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+ -117:sc= 0.0786 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.060 -10.272 -0.962 1.00 0.00 N ATOM 2 CA GLY A 1 -9.299 -9.560 -1.381 1.00 0.00 C ATOM 3 C GLY A 1 -9.051 -8.581 -2.511 1.00 0.00 C ATOM 4 O GLY A 1 -7.904 -8.298 -2.856 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.168 -11.291 -1.139 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.251 -9.910 -1.506 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.894 -10.113 0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.046 -10.290 -1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.714 -9.026 -0.526 1.00 0.00 H new ATOM 10 N ALA A 2 -10.129 -8.062 -3.087 1.00 0.00 N ATOM 11 CA ALA A 2 -10.026 -7.109 -4.186 1.00 0.00 C ATOM 12 C ALA A 2 -10.840 -5.851 -3.900 1.00 0.00 C ATOM 13 O ALA A 2 -11.413 -5.251 -4.811 1.00 0.00 O ATOM 14 CB ALA A 2 -10.481 -7.751 -5.488 1.00 0.00 C ATOM 0 H ALA A 2 -11.085 -8.285 -2.811 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.980 -6.819 -4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.398 -7.027 -6.299 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.853 -8.615 -5.707 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.518 -8.072 -5.392 1.00 0.00 H new ATOM 20 N ALA A 3 -10.885 -5.457 -2.632 1.00 0.00 N ATOM 21 CA ALA A 3 -11.630 -4.271 -2.228 1.00 0.00 C ATOM 22 C ALA A 3 -10.909 -3.526 -1.108 1.00 0.00 C ATOM 23 O ALA A 3 -11.542 -2.961 -0.217 1.00 0.00 O ATOM 24 CB ALA A 3 -13.034 -4.655 -1.788 1.00 0.00 C ATOM 0 H ALA A 3 -10.415 -5.941 -1.867 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.699 -3.605 -3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -13.579 -3.760 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.555 -5.138 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.976 -5.343 -0.945 1.00 0.00 H new ATOM 30 N ILE A 4 -9.581 -3.528 -1.162 1.00 0.00 N ATOM 31 CA ILE A 4 -8.774 -2.852 -0.154 1.00 0.00 C ATOM 32 C ILE A 4 -8.213 -1.536 -0.685 1.00 0.00 C ATOM 33 O ILE A 4 -7.834 -0.655 0.086 1.00 0.00 O ATOM 34 CB ILE A 4 -7.610 -3.745 0.324 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.804 -3.036 1.417 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.711 -4.120 -0.847 1.00 0.00 C ATOM 37 CD1 ILE A 4 -5.643 -3.854 1.939 1.00 0.00 C ATOM 0 H ILE A 4 -9.041 -3.991 -1.894 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.431 -2.644 0.690 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.027 -4.660 0.744 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.425 -2.093 1.024 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.468 -2.792 2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.895 -4.750 -0.492 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.292 -4.664 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.302 -3.215 -1.296 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.118 -3.290 2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.016 -4.786 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.957 -4.076 1.121 1.00 0.00 H new ATOM 49 N GLY A 5 -8.163 -1.409 -2.007 1.00 0.00 N ATOM 50 CA GLY A 5 -7.649 -0.197 -2.618 1.00 0.00 C ATOM 51 C GLY A 5 -6.266 -0.384 -3.218 1.00 0.00 C ATOM 52 O GLY A 5 -5.602 0.591 -3.569 1.00 0.00 O ATOM 0 H GLY A 5 -8.469 -2.124 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.337 0.132 -3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.612 0.595 -1.870 1.00 0.00 H new ATOM 56 N LEU A 6 -5.832 -1.636 -3.339 1.00 0.00 N ATOM 57 CA LEU A 6 -4.521 -1.947 -3.904 1.00 0.00 C ATOM 58 C LEU A 6 -3.433 -1.061 -3.302 1.00 0.00 C ATOM 59 O LEU A 6 -2.433 -0.759 -3.953 1.00 0.00 O ATOM 60 CB LEU A 6 -4.548 -1.779 -5.425 1.00 0.00 C ATOM 61 CG LEU A 6 -5.487 -2.729 -6.172 1.00 0.00 C ATOM 62 CD1 LEU A 6 -6.930 -2.510 -5.744 1.00 0.00 C ATOM 63 CD2 LEU A 6 -5.343 -2.543 -7.676 1.00 0.00 C ATOM 0 H LEU A 6 -6.370 -2.454 -3.053 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.289 -2.984 -3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.837 -0.754 -5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.537 -1.919 -5.807 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.209 -3.752 -5.920 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.579 -3.196 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.024 -2.693 -4.674 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.223 -1.483 -5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.017 -3.226 -8.193 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.593 -1.516 -7.941 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.315 -2.754 -7.972 1.00 0.00 H new ATOM 75 N ALA A 7 -3.635 -0.649 -2.055 1.00 0.00 N ATOM 76 CA ALA A 7 -2.671 0.202 -1.367 1.00 0.00 C ATOM 77 C ALA A 7 -1.994 -0.547 -0.225 1.00 0.00 C ATOM 78 O ALA A 7 -1.757 0.012 0.847 1.00 0.00 O ATOM 79 CB ALA A 7 -3.352 1.456 -0.844 1.00 0.00 C ATOM 0 H ALA A 7 -4.457 -0.890 -1.501 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.903 0.490 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.620 2.081 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.784 2.010 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.141 1.177 -0.146 1.00 0.00 H new ATOM 85 N TRP A 8 -1.685 -1.815 -0.463 1.00 0.00 N ATOM 86 CA TRP A 8 -1.032 -2.647 0.541 1.00 0.00 C ATOM 87 C TRP A 8 0.384 -3.002 0.106 1.00 0.00 C ATOM 88 O TRP A 8 1.291 -3.116 0.930 1.00 0.00 O ATOM 89 CB TRP A 8 -1.821 -3.936 0.764 1.00 0.00 C ATOM 90 CG TRP A 8 -1.962 -4.749 -0.487 1.00 0.00 C ATOM 91 CD1 TRP A 8 -2.793 -4.500 -1.541 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.205 -5.910 -0.838 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.626 -5.459 -2.509 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.650 -6.333 -2.104 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.200 -6.638 -0.198 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.122 -7.451 -2.742 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.326 -7.745 -0.833 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.135 -8.143 -2.094 1.00 0.00 C ATOM 0 H TRP A 8 -1.876 -2.291 -1.344 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.993 -2.079 1.470 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.324 -4.534 1.528 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.812 -3.690 1.147 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.481 -3.670 -1.604 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.143 -5.513 -3.386 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.159 -6.340 0.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.478 -7.761 -3.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.106 -8.314 -0.349 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.297 -9.014 -2.565 1.00 0.00 H new ATOM 109 N ILE A 9 0.562 -3.196 -1.192 1.00 0.00 N ATOM 110 CA ILE A 9 1.863 -3.558 -1.731 1.00 0.00 C ATOM 111 C ILE A 9 2.912 -2.458 -1.547 1.00 0.00 C ATOM 112 O ILE A 9 4.068 -2.765 -1.256 1.00 0.00 O ATOM 113 CB ILE A 9 1.777 -3.968 -3.219 1.00 0.00 C ATOM 114 CG1 ILE A 9 3.175 -4.305 -3.755 1.00 0.00 C ATOM 115 CG2 ILE A 9 1.110 -2.883 -4.053 1.00 0.00 C ATOM 116 CD1 ILE A 9 4.045 -3.104 -4.077 1.00 0.00 C ATOM 0 H ILE A 9 -0.177 -3.109 -1.890 1.00 0.00 H new ATOM 0 HA ILE A 9 2.189 -4.421 -1.151 1.00 0.00 H new ATOM 0 HB ILE A 9 1.155 -4.860 -3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.691 -4.922 -3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.066 -4.908 -4.656 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.064 -3.201 -5.095 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.100 -2.709 -3.682 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.687 -1.961 -3.980 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.012 -3.444 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.557 -2.495 -4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.192 -2.509 -3.176 1.00 0.00 H new ATOM 128 N PRO A 10 2.553 -1.165 -1.704 1.00 0.00 N ATOM 129 CA PRO A 10 3.504 -0.061 -1.539 1.00 0.00 C ATOM 130 C PRO A 10 4.415 -0.283 -0.341 1.00 0.00 C ATOM 131 O PRO A 10 5.571 0.138 -0.331 1.00 0.00 O ATOM 132 CB PRO A 10 2.606 1.170 -1.326 1.00 0.00 C ATOM 133 CG PRO A 10 1.201 0.650 -1.302 1.00 0.00 C ATOM 134 CD PRO A 10 1.224 -0.657 -2.043 1.00 0.00 C ATOM 0 HA PRO A 10 4.171 0.043 -2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.852 1.677 -0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.741 1.896 -2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.855 0.511 -0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.517 1.354 -1.776 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.432 -1.329 -1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.099 -0.521 -3.117 1.00 0.00 H new ATOM 142 N TYR A 11 3.883 -0.976 0.658 1.00 0.00 N ATOM 143 CA TYR A 11 4.631 -1.294 1.858 1.00 0.00 C ATOM 144 C TYR A 11 5.809 -2.202 1.529 1.00 0.00 C ATOM 145 O TYR A 11 6.951 -1.904 1.875 1.00 0.00 O ATOM 146 CB TYR A 11 3.710 -1.970 2.868 1.00 0.00 C ATOM 147 CG TYR A 11 2.645 -1.042 3.412 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.998 0.127 4.070 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.295 -1.332 3.268 1.00 0.00 C ATOM 150 CE1 TYR A 11 2.035 0.982 4.573 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.325 -0.482 3.765 1.00 0.00 C ATOM 152 CZ TYR A 11 0.700 0.673 4.417 1.00 0.00 C ATOM 153 OH TYR A 11 -0.261 1.521 4.915 1.00 0.00 O ATOM 0 H TYR A 11 2.926 -1.330 0.656 1.00 0.00 H new ATOM 0 HA TYR A 11 5.021 -0.371 2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.230 -2.828 2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.307 -2.354 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.042 0.373 4.191 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.998 -2.237 2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.327 1.887 5.085 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.721 -0.722 3.643 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.150 1.158 4.720 1.00 0.00 H new ATOM 163 N PHE A 12 5.522 -3.306 0.847 1.00 0.00 N ATOM 164 CA PHE A 12 6.561 -4.249 0.459 1.00 0.00 C ATOM 165 C PHE A 12 7.530 -3.613 -0.536 1.00 0.00 C ATOM 166 O PHE A 12 8.621 -4.134 -0.770 1.00 0.00 O ATOM 167 CB PHE A 12 5.940 -5.510 -0.144 1.00 0.00 C ATOM 168 CG PHE A 12 5.055 -6.255 0.813 1.00 0.00 C ATOM 169 CD1 PHE A 12 5.565 -6.753 2.003 1.00 0.00 C ATOM 170 CD2 PHE A 12 3.716 -6.459 0.526 1.00 0.00 C ATOM 171 CE1 PHE A 12 4.754 -7.440 2.886 1.00 0.00 C ATOM 172 CE2 PHE A 12 2.899 -7.145 1.406 1.00 0.00 C ATOM 173 CZ PHE A 12 3.420 -7.635 2.588 1.00 0.00 C ATOM 0 H PHE A 12 4.581 -3.568 0.553 1.00 0.00 H new ATOM 0 HA PHE A 12 7.119 -4.524 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.360 -5.235 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.737 -6.173 -0.482 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.607 -6.602 2.242 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.304 -6.078 -0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.163 -7.824 3.809 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.856 -7.297 1.170 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.785 -8.170 3.278 1.00 0.00 H new ATOM 183 N GLY A 13 7.130 -2.483 -1.119 1.00 0.00 N ATOM 184 CA GLY A 13 7.985 -1.804 -2.076 1.00 0.00 C ATOM 185 C GLY A 13 7.532 -2.007 -3.511 1.00 0.00 C ATOM 186 O GLY A 13 7.714 -3.087 -4.071 1.00 0.00 O ATOM 0 H GLY A 13 6.233 -2.029 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.000 -0.738 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.007 -2.168 -1.967 1.00 0.00 H new ATOM 190 N PRO A 14 6.936 -0.977 -4.141 1.00 0.00 N ATOM 191 CA PRO A 14 6.465 -1.070 -5.527 1.00 0.00 C ATOM 192 C PRO A 14 7.553 -1.564 -6.476 1.00 0.00 C ATOM 193 O PRO A 14 8.743 -1.393 -6.213 1.00 0.00 O ATOM 194 CB PRO A 14 6.073 0.370 -5.869 1.00 0.00 C ATOM 195 CG PRO A 14 5.755 0.996 -4.555 1.00 0.00 C ATOM 196 CD PRO A 14 6.676 0.351 -3.557 1.00 0.00 C ATOM 0 HA PRO A 14 5.648 -1.784 -5.632 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.887 0.894 -6.371 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.214 0.398 -6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.909 2.074 -4.589 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.711 0.832 -4.286 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.596 0.922 -3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.212 0.274 -2.574 1.00 0.00 H new ATOM 204 N ALA A 15 7.136 -2.176 -7.578 1.00 0.00 N ATOM 205 CA ALA A 15 8.074 -2.695 -8.566 1.00 0.00 C ATOM 206 C ALA A 15 8.108 -1.813 -9.808 1.00 0.00 C ATOM 207 O ALA A 15 7.421 -0.793 -9.877 1.00 0.00 O ATOM 208 CB ALA A 15 7.709 -4.124 -8.939 1.00 0.00 C ATOM 0 H ALA A 15 6.154 -2.325 -7.810 1.00 0.00 H new ATOM 0 HA ALA A 15 9.070 -2.690 -8.123 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.417 -4.500 -9.677 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.745 -4.753 -8.049 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.703 -4.145 -9.358 1.00 0.00 H new ATOM 214 N ALA A 16 8.909 -2.212 -10.790 1.00 0.00 N ATOM 215 CA ALA A 16 9.033 -1.458 -12.032 1.00 0.00 C ATOM 216 C ALA A 16 8.503 -2.260 -13.214 1.00 0.00 C ATOM 217 O ALA A 16 8.054 -3.406 -13.000 1.00 0.00 O ATOM 218 CB ALA A 16 10.483 -1.063 -12.266 1.00 0.00 C ATOM 219 OXT ALA A 16 8.541 -1.736 -14.349 1.00 0.00 O ATOM 0 H ALA A 16 9.483 -3.054 -10.750 1.00 0.00 H new ATOM 0 HA ALA A 16 8.432 -0.553 -11.942 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.561 -0.501 -13.196 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.830 -0.445 -11.438 1.00 0.00 H new ATOM 0 HB3 ALA A 16 11.099 -1.960 -12.331 1.00 0.00 H new TER 225 ALA A 16