USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 86:sc= 0.133 USER MOD Single : A 19 THR OG1 : rot 106:sc= 1.14 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.315 -16.071 -3.288 1.00 0.00 N ATOM 54 CA GLY A 6 1.519 -14.807 -3.433 1.00 0.00 C ATOM 55 C GLY A 6 1.608 -14.023 -2.114 1.00 0.00 C ATOM 56 O GLY A 6 1.530 -12.811 -2.080 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.906 -14.208 -4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.480 -15.038 -3.667 1.00 0.00 H new ATOM 60 N ALA A 7 1.762 -14.735 -1.031 1.00 0.00 N ATOM 61 CA ALA A 7 1.855 -14.113 0.323 1.00 0.00 C ATOM 62 C ALA A 7 3.089 -13.210 0.428 1.00 0.00 C ATOM 63 O ALA A 7 3.099 -12.233 1.152 1.00 0.00 O ATOM 64 CB ALA A 7 2.041 -15.246 1.331 1.00 0.00 C ATOM 0 H ALA A 7 1.829 -15.753 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 7 0.958 -13.522 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.113 -14.831 2.336 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.188 -15.923 1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.954 -15.794 1.098 1.00 0.00 H new ATOM 70 N LEU A 8 4.132 -13.542 -0.282 1.00 0.00 N ATOM 71 CA LEU A 8 5.383 -12.729 -0.233 1.00 0.00 C ATOM 72 C LEU A 8 5.221 -11.446 -1.052 1.00 0.00 C ATOM 73 O LEU A 8 5.545 -10.370 -0.584 1.00 0.00 O ATOM 74 CB LEU A 8 6.552 -13.555 -0.797 1.00 0.00 C ATOM 75 CG LEU A 8 6.547 -14.969 -0.194 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.753 -15.744 -0.733 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.618 -14.898 1.345 1.00 0.00 C ATOM 0 H LEU A 8 4.172 -14.351 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 8 5.587 -12.459 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.473 -13.615 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.497 -13.060 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 8 5.624 -15.476 -0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.758 -16.749 -0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.689 -15.807 -1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.672 -15.228 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.614 -15.907 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.534 -14.388 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.757 -14.348 1.724 1.00 0.00 H new ATOM 89 N PHE A 9 4.687 -11.530 -2.249 1.00 0.00 N ATOM 90 CA PHE A 9 4.489 -10.259 -3.013 1.00 0.00 C ATOM 91 C PHE A 9 3.473 -9.412 -2.226 1.00 0.00 C ATOM 92 O PHE A 9 3.679 -8.231 -2.039 1.00 0.00 O ATOM 93 CB PHE A 9 3.962 -10.515 -4.444 1.00 0.00 C ATOM 94 CG PHE A 9 4.233 -9.317 -5.344 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.555 -8.983 -5.666 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.174 -8.557 -5.868 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.819 -7.892 -6.503 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.442 -7.468 -6.708 1.00 0.00 C ATOM 99 CZ PHE A 9 4.764 -7.136 -7.023 1.00 0.00 C ATOM 0 H PHE A 9 4.390 -12.388 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 9 5.445 -9.747 -3.119 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.440 -11.402 -4.859 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.891 -10.716 -4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.371 -9.568 -5.268 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.153 -8.812 -5.623 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.839 -7.634 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.628 -6.885 -7.112 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.970 -6.295 -7.668 1.00 0.00 H new ATOM 109 N LEU A 10 2.380 -9.972 -1.778 1.00 0.00 N ATOM 110 CA LEU A 10 1.374 -9.147 -1.039 1.00 0.00 C ATOM 111 C LEU A 10 2.029 -8.469 0.171 1.00 0.00 C ATOM 112 O LEU A 10 1.792 -7.310 0.450 1.00 0.00 O ATOM 113 CB LEU A 10 0.221 -10.061 -0.584 1.00 0.00 C ATOM 114 CG LEU A 10 -0.776 -9.311 0.327 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.269 -8.017 -0.351 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.972 -10.231 0.610 1.00 0.00 C ATOM 0 H LEU A 10 2.140 -10.957 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 10 0.985 -8.367 -1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.304 -10.447 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.627 -10.920 -0.050 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.277 -9.041 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.970 -7.505 0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.419 -7.365 -0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.767 -8.264 -1.288 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.685 -9.714 1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.457 -10.497 -0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.625 -11.136 1.108 1.00 0.00 H new ATOM 128 N GLY A 11 2.829 -9.188 0.904 1.00 0.00 N ATOM 129 CA GLY A 11 3.475 -8.595 2.111 1.00 0.00 C ATOM 130 C GLY A 11 4.209 -7.295 1.760 1.00 0.00 C ATOM 131 O GLY A 11 4.103 -6.318 2.474 1.00 0.00 O ATOM 0 H GLY A 11 3.066 -10.163 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.720 -8.396 2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.178 -9.309 2.539 1.00 0.00 H new ATOM 135 N PHE A 12 4.965 -7.258 0.691 1.00 0.00 N ATOM 136 CA PHE A 12 5.715 -6.007 0.329 1.00 0.00 C ATOM 137 C PHE A 12 4.883 -5.066 -0.554 1.00 0.00 C ATOM 138 O PHE A 12 4.989 -3.860 -0.443 1.00 0.00 O ATOM 139 CB PHE A 12 6.994 -6.370 -0.435 1.00 0.00 C ATOM 140 CG PHE A 12 7.821 -5.121 -0.672 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.778 -4.722 0.272 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.630 -4.359 -1.833 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.541 -3.568 0.054 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.393 -3.206 -2.050 1.00 0.00 C ATOM 145 CZ PHE A 12 9.348 -2.809 -1.107 1.00 0.00 C ATOM 0 H PHE A 12 5.098 -8.040 0.050 1.00 0.00 H new ATOM 0 HA PHE A 12 5.947 -5.495 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.573 -7.099 0.132 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.740 -6.836 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.927 -5.305 1.169 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.893 -4.662 -2.561 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.279 -3.263 0.782 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.245 -2.622 -2.946 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.935 -1.918 -1.274 1.00 0.00 H new ATOM 155 N LEU A 13 4.062 -5.588 -1.426 1.00 0.00 N ATOM 156 CA LEU A 13 3.241 -4.691 -2.300 1.00 0.00 C ATOM 157 C LEU A 13 2.245 -3.912 -1.422 1.00 0.00 C ATOM 158 O LEU A 13 1.707 -2.899 -1.817 1.00 0.00 O ATOM 159 CB LEU A 13 2.499 -5.555 -3.359 1.00 0.00 C ATOM 160 CG LEU A 13 2.371 -4.825 -4.724 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.640 -3.483 -4.549 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.765 -4.597 -5.375 1.00 0.00 C ATOM 0 H LEU A 13 3.923 -6.588 -1.573 1.00 0.00 H new ATOM 0 HA LEU A 13 3.876 -3.975 -2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.034 -6.494 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.505 -5.807 -2.989 1.00 0.00 H new ATOM 0 HG LEU A 13 1.787 -5.461 -5.389 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.559 -2.984 -5.515 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.642 -3.662 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.200 -2.851 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.642 -4.084 -6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.381 -3.988 -4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.251 -5.559 -5.540 1.00 0.00 H new ATOM 174 N GLY A 14 1.997 -4.380 -0.228 1.00 0.00 N ATOM 175 CA GLY A 14 1.038 -3.675 0.673 1.00 0.00 C ATOM 176 C GLY A 14 1.659 -2.372 1.177 1.00 0.00 C ATOM 177 O GLY A 14 0.999 -1.358 1.290 1.00 0.00 O ATOM 0 H GLY A 14 2.418 -5.222 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.112 -3.464 0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.780 -4.315 1.517 1.00 0.00 H new ATOM 181 N ALA A 15 2.924 -2.397 1.494 1.00 0.00 N ATOM 182 CA ALA A 15 3.634 -1.194 2.012 1.00 0.00 C ATOM 183 C ALA A 15 3.506 -0.041 1.013 1.00 0.00 C ATOM 184 O ALA A 15 3.507 1.117 1.379 1.00 0.00 O ATOM 185 CB ALA A 15 5.107 -1.579 2.157 1.00 0.00 C ATOM 0 H ALA A 15 3.512 -3.227 1.413 1.00 0.00 H new ATOM 0 HA ALA A 15 3.211 -0.872 2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.670 -0.726 2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.198 -2.412 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.503 -1.874 1.185 1.00 0.00 H new ATOM 191 N ALA A 16 3.435 -0.354 -0.252 1.00 0.00 N ATOM 192 CA ALA A 16 3.353 0.690 -1.313 1.00 0.00 C ATOM 193 C ALA A 16 2.083 1.533 -1.169 1.00 0.00 C ATOM 194 O ALA A 16 2.138 2.747 -1.177 1.00 0.00 O ATOM 195 CB ALA A 16 3.380 -0.023 -2.665 1.00 0.00 C ATOM 0 H ALA A 16 3.430 -1.312 -0.602 1.00 0.00 H new ATOM 0 HA ALA A 16 4.196 1.376 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.321 0.714 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.307 -0.589 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.531 -0.703 -2.735 1.00 0.00 H new ATOM 201 N GLY A 17 0.940 0.914 -1.060 1.00 0.00 N ATOM 202 CA GLY A 17 -0.321 1.700 -0.941 1.00 0.00 C ATOM 203 C GLY A 17 -0.368 2.479 0.374 1.00 0.00 C ATOM 204 O GLY A 17 -0.854 3.590 0.453 1.00 0.00 O ATOM 0 H GLY A 17 0.824 -0.099 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.401 2.392 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.178 1.028 -0.999 1.00 0.00 H new ATOM 208 N SER A 18 0.096 1.845 1.415 1.00 0.00 N ATOM 209 CA SER A 18 0.066 2.441 2.781 1.00 0.00 C ATOM 210 C SER A 18 1.056 3.598 2.935 1.00 0.00 C ATOM 211 O SER A 18 0.905 4.468 3.769 1.00 0.00 O ATOM 212 CB SER A 18 0.492 1.344 3.753 1.00 0.00 C ATOM 213 OG SER A 18 -0.396 0.239 3.632 1.00 0.00 O ATOM 0 H SER A 18 0.506 0.912 1.374 1.00 0.00 H new ATOM 0 HA SER A 18 -0.936 2.825 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.514 1.030 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.482 1.723 4.775 1.00 0.00 H new ATOM 0 HG SER A 18 -0.090 -0.349 2.911 1.00 0.00 H new ATOM 219 N THR A 19 2.072 3.595 2.113 1.00 0.00 N ATOM 220 CA THR A 19 3.118 4.664 2.146 1.00 0.00 C ATOM 221 C THR A 19 2.694 5.813 1.228 1.00 0.00 C ATOM 222 O THR A 19 2.889 6.974 1.532 1.00 0.00 O ATOM 223 CB THR A 19 4.431 4.050 1.654 1.00 0.00 C ATOM 224 OG1 THR A 19 4.746 2.913 2.446 1.00 0.00 O ATOM 225 CG2 THR A 19 5.555 5.080 1.769 1.00 0.00 C ATOM 0 H THR A 19 2.225 2.879 1.402 1.00 0.00 H new ATOM 0 HA THR A 19 3.245 5.055 3.156 1.00 0.00 H new ATOM 0 HB THR A 19 4.323 3.750 0.612 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.578 2.098 1.929 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.489 4.640 1.418 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.313 5.952 1.161 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.665 5.383 2.810 1.00 0.00 H new ATOM 233 N MET A 20 2.129 5.488 0.095 1.00 0.00 N ATOM 234 CA MET A 20 1.693 6.530 -0.883 1.00 0.00 C ATOM 235 C MET A 20 0.373 7.157 -0.432 1.00 0.00 C ATOM 236 O MET A 20 -0.074 8.147 -0.978 1.00 0.00 O ATOM 237 CB MET A 20 1.516 5.853 -2.246 1.00 0.00 C ATOM 238 CG MET A 20 2.861 5.299 -2.732 1.00 0.00 C ATOM 239 SD MET A 20 3.956 6.670 -3.176 1.00 0.00 S ATOM 240 CE MET A 20 5.514 5.758 -3.071 1.00 0.00 C ATOM 0 H MET A 20 1.948 4.528 -0.199 1.00 0.00 H new ATOM 0 HA MET A 20 2.439 7.322 -0.948 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.787 5.046 -2.169 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.125 6.569 -2.969 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.319 4.692 -1.951 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.708 4.648 -3.593 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.343 6.424 -3.311 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.641 5.371 -2.060 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.498 4.929 -3.778 1.00 0.00 H new