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+ -163:sc= -0.69 (180deg=-1.31) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.240 -0.165 0.969 1.00 0.00 N ATOM 2 CA GLY A 1 -6.512 -0.207 0.198 1.00 0.00 C ATOM 3 C GLY A 1 -7.519 0.817 0.683 1.00 0.00 C ATOM 4 O GLY A 1 -8.654 0.473 1.017 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.496 -0.660 0.438 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.958 0.825 1.120 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.376 -0.630 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.300 -0.032 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.947 -1.204 0.274 1.00 0.00 H new ATOM 10 N ALA A 2 -7.105 2.078 0.724 1.00 0.00 N ATOM 11 CA ALA A 2 -7.978 3.158 1.172 1.00 0.00 C ATOM 12 C ALA A 2 -8.197 4.182 0.065 1.00 0.00 C ATOM 13 O ALA A 2 -8.292 5.381 0.327 1.00 0.00 O ATOM 14 CB ALA A 2 -7.395 3.827 2.407 1.00 0.00 C ATOM 0 H ALA A 2 -6.169 2.379 0.452 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.946 2.728 1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -8.056 4.631 2.731 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -7.297 3.093 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.414 4.237 2.169 1.00 0.00 H new ATOM 20 N ALA A 3 -8.275 3.703 -1.172 1.00 0.00 N ATOM 21 CA ALA A 3 -8.482 4.580 -2.318 1.00 0.00 C ATOM 22 C ALA A 3 -8.641 3.776 -3.604 1.00 0.00 C ATOM 23 O ALA A 3 -9.530 4.047 -4.411 1.00 0.00 O ATOM 24 CB ALA A 3 -7.329 5.562 -2.446 1.00 0.00 C ATOM 0 H ALA A 3 -8.198 2.713 -1.406 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.404 5.139 -2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.497 6.210 -3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.265 6.168 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.397 5.013 -2.582 1.00 0.00 H new ATOM 30 N ILE A 4 -7.771 2.788 -3.788 1.00 0.00 N ATOM 31 CA ILE A 4 -7.812 1.945 -4.976 1.00 0.00 C ATOM 32 C ILE A 4 -8.088 0.489 -4.610 1.00 0.00 C ATOM 33 O ILE A 4 -8.415 -0.326 -5.475 1.00 0.00 O ATOM 34 CB ILE A 4 -6.483 2.031 -5.758 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.519 1.123 -6.990 1.00 0.00 C ATOM 36 CG2 ILE A 4 -5.311 1.665 -4.858 1.00 0.00 C ATOM 37 CD1 ILE A 4 -5.262 1.194 -7.829 1.00 0.00 C ATOM 0 H ILE A 4 -7.029 2.552 -3.129 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.623 2.311 -5.605 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.351 3.059 -6.096 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.674 0.093 -6.668 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.375 1.396 -7.608 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.382 1.731 -5.425 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.271 2.354 -4.015 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -5.439 0.647 -4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.357 0.525 -8.685 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -5.117 2.215 -8.181 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.405 0.892 -7.227 1.00 0.00 H new ATOM 49 N GLY A 5 -7.947 0.161 -3.331 1.00 0.00 N ATOM 50 CA GLY A 5 -8.175 -1.200 -2.887 1.00 0.00 C ATOM 51 C GLY A 5 -6.931 -2.057 -3.011 1.00 0.00 C ATOM 52 O GLY A 5 -6.932 -3.224 -2.618 1.00 0.00 O ATOM 0 H GLY A 5 -7.679 0.813 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.506 -1.191 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.979 -1.642 -3.475 1.00 0.00 H new ATOM 56 N LEU A 6 -5.864 -1.475 -3.555 1.00 0.00 N ATOM 57 CA LEU A 6 -4.605 -2.194 -3.727 1.00 0.00 C ATOM 58 C LEU A 6 -3.437 -1.375 -3.186 1.00 0.00 C ATOM 59 O LEU A 6 -2.302 -1.519 -3.639 1.00 0.00 O ATOM 60 CB LEU A 6 -4.368 -2.526 -5.201 1.00 0.00 C ATOM 61 CG LEU A 6 -5.416 -3.441 -5.842 1.00 0.00 C ATOM 62 CD1 LEU A 6 -5.526 -4.747 -5.070 1.00 0.00 C ATOM 63 CD2 LEU A 6 -6.767 -2.743 -5.919 1.00 0.00 C ATOM 0 H LEU A 6 -5.847 -0.509 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.672 -3.125 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.330 -1.594 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.390 -2.997 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.096 -3.670 -6.859 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.275 -5.385 -5.539 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.562 -5.255 -5.075 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.820 -4.538 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.496 -3.411 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.098 -2.479 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.675 -1.838 -6.520 1.00 0.00 H new ATOM 75 N ALA A 7 -3.725 -0.520 -2.212 1.00 0.00 N ATOM 76 CA ALA A 7 -2.703 0.321 -1.603 1.00 0.00 C ATOM 77 C ALA A 7 -2.112 -0.355 -0.372 1.00 0.00 C ATOM 78 O ALA A 7 -1.995 0.252 0.692 1.00 0.00 O ATOM 79 CB ALA A 7 -3.283 1.677 -1.236 1.00 0.00 C ATOM 0 H ALA A 7 -4.661 -0.391 -1.827 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.904 0.469 -2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.507 2.294 -0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.657 2.168 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.101 1.543 -0.528 1.00 0.00 H new ATOM 85 N TRP A 8 -1.739 -1.617 -0.533 1.00 0.00 N ATOM 86 CA TRP A 8 -1.154 -2.394 0.552 1.00 0.00 C ATOM 87 C TRP A 8 0.252 -2.831 0.173 1.00 0.00 C ATOM 88 O TRP A 8 1.155 -2.883 1.007 1.00 0.00 O ATOM 89 CB TRP A 8 -1.995 -3.637 0.827 1.00 0.00 C ATOM 90 CG TRP A 8 -2.129 -4.510 -0.382 1.00 0.00 C ATOM 91 CD1 TRP A 8 -2.966 -4.322 -1.446 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.342 -5.665 -0.689 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.779 -5.320 -2.372 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.781 -6.151 -1.933 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.317 -6.341 -0.023 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.228 -7.283 -2.528 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.234 -7.461 -0.614 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.221 -7.922 -1.856 1.00 0.00 C ATOM 0 H TRP A 8 -1.832 -2.128 -1.411 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.123 -1.770 1.445 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.541 -4.208 1.637 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.986 -3.335 1.166 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.670 -3.509 -1.544 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.298 -5.425 -3.244 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.038 -5.994 0.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.581 -7.643 -3.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.029 -7.990 -0.110 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.232 -8.800 -2.293 1.00 0.00 H new ATOM 109 N ILE A 9 0.407 -3.159 -1.103 1.00 0.00 N ATOM 110 CA ILE A 9 1.678 -3.614 -1.636 1.00 0.00 C ATOM 111 C ILE A 9 2.804 -2.593 -1.431 1.00 0.00 C ATOM 112 O ILE A 9 3.931 -2.986 -1.128 1.00 0.00 O ATOM 113 CB ILE A 9 1.561 -3.961 -3.130 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.901 -4.460 -3.667 1.00 0.00 C ATOM 115 CG2 ILE A 9 1.070 -2.764 -3.927 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.879 -4.725 -5.155 1.00 0.00 C ATOM 0 H ILE A 9 -0.343 -3.116 -1.793 1.00 0.00 H new ATOM 0 HA ILE A 9 1.937 -4.512 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 9 0.828 -4.760 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.672 -3.722 -3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.177 -5.376 -3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.995 -3.034 -4.980 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.090 -2.460 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.772 -1.938 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.859 -5.077 -5.476 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.130 -5.484 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.632 -3.805 -5.685 1.00 0.00 H new ATOM 128 N PRO A 10 2.542 -1.271 -1.578 1.00 0.00 N ATOM 129 CA PRO A 10 3.567 -0.242 -1.385 1.00 0.00 C ATOM 130 C PRO A 10 4.454 -0.547 -0.187 1.00 0.00 C ATOM 131 O PRO A 10 5.634 -0.196 -0.162 1.00 0.00 O ATOM 132 CB PRO A 10 2.756 1.045 -1.149 1.00 0.00 C ATOM 133 CG PRO A 10 1.320 0.622 -1.135 1.00 0.00 C ATOM 134 CD PRO A 10 1.258 -0.652 -1.924 1.00 0.00 C ATOM 0 HA PRO A 10 4.244 -0.172 -2.236 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.035 1.516 -0.206 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.942 1.775 -1.937 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.969 0.467 -0.115 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.683 1.387 -1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.411 -1.274 -1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.166 -0.468 -2.994 1.00 0.00 H new ATOM 142 N TYR A 11 3.878 -1.228 0.800 1.00 0.00 N ATOM 143 CA TYR A 11 4.607 -1.614 2.001 1.00 0.00 C ATOM 144 C TYR A 11 5.908 -2.318 1.632 1.00 0.00 C ATOM 145 O TYR A 11 6.965 -2.031 2.194 1.00 0.00 O ATOM 146 CB TYR A 11 3.743 -2.543 2.854 1.00 0.00 C ATOM 147 CG TYR A 11 2.460 -1.915 3.366 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.130 -0.594 3.072 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.576 -2.648 4.149 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.960 -0.028 3.541 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.405 -2.088 4.622 1.00 0.00 C ATOM 152 CZ TYR A 11 0.102 -0.778 4.315 1.00 0.00 C ATOM 153 OH TYR A 11 -1.064 -0.216 4.785 1.00 0.00 O ATOM 0 H TYR A 11 2.902 -1.525 0.789 1.00 0.00 H new ATOM 0 HA TYR A 11 4.844 -0.715 2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.491 -3.426 2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.331 -2.884 3.706 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.800 -0.002 2.467 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.809 -3.674 4.392 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.719 0.997 3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.270 -2.673 5.229 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.557 -0.878 5.313 1.00 0.00 H new ATOM 163 N PHE A 12 5.816 -3.242 0.682 1.00 0.00 N ATOM 164 CA PHE A 12 6.982 -3.992 0.230 1.00 0.00 C ATOM 165 C PHE A 12 7.769 -3.200 -0.809 1.00 0.00 C ATOM 166 O PHE A 12 8.990 -3.322 -0.903 1.00 0.00 O ATOM 167 CB PHE A 12 6.551 -5.338 -0.358 1.00 0.00 C ATOM 168 CG PHE A 12 5.820 -6.213 0.619 1.00 0.00 C ATOM 169 CD1 PHE A 12 6.429 -6.620 1.796 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.523 -6.628 0.361 1.00 0.00 C ATOM 171 CE1 PHE A 12 5.758 -7.424 2.696 1.00 0.00 C ATOM 172 CE2 PHE A 12 3.847 -7.432 1.259 1.00 0.00 C ATOM 173 CZ PHE A 12 4.465 -7.831 2.428 1.00 0.00 C ATOM 0 H PHE A 12 4.946 -3.490 0.210 1.00 0.00 H new ATOM 0 HA PHE A 12 7.626 -4.168 1.091 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.912 -5.160 -1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.433 -5.867 -0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.439 -6.305 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.035 -6.320 -0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.244 -7.735 3.609 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.836 -7.748 1.047 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.939 -8.460 3.131 1.00 0.00 H new ATOM 183 N GLY A 13 7.061 -2.386 -1.585 1.00 0.00 N ATOM 184 CA GLY A 13 7.709 -1.585 -2.606 1.00 0.00 C ATOM 185 C GLY A 13 6.797 -0.505 -3.161 1.00 0.00 C ATOM 186 O GLY A 13 6.020 -0.762 -4.082 1.00 0.00 O ATOM 0 H GLY A 13 6.050 -2.267 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.603 -1.122 -2.188 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.036 -2.233 -3.419 1.00 0.00 H new ATOM 190 N PRO A 14 6.869 0.722 -2.619 1.00 0.00 N ATOM 191 CA PRO A 14 6.034 1.838 -3.078 1.00 0.00 C ATOM 192 C PRO A 14 6.151 2.068 -4.581 1.00 0.00 C ATOM 193 O PRO A 14 7.254 2.110 -5.129 1.00 0.00 O ATOM 194 CB PRO A 14 6.587 3.040 -2.308 1.00 0.00 C ATOM 195 CG PRO A 14 7.221 2.455 -1.095 1.00 0.00 C ATOM 196 CD PRO A 14 7.767 1.121 -1.518 1.00 0.00 C ATOM 0 HA PRO A 14 4.975 1.653 -2.899 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.312 3.593 -2.905 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.794 3.738 -2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.015 3.101 -0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.494 2.342 -0.290 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.802 1.197 -1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.747 0.400 -0.701 1.00 0.00 H new ATOM 204 N ALA A 15 5.009 2.218 -5.243 1.00 0.00 N ATOM 205 CA ALA A 15 4.985 2.445 -6.682 1.00 0.00 C ATOM 206 C ALA A 15 5.570 3.807 -7.035 1.00 0.00 C ATOM 207 O ALA A 15 6.040 4.537 -6.162 1.00 0.00 O ATOM 208 CB ALA A 15 3.562 2.329 -7.210 1.00 0.00 C ATOM 0 H ALA A 15 4.088 2.186 -4.805 1.00 0.00 H new ATOM 0 HA ALA A 15 5.602 1.681 -7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.558 2.501 -8.286 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.176 1.331 -7.000 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.931 3.072 -6.722 1.00 0.00 H new ATOM 214 N ALA A 16 5.539 4.145 -8.319 1.00 0.00 N ATOM 215 CA ALA A 16 6.068 5.421 -8.787 1.00 0.00 C ATOM 216 C ALA A 16 7.551 5.553 -8.459 1.00 0.00 C ATOM 217 O ALA A 16 8.023 6.701 -8.315 1.00 0.00 O ATOM 218 CB ALA A 16 5.284 6.572 -8.177 1.00 0.00 C ATOM 219 OXT ALA A 16 8.227 4.510 -8.345 1.00 0.00 O ATOM 0 H ALA A 16 5.153 3.553 -9.055 1.00 0.00 H new ATOM 0 HA ALA A 16 5.959 5.457 -9.871 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.689 7.518 -8.535 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.236 6.493 -8.468 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.363 6.531 -7.091 1.00 0.00 H new TER 225 ALA A 16