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 Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 109:sc= 0.989 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.284 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 20:sc= 0.9 USER MOD Single : A 28 THR OG1 : rot 18:sc= 0.918 USER MOD Single : A 30 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -0.010 -23.364 -4.678 1.00 0.00 N ATOM 2 CA ALA A 2 1.329 -23.925 -4.339 1.00 0.00 C ATOM 3 C ALA A 2 1.898 -23.188 -3.126 1.00 0.00 C ATOM 4 O ALA A 2 2.340 -22.060 -3.224 1.00 0.00 O ATOM 5 CB ALA A 2 2.271 -23.749 -5.529 1.00 0.00 C ATOM 0 HA ALA A 2 1.230 -24.985 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.250 -24.159 -5.282 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.866 -24.274 -6.394 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.370 -22.689 -5.761 1.00 0.00 H new ATOM 11 N VAL A 3 1.886 -23.815 -1.977 1.00 0.00 N ATOM 12 CA VAL A 3 2.419 -23.157 -0.749 1.00 0.00 C ATOM 13 C VAL A 3 1.744 -21.785 -0.586 1.00 0.00 C ATOM 14 O VAL A 3 0.625 -21.690 -0.124 1.00 0.00 O ATOM 15 CB VAL A 3 3.946 -23.025 -0.873 1.00 0.00 C ATOM 16 CG1 VAL A 3 4.530 -22.419 0.409 1.00 0.00 C ATOM 17 CG2 VAL A 3 4.546 -24.419 -1.087 1.00 0.00 C ATOM 0 H VAL A 3 1.528 -24.760 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 3 2.201 -23.753 0.137 1.00 0.00 H new ATOM 0 HB VAL A 3 4.185 -22.375 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.612 -22.330 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.099 -21.432 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.295 -23.064 1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.629 -24.339 -1.177 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.298 -25.056 -0.238 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.138 -24.855 -1.999 1.00 0.00 H new ATOM 27 N GLY A 4 2.398 -20.736 -0.978 1.00 0.00 N ATOM 28 CA GLY A 4 1.787 -19.381 -0.869 1.00 0.00 C ATOM 29 C GLY A 4 2.796 -18.277 -1.187 1.00 0.00 C ATOM 30 O GLY A 4 3.028 -17.399 -0.382 1.00 0.00 O ATOM 0 H GLY A 4 3.338 -20.754 -1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.941 -19.308 -1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.397 -19.238 0.139 1.00 0.00 H new ATOM 34 N ILE A 5 3.387 -18.293 -2.347 1.00 0.00 N ATOM 35 CA ILE A 5 4.361 -17.225 -2.706 1.00 0.00 C ATOM 36 C ILE A 5 3.608 -15.903 -2.843 1.00 0.00 C ATOM 37 O ILE A 5 4.129 -14.838 -2.574 1.00 0.00 O ATOM 38 CB ILE A 5 5.047 -17.624 -4.016 1.00 0.00 C ATOM 39 CG1 ILE A 5 6.110 -16.581 -4.374 1.00 0.00 C ATOM 40 CG2 ILE A 5 4.010 -17.709 -5.142 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.897 -17.048 -5.602 1.00 0.00 C ATOM 0 H ILE A 5 3.238 -19.002 -3.065 1.00 0.00 H new ATOM 0 HA ILE A 5 5.124 -17.103 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 5 5.520 -18.598 -3.892 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.637 -15.620 -4.577 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.786 -16.432 -3.532 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.504 -17.993 -6.071 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.258 -18.456 -4.888 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.530 -16.739 -5.269 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.653 -16.304 -5.854 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.383 -17.999 -5.383 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.216 -17.174 -6.444 1.00 0.00 H new ATOM 53 N GLY A 6 2.365 -15.981 -3.238 1.00 0.00 N ATOM 54 CA GLY A 6 1.540 -14.737 -3.370 1.00 0.00 C ATOM 55 C GLY A 6 1.629 -13.955 -2.051 1.00 0.00 C ATOM 56 O GLY A 6 1.575 -12.743 -2.019 1.00 0.00 O ATOM 0 H GLY A 6 1.883 -16.848 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.903 -14.127 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.503 -14.991 -3.591 1.00 0.00 H new ATOM 60 N ALA A 7 1.768 -14.665 -0.964 1.00 0.00 N ATOM 61 CA ALA A 7 1.862 -14.030 0.384 1.00 0.00 C ATOM 62 C ALA A 7 3.096 -13.127 0.469 1.00 0.00 C ATOM 63 O ALA A 7 3.116 -12.143 1.184 1.00 0.00 O ATOM 64 CB ALA A 7 2.046 -15.153 1.410 1.00 0.00 C ATOM 0 H ALA A 7 1.822 -15.684 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 7 0.965 -13.439 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.119 -14.724 2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.192 -15.829 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.958 -15.706 1.185 1.00 0.00 H new ATOM 70 N LEU A 8 4.129 -13.469 -0.252 1.00 0.00 N ATOM 71 CA LEU A 8 5.384 -12.662 -0.231 1.00 0.00 C ATOM 72 C LEU A 8 5.204 -11.390 -1.066 1.00 0.00 C ATOM 73 O LEU A 8 5.520 -10.306 -0.616 1.00 0.00 O ATOM 74 CB LEU A 8 6.530 -13.519 -0.803 1.00 0.00 C ATOM 75 CG LEU A 8 7.823 -12.692 -0.991 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.192 -11.950 0.308 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.964 -13.641 -1.385 1.00 0.00 C ATOM 0 H LEU A 8 4.157 -14.285 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 8 5.620 -12.369 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.728 -14.356 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.226 -13.941 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 8 7.661 -11.950 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.105 -11.375 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.381 -11.276 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.351 -12.673 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.882 -13.069 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.110 -14.381 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.711 -14.147 -2.316 1.00 0.00 H new ATOM 89 N PHE A 9 4.656 -11.495 -2.257 1.00 0.00 N ATOM 90 CA PHE A 9 4.439 -10.235 -3.035 1.00 0.00 C ATOM 91 C PHE A 9 3.417 -9.390 -2.255 1.00 0.00 C ATOM 92 O PHE A 9 3.632 -8.212 -2.054 1.00 0.00 O ATOM 93 CB PHE A 9 3.907 -10.510 -4.461 1.00 0.00 C ATOM 94 CG PHE A 9 4.152 -9.317 -5.372 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.466 -8.962 -5.705 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.076 -8.577 -5.894 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.705 -7.876 -6.555 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.320 -7.490 -6.742 1.00 0.00 C ATOM 99 CZ PHE A 9 4.633 -7.141 -7.072 1.00 0.00 C ATOM 0 H PHE A 9 4.361 -12.361 -2.707 1.00 0.00 H new ATOM 0 HA PHE A 9 5.391 -9.716 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.397 -11.393 -4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.840 -10.728 -4.419 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.295 -9.527 -5.305 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.061 -8.847 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.718 -7.605 -6.812 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.494 -6.921 -7.141 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.820 -6.303 -7.727 1.00 0.00 H new ATOM 109 N LEU A 10 2.311 -9.943 -1.823 1.00 0.00 N ATOM 110 CA LEU A 10 1.310 -9.107 -1.089 1.00 0.00 C ATOM 111 C LEU A 10 1.971 -8.455 0.137 1.00 0.00 C ATOM 112 O LEU A 10 1.753 -7.296 0.428 1.00 0.00 O ATOM 113 CB LEU A 10 0.114 -10.004 -0.656 1.00 0.00 C ATOM 114 CG LEU A 10 -1.021 -9.966 -1.703 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.549 -10.582 -3.026 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.218 -10.764 -1.177 1.00 0.00 C ATOM 0 H LEU A 10 2.059 -10.924 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 10 0.942 -8.315 -1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.455 -11.031 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.266 -9.667 0.308 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.307 -8.929 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.360 -10.548 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.303 -10.019 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.254 -11.618 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.022 -10.741 -1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.918 -11.797 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.567 -10.323 -0.243 1.00 0.00 H new ATOM 128 N GLY A 11 2.757 -9.195 0.864 1.00 0.00 N ATOM 129 CA GLY A 11 3.411 -8.625 2.078 1.00 0.00 C ATOM 130 C GLY A 11 4.162 -7.334 1.733 1.00 0.00 C ATOM 131 O GLY A 11 4.070 -6.358 2.451 1.00 0.00 O ATOM 0 H GLY A 11 2.977 -10.172 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.659 -8.422 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.104 -9.353 2.500 1.00 0.00 H new ATOM 135 N PHE A 12 4.918 -7.302 0.663 1.00 0.00 N ATOM 136 CA PHE A 12 5.682 -6.061 0.304 1.00 0.00 C ATOM 137 C PHE A 12 4.860 -5.108 -0.576 1.00 0.00 C ATOM 138 O PHE A 12 4.978 -3.904 -0.461 1.00 0.00 O ATOM 139 CB PHE A 12 6.956 -6.436 -0.462 1.00 0.00 C ATOM 140 CG PHE A 12 7.797 -5.194 -0.696 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.608 -4.424 -1.851 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.764 -4.813 0.247 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.384 -3.279 -2.065 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.538 -3.667 0.032 1.00 0.00 C ATOM 145 CZ PHE A 12 9.347 -2.900 -1.123 1.00 0.00 C ATOM 0 H PHE A 12 5.041 -8.083 0.019 1.00 0.00 H new ATOM 0 HA PHE A 12 5.921 -5.555 1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.528 -7.173 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.696 -6.896 -1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.863 -4.714 -2.577 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.911 -5.404 1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.240 -2.688 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.283 -3.374 0.757 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.943 -2.015 -1.287 1.00 0.00 H new ATOM 155 N LEU A 13 4.032 -5.619 -1.450 1.00 0.00 N ATOM 156 CA LEU A 13 3.220 -4.710 -2.321 1.00 0.00 C ATOM 157 C LEU A 13 2.227 -3.928 -1.440 1.00 0.00 C ATOM 158 O LEU A 13 1.700 -2.908 -1.831 1.00 0.00 O ATOM 159 CB LEU A 13 2.473 -5.559 -3.388 1.00 0.00 C ATOM 160 CG LEU A 13 2.350 -4.818 -4.748 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.630 -3.471 -4.563 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.747 -4.595 -5.396 1.00 0.00 C ATOM 0 H LEU A 13 3.882 -6.617 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 13 3.864 -3.997 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.002 -6.500 -3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.477 -5.807 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 13 1.761 -5.445 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.552 -2.965 -5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.631 -3.644 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.196 -2.848 -3.870 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.628 -4.074 -6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.366 -3.996 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.226 -5.559 -5.568 1.00 0.00 H new ATOM 174 N GLY A 14 1.974 -4.399 -0.248 1.00 0.00 N ATOM 175 CA GLY A 14 1.020 -3.689 0.655 1.00 0.00 C ATOM 176 C GLY A 14 1.654 -2.393 1.159 1.00 0.00 C ATOM 177 O GLY A 14 1.006 -1.372 1.269 1.00 0.00 O ATOM 0 H GLY A 14 2.387 -5.247 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.095 -3.469 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.758 -4.329 1.498 1.00 0.00 H new ATOM 181 N ALA A 15 2.918 -2.434 1.480 1.00 0.00 N ATOM 182 CA ALA A 15 3.639 -1.238 1.997 1.00 0.00 C ATOM 183 C ALA A 15 3.514 -0.086 0.997 1.00 0.00 C ATOM 184 O ALA A 15 3.528 1.074 1.360 1.00 0.00 O ATOM 185 CB ALA A 15 5.109 -1.633 2.137 1.00 0.00 C ATOM 0 H ALA A 15 3.496 -3.271 1.403 1.00 0.00 H new ATOM 0 HA ALA A 15 3.223 -0.914 2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.679 -0.784 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.197 -2.468 2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.500 -1.929 1.164 1.00 0.00 H new ATOM 191 N ALA A 16 3.432 -0.403 -0.266 1.00 0.00 N ATOM 192 CA ALA A 16 3.350 0.638 -1.329 1.00 0.00 C ATOM 193 C ALA A 16 2.086 1.488 -1.181 1.00 0.00 C ATOM 194 O ALA A 16 2.150 2.702 -1.190 1.00 0.00 O ATOM 195 CB ALA A 16 3.364 -0.079 -2.680 1.00 0.00 C ATOM 0 H ALA A 16 3.418 -1.362 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 16 4.197 1.319 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.305 0.656 -3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.287 -0.651 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.510 -0.754 -2.743 1.00 0.00 H new ATOM 201 N GLY A 17 0.940 0.877 -1.063 1.00 0.00 N ATOM 202 CA GLY A 17 -0.315 1.671 -0.937 1.00 0.00 C ATOM 203 C GLY A 17 -0.353 2.445 0.379 1.00 0.00 C ATOM 204 O GLY A 17 -0.828 3.561 0.464 1.00 0.00 O ATOM 0 H GLY A 17 0.818 -0.136 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.393 2.366 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.176 1.005 -0.995 1.00 0.00 H new ATOM 208 N SER A 18 0.106 1.803 1.418 1.00 0.00 N ATOM 209 CA SER A 18 0.085 2.395 2.788 1.00 0.00 C ATOM 210 C SER A 18 1.086 3.542 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.943 4.412 3.778 1.00 0.00 O ATOM 212 CB SER A 18 0.502 1.290 3.755 1.00 0.00 C ATOM 213 OG SER A 18 0.479 1.796 5.083 1.00 0.00 O ATOM 0 H SER A 18 0.506 0.866 1.373 1.00 0.00 H new ATOM 0 HA SER A 18 -0.913 2.788 2.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.173 0.439 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.501 0.932 3.507 1.00 0.00 H new ATOM 0 HG SER A 18 0.745 1.089 5.707 1.00 0.00 H new ATOM 219 N THR A 19 2.102 3.529 2.121 1.00 0.00 N ATOM 220 CA THR A 19 3.156 4.590 2.156 1.00 0.00 C ATOM 221 C THR A 19 2.741 5.744 1.240 1.00 0.00 C ATOM 222 O THR A 19 2.950 6.901 1.542 1.00 0.00 O ATOM 223 CB THR A 19 4.464 3.964 1.662 1.00 0.00 C ATOM 224 OG1 THR A 19 4.779 2.836 2.466 1.00 0.00 O ATOM 225 CG2 THR A 19 5.594 4.991 1.757 1.00 0.00 C ATOM 0 H THR A 19 2.250 2.812 1.411 1.00 0.00 H new ATOM 0 HA THR A 19 3.286 4.979 3.166 1.00 0.00 H new ATOM 0 HB THR A 19 4.348 3.652 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.648 2.016 1.945 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.523 4.543 1.405 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.352 5.856 1.140 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.713 5.306 2.794 1.00 0.00 H new ATOM 233 N MET A 20 2.167 5.423 0.110 1.00 0.00 N ATOM 234 CA MET A 20 1.739 6.468 -0.867 1.00 0.00 C ATOM 235 C MET A 20 0.427 7.110 -0.409 1.00 0.00 C ATOM 236 O MET A 20 0.189 8.282 -0.619 1.00 0.00 O ATOM 237 CB MET A 20 1.554 5.789 -2.232 1.00 0.00 C ATOM 238 CG MET A 20 1.375 6.846 -3.331 1.00 0.00 C ATOM 239 SD MET A 20 2.947 7.695 -3.619 1.00 0.00 S ATOM 240 CE MET A 20 2.299 9.028 -4.657 1.00 0.00 C ATOM 0 H MET A 20 1.974 4.465 -0.182 1.00 0.00 H new ATOM 0 HA MET A 20 2.491 7.254 -0.937 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.419 5.164 -2.456 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.685 5.132 -2.204 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.031 6.374 -4.251 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.610 7.565 -3.037 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.115 9.686 -4.956 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.832 8.603 -5.545 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.559 9.599 -4.096 1.00 0.00 H new ATOM 250 N GLY A 21 -0.426 6.344 0.216 1.00 0.00 N ATOM 251 CA GLY A 21 -1.729 6.896 0.688 1.00 0.00 C ATOM 252 C GLY A 21 -1.499 7.790 1.908 1.00 0.00 C ATOM 253 O GLY A 21 -2.094 8.841 2.040 1.00 0.00 O ATOM 0 H GLY A 21 -0.276 5.356 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.203 7.468 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.408 6.083 0.944 1.00 0.00 H new ATOM 257 N ALA A 22 -0.642 7.380 2.803 1.00 0.00 N ATOM 258 CA ALA A 22 -0.375 8.206 4.015 1.00 0.00 C ATOM 259 C ALA A 22 0.413 9.456 3.618 1.00 0.00 C ATOM 260 O ALA A 22 0.334 10.481 4.263 1.00 0.00 O ATOM 261 CB ALA A 22 0.443 7.387 5.017 1.00 0.00 C ATOM 0 H ALA A 22 -0.115 6.508 2.747 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.321 8.502 4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.640 7.989 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.116 6.495 5.300 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.388 7.093 4.561 1.00 0.00 H new ATOM 267 N ALA A 23 1.173 9.378 2.559 1.00 0.00 N ATOM 268 CA ALA A 23 1.966 10.562 2.118 1.00 0.00 C ATOM 269 C ALA A 23 1.026 11.620 1.543 1.00 0.00 C ATOM 270 O ALA A 23 1.447 12.683 1.132 1.00 0.00 O ATOM 271 CB ALA A 23 2.967 10.132 1.046 1.00 0.00 C ATOM 0 H ALA A 23 1.279 8.545 1.980 1.00 0.00 H new ATOM 0 HA ALA A 23 2.502 10.979 2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.547 10.996 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.638 9.377 1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.431 9.716 0.193 1.00 0.00 H new ATOM 277 N SER A 24 -0.247 11.336 1.513 1.00 0.00 N ATOM 278 CA SER A 24 -1.231 12.319 0.967 1.00 0.00 C ATOM 279 C SER A 24 -2.630 11.970 1.476 1.00 0.00 C ATOM 280 O SER A 24 -3.622 12.234 0.827 1.00 0.00 O ATOM 281 CB SER A 24 -1.216 12.263 -0.561 1.00 0.00 C ATOM 282 OG SER A 24 -2.069 13.275 -1.078 1.00 0.00 O ATOM 0 H SER A 24 -0.652 10.461 1.845 1.00 0.00 H new ATOM 0 HA SER A 24 -0.963 13.323 1.295 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.200 12.404 -0.931 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.547 11.283 -0.903 1.00 0.00 H new ATOM 0 HG SER A 24 -2.060 13.242 -2.057 1.00 0.00 H new ATOM 288 N MET A 25 -2.712 11.376 2.638 1.00 0.00 N ATOM 289 CA MET A 25 -4.042 10.999 3.208 1.00 0.00 C ATOM 290 C MET A 25 -4.853 10.208 2.175 1.00 0.00 C ATOM 291 O MET A 25 -4.403 9.961 1.074 1.00 0.00 O ATOM 292 CB MET A 25 -4.816 12.267 3.603 1.00 0.00 C ATOM 293 CG MET A 25 -4.093 12.996 4.744 1.00 0.00 C ATOM 294 SD MET A 25 -2.584 13.770 4.112 1.00 0.00 S ATOM 295 CE MET A 25 -2.378 14.983 5.440 1.00 0.00 C ATOM 0 H MET A 25 -1.911 11.134 3.221 1.00 0.00 H new ATOM 0 HA MET A 25 -3.884 10.379 4.090 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.910 12.928 2.741 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.827 12.003 3.913 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.747 13.752 5.178 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.847 12.293 5.540 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.488 15.583 5.250 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.252 15.633 5.478 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.270 14.465 6.393 1.00 0.00 H new ATOM 305 N THR A 26 -6.049 9.807 2.526 1.00 0.00 N ATOM 306 CA THR A 26 -6.900 9.028 1.573 1.00 0.00 C ATOM 307 C THR A 26 -7.635 9.992 0.638 1.00 0.00 C ATOM 308 O THR A 26 -8.461 10.773 1.064 1.00 0.00 O ATOM 309 CB THR A 26 -7.925 8.211 2.362 1.00 0.00 C ATOM 310 OG1 THR A 26 -8.784 9.092 3.071 1.00 0.00 O ATOM 311 CG2 THR A 26 -7.201 7.296 3.351 1.00 0.00 C ATOM 0 H THR A 26 -6.475 9.986 3.435 1.00 0.00 H new ATOM 0 HA THR A 26 -6.270 8.360 0.986 1.00 0.00 H new ATOM 0 HB THR A 26 -8.513 7.604 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.750 9.982 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.933 6.715 3.912 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.542 6.620 2.806 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.611 7.900 4.041 1.00 0.00 H new ATOM 319 N LEU A 27 -7.344 9.940 -0.637 1.00 0.00 N ATOM 320 CA LEU A 27 -8.030 10.852 -1.601 1.00 0.00 C ATOM 321 C LEU A 27 -7.780 10.354 -3.032 1.00 0.00 C ATOM 322 O LEU A 27 -8.154 10.992 -3.996 1.00 0.00 O ATOM 323 CB LEU A 27 -7.500 12.297 -1.427 1.00 0.00 C ATOM 324 CG LEU A 27 -5.999 12.291 -1.086 1.00 0.00 C ATOM 325 CD1 LEU A 27 -5.202 11.510 -2.146 1.00 0.00 C ATOM 326 CD2 LEU A 27 -5.500 13.742 -1.031 1.00 0.00 C ATOM 0 H LEU A 27 -6.661 9.306 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.103 10.854 -1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.667 12.863 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.055 12.800 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.853 11.804 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.144 11.519 -1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.558 10.480 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.339 11.977 -3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.437 13.752 -0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.657 14.218 -1.999 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.051 14.287 -0.265 1.00 0.00 H new ATOM 338 N THR A 28 -7.150 9.220 -3.175 1.00 0.00 N ATOM 339 CA THR A 28 -6.877 8.685 -4.540 1.00 0.00 C ATOM 340 C THR A 28 -8.194 8.271 -5.198 1.00 0.00 C ATOM 341 O THR A 28 -8.892 7.399 -4.720 1.00 0.00 O ATOM 342 CB THR A 28 -5.955 7.467 -4.434 1.00 0.00 C ATOM 343 OG1 THR A 28 -6.637 6.415 -3.765 1.00 0.00 O ATOM 344 CG2 THR A 28 -4.698 7.843 -3.649 1.00 0.00 C ATOM 0 H THR A 28 -6.812 8.641 -2.406 1.00 0.00 H new ATOM 0 HA THR A 28 -6.396 9.455 -5.143 1.00 0.00 H new ATOM 0 HB THR A 28 -5.671 7.138 -5.434 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.601 6.589 -3.779 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.043 6.975 -3.574 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.175 8.649 -4.164 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.979 8.173 -2.649 1.00 0.00 H new ATOM 352 N VAL A 29 -8.541 8.890 -6.293 1.00 0.00 N ATOM 353 CA VAL A 29 -9.813 8.531 -6.981 1.00 0.00 C ATOM 354 C VAL A 29 -9.710 7.107 -7.531 1.00 0.00 C ATOM 355 O VAL A 29 -8.735 6.743 -8.157 1.00 0.00 O ATOM 356 CB VAL A 29 -10.062 9.509 -8.132 1.00 0.00 C ATOM 357 CG1 VAL A 29 -11.438 9.238 -8.747 1.00 0.00 C ATOM 358 CG2 VAL A 29 -10.018 10.943 -7.600 1.00 0.00 C ATOM 0 H VAL A 29 -7.999 9.629 -6.741 1.00 0.00 H new ATOM 0 HA VAL A 29 -10.640 8.586 -6.273 1.00 0.00 H new ATOM 0 HB VAL A 29 -9.292 9.377 -8.892 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.614 9.935 -9.566 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.472 8.217 -9.126 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -12.208 9.369 -7.987 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -10.195 11.640 -8.419 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -10.788 11.073 -6.840 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -9.039 11.139 -7.162 1.00 0.00 H new ATOM 368 N GLN A 30 -10.709 6.299 -7.303 1.00 0.00 N ATOM 369 CA GLN A 30 -10.667 4.900 -7.815 1.00 0.00 C ATOM 370 C GLN A 30 -10.550 4.924 -9.342 1.00 0.00 C ATOM 371 O GLN A 30 -9.654 4.337 -9.914 1.00 0.00 O ATOM 372 CB GLN A 30 -11.953 4.168 -7.398 1.00 0.00 C ATOM 373 CG GLN A 30 -11.826 2.664 -7.687 1.00 0.00 C ATOM 374 CD GLN A 30 -10.822 2.030 -6.721 1.00 0.00 C ATOM 375 OE1 GLN A 30 -10.805 2.346 -5.548 1.00 0.00 O ATOM 376 NE2 GLN A 30 -9.978 1.140 -7.169 1.00 0.00 N ATOM 0 H GLN A 30 -11.552 6.547 -6.785 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.806 4.378 -7.398 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.142 4.327 -6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.806 4.579 -7.939 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.798 2.182 -7.583 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.501 2.509 -8.716 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.992 0.874 -8.154 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.305 0.710 -6.534 1.00 0.00 H new ATOM 385 N ALA A 31 -11.452 5.597 -10.004 1.00 0.00 N ATOM 386 CA ALA A 31 -11.394 5.659 -11.493 1.00 0.00 C ATOM 387 C ALA A 31 -12.407 6.687 -12.000 1.00 0.00 C ATOM 388 O ALA A 31 -13.142 7.279 -11.233 1.00 0.00 O ATOM 389 CB ALA A 31 -11.730 4.284 -12.075 1.00 0.00 C ATOM 0 H ALA A 31 -12.226 6.106 -9.578 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.391 5.951 -11.805 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.688 4.329 -13.163 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -11.009 3.550 -11.714 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.733 3.992 -11.763 1.00 0.00 H new TER 395 ALA A 31