USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 230 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: B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: B 186 THR OG1 : rot 83:sc= 0.767 USER MOD Single : A 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 ASN : amide:sc= -0.236 K(o=-0.24,f=-0.88) USER MOD Single : A 185 MET CE :methyl -150:sc= -0.378 (180deg=-2.87!) USER MOD Single : A 186 THR OG1 : rot 83:sc= 0.715 USER MOD Single : A 188 THR OG1 : rot 173:sc= -0.952! USER MOD Single : A 192 GLN : amide:sc= -2.64! C(o=-2.6!,f=-4.3!) USER MOD Single : B 183 ASN : amide:sc= -0.356 K(o=-0.36,f=-0.97) USER MOD Single : B 185 MET CE :methyl -150:sc= -0.741 (180deg=-3.37!) USER MOD Single : B 188 THR OG1 : rot 174:sc= -1.09! USER MOD Single : B 192 GLN : amide:sc= -3.96! C(o=-4!,f=-4.5!) USER MOD Single : B 193 ASN : amide:sc= -1.2! C(o=-1.2!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.523 140.308 23.627 1.00 0.00 N ATOM 72 CA GLU A 180 113.971 139.187 24.447 1.00 0.00 C ATOM 73 C GLU A 180 112.812 138.242 24.745 1.00 0.00 C ATOM 74 O GLU A 180 112.962 137.021 24.682 1.00 0.00 O ATOM 75 CB GLU A 180 114.554 139.707 25.764 1.00 0.00 C ATOM 76 CG GLU A 180 115.888 140.403 25.492 1.00 0.00 C ATOM 77 CD GLU A 180 116.393 141.078 26.763 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.613 141.205 27.693 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.551 141.459 26.788 1.00 0.00 O ATOM 0 HA GLU A 180 114.737 138.642 23.896 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.858 140.403 26.233 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.698 138.882 26.461 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.621 139.677 25.140 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.767 141.143 24.701 1.00 0.00 H new ATOM 86 N VAL A 181 111.652 138.813 25.054 1.00 0.00 N ATOM 87 CA VAL A 181 110.471 138.009 25.352 1.00 0.00 C ATOM 88 C VAL A 181 110.121 137.123 24.158 1.00 0.00 C ATOM 89 O VAL A 181 109.786 135.949 24.324 1.00 0.00 O ATOM 90 CB VAL A 181 109.289 138.922 25.678 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.010 138.086 25.776 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.542 139.623 27.014 1.00 0.00 C ATOM 0 H VAL A 181 111.504 139.821 25.105 1.00 0.00 H new ATOM 0 HA VAL A 181 110.686 137.376 26.213 1.00 0.00 H new ATOM 0 HB VAL A 181 109.177 139.667 24.890 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.167 138.737 26.008 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.830 137.584 24.825 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.122 137.341 26.564 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.700 140.275 27.248 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.653 138.877 27.801 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.453 140.218 26.946 1.00 0.00 H new ATOM 102 N LYS A 182 110.195 137.693 22.961 1.00 0.00 N ATOM 103 CA LYS A 182 109.900 136.939 21.748 1.00 0.00 C ATOM 104 C LYS A 182 110.899 135.798 21.571 1.00 0.00 C ATOM 105 O LYS A 182 110.535 134.705 21.135 1.00 0.00 O ATOM 106 CB LYS A 182 109.957 137.865 20.530 1.00 0.00 C ATOM 107 CG LYS A 182 108.536 138.290 20.145 1.00 0.00 C ATOM 108 CD LYS A 182 107.881 137.183 19.315 1.00 0.00 C ATOM 109 CE LYS A 182 108.222 137.384 17.836 1.00 0.00 C ATOM 110 NZ LYS A 182 107.653 136.263 17.038 1.00 0.00 N ATOM 0 H LYS A 182 110.455 138.667 22.804 1.00 0.00 H new ATOM 0 HA LYS A 182 108.898 136.519 21.837 1.00 0.00 H new ATOM 0 HB2 LYS A 182 110.562 138.743 20.755 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.435 137.355 19.694 1.00 0.00 H new ATOM 0 HG2 LYS A 182 107.947 138.484 21.042 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.564 139.219 19.575 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.231 136.207 19.650 1.00 0.00 H new ATOM 0 HD3 LYS A 182 106.800 137.200 19.456 1.00 0.00 H new ATOM 0 HE2 LYS A 182 107.820 138.335 17.485 1.00 0.00 H new ATOM 0 HE3 LYS A 182 109.303 137.427 17.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 107.885 136.399 16.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 108.057 135.363 17.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 106.620 136.243 17.155 1.00 0.00 H new ATOM 124 N ASN A 183 112.158 136.064 21.909 1.00 0.00 N ATOM 125 CA ASN A 183 113.200 135.053 21.766 1.00 0.00 C ATOM 126 C ASN A 183 112.864 133.817 22.594 1.00 0.00 C ATOM 127 O ASN A 183 112.915 132.692 22.093 1.00 0.00 O ATOM 128 CB ASN A 183 114.542 135.626 22.232 1.00 0.00 C ATOM 129 CG ASN A 183 115.642 134.584 22.054 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.787 133.685 22.882 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.430 134.651 21.015 1.00 0.00 N ATOM 0 H ASN A 183 112.478 136.959 22.279 1.00 0.00 H new ATOM 0 HA ASN A 183 113.265 134.768 20.716 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.783 136.522 21.661 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.477 135.923 23.279 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.167 133.958 20.889 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.308 135.397 20.330 1.00 0.00 H new ATOM 138 N TRP A 184 112.516 134.030 23.858 1.00 0.00 N ATOM 139 CA TRP A 184 112.159 132.925 24.739 1.00 0.00 C ATOM 140 C TRP A 184 110.804 132.341 24.357 1.00 0.00 C ATOM 141 O TRP A 184 110.643 131.127 24.264 1.00 0.00 O ATOM 142 CB TRP A 184 112.117 133.408 26.190 1.00 0.00 C ATOM 143 CG TRP A 184 111.415 132.395 27.038 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.011 131.388 27.705 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.986 132.271 27.303 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.049 130.655 28.376 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.783 131.161 28.156 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.860 133.009 26.896 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.508 130.794 28.588 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.576 132.642 27.327 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.400 131.536 28.172 1.00 0.00 C ATOM 0 H TRP A 184 112.474 134.951 24.293 1.00 0.00 H new ATOM 0 HA TRP A 184 112.915 132.147 24.634 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.130 133.567 26.560 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.602 134.367 26.250 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.072 131.185 27.714 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.249 129.843 28.960 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.984 133.864 26.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.379 129.942 29.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.718 133.214 27.006 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.409 131.259 28.500 1.00 0.00 H new ATOM 162 N MET A 185 109.831 133.223 24.130 1.00 0.00 N ATOM 163 CA MET A 185 108.487 132.778 23.793 1.00 0.00 C ATOM 164 C MET A 185 108.513 131.875 22.564 1.00 0.00 C ATOM 165 O MET A 185 107.878 130.821 22.546 1.00 0.00 O ATOM 166 CB MET A 185 107.596 133.995 23.506 1.00 0.00 C ATOM 167 CG MET A 185 106.149 133.535 23.316 1.00 0.00 C ATOM 168 SD MET A 185 105.058 134.980 23.286 1.00 0.00 S ATOM 169 CE MET A 185 105.265 135.452 25.022 1.00 0.00 C ATOM 0 H MET A 185 109.949 134.235 24.173 1.00 0.00 H new ATOM 0 HA MET A 185 108.087 132.216 24.637 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.657 134.706 24.330 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.945 134.512 22.612 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.053 132.974 22.386 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.860 132.864 24.125 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.355 135.935 25.379 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.461 134.562 25.620 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.103 136.143 25.114 1.00 0.00 H new ATOM 179 N THR A 186 109.257 132.291 21.543 1.00 0.00 N ATOM 180 CA THR A 186 109.325 131.523 20.311 1.00 0.00 C ATOM 181 C THR A 186 110.175 130.274 20.483 1.00 0.00 C ATOM 182 O THR A 186 109.696 129.156 20.305 1.00 0.00 O ATOM 183 CB THR A 186 109.925 132.392 19.191 1.00 0.00 C ATOM 184 OG1 THR A 186 109.121 133.549 19.009 1.00 0.00 O ATOM 185 CG2 THR A 186 109.973 131.591 17.889 1.00 0.00 C ATOM 0 H THR A 186 109.814 133.146 21.546 1.00 0.00 H new ATOM 0 HA THR A 186 108.312 131.218 20.049 1.00 0.00 H new ATOM 0 HB THR A 186 110.936 132.692 19.466 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.377 134.231 19.664 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.398 132.208 17.098 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.592 130.705 18.030 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.964 131.288 17.611 1.00 0.00 H new ATOM 193 N GLU A 187 111.439 130.472 20.854 1.00 0.00 N ATOM 194 CA GLU A 187 112.357 129.352 20.982 1.00 0.00 C ATOM 195 C GLU A 187 111.861 128.351 22.015 1.00 0.00 C ATOM 196 O GLU A 187 111.819 127.148 21.756 1.00 0.00 O ATOM 197 CB GLU A 187 113.744 129.868 21.404 1.00 0.00 C ATOM 198 CG GLU A 187 114.361 130.674 20.259 1.00 0.00 C ATOM 199 CD GLU A 187 115.682 131.291 20.709 1.00 0.00 C ATOM 200 OE1 GLU A 187 115.980 131.210 21.889 1.00 0.00 O ATOM 201 OE2 GLU A 187 116.376 131.835 19.866 1.00 0.00 O ATOM 0 H GLU A 187 111.842 131.384 21.067 1.00 0.00 H new ATOM 0 HA GLU A 187 112.420 128.852 20.016 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.656 130.490 22.295 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.392 129.030 21.663 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.527 130.028 19.397 1.00 0.00 H new ATOM 0 HG3 GLU A 187 113.673 131.458 19.943 1.00 0.00 H new ATOM 208 N THR A 188 111.472 128.858 23.182 1.00 0.00 N ATOM 209 CA THR A 188 111.030 127.987 24.260 1.00 0.00 C ATOM 210 C THR A 188 109.784 127.210 23.861 1.00 0.00 C ATOM 211 O THR A 188 109.748 125.981 23.959 1.00 0.00 O ATOM 212 CB THR A 188 110.723 128.827 25.511 1.00 0.00 C ATOM 213 OG1 THR A 188 111.808 129.709 25.763 1.00 0.00 O ATOM 214 CG2 THR A 188 110.528 127.902 26.714 1.00 0.00 C ATOM 0 H THR A 188 111.455 129.854 23.401 1.00 0.00 H new ATOM 0 HA THR A 188 111.830 127.277 24.472 1.00 0.00 H new ATOM 0 HB THR A 188 109.813 129.404 25.348 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.572 130.318 26.493 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.311 128.498 27.600 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.697 127.223 26.520 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.437 127.324 26.880 1.00 0.00 H new ATOM 222 N LEU A 189 108.767 127.930 23.395 1.00 0.00 N ATOM 223 CA LEU A 189 107.506 127.299 23.017 1.00 0.00 C ATOM 224 C LEU A 189 107.672 126.498 21.733 1.00 0.00 C ATOM 225 O LEU A 189 106.983 125.503 21.516 1.00 0.00 O ATOM 226 CB LEU A 189 106.428 128.366 22.827 1.00 0.00 C ATOM 227 CG LEU A 189 106.271 129.171 24.122 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.201 130.248 23.921 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.843 128.236 25.254 1.00 0.00 C ATOM 0 H LEU A 189 108.790 128.942 23.271 1.00 0.00 H new ATOM 0 HA LEU A 189 107.205 126.619 23.814 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.698 129.029 22.005 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.481 127.897 22.560 1.00 0.00 H new ATOM 0 HG LEU A 189 107.221 129.641 24.378 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.086 130.823 24.840 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.502 130.913 23.112 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.252 129.775 23.668 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.731 128.808 26.175 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.892 127.768 24.999 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.600 127.465 25.395 1.00 0.00 H new ATOM 241 N LEU A 190 108.585 126.946 20.878 1.00 0.00 N ATOM 242 CA LEU A 190 108.848 126.252 19.623 1.00 0.00 C ATOM 243 C LEU A 190 109.391 124.850 19.890 1.00 0.00 C ATOM 244 O LEU A 190 109.003 123.887 19.230 1.00 0.00 O ATOM 245 CB LEU A 190 109.853 127.044 18.787 1.00 0.00 C ATOM 246 CG LEU A 190 110.226 126.242 17.538 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.969 125.964 16.713 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.222 127.043 16.698 1.00 0.00 C ATOM 0 H LEU A 190 109.152 127.781 21.029 1.00 0.00 H new ATOM 0 HA LEU A 190 107.911 126.166 19.073 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.426 128.005 18.500 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.745 127.255 19.376 1.00 0.00 H new ATOM 0 HG LEU A 190 110.679 125.296 17.836 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.236 125.393 15.824 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.260 125.393 17.312 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.514 126.908 16.414 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.489 126.473 15.808 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.769 127.989 16.401 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.119 127.239 17.286 1.00 0.00 H new ATOM 260 N VAL A 191 110.306 124.751 20.850 1.00 0.00 N ATOM 261 CA VAL A 191 110.908 123.466 21.179 1.00 0.00 C ATOM 262 C VAL A 191 109.876 122.514 21.770 1.00 0.00 C ATOM 263 O VAL A 191 109.746 121.372 21.329 1.00 0.00 O ATOM 264 CB VAL A 191 112.049 123.669 22.182 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.539 122.309 22.684 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.205 124.405 21.500 1.00 0.00 C ATOM 0 H VAL A 191 110.643 125.536 21.407 1.00 0.00 H new ATOM 0 HA VAL A 191 111.298 123.028 20.260 1.00 0.00 H new ATOM 0 HB VAL A 191 111.688 124.259 23.024 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.350 122.455 23.397 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.718 121.784 23.171 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.898 121.718 21.842 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.016 124.549 22.214 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.564 123.816 20.656 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.859 125.375 21.143 1.00 0.00 H new ATOM 276 N GLN A 192 109.139 122.996 22.766 1.00 0.00 N ATOM 277 CA GLN A 192 108.133 122.169 23.424 1.00 0.00 C ATOM 278 C GLN A 192 106.954 121.916 22.490 1.00 0.00 C ATOM 279 O GLN A 192 106.219 120.943 22.653 1.00 0.00 O ATOM 280 CB GLN A 192 107.642 122.863 24.697 1.00 0.00 C ATOM 281 CG GLN A 192 106.663 123.980 24.328 1.00 0.00 C ATOM 282 CD GLN A 192 105.249 123.418 24.220 1.00 0.00 C ATOM 283 OE1 GLN A 192 104.892 122.489 24.945 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.419 123.927 23.353 1.00 0.00 N ATOM 0 H GLN A 192 109.218 123.945 23.132 1.00 0.00 H new ATOM 0 HA GLN A 192 108.586 121.212 23.684 1.00 0.00 H new ATOM 0 HB2 GLN A 192 107.155 122.141 25.352 1.00 0.00 H new ATOM 0 HB3 GLN A 192 108.488 123.274 25.248 1.00 0.00 H new ATOM 0 HG2 GLN A 192 106.694 124.766 25.082 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.956 124.434 23.382 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.716 124.697 22.753 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.472 123.556 23.274 1.00 0.00 H new ATOM 378 N GLU B 180 111.478 141.856 32.656 1.00 0.00 N ATOM 379 CA GLU B 180 110.279 142.006 31.840 1.00 0.00 C ATOM 380 C GLU B 180 109.644 140.649 31.560 1.00 0.00 C ATOM 381 O GLU B 180 108.422 140.499 31.626 1.00 0.00 O ATOM 382 CB GLU B 180 110.633 142.686 30.514 1.00 0.00 C ATOM 383 CG GLU B 180 110.966 144.157 30.766 1.00 0.00 C ATOM 384 CD GLU B 180 111.513 144.794 29.493 1.00 0.00 C ATOM 385 OE1 GLU B 180 111.867 144.054 28.589 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.570 146.011 29.440 1.00 0.00 O ATOM 0 HA GLU B 180 109.566 142.621 32.389 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.483 142.184 30.052 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.798 142.606 29.818 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.073 144.689 31.094 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.699 144.240 31.568 1.00 0.00 H new ATOM 393 N VAL B 181 110.479 139.661 31.261 1.00 0.00 N ATOM 394 CA VAL B 181 109.988 138.317 30.973 1.00 0.00 C ATOM 395 C VAL B 181 109.218 137.767 32.172 1.00 0.00 C ATOM 396 O VAL B 181 108.163 137.153 32.012 1.00 0.00 O ATOM 397 CB VAL B 181 111.159 137.391 30.648 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.660 135.948 30.552 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.778 137.805 29.311 1.00 0.00 C ATOM 0 H VAL B 181 111.493 139.763 31.212 1.00 0.00 H new ATOM 0 HA VAL B 181 109.319 138.368 30.114 1.00 0.00 H new ATOM 0 HB VAL B 181 111.908 137.464 31.436 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.496 135.288 30.320 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.217 135.652 31.503 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.910 135.874 29.764 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.614 137.146 29.077 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.027 137.732 28.524 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.135 138.833 29.378 1.00 0.00 H new ATOM 409 N LYS B 182 109.755 137.987 33.367 1.00 0.00 N ATOM 410 CA LYS B 182 109.099 137.523 34.583 1.00 0.00 C ATOM 411 C LYS B 182 107.745 138.205 34.757 1.00 0.00 C ATOM 412 O LYS B 182 106.776 137.579 35.188 1.00 0.00 O ATOM 413 CB LYS B 182 109.983 137.821 35.798 1.00 0.00 C ATOM 414 CG LYS B 182 110.752 136.557 36.193 1.00 0.00 C ATOM 415 CD LYS B 182 109.849 135.651 37.034 1.00 0.00 C ATOM 416 CE LYS B 182 109.951 136.055 38.507 1.00 0.00 C ATOM 417 NZ LYS B 182 108.999 135.241 39.312 1.00 0.00 N ATOM 0 H LYS B 182 110.635 138.479 33.519 1.00 0.00 H new ATOM 0 HA LYS B 182 108.942 136.447 34.501 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.680 138.626 35.565 1.00 0.00 H new ATOM 0 HB3 LYS B 182 109.370 138.162 36.632 1.00 0.00 H new ATOM 0 HG2 LYS B 182 111.086 136.028 35.300 1.00 0.00 H new ATOM 0 HG3 LYS B 182 111.645 136.824 36.758 1.00 0.00 H new ATOM 0 HD2 LYS B 182 108.816 135.732 36.694 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.144 134.609 36.910 1.00 0.00 H new ATOM 0 HE2 LYS B 182 110.969 135.905 38.867 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.726 137.115 38.621 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.068 135.515 40.313 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.029 135.406 38.974 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 109.234 134.233 39.212 1.00 0.00 H new ATOM 431 N ASN B 183 107.689 139.492 34.421 1.00 0.00 N ATOM 432 CA ASN B 183 106.450 140.248 34.564 1.00 0.00 C ATOM 433 C ASN B 183 105.334 139.612 33.743 1.00 0.00 C ATOM 434 O ASN B 183 104.238 139.373 34.253 1.00 0.00 O ATOM 435 CB ASN B 183 106.668 141.689 34.092 1.00 0.00 C ATOM 436 CG ASN B 183 105.386 142.494 34.269 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.475 142.402 33.446 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.258 143.284 35.300 1.00 0.00 N ATOM 0 H ASN B 183 108.476 140.026 34.053 1.00 0.00 H new ATOM 0 HA ASN B 183 106.161 140.242 35.615 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.477 142.148 34.660 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.970 141.696 33.045 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.403 143.826 35.424 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.013 143.360 35.981 1.00 0.00 H new ATOM 445 N TRP B 184 105.620 139.331 32.478 1.00 0.00 N ATOM 446 CA TRP B 184 104.638 138.702 31.605 1.00 0.00 C ATOM 447 C TRP B 184 104.412 137.247 32.003 1.00 0.00 C ATOM 448 O TRP B 184 103.276 136.792 32.108 1.00 0.00 O ATOM 449 CB TRP B 184 105.114 138.764 30.152 1.00 0.00 C ATOM 450 CG TRP B 184 104.305 137.824 29.314 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.178 138.144 28.651 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.542 136.408 29.059 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.706 137.025 27.990 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.513 135.928 28.215 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.540 135.506 29.468 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.475 134.598 27.793 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.504 134.167 29.047 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.474 133.714 28.209 1.00 0.00 C ATOM 0 H TRP B 184 106.518 139.527 32.036 1.00 0.00 H new ATOM 0 HA TRP B 184 103.697 139.243 31.705 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.017 139.781 29.771 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.170 138.501 30.094 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.716 139.120 28.638 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.867 137.012 27.409 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.339 135.845 30.110 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.679 134.254 27.149 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.274 133.482 29.370 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.453 132.684 27.886 1.00 0.00 H new ATOM 469 N MET B 185 105.509 136.525 32.228 1.00 0.00 N ATOM 470 CA MET B 185 105.416 135.113 32.573 1.00 0.00 C ATOM 471 C MET B 185 104.548 134.917 33.810 1.00 0.00 C ATOM 472 O MET B 185 103.696 134.029 33.845 1.00 0.00 O ATOM 473 CB MET B 185 106.818 134.551 32.839 1.00 0.00 C ATOM 474 CG MET B 185 106.729 133.039 33.051 1.00 0.00 C ATOM 475 SD MET B 185 108.398 132.338 33.082 1.00 0.00 S ATOM 476 CE MET B 185 108.800 132.644 31.343 1.00 0.00 C ATOM 0 H MET B 185 106.460 136.891 32.178 1.00 0.00 H new ATOM 0 HA MET B 185 104.960 134.583 31.737 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.476 134.773 31.999 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.252 135.027 33.718 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.214 132.821 33.986 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.145 132.582 32.252 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.492 131.879 30.990 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.888 132.611 30.747 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.263 133.626 31.244 1.00 0.00 H new ATOM 486 N THR B 186 104.765 135.755 34.819 1.00 0.00 N ATOM 487 CA THR B 186 104.011 135.640 36.055 1.00 0.00 C ATOM 488 C THR B 186 102.589 136.153 35.885 1.00 0.00 C ATOM 489 O THR B 186 101.625 135.411 36.071 1.00 0.00 O ATOM 490 CB THR B 186 104.709 136.446 37.165 1.00 0.00 C ATOM 491 OG1 THR B 186 106.034 135.963 37.338 1.00 0.00 O ATOM 492 CG2 THR B 186 103.933 136.297 38.475 1.00 0.00 C ATOM 0 H THR B 186 105.449 136.511 34.803 1.00 0.00 H new ATOM 0 HA THR B 186 103.968 134.585 36.326 1.00 0.00 H new ATOM 0 HB THR B 186 104.740 137.499 36.884 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.621 136.373 36.669 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.430 136.869 39.259 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.918 136.671 38.341 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.898 135.245 38.760 1.00 0.00 H new ATOM 500 N GLU B 187 102.464 137.423 35.509 1.00 0.00 N ATOM 501 CA GLU B 187 101.151 138.035 35.381 1.00 0.00 C ATOM 502 C GLU B 187 100.299 137.296 34.361 1.00 0.00 C ATOM 503 O GLU B 187 99.144 136.960 34.630 1.00 0.00 O ATOM 504 CB GLU B 187 101.304 139.501 34.945 1.00 0.00 C ATOM 505 CG GLU B 187 101.939 140.310 36.078 1.00 0.00 C ATOM 506 CD GLU B 187 102.193 141.742 35.618 1.00 0.00 C ATOM 507 OE1 GLU B 187 102.045 141.998 34.435 1.00 0.00 O ATOM 508 OE2 GLU B 187 102.531 142.562 36.457 1.00 0.00 O ATOM 0 H GLU B 187 103.247 138.039 35.291 1.00 0.00 H new ATOM 0 HA GLU B 187 100.656 137.982 36.351 1.00 0.00 H new ATOM 0 HB2 GLU B 187 101.923 139.562 34.050 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.330 139.918 34.688 1.00 0.00 H new ATOM 0 HG2 GLU B 187 101.283 140.310 36.948 1.00 0.00 H new ATOM 0 HG3 GLU B 187 102.876 139.847 36.386 1.00 0.00 H new ATOM 515 N THR B 188 100.880 137.031 33.195 1.00 0.00 N ATOM 516 CA THR B 188 100.140 136.374 32.128 1.00 0.00 C ATOM 517 C THR B 188 99.701 134.977 32.544 1.00 0.00 C ATOM 518 O THR B 188 98.521 134.633 32.456 1.00 0.00 O ATOM 519 CB THR B 188 101.021 136.274 30.873 1.00 0.00 C ATOM 520 OG1 THR B 188 101.600 137.543 30.602 1.00 0.00 O ATOM 521 CG2 THR B 188 100.168 135.839 29.679 1.00 0.00 C ATOM 0 H THR B 188 101.848 137.258 32.968 1.00 0.00 H new ATOM 0 HA THR B 188 99.252 136.969 31.916 1.00 0.00 H new ATOM 0 HB THR B 188 101.809 135.540 31.041 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.234 137.461 29.859 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.795 135.769 28.790 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.722 134.866 29.886 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.379 136.572 29.509 1.00 0.00 H new ATOM 529 N LEU B 189 100.655 134.179 33.013 1.00 0.00 N ATOM 530 CA LEU B 189 100.364 132.803 33.407 1.00 0.00 C ATOM 531 C LEU B 189 99.556 132.774 34.696 1.00 0.00 C ATOM 532 O LEU B 189 98.768 131.860 34.928 1.00 0.00 O ATOM 533 CB LEU B 189 101.667 132.028 33.593 1.00 0.00 C ATOM 534 CG LEU B 189 102.475 132.065 32.291 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.782 131.288 32.486 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.663 131.420 31.168 1.00 0.00 C ATOM 0 H LEU B 189 101.629 134.457 33.129 1.00 0.00 H new ATOM 0 HA LEU B 189 99.776 132.334 32.618 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.248 132.463 34.406 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.452 130.996 33.871 1.00 0.00 H new ATOM 0 HG LEU B 189 102.698 133.099 32.028 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.360 131.311 31.562 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.361 131.745 33.288 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.555 130.254 32.746 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.238 131.446 30.242 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.441 130.385 31.428 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.731 131.968 31.032 1.00 0.00 H new ATOM 548 N LEU B 190 99.764 133.780 35.539 1.00 0.00 N ATOM 549 CA LEU B 190 99.032 133.874 36.796 1.00 0.00 C ATOM 550 C LEU B 190 97.537 134.044 36.532 1.00 0.00 C ATOM 551 O LEU B 190 96.705 133.425 37.198 1.00 0.00 O ATOM 552 CB LEU B 190 99.548 135.058 37.616 1.00 0.00 C ATOM 553 CG LEU B 190 98.686 135.227 38.869 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.737 133.947 39.703 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.220 136.398 39.698 1.00 0.00 C ATOM 0 H LEU B 190 100.429 134.536 35.376 1.00 0.00 H new ATOM 0 HA LEU B 190 99.188 132.952 37.357 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.588 134.893 37.897 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.520 135.968 37.017 1.00 0.00 H new ATOM 0 HG LEU B 190 97.655 135.426 38.576 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.123 134.069 40.595 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.358 133.113 39.113 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.767 133.745 39.997 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.608 136.521 40.591 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.251 136.197 39.990 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.182 137.311 39.104 1.00 0.00 H new ATOM 567 N VAL B 191 97.206 134.902 35.572 1.00 0.00 N ATOM 568 CA VAL B 191 95.810 135.159 35.248 1.00 0.00 C ATOM 569 C VAL B 191 95.145 133.918 34.668 1.00 0.00 C ATOM 570 O VAL B 191 94.075 133.507 35.117 1.00 0.00 O ATOM 571 CB VAL B 191 95.715 136.309 34.238 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.272 136.440 33.744 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.142 137.616 34.910 1.00 0.00 C ATOM 0 H VAL B 191 97.878 135.425 35.011 1.00 0.00 H new ATOM 0 HA VAL B 191 95.292 135.431 36.168 1.00 0.00 H new ATOM 0 HB VAL B 191 96.371 136.102 33.393 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.206 137.258 33.026 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.966 135.510 33.264 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.615 136.645 34.589 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.074 138.433 34.192 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.486 137.821 35.756 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.170 137.526 35.261 1.00 0.00 H new ATOM 583 N GLN B 192 95.791 133.320 33.672 1.00 0.00 N ATOM 584 CA GLN B 192 95.239 132.136 33.021 1.00 0.00 C ATOM 585 C GLN B 192 95.293 130.937 33.960 1.00 0.00 C ATOM 586 O GLN B 192 94.549 129.970 33.792 1.00 0.00 O ATOM 587 CB GLN B 192 96.026 131.829 31.745 1.00 0.00 C ATOM 588 CG GLN B 192 97.350 131.152 32.110 1.00 0.00 C ATOM 589 CD GLN B 192 97.143 129.645 32.247 1.00 0.00 C ATOM 590 OE1 GLN B 192 96.304 129.068 31.554 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.858 128.974 33.105 1.00 0.00 N ATOM 0 H GLN B 192 96.688 133.631 33.301 1.00 0.00 H new ATOM 0 HA GLN B 192 94.198 132.334 32.765 1.00 0.00 H new ATOM 0 HB2 GLN B 192 95.442 131.180 31.092 1.00 0.00 H new ATOM 0 HB3 GLN B 192 96.216 132.749 31.193 1.00 0.00 H new ATOM 0 HG2 GLN B 192 98.097 131.357 31.343 1.00 0.00 H new ATOM 0 HG3 GLN B 192 97.732 131.562 33.045 1.00 0.00 H new ATOM 0 HE21 GLN B 192 98.552 129.455 33.677 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.724 127.968 33.204 1.00 0.00 H new ATOM 600 N ASN B 193 96.186 131.002 34.943 1.00 0.00 N ATOM 601 CA ASN B 193 96.329 129.913 35.904 1.00 0.00 C ATOM 602 C ASN B 193 95.449 130.160 37.127 1.00 0.00 C ATOM 603 O ASN B 193 94.385 130.732 36.961 1.00 0.00 O ATOM 604 CB ASN B 193 97.789 129.789 36.340 1.00 0.00 C ATOM 605 CG ASN B 193 97.952 128.605 37.287 1.00 0.00 C ATOM 606 OD1 ASN B 193 96.971 128.125 37.857 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.138 128.101 37.489 1.00 0.00 N ATOM 0 H ASN B 193 96.816 131.789 35.095 1.00 0.00 H new ATOM 0 HA ASN B 193 96.014 128.986 35.424 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.428 129.657 35.467 1.00 0.00 H new ATOM 0 HB3 ASN B 193 98.109 130.707 36.834 1.00 0.00 H new ATOM 0 HD21 ASN B 193 99.254 127.308 38.120 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.949 128.500 37.016 1.00 0.00 H new