USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 3 MET CE :methyl -172:sc= 0 (180deg=-0.0988) USER MOD Single : A 5 MET CE :methyl 177:sc= 0 (180deg=-0.0162) USER MOD Single : A 7 SER OG : rot 70:sc= 1.39 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0178 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 -0.027 13.807 -0.513 1.00 0.00 N ATOM 21 CA ALA A 2 1.332 13.423 -0.142 1.00 0.00 C ATOM 22 C ALA A 2 1.374 12.086 0.578 1.00 0.00 C ATOM 23 O ALA A 2 2.146 11.189 0.259 1.00 0.00 O ATOM 24 CB ALA A 2 1.968 14.532 0.702 1.00 0.00 C ATOM 0 HA ALA A 2 1.911 13.296 -1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.982 14.243 0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.998 15.456 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.377 14.687 1.605 1.00 0.00 H new ATOM 30 N MET A 3 0.484 11.994 1.545 1.00 0.00 N ATOM 31 CA MET A 3 0.273 10.836 2.401 1.00 0.00 C ATOM 32 C MET A 3 -0.029 9.615 1.524 1.00 0.00 C ATOM 33 O MET A 3 0.627 8.578 1.623 1.00 0.00 O ATOM 34 CB MET A 3 -0.862 11.159 3.387 1.00 0.00 C ATOM 35 CG MET A 3 -0.943 10.187 4.574 1.00 0.00 C ATOM 36 SD MET A 3 -1.400 8.467 4.232 1.00 0.00 S ATOM 37 CE MET A 3 -3.088 8.679 3.625 1.00 0.00 C ATOM 0 H MET A 3 -0.147 12.764 1.770 1.00 0.00 H new ATOM 0 HA MET A 3 1.162 10.600 2.985 1.00 0.00 H new ATOM 0 HB2 MET A 3 -0.725 12.172 3.766 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.811 11.145 2.852 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.028 10.183 5.070 1.00 0.00 H new ATOM 0 HG3 MET A 3 -1.663 10.589 5.287 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.557 7.702 3.506 1.00 0.00 H new ATOM 0 HE2 MET A 3 -3.660 9.272 4.339 1.00 0.00 H new ATOM 0 HE3 MET A 3 -3.067 9.191 2.663 1.00 0.00 H new ATOM 47 N ALA A 4 -1.018 9.755 0.637 1.00 0.00 N ATOM 48 CA ALA A 4 -1.415 8.687 -0.267 1.00 0.00 C ATOM 49 C ALA A 4 -0.224 8.245 -1.117 1.00 0.00 C ATOM 50 O ALA A 4 0.053 7.052 -1.201 1.00 0.00 O ATOM 51 CB ALA A 4 -2.579 9.151 -1.146 1.00 0.00 C ATOM 0 H ALA A 4 -1.561 10.612 0.530 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.749 7.829 0.316 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.870 8.345 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.426 9.420 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.271 10.019 -1.730 1.00 0.00 H new ATOM 57 N MET A 5 0.491 9.195 -1.728 1.00 0.00 N ATOM 58 CA MET A 5 1.661 8.894 -2.548 1.00 0.00 C ATOM 59 C MET A 5 2.696 8.120 -1.731 1.00 0.00 C ATOM 60 O MET A 5 3.158 7.057 -2.137 1.00 0.00 O ATOM 61 CB MET A 5 2.256 10.202 -3.083 1.00 0.00 C ATOM 62 CG MET A 5 3.424 9.975 -4.055 1.00 0.00 C ATOM 63 SD MET A 5 3.126 8.886 -5.474 1.00 0.00 S ATOM 64 CE MET A 5 1.795 9.782 -6.304 1.00 0.00 C ATOM 0 H MET A 5 0.273 10.190 -1.666 1.00 0.00 H new ATOM 0 HA MET A 5 1.364 8.270 -3.391 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.475 10.770 -3.588 1.00 0.00 H new ATOM 0 HB3 MET A 5 2.600 10.808 -2.245 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.739 10.946 -4.436 1.00 0.00 H new ATOM 0 HG3 MET A 5 4.261 9.568 -3.487 1.00 0.00 H new ATOM 0 HE1 MET A 5 1.532 9.269 -7.229 1.00 0.00 H new ATOM 0 HE2 MET A 5 0.923 9.824 -5.652 1.00 0.00 H new ATOM 0 HE3 MET A 5 2.126 10.795 -6.533 1.00 0.00 H new ATOM 74 N ARG A 6 3.049 8.655 -0.565 1.00 0.00 N ATOM 75 CA ARG A 6 3.976 8.026 0.368 1.00 0.00 C ATOM 76 C ARG A 6 3.567 6.575 0.629 1.00 0.00 C ATOM 77 O ARG A 6 4.399 5.673 0.591 1.00 0.00 O ATOM 78 CB ARG A 6 3.983 8.816 1.680 1.00 0.00 C ATOM 79 CG ARG A 6 5.188 8.468 2.564 1.00 0.00 C ATOM 80 CD ARG A 6 4.805 8.241 4.032 1.00 0.00 C ATOM 81 NE ARG A 6 4.377 6.853 4.268 1.00 0.00 N ATOM 82 CZ ARG A 6 3.123 6.378 4.290 1.00 0.00 C ATOM 83 NH1 ARG A 6 2.069 7.179 4.112 1.00 0.00 N ATOM 84 NH2 ARG A 6 2.925 5.072 4.484 1.00 0.00 N ATOM 0 H ARG A 6 2.692 9.553 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 6 4.977 8.027 -0.063 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.994 9.883 1.459 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.063 8.614 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.670 7.570 2.176 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.920 9.273 2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.656 8.474 4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.001 8.923 4.309 1.00 0.00 H new ATOM 0 HE ARG A 6 5.120 6.174 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.208 8.177 3.955 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.125 6.792 4.133 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.722 4.449 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.977 4.697 4.503 1.00 0.00 H new ATOM 98 N SER A 7 2.272 6.355 0.860 1.00 0.00 N ATOM 99 CA SER A 7 1.728 5.029 1.131 1.00 0.00 C ATOM 100 C SER A 7 1.905 4.132 -0.095 1.00 0.00 C ATOM 101 O SER A 7 2.385 3.005 0.006 1.00 0.00 O ATOM 102 CB SER A 7 0.248 5.127 1.521 1.00 0.00 C ATOM 103 OG SER A 7 0.069 6.039 2.587 1.00 0.00 O ATOM 0 H SER A 7 1.571 7.096 0.864 1.00 0.00 H new ATOM 0 HA SER A 7 2.271 4.588 1.967 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.339 5.447 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.122 4.144 1.812 1.00 0.00 H new ATOM 0 HG SER A 7 0.230 6.951 2.268 1.00 0.00 H new ATOM 109 N THR A 8 1.522 4.653 -1.260 1.00 0.00 N ATOM 110 CA THR A 8 1.684 3.994 -2.547 1.00 0.00 C ATOM 111 C THR A 8 3.141 3.545 -2.727 1.00 0.00 C ATOM 112 O THR A 8 3.400 2.423 -3.168 1.00 0.00 O ATOM 113 CB THR A 8 1.178 4.948 -3.659 1.00 0.00 C ATOM 114 OG1 THR A 8 0.064 4.347 -4.293 1.00 0.00 O ATOM 115 CG2 THR A 8 2.225 5.323 -4.715 1.00 0.00 C ATOM 0 H THR A 8 1.079 5.569 -1.332 1.00 0.00 H new ATOM 0 HA THR A 8 1.085 3.085 -2.605 1.00 0.00 H new ATOM 0 HB THR A 8 0.916 5.884 -3.166 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.270 4.939 -4.999 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.777 5.993 -5.449 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.065 5.823 -4.233 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.578 4.421 -5.214 1.00 0.00 H new ATOM 123 N PHE A 9 4.089 4.418 -2.382 1.00 0.00 N ATOM 124 CA PHE A 9 5.506 4.123 -2.490 1.00 0.00 C ATOM 125 C PHE A 9 5.886 3.037 -1.481 1.00 0.00 C ATOM 126 O PHE A 9 6.503 2.041 -1.844 1.00 0.00 O ATOM 127 CB PHE A 9 6.318 5.404 -2.273 1.00 0.00 C ATOM 128 CG PHE A 9 7.784 5.220 -2.601 1.00 0.00 C ATOM 129 CD1 PHE A 9 8.217 5.337 -3.935 1.00 0.00 C ATOM 130 CD2 PHE A 9 8.678 4.772 -1.611 1.00 0.00 C ATOM 131 CE1 PHE A 9 9.543 5.023 -4.275 1.00 0.00 C ATOM 132 CE2 PHE A 9 10.003 4.453 -1.954 1.00 0.00 C ATOM 133 CZ PHE A 9 10.437 4.580 -3.285 1.00 0.00 C ATOM 0 H PHE A 9 3.888 5.350 -2.020 1.00 0.00 H new ATOM 0 HA PHE A 9 5.732 3.747 -3.488 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.907 6.201 -2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.218 5.723 -1.236 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.529 5.669 -4.698 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.346 4.673 -0.588 1.00 0.00 H new ATOM 0 HE1 PHE A 9 9.876 5.122 -5.298 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.689 4.110 -1.194 1.00 0.00 H new ATOM 0 HZ PHE A 9 11.456 4.337 -3.547 1.00 0.00 H new ATOM 143 N ALA A 10 5.497 3.221 -0.215 1.00 0.00 N ATOM 144 CA ALA A 10 5.766 2.278 0.862 1.00 0.00 C ATOM 145 C ALA A 10 5.241 0.882 0.522 1.00 0.00 C ATOM 146 O ALA A 10 5.852 -0.111 0.904 1.00 0.00 O ATOM 147 CB ALA A 10 5.136 2.792 2.159 1.00 0.00 C ATOM 0 H ALA A 10 4.978 4.045 0.089 1.00 0.00 H new ATOM 0 HA ALA A 10 6.845 2.197 0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.337 2.087 2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.563 3.763 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.059 2.893 2.025 1.00 0.00 H new ATOM 153 N ALA A 11 4.120 0.794 -0.200 1.00 0.00 N ATOM 154 CA ALA A 11 3.655 -0.471 -0.743 1.00 0.00 C ATOM 155 C ALA A 11 4.634 -0.974 -1.811 1.00 0.00 C ATOM 156 O ALA A 11 5.200 -2.058 -1.684 1.00 0.00 O ATOM 157 CB ALA A 11 2.243 -0.299 -1.314 1.00 0.00 C ATOM 0 H ALA A 11 3.521 1.590 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 11 3.613 -1.218 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.897 -1.249 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.567 0.025 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.259 0.450 -2.106 1.00 0.00 H new ATOM 163 N ARG A 12 4.828 -0.196 -2.879 1.00 0.00 N ATOM 164 CA ARG A 12 5.601 -0.619 -4.046 1.00 0.00 C ATOM 165 C ARG A 12 7.054 -0.966 -3.720 1.00 0.00 C ATOM 166 O ARG A 12 7.621 -1.799 -4.422 1.00 0.00 O ATOM 167 CB ARG A 12 5.562 0.488 -5.105 1.00 0.00 C ATOM 168 CG ARG A 12 4.171 0.579 -5.736 1.00 0.00 C ATOM 169 CD ARG A 12 4.041 1.858 -6.563 1.00 0.00 C ATOM 170 NE ARG A 12 2.755 1.912 -7.270 1.00 0.00 N ATOM 171 CZ ARG A 12 1.572 2.162 -6.692 1.00 0.00 C ATOM 172 NH1 ARG A 12 1.473 2.258 -5.364 1.00 0.00 N ATOM 173 NH2 ARG A 12 0.488 2.339 -7.453 1.00 0.00 N ATOM 0 H ARG A 12 4.451 0.749 -2.957 1.00 0.00 H new ATOM 0 HA ARG A 12 5.139 -1.533 -4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.825 1.443 -4.650 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.305 0.287 -5.877 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.995 -0.290 -6.370 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.410 0.564 -4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.136 2.726 -5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.857 1.911 -7.284 1.00 0.00 H new ATOM 0 HE ARG A 12 2.763 1.747 -8.277 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.302 2.141 -4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.569 2.449 -4.932 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.563 2.284 -8.469 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.415 2.530 -7.018 1.00 0.00 H new ATOM 187 N VAL A 13 7.640 -0.357 -2.683 1.00 0.00 N ATOM 188 CA VAL A 13 9.051 -0.450 -2.298 1.00 0.00 C ATOM 189 C VAL A 13 9.674 -1.821 -2.592 1.00 0.00 C ATOM 190 O VAL A 13 10.732 -1.909 -3.209 1.00 0.00 O ATOM 191 CB VAL A 13 9.177 -0.071 -0.809 1.00 0.00 C ATOM 192 CG1 VAL A 13 8.634 -1.116 0.175 1.00 0.00 C ATOM 193 CG2 VAL A 13 10.627 0.264 -0.447 1.00 0.00 C ATOM 0 H VAL A 13 7.111 0.248 -2.055 1.00 0.00 H new ATOM 0 HA VAL A 13 9.620 0.250 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 13 8.542 0.808 -0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.768 -0.758 1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 13 7.573 -1.279 -0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.175 -2.053 0.045 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.687 0.528 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.260 -0.602 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.968 1.105 -1.051 1.00 0.00 H new ATOM 203 N GLY A 14 8.988 -2.882 -2.167 1.00 0.00 N ATOM 204 CA GLY A 14 9.263 -4.256 -2.564 1.00 0.00 C ATOM 205 C GLY A 14 7.944 -5.006 -2.729 1.00 0.00 C ATOM 206 O GLY A 14 7.831 -6.158 -2.318 1.00 0.00 O ATOM 0 H GLY A 14 8.204 -2.803 -1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.823 -4.272 -3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.882 -4.747 -1.813 1.00 0.00 H new ATOM 210 N ALA A 15 6.938 -4.313 -3.278 1.00 0.00 N ATOM 211 CA ALA A 15 5.549 -4.742 -3.370 1.00 0.00 C ATOM 212 C ALA A 15 5.100 -5.378 -2.052 1.00 0.00 C ATOM 213 O ALA A 15 4.472 -6.433 -2.035 1.00 0.00 O ATOM 214 CB ALA A 15 5.383 -5.667 -4.575 1.00 0.00 C ATOM 0 H ALA A 15 7.086 -3.391 -3.689 1.00 0.00 H new ATOM 0 HA ALA A 15 4.897 -3.883 -3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.344 -5.989 -4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.660 -5.133 -5.484 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.026 -6.539 -4.456 1.00 0.00 H new