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 Single : A 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 ASN : amide:sc= -2.51! C(o=-2.5!,f=-5.5!) USER MOD Single : A 185 MET CE :methyl -152:sc= -0.533 (180deg=-2.47!) USER MOD Single : A 186 THR OG1 : rot 82:sc= 1.07 USER MOD Single : A 188 THR OG1 : rot 176:sc= -1.74! USER MOD Single : A 192 GLN : amide:sc= -0.24 X(o=-0.24,f=-0.24) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= -2.22! C(o=-2.2!,f=-5.1!) USER MOD Single : B 185 MET CE :methyl -152:sc= -0.692 (180deg=-2.9!) USER MOD Single : B 186 THR OG1 : rot 84:sc= 0.93 USER MOD Single : B 188 THR OG1 : rot 168:sc= -1.42! USER MOD Single : B 192 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.17) USER MOD Single : B 193 ASN : amide:sc= -0.099 K(o=-0.099,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.584 140.163 23.900 1.00 0.00 N ATOM 72 CA GLU A 180 113.930 139.127 24.866 1.00 0.00 C ATOM 73 C GLU A 180 112.755 138.176 25.075 1.00 0.00 C ATOM 74 O GLU A 180 112.927 136.957 25.094 1.00 0.00 O ATOM 75 CB GLU A 180 114.314 139.766 26.203 1.00 0.00 C ATOM 76 CG GLU A 180 115.651 140.495 26.054 1.00 0.00 C ATOM 77 CD GLU A 180 116.778 139.484 25.874 1.00 0.00 C ATOM 78 OE1 GLU A 180 116.569 138.328 26.205 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.834 139.880 25.409 1.00 0.00 O ATOM 0 HA GLU A 180 114.777 138.562 24.477 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.540 140.465 26.520 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.389 139.001 26.976 1.00 0.00 H new ATOM 0 HG2 GLU A 180 115.614 141.168 25.197 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.840 141.110 26.934 1.00 0.00 H new ATOM 86 N VAL A 181 111.562 138.742 25.229 1.00 0.00 N ATOM 87 CA VAL A 181 110.364 137.933 25.421 1.00 0.00 C ATOM 88 C VAL A 181 110.096 137.073 24.190 1.00 0.00 C ATOM 89 O VAL A 181 109.777 135.889 24.306 1.00 0.00 O ATOM 90 CB VAL A 181 109.160 138.838 25.685 1.00 0.00 C ATOM 91 CG1 VAL A 181 107.882 137.998 25.702 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.331 139.532 27.038 1.00 0.00 C ATOM 0 H VAL A 181 111.400 139.749 25.225 1.00 0.00 H new ATOM 0 HA VAL A 181 110.523 137.280 26.279 1.00 0.00 H new ATOM 0 HB VAL A 181 109.091 139.588 24.897 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.024 138.644 25.890 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.759 137.503 24.739 1.00 0.00 H new ATOM 0 HG13 VAL A 181 107.950 137.247 26.489 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.473 140.177 27.227 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.401 138.782 27.826 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.241 140.132 27.027 1.00 0.00 H new ATOM 102 N LYS A 182 110.229 137.676 23.013 1.00 0.00 N ATOM 103 CA LYS A 182 110.005 136.952 21.766 1.00 0.00 C ATOM 104 C LYS A 182 111.017 135.820 21.615 1.00 0.00 C ATOM 105 O LYS A 182 110.682 134.734 21.146 1.00 0.00 O ATOM 106 CB LYS A 182 110.124 137.909 20.579 1.00 0.00 C ATOM 107 CG LYS A 182 109.821 137.154 19.283 1.00 0.00 C ATOM 108 CD LYS A 182 109.917 138.117 18.097 1.00 0.00 C ATOM 109 CE LYS A 182 109.623 137.361 16.800 1.00 0.00 C ATOM 110 NZ LYS A 182 109.714 138.300 15.647 1.00 0.00 N ATOM 0 H LYS A 182 110.488 138.655 22.896 1.00 0.00 H new ATOM 0 HA LYS A 182 109.002 136.526 21.789 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.430 138.741 20.698 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.127 138.333 20.539 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.525 136.332 19.155 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.824 136.716 19.329 1.00 0.00 H new ATOM 0 HD2 LYS A 182 109.208 138.936 18.222 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.912 138.560 18.054 1.00 0.00 H new ATOM 0 HE2 LYS A 182 110.333 136.543 16.674 1.00 0.00 H new ATOM 0 HE3 LYS A 182 108.629 136.916 16.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 109.514 137.787 14.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 109.020 139.065 15.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.671 138.704 15.603 1.00 0.00 H new ATOM 124 N ASN A 183 112.257 136.086 22.013 1.00 0.00 N ATOM 125 CA ASN A 183 113.314 135.087 21.902 1.00 0.00 C ATOM 126 C ASN A 183 112.954 133.835 22.697 1.00 0.00 C ATOM 127 O ASN A 183 113.027 132.719 22.181 1.00 0.00 O ATOM 128 CB ASN A 183 114.633 135.662 22.424 1.00 0.00 C ATOM 129 CG ASN A 183 115.756 134.648 22.231 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.727 133.862 21.284 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.749 134.620 23.078 1.00 0.00 N ATOM 0 H ASN A 183 112.553 136.977 22.412 1.00 0.00 H new ATOM 0 HA ASN A 183 113.425 134.818 20.852 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.871 136.586 21.896 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.537 135.914 23.480 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.504 133.945 22.956 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.770 135.273 23.861 1.00 0.00 H new ATOM 138 N TRP A 184 112.565 134.029 23.952 1.00 0.00 N ATOM 139 CA TRP A 184 112.178 132.909 24.803 1.00 0.00 C ATOM 140 C TRP A 184 110.837 132.335 24.356 1.00 0.00 C ATOM 141 O TRP A 184 110.703 131.126 24.163 1.00 0.00 O ATOM 142 CB TRP A 184 112.079 133.369 26.259 1.00 0.00 C ATOM 143 CG TRP A 184 111.350 132.338 27.060 1.00 0.00 C ATOM 144 CD1 TRP A 184 111.932 131.305 27.710 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.918 132.221 27.303 1.00 0.00 C ATOM 146 NE1 TRP A 184 110.949 130.562 28.339 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.691 131.086 28.117 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.806 132.982 26.901 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.407 130.719 28.519 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.511 132.615 27.304 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.312 131.486 28.111 1.00 0.00 C ATOM 0 H TRP A 184 112.509 134.943 24.400 1.00 0.00 H new ATOM 0 HA TRP A 184 112.939 132.133 24.719 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.076 133.526 26.670 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.557 134.324 26.315 1.00 0.00 H new ATOM 0 HD1 TRP A 184 112.991 131.094 27.734 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.131 129.729 28.898 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.948 133.853 26.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.260 129.848 29.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.664 133.206 26.990 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.314 131.209 28.417 1.00 0.00 H new ATOM 162 N MET A 185 109.850 133.209 24.194 1.00 0.00 N ATOM 163 CA MET A 185 108.512 132.771 23.813 1.00 0.00 C ATOM 164 C MET A 185 108.561 131.957 22.524 1.00 0.00 C ATOM 165 O MET A 185 107.973 130.879 22.437 1.00 0.00 O ATOM 166 CB MET A 185 107.602 133.986 23.617 1.00 0.00 C ATOM 167 CG MET A 185 106.181 133.515 23.304 1.00 0.00 C ATOM 168 SD MET A 185 105.066 134.940 23.271 1.00 0.00 S ATOM 169 CE MET A 185 105.192 135.366 25.026 1.00 0.00 C ATOM 0 H MET A 185 109.949 134.216 24.319 1.00 0.00 H new ATOM 0 HA MET A 185 108.114 132.143 24.610 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.602 134.602 24.516 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.978 134.608 22.804 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.160 133.001 22.343 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.850 132.798 24.056 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.273 135.855 25.349 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.345 134.459 25.611 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.034 136.041 25.177 1.00 0.00 H new ATOM 179 N THR A 186 109.267 132.480 21.526 1.00 0.00 N ATOM 180 CA THR A 186 109.354 131.811 20.235 1.00 0.00 C ATOM 181 C THR A 186 110.157 130.520 20.350 1.00 0.00 C ATOM 182 O THR A 186 109.656 129.438 20.047 1.00 0.00 O ATOM 183 CB THR A 186 110.017 132.737 19.210 1.00 0.00 C ATOM 184 OG1 THR A 186 109.247 133.924 19.080 1.00 0.00 O ATOM 185 CG2 THR A 186 110.099 132.029 17.857 1.00 0.00 C ATOM 0 H THR A 186 109.783 133.358 21.586 1.00 0.00 H new ATOM 0 HA THR A 186 108.344 131.567 19.906 1.00 0.00 H new ATOM 0 HB THR A 186 111.023 132.990 19.546 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.473 134.541 19.807 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.571 132.689 17.129 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.690 131.119 17.958 1.00 0.00 H new ATOM 0 HG23 THR A 186 109.095 131.774 17.518 1.00 0.00 H new ATOM 193 N GLU A 187 111.405 130.643 20.790 1.00 0.00 N ATOM 194 CA GLU A 187 112.296 129.492 20.858 1.00 0.00 C ATOM 195 C GLU A 187 111.789 128.478 21.876 1.00 0.00 C ATOM 196 O GLU A 187 111.606 127.302 21.559 1.00 0.00 O ATOM 197 CB GLU A 187 113.707 129.946 21.245 1.00 0.00 C ATOM 198 CG GLU A 187 114.284 130.824 20.135 1.00 0.00 C ATOM 199 CD GLU A 187 115.669 131.323 20.532 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.067 131.072 21.657 1.00 0.00 O ATOM 201 OE2 GLU A 187 116.311 131.950 19.705 1.00 0.00 O ATOM 0 H GLU A 187 111.819 131.521 21.102 1.00 0.00 H new ATOM 0 HA GLU A 187 112.322 129.019 19.876 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.677 130.500 22.183 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.348 129.079 21.407 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.345 130.257 19.206 1.00 0.00 H new ATOM 0 HG3 GLU A 187 113.623 131.670 19.949 1.00 0.00 H new ATOM 208 N THR A 188 111.561 128.941 23.101 1.00 0.00 N ATOM 209 CA THR A 188 111.134 128.052 24.176 1.00 0.00 C ATOM 210 C THR A 188 109.911 127.247 23.750 1.00 0.00 C ATOM 211 O THR A 188 109.890 126.021 23.872 1.00 0.00 O ATOM 212 CB THR A 188 110.801 128.868 25.426 1.00 0.00 C ATOM 213 OG1 THR A 188 111.857 129.781 25.690 1.00 0.00 O ATOM 214 CG2 THR A 188 110.627 127.928 26.621 1.00 0.00 C ATOM 0 H THR A 188 111.664 129.919 23.373 1.00 0.00 H new ATOM 0 HA THR A 188 111.949 127.363 24.399 1.00 0.00 H new ATOM 0 HB THR A 188 109.875 129.420 25.263 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.615 130.350 26.450 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.390 128.511 27.511 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.816 127.228 26.419 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.551 127.374 26.786 1.00 0.00 H new ATOM 222 N LEU A 189 108.895 127.942 23.252 1.00 0.00 N ATOM 223 CA LEU A 189 107.662 127.283 22.836 1.00 0.00 C ATOM 224 C LEU A 189 107.893 126.461 21.573 1.00 0.00 C ATOM 225 O LEU A 189 107.211 125.464 21.335 1.00 0.00 O ATOM 226 CB LEU A 189 106.573 128.327 22.576 1.00 0.00 C ATOM 227 CG LEU A 189 106.327 129.136 23.851 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.247 130.187 23.588 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.864 128.197 24.967 1.00 0.00 C ATOM 0 H LEU A 189 108.899 128.954 23.127 1.00 0.00 H new ATOM 0 HA LEU A 189 107.342 126.616 23.636 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.876 128.989 21.765 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.652 127.837 22.260 1.00 0.00 H new ATOM 0 HG LEU A 189 107.250 129.632 24.151 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.072 130.764 24.496 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.576 130.855 22.792 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.323 129.692 23.288 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.688 128.772 25.876 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.941 127.702 24.666 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.633 127.448 25.154 1.00 0.00 H new ATOM 241 N LEU A 190 108.861 126.884 20.766 1.00 0.00 N ATOM 242 CA LEU A 190 109.181 126.172 19.535 1.00 0.00 C ATOM 243 C LEU A 190 109.466 124.702 19.826 1.00 0.00 C ATOM 244 O LEU A 190 108.879 123.812 19.210 1.00 0.00 O ATOM 245 CB LEU A 190 110.403 126.808 18.867 1.00 0.00 C ATOM 246 CG LEU A 190 110.292 126.656 17.350 1.00 0.00 C ATOM 247 CD1 LEU A 190 110.097 125.180 16.996 1.00 0.00 C ATOM 248 CD2 LEU A 190 109.094 127.462 16.844 1.00 0.00 C ATOM 0 H LEU A 190 109.433 127.710 20.941 1.00 0.00 H new ATOM 0 HA LEU A 190 108.324 126.239 18.865 1.00 0.00 H new ATOM 0 HB2 LEU A 190 110.469 127.863 19.134 1.00 0.00 H new ATOM 0 HB3 LEU A 190 111.316 126.331 19.225 1.00 0.00 H new ATOM 0 HG LEU A 190 111.205 127.024 16.881 1.00 0.00 H new ATOM 0 HD11 LEU A 190 110.018 125.073 15.914 1.00 0.00 H new ATOM 0 HD12 LEU A 190 110.949 124.604 17.357 1.00 0.00 H new ATOM 0 HD13 LEU A 190 109.185 124.811 17.465 1.00 0.00 H new ATOM 0 HD21 LEU A 190 109.014 127.354 15.762 1.00 0.00 H new ATOM 0 HD22 LEU A 190 108.182 127.093 17.314 1.00 0.00 H new ATOM 0 HD23 LEU A 190 109.231 128.514 17.095 1.00 0.00 H new ATOM 260 N VAL A 191 110.371 124.454 20.768 1.00 0.00 N ATOM 261 CA VAL A 191 110.729 123.087 21.129 1.00 0.00 C ATOM 262 C VAL A 191 109.582 122.411 21.871 1.00 0.00 C ATOM 263 O VAL A 191 109.317 121.225 21.678 1.00 0.00 O ATOM 264 CB VAL A 191 111.980 123.090 22.010 1.00 0.00 C ATOM 265 CG1 VAL A 191 113.197 123.477 21.168 1.00 0.00 C ATOM 266 CG2 VAL A 191 111.802 124.105 23.141 1.00 0.00 C ATOM 0 H VAL A 191 110.866 125.176 21.291 1.00 0.00 H new ATOM 0 HA VAL A 191 110.932 122.530 20.214 1.00 0.00 H new ATOM 0 HB VAL A 191 112.130 122.096 22.431 1.00 0.00 H new ATOM 0 HG11 VAL A 191 114.088 123.479 21.796 1.00 0.00 H new ATOM 0 HG12 VAL A 191 113.324 122.757 20.360 1.00 0.00 H new ATOM 0 HG13 VAL A 191 113.047 124.471 20.747 1.00 0.00 H new ATOM 0 HG21 VAL A 191 112.692 124.109 23.770 1.00 0.00 H new ATOM 0 HG22 VAL A 191 111.652 125.098 22.718 1.00 0.00 H new ATOM 0 HG23 VAL A 191 110.934 123.832 23.742 1.00 0.00 H new ATOM 276 N GLN A 192 108.905 123.175 22.723 1.00 0.00 N ATOM 277 CA GLN A 192 107.783 122.640 23.486 1.00 0.00 C ATOM 278 C GLN A 192 106.660 122.201 22.551 1.00 0.00 C ATOM 279 O GLN A 192 106.033 121.162 22.763 1.00 0.00 O ATOM 280 CB GLN A 192 107.256 123.701 24.454 1.00 0.00 C ATOM 281 CG GLN A 192 106.234 123.068 25.399 1.00 0.00 C ATOM 282 CD GLN A 192 106.923 122.059 26.312 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.684 120.856 26.200 1.00 0.00 O ATOM 284 NE2 GLN A 192 107.767 122.478 27.214 1.00 0.00 N ATOM 0 H GLN A 192 109.111 124.158 22.901 1.00 0.00 H new ATOM 0 HA GLN A 192 108.132 121.775 24.050 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.080 124.128 25.026 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.796 124.518 23.899 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.751 123.841 25.997 1.00 0.00 H new ATOM 0 HG3 GLN A 192 105.451 122.575 24.823 1.00 0.00 H new ATOM 0 HE21 GLN A 192 107.963 123.475 27.305 1.00 0.00 H new ATOM 0 HE22 GLN A 192 108.231 121.809 27.828 1.00 0.00 H new ATOM 378 N GLU B 180 111.292 141.850 32.363 1.00 0.00 N ATOM 379 CA GLU B 180 110.198 141.911 31.399 1.00 0.00 C ATOM 380 C GLU B 180 109.570 140.533 31.214 1.00 0.00 C ATOM 381 O GLU B 180 108.347 140.395 31.208 1.00 0.00 O ATOM 382 CB GLU B 180 110.717 142.423 30.054 1.00 0.00 C ATOM 383 CG GLU B 180 111.086 143.902 30.178 1.00 0.00 C ATOM 384 CD GLU B 180 109.825 144.743 30.330 1.00 0.00 C ATOM 385 OE1 GLU B 180 108.754 144.225 30.062 1.00 0.00 O ATOM 386 OE2 GLU B 180 109.947 145.895 30.714 1.00 0.00 O ATOM 0 HA GLU B 180 109.439 142.595 31.780 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.588 141.845 29.744 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.956 142.290 29.285 1.00 0.00 H new ATOM 0 HG2 GLU B 180 111.739 144.052 31.038 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.642 144.222 29.297 1.00 0.00 H new ATOM 393 N VAL B 181 110.414 139.518 31.065 1.00 0.00 N ATOM 394 CA VAL B 181 109.930 138.153 30.897 1.00 0.00 C ATOM 395 C VAL B 181 109.165 137.700 32.137 1.00 0.00 C ATOM 396 O VAL B 181 108.098 137.096 32.032 1.00 0.00 O ATOM 397 CB VAL B 181 111.107 137.209 30.648 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.608 135.762 30.635 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.746 137.538 29.296 1.00 0.00 C ATOM 0 H VAL B 181 111.430 139.613 31.057 1.00 0.00 H new ATOM 0 HA VAL B 181 109.257 138.128 30.040 1.00 0.00 H new ATOM 0 HB VAL B 181 111.845 137.332 31.441 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.447 135.089 30.457 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.151 135.526 31.596 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.870 135.639 29.842 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.585 136.866 29.117 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.007 137.414 28.504 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.101 138.568 29.303 1.00 0.00 H new ATOM 409 N LYS B 182 109.718 137.996 33.308 1.00 0.00 N ATOM 410 CA LYS B 182 109.077 137.618 34.562 1.00 0.00 C ATOM 411 C LYS B 182 107.732 138.324 34.709 1.00 0.00 C ATOM 412 O LYS B 182 106.761 137.736 35.185 1.00 0.00 O ATOM 413 CB LYS B 182 109.978 137.985 35.741 1.00 0.00 C ATOM 414 CG LYS B 182 109.317 137.541 37.048 1.00 0.00 C ATOM 415 CD LYS B 182 110.236 137.874 38.225 1.00 0.00 C ATOM 416 CE LYS B 182 109.581 137.415 39.529 1.00 0.00 C ATOM 417 NZ LYS B 182 110.473 137.748 40.676 1.00 0.00 N ATOM 0 H LYS B 182 110.602 138.493 33.415 1.00 0.00 H new ATOM 0 HA LYS B 182 108.912 136.541 34.553 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.951 137.505 35.632 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.153 139.061 35.757 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.356 138.042 37.170 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.117 136.470 37.021 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.201 137.383 38.097 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.427 138.947 38.259 1.00 0.00 H new ATOM 0 HE2 LYS B 182 108.613 137.901 39.654 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.396 136.341 39.498 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 110.029 137.436 41.563 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 111.386 137.264 40.558 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 110.627 138.776 40.709 1.00 0.00 H new ATOM 431 N ASN B 183 107.684 139.586 34.296 1.00 0.00 N ATOM 432 CA ASN B 183 106.455 140.365 34.397 1.00 0.00 C ATOM 433 C ASN B 183 105.328 139.693 33.620 1.00 0.00 C ATOM 434 O ASN B 183 104.230 139.502 34.141 1.00 0.00 O ATOM 435 CB ASN B 183 106.685 141.775 33.850 1.00 0.00 C ATOM 436 CG ASN B 183 105.436 142.625 34.058 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.702 142.425 35.026 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.149 143.568 33.202 1.00 0.00 N ATOM 0 H ASN B 183 108.474 140.088 33.891 1.00 0.00 H new ATOM 0 HA ASN B 183 106.170 140.425 35.447 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.536 142.235 34.353 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.930 141.727 32.789 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.315 144.141 33.335 1.00 0.00 H new ATOM 0 HD22 ASN B 183 105.758 143.732 32.401 1.00 0.00 H new ATOM 445 N TRP B 184 105.609 139.335 32.371 1.00 0.00 N ATOM 446 CA TRP B 184 104.612 138.680 31.533 1.00 0.00 C ATOM 447 C TRP B 184 104.391 137.241 31.986 1.00 0.00 C ATOM 448 O TRP B 184 103.257 136.810 32.188 1.00 0.00 O ATOM 449 CB TRP B 184 105.069 138.692 30.072 1.00 0.00 C ATOM 450 CG TRP B 184 104.251 137.719 29.285 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.103 138.014 28.637 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.497 136.301 29.055 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.628 136.870 28.021 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.454 135.787 28.251 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.516 135.421 29.462 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.421 134.447 27.863 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.486 134.071 29.074 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.440 133.585 28.277 1.00 0.00 C ATOM 0 H TRP B 184 106.511 139.486 31.920 1.00 0.00 H new ATOM 0 HA TRP B 184 103.673 139.226 31.625 1.00 0.00 H new ATOM 0 HB2 TRP B 184 104.963 139.693 29.655 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.125 138.431 30.008 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.632 138.986 28.605 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.773 136.831 27.466 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.326 135.785 30.076 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.614 134.079 27.247 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.273 133.404 29.392 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.422 132.546 27.983 1.00 0.00 H new ATOM 469 N MET B 185 105.485 136.502 32.146 1.00 0.00 N ATOM 470 CA MET B 185 105.396 135.102 32.543 1.00 0.00 C ATOM 471 C MET B 185 104.598 134.961 33.835 1.00 0.00 C ATOM 472 O MET B 185 103.696 134.129 33.930 1.00 0.00 O ATOM 473 CB MET B 185 106.801 134.528 32.745 1.00 0.00 C ATOM 474 CG MET B 185 106.700 133.038 33.080 1.00 0.00 C ATOM 475 SD MET B 185 108.357 132.309 33.094 1.00 0.00 S ATOM 476 CE MET B 185 108.707 132.510 31.330 1.00 0.00 C ATOM 0 H MET B 185 106.435 136.846 32.008 1.00 0.00 H new ATOM 0 HA MET B 185 104.887 134.551 31.753 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.396 134.669 31.843 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.310 135.059 33.549 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.224 132.904 34.051 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.074 132.531 32.346 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.402 131.735 31.006 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.780 132.426 30.763 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.151 133.490 31.156 1.00 0.00 H new ATOM 486 N THR B 186 104.935 135.780 34.826 1.00 0.00 N ATOM 487 CA THR B 186 104.270 135.708 36.120 1.00 0.00 C ATOM 488 C THR B 186 102.822 136.173 36.008 1.00 0.00 C ATOM 489 O THR B 186 101.893 135.418 36.295 1.00 0.00 O ATOM 490 CB THR B 186 105.010 136.582 37.137 1.00 0.00 C ATOM 491 OG1 THR B 186 106.344 136.114 37.277 1.00 0.00 O ATOM 492 CG2 THR B 186 104.298 136.512 38.489 1.00 0.00 C ATOM 0 H THR B 186 105.659 136.495 34.758 1.00 0.00 H new ATOM 0 HA THR B 186 104.281 134.670 36.454 1.00 0.00 H new ATOM 0 HB THR B 186 105.020 137.615 36.789 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.900 136.492 36.564 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.826 137.135 39.211 1.00 0.00 H new ATOM 0 HG22 THR B 186 103.275 136.871 38.380 1.00 0.00 H new ATOM 0 HG23 THR B 186 104.285 135.480 38.840 1.00 0.00 H new ATOM 500 N GLU B 187 102.637 137.421 35.587 1.00 0.00 N ATOM 501 CA GLU B 187 101.302 138.001 35.518 1.00 0.00 C ATOM 502 C GLU B 187 100.438 137.245 34.516 1.00 0.00 C ATOM 503 O GLU B 187 99.347 136.780 34.849 1.00 0.00 O ATOM 504 CB GLU B 187 101.395 139.473 35.105 1.00 0.00 C ATOM 505 CG GLU B 187 102.117 140.266 36.197 1.00 0.00 C ATOM 506 CD GLU B 187 102.236 141.730 35.786 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.890 142.037 34.656 1.00 0.00 O ATOM 508 OE2 GLU B 187 102.671 142.521 36.605 1.00 0.00 O ATOM 0 H GLU B 187 103.388 138.044 35.291 1.00 0.00 H new ATOM 0 HA GLU B 187 100.843 137.926 36.504 1.00 0.00 H new ATOM 0 HB2 GLU B 187 101.931 139.563 34.160 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.397 139.880 34.945 1.00 0.00 H new ATOM 0 HG2 GLU B 187 101.571 140.187 37.137 1.00 0.00 H new ATOM 0 HG3 GLU B 187 103.108 139.846 36.368 1.00 0.00 H new ATOM 515 N THR B 188 100.933 137.123 33.288 1.00 0.00 N ATOM 516 CA THR B 188 100.166 136.476 32.229 1.00 0.00 C ATOM 517 C THR B 188 99.698 135.095 32.672 1.00 0.00 C ATOM 518 O THR B 188 98.516 134.766 32.569 1.00 0.00 O ATOM 519 CB THR B 188 101.027 136.346 30.969 1.00 0.00 C ATOM 520 OG1 THR B 188 101.650 137.592 30.693 1.00 0.00 O ATOM 521 CG2 THR B 188 100.145 135.942 29.787 1.00 0.00 C ATOM 0 H THR B 188 101.853 137.460 33.003 1.00 0.00 H new ATOM 0 HA THR B 188 99.291 137.089 32.012 1.00 0.00 H new ATOM 0 HB THR B 188 101.791 135.585 31.127 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.338 137.469 30.007 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.758 135.850 28.890 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.667 134.986 30.000 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.380 136.702 29.627 1.00 0.00 H new ATOM 529 N LEU B 189 100.632 134.289 33.167 1.00 0.00 N ATOM 530 CA LEU B 189 100.308 132.937 33.603 1.00 0.00 C ATOM 531 C LEU B 189 99.467 132.971 34.875 1.00 0.00 C ATOM 532 O LEU B 189 98.688 132.056 35.141 1.00 0.00 O ATOM 533 CB LEU B 189 101.593 132.147 33.860 1.00 0.00 C ATOM 534 CG LEU B 189 102.420 132.087 32.575 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.707 131.302 32.832 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.609 131.388 31.480 1.00 0.00 C ATOM 0 H LEU B 189 101.613 134.547 33.275 1.00 0.00 H new ATOM 0 HA LEU B 189 99.735 132.450 32.814 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.170 132.619 34.655 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.352 131.139 34.197 1.00 0.00 H new ATOM 0 HG LEU B 189 102.669 133.099 32.256 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.296 131.259 31.916 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.285 131.797 33.613 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.458 130.290 33.151 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.197 131.344 30.563 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.361 130.376 31.801 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.691 131.945 31.296 1.00 0.00 H new ATOM 548 N LEU B 190 99.629 134.033 35.657 1.00 0.00 N ATOM 549 CA LEU B 190 98.867 134.184 36.892 1.00 0.00 C ATOM 550 C LEU B 190 97.370 134.098 36.610 1.00 0.00 C ATOM 551 O LEU B 190 96.655 133.322 37.243 1.00 0.00 O ATOM 552 CB LEU B 190 99.189 135.532 37.541 1.00 0.00 C ATOM 553 CG LEU B 190 99.060 135.410 39.061 1.00 0.00 C ATOM 554 CD1 LEU B 190 97.680 134.852 39.414 1.00 0.00 C ATOM 555 CD2 LEU B 190 100.142 134.463 39.588 1.00 0.00 C ATOM 0 H LEU B 190 100.276 134.797 35.460 1.00 0.00 H new ATOM 0 HA LEU B 190 99.145 133.378 37.571 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.199 135.844 37.275 1.00 0.00 H new ATOM 0 HB3 LEU B 190 98.510 136.299 37.168 1.00 0.00 H new ATOM 0 HG LEU B 190 99.181 136.393 39.516 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.589 134.765 40.497 1.00 0.00 H new ATOM 0 HD12 LEU B 190 96.909 135.524 39.037 1.00 0.00 H new ATOM 0 HD13 LEU B 190 97.558 133.869 38.960 1.00 0.00 H new ATOM 0 HD21 LEU B 190 100.052 134.374 40.671 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.019 133.481 39.132 1.00 0.00 H new ATOM 0 HD23 LEU B 190 101.126 134.859 39.337 1.00 0.00 H new ATOM 567 N VAL B 191 96.905 134.900 35.658 1.00 0.00 N ATOM 568 CA VAL B 191 95.489 134.909 35.306 1.00 0.00 C ATOM 569 C VAL B 191 95.108 133.621 34.582 1.00 0.00 C ATOM 570 O VAL B 191 94.029 133.071 34.800 1.00 0.00 O ATOM 571 CB VAL B 191 95.182 136.110 34.411 1.00 0.00 C ATOM 572 CG1 VAL B 191 95.258 137.396 35.235 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.206 136.173 33.275 1.00 0.00 C ATOM 0 H VAL B 191 97.482 135.547 35.120 1.00 0.00 H new ATOM 0 HA VAL B 191 94.906 134.982 36.224 1.00 0.00 H new ATOM 0 HB VAL B 191 94.180 136.005 33.995 1.00 0.00 H new ATOM 0 HG11 VAL B 191 95.039 138.251 34.596 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.530 137.353 36.045 1.00 0.00 H new ATOM 0 HG13 VAL B 191 96.259 137.502 35.652 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.988 137.029 32.636 1.00 0.00 H new ATOM 0 HG22 VAL B 191 97.207 136.278 33.693 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.153 135.257 32.686 1.00 0.00 H new ATOM 583 N GLN B 192 96.003 133.146 33.722 1.00 0.00 N ATOM 584 CA GLN B 192 95.755 131.915 32.979 1.00 0.00 C ATOM 585 C GLN B 192 95.610 130.735 33.934 1.00 0.00 C ATOM 586 O GLN B 192 94.754 129.871 33.742 1.00 0.00 O ATOM 587 CB GLN B 192 96.907 131.651 32.008 1.00 0.00 C ATOM 588 CG GLN B 192 96.540 130.485 31.087 1.00 0.00 C ATOM 589 CD GLN B 192 95.394 130.889 30.166 1.00 0.00 C ATOM 590 OE1 GLN B 192 94.295 130.345 30.267 1.00 0.00 O ATOM 591 NE2 GLN B 192 95.586 131.818 29.269 1.00 0.00 N ATOM 0 H GLN B 192 96.899 133.590 33.523 1.00 0.00 H new ATOM 0 HA GLN B 192 94.827 132.030 32.418 1.00 0.00 H new ATOM 0 HB2 GLN B 192 97.111 132.544 31.418 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.817 131.419 32.561 1.00 0.00 H new ATOM 0 HG2 GLN B 192 97.407 130.191 30.495 1.00 0.00 H new ATOM 0 HG3 GLN B 192 96.252 129.618 31.681 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.498 132.267 29.187 1.00 0.00 H new ATOM 0 HE22 GLN B 192 94.824 132.094 28.650 1.00 0.00 H new ATOM 600 N ASN B 193 96.452 130.704 34.961 1.00 0.00 N ATOM 601 CA ASN B 193 96.405 129.625 35.943 1.00 0.00 C ATOM 602 C ASN B 193 95.587 130.045 37.161 1.00 0.00 C ATOM 603 O ASN B 193 96.143 130.059 38.246 1.00 0.00 O ATOM 604 CB ASN B 193 97.824 129.256 36.381 1.00 0.00 C ATOM 605 CG ASN B 193 97.831 127.863 37.002 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.058 126.997 36.594 1.00 0.00 O ATOM 607 ND2 ASN B 193 98.664 127.595 37.970 1.00 0.00 N ATOM 0 H ASN B 193 97.170 131.407 35.135 1.00 0.00 H new ATOM 0 HA ASN B 193 95.931 128.759 35.482 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.497 129.285 35.524 1.00 0.00 H new ATOM 0 HB3 ASN B 193 98.193 129.986 37.101 1.00 0.00 H new ATOM 0 HD21 ASN B 193 98.675 126.666 38.390 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.304 128.315 38.306 1.00 0.00 H new