0.00 C ATOM 126 C PHE A 8 8.611 12.524 0.287 1.00 0.00 C ATOM 127 O PHE A 8 8.382 12.015 1.379 1.00 0.00 O ATOM 128 CB PHE A 8 9.240 14.744 1.246 1.00 0.00 C ATOM 129 CG PHE A 8 8.851 15.951 0.580 1.00 0.00 C ATOM 130 CD1 PHE A 8 7.547 16.171 0.335 1.00 0.00 C ATOM 131 CD2 PHE A 8 9.807 16.729 0.008 1.00 0.00 C ATOM 132 CE1 PHE A 8 7.175 17.144 -0.486 1.00 0.00 C ATOM 133 CE2 PHE A 8 9.438 17.742 -0.785 1.00 0.00 C ATOM 134 CZ PHE A 8 8.111 17.935 -1.045 1.00 0.00 C ATOM 0 H PHE A 8 8.267 14.469 -1.343 1.00 0.00 H new ATOM 0 HA PHE A 8 10.569 13.422 0.231 1.00 0.00 H new ATOM 0 HB2 PHE A 8 8.451 14.398 1.914 1.00 0.00 H new ATOM 0 HB3 PHE A 8 10.127 14.907 1.858 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.799 15.552 0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 8 10.853 16.532 0.191 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.129 17.301 -0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 8 10.180 18.399 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.808 18.732 -1.708 1.00 0.00 H new ATOM 144 N ARG A 9 8.056 12.103 -0.870 1.00 0.00 N ATOM 145 CA ARG A 9 7.147 10.969 -0.958 1.00 0.00 C ATOM 146 C ARG A 9 7.814 9.746 -0.403 1.00 0.00 C ATOM 147 O ARG A 9 7.158 8.869 0.155 1.00 0.00 O ATOM 148 CB ARG A 9 6.776 10.629 -2.412 1.00 0.00 C ATOM 149 CG ARG A 9 5.486 9.810 -2.527 1.00 0.00 C ATOM 150 CD ARG A 9 5.018 9.657 -3.980 1.00 0.00 C ATOM 151 NE ARG A 9 5.971 8.752 -4.690 1.00 0.00 N ATOM 152 CZ ARG A 9 5.807 8.482 -6.020 1.00 0.00 C ATOM 153 NH1 ARG A 9 4.767 9.036 -6.707 1.00 0.00 N ATOM 154 NH2 ARG A 9 6.686 7.656 -6.657 1.00 0.00 N ATOM 0 H ARG A 9 8.235 12.552 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 9 6.252 11.248 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.664 11.554 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.594 10.073 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.646 8.823 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.700 10.291 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.009 9.246 -4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.981 10.629 -4.471 1.00 0.00 H new ATOM 0 HE ARG A 9 6.748 8.333 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.110 9.653 -6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.646 8.834 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.462 7.242 -6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.567 7.452 -7.649 1.00 0.00 H new ATOM 168 N ASN A 10 9.151 9.661 -0.566 1.00 0.00 N ATOM 169 CA ASN A 10 9.890 8.519 -0.088 1.00 0.00 C ATOM 170 C ASN A 10 9.721 8.432 1.406 1.00 0.00 C ATOM 171 O ASN A 10 9.871 7.362 1.991 1.00 0.00 O ATOM 172 CB ASN A 10 11.387 8.610 -0.431 1.00 0.00 C ATOM 173 CG ASN A 10 11.606 8.479 -1.934 1.00 0.00 C ATOM 174 OD1 ASN A 10 11.623 7.374 -2.473 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.749 9.643 -2.632 1.00 0.00 N ATOM 0 H ASN A 10 9.719 10.374 -1.024 1.00 0.00 H new ATOM 0 HA ASN A 10 9.499 7.628 -0.579 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.788 9.562 -0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.933 7.824 0.091 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.876 9.619 -3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.728 10.537 -2.142 1.00 0.00 H new ATOM 181 N PHE A 11 9.412 9.575 2.056 1.00 0.00 N ATOM 182 CA PHE A 11 9.189 9.569 3.474 1.00 0.00 C ATOM 183 C PHE A 11 7.699 9.466 3.669 1.00 0.00 C ATOM 184 O PHE A 11 7.205 8.440 4.128 1.00 0.00 O ATOM 185 CB PHE A 11 9.693 10.843 4.185 1.00 0.00 C ATOM 186 CG PHE A 11 11.172 11.034 4.096 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.718 11.841 3.120 1.00 0.00 C ATOM 188 CD2 PHE A 11 12.013 10.404 4.990 1.00 0.00 C ATOM 189 CE1 PHE A 11 13.079 12.015 3.039 1.00 0.00 C ATOM 190 CE2 PHE A 11 13.374 10.578 4.908 1.00 0.00 C ATOM 191 CZ PHE A 11 13.908 11.383 3.933 1.00 0.00 C ATOM 0 H PHE A 11 9.318 10.487 1.609 1.00 0.00 H new ATOM 0 HA PHE A 11 9.743 8.737 3.909 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.197 11.711 3.751 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.403 10.801 5.235 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.071 12.340 2.414 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.599 9.770 5.760 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.497 12.649 2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 11 14.024 10.080 5.612 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.977 11.519 3.869 1.00 0.00 H new ATOM 201 N ILE A 12 6.947 10.546 3.311 1.00 0.00 N ATOM 202 CA ILE A 12 5.507 10.538 3.455 1.00 0.00 C ATOM 203 C ILE A 12 4.999 11.783 2.837 1.00 0.00 C ATOM 204 O ILE A 12 3.901 11.792 2.301 1.00 0.00 O ATOM 205 CB ILE A 12 4.978 10.492 4.875 1.00 0.00 C ATOM 206 CG1 ILE A 12 6.025 10.947 5.919 1.00 0.00 C ATOM 207 CG2 ILE A 12 4.463 9.069 5.154 1.00 0.00 C ATOM 208 CD1 ILE A 12 6.104 12.468 6.034 1.00 0.00 C ATOM 0 H ILE A 12 7.331 11.410 2.928 1.00 0.00 H new ATOM 0 HA ILE A 12 5.166 9.617 2.982 1.00 0.00 H new ATOM 0 HB ILE A 12 4.158 11.204 4.970 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.773 10.524 6.891 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.004 10.554 5.644 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.078 9.015 6.172 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.666 8.826 4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.280 8.357 5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.852 12.738 6.779 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.383 12.892 5.069 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.133 12.861 6.336 1.00 0.00 H new