USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 13 THR OG1 : rot 111:sc= 0.605 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0.217 USER MOD Single : A 12 MET CE :methyl 174:sc= 0 (180deg=-0.0302) USER MOD Single : A 19 ASN : amide:sc= -0.0258 K(o=-0.026,f=-2.1!) USER MOD Single : A 25 GLN : amide:sc= -1.74 K(o=-1.7,f=-3.9) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 27 ASN : amide:sc= -1.86! K(o=-1.9!,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.239 -3.532 8.432 1.00 0.00 N ATOM 33 CA ASP A 3 5.067 -2.746 7.475 1.00 0.00 C ATOM 34 C ASP A 3 5.937 -3.707 6.668 1.00 0.00 C ATOM 35 O ASP A 3 6.191 -3.500 5.498 1.00 0.00 O ATOM 36 CB ASP A 3 5.957 -1.769 8.247 1.00 0.00 C ATOM 37 CG ASP A 3 5.080 -0.744 8.969 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.911 -0.651 8.632 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.592 -0.068 9.846 1.00 0.00 O ATOM 0 HA ASP A 3 4.420 -2.182 6.803 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.571 -2.310 8.967 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.639 -1.263 7.563 1.00 0.00 H new ATOM 44 N GLU A 4 6.391 -4.767 7.283 1.00 0.00 N ATOM 45 CA GLU A 4 7.223 -5.757 6.545 1.00 0.00 C ATOM 46 C GLU A 4 6.357 -6.444 5.490 1.00 0.00 C ATOM 47 O GLU A 4 6.723 -6.539 4.335 1.00 0.00 O ATOM 48 CB GLU A 4 7.759 -6.804 7.523 1.00 0.00 C ATOM 49 CG GLU A 4 8.843 -7.637 6.837 1.00 0.00 C ATOM 50 CD GLU A 4 9.305 -8.750 7.778 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.769 -8.835 8.870 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.188 -9.498 7.391 1.00 0.00 O ATOM 0 H GLU A 4 6.221 -4.988 8.264 1.00 0.00 H new ATOM 0 HA GLU A 4 8.060 -5.250 6.065 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.167 -6.315 8.408 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.949 -7.450 7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.456 -8.066 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.687 -7.002 6.566 1.00 0.00 H new ATOM 59 N ASP A 5 5.205 -6.918 5.878 1.00 0.00 N ATOM 60 CA ASP A 5 4.304 -7.584 4.898 1.00 0.00 C ATOM 61 C ASP A 5 3.811 -6.550 3.884 1.00 0.00 C ATOM 62 O ASP A 5 3.751 -6.806 2.698 1.00 0.00 O ATOM 63 CB ASP A 5 3.106 -8.187 5.635 1.00 0.00 C ATOM 64 CG ASP A 5 2.451 -9.256 4.758 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.889 -9.420 3.631 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.521 -9.891 5.228 1.00 0.00 O ATOM 0 H ASP A 5 4.849 -6.872 6.833 1.00 0.00 H new ATOM 0 HA ASP A 5 4.846 -8.375 4.380 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.430 -8.625 6.579 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.384 -7.407 5.876 1.00 0.00 H new ATOM 71 N PHE A 6 3.455 -5.384 4.344 1.00 0.00 N ATOM 72 CA PHE A 6 2.968 -4.326 3.414 1.00 0.00 C ATOM 73 C PHE A 6 4.024 -4.055 2.338 1.00 0.00 C ATOM 74 O PHE A 6 3.775 -4.204 1.159 1.00 0.00 O ATOM 75 CB PHE A 6 2.711 -3.040 4.202 1.00 0.00 C ATOM 76 CG PHE A 6 2.256 -1.952 3.260 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.200 -1.145 2.612 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.889 -1.749 3.034 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.776 -0.136 1.738 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.467 -0.741 2.159 1.00 0.00 C ATOM 81 CZ PHE A 6 1.410 0.067 1.513 1.00 0.00 C ATOM 0 H PHE A 6 3.480 -5.116 5.328 1.00 0.00 H new ATOM 0 HA PHE A 6 2.046 -4.661 2.939 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.953 -3.215 4.965 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.619 -2.731 4.719 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.254 -1.301 2.786 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.161 -2.370 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.504 0.486 1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.587 -0.587 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.083 0.847 0.841 1.00 0.00 H new ATOM 91 N ARG A 7 5.199 -3.652 2.736 1.00 0.00 N ATOM 92 CA ARG A 7 6.264 -3.349 1.740 1.00 0.00 C ATOM 93 C ARG A 7 6.403 -4.511 0.752 1.00 0.00 C ATOM 94 O ARG A 7 6.679 -4.314 -0.415 1.00 0.00 O ATOM 95 CB ARG A 7 7.593 -3.136 2.471 1.00 0.00 C ATOM 96 CG ARG A 7 8.682 -2.774 1.460 1.00 0.00 C ATOM 97 CD ARG A 7 9.976 -2.438 2.201 1.00 0.00 C ATOM 98 NE ARG A 7 10.552 -3.686 2.778 1.00 0.00 N ATOM 99 CZ ARG A 7 11.783 -3.701 3.208 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.514 -2.623 3.139 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.285 -4.798 3.708 1.00 0.00 N ATOM 0 H ARG A 7 5.468 -3.519 3.711 1.00 0.00 H new ATOM 0 HA ARG A 7 5.997 -2.446 1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.490 -2.341 3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.871 -4.040 3.012 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.848 -3.606 0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.365 -1.923 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.690 -1.976 1.519 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.778 -1.715 2.993 1.00 0.00 H new ATOM 0 HE ARG A 7 9.982 -4.530 2.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.123 -1.766 2.748 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.477 -2.637 3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.714 -5.642 3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.248 -4.811 4.045 1.00 0.00 H new ATOM 115 N ALA A 8 6.225 -5.718 1.210 1.00 0.00 N ATOM 116 CA ALA A 8 6.345 -6.891 0.297 1.00 0.00 C ATOM 117 C ALA A 8 5.177 -6.915 -0.694 1.00 0.00 C ATOM 118 O ALA A 8 5.291 -7.435 -1.786 1.00 0.00 O ATOM 119 CB ALA A 8 6.320 -8.176 1.127 1.00 0.00 C ATOM 0 H ALA A 8 6.001 -5.945 2.179 1.00 0.00 H new ATOM 0 HA ALA A 8 7.281 -6.816 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.407 -9.038 0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.153 -8.172 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.381 -8.235 1.678 1.00 0.00 H new ATOM 125 N VAL A 9 4.047 -6.383 -0.317 1.00 0.00 N ATOM 126 CA VAL A 9 2.869 -6.406 -1.234 1.00 0.00 C ATOM 127 C VAL A 9 3.015 -5.366 -2.351 1.00 0.00 C ATOM 128 O VAL A 9 2.809 -5.664 -3.511 1.00 0.00 O ATOM 129 CB VAL A 9 1.597 -6.110 -0.437 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.416 -5.976 -1.399 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.329 -7.256 0.541 1.00 0.00 C ATOM 0 H VAL A 9 3.887 -5.934 0.585 1.00 0.00 H new ATOM 0 HA VAL A 9 2.810 -7.395 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 9 1.723 -5.181 0.119 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.492 -5.765 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.606 -5.161 -2.097 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.290 -6.906 -1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.423 -7.045 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.202 -8.186 -0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.171 -7.355 1.226 1.00 0.00 H new ATOM 161 N GLY A 11 5.824 -3.247 -2.566 1.00 0.00 N ATOM 162 CA GLY A 11 7.270 -3.033 -2.856 1.00 0.00 C ATOM 163 C GLY A 11 7.707 -1.664 -2.332 1.00 0.00 C ATOM 164 O GLY A 11 8.756 -1.163 -2.682 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.864 -3.818 -2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.448 -3.095 -3.930 1.00 0.00 H new ATOM 168 N MET A 12 6.913 -1.056 -1.494 1.00 0.00 N ATOM 169 CA MET A 12 7.291 0.276 -0.947 1.00 0.00 C ATOM 170 C MET A 12 6.674 0.450 0.443 1.00 0.00 C ATOM 171 O MET A 12 5.696 -0.186 0.782 1.00 0.00 O ATOM 172 CB MET A 12 6.776 1.378 -1.876 1.00 0.00 C ATOM 173 CG MET A 12 5.341 1.057 -2.303 1.00 0.00 C ATOM 174 SD MET A 12 4.729 2.364 -3.395 1.00 0.00 S ATOM 175 CE MET A 12 5.435 1.725 -4.933 1.00 0.00 C ATOM 0 H MET A 12 6.020 -1.424 -1.165 1.00 0.00 H new ATOM 0 HA MET A 12 8.377 0.343 -0.875 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.808 2.342 -1.367 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.418 1.459 -2.753 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.309 0.096 -2.816 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.700 0.972 -1.426 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.088 2.330 -5.771 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.523 1.768 -4.880 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.120 0.691 -5.076 1.00 0.00 H new ATOM 185 N THR A 13 7.240 1.304 1.251 1.00 0.00 N ATOM 186 CA THR A 13 6.693 1.512 2.622 1.00 0.00 C ATOM 187 C THR A 13 5.357 2.251 2.534 1.00 0.00 C ATOM 188 O THR A 13 5.094 2.967 1.588 1.00 0.00 O ATOM 189 CB THR A 13 7.679 2.346 3.441 1.00 0.00 C ATOM 190 OG1 THR A 13 8.184 3.402 2.636 1.00 0.00 O ATOM 191 CG2 THR A 13 8.835 1.463 3.913 1.00 0.00 C ATOM 0 H THR A 13 8.059 1.867 1.021 1.00 0.00 H new ATOM 0 HA THR A 13 6.543 0.545 3.102 1.00 0.00 H new ATOM 0 HB THR A 13 7.168 2.761 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.839 4.258 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.535 2.061 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.446 0.654 4.532 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.349 1.043 3.048 1.00 0.00 H new ATOM 199 N ARG A 14 4.512 2.087 3.515 1.00 0.00 N ATOM 200 CA ARG A 14 3.196 2.787 3.491 1.00 0.00 C ATOM 201 C ARG A 14 3.422 4.292 3.317 1.00 0.00 C ATOM 202 O ARG A 14 2.593 4.993 2.774 1.00 0.00 O ATOM 203 CB ARG A 14 2.450 2.530 4.803 1.00 0.00 C ATOM 204 CG ARG A 14 2.160 1.033 4.946 1.00 0.00 C ATOM 205 CD ARG A 14 1.109 0.822 6.042 1.00 0.00 C ATOM 206 NE ARG A 14 -0.216 1.284 5.539 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.313 0.967 6.178 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.257 0.218 7.247 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.466 1.403 5.749 1.00 0.00 N ATOM 0 H ARG A 14 4.676 1.499 4.332 1.00 0.00 H new ATOM 0 HA ARG A 14 2.601 2.409 2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.047 2.877 5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.518 3.094 4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.801 0.629 4.000 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.075 0.496 5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.060 -0.231 6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.385 1.375 6.940 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.268 1.850 4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.357 -0.121 7.585 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.114 -0.028 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.511 1.990 4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.322 1.156 6.246 1.00 0.00 H new ATOM 223 N SER A 15 4.540 4.796 3.771 1.00 0.00 N ATOM 224 CA SER A 15 4.797 6.259 3.642 1.00 0.00 C ATOM 225 C SER A 15 4.855 6.623 2.159 1.00 0.00 C ATOM 226 O SER A 15 4.246 7.578 1.718 1.00 0.00 O ATOM 227 CB SER A 15 6.126 6.613 4.309 1.00 0.00 C ATOM 228 OG SER A 15 7.192 6.037 3.566 1.00 0.00 O ATOM 0 H SER A 15 5.281 4.261 4.223 1.00 0.00 H new ATOM 0 HA SER A 15 3.997 6.816 4.129 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.245 7.695 4.358 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.141 6.244 5.335 1.00 0.00 H new ATOM 0 HG SER A 15 8.046 6.263 3.990 1.00 0.00 H new ATOM 234 N ALA A 16 5.577 5.862 1.384 1.00 0.00 N ATOM 235 CA ALA A 16 5.679 6.163 -0.071 1.00 0.00 C ATOM 236 C ALA A 16 4.364 5.781 -0.752 1.00 0.00 C ATOM 237 O ALA A 16 3.850 6.502 -1.583 1.00 0.00 O ATOM 238 CB ALA A 16 6.823 5.354 -0.680 1.00 0.00 C ATOM 0 H ALA A 16 6.101 5.044 1.696 1.00 0.00 H new ATOM 0 HA ALA A 16 5.873 7.226 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.898 5.574 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.759 5.620 -0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.630 4.290 -0.542 1.00 0.00 H new ATOM 244 N PHE A 17 3.812 4.651 -0.400 1.00 0.00 N ATOM 245 CA PHE A 17 2.527 4.223 -1.022 1.00 0.00 C ATOM 246 C PHE A 17 1.459 5.283 -0.749 1.00 0.00 C ATOM 247 O PHE A 17 0.645 5.591 -1.596 1.00 0.00 O ATOM 248 CB PHE A 17 2.087 2.885 -0.421 1.00 0.00 C ATOM 249 CG PHE A 17 0.942 2.322 -1.229 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.185 1.751 -2.484 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.362 2.369 -0.722 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.124 1.230 -3.234 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.424 1.848 -1.471 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.180 1.277 -2.726 1.00 0.00 C ATOM 0 H PHE A 17 4.196 4.006 0.291 1.00 0.00 H new ATOM 0 HA PHE A 17 2.661 4.107 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.922 2.184 -0.416 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.781 3.023 0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.192 1.712 -2.874 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.549 2.807 0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.311 0.792 -4.203 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.430 1.886 -1.081 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.998 0.872 -3.303 1.00 0.00 H new ATOM 264 N ALA A 18 1.459 5.848 0.428 1.00 0.00 N ATOM 265 CA ALA A 18 0.449 6.895 0.750 1.00 0.00 C ATOM 266 C ALA A 18 0.565 8.037 -0.262 1.00 0.00 C ATOM 267 O ALA A 18 -0.320 8.859 -0.391 1.00 0.00 O ATOM 268 CB ALA A 18 0.708 7.435 2.158 1.00 0.00 C ATOM 0 H ALA A 18 2.114 5.630 1.179 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.552 6.465 0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.030 8.201 2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.631 6.622 2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.707 7.867 2.204 1.00 0.00 H new ATOM 274 N ASN A 19 1.656 8.098 -0.975 1.00 0.00 N ATOM 275 CA ASN A 19 1.842 9.188 -1.975 1.00 0.00 C ATOM 276 C ASN A 19 0.770 9.092 -3.069 1.00 0.00 C ATOM 277 O ASN A 19 0.335 10.090 -3.610 1.00 0.00 O ATOM 278 CB ASN A 19 3.227 9.054 -2.614 1.00 0.00 C ATOM 279 CG ASN A 19 3.556 10.328 -3.393 1.00 0.00 C ATOM 280 OD1 ASN A 19 2.864 11.320 -3.278 1.00 0.00 O ATOM 281 ND2 ASN A 19 4.590 10.345 -4.187 1.00 0.00 N ATOM 0 H ASN A 19 2.430 7.437 -0.908 1.00 0.00 H new ATOM 0 HA ASN A 19 1.753 10.151 -1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.979 8.882 -1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.250 8.192 -3.280 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.817 11.190 -4.711 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.172 9.513 -4.285 1.00 0.00 H new ATOM 288 N LEU A 20 0.349 7.902 -3.406 1.00 0.00 N ATOM 289 CA LEU A 20 -0.689 7.743 -4.472 1.00 0.00 C ATOM 290 C LEU A 20 -2.008 8.382 -4.020 1.00 0.00 C ATOM 291 O LEU A 20 -2.287 8.463 -2.843 1.00 0.00 O ATOM 292 CB LEU A 20 -0.922 6.253 -4.730 1.00 0.00 C ATOM 293 CG LEU A 20 0.397 5.583 -5.120 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.189 4.070 -5.205 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.857 6.111 -6.481 1.00 0.00 C ATOM 0 H LEU A 20 0.678 7.031 -2.990 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.343 8.233 -5.382 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.331 5.780 -3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.656 6.122 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 20 1.155 5.807 -4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.127 3.589 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.139 3.693 -4.236 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.569 3.849 -5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.797 5.633 -6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.100 5.887 -7.233 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.002 7.190 -6.423 1.00 0.00 H new ATOM 307 N PRO A 21 -2.817 8.826 -4.950 1.00 0.00 N ATOM 308 CA PRO A 21 -4.133 9.455 -4.633 1.00 0.00 C ATOM 309 C PRO A 21 -4.908 8.668 -3.570 1.00 0.00 C ATOM 310 O PRO A 21 -4.983 7.456 -3.610 1.00 0.00 O ATOM 311 CB PRO A 21 -4.860 9.442 -5.977 1.00 0.00 C ATOM 312 CG PRO A 21 -3.770 9.584 -6.984 1.00 0.00 C ATOM 313 CD PRO A 21 -2.580 8.792 -6.426 1.00 0.00 C ATOM 0 HA PRO A 21 -4.027 10.454 -4.211 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.416 8.515 -6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.578 10.259 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.080 9.193 -7.953 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.508 10.632 -7.132 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.559 7.771 -6.808 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.628 9.252 -6.693 1.00 0.00 H new ATOM 321 N LEU A 22 -5.468 9.356 -2.615 1.00 0.00 N ATOM 322 CA LEU A 22 -6.226 8.671 -1.526 1.00 0.00 C ATOM 323 C LEU A 22 -7.286 7.728 -2.109 1.00 0.00 C ATOM 324 O LEU A 22 -7.418 6.597 -1.685 1.00 0.00 O ATOM 325 CB LEU A 22 -6.911 9.730 -0.658 1.00 0.00 C ATOM 326 CG LEU A 22 -5.864 10.686 -0.086 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.554 11.748 0.771 1.00 0.00 C ATOM 328 CD2 LEU A 22 -4.878 9.896 0.780 1.00 0.00 C ATOM 0 H LEU A 22 -5.434 10.373 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.531 8.081 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.638 10.285 -1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.460 9.250 0.152 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.329 11.171 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.807 12.429 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.260 12.308 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.088 11.265 1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.130 10.574 1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.416 9.413 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.386 9.138 0.171 1.00 0.00 H new ATOM 340 N TRP A 23 -8.055 8.184 -3.057 1.00 0.00 N ATOM 341 CA TRP A 23 -9.104 7.306 -3.654 1.00 0.00 C ATOM 342 C TRP A 23 -8.461 6.117 -4.377 1.00 0.00 C ATOM 343 O TRP A 23 -8.987 5.021 -4.374 1.00 0.00 O ATOM 344 CB TRP A 23 -9.936 8.118 -4.649 1.00 0.00 C ATOM 345 CG TRP A 23 -9.112 8.421 -5.859 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.475 9.592 -6.092 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.827 7.564 -7.002 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.816 9.508 -7.305 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.003 8.278 -7.904 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.198 6.251 -7.339 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.563 7.707 -9.099 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.759 5.674 -8.541 1.00 0.00 C ATOM 353 CH2 TRP A 23 -7.942 6.401 -9.420 1.00 0.00 C ATOM 0 H TRP A 23 -8.004 9.126 -3.445 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.743 6.927 -2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.828 7.560 -4.934 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.274 9.045 -4.185 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.480 10.451 -5.438 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.260 10.262 -7.708 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.825 5.682 -6.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.934 8.271 -9.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.052 4.665 -8.791 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.607 5.952 -10.343 1.00 0.00 H new ATOM 364 N ARG A 24 -7.339 6.324 -5.010 1.00 0.00 N ATOM 365 CA ARG A 24 -6.672 5.204 -5.738 1.00 0.00 C ATOM 366 C ARG A 24 -6.149 4.154 -4.753 1.00 0.00 C ATOM 367 O ARG A 24 -6.328 2.969 -4.950 1.00 0.00 O ATOM 368 CB ARG A 24 -5.499 5.752 -6.551 1.00 0.00 C ATOM 369 CG ARG A 24 -4.865 4.615 -7.353 1.00 0.00 C ATOM 370 CD ARG A 24 -3.749 5.172 -8.239 1.00 0.00 C ATOM 371 NE ARG A 24 -2.444 4.586 -7.824 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.416 4.657 -8.624 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.542 5.211 -9.799 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.265 4.167 -8.253 1.00 0.00 N ATOM 0 H ARG A 24 -6.854 7.220 -5.055 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.402 4.737 -6.399 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.843 6.538 -7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.760 6.201 -5.887 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.464 3.860 -6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.620 4.125 -7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.949 4.937 -9.284 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.714 6.258 -8.158 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.354 4.130 -6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.444 5.588 -10.091 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.739 5.267 -10.425 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.169 3.728 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.539 4.223 -8.879 1.00 0.00 H new ATOM 388 N GLN A 25 -5.489 4.569 -3.707 1.00 0.00 N ATOM 389 CA GLN A 25 -4.956 3.577 -2.727 1.00 0.00 C ATOM 390 C GLN A 25 -6.063 2.598 -2.325 1.00 0.00 C ATOM 391 O GLN A 25 -5.859 1.401 -2.294 1.00 0.00 O ATOM 392 CB GLN A 25 -4.426 4.303 -1.491 1.00 0.00 C ATOM 393 CG GLN A 25 -3.230 5.176 -1.890 1.00 0.00 C ATOM 394 CD GLN A 25 -2.747 5.962 -0.669 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.837 5.490 0.448 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.238 7.152 -0.839 1.00 0.00 N ATOM 0 H GLN A 25 -5.296 5.546 -3.488 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.140 3.020 -3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.211 4.920 -1.053 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.126 3.581 -0.731 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.424 4.553 -2.278 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.516 5.861 -2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.164 7.546 -1.777 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.915 7.688 -0.034 1.00 0.00 H new ATOM 405 N GLN A 26 -7.239 3.086 -2.026 1.00 0.00 N ATOM 406 CA GLN A 26 -8.351 2.156 -1.670 1.00 0.00 C ATOM 407 C GLN A 26 -8.632 1.254 -2.871 1.00 0.00 C ATOM 408 O GLN A 26 -8.913 0.080 -2.734 1.00 0.00 O ATOM 409 CB GLN A 26 -9.612 2.953 -1.327 1.00 0.00 C ATOM 410 CG GLN A 26 -9.362 3.798 -0.077 1.00 0.00 C ATOM 411 CD GLN A 26 -10.611 4.626 0.240 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.430 4.867 -0.623 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.790 5.074 1.453 1.00 0.00 N ATOM 0 H GLN A 26 -7.476 4.078 -2.013 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.067 1.558 -0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.887 3.596 -2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.448 2.275 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.116 3.154 0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.507 4.456 -0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.102 4.872 2.178 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.618 5.626 1.676 1.00 0.00 H new ATOM 422 N ASN A 27 -8.548 1.799 -4.054 1.00 0.00 N ATOM 423 CA ASN A 27 -8.788 0.987 -5.279 1.00 0.00 C ATOM 424 C ASN A 27 -7.742 -0.129 -5.364 1.00 0.00 C ATOM 425 O ASN A 27 -8.068 -1.285 -5.546 1.00 0.00 O ATOM 426 CB ASN A 27 -8.669 1.890 -6.510 1.00 0.00 C ATOM 427 CG ASN A 27 -9.235 1.170 -7.736 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.343 1.750 -8.798 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.602 -0.078 -7.634 1.00 0.00 N ATOM 0 H ASN A 27 -8.322 2.779 -4.225 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.785 0.547 -5.239 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.209 2.822 -6.343 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.625 2.153 -6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.980 -0.567 -8.446 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.511 -0.565 -6.742 1.00 0.00 H new ATOM 436 N LEU A 28 -6.488 0.210 -5.238 1.00 0.00 N ATOM 437 CA LEU A 28 -5.419 -0.827 -5.301 1.00 0.00 C ATOM 438 C LEU A 28 -5.412 -1.662 -4.017 1.00 0.00 C ATOM 439 O LEU A 28 -5.064 -2.826 -4.026 1.00 0.00 O ATOM 440 CB LEU A 28 -4.055 -0.146 -5.445 1.00 0.00 C ATOM 441 CG LEU A 28 -4.062 0.797 -6.649 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.663 1.387 -6.834 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.455 0.017 -7.907 1.00 0.00 C ATOM 0 H LEU A 28 -6.157 1.164 -5.094 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.613 -1.474 -6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.821 0.412 -4.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.276 -0.898 -5.567 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.780 1.599 -6.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.662 2.060 -7.691 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.380 1.940 -5.938 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.948 0.582 -7.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.460 0.689 -8.765 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.736 -0.784 -8.078 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.449 -0.410 -7.775 1.00 0.00 H new ATOM 455 N ARG A 29 -5.767 -1.076 -2.906 1.00 0.00 N ATOM 456 CA ARG A 29 -5.768 -1.846 -1.629 1.00 0.00 C ATOM 457 C ARG A 29 -7.032 -2.703 -1.517 1.00 0.00 C ATOM 458 O ARG A 29 -6.964 -3.876 -1.208 1.00 0.00 O ATOM 459 CB ARG A 29 -5.692 -0.873 -0.450 1.00 0.00 C ATOM 460 CG ARG A 29 -4.285 -0.271 -0.383 1.00 0.00 C ATOM 461 CD ARG A 29 -4.176 0.651 0.833 1.00 0.00 C ATOM 462 NE ARG A 29 -5.105 1.802 0.662 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.402 2.562 1.680 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.887 2.315 2.854 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.216 3.569 1.524 1.00 0.00 N ATOM 0 H ARG A 29 -6.055 -0.101 -2.827 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.902 -2.508 -1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.433 -0.083 -0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.923 -1.392 0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.542 -1.066 -0.317 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.074 0.287 -1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.421 0.103 1.743 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.152 1.008 0.942 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.510 1.997 -0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.251 1.527 2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.120 2.910 3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.619 3.761 0.607 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.449 4.164 2.319 1.00 0.00 H new ATOM 479 N ARG A 30 -8.185 -2.143 -1.765 1.00 0.00 N ATOM 480 CA ARG A 30 -9.430 -2.959 -1.669 1.00 0.00 C ATOM 481 C ARG A 30 -9.333 -4.132 -2.647 1.00 0.00 C ATOM 482 O ARG A 30 -9.656 -5.256 -2.317 1.00 0.00 O ATOM 483 CB ARG A 30 -10.648 -2.095 -2.008 1.00 0.00 C ATOM 484 CG ARG A 30 -11.927 -2.889 -1.731 1.00 0.00 C ATOM 485 CD ARG A 30 -13.143 -1.980 -1.910 1.00 0.00 C ATOM 486 NE ARG A 30 -13.127 -0.922 -0.862 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.881 0.135 -0.987 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.648 0.271 -2.035 1.00 0.00 N ATOM 489 NH2 ARG A 30 -13.869 1.056 -0.063 1.00 0.00 N ATOM 0 H ARG A 30 -8.319 -1.166 -2.027 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.543 -3.338 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.637 -1.182 -1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.614 -1.793 -3.055 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.993 -3.740 -2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.906 -3.290 -0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.129 -1.526 -2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.061 -2.564 -1.839 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.525 -1.024 -0.045 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.658 -0.450 -2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.237 1.098 -2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.270 0.949 0.756 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.458 1.883 -0.160 1.00 0.00 H new ATOM 503 N GLU A 31 -8.879 -3.882 -3.845 1.00 0.00 N ATOM 504 CA GLU A 31 -8.724 -4.989 -4.830 1.00 0.00 C ATOM 505 C GLU A 31 -7.698 -5.992 -4.298 1.00 0.00 C ATOM 506 O GLU A 31 -7.630 -7.122 -4.740 1.00 0.00 O ATOM 507 CB GLU A 31 -8.220 -4.422 -6.162 1.00 0.00 C ATOM 508 CG GLU A 31 -8.307 -5.492 -7.249 1.00 0.00 C ATOM 509 CD GLU A 31 -7.732 -4.939 -8.554 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.285 -3.803 -8.548 1.00 0.00 O ATOM 511 OE2 GLU A 31 -7.746 -5.660 -9.538 1.00 0.00 O ATOM 0 H GLU A 31 -8.609 -2.959 -4.184 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.685 -5.480 -4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.815 -3.554 -6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.190 -4.082 -6.056 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.756 -6.381 -6.944 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.344 -5.794 -7.395 1.00 0.00 H new ATOM 518 N ARG A 32 -6.887 -5.576 -3.363 1.00 0.00 N ATOM 519 CA ARG A 32 -5.849 -6.491 -2.809 1.00 0.00 C ATOM 520 C ARG A 32 -6.411 -7.286 -1.626 1.00 0.00 C ATOM 521 O ARG A 32 -5.895 -8.328 -1.273 1.00 0.00 O ATOM 522 CB ARG A 32 -4.649 -5.664 -2.345 1.00 0.00 C ATOM 523 CG ARG A 32 -3.432 -6.576 -2.188 1.00 0.00 C ATOM 524 CD ARG A 32 -2.669 -6.637 -3.512 1.00 0.00 C ATOM 525 NE ARG A 32 -1.703 -7.772 -3.473 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.146 -8.192 -4.575 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.442 -7.626 -5.713 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.294 -9.180 -4.541 1.00 0.00 N ATOM 0 H ARG A 32 -6.899 -4.640 -2.958 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.542 -7.192 -3.585 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.436 -4.876 -3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.875 -5.175 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.782 -6.200 -1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.749 -7.576 -1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.365 -6.766 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.140 -5.700 -3.683 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.478 -8.220 -2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.109 -6.855 -5.741 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.006 -7.955 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.063 -9.624 -3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.141 -9.508 -5.403 1.00 0.00 H new ATOM 542 N GLY A 33 -7.459 -6.815 -1.008 1.00 0.00 N ATOM 543 CA GLY A 33 -8.029 -7.557 0.155 1.00 0.00 C ATOM 544 C GLY A 33 -7.412 -7.039 1.458 1.00 0.00 C ATOM 545 O GLY A 33 -7.765 -7.473 2.537 1.00 0.00 O ATOM 0 H GLY A 33 -7.944 -5.953 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.112 -7.433 0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.832 -8.624 0.048 1.00 0.00 H new