USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 225 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc= 0 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot -97:sc= 0.314 USER MOD Single : A 190 SER OG : rot 180:sc= 0 USER MOD Single : A 193 GLN : amide:sc= -0.0183 X(o=-0.018,f=-0.011) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -25.552 2.682 1.073 1.00 0.00 N ATOM 2 CA LYS A 1 -24.136 3.021 1.423 1.00 0.00 C ATOM 3 C LYS A 1 -23.303 1.733 1.532 1.00 0.00 C ATOM 4 O LYS A 1 -22.950 1.294 2.613 1.00 0.00 O ATOM 5 CB LYS A 1 -24.199 3.748 2.773 1.00 0.00 C ATOM 6 CG LYS A 1 -24.628 5.208 2.573 1.00 0.00 C ATOM 7 CD LYS A 1 -23.772 6.131 3.449 1.00 0.00 C ATOM 8 CE LYS A 1 -24.345 6.186 4.873 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.255 5.701 5.772 1.00 0.00 N ATOM 0 H1 LYS A 1 -26.111 3.556 1.001 1.00 0.00 H new ATOM 0 H2 LYS A 1 -25.574 2.181 0.162 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.956 2.073 1.813 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.665 3.646 0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.903 3.242 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.224 3.712 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -24.522 5.487 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -25.681 5.324 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.744 5.770 3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.747 7.133 3.020 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.644 7.201 5.135 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.232 5.559 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.586 5.716 6.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.994 4.729 5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.425 6.320 5.676 1.00 0.00 H new ATOM 22 N LYS A 2 -22.996 1.132 0.410 1.00 0.00 N ATOM 23 CA LYS A 2 -22.189 -0.131 0.400 1.00 0.00 C ATOM 24 C LYS A 2 -21.346 -0.219 -0.881 1.00 0.00 C ATOM 25 O LYS A 2 -21.559 0.525 -1.823 1.00 0.00 O ATOM 26 CB LYS A 2 -23.215 -1.269 0.449 1.00 0.00 C ATOM 27 CG LYS A 2 -22.850 -2.250 1.566 1.00 0.00 C ATOM 28 CD LYS A 2 -23.635 -3.551 1.380 1.00 0.00 C ATOM 29 CE LYS A 2 -23.306 -4.523 2.519 1.00 0.00 C ATOM 30 NZ LYS A 2 -23.766 -5.863 2.049 1.00 0.00 N ATOM 0 H LYS A 2 -23.273 1.466 -0.513 1.00 0.00 H new ATOM 0 HA LYS A 2 -21.494 -0.176 1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.213 -0.864 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.242 -1.788 -0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.779 -2.454 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -23.077 -1.812 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -24.705 -3.342 1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.385 -4.003 0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -22.237 -4.528 2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -23.814 -4.235 3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -23.570 -6.574 2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -24.788 -5.833 1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.260 -6.117 1.176 1.00 0.00 H new ATOM 44 N GLY A 171 -20.394 -1.123 -0.920 1.00 0.00 N ATOM 45 CA GLY A 171 -19.532 -1.272 -2.135 1.00 0.00 C ATOM 46 C GLY A 171 -18.537 -2.423 -1.945 1.00 0.00 C ATOM 47 O GLY A 171 -18.772 -3.338 -1.177 1.00 0.00 O ATOM 0 H GLY A 171 -20.177 -1.766 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -20.154 -1.461 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -18.993 -0.344 -2.322 1.00 0.00 H new ATOM 51 N PHE A 172 -17.425 -2.379 -2.643 1.00 0.00 N ATOM 52 CA PHE A 172 -16.400 -3.464 -2.517 1.00 0.00 C ATOM 53 C PHE A 172 -15.304 -3.048 -1.521 1.00 0.00 C ATOM 54 O PHE A 172 -14.553 -2.128 -1.792 1.00 0.00 O ATOM 55 CB PHE A 172 -15.818 -3.650 -3.924 1.00 0.00 C ATOM 56 CG PHE A 172 -16.553 -4.763 -4.635 1.00 0.00 C ATOM 57 CD1 PHE A 172 -17.773 -4.503 -5.272 1.00 0.00 C ATOM 58 CD2 PHE A 172 -16.016 -6.056 -4.656 1.00 0.00 C ATOM 59 CE1 PHE A 172 -18.454 -5.533 -5.928 1.00 0.00 C ATOM 60 CE2 PHE A 172 -16.698 -7.087 -5.313 1.00 0.00 C ATOM 61 CZ PHE A 172 -17.917 -6.825 -5.949 1.00 0.00 C ATOM 0 H PHE A 172 -17.183 -1.634 -3.297 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.833 -4.391 -2.141 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.906 -2.723 -4.490 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -14.756 -3.885 -3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -18.188 -3.506 -5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -15.075 -6.258 -4.165 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -19.395 -5.331 -6.419 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -16.284 -8.084 -5.329 1.00 0.00 H new ATOM 0 HZ PHE A 172 -18.443 -7.620 -6.456 1.00 0.00 H new ATOM 71 N PRO A 173 -15.244 -3.736 -0.397 1.00 0.00 N ATOM 72 CA PRO A 173 -14.226 -3.428 0.645 1.00 0.00 C ATOM 73 C PRO A 173 -12.889 -4.126 0.329 1.00 0.00 C ATOM 74 O PRO A 173 -12.404 -4.947 1.091 1.00 0.00 O ATOM 75 CB PRO A 173 -14.867 -3.970 1.924 1.00 0.00 C ATOM 76 CG PRO A 173 -15.816 -5.042 1.487 1.00 0.00 C ATOM 77 CD PRO A 173 -16.106 -4.853 0.020 1.00 0.00 C ATOM 0 HA PRO A 173 -13.980 -2.368 0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.111 -4.370 2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.391 -3.181 2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -15.383 -6.027 1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.738 -4.991 2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.882 -5.757 -0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -17.158 -4.624 -0.148 1.00 0.00 H new ATOM 85 N PHE A 174 -12.288 -3.799 -0.792 1.00 0.00 N ATOM 86 CA PHE A 174 -10.984 -4.429 -1.171 1.00 0.00 C ATOM 87 C PHE A 174 -9.802 -3.471 -0.951 1.00 0.00 C ATOM 88 O PHE A 174 -8.660 -3.897 -0.946 1.00 0.00 O ATOM 89 CB PHE A 174 -11.117 -4.806 -2.650 1.00 0.00 C ATOM 90 CG PHE A 174 -10.311 -6.054 -2.917 1.00 0.00 C ATOM 91 CD1 PHE A 174 -10.855 -7.312 -2.630 1.00 0.00 C ATOM 92 CD2 PHE A 174 -9.019 -5.955 -3.449 1.00 0.00 C ATOM 93 CE1 PHE A 174 -10.108 -8.470 -2.873 1.00 0.00 C ATOM 94 CE2 PHE A 174 -8.273 -7.113 -3.692 1.00 0.00 C ATOM 95 CZ PHE A 174 -8.817 -8.371 -3.404 1.00 0.00 C ATOM 0 H PHE A 174 -12.647 -3.120 -1.463 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.778 -5.300 -0.550 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -12.164 -4.974 -2.902 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.764 -3.989 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -11.852 -7.389 -2.221 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.599 -4.985 -3.671 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -10.528 -9.440 -2.651 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -7.277 -7.037 -4.102 1.00 0.00 H new ATOM 0 HZ PHE A 174 -8.240 -9.265 -3.592 1.00 0.00 H new ATOM 105 N SER A 175 -10.063 -2.196 -0.768 1.00 0.00 N ATOM 106 CA SER A 175 -8.958 -1.204 -0.542 1.00 0.00 C ATOM 107 C SER A 175 -8.165 -1.565 0.716 1.00 0.00 C ATOM 108 O SER A 175 -6.963 -1.385 0.764 1.00 0.00 O ATOM 109 CB SER A 175 -9.631 0.161 -0.382 1.00 0.00 C ATOM 110 OG SER A 175 -10.380 0.455 -1.557 1.00 0.00 O ATOM 0 H SER A 175 -11.002 -1.797 -0.765 1.00 0.00 H new ATOM 0 HA SER A 175 -8.254 -1.199 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.286 0.157 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 175 -8.880 0.932 -0.213 1.00 0.00 H new ATOM 0 HG SER A 175 -10.814 1.328 -1.458 1.00 0.00 H new ATOM 116 N ILE A 176 -8.835 -2.079 1.720 1.00 0.00 N ATOM 117 CA ILE A 176 -8.140 -2.474 2.988 1.00 0.00 C ATOM 118 C ILE A 176 -7.084 -3.553 2.686 1.00 0.00 C ATOM 119 O ILE A 176 -6.025 -3.563 3.282 1.00 0.00 O ATOM 120 CB ILE A 176 -9.237 -2.985 3.944 1.00 0.00 C ATOM 121 CG1 ILE A 176 -8.622 -3.264 5.322 1.00 0.00 C ATOM 122 CG2 ILE A 176 -9.888 -4.270 3.409 1.00 0.00 C ATOM 123 CD1 ILE A 176 -9.730 -3.464 6.359 1.00 0.00 C ATOM 0 H ILE A 176 -9.842 -2.243 1.716 1.00 0.00 H new ATOM 0 HA ILE A 176 -7.609 -1.640 3.446 1.00 0.00 H new ATOM 0 HB ILE A 176 -10.007 -2.217 4.022 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -7.992 -4.152 5.275 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -7.981 -2.434 5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -10.657 -4.605 4.105 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -10.340 -4.072 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -9.130 -5.046 3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -9.284 -3.661 7.334 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -10.342 -2.564 6.415 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -10.353 -4.309 6.067 1.00 0.00 H new ATOM 135 N PHE A 177 -7.361 -4.440 1.756 1.00 0.00 N ATOM 136 CA PHE A 177 -6.379 -5.509 1.393 1.00 0.00 C ATOM 137 C PHE A 177 -5.283 -4.892 0.519 1.00 0.00 C ATOM 138 O PHE A 177 -4.137 -5.286 0.599 1.00 0.00 O ATOM 139 CB PHE A 177 -7.151 -6.575 0.599 1.00 0.00 C ATOM 140 CG PHE A 177 -8.349 -7.082 1.380 1.00 0.00 C ATOM 141 CD1 PHE A 177 -8.213 -7.481 2.717 1.00 0.00 C ATOM 142 CD2 PHE A 177 -9.600 -7.149 0.756 1.00 0.00 C ATOM 143 CE1 PHE A 177 -9.327 -7.946 3.424 1.00 0.00 C ATOM 144 CE2 PHE A 177 -10.713 -7.614 1.464 1.00 0.00 C ATOM 145 CZ PHE A 177 -10.577 -8.012 2.798 1.00 0.00 C ATOM 0 H PHE A 177 -8.234 -4.467 1.230 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.916 -5.952 2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.484 -6.155 -0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.488 -7.408 0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -7.249 -7.429 3.201 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.706 -6.841 -0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -9.222 -8.254 4.454 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -11.677 -7.666 0.981 1.00 0.00 H new ATOM 0 HZ PHE A 177 -11.437 -8.370 3.345 1.00 0.00 H new ATOM 155 N LEU A 178 -5.632 -3.921 -0.302 1.00 0.00 N ATOM 156 CA LEU A 178 -4.627 -3.252 -1.185 1.00 0.00 C ATOM 157 C LEU A 178 -3.672 -2.439 -0.313 1.00 0.00 C ATOM 158 O LEU A 178 -2.471 -2.523 -0.458 1.00 0.00 O ATOM 159 CB LEU A 178 -5.422 -2.339 -2.130 1.00 0.00 C ATOM 160 CG LEU A 178 -5.958 -3.147 -3.317 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.938 -2.291 -4.125 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.793 -3.565 -4.221 1.00 0.00 C ATOM 0 H LEU A 178 -6.583 -3.564 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.035 -3.965 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.249 -1.877 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.785 -1.531 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.470 -4.034 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.317 -2.869 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.770 -1.991 -3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.426 -1.403 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.175 -4.140 -5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.281 -2.676 -4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.093 -4.177 -3.653 1.00 0.00 H new ATOM 174 N LEU A 179 -4.216 -1.670 0.599 1.00 0.00 N ATOM 175 CA LEU A 179 -3.369 -0.847 1.519 1.00 0.00 C ATOM 176 C LEU A 179 -2.575 -1.800 2.416 1.00 0.00 C ATOM 177 O LEU A 179 -1.387 -1.616 2.601 1.00 0.00 O ATOM 178 CB LEU A 179 -4.337 0.023 2.341 1.00 0.00 C ATOM 179 CG LEU A 179 -3.858 1.483 2.401 1.00 0.00 C ATOM 180 CD1 LEU A 179 -2.433 1.563 2.959 1.00 0.00 C ATOM 181 CD2 LEU A 179 -3.896 2.106 1.001 1.00 0.00 C ATOM 0 H LEU A 179 -5.221 -1.577 0.747 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.660 -0.210 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.332 -0.018 1.898 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.421 -0.377 3.352 1.00 0.00 H new ATOM 0 HG LEU A 179 -4.526 2.035 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -2.113 2.605 2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -2.412 1.144 3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -1.758 0.997 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -3.555 3.140 1.054 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.244 1.542 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -4.916 2.079 0.618 1.00 0.00 H new ATOM 193 N ALA A 180 -3.215 -2.824 2.953 1.00 0.00 N ATOM 194 CA ALA A 180 -2.484 -3.804 3.820 1.00 0.00 C ATOM 195 C ALA A 180 -1.346 -4.406 2.987 1.00 0.00 C ATOM 196 O ALA A 180 -0.227 -4.522 3.452 1.00 0.00 O ATOM 197 CB ALA A 180 -3.501 -4.884 4.207 1.00 0.00 C ATOM 0 H ALA A 180 -4.208 -3.018 2.825 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.063 -3.347 4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.019 -5.627 4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.329 -4.427 4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.879 -5.367 3.306 1.00 0.00 H new ATOM 203 N LEU A 181 -1.637 -4.763 1.751 1.00 0.00 N ATOM 204 CA LEU A 181 -0.587 -5.337 0.854 1.00 0.00 C ATOM 205 C LEU A 181 0.456 -4.248 0.576 1.00 0.00 C ATOM 206 O LEU A 181 1.639 -4.491 0.692 1.00 0.00 O ATOM 207 CB LEU A 181 -1.311 -5.747 -0.436 1.00 0.00 C ATOM 208 CG LEU A 181 -0.342 -6.474 -1.378 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.823 -7.908 -1.615 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.278 -5.733 -2.718 1.00 0.00 C ATOM 0 H LEU A 181 -2.562 -4.679 1.329 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.075 -6.194 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.154 -6.396 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.717 -4.864 -0.930 1.00 0.00 H new ATOM 0 HG LEU A 181 0.648 -6.497 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.130 -8.418 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.866 -8.439 -0.664 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.815 -7.889 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 181 0.410 -6.250 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.271 -5.708 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 181 0.072 -4.714 -2.554 1.00 0.00 H new ATOM 222 N LEU A 182 0.019 -3.053 0.223 1.00 0.00 N ATOM 223 CA LEU A 182 0.970 -1.921 -0.060 1.00 0.00 C ATOM 224 C LEU A 182 1.922 -1.683 1.131 1.00 0.00 C ATOM 225 O LEU A 182 2.999 -1.148 0.962 1.00 0.00 O ATOM 226 CB LEU A 182 0.084 -0.688 -0.313 1.00 0.00 C ATOM 227 CG LEU A 182 0.079 -0.291 -1.798 1.00 0.00 C ATOM 228 CD1 LEU A 182 1.412 0.359 -2.178 1.00 0.00 C ATOM 229 CD2 LEU A 182 -0.161 -1.519 -2.686 1.00 0.00 C ATOM 0 H LEU A 182 -0.967 -2.813 0.118 1.00 0.00 H new ATOM 0 HA LEU A 182 1.606 -2.140 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.935 -0.899 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.443 0.148 0.287 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.729 0.423 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.395 0.635 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 182 1.568 1.251 -1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.224 -0.346 -2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.161 -1.216 -3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.631 -2.249 -2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -1.124 -1.965 -2.437 1.00 0.00 H new ATOM 241 N SER A 183 1.552 -2.085 2.324 1.00 0.00 N ATOM 242 CA SER A 183 2.461 -1.896 3.498 1.00 0.00 C ATOM 243 C SER A 183 3.484 -3.048 3.538 1.00 0.00 C ATOM 244 O SER A 183 4.537 -2.936 4.137 1.00 0.00 O ATOM 245 CB SER A 183 1.562 -1.925 4.735 1.00 0.00 C ATOM 246 OG SER A 183 2.357 -1.658 5.884 1.00 0.00 O ATOM 0 H SER A 183 0.661 -2.535 2.535 1.00 0.00 H new ATOM 0 HA SER A 183 3.018 -0.960 3.445 1.00 0.00 H new ATOM 0 HB2 SER A 183 0.769 -1.182 4.643 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.079 -2.898 4.828 1.00 0.00 H new ATOM 0 HG SER A 183 1.791 -1.672 6.684 1.00 0.00 H new ATOM 252 N CYS A 184 3.165 -4.151 2.899 1.00 0.00 N ATOM 253 CA CYS A 184 4.072 -5.338 2.862 1.00 0.00 C ATOM 254 C CYS A 184 4.916 -5.358 1.575 1.00 0.00 C ATOM 255 O CYS A 184 6.027 -5.850 1.593 1.00 0.00 O ATOM 256 CB CYS A 184 3.141 -6.552 2.915 1.00 0.00 C ATOM 257 SG CYS A 184 2.464 -6.726 4.586 1.00 0.00 S ATOM 0 H CYS A 184 2.290 -4.277 2.390 1.00 0.00 H new ATOM 0 HA CYS A 184 4.782 -5.326 3.689 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.332 -6.434 2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.687 -7.454 2.637 1.00 0.00 H new ATOM 0 HG CYS A 184 1.672 -7.756 4.628 1.00 0.00 H new ATOM 263 N ILE A 185 4.415 -4.841 0.465 1.00 0.00 N ATOM 264 CA ILE A 185 5.228 -4.857 -0.809 1.00 0.00 C ATOM 265 C ILE A 185 6.404 -3.862 -0.735 1.00 0.00 C ATOM 266 O ILE A 185 7.344 -3.955 -1.502 1.00 0.00 O ATOM 267 CB ILE A 185 4.296 -4.575 -2.029 1.00 0.00 C ATOM 268 CG1 ILE A 185 4.324 -3.104 -2.494 1.00 0.00 C ATOM 269 CG2 ILE A 185 2.841 -4.993 -1.785 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.970 -2.145 -1.364 1.00 0.00 C ATOM 0 H ILE A 185 3.492 -4.415 0.386 1.00 0.00 H new ATOM 0 HA ILE A 185 5.668 -5.846 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 185 4.710 -5.196 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.315 -2.863 -2.878 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.622 -2.970 -3.317 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.245 -4.771 -2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.799 -6.063 -1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.443 -4.443 -0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 185 4.001 -1.120 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 185 2.968 -2.368 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.687 -2.260 -0.551 1.00 0.00 H new ATOM 282 N THR A 186 6.350 -2.926 0.182 1.00 0.00 N ATOM 283 CA THR A 186 7.443 -1.909 0.343 1.00 0.00 C ATOM 284 C THR A 186 8.721 -2.538 0.933 1.00 0.00 C ATOM 285 O THR A 186 9.803 -2.011 0.747 1.00 0.00 O ATOM 286 CB THR A 186 6.888 -0.836 1.299 1.00 0.00 C ATOM 287 OG1 THR A 186 5.923 -1.407 2.180 1.00 0.00 O ATOM 288 CG2 THR A 186 6.235 0.287 0.491 1.00 0.00 C ATOM 0 H THR A 186 5.578 -2.820 0.841 1.00 0.00 H new ATOM 0 HA THR A 186 7.723 -1.490 -0.623 1.00 0.00 H new ATOM 0 HB THR A 186 7.712 -0.434 1.888 1.00 0.00 H new ATOM 0 HG1 THR A 186 5.023 -1.246 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.844 1.044 1.171 1.00 0.00 H new ATOM 0 HG22 THR A 186 6.976 0.739 -0.168 1.00 0.00 H new ATOM 0 HG23 THR A 186 5.419 -0.121 -0.106 1.00 0.00 H new ATOM 296 N VAL A 187 8.615 -3.644 1.639 1.00 0.00 N ATOM 297 CA VAL A 187 9.834 -4.285 2.231 1.00 0.00 C ATOM 298 C VAL A 187 10.658 -5.010 1.144 1.00 0.00 C ATOM 299 O VAL A 187 11.831 -4.719 1.010 1.00 0.00 O ATOM 300 CB VAL A 187 9.327 -5.252 3.319 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.467 -6.155 3.806 1.00 0.00 C ATOM 302 CG2 VAL A 187 8.796 -4.448 4.511 1.00 0.00 C ATOM 0 H VAL A 187 7.738 -4.128 1.829 1.00 0.00 H new ATOM 0 HA VAL A 187 10.507 -3.545 2.665 1.00 0.00 H new ATOM 0 HB VAL A 187 8.534 -5.867 2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 187 10.092 -6.832 4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.855 -6.735 2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 187 11.265 -5.541 4.222 1.00 0.00 H new ATOM 0 HG21 VAL A 187 8.437 -5.132 5.280 1.00 0.00 H new ATOM 0 HG22 VAL A 187 9.596 -3.830 4.919 1.00 0.00 H new ATOM 0 HG23 VAL A 187 7.976 -3.809 4.183 1.00 0.00 H new ATOM 312 N PRO A 188 10.049 -5.922 0.403 1.00 0.00 N ATOM 313 CA PRO A 188 10.794 -6.659 -0.662 1.00 0.00 C ATOM 314 C PRO A 188 11.086 -5.796 -1.903 1.00 0.00 C ATOM 315 O PRO A 188 11.803 -6.237 -2.781 1.00 0.00 O ATOM 316 CB PRO A 188 9.872 -7.825 -1.014 1.00 0.00 C ATOM 317 CG PRO A 188 8.502 -7.363 -0.648 1.00 0.00 C ATOM 318 CD PRO A 188 8.645 -6.362 0.466 1.00 0.00 C ATOM 0 HA PRO A 188 11.778 -6.972 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 188 9.935 -8.071 -2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.145 -8.724 -0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.007 -6.912 -1.508 1.00 0.00 H new ATOM 0 HG3 PRO A 188 7.886 -8.204 -0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.962 -5.523 0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.415 -6.811 1.432 1.00 0.00 H new ATOM 326 N VAL A 189 10.560 -4.594 -1.997 1.00 0.00 N ATOM 327 CA VAL A 189 10.844 -3.745 -3.204 1.00 0.00 C ATOM 328 C VAL A 189 12.339 -3.391 -3.270 1.00 0.00 C ATOM 329 O VAL A 189 12.923 -3.336 -4.340 1.00 0.00 O ATOM 330 CB VAL A 189 9.932 -2.505 -3.099 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.554 -1.412 -2.220 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.689 -1.938 -4.502 1.00 0.00 C ATOM 0 H VAL A 189 9.952 -4.167 -1.298 1.00 0.00 H new ATOM 0 HA VAL A 189 10.628 -4.271 -4.134 1.00 0.00 H new ATOM 0 HB VAL A 189 8.994 -2.817 -2.639 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.880 -0.556 -2.172 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.717 -1.802 -1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.507 -1.100 -2.647 1.00 0.00 H new ATOM 0 HG21 VAL A 189 9.045 -1.061 -4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.641 -1.654 -4.950 1.00 0.00 H new ATOM 0 HG23 VAL A 189 9.208 -2.694 -5.122 1.00 0.00 H new ATOM 342 N SER A 190 12.955 -3.172 -2.133 1.00 0.00 N ATOM 343 CA SER A 190 14.417 -2.839 -2.106 1.00 0.00 C ATOM 344 C SER A 190 15.214 -4.059 -2.580 1.00 0.00 C ATOM 345 O SER A 190 16.170 -3.935 -3.321 1.00 0.00 O ATOM 346 CB SER A 190 14.753 -2.501 -0.651 1.00 0.00 C ATOM 347 OG SER A 190 14.391 -1.149 -0.388 1.00 0.00 O ATOM 0 H SER A 190 12.507 -3.210 -1.218 1.00 0.00 H new ATOM 0 HA SER A 190 14.664 -2.002 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.219 -3.171 0.023 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.818 -2.647 -0.468 1.00 0.00 H new ATOM 0 HG SER A 190 14.603 -0.929 0.543 1.00 0.00 H new ATOM 353 N ALA A 191 14.801 -5.230 -2.156 1.00 0.00 N ATOM 354 CA ALA A 191 15.489 -6.499 -2.559 1.00 0.00 C ATOM 355 C ALA A 191 15.330 -6.723 -4.067 1.00 0.00 C ATOM 356 O ALA A 191 16.223 -7.228 -4.718 1.00 0.00 O ATOM 357 CB ALA A 191 14.806 -7.617 -1.765 1.00 0.00 C ATOM 0 H ALA A 191 14.002 -5.362 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 191 16.558 -6.468 -2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.265 -8.574 -2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 191 14.921 -7.428 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 191 13.746 -7.646 -2.016 1.00 0.00 H new ATOM 363 N ALA A 192 14.206 -6.338 -4.620 1.00 0.00 N ATOM 364 CA ALA A 192 13.972 -6.504 -6.091 1.00 0.00 C ATOM 365 C ALA A 192 14.948 -5.606 -6.868 1.00 0.00 C ATOM 366 O ALA A 192 15.462 -5.990 -7.902 1.00 0.00 O ATOM 367 CB ALA A 192 12.525 -6.067 -6.333 1.00 0.00 C ATOM 0 H ALA A 192 13.432 -5.911 -4.111 1.00 0.00 H new ATOM 0 HA ALA A 192 14.133 -7.529 -6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 192 12.288 -6.164 -7.392 1.00 0.00 H new ATOM 0 HB2 ALA A 192 11.852 -6.698 -5.752 1.00 0.00 H new ATOM 0 HB3 ALA A 192 12.403 -5.028 -6.028 1.00 0.00 H new ATOM 373 N GLN A 193 15.204 -4.418 -6.361 1.00 0.00 N ATOM 374 CA GLN A 193 16.148 -3.474 -7.040 1.00 0.00 C ATOM 375 C GLN A 193 17.593 -3.981 -6.907 1.00 0.00 C ATOM 376 O GLN A 193 18.377 -3.850 -7.827 1.00 0.00 O ATOM 377 CB GLN A 193 15.975 -2.125 -6.331 1.00 0.00 C ATOM 378 CG GLN A 193 15.069 -1.214 -7.167 1.00 0.00 C ATOM 379 CD GLN A 193 15.883 -0.564 -8.293 1.00 0.00 C ATOM 380 OE1 GLN A 193 15.684 -0.865 -9.453 1.00 0.00 O ATOM 381 NE2 GLN A 193 16.799 0.319 -8.001 1.00 0.00 N ATOM 0 H GLN A 193 14.794 -4.062 -5.498 1.00 0.00 H new ATOM 0 HA GLN A 193 15.938 -3.388 -8.106 1.00 0.00 H new ATOM 0 HB2 GLN A 193 15.542 -2.276 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 193 16.947 -1.653 -6.185 1.00 0.00 H new ATOM 0 HG2 GLN A 193 14.246 -1.791 -7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 193 14.628 -0.444 -6.534 1.00 0.00 H new ATOM 0 HE21 GLN A 193 16.969 0.575 -7.028 1.00 0.00 H new ATOM 0 HE22 GLN A 193 17.344 0.753 -8.745 1.00 0.00 H new ATOM 390 N VAL A 194 17.948 -4.561 -5.778 1.00 0.00 N ATOM 391 CA VAL A 194 19.348 -5.081 -5.602 1.00 0.00 C ATOM 392 C VAL A 194 19.496 -6.506 -6.176 1.00 0.00 C ATOM 393 O VAL A 194 20.576 -7.067 -6.156 1.00 0.00 O ATOM 394 CB VAL A 194 19.662 -5.055 -4.092 1.00 0.00 C ATOM 395 CG1 VAL A 194 19.595 -3.621 -3.559 1.00 0.00 C ATOM 396 CG2 VAL A 194 18.681 -5.932 -3.304 1.00 0.00 C ATOM 0 H VAL A 194 17.332 -4.696 -4.976 1.00 0.00 H new ATOM 0 HA VAL A 194 20.053 -4.455 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 194 20.669 -5.450 -3.959 1.00 0.00 H new ATOM 0 HG11 VAL A 194 19.819 -3.619 -2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 194 20.324 -3.003 -4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 194 18.595 -3.219 -3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.929 -5.893 -2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 194 17.665 -5.566 -3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 194 18.751 -6.962 -3.655 1.00 0.00 H new ATOM 406 N LYS A 195 18.430 -7.089 -6.684 1.00 0.00 N ATOM 407 CA LYS A 195 18.503 -8.470 -7.262 1.00 0.00 C ATOM 408 C LYS A 195 18.644 -8.404 -8.791 1.00 0.00 C ATOM 409 O LYS A 195 17.941 -7.621 -9.414 1.00 0.00 O ATOM 410 CB LYS A 195 17.187 -9.149 -6.847 1.00 0.00 C ATOM 411 CG LYS A 195 17.054 -10.537 -7.493 1.00 0.00 C ATOM 412 CD LYS A 195 18.187 -11.461 -7.027 1.00 0.00 C ATOM 413 CE LYS A 195 17.938 -11.915 -5.584 1.00 0.00 C ATOM 414 NZ LYS A 195 19.290 -12.142 -4.995 1.00 0.00 N ATOM 415 OXT LYS A 195 19.456 -9.148 -9.311 1.00 0.00 O ATOM 0 H LYS A 195 17.505 -6.660 -6.722 1.00 0.00 H new ATOM 0 HA LYS A 195 19.368 -9.026 -6.901 1.00 0.00 H new ATOM 0 HB2 LYS A 195 17.150 -9.244 -5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 195 16.343 -8.525 -7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 195 16.090 -10.974 -7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 195 17.078 -10.443 -8.579 1.00 0.00 H new ATOM 0 HD2 LYS A 195 18.252 -12.329 -7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 195 19.142 -10.940 -7.093 1.00 0.00 H new ATOM 0 HE2 LYS A 195 17.389 -11.158 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 195 17.341 -12.827 -5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 19.191 -12.455 -4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 19.788 -12.873 -5.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 19.835 -11.257 -5.025 1.00 0.00 H new TER 429 LYS A 195