USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 18 SER OG : rot -27:sc= 0.542 USER MOD Set 1.2: A 19 THR OG1 : rot 73:sc= 1.1 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 117:sc= 1.11 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -92:sc=9.82e-05 USER MOD Single : A 30 GLN : amide:sc= -0.0868 K(o=-0.087,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 1.199 -18.647 3.558 1.00 0.00 N ATOM 2 CA ALA A 2 1.773 -19.954 3.132 1.00 0.00 C ATOM 3 C ALA A 2 0.870 -20.587 2.070 1.00 0.00 C ATOM 4 O ALA A 2 -0.082 -19.985 1.614 1.00 0.00 O ATOM 5 CB ALA A 2 1.873 -20.884 4.346 1.00 0.00 C ATOM 0 HA ALA A 2 2.767 -19.798 2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.293 -21.841 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.518 -20.431 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.880 -21.042 4.766 1.00 0.00 H new ATOM 11 N VAL A 3 1.161 -21.798 1.672 1.00 0.00 N ATOM 12 CA VAL A 3 0.323 -22.475 0.638 1.00 0.00 C ATOM 13 C VAL A 3 0.272 -21.595 -0.619 1.00 0.00 C ATOM 14 O VAL A 3 -0.543 -21.776 -1.499 1.00 0.00 O ATOM 15 CB VAL A 3 -1.093 -22.712 1.205 1.00 0.00 C ATOM 16 CG1 VAL A 3 -1.853 -23.748 0.354 1.00 0.00 C ATOM 17 CG2 VAL A 3 -0.978 -23.232 2.646 1.00 0.00 C ATOM 0 H VAL A 3 1.946 -22.349 2.020 1.00 0.00 H new ATOM 0 HA VAL A 3 0.753 -23.440 0.372 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.641 -21.770 1.185 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.849 -23.901 0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.940 -23.385 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.309 -24.692 0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.975 -23.401 3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.420 -24.168 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.457 -22.496 3.258 1.00 0.00 H new ATOM 27 N GLY A 4 1.169 -20.658 -0.708 1.00 0.00 N ATOM 28 CA GLY A 4 1.222 -19.770 -1.901 1.00 0.00 C ATOM 29 C GLY A 4 2.271 -18.672 -1.726 1.00 0.00 C ATOM 30 O GLY A 4 2.272 -17.937 -0.759 1.00 0.00 O ATOM 0 H GLY A 4 1.876 -20.466 0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.454 -20.361 -2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.243 -19.319 -2.066 1.00 0.00 H new ATOM 34 N ILE A 5 3.150 -18.549 -2.680 1.00 0.00 N ATOM 35 CA ILE A 5 4.200 -17.495 -2.625 1.00 0.00 C ATOM 36 C ILE A 5 3.525 -16.127 -2.763 1.00 0.00 C ATOM 37 O ILE A 5 4.082 -15.105 -2.412 1.00 0.00 O ATOM 38 CB ILE A 5 5.203 -17.762 -3.756 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.870 -19.132 -3.536 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.271 -16.662 -3.769 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.676 -19.524 -4.779 1.00 0.00 C ATOM 0 H ILE A 5 3.186 -19.143 -3.508 1.00 0.00 H new ATOM 0 HA ILE A 5 4.740 -17.507 -1.678 1.00 0.00 H new ATOM 0 HB ILE A 5 4.680 -17.764 -4.712 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.524 -19.092 -2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.111 -19.887 -3.331 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.982 -16.854 -4.573 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.795 -15.695 -3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.797 -16.654 -2.814 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.146 -20.494 -4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.011 -19.582 -5.641 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.446 -18.775 -4.965 1.00 0.00 H new ATOM 53 N GLY A 6 2.317 -16.117 -3.273 1.00 0.00 N ATOM 54 CA GLY A 6 1.572 -14.823 -3.439 1.00 0.00 C ATOM 55 C GLY A 6 1.654 -14.033 -2.126 1.00 0.00 C ATOM 56 O GLY A 6 1.556 -12.822 -2.097 1.00 0.00 O ATOM 0 H GLY A 6 1.812 -16.948 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.001 -14.243 -4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.531 -15.017 -3.698 1.00 0.00 H new ATOM 60 N ALA A 7 1.819 -14.738 -1.042 1.00 0.00 N ATOM 61 CA ALA A 7 1.900 -14.110 0.310 1.00 0.00 C ATOM 62 C ALA A 7 3.113 -13.181 0.426 1.00 0.00 C ATOM 63 O ALA A 7 3.088 -12.196 1.137 1.00 0.00 O ATOM 64 CB ALA A 7 2.101 -15.240 1.319 1.00 0.00 C ATOM 0 H ALA A 7 1.904 -15.754 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 7 0.993 -13.532 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.166 -14.823 2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.259 -15.930 1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.022 -15.774 1.088 1.00 0.00 H new ATOM 70 N LEU A 8 4.181 -13.495 -0.258 1.00 0.00 N ATOM 71 CA LEU A 8 5.410 -12.644 -0.181 1.00 0.00 C ATOM 72 C LEU A 8 5.242 -11.372 -1.018 1.00 0.00 C ATOM 73 O LEU A 8 5.547 -10.287 -0.555 1.00 0.00 O ATOM 74 CB LEU A 8 6.632 -13.438 -0.683 1.00 0.00 C ATOM 75 CG LEU A 8 6.658 -14.859 -0.078 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.017 -15.517 -0.377 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.444 -14.804 1.451 1.00 0.00 C ATOM 0 H LEU A 8 4.258 -14.307 -0.870 1.00 0.00 H new ATOM 0 HA LEU A 8 5.565 -12.359 0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.606 -13.503 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.547 -12.909 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 8 5.853 -15.443 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.037 -16.520 0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.162 -15.578 -1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.815 -14.920 0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.466 -15.815 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.237 -14.212 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.479 -14.347 1.667 1.00 0.00 H new ATOM 89 N PHE A 9 4.727 -11.469 -2.223 1.00 0.00 N ATOM 90 CA PHE A 9 4.533 -10.201 -2.995 1.00 0.00 C ATOM 91 C PHE A 9 3.488 -9.367 -2.235 1.00 0.00 C ATOM 92 O PHE A 9 3.656 -8.172 -2.083 1.00 0.00 O ATOM 93 CB PHE A 9 4.048 -10.458 -4.442 1.00 0.00 C ATOM 94 CG PHE A 9 4.318 -9.245 -5.323 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.641 -8.871 -5.597 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.258 -8.501 -5.869 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.905 -7.763 -6.411 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.526 -7.392 -6.682 1.00 0.00 C ATOM 99 CZ PHE A 9 4.848 -7.025 -6.953 1.00 0.00 C ATOM 0 H PHE A 9 4.444 -12.331 -2.688 1.00 0.00 H new ATOM 0 HA PHE A 9 5.487 -9.681 -3.078 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.556 -11.331 -4.851 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.981 -10.682 -4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.459 -9.439 -5.179 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.237 -8.784 -5.662 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.925 -7.478 -6.620 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.711 -6.820 -7.100 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.053 -6.171 -7.581 1.00 0.00 H new ATOM 109 N LEU A 10 2.412 -9.947 -1.768 1.00 0.00 N ATOM 110 CA LEU A 10 1.386 -9.134 -1.047 1.00 0.00 C ATOM 111 C LEU A 10 2.028 -8.436 0.160 1.00 0.00 C ATOM 112 O LEU A 10 1.780 -7.277 0.425 1.00 0.00 O ATOM 113 CB LEU A 10 0.248 -10.064 -0.586 1.00 0.00 C ATOM 114 CG LEU A 10 -0.763 -9.322 0.316 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.272 -8.041 -0.371 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.946 -10.259 0.602 1.00 0.00 C ATOM 0 H LEU A 10 2.200 -10.941 -1.854 1.00 0.00 H new ATOM 0 HA LEU A 10 0.983 -8.370 -1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.268 -10.467 -1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.667 -10.911 -0.043 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.271 -9.037 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.983 -7.535 0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.431 -7.378 -0.574 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.763 -8.302 -1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.669 -9.749 1.238 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.423 -10.539 -0.337 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.586 -11.155 1.108 1.00 0.00 H new ATOM 128 N GLY A 11 2.837 -9.141 0.902 1.00 0.00 N ATOM 129 CA GLY A 11 3.478 -8.535 2.105 1.00 0.00 C ATOM 130 C GLY A 11 4.194 -7.228 1.741 1.00 0.00 C ATOM 131 O GLY A 11 4.063 -6.241 2.439 1.00 0.00 O ATOM 0 H GLY A 11 3.083 -10.115 0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.722 -8.341 2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.191 -9.238 2.535 1.00 0.00 H new ATOM 135 N PHE A 12 4.957 -7.194 0.679 1.00 0.00 N ATOM 136 CA PHE A 12 5.682 -5.936 0.299 1.00 0.00 C ATOM 137 C PHE A 12 4.819 -5.041 -0.597 1.00 0.00 C ATOM 138 O PHE A 12 4.892 -3.830 -0.524 1.00 0.00 O ATOM 139 CB PHE A 12 6.963 -6.287 -0.466 1.00 0.00 C ATOM 140 CG PHE A 12 7.754 -5.021 -0.744 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.511 -4.284 -1.912 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.727 -4.585 0.166 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.238 -3.117 -2.169 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.455 -3.416 -0.092 1.00 0.00 C ATOM 145 CZ PHE A 12 9.209 -2.682 -1.259 1.00 0.00 C ATOM 0 H PHE A 12 5.112 -7.985 0.054 1.00 0.00 H new ATOM 0 HA PHE A 12 5.915 -5.401 1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.566 -6.984 0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.714 -6.785 -1.403 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.761 -4.618 -2.614 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.916 -5.151 1.067 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.050 -2.551 -3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.205 -3.081 0.609 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.769 -1.780 -1.457 1.00 0.00 H new ATOM 155 N LEU A 13 3.998 -5.615 -1.432 1.00 0.00 N ATOM 156 CA LEU A 13 3.131 -4.779 -2.315 1.00 0.00 C ATOM 157 C LEU A 13 2.169 -3.968 -1.437 1.00 0.00 C ATOM 158 O LEU A 13 1.643 -2.949 -1.842 1.00 0.00 O ATOM 159 CB LEU A 13 2.335 -5.702 -3.252 1.00 0.00 C ATOM 160 CG LEU A 13 1.539 -4.890 -4.306 1.00 0.00 C ATOM 161 CD1 LEU A 13 2.485 -4.253 -5.351 1.00 0.00 C ATOM 162 CD2 LEU A 13 0.544 -5.829 -5.012 1.00 0.00 C ATOM 0 H LEU A 13 3.889 -6.623 -1.542 1.00 0.00 H new ATOM 0 HA LEU A 13 3.739 -4.099 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.017 -6.386 -3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.648 -6.312 -2.666 1.00 0.00 H new ATOM 0 HG LEU A 13 1.006 -4.086 -3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.899 -3.690 -6.077 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.182 -3.582 -4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.041 -5.037 -5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.021 -5.267 -5.756 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.090 -6.635 -5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.142 -6.251 -4.277 1.00 0.00 H new ATOM 174 N GLY A 14 1.928 -4.420 -0.235 1.00 0.00 N ATOM 175 CA GLY A 14 0.992 -3.696 0.673 1.00 0.00 C ATOM 176 C GLY A 14 1.627 -2.399 1.180 1.00 0.00 C ATOM 177 O GLY A 14 0.975 -1.380 1.292 1.00 0.00 O ATOM 0 H GLY A 14 2.342 -5.265 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.066 -3.471 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.731 -4.333 1.518 1.00 0.00 H new ATOM 181 N ALA A 15 2.892 -2.429 1.505 1.00 0.00 N ATOM 182 CA ALA A 15 3.604 -1.229 2.030 1.00 0.00 C ATOM 183 C ALA A 15 3.487 -0.073 1.031 1.00 0.00 C ATOM 184 O ALA A 15 3.477 1.085 1.400 1.00 0.00 O ATOM 185 CB ALA A 15 5.075 -1.615 2.186 1.00 0.00 C ATOM 0 H ALA A 15 3.477 -3.261 1.425 1.00 0.00 H new ATOM 0 HA ALA A 15 3.174 -0.910 2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.636 -0.763 2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.160 -2.449 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.479 -1.909 1.217 1.00 0.00 H new ATOM 191 N ALA A 16 3.440 -0.384 -0.234 1.00 0.00 N ATOM 192 CA ALA A 16 3.373 0.663 -1.293 1.00 0.00 C ATOM 193 C ALA A 16 2.102 1.504 -1.160 1.00 0.00 C ATOM 194 O ALA A 16 2.153 2.718 -1.179 1.00 0.00 O ATOM 195 CB ALA A 16 3.416 -0.051 -2.645 1.00 0.00 C ATOM 0 H ALA A 16 3.445 -1.341 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 16 4.214 1.350 -1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.369 0.686 -3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.343 -0.618 -2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.567 -0.730 -2.725 1.00 0.00 H new ATOM 201 N GLY A 17 0.961 0.883 -1.045 1.00 0.00 N ATOM 202 CA GLY A 17 -0.301 1.667 -0.934 1.00 0.00 C ATOM 203 C GLY A 17 -0.351 2.458 0.374 1.00 0.00 C ATOM 204 O GLY A 17 -0.845 3.566 0.443 1.00 0.00 O ATOM 0 H GLY A 17 0.848 -0.130 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.382 2.351 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.156 0.993 -0.987 1.00 0.00 H new ATOM 208 N SER A 18 0.122 1.839 1.419 1.00 0.00 N ATOM 209 CA SER A 18 0.093 2.448 2.781 1.00 0.00 C ATOM 210 C SER A 18 1.078 3.612 2.930 1.00 0.00 C ATOM 211 O SER A 18 0.920 4.484 3.760 1.00 0.00 O ATOM 212 CB SER A 18 0.523 1.359 3.761 1.00 0.00 C ATOM 213 OG SER A 18 1.894 1.052 3.549 1.00 0.00 O ATOM 0 H SER A 18 0.540 0.909 1.385 1.00 0.00 H new ATOM 0 HA SER A 18 -0.910 2.832 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.368 1.694 4.786 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.087 0.467 3.622 1.00 0.00 H new ATOM 0 HG SER A 18 2.133 1.247 2.619 1.00 0.00 H new ATOM 219 N THR A 19 2.098 3.613 2.112 1.00 0.00 N ATOM 220 CA THR A 19 3.137 4.689 2.147 1.00 0.00 C ATOM 221 C THR A 19 2.711 5.836 1.228 1.00 0.00 C ATOM 222 O THR A 19 2.904 6.998 1.529 1.00 0.00 O ATOM 223 CB THR A 19 4.456 4.085 1.660 1.00 0.00 C ATOM 224 OG1 THR A 19 4.762 2.933 2.434 1.00 0.00 O ATOM 225 CG2 THR A 19 5.577 5.115 1.808 1.00 0.00 C ATOM 0 H THR A 19 2.259 2.897 1.404 1.00 0.00 H new ATOM 0 HA THR A 19 3.256 5.080 3.158 1.00 0.00 H new ATOM 0 HB THR A 19 4.362 3.804 0.611 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.164 2.200 2.180 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.516 4.683 1.461 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.341 5.997 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.674 5.399 2.856 1.00 0.00 H new ATOM 233 N MET A 20 2.149 5.507 0.097 1.00 0.00 N ATOM 234 CA MET A 20 1.712 6.543 -0.886 1.00 0.00 C ATOM 235 C MET A 20 0.400 7.180 -0.423 1.00 0.00 C ATOM 236 O MET A 20 -0.355 7.712 -1.211 1.00 0.00 O ATOM 237 CB MET A 20 1.518 5.853 -2.237 1.00 0.00 C ATOM 238 CG MET A 20 2.862 5.324 -2.740 1.00 0.00 C ATOM 239 SD MET A 20 2.610 4.379 -4.262 1.00 0.00 S ATOM 240 CE MET A 20 4.354 4.162 -4.686 1.00 0.00 C ATOM 0 H MET A 20 1.970 4.546 -0.194 1.00 0.00 H new ATOM 0 HA MET A 20 2.460 7.331 -0.970 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.806 5.033 -2.139 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.099 6.555 -2.958 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.545 6.153 -2.924 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.323 4.693 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.435 3.593 -5.612 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.821 5.138 -4.818 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.859 3.624 -3.884 1.00 0.00 H new ATOM 250 N GLY A 21 0.126 7.131 0.851 1.00 0.00 N ATOM 251 CA GLY A 21 -1.137 7.732 1.370 1.00 0.00 C ATOM 252 C GLY A 21 -1.075 9.256 1.243 1.00 0.00 C ATOM 253 O GLY A 21 -1.978 9.882 0.726 1.00 0.00 O ATOM 0 H GLY A 21 0.723 6.700 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.990 7.346 0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.283 7.450 2.413 1.00 0.00 H new ATOM 257 N ALA A 22 -0.017 9.860 1.714 1.00 0.00 N ATOM 258 CA ALA A 22 0.100 11.345 1.623 1.00 0.00 C ATOM 259 C ALA A 22 0.341 11.753 0.169 1.00 0.00 C ATOM 260 O ALA A 22 -0.166 12.754 -0.298 1.00 0.00 O ATOM 261 CB ALA A 22 1.274 11.816 2.483 1.00 0.00 C ATOM 0 H ALA A 22 0.772 9.390 2.158 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.822 11.803 1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.361 12.901 2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.104 11.527 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.195 11.356 2.125 1.00 0.00 H new ATOM 267 N ALA A 23 1.113 10.985 -0.551 1.00 0.00 N ATOM 268 CA ALA A 23 1.392 11.323 -1.979 1.00 0.00 C ATOM 269 C ALA A 23 0.149 11.053 -2.831 1.00 0.00 C ATOM 270 O ALA A 23 0.226 10.939 -4.038 1.00 0.00 O ATOM 271 CB ALA A 23 2.546 10.459 -2.486 1.00 0.00 C ATOM 0 H ALA A 23 1.564 10.135 -0.212 1.00 0.00 H new ATOM 0 HA ALA A 23 1.657 12.378 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.753 10.703 -3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.435 10.651 -1.885 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.275 9.406 -2.407 1.00 0.00 H new ATOM 277 N SER A 24 -0.996 10.948 -2.214 1.00 0.00 N ATOM 278 CA SER A 24 -2.249 10.684 -2.985 1.00 0.00 C ATOM 279 C SER A 24 -2.736 11.982 -3.632 1.00 0.00 C ATOM 280 O SER A 24 -3.921 12.226 -3.743 1.00 0.00 O ATOM 281 CB SER A 24 -3.327 10.157 -2.037 1.00 0.00 C ATOM 282 OG SER A 24 -2.849 8.985 -1.388 1.00 0.00 O ATOM 0 H SER A 24 -1.120 11.034 -1.205 1.00 0.00 H new ATOM 0 HA SER A 24 -2.048 9.944 -3.760 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.582 10.917 -1.299 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.238 9.934 -2.592 1.00 0.00 H new ATOM 0 HG SER A 24 -2.799 9.143 -0.422 1.00 0.00 H new ATOM 288 N MET A 25 -1.826 12.817 -4.060 1.00 0.00 N ATOM 289 CA MET A 25 -2.226 14.104 -4.706 1.00 0.00 C ATOM 290 C MET A 25 -3.222 14.855 -3.814 1.00 0.00 C ATOM 291 O MET A 25 -4.420 14.705 -3.943 1.00 0.00 O ATOM 292 CB MET A 25 -2.876 13.811 -6.062 1.00 0.00 C ATOM 293 CG MET A 25 -3.141 15.126 -6.801 1.00 0.00 C ATOM 294 SD MET A 25 -3.743 14.766 -8.470 1.00 0.00 S ATOM 295 CE MET A 25 -3.549 16.434 -9.146 1.00 0.00 C ATOM 0 H MET A 25 -0.820 12.664 -3.990 1.00 0.00 H new ATOM 0 HA MET A 25 -1.340 14.723 -4.848 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.224 13.172 -6.658 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.810 13.268 -5.919 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.876 15.720 -6.257 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.227 15.718 -6.852 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.868 16.444 -10.188 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.159 17.132 -8.573 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.502 16.732 -9.084 1.00 0.00 H new ATOM 305 N THR A 26 -2.735 15.660 -2.911 1.00 0.00 N ATOM 306 CA THR A 26 -3.652 16.420 -2.014 1.00 0.00 C ATOM 307 C THR A 26 -4.399 17.479 -2.831 1.00 0.00 C ATOM 308 O THR A 26 -3.822 18.441 -3.293 1.00 0.00 O ATOM 309 CB THR A 26 -2.839 17.106 -0.913 1.00 0.00 C ATOM 310 OG1 THR A 26 -2.043 16.138 -0.243 1.00 0.00 O ATOM 311 CG2 THR A 26 -3.785 17.773 0.088 1.00 0.00 C ATOM 0 H THR A 26 -1.741 15.825 -2.755 1.00 0.00 H new ATOM 0 HA THR A 26 -4.369 15.735 -1.561 1.00 0.00 H new ATOM 0 HB THR A 26 -2.195 17.864 -1.358 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.520 16.575 0.461 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.203 18.260 0.870 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.394 18.516 -0.427 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.433 17.019 0.535 1.00 0.00 H new ATOM 319 N LEU A 27 -5.683 17.306 -3.010 1.00 0.00 N ATOM 320 CA LEU A 27 -6.468 18.300 -3.798 1.00 0.00 C ATOM 321 C LEU A 27 -7.961 17.993 -3.643 1.00 0.00 C ATOM 322 O LEU A 27 -8.760 18.869 -3.381 1.00 0.00 O ATOM 323 CB LEU A 27 -6.051 18.209 -5.279 1.00 0.00 C ATOM 324 CG LEU A 27 -6.971 19.061 -6.182 1.00 0.00 C ATOM 325 CD1 LEU A 27 -7.071 20.505 -5.654 1.00 0.00 C ATOM 326 CD2 LEU A 27 -6.394 19.071 -7.605 1.00 0.00 C ATOM 0 H LEU A 27 -6.221 16.520 -2.645 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.274 19.310 -3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.020 18.545 -5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.083 17.169 -5.604 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.971 18.628 -6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.724 21.086 -6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.481 20.496 -4.644 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.079 20.956 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.034 19.669 -8.253 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.392 19.500 -7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.345 18.051 -7.985 1.00 0.00 H new ATOM 338 N THR A 28 -8.341 16.754 -3.801 1.00 0.00 N ATOM 339 CA THR A 28 -9.781 16.391 -3.664 1.00 0.00 C ATOM 340 C THR A 28 -10.284 16.803 -2.278 1.00 0.00 C ATOM 341 O THR A 28 -9.599 16.648 -1.286 1.00 0.00 O ATOM 342 CB THR A 28 -9.948 14.878 -3.842 1.00 0.00 C ATOM 343 OG1 THR A 28 -11.314 14.531 -3.663 1.00 0.00 O ATOM 344 CG2 THR A 28 -9.093 14.132 -2.811 1.00 0.00 C ATOM 0 H THR A 28 -7.717 15.977 -4.019 1.00 0.00 H new ATOM 0 HA THR A 28 -10.359 16.911 -4.428 1.00 0.00 H new ATOM 0 HB THR A 28 -9.625 14.597 -4.844 1.00 0.00 H new ATOM 0 HG1 THR A 28 -11.473 14.300 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.217 13.057 -2.944 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.044 14.396 -2.949 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.408 14.412 -1.806 1.00 0.00 H new ATOM 352 N VAL A 29 -11.477 17.327 -2.201 1.00 0.00 N ATOM 353 CA VAL A 29 -12.023 17.749 -0.881 1.00 0.00 C ATOM 354 C VAL A 29 -12.252 16.515 -0.006 1.00 0.00 C ATOM 355 O VAL A 29 -13.336 15.972 0.043 1.00 0.00 O ATOM 356 CB VAL A 29 -13.351 18.482 -1.091 1.00 0.00 C ATOM 357 CG1 VAL A 29 -13.840 19.050 0.244 1.00 0.00 C ATOM 358 CG2 VAL A 29 -13.145 19.627 -2.086 1.00 0.00 C ATOM 0 H VAL A 29 -12.097 17.481 -2.996 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.314 18.415 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 29 -14.093 17.786 -1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -14.785 19.571 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -13.984 18.236 0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -13.099 19.747 0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -14.089 20.151 -2.238 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.403 20.322 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -12.796 19.224 -3.037 1.00 0.00 H new ATOM 368 N GLN A 30 -11.234 16.069 0.684 1.00 0.00 N ATOM 369 CA GLN A 30 -11.382 14.868 1.562 1.00 0.00 C ATOM 370 C GLN A 30 -11.983 13.708 0.760 1.00 0.00 C ATOM 371 O GLN A 30 -11.913 13.677 -0.452 1.00 0.00 O ATOM 372 CB GLN A 30 -12.299 15.200 2.745 1.00 0.00 C ATOM 373 CG GLN A 30 -11.757 16.419 3.498 1.00 0.00 C ATOM 374 CD GLN A 30 -10.416 16.070 4.146 1.00 0.00 C ATOM 375 OE1 GLN A 30 -10.185 14.938 4.521 1.00 0.00 O ATOM 376 NE2 GLN A 30 -9.514 17.002 4.293 1.00 0.00 N ATOM 0 H GLN A 30 -10.303 16.486 0.678 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.400 14.578 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -13.309 15.401 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.363 14.345 3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.633 17.257 2.812 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.469 16.734 4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.707 17.953 3.978 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.616 16.779 4.722 1.00 0.00 H new ATOM 385 N ALA A 31 -12.574 12.756 1.430 1.00 0.00 N ATOM 386 CA ALA A 31 -13.177 11.601 0.707 1.00 0.00 C ATOM 387 C ALA A 31 -14.379 12.081 -0.108 1.00 0.00 C ATOM 388 O ALA A 31 -14.376 12.034 -1.322 1.00 0.00 O ATOM 389 CB ALA A 31 -13.635 10.549 1.720 1.00 0.00 C ATOM 0 H ALA A 31 -12.665 12.728 2.446 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.436 11.164 0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.076 9.704 1.192 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -12.779 10.207 2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.376 10.986 2.389 1.00 0.00 H new TER 395 ALA A 31