USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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= 0.694 K(o=0.69,f=-0.07) USER MOD Single : A 17 MET CE :methyl -176:sc= -0.0491 (180deg=-0.0802) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 13.695 1.885 -2.921 1.00 0.00 N ATOM 20 CA LEU A 2 12.608 2.592 -3.592 1.00 0.00 C ATOM 21 C LEU A 2 11.520 2.815 -2.545 1.00 0.00 C ATOM 22 O LEU A 2 11.395 2.027 -1.607 1.00 0.00 O ATOM 23 CB LEU A 2 12.008 1.777 -4.759 1.00 0.00 C ATOM 24 CG LEU A 2 12.832 1.574 -6.048 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.326 2.900 -6.639 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.993 0.583 -5.894 1.00 0.00 C ATOM 0 HA LEU A 2 12.991 3.522 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.758 0.789 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.070 2.255 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 2 12.133 1.125 -6.754 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.900 2.703 -7.544 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.471 3.531 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.958 3.409 -5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.524 0.494 -6.842 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.679 0.942 -5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.603 -0.393 -5.604 1.00 0.00 H new ATOM 38 N PHE A 3 10.698 3.848 -2.742 1.00 0.00 N ATOM 39 CA PHE A 3 9.572 4.147 -1.857 1.00 0.00 C ATOM 40 C PHE A 3 8.291 3.415 -2.283 1.00 0.00 C ATOM 41 O PHE A 3 7.317 3.401 -1.539 1.00 0.00 O ATOM 42 CB PHE A 3 9.356 5.668 -1.788 1.00 0.00 C ATOM 43 CG PHE A 3 8.573 6.121 -0.567 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.248 6.359 0.647 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.174 6.277 -0.624 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.531 6.745 1.792 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.456 6.651 0.525 1.00 0.00 C ATOM 48 CZ PHE A 3 7.134 6.887 1.733 1.00 0.00 C ATOM 0 H PHE A 3 10.795 4.500 -3.520 1.00 0.00 H new ATOM 0 HA PHE A 3 9.816 3.780 -0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.327 6.164 -1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.830 5.992 -2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.321 6.244 0.697 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.651 6.109 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.054 6.933 2.718 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.382 6.757 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.582 7.177 2.615 1.00 0.00 H new ATOM 58 N GLY A 4 8.284 2.775 -3.458 1.00 0.00 N ATOM 59 CA GLY A 4 7.077 2.251 -4.096 1.00 0.00 C ATOM 60 C GLY A 4 6.288 1.269 -3.228 1.00 0.00 C ATOM 61 O GLY A 4 5.067 1.247 -3.302 1.00 0.00 O ATOM 0 H GLY A 4 9.132 2.605 -3.999 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.429 3.085 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.356 1.755 -5.025 1.00 0.00 H new ATOM 65 N ALA A 5 6.964 0.489 -2.379 1.00 0.00 N ATOM 66 CA ALA A 5 6.343 -0.429 -1.428 1.00 0.00 C ATOM 67 C ALA A 5 5.936 0.279 -0.130 1.00 0.00 C ATOM 68 O ALA A 5 4.969 -0.130 0.508 1.00 0.00 O ATOM 69 CB ALA A 5 7.325 -1.562 -1.113 1.00 0.00 C ATOM 0 H ALA A 5 7.983 0.481 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 5 5.435 -0.827 -1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.869 -2.252 -0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.571 -2.096 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.235 -1.145 -0.680 1.00 0.00 H new ATOM 75 N ILE A 6 6.640 1.355 0.245 1.00 0.00 N ATOM 76 CA ILE A 6 6.413 2.144 1.457 1.00 0.00 C ATOM 77 C ILE A 6 5.168 3.034 1.317 1.00 0.00 C ATOM 78 O ILE A 6 4.651 3.564 2.296 1.00 0.00 O ATOM 79 CB ILE A 6 7.695 2.952 1.792 1.00 0.00 C ATOM 80 CG1 ILE A 6 9.013 2.148 1.650 1.00 0.00 C ATOM 81 CG2 ILE A 6 7.639 3.580 3.197 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.108 0.885 2.517 1.00 0.00 C ATOM 0 H ILE A 6 7.415 1.712 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 6 6.209 1.476 2.294 1.00 0.00 H new ATOM 0 HB ILE A 6 7.710 3.739 1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.134 1.861 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.848 2.803 1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.558 4.135 3.384 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.787 4.257 3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.532 2.793 3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.067 0.396 2.344 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.025 1.159 3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.300 0.202 2.255 1.00 0.00 H new ATOM 94 N ALA A 7 4.659 3.116 0.093 1.00 0.00 N ATOM 95 CA ALA A 7 3.327 3.568 -0.269 1.00 0.00 C ATOM 96 C ALA A 7 2.467 2.364 -0.664 1.00 0.00 C ATOM 97 O ALA A 7 1.385 2.198 -0.108 1.00 0.00 O ATOM 98 CB ALA A 7 3.419 4.591 -1.407 1.00 0.00 C ATOM 0 H ALA A 7 5.206 2.850 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 7 2.855 4.056 0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.418 4.928 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.014 5.445 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.891 4.129 -2.274 1.00 0.00 H new ATOM 104 N GLY A 8 2.956 1.476 -1.543 1.00 0.00 N ATOM 105 CA GLY A 8 2.137 0.415 -2.121 1.00 0.00 C ATOM 106 C GLY A 8 1.514 -0.506 -1.073 1.00 0.00 C ATOM 107 O GLY A 8 0.371 -0.930 -1.237 1.00 0.00 O ATOM 0 H GLY A 8 3.923 1.478 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.343 0.863 -2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.750 -0.179 -2.799 1.00 0.00 H new ATOM 111 N PHE A 9 2.225 -0.792 0.025 1.00 0.00 N ATOM 112 CA PHE A 9 1.687 -1.602 1.110 1.00 0.00 C ATOM 113 C PHE A 9 0.601 -0.860 1.898 1.00 0.00 C ATOM 114 O PHE A 9 -0.305 -1.500 2.420 1.00 0.00 O ATOM 115 CB PHE A 9 2.827 -2.047 2.037 1.00 0.00 C ATOM 116 CG PHE A 9 2.404 -3.061 3.084 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.220 -4.409 2.722 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.175 -2.660 4.415 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.816 -5.351 3.684 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.772 -3.602 5.377 1.00 0.00 C ATOM 121 CZ PHE A 9 1.593 -4.948 5.012 1.00 0.00 C ATOM 0 H PHE A 9 3.180 -0.469 0.180 1.00 0.00 H new ATOM 0 HA PHE A 9 1.214 -2.481 0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.628 -2.474 1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.238 -1.171 2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.390 -4.720 1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.309 -1.626 4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.677 -6.384 3.403 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.600 -3.292 6.397 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.284 -5.672 5.752 1.00 0.00 H new ATOM 131 N ILE A 10 0.639 0.475 1.957 1.00 0.00 N ATOM 132 CA ILE A 10 -0.384 1.290 2.611 1.00 0.00 C ATOM 133 C ILE A 10 -1.666 1.287 1.758 1.00 0.00 C ATOM 134 O ILE A 10 -2.762 1.491 2.274 1.00 0.00 O ATOM 135 CB ILE A 10 0.121 2.746 2.801 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.631 2.917 3.099 1.00 0.00 C ATOM 137 CG2 ILE A 10 -0.703 3.479 3.875 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.176 2.206 4.336 1.00 0.00 C ATOM 0 H ILE A 10 1.393 1.025 1.545 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.599 0.867 3.593 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.026 3.195 1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.190 2.565 2.232 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.838 3.982 3.201 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.329 4.497 3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.750 3.509 3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.614 2.951 4.825 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.243 2.406 4.430 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.658 2.571 5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.016 1.132 4.239 1.00 0.00 H new ATOM 150 N GLU A 11 -1.519 1.058 0.449 1.00 0.00 N ATOM 151 CA GLU A 11 -2.563 1.179 -0.554 1.00 0.00 C ATOM 152 C GLU A 11 -3.197 -0.199 -0.707 1.00 0.00 C ATOM 153 O GLU A 11 -4.344 -0.402 -0.312 1.00 0.00 O ATOM 154 CB GLU A 11 -1.960 1.692 -1.877 1.00 0.00 C ATOM 155 CG GLU A 11 -1.481 3.150 -1.799 1.00 0.00 C ATOM 156 CD GLU A 11 -0.660 3.532 -3.037 1.00 0.00 C ATOM 157 OE1 GLU A 11 -1.283 3.966 -4.031 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.581 3.375 -2.984 1.00 0.00 O ATOM 0 H GLU A 11 -0.626 0.771 0.050 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.326 1.899 -0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.121 1.055 -2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.706 1.603 -2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.341 3.814 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.878 3.290 -0.902 1.00 0.00 H new ATOM 165 N ASN A 12 -2.425 -1.175 -1.205 1.00 0.00 N ATOM 166 CA ASN A 12 -2.883 -2.545 -1.403 1.00 0.00 C ATOM 167 C ASN A 12 -3.206 -3.210 -0.059 1.00 0.00 C ATOM 168 O ASN A 12 -4.027 -4.129 -0.026 1.00 0.00 O ATOM 169 CB ASN A 12 -1.804 -3.337 -2.167 1.00 0.00 C ATOM 170 CG ASN A 12 -2.297 -4.604 -2.875 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.817 -4.927 -3.954 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.228 -5.362 -2.313 1.00 0.00 N ATOM 0 H ASN A 12 -1.455 -1.027 -1.483 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.800 -2.536 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.352 -2.679 -2.909 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.017 -3.616 -1.466 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.543 -6.213 -2.779 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.629 -5.095 -1.414 1.00 0.00 H new ATOM 179 N GLY A 13 -2.606 -2.748 1.047 1.00 0.00 N ATOM 180 CA GLY A 13 -2.907 -3.264 2.379 1.00 0.00 C ATOM 181 C GLY A 13 -4.222 -2.730 2.949 1.00 0.00 C ATOM 182 O GLY A 13 -4.609 -3.147 4.039 1.00 0.00 O ATOM 0 H GLY A 13 -1.902 -2.010 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.951 -4.352 2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.093 -3.003 3.055 1.00 0.00 H new ATOM 186 N TRP A 14 -4.908 -1.827 2.236 1.00 0.00 N ATOM 187 CA TRP A 14 -6.175 -1.247 2.652 1.00 0.00 C ATOM 188 C TRP A 14 -7.168 -1.343 1.497 1.00 0.00 C ATOM 189 O TRP A 14 -8.034 -2.219 1.497 1.00 0.00 O ATOM 190 CB TRP A 14 -5.933 0.189 3.146 1.00 0.00 C ATOM 191 CG TRP A 14 -7.142 0.978 3.557 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.238 0.492 4.184 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.397 2.404 3.363 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.141 1.514 4.397 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.685 2.712 3.891 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.681 3.463 2.766 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.237 4.001 3.828 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.228 4.757 2.684 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.502 5.028 3.213 1.00 0.00 C ATOM 0 H TRP A 14 -4.583 -1.477 1.335 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.613 -1.794 3.487 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.251 0.145 3.996 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.422 0.738 2.355 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.384 -0.538 4.474 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.037 1.397 4.871 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.696 3.277 2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.213 4.200 4.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.665 5.548 2.211 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.915 6.024 3.147 1.00 0.00 H new ATOM 210 N GLU A 15 -7.020 -0.506 0.468 1.00 0.00 N ATOM 211 CA GLU A 15 -7.973 -0.363 -0.632 1.00 0.00 C ATOM 212 C GLU A 15 -7.829 -1.477 -1.680 1.00 0.00 C ATOM 213 O GLU A 15 -8.272 -1.341 -2.817 1.00 0.00 O ATOM 214 CB GLU A 15 -7.857 1.045 -1.245 1.00 0.00 C ATOM 215 CG GLU A 15 -8.151 2.136 -0.205 1.00 0.00 C ATOM 216 CD GLU A 15 -8.257 3.525 -0.837 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.196 4.169 -0.996 1.00 0.00 O ATOM 218 OE2 GLU A 15 -9.400 3.924 -1.153 1.00 0.00 O ATOM 0 H GLU A 15 -6.211 0.108 0.375 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.980 -0.475 -0.230 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.854 1.186 -1.649 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.553 1.139 -2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.082 1.902 0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.362 2.140 0.547 1.00 0.00 H new ATOM 225 N GLY A 16 -7.278 -2.618 -1.262 1.00 0.00 N ATOM 226 CA GLY A 16 -7.234 -3.852 -2.030 1.00 0.00 C ATOM 227 C GLY A 16 -8.464 -4.730 -1.790 1.00 0.00 C ATOM 228 O GLY A 16 -8.694 -5.634 -2.585 1.00 0.00 O ATOM 0 H GLY A 16 -6.836 -2.706 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.162 -3.614 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.335 -4.410 -1.766 1.00 0.00 H new ATOM 232 N MET A 17 -9.235 -4.479 -0.717 1.00 0.00 N ATOM 233 CA MET A 17 -10.432 -5.251 -0.355 1.00 0.00 C ATOM 234 C MET A 17 -11.577 -4.371 0.185 1.00 0.00 C ATOM 235 O MET A 17 -12.547 -4.897 0.731 1.00 0.00 O ATOM 236 CB MET A 17 -10.061 -6.343 0.671 1.00 0.00 C ATOM 237 CG MET A 17 -9.260 -7.523 0.100 1.00 0.00 C ATOM 238 SD MET A 17 -9.991 -8.451 -1.288 1.00 0.00 S ATOM 239 CE MET A 17 -11.735 -8.584 -0.805 1.00 0.00 C ATOM 0 H MET A 17 -9.038 -3.719 -0.066 1.00 0.00 H new ATOM 0 HA MET A 17 -10.803 -5.713 -1.269 1.00 0.00 H new ATOM 0 HB2 MET A 17 -9.483 -5.885 1.474 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.978 -6.728 1.118 1.00 0.00 H new ATOM 0 HG2 MET A 17 -8.290 -7.145 -0.223 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.073 -8.226 0.912 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.270 -9.190 -1.536 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.806 -9.052 0.177 1.00 0.00 H new ATOM 0 HE3 MET A 17 -12.178 -7.589 -0.765 1.00 0.00 H new ATOM 249 N ILE A 18 -11.476 -3.036 0.097 1.00 0.00 N ATOM 250 CA ILE A 18 -12.491 -2.124 0.635 1.00 0.00 C ATOM 251 C ILE A 18 -13.831 -2.245 -0.105 1.00 0.00 C ATOM 252 O ILE A 18 -14.867 -2.023 0.516 1.00 0.00 O ATOM 253 CB ILE A 18 -11.912 -0.687 0.659 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.976 -0.550 1.882 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.944 0.456 0.632 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.683 -0.372 3.236 1.00 0.00 C ATOM 0 H ILE A 18 -10.690 -2.562 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.729 -2.403 1.661 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.370 -0.567 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.343 -1.436 1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.317 0.303 1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.426 1.415 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.541 0.385 -0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.596 0.378 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.938 -0.286 4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.293 0.531 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.320 -1.235 3.430 1.00 0.00 H new