USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.0344) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.206 5.481 -5.359 1.00 0.00 N ATOM 2 CA GLY A 1 -4.248 4.598 -4.640 1.00 0.00 C ATOM 3 C GLY A 1 -4.941 3.463 -3.910 1.00 0.00 C ATOM 4 O GLY A 1 -4.455 2.333 -3.902 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.679 6.178 -5.923 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.803 4.907 -5.988 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.806 5.976 -4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.534 4.185 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.678 5.191 -3.925 1.00 0.00 H new ATOM 10 N ALA A 2 -6.079 3.767 -3.295 1.00 0.00 N ATOM 11 CA ALA A 2 -6.842 2.765 -2.559 1.00 0.00 C ATOM 12 C ALA A 2 -8.217 2.555 -3.183 1.00 0.00 C ATOM 13 O ALA A 2 -9.181 2.229 -2.489 1.00 0.00 O ATOM 14 CB ALA A 2 -6.978 3.175 -1.100 1.00 0.00 C ATOM 0 H ALA A 2 -6.493 4.699 -3.291 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.301 1.820 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.549 2.419 -0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.988 3.267 -0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.495 4.133 -1.038 1.00 0.00 H new ATOM 20 N ALA A 3 -8.302 2.744 -4.496 1.00 0.00 N ATOM 21 CA ALA A 3 -9.560 2.576 -5.212 1.00 0.00 C ATOM 22 C ALA A 3 -9.751 1.129 -5.655 1.00 0.00 C ATOM 23 O ALA A 3 -10.798 0.529 -5.417 1.00 0.00 O ATOM 24 CB ALA A 3 -9.611 3.508 -6.414 1.00 0.00 C ATOM 0 H ALA A 3 -7.514 3.014 -5.085 1.00 0.00 H new ATOM 0 HA ALA A 3 -10.373 2.831 -4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.556 3.372 -6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.529 4.541 -6.077 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.785 3.279 -7.087 1.00 0.00 H new ATOM 30 N ILE A 4 -8.729 0.574 -6.300 1.00 0.00 N ATOM 31 CA ILE A 4 -8.775 -0.791 -6.778 1.00 0.00 C ATOM 32 C ILE A 4 -8.428 -1.786 -5.671 1.00 0.00 C ATOM 33 O ILE A 4 -8.373 -2.994 -5.908 1.00 0.00 O ATOM 34 CB ILE A 4 -7.794 -0.977 -7.943 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.362 -0.664 -7.499 1.00 0.00 C ATOM 36 CG2 ILE A 4 -8.194 -0.101 -9.120 1.00 0.00 C ATOM 37 CD1 ILE A 4 -5.336 -0.851 -8.594 1.00 0.00 C ATOM 0 H ILE A 4 -7.855 1.059 -6.502 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.794 -0.985 -7.113 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.832 -2.019 -8.261 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.317 0.365 -7.142 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.103 -1.305 -6.656 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.488 -0.245 -9.938 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.195 -0.374 -9.453 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.186 0.945 -8.814 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.345 -0.612 -8.209 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.352 -1.886 -8.935 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.570 -0.190 -9.429 1.00 0.00 H new ATOM 49 N GLY A 5 -8.187 -1.276 -4.465 1.00 0.00 N ATOM 50 CA GLY A 5 -7.841 -2.140 -3.354 1.00 0.00 C ATOM 51 C GLY A 5 -6.365 -2.490 -3.335 1.00 0.00 C ATOM 52 O GLY A 5 -5.953 -3.428 -2.653 1.00 0.00 O ATOM 0 H GLY A 5 -8.226 -0.282 -4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.108 -1.649 -2.418 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.429 -3.056 -3.412 1.00 0.00 H new ATOM 56 N LEU A 6 -5.567 -1.733 -4.085 1.00 0.00 N ATOM 57 CA LEU A 6 -4.129 -1.972 -4.149 1.00 0.00 C ATOM 58 C LEU A 6 -3.370 -0.883 -3.394 1.00 0.00 C ATOM 59 O LEU A 6 -2.583 -0.138 -3.977 1.00 0.00 O ATOM 60 CB LEU A 6 -3.666 -2.025 -5.607 1.00 0.00 C ATOM 61 CG LEU A 6 -2.179 -2.325 -5.806 1.00 0.00 C ATOM 62 CD1 LEU A 6 -1.822 -3.671 -5.195 1.00 0.00 C ATOM 63 CD2 LEU A 6 -1.825 -2.299 -7.286 1.00 0.00 C ATOM 0 H LEU A 6 -5.891 -0.952 -4.655 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.917 -2.931 -3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.247 -2.785 -6.129 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.894 -1.070 -6.079 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.599 -1.553 -5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.761 -3.869 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.040 -3.655 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.409 -4.455 -5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.764 -2.514 -7.410 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.412 -3.051 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.046 -1.313 -7.696 1.00 0.00 H new ATOM 75 N ALA A 7 -3.617 -0.798 -2.091 1.00 0.00 N ATOM 76 CA ALA A 7 -2.962 0.197 -1.252 1.00 0.00 C ATOM 77 C ALA A 7 -2.316 -0.455 -0.035 1.00 0.00 C ATOM 78 O ALA A 7 -2.283 0.125 1.051 1.00 0.00 O ATOM 79 CB ALA A 7 -3.959 1.254 -0.814 1.00 0.00 C ATOM 0 H ALA A 7 -4.267 -1.407 -1.594 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.177 0.673 -1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.456 1.991 -0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.375 1.747 -1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.762 0.784 -0.247 1.00 0.00 H new ATOM 85 N TRP A 8 -1.803 -1.661 -0.228 1.00 0.00 N ATOM 86 CA TRP A 8 -1.153 -2.402 0.846 1.00 0.00 C ATOM 87 C TRP A 8 0.240 -2.839 0.415 1.00 0.00 C ATOM 88 O TRP A 8 1.173 -2.887 1.217 1.00 0.00 O ATOM 89 CB TRP A 8 -1.966 -3.642 1.204 1.00 0.00 C ATOM 90 CG TRP A 8 -2.183 -4.539 0.027 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.079 -4.360 -0.989 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.437 -5.715 -0.298 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.965 -5.381 -1.902 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.959 -6.222 -1.503 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.387 -6.397 0.323 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.463 -7.376 -2.101 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.106 -7.541 -0.274 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.432 -8.021 -1.476 1.00 0.00 C ATOM 0 H TRP A 8 -1.824 -2.150 -1.123 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.082 -1.747 1.715 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.452 -4.196 1.990 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.931 -3.337 1.608 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.775 -3.537 -1.064 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.536 -5.494 -2.740 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.031 -6.037 1.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.877 -7.749 -3.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.920 -8.075 0.194 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.024 -8.918 -1.917 1.00 0.00 H new ATOM 109 N ILE A 9 0.355 -3.173 -0.862 1.00 0.00 N ATOM 110 CA ILE A 9 1.611 -3.628 -1.434 1.00 0.00 C ATOM 111 C ILE A 9 2.717 -2.570 -1.363 1.00 0.00 C ATOM 112 O ILE A 9 3.875 -2.920 -1.137 1.00 0.00 O ATOM 113 CB ILE A 9 1.430 -4.075 -2.894 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.751 -4.602 -3.448 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.901 -2.930 -3.742 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.685 -4.942 -4.920 1.00 0.00 C ATOM 0 H ILE A 9 -0.417 -3.136 -1.527 1.00 0.00 H new ATOM 0 HA ILE A 9 1.921 -4.478 -0.826 1.00 0.00 H new ATOM 0 HB ILE A 9 0.697 -4.881 -2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.529 -3.855 -3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.044 -5.491 -2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.780 -3.266 -4.772 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.062 -2.603 -3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.606 -2.099 -3.712 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.655 -5.311 -5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.930 -5.711 -5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.422 -4.050 -5.488 1.00 0.00 H new ATOM 128 N PRO A 10 2.406 -1.263 -1.550 1.00 0.00 N ATOM 129 CA PRO A 10 3.415 -0.198 -1.492 1.00 0.00 C ATOM 130 C PRO A 10 4.421 -0.422 -0.368 1.00 0.00 C ATOM 131 O PRO A 10 5.578 -0.013 -0.460 1.00 0.00 O ATOM 132 CB PRO A 10 2.588 1.076 -1.238 1.00 0.00 C ATOM 133 CG PRO A 10 1.169 0.620 -1.107 1.00 0.00 C ATOM 134 CD PRO A 10 1.085 -0.694 -1.826 1.00 0.00 C ATOM 0 HA PRO A 10 4.011 -0.150 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.921 1.584 -0.333 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.697 1.784 -2.060 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.891 0.509 -0.059 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.484 1.347 -1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.280 -1.321 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.908 -0.567 -2.894 1.00 0.00 H new ATOM 142 N TYR A 11 3.971 -1.100 0.682 1.00 0.00 N ATOM 143 CA TYR A 11 4.824 -1.414 1.817 1.00 0.00 C ATOM 144 C TYR A 11 6.010 -2.259 1.371 1.00 0.00 C ATOM 145 O TYR A 11 7.155 -1.983 1.729 1.00 0.00 O ATOM 146 CB TYR A 11 4.025 -2.169 2.880 1.00 0.00 C ATOM 147 CG TYR A 11 3.002 -1.320 3.612 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.943 -0.720 2.940 1.00 0.00 C ATOM 149 CD2 TYR A 11 3.104 -1.118 4.983 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.017 0.055 3.615 1.00 0.00 C ATOM 151 CE2 TYR A 11 2.182 -0.347 5.663 1.00 0.00 C ATOM 152 CZ TYR A 11 1.141 0.238 4.975 1.00 0.00 C ATOM 153 OH TYR A 11 0.221 1.006 5.649 1.00 0.00 O ATOM 0 H TYR A 11 3.014 -1.443 0.768 1.00 0.00 H new ATOM 0 HA TYR A 11 5.194 -0.481 2.241 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.513 -3.006 2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.718 -2.590 3.608 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.842 -0.861 1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.919 -1.572 5.527 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.200 0.515 3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.276 -0.203 6.729 1.00 0.00 H new ATOM 0 HH TYR A 11 0.452 1.033 6.601 1.00 0.00 H new ATOM 163 N PHE A 12 5.722 -3.291 0.584 1.00 0.00 N ATOM 164 CA PHE A 12 6.760 -4.184 0.079 1.00 0.00 C ATOM 165 C PHE A 12 7.791 -3.412 -0.738 1.00 0.00 C ATOM 166 O PHE A 12 8.964 -3.778 -0.784 1.00 0.00 O ATOM 167 CB PHE A 12 6.136 -5.288 -0.778 1.00 0.00 C ATOM 168 CG PHE A 12 5.160 -6.172 -0.042 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.909 -5.996 1.312 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.497 -7.186 -0.713 1.00 0.00 C ATOM 171 CE1 PHE A 12 4.014 -6.814 1.978 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.601 -8.005 -0.052 1.00 0.00 C ATOM 173 CZ PHE A 12 3.359 -7.819 1.295 1.00 0.00 C ATOM 0 H PHE A 12 4.778 -3.530 0.282 1.00 0.00 H new ATOM 0 HA PHE A 12 7.265 -4.636 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.625 -4.829 -1.624 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.934 -5.909 -1.186 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.418 -5.211 1.852 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.682 -7.339 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.828 -6.666 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.090 -8.791 -0.589 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.659 -8.458 1.813 1.00 0.00 H new ATOM 183 N GLY A 13 7.341 -2.341 -1.387 1.00 0.00 N ATOM 184 CA GLY A 13 8.234 -1.534 -2.196 1.00 0.00 C ATOM 185 C GLY A 13 7.570 -1.027 -3.461 1.00 0.00 C ATOM 186 O GLY A 13 7.002 0.065 -3.471 1.00 0.00 O ATOM 0 H GLY A 13 6.373 -2.019 -1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.585 -0.686 -1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.112 -2.123 -2.461 1.00 0.00 H new ATOM 190 N PRO A 14 7.623 -1.804 -4.557 1.00 0.00 N ATOM 191 CA PRO A 14 7.016 -1.414 -5.832 1.00 0.00 C ATOM 192 C PRO A 14 5.494 -1.487 -5.796 1.00 0.00 C ATOM 193 O PRO A 14 4.916 -2.566 -5.674 1.00 0.00 O ATOM 194 CB PRO A 14 7.576 -2.443 -6.818 1.00 0.00 C ATOM 195 CG PRO A 14 7.865 -3.642 -5.985 1.00 0.00 C ATOM 196 CD PRO A 14 8.282 -3.123 -4.637 1.00 0.00 C ATOM 0 HA PRO A 14 7.245 -0.381 -6.094 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.857 -2.671 -7.605 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.477 -2.074 -7.307 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.985 -4.280 -5.902 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.655 -4.246 -6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.956 -3.784 -3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.366 -3.036 -4.558 1.00 0.00 H new ATOM 204 N ALA A 15 4.849 -0.329 -5.900 1.00 0.00 N ATOM 205 CA ALA A 15 3.393 -0.262 -5.879 1.00 0.00 C ATOM 206 C ALA A 15 2.844 0.181 -7.232 1.00 0.00 C ATOM 207 O ALA A 15 2.321 1.286 -7.370 1.00 0.00 O ATOM 208 CB ALA A 15 2.925 0.684 -4.780 1.00 0.00 C ATOM 0 H ALA A 15 5.312 0.575 -6.000 1.00 0.00 H new ATOM 0 HA ALA A 15 3.010 -1.261 -5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.836 0.725 -4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.279 0.323 -3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.325 1.681 -4.964 1.00 0.00 H new ATOM 214 N ALA A 16 2.969 -0.692 -8.227 1.00 0.00 N ATOM 215 CA ALA A 16 2.486 -0.392 -9.570 1.00 0.00 C ATOM 216 C ALA A 16 2.572 -1.618 -10.471 1.00 0.00 C ATOM 217 O ALA A 16 2.899 -2.708 -9.957 1.00 0.00 O ATOM 218 CB ALA A 16 3.277 0.762 -10.169 1.00 0.00 C ATOM 219 OXT ALA A 16 2.310 -1.480 -11.684 1.00 0.00 O ATOM 0 H ALA A 16 3.400 -1.611 -8.129 1.00 0.00 H new ATOM 0 HA ALA A 16 1.438 -0.101 -9.496 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.906 0.976 -11.172 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.161 1.647 -9.543 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.332 0.491 -10.222 1.00 0.00 H new TER 225 ALA A 16