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= -0.041 K(o=-0.041,f=-1.9!) USER MOD Single : A 185 MET CE :methyl -162:sc= -2.47 (180deg=-3.29!) USER MOD Single : A 186 THR OG1 : rot -81:sc= 1 USER MOD Single : A 188 THR OG1 : rot 164:sc= -0.401! USER MOD Single : A 192 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.21) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= -0.0828 K(o=-0.083,f=-1.9!) USER MOD Single : B 185 MET CE :methyl -162:sc= -2.19 (180deg=-3.04) USER MOD Single : B 186 THR OG1 : rot -94:sc= 1.01 USER MOD Single : B 188 THR OG1 : rot 165:sc= -0.482! USER MOD Single : B 192 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.22) USER MOD Single : B 193 ASN : amide:sc= -5.85! C(o=-5.8!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.671 140.176 23.589 1.00 0.00 N ATOM 72 CA GLU A 180 114.042 139.141 24.548 1.00 0.00 C ATOM 73 C GLU A 180 112.879 138.182 24.780 1.00 0.00 C ATOM 74 O GLU A 180 113.044 136.964 24.720 1.00 0.00 O ATOM 75 CB GLU A 180 114.451 139.782 25.875 1.00 0.00 C ATOM 76 CG GLU A 180 114.895 138.693 26.854 1.00 0.00 C ATOM 77 CD GLU A 180 115.374 139.325 28.155 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.430 140.542 28.214 1.00 0.00 O ATOM 79 OE2 GLU A 180 115.680 138.582 29.074 1.00 0.00 O ATOM 0 HA GLU A 180 114.883 138.580 24.141 1.00 0.00 H new ATOM 0 HB2 GLU A 180 115.262 140.492 25.713 1.00 0.00 H new ATOM 0 HB3 GLU A 180 113.615 140.342 26.293 1.00 0.00 H new ATOM 0 HG2 GLU A 180 114.067 138.013 27.054 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.695 138.100 26.412 1.00 0.00 H new ATOM 86 N VAL A 181 111.703 138.741 25.044 1.00 0.00 N ATOM 87 CA VAL A 181 110.516 137.926 25.280 1.00 0.00 C ATOM 88 C VAL A 181 110.182 137.096 24.044 1.00 0.00 C ATOM 89 O VAL A 181 109.809 135.928 24.153 1.00 0.00 O ATOM 90 CB VAL A 181 109.328 138.822 25.632 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.069 137.967 25.780 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.609 139.546 26.951 1.00 0.00 C ATOM 0 H VAL A 181 111.546 139.747 25.100 1.00 0.00 H new ATOM 0 HA VAL A 181 110.721 137.252 26.112 1.00 0.00 H new ATOM 0 HB VAL A 181 109.179 139.554 24.839 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.223 138.606 26.031 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.868 137.450 24.842 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.218 137.234 26.573 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.763 140.185 27.203 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.759 138.813 27.744 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.506 140.156 26.847 1.00 0.00 H new ATOM 102 N LYS A 182 110.318 137.707 22.873 1.00 0.00 N ATOM 103 CA LYS A 182 110.037 137.011 21.622 1.00 0.00 C ATOM 104 C LYS A 182 110.989 135.833 21.439 1.00 0.00 C ATOM 105 O LYS A 182 110.577 134.748 21.029 1.00 0.00 O ATOM 106 CB LYS A 182 110.183 137.975 20.444 1.00 0.00 C ATOM 107 CG LYS A 182 109.816 137.254 19.145 1.00 0.00 C ATOM 108 CD LYS A 182 109.691 138.275 18.012 1.00 0.00 C ATOM 109 CE LYS A 182 111.076 138.826 17.668 1.00 0.00 C ATOM 110 NZ LYS A 182 110.999 139.606 16.400 1.00 0.00 N ATOM 0 H LYS A 182 110.619 138.675 22.763 1.00 0.00 H new ATOM 0 HA LYS A 182 109.015 136.635 21.659 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.536 138.841 20.587 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.206 138.347 20.389 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.578 136.514 18.900 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.877 136.715 19.269 1.00 0.00 H new ATOM 0 HD2 LYS A 182 109.245 137.807 17.134 1.00 0.00 H new ATOM 0 HD3 LYS A 182 109.029 139.087 18.311 1.00 0.00 H new ATOM 0 HE2 LYS A 182 111.438 139.461 18.477 1.00 0.00 H new ATOM 0 HE3 LYS A 182 111.789 138.008 17.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 111.940 139.981 16.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 110.671 138.987 15.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.332 140.395 16.518 1.00 0.00 H new ATOM 124 N ASN A 183 112.263 136.054 21.747 1.00 0.00 N ATOM 125 CA ASN A 183 113.268 135.008 21.595 1.00 0.00 C ATOM 126 C ASN A 183 112.905 133.790 22.438 1.00 0.00 C ATOM 127 O ASN A 183 112.913 132.661 21.949 1.00 0.00 O ATOM 128 CB ASN A 183 114.639 135.536 22.020 1.00 0.00 C ATOM 129 CG ASN A 183 115.162 136.524 20.983 1.00 0.00 C ATOM 130 OD1 ASN A 183 114.720 136.511 19.834 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.082 137.385 21.321 1.00 0.00 N ATOM 0 H ASN A 183 112.622 136.941 22.101 1.00 0.00 H new ATOM 0 HA ASN A 183 113.302 134.712 20.546 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.565 136.022 22.993 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.339 134.708 22.130 1.00 0.00 H new ATOM 0 HD21 ASN A 183 116.436 138.049 20.633 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.447 137.394 22.273 1.00 0.00 H new ATOM 138 N TRP A 184 112.588 134.028 23.707 1.00 0.00 N ATOM 139 CA TRP A 184 112.216 132.943 24.607 1.00 0.00 C ATOM 140 C TRP A 184 110.859 132.365 24.217 1.00 0.00 C ATOM 141 O TRP A 184 110.695 131.148 24.126 1.00 0.00 O ATOM 142 CB TRP A 184 112.159 133.455 26.047 1.00 0.00 C ATOM 143 CG TRP A 184 111.444 132.459 26.903 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.035 131.442 27.571 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.019 132.367 27.194 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.064 130.732 28.254 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.806 131.263 28.052 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.903 133.126 26.799 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.530 130.923 28.503 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.617 132.788 27.252 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.431 131.689 28.103 1.00 0.00 C ATOM 0 H TRP A 184 112.581 134.955 24.132 1.00 0.00 H new ATOM 0 HA TRP A 184 112.969 132.158 24.530 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.168 133.618 26.426 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.646 134.416 26.082 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.092 131.221 27.571 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.254 129.916 28.836 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.035 133.974 26.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.392 130.074 29.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.767 133.378 26.943 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.440 131.435 28.449 1.00 0.00 H new ATOM 162 N MET A 185 109.890 133.245 23.988 1.00 0.00 N ATOM 163 CA MET A 185 108.538 132.809 23.660 1.00 0.00 C ATOM 164 C MET A 185 108.554 131.866 22.461 1.00 0.00 C ATOM 165 O MET A 185 107.917 130.813 22.478 1.00 0.00 O ATOM 166 CB MET A 185 107.659 134.021 23.347 1.00 0.00 C ATOM 167 CG MET A 185 106.193 133.591 23.296 1.00 0.00 C ATOM 168 SD MET A 185 105.130 135.048 23.447 1.00 0.00 S ATOM 169 CE MET A 185 105.270 135.245 25.241 1.00 0.00 C ATOM 0 H MET A 185 110.014 134.257 24.023 1.00 0.00 H new ATOM 0 HA MET A 185 108.130 132.278 24.520 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.797 134.789 24.108 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.953 134.460 22.394 1.00 0.00 H new ATOM 0 HG2 MET A 185 105.987 133.073 22.359 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.981 132.888 24.102 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.458 135.876 25.602 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.211 134.268 25.720 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.226 135.710 25.482 1.00 0.00 H new ATOM 179 N THR A 186 109.287 132.253 21.422 1.00 0.00 N ATOM 180 CA THR A 186 109.346 131.454 20.203 1.00 0.00 C ATOM 181 C THR A 186 110.203 130.211 20.418 1.00 0.00 C ATOM 182 O THR A 186 109.732 129.085 20.250 1.00 0.00 O ATOM 183 CB THR A 186 109.931 132.288 19.060 1.00 0.00 C ATOM 184 OG1 THR A 186 111.217 132.762 19.433 1.00 0.00 O ATOM 185 CG2 THR A 186 109.011 133.474 18.768 1.00 0.00 C ATOM 0 H THR A 186 109.844 133.107 21.399 1.00 0.00 H new ATOM 0 HA THR A 186 108.334 131.143 19.945 1.00 0.00 H new ATOM 0 HB THR A 186 110.017 131.671 18.166 1.00 0.00 H new ATOM 0 HG1 THR A 186 111.121 133.553 20.004 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.429 134.067 17.954 1.00 0.00 H new ATOM 0 HG22 THR A 186 108.025 133.108 18.481 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.922 134.094 19.660 1.00 0.00 H new ATOM 193 N GLU A 187 111.460 130.422 20.790 1.00 0.00 N ATOM 194 CA GLU A 187 112.397 129.315 20.946 1.00 0.00 C ATOM 195 C GLU A 187 111.886 128.323 21.987 1.00 0.00 C ATOM 196 O GLU A 187 111.856 127.116 21.747 1.00 0.00 O ATOM 197 CB GLU A 187 113.767 129.845 21.373 1.00 0.00 C ATOM 198 CG GLU A 187 114.403 130.609 20.211 1.00 0.00 C ATOM 199 CD GLU A 187 115.704 131.262 20.666 1.00 0.00 C ATOM 200 OE1 GLU A 187 115.955 131.267 21.860 1.00 0.00 O ATOM 201 OE2 GLU A 187 116.430 131.748 19.815 1.00 0.00 O ATOM 0 H GLU A 187 111.852 131.342 20.988 1.00 0.00 H new ATOM 0 HA GLU A 187 112.489 128.804 19.987 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.662 130.499 22.238 1.00 0.00 H new ATOM 0 HB3 GLU A 187 114.411 129.019 21.675 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.598 129.929 19.382 1.00 0.00 H new ATOM 0 HG3 GLU A 187 113.714 131.369 19.844 1.00 0.00 H new ATOM 208 N THR A 188 111.485 128.842 23.143 1.00 0.00 N ATOM 209 CA THR A 188 111.039 127.987 24.238 1.00 0.00 C ATOM 210 C THR A 188 109.791 127.208 23.834 1.00 0.00 C ATOM 211 O THR A 188 109.738 125.986 23.975 1.00 0.00 O ATOM 212 CB THR A 188 110.734 128.838 25.473 1.00 0.00 C ATOM 213 OG1 THR A 188 111.863 129.644 25.780 1.00 0.00 O ATOM 214 CG2 THR A 188 110.419 127.924 26.659 1.00 0.00 C ATOM 0 H THR A 188 111.459 129.841 23.345 1.00 0.00 H new ATOM 0 HA THR A 188 111.835 127.280 24.471 1.00 0.00 H new ATOM 0 HB THR A 188 109.874 129.477 25.272 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.595 130.365 26.387 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.202 128.531 27.538 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.553 127.306 26.422 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.277 127.284 26.863 1.00 0.00 H new ATOM 222 N LEU A 189 108.789 127.922 23.333 1.00 0.00 N ATOM 223 CA LEU A 189 107.528 127.293 22.957 1.00 0.00 C ATOM 224 C LEU A 189 107.699 126.466 21.687 1.00 0.00 C ATOM 225 O LEU A 189 107.077 125.416 21.529 1.00 0.00 O ATOM 226 CB LEU A 189 106.458 128.363 22.732 1.00 0.00 C ATOM 227 CG LEU A 189 106.282 129.186 24.009 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.233 130.276 23.775 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.819 128.271 25.145 1.00 0.00 C ATOM 0 H LEU A 189 108.824 128.930 23.179 1.00 0.00 H new ATOM 0 HA LEU A 189 107.217 126.633 23.767 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.746 129.012 21.905 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.513 127.895 22.455 1.00 0.00 H new ATOM 0 HG LEU A 189 107.232 129.648 24.276 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.108 130.862 24.685 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.560 130.928 22.966 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.282 129.815 23.507 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.693 128.857 26.056 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.869 127.810 24.876 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.565 127.494 25.313 1.00 0.00 H new ATOM 241 N LEU A 190 108.547 126.949 20.784 1.00 0.00 N ATOM 242 CA LEU A 190 108.800 126.240 19.534 1.00 0.00 C ATOM 243 C LEU A 190 109.301 124.826 19.811 1.00 0.00 C ATOM 244 O LEU A 190 108.827 123.860 19.214 1.00 0.00 O ATOM 245 CB LEU A 190 109.839 126.998 18.705 1.00 0.00 C ATOM 246 CG LEU A 190 110.219 126.167 17.478 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.966 125.878 16.649 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.223 126.947 16.627 1.00 0.00 C ATOM 0 H LEU A 190 109.066 127.820 20.892 1.00 0.00 H new ATOM 0 HA LEU A 190 107.865 126.179 18.977 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.438 127.963 18.394 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.724 127.200 19.308 1.00 0.00 H new ATOM 0 HG LEU A 190 110.666 125.227 17.800 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.237 125.286 15.775 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.249 125.324 17.255 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.519 126.818 16.326 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.495 126.356 15.752 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.774 127.887 16.305 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.116 127.154 17.217 1.00 0.00 H new ATOM 260 N VAL A 191 110.263 124.712 20.722 1.00 0.00 N ATOM 261 CA VAL A 191 110.808 123.409 21.085 1.00 0.00 C ATOM 262 C VAL A 191 109.745 122.556 21.770 1.00 0.00 C ATOM 263 O VAL A 191 109.621 121.362 21.494 1.00 0.00 O ATOM 264 CB VAL A 191 112.004 123.585 22.021 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.446 122.220 22.549 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.160 124.232 21.254 1.00 0.00 C ATOM 0 H VAL A 191 110.678 125.500 21.219 1.00 0.00 H new ATOM 0 HA VAL A 191 111.131 122.905 20.174 1.00 0.00 H new ATOM 0 HB VAL A 191 111.719 124.223 22.858 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.299 122.347 23.216 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.624 121.757 23.095 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.731 121.581 21.713 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.013 124.358 21.920 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.444 123.594 20.417 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.847 125.206 20.877 1.00 0.00 H new ATOM 276 N GLN A 192 108.981 123.175 22.664 1.00 0.00 N ATOM 277 CA GLN A 192 107.933 122.462 23.382 1.00 0.00 C ATOM 278 C GLN A 192 106.898 121.907 22.410 1.00 0.00 C ATOM 279 O GLN A 192 106.450 120.769 22.547 1.00 0.00 O ATOM 280 CB GLN A 192 107.248 123.403 24.377 1.00 0.00 C ATOM 281 CG GLN A 192 106.258 122.610 25.232 1.00 0.00 C ATOM 282 CD GLN A 192 107.004 121.584 26.077 1.00 0.00 C ATOM 283 OE1 GLN A 192 107.890 121.944 26.853 1.00 0.00 O ATOM 284 NE2 GLN A 192 106.698 120.319 25.973 1.00 0.00 N ATOM 0 H GLN A 192 109.067 124.162 22.907 1.00 0.00 H new ATOM 0 HA GLN A 192 108.389 121.632 23.921 1.00 0.00 H new ATOM 0 HB2 GLN A 192 107.993 123.881 25.013 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.728 124.198 23.843 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.698 123.287 25.877 1.00 0.00 H new ATOM 0 HG3 GLN A 192 105.533 122.108 24.592 1.00 0.00 H new ATOM 0 HE21 GLN A 192 105.964 120.023 25.330 1.00 0.00 H new ATOM 0 HE22 GLN A 192 107.193 119.627 26.535 1.00 0.00 H new ATOM 378 N GLU B 180 111.302 142.042 32.762 1.00 0.00 N ATOM 379 CA GLU B 180 110.211 142.142 31.799 1.00 0.00 C ATOM 380 C GLU B 180 109.577 140.775 31.566 1.00 0.00 C ATOM 381 O GLU B 180 108.356 140.628 31.625 1.00 0.00 O ATOM 382 CB GLU B 180 110.734 142.698 30.473 1.00 0.00 C ATOM 383 CG GLU B 180 109.573 142.850 29.490 1.00 0.00 C ATOM 384 CD GLU B 180 110.067 143.482 28.192 1.00 0.00 C ATOM 385 OE1 GLU B 180 111.237 143.822 28.131 1.00 0.00 O ATOM 386 OE2 GLU B 180 109.268 143.618 27.281 1.00 0.00 O ATOM 0 HA GLU B 180 109.455 142.817 32.202 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.215 143.662 30.635 1.00 0.00 H new ATOM 0 HB3 GLU B 180 111.490 142.030 30.059 1.00 0.00 H new ATOM 0 HG2 GLU B 180 109.130 141.876 29.284 1.00 0.00 H new ATOM 0 HG3 GLU B 180 108.791 143.469 29.931 1.00 0.00 H new ATOM 393 N VAL B 181 110.413 139.777 31.300 1.00 0.00 N ATOM 394 CA VAL B 181 109.923 138.422 31.072 1.00 0.00 C ATOM 395 C VAL B 181 109.204 137.898 32.311 1.00 0.00 C ATOM 396 O VAL B 181 108.164 137.247 32.207 1.00 0.00 O ATOM 397 CB VAL B 181 111.091 137.496 30.727 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.584 136.058 30.607 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.709 137.931 29.396 1.00 0.00 C ATOM 0 H VAL B 181 111.426 139.879 31.237 1.00 0.00 H new ATOM 0 HA VAL B 181 109.220 138.444 30.240 1.00 0.00 H new ATOM 0 HB VAL B 181 111.843 137.551 31.514 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.416 135.398 30.361 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.142 135.748 31.554 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.832 136.002 29.820 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.541 137.272 29.149 1.00 0.00 H new ATOM 0 HG22 VAL B 181 110.956 137.875 28.610 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.070 138.956 29.480 1.00 0.00 H new ATOM 409 N LYS B 182 109.765 138.186 33.481 1.00 0.00 N ATOM 410 CA LYS B 182 109.166 137.739 34.734 1.00 0.00 C ATOM 411 C LYS B 182 107.783 138.354 34.915 1.00 0.00 C ATOM 412 O LYS B 182 106.842 137.678 35.333 1.00 0.00 O ATOM 413 CB LYS B 182 110.061 138.134 35.910 1.00 0.00 C ATOM 414 CG LYS B 182 109.465 137.592 37.210 1.00 0.00 C ATOM 415 CD LYS B 182 110.484 137.741 38.341 1.00 0.00 C ATOM 416 CE LYS B 182 110.665 139.222 38.676 1.00 0.00 C ATOM 417 NZ LYS B 182 111.429 139.354 39.948 1.00 0.00 N ATOM 0 H LYS B 182 110.626 138.722 33.588 1.00 0.00 H new ATOM 0 HA LYS B 182 109.067 136.654 34.702 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.066 137.737 35.765 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.151 139.219 35.964 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.551 138.133 37.456 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.192 136.544 37.088 1.00 0.00 H new ATOM 0 HD2 LYS B 182 110.146 137.197 39.223 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.438 137.306 38.044 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.194 139.727 37.868 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.693 139.706 38.771 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 111.552 140.361 40.176 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 110.907 138.886 40.717 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 112.362 138.907 39.841 1.00 0.00 H new ATOM 431 N ASN B 183 107.667 139.640 34.601 1.00 0.00 N ATOM 432 CA ASN B 183 106.398 140.342 34.757 1.00 0.00 C ATOM 433 C ASN B 183 105.311 139.679 33.917 1.00 0.00 C ATOM 434 O ASN B 183 104.216 139.404 34.407 1.00 0.00 O ATOM 435 CB ASN B 183 106.555 141.803 34.330 1.00 0.00 C ATOM 436 CG ASN B 183 107.373 142.565 35.367 1.00 0.00 C ATOM 437 OD1 ASN B 183 107.465 142.141 36.519 1.00 0.00 O ATOM 438 ND2 ASN B 183 107.977 143.670 35.025 1.00 0.00 N ATOM 0 H ASN B 183 108.429 140.214 34.240 1.00 0.00 H new ATOM 0 HA ASN B 183 106.107 140.298 35.806 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.045 141.856 33.358 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.574 142.265 34.218 1.00 0.00 H new ATOM 0 HD21 ASN B 183 108.527 144.185 35.713 1.00 0.00 H new ATOM 0 HD22 ASN B 183 107.899 144.019 34.070 1.00 0.00 H new ATOM 445 N TRP B 184 105.622 139.423 32.650 1.00 0.00 N ATOM 446 CA TRP B 184 104.665 138.788 31.752 1.00 0.00 C ATOM 447 C TRP B 184 104.456 137.327 32.138 1.00 0.00 C ATOM 448 O TRP B 184 103.324 136.850 32.214 1.00 0.00 O ATOM 449 CB TRP B 184 105.167 138.870 30.310 1.00 0.00 C ATOM 450 CG TRP B 184 104.385 137.927 29.455 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.255 138.242 28.781 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.652 136.522 29.170 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.812 137.122 28.101 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.639 136.037 28.310 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.665 135.632 29.571 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.631 134.715 27.862 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.659 134.301 29.123 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.645 133.843 28.271 1.00 0.00 C ATOM 0 H TRP B 184 106.522 139.644 32.225 1.00 0.00 H new ATOM 0 HA TRP B 184 103.714 139.314 31.835 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.064 139.888 29.935 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.227 138.621 30.268 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.777 139.210 28.775 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.976 137.101 27.517 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.452 135.974 30.227 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.848 134.368 27.204 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.441 133.626 29.437 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.647 132.818 27.931 1.00 0.00 H new ATOM 469 N MET B 185 105.556 136.622 32.381 1.00 0.00 N ATOM 470 CA MET B 185 105.485 135.205 32.718 1.00 0.00 C ATOM 471 C MET B 185 104.566 134.986 33.915 1.00 0.00 C ATOM 472 O MET B 185 103.712 134.099 33.900 1.00 0.00 O ATOM 473 CB MET B 185 106.882 134.674 33.040 1.00 0.00 C ATOM 474 CG MET B 185 106.849 133.145 33.093 1.00 0.00 C ATOM 475 SD MET B 185 108.529 132.498 32.920 1.00 0.00 S ATOM 476 CE MET B 185 108.653 132.666 31.122 1.00 0.00 C ATOM 0 H MET B 185 106.501 137.005 32.351 1.00 0.00 H new ATOM 0 HA MET B 185 105.082 134.666 31.861 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.592 135.007 32.283 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.223 135.074 33.995 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.415 132.813 34.036 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.215 132.757 32.296 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.468 132.043 30.754 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.717 132.349 30.662 1.00 0.00 H new ATOM 0 HE3 MET B 185 108.849 133.707 30.867 1.00 0.00 H new ATOM 486 N THR B 186 104.747 135.799 34.951 1.00 0.00 N ATOM 487 CA THR B 186 103.956 135.658 36.168 1.00 0.00 C ATOM 488 C THR B 186 102.537 136.171 35.947 1.00 0.00 C ATOM 489 O THR B 186 101.567 135.429 36.101 1.00 0.00 O ATOM 490 CB THR B 186 104.611 136.437 37.311 1.00 0.00 C ATOM 491 OG1 THR B 186 104.743 137.802 36.935 1.00 0.00 O ATOM 492 CG2 THR B 186 105.993 135.850 37.605 1.00 0.00 C ATOM 0 H THR B 186 105.429 136.557 34.973 1.00 0.00 H new ATOM 0 HA THR B 186 103.911 134.601 36.429 1.00 0.00 H new ATOM 0 HB THR B 186 103.991 136.364 38.205 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.630 137.950 36.545 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.459 136.406 38.419 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.890 134.803 37.892 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.616 135.922 36.714 1.00 0.00 H new ATOM 500 N GLU B 187 102.424 137.445 35.585 1.00 0.00 N ATOM 501 CA GLU B 187 101.116 138.070 35.426 1.00 0.00 C ATOM 502 C GLU B 187 100.285 137.317 34.392 1.00 0.00 C ATOM 503 O GLU B 187 99.128 136.977 34.640 1.00 0.00 O ATOM 504 CB GLU B 187 101.283 139.526 34.986 1.00 0.00 C ATOM 505 CG GLU B 187 101.880 140.342 36.135 1.00 0.00 C ATOM 506 CD GLU B 187 102.162 141.766 35.672 1.00 0.00 C ATOM 507 OE1 GLU B 187 102.116 142.000 34.475 1.00 0.00 O ATOM 508 OE2 GLU B 187 102.420 142.604 36.520 1.00 0.00 O ATOM 0 H GLU B 187 103.215 138.060 35.398 1.00 0.00 H new ATOM 0 HA GLU B 187 100.599 138.037 36.385 1.00 0.00 H new ATOM 0 HB2 GLU B 187 101.932 139.581 34.112 1.00 0.00 H new ATOM 0 HB3 GLU B 187 100.319 139.941 34.694 1.00 0.00 H new ATOM 0 HG2 GLU B 187 101.190 140.355 36.979 1.00 0.00 H new ATOM 0 HG3 GLU B 187 102.801 139.875 36.483 1.00 0.00 H new ATOM 515 N THR B 188 100.883 137.059 33.234 1.00 0.00 N ATOM 516 CA THR B 188 100.165 136.408 32.143 1.00 0.00 C ATOM 517 C THR B 188 99.732 135.003 32.553 1.00 0.00 C ATOM 518 O THR B 188 98.562 134.642 32.421 1.00 0.00 O ATOM 519 CB THR B 188 101.060 136.327 30.905 1.00 0.00 C ATOM 520 OG1 THR B 188 101.567 137.620 30.604 1.00 0.00 O ATOM 521 CG2 THR B 188 100.245 135.808 29.718 1.00 0.00 C ATOM 0 H THR B 188 101.855 137.288 33.027 1.00 0.00 H new ATOM 0 HA THR B 188 99.278 136.998 31.912 1.00 0.00 H new ATOM 0 HB THR B 188 101.889 135.647 31.099 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.312 137.540 29.972 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.883 135.750 28.836 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.856 134.817 29.950 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.415 136.487 29.522 1.00 0.00 H new ATOM 529 N LEU B 189 100.682 134.217 33.048 1.00 0.00 N ATOM 530 CA LEU B 189 100.395 132.840 33.435 1.00 0.00 C ATOM 531 C LEU B 189 99.557 132.806 34.709 1.00 0.00 C ATOM 532 O LEU B 189 98.703 131.935 34.879 1.00 0.00 O ATOM 533 CB LEU B 189 101.702 132.078 33.661 1.00 0.00 C ATOM 534 CG LEU B 189 102.546 132.124 32.387 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.873 131.402 32.627 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.790 131.435 31.250 1.00 0.00 C ATOM 0 H LEU B 189 101.650 134.506 33.190 1.00 0.00 H new ATOM 0 HA LEU B 189 99.833 132.365 32.631 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.253 132.519 34.491 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.490 131.044 33.932 1.00 0.00 H new ATOM 0 HG LEU B 189 102.741 133.162 32.118 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.475 131.435 31.719 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.412 131.892 33.437 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.679 130.364 32.896 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.391 131.467 30.341 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.595 130.397 31.519 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.844 131.949 31.078 1.00 0.00 H new ATOM 548 N LEU B 190 99.807 133.758 35.602 1.00 0.00 N ATOM 549 CA LEU B 190 99.058 133.836 36.851 1.00 0.00 C ATOM 550 C LEU B 190 97.564 133.963 36.573 1.00 0.00 C ATOM 551 O LEU B 190 96.749 133.264 37.177 1.00 0.00 O ATOM 552 CB LEU B 190 99.530 135.039 37.669 1.00 0.00 C ATOM 553 CG LEU B 190 98.643 135.198 38.905 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.695 133.916 39.739 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.147 136.373 39.746 1.00 0.00 C ATOM 0 H LEU B 190 100.517 134.481 35.486 1.00 0.00 H new ATOM 0 HA LEU B 190 99.235 132.921 37.416 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.569 134.902 37.969 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.490 135.943 37.061 1.00 0.00 H new ATOM 0 HG LEU B 190 97.616 135.387 38.593 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.063 134.029 40.620 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.337 133.078 39.141 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.722 133.726 40.051 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.515 136.487 40.627 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.174 136.183 40.058 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.111 137.287 39.153 1.00 0.00 H new ATOM 567 N VAL B 191 97.211 134.859 35.657 1.00 0.00 N ATOM 568 CA VAL B 191 95.812 135.054 35.294 1.00 0.00 C ATOM 569 C VAL B 191 95.255 133.806 34.616 1.00 0.00 C ATOM 570 O VAL B 191 94.135 133.382 34.901 1.00 0.00 O ATOM 571 CB VAL B 191 95.681 136.250 34.349 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.247 136.334 33.827 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.023 137.535 35.106 1.00 0.00 C ATOM 0 H VAL B 191 97.868 135.457 35.156 1.00 0.00 H new ATOM 0 HA VAL B 191 95.243 135.244 36.204 1.00 0.00 H new ATOM 0 HB VAL B 191 96.366 136.127 33.510 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.154 137.186 33.154 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.001 135.418 33.289 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.561 136.457 34.665 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.930 138.389 34.434 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.337 137.657 35.944 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.045 137.476 35.479 1.00 0.00 H new ATOM 583 N GLN B 192 96.044 133.223 33.720 1.00 0.00 N ATOM 584 CA GLN B 192 95.617 132.025 33.006 1.00 0.00 C ATOM 585 C GLN B 192 95.341 130.887 33.984 1.00 0.00 C ATOM 586 O GLN B 192 94.356 130.162 33.847 1.00 0.00 O ATOM 587 CB GLN B 192 96.698 131.596 32.013 1.00 0.00 C ATOM 588 CG GLN B 192 96.183 130.427 31.170 1.00 0.00 C ATOM 589 CD GLN B 192 94.997 130.877 30.324 1.00 0.00 C ATOM 590 OE1 GLN B 192 95.121 131.804 29.523 1.00 0.00 O ATOM 591 NE2 GLN B 192 93.848 130.273 30.453 1.00 0.00 N ATOM 0 H GLN B 192 96.975 133.557 33.472 1.00 0.00 H new ATOM 0 HA GLN B 192 94.698 132.255 32.466 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.967 132.433 31.368 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.602 131.302 32.547 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.979 130.054 30.526 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.886 129.603 31.819 1.00 0.00 H new ATOM 0 HE21 GLN B 192 93.747 129.505 31.117 1.00 0.00 H new ATOM 0 HE22 GLN B 192 93.050 130.568 29.890 1.00 0.00 H new ATOM 600 N ASN B 193 96.219 130.737 34.971 1.00 0.00 N ATOM 601 CA ASN B 193 96.060 129.683 35.968 1.00 0.00 C ATOM 602 C ASN B 193 95.346 130.219 37.204 1.00 0.00 C ATOM 603 O ASN B 193 94.929 131.365 37.175 1.00 0.00 O ATOM 604 CB ASN B 193 97.429 129.131 36.366 1.00 0.00 C ATOM 605 CG ASN B 193 98.279 130.237 36.982 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.747 131.147 37.619 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.575 130.212 36.832 1.00 0.00 N ATOM 0 H ASN B 193 97.041 131.326 35.102 1.00 0.00 H new ATOM 0 HA ASN B 193 95.459 128.884 35.533 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.308 128.315 37.078 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.932 128.719 35.491 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.150 130.947 37.243 1.00 0.00 H new ATOM 0 HD22 ASN B 193 100.013 129.457 36.304 1.00 0.00 H new