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= -1 K(o=-1,f=-2.4!) USER MOD Single : A 185 MET CE :methyl -150:sc= -0.387 (180deg=-2.95!) USER MOD Single : A 186 THR OG1 : rot -105:sc= 0.912 USER MOD Single : A 188 THR OG1 : rot 172:sc= -0.898! USER MOD Single : A 192 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= -0.955 K(o=-0.95,f=-2.7!) USER MOD Single : B 185 MET CE :methyl -150:sc= -0.436 (180deg=-2.99!) USER MOD Single : B 186 THR OG1 : rot -97:sc= 1.05 USER MOD Single : B 188 THR OG1 : rot 168:sc= -0.818! USER MOD Single : B 192 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 193 ASN : amide:sc= -0.0676 K(o=-0.068,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.625 140.158 23.612 1.00 0.00 N ATOM 72 CA GLU A 180 114.023 139.128 24.565 1.00 0.00 C ATOM 73 C GLU A 180 112.856 138.191 24.861 1.00 0.00 C ATOM 74 O GLU A 180 113.016 136.972 24.881 1.00 0.00 O ATOM 75 CB GLU A 180 114.503 139.775 25.864 1.00 0.00 C ATOM 76 CG GLU A 180 115.853 140.457 25.627 1.00 0.00 C ATOM 77 CD GLU A 180 116.230 141.300 26.841 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.346 141.610 27.621 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.399 141.626 26.970 1.00 0.00 O ATOM 0 HA GLU A 180 114.836 138.549 24.126 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.771 140.504 26.211 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.597 139.021 26.645 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.622 139.707 25.442 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.801 141.086 24.739 1.00 0.00 H new ATOM 86 N VAL A 181 111.683 138.772 25.090 1.00 0.00 N ATOM 87 CA VAL A 181 110.489 137.979 25.363 1.00 0.00 C ATOM 88 C VAL A 181 110.139 137.108 24.160 1.00 0.00 C ATOM 89 O VAL A 181 109.801 135.934 24.310 1.00 0.00 O ATOM 90 CB VAL A 181 109.313 138.901 25.687 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.027 138.077 25.772 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.564 139.593 27.029 1.00 0.00 C ATOM 0 H VAL A 181 111.533 139.781 25.092 1.00 0.00 H new ATOM 0 HA VAL A 181 110.691 137.334 26.218 1.00 0.00 H new ATOM 0 HB VAL A 181 109.212 139.651 24.903 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.188 138.734 26.003 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.848 137.582 24.817 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.127 137.327 26.556 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.726 140.251 27.261 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.664 138.842 27.813 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.481 140.180 26.970 1.00 0.00 H new ATOM 102 N LYS A 182 110.223 137.691 22.969 1.00 0.00 N ATOM 103 CA LYS A 182 109.917 136.957 21.746 1.00 0.00 C ATOM 104 C LYS A 182 110.892 135.800 21.558 1.00 0.00 C ATOM 105 O LYS A 182 110.504 134.713 21.129 1.00 0.00 O ATOM 106 CB LYS A 182 109.994 137.894 20.540 1.00 0.00 C ATOM 107 CG LYS A 182 109.417 137.193 19.309 1.00 0.00 C ATOM 108 CD LYS A 182 107.892 137.315 19.320 1.00 0.00 C ATOM 109 CE LYS A 182 107.327 136.777 18.004 1.00 0.00 C ATOM 110 NZ LYS A 182 105.846 136.949 17.992 1.00 0.00 N ATOM 0 H LYS A 182 110.498 138.662 22.824 1.00 0.00 H new ATOM 0 HA LYS A 182 108.907 136.556 21.829 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.440 138.810 20.743 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.029 138.182 20.356 1.00 0.00 H new ATOM 0 HG2 LYS A 182 109.822 137.639 18.400 1.00 0.00 H new ATOM 0 HG3 LYS A 182 109.708 136.143 19.306 1.00 0.00 H new ATOM 0 HD2 LYS A 182 107.478 136.758 20.160 1.00 0.00 H new ATOM 0 HD3 LYS A 182 107.601 138.357 19.454 1.00 0.00 H new ATOM 0 HE2 LYS A 182 107.772 137.306 17.161 1.00 0.00 H new ATOM 0 HE3 LYS A 182 107.582 135.724 17.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 105.461 136.583 17.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 105.429 136.425 18.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 105.613 137.959 18.082 1.00 0.00 H new ATOM 124 N ASN A 183 112.158 136.041 21.879 1.00 0.00 N ATOM 125 CA ASN A 183 113.183 135.013 21.732 1.00 0.00 C ATOM 126 C ASN A 183 112.838 133.788 22.572 1.00 0.00 C ATOM 127 O ASN A 183 112.856 132.661 22.079 1.00 0.00 O ATOM 128 CB ASN A 183 114.542 135.566 22.165 1.00 0.00 C ATOM 129 CG ASN A 183 115.618 134.500 21.988 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.321 133.378 21.576 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.858 134.784 22.277 1.00 0.00 N ATOM 0 H ASN A 183 112.498 136.932 22.240 1.00 0.00 H new ATOM 0 HA ASN A 183 113.228 134.718 20.684 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.791 136.447 21.574 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.500 135.883 23.207 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.583 134.076 22.162 1.00 0.00 H new ATOM 0 HD22 ASN A 183 117.102 135.714 22.618 1.00 0.00 H new ATOM 138 N TRP A 184 112.524 134.017 23.843 1.00 0.00 N ATOM 139 CA TRP A 184 112.162 132.926 24.739 1.00 0.00 C ATOM 140 C TRP A 184 110.808 132.339 24.351 1.00 0.00 C ATOM 141 O TRP A 184 110.653 131.122 24.256 1.00 0.00 O ATOM 142 CB TRP A 184 112.108 133.430 26.182 1.00 0.00 C ATOM 143 CG TRP A 184 111.402 132.426 27.036 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.005 131.430 27.724 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.975 132.302 27.303 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.041 130.703 28.396 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.773 131.201 28.168 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.847 133.030 26.882 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.498 130.836 28.601 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.562 132.665 27.316 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.389 131.570 28.174 1.00 0.00 C ATOM 0 H TRP A 184 112.513 134.942 24.273 1.00 0.00 H new ATOM 0 HA TRP A 184 112.920 132.147 24.655 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.117 133.597 26.558 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.590 134.388 26.225 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.067 131.235 27.745 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.241 129.897 28.988 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.970 133.875 26.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.369 129.992 29.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.703 133.231 26.987 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.399 131.294 28.505 1.00 0.00 H new ATOM 162 N MET A 185 109.832 133.213 24.130 1.00 0.00 N ATOM 163 CA MET A 185 108.485 132.770 23.794 1.00 0.00 C ATOM 164 C MET A 185 108.511 131.853 22.575 1.00 0.00 C ATOM 165 O MET A 185 107.898 130.785 22.577 1.00 0.00 O ATOM 166 CB MET A 185 107.593 133.979 23.506 1.00 0.00 C ATOM 167 CG MET A 185 106.150 133.514 23.306 1.00 0.00 C ATOM 168 SD MET A 185 105.053 134.953 23.255 1.00 0.00 S ATOM 169 CE MET A 185 105.256 135.454 24.982 1.00 0.00 C ATOM 0 H MET A 185 109.947 134.225 24.177 1.00 0.00 H new ATOM 0 HA MET A 185 108.083 132.217 24.643 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.646 134.688 24.332 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.945 134.500 22.615 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.065 132.946 22.380 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.856 132.848 24.117 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.344 135.939 25.330 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.456 134.575 25.595 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.090 136.151 25.063 1.00 0.00 H new ATOM 179 N THR A 186 109.225 132.277 21.537 1.00 0.00 N ATOM 180 CA THR A 186 109.299 131.498 20.306 1.00 0.00 C ATOM 181 C THR A 186 110.188 130.273 20.499 1.00 0.00 C ATOM 182 O THR A 186 109.747 129.139 20.314 1.00 0.00 O ATOM 183 CB THR A 186 109.859 132.363 19.174 1.00 0.00 C ATOM 184 OG1 THR A 186 111.104 132.918 19.576 1.00 0.00 O ATOM 185 CG2 THR A 186 108.875 133.490 18.857 1.00 0.00 C ATOM 0 H THR A 186 109.756 133.148 21.523 1.00 0.00 H new ATOM 0 HA THR A 186 108.293 131.166 20.047 1.00 0.00 H new ATOM 0 HB THR A 186 110.004 131.750 18.285 1.00 0.00 H new ATOM 0 HG1 THR A 186 110.984 133.865 19.797 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.274 134.106 18.051 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.920 133.064 18.549 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.728 134.105 19.745 1.00 0.00 H new ATOM 193 N GLU A 187 111.441 130.511 20.873 1.00 0.00 N ATOM 194 CA GLU A 187 112.405 129.425 21.012 1.00 0.00 C ATOM 195 C GLU A 187 111.917 128.403 22.035 1.00 0.00 C ATOM 196 O GLU A 187 111.897 127.203 21.765 1.00 0.00 O ATOM 197 CB GLU A 187 113.760 129.983 21.453 1.00 0.00 C ATOM 198 CG GLU A 187 114.774 128.842 21.551 1.00 0.00 C ATOM 199 CD GLU A 187 116.160 129.401 21.859 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.290 130.614 21.906 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.069 128.609 22.044 1.00 0.00 O ATOM 0 H GLU A 187 111.811 131.438 21.084 1.00 0.00 H new ATOM 0 HA GLU A 187 112.512 128.933 20.045 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.106 130.731 20.740 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.663 130.482 22.417 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.473 128.143 22.331 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.798 128.284 20.615 1.00 0.00 H new ATOM 208 N THR A 188 111.524 128.889 23.208 1.00 0.00 N ATOM 209 CA THR A 188 111.096 128.004 24.285 1.00 0.00 C ATOM 210 C THR A 188 109.865 127.208 23.866 1.00 0.00 C ATOM 211 O THR A 188 109.841 125.981 23.971 1.00 0.00 O ATOM 212 CB THR A 188 110.776 128.823 25.538 1.00 0.00 C ATOM 213 OG1 THR A 188 111.836 129.737 25.786 1.00 0.00 O ATOM 214 CG2 THR A 188 110.617 127.885 26.736 1.00 0.00 C ATOM 0 H THR A 188 111.493 129.883 23.436 1.00 0.00 H new ATOM 0 HA THR A 188 111.907 127.309 24.503 1.00 0.00 H new ATOM 0 HB THR A 188 109.848 129.374 25.386 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.578 130.349 26.507 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.389 128.469 27.628 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.805 127.184 26.544 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.544 127.333 26.891 1.00 0.00 H new ATOM 222 N LEU A 189 108.843 127.913 23.392 1.00 0.00 N ATOM 223 CA LEU A 189 107.592 127.267 23.011 1.00 0.00 C ATOM 224 C LEU A 189 107.771 126.474 21.722 1.00 0.00 C ATOM 225 O LEU A 189 107.136 125.437 21.526 1.00 0.00 O ATOM 226 CB LEU A 189 106.498 128.319 22.819 1.00 0.00 C ATOM 227 CG LEU A 189 106.331 129.124 24.109 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.263 130.199 23.906 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.902 128.188 25.241 1.00 0.00 C ATOM 0 H LEU A 189 108.855 128.925 23.263 1.00 0.00 H new ATOM 0 HA LEU A 189 107.300 126.583 23.808 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.758 128.983 21.995 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.557 127.836 22.555 1.00 0.00 H new ATOM 0 HG LEU A 189 107.278 129.598 24.366 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.144 130.772 24.825 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.567 130.866 23.099 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.315 129.726 23.648 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.783 128.760 26.161 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.955 127.715 24.983 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.663 127.421 25.387 1.00 0.00 H new ATOM 241 N LEU A 190 108.637 126.969 20.844 1.00 0.00 N ATOM 242 CA LEU A 190 108.899 126.291 19.578 1.00 0.00 C ATOM 243 C LEU A 190 109.370 124.862 19.823 1.00 0.00 C ATOM 244 O LEU A 190 108.891 123.923 19.187 1.00 0.00 O ATOM 245 CB LEU A 190 109.964 127.055 18.788 1.00 0.00 C ATOM 246 CG LEU A 190 110.384 126.231 17.570 1.00 0.00 C ATOM 247 CD1 LEU A 190 110.530 127.150 16.357 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.723 125.548 17.855 1.00 0.00 C ATOM 0 H LEU A 190 109.166 127.830 20.983 1.00 0.00 H new ATOM 0 HA LEU A 190 107.973 126.262 19.004 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.573 128.021 18.469 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.829 127.254 19.421 1.00 0.00 H new ATOM 0 HG LEU A 190 109.626 125.476 17.364 1.00 0.00 H new ATOM 0 HD11 LEU A 190 110.829 126.562 15.489 1.00 0.00 H new ATOM 0 HD12 LEU A 190 109.577 127.638 16.153 1.00 0.00 H new ATOM 0 HD13 LEU A 190 111.288 127.906 16.562 1.00 0.00 H new ATOM 0 HD21 LEU A 190 112.024 124.960 16.988 1.00 0.00 H new ATOM 0 HD22 LEU A 190 112.481 126.304 18.061 1.00 0.00 H new ATOM 0 HD23 LEU A 190 111.620 124.892 18.720 1.00 0.00 H new ATOM 260 N VAL A 191 110.311 124.705 20.748 1.00 0.00 N ATOM 261 CA VAL A 191 110.822 123.381 21.087 1.00 0.00 C ATOM 262 C VAL A 191 109.735 122.542 21.750 1.00 0.00 C ATOM 263 O VAL A 191 109.564 121.365 21.430 1.00 0.00 O ATOM 264 CB VAL A 191 112.018 123.509 22.031 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.432 122.121 22.522 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.189 124.155 21.284 1.00 0.00 C ATOM 0 H VAL A 191 110.733 125.471 21.273 1.00 0.00 H new ATOM 0 HA VAL A 191 111.137 122.887 20.168 1.00 0.00 H new ATOM 0 HB VAL A 191 111.743 124.129 22.884 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.285 122.212 23.195 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.599 121.659 23.052 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.708 121.501 21.669 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.043 124.247 21.956 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.464 123.534 20.431 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.895 125.144 20.933 1.00 0.00 H new ATOM 276 N GLN A 192 109.005 123.153 22.677 1.00 0.00 N ATOM 277 CA GLN A 192 107.931 122.454 23.373 1.00 0.00 C ATOM 278 C GLN A 192 106.849 122.019 22.391 1.00 0.00 C ATOM 279 O GLN A 192 106.331 120.906 22.476 1.00 0.00 O ATOM 280 CB GLN A 192 107.319 123.367 24.438 1.00 0.00 C ATOM 281 CG GLN A 192 106.283 122.584 25.247 1.00 0.00 C ATOM 282 CD GLN A 192 105.712 123.463 26.354 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.091 124.628 26.480 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.818 122.973 27.168 1.00 0.00 N ATOM 0 H GLN A 192 109.136 124.124 22.962 1.00 0.00 H new ATOM 0 HA GLN A 192 108.349 121.568 23.850 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.099 123.748 25.097 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.851 124.231 23.966 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.481 122.243 24.593 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.743 121.695 25.678 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.506 122.008 27.061 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.431 123.555 27.911 1.00 0.00 H new ATOM 378 N GLU B 180 111.304 141.956 32.703 1.00 0.00 N ATOM 379 CA GLU B 180 110.208 142.077 31.750 1.00 0.00 C ATOM 380 C GLU B 180 109.589 140.712 31.468 1.00 0.00 C ATOM 381 O GLU B 180 108.367 140.562 31.461 1.00 0.00 O ATOM 382 CB GLU B 180 110.717 142.689 30.443 1.00 0.00 C ATOM 383 CG GLU B 180 111.052 144.166 30.666 1.00 0.00 C ATOM 384 CD GLU B 180 111.782 144.724 29.450 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.268 143.932 28.660 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.844 145.936 29.326 1.00 0.00 O ATOM 0 HA GLU B 180 109.446 142.726 32.182 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.601 142.153 30.098 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.961 142.590 29.664 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.138 144.732 30.843 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.672 144.276 31.555 1.00 0.00 H new ATOM 393 N VAL B 181 110.441 139.719 31.235 1.00 0.00 N ATOM 394 CA VAL B 181 109.967 138.364 30.973 1.00 0.00 C ATOM 395 C VAL B 181 109.210 137.820 32.180 1.00 0.00 C ATOM 396 O VAL B 181 108.150 137.210 32.036 1.00 0.00 O ATOM 397 CB VAL B 181 111.151 137.450 30.655 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.670 135.999 30.581 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.760 137.853 29.311 1.00 0.00 C ATOM 0 H VAL B 181 111.455 139.825 31.222 1.00 0.00 H new ATOM 0 HA VAL B 181 109.292 138.393 30.118 1.00 0.00 H new ATOM 0 HB VAL B 181 111.903 137.545 31.438 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.514 135.347 30.354 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.235 135.710 31.538 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.918 135.905 29.798 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.604 137.202 29.084 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.008 137.759 28.528 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.103 138.886 29.362 1.00 0.00 H new ATOM 409 N LYS B 182 109.760 138.044 33.369 1.00 0.00 N ATOM 410 CA LYS B 182 109.125 137.573 34.594 1.00 0.00 C ATOM 411 C LYS B 182 107.759 138.227 34.776 1.00 0.00 C ATOM 412 O LYS B 182 106.799 137.576 35.186 1.00 0.00 O ATOM 413 CB LYS B 182 110.013 137.896 35.799 1.00 0.00 C ATOM 414 CG LYS B 182 109.474 137.175 37.036 1.00 0.00 C ATOM 415 CD LYS B 182 109.983 135.732 37.049 1.00 0.00 C ATOM 416 CE LYS B 182 109.607 135.068 38.375 1.00 0.00 C ATOM 417 NZ LYS B 182 110.137 133.676 38.403 1.00 0.00 N ATOM 0 H LYS B 182 110.637 138.545 33.510 1.00 0.00 H new ATOM 0 HA LYS B 182 108.991 136.494 34.520 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.039 137.586 35.602 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.033 138.972 35.972 1.00 0.00 H new ATOM 0 HG2 LYS B 182 109.794 137.693 37.940 1.00 0.00 H new ATOM 0 HG3 LYS B 182 108.384 137.187 37.031 1.00 0.00 H new ATOM 0 HD2 LYS B 182 109.551 135.176 36.217 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.065 135.716 36.916 1.00 0.00 H new ATOM 0 HE2 LYS B 182 110.014 135.640 39.209 1.00 0.00 H new ATOM 0 HE3 LYS B 182 108.524 135.058 38.494 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.881 133.225 39.305 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 109.728 133.133 37.616 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 111.172 133.697 38.308 1.00 0.00 H new ATOM 431 N ASN B 183 107.681 139.518 34.468 1.00 0.00 N ATOM 432 CA ASN B 183 106.432 140.254 34.618 1.00 0.00 C ATOM 433 C ASN B 183 105.327 139.611 33.785 1.00 0.00 C ATOM 434 O ASN B 183 104.233 139.348 34.285 1.00 0.00 O ATOM 435 CB ASN B 183 106.625 141.706 34.178 1.00 0.00 C ATOM 436 CG ASN B 183 105.330 142.487 34.375 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.323 141.924 34.803 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.296 143.760 34.086 1.00 0.00 N ATOM 0 H ASN B 183 108.462 140.072 34.116 1.00 0.00 H new ATOM 0 HA ASN B 183 106.142 140.228 35.668 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.428 142.166 34.754 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.924 141.741 33.131 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.434 144.289 34.215 1.00 0.00 H new ATOM 0 HD22 ASN B 183 106.132 144.225 33.731 1.00 0.00 H new ATOM 445 N TRP B 184 105.622 139.360 32.514 1.00 0.00 N ATOM 446 CA TRP B 184 104.653 138.729 31.626 1.00 0.00 C ATOM 447 C TRP B 184 104.431 137.273 32.023 1.00 0.00 C ATOM 448 O TRP B 184 103.293 136.815 32.131 1.00 0.00 O ATOM 449 CB TRP B 184 105.149 138.796 30.180 1.00 0.00 C ATOM 450 CG TRP B 184 104.351 137.854 29.335 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.233 138.183 28.650 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.590 136.441 29.076 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.770 137.061 27.985 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.572 135.962 28.217 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.580 135.535 29.499 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.538 134.633 27.793 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.549 134.198 29.073 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.531 133.747 28.222 1.00 0.00 C ATOM 0 H TRP B 184 106.517 139.582 32.078 1.00 0.00 H new ATOM 0 HA TRP B 184 103.708 139.265 31.711 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.054 139.813 29.799 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.206 138.536 30.135 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.776 139.161 28.626 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.938 137.048 27.395 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.369 135.871 30.156 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.750 134.291 27.138 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.315 133.512 29.403 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.513 132.717 27.898 1.00 0.00 H new ATOM 469 N MET B 185 105.526 136.550 32.238 1.00 0.00 N ATOM 470 CA MET B 185 105.439 135.136 32.586 1.00 0.00 C ATOM 471 C MET B 185 104.546 134.938 33.805 1.00 0.00 C ATOM 472 O MET B 185 103.672 134.071 33.813 1.00 0.00 O ATOM 473 CB MET B 185 106.837 134.585 32.880 1.00 0.00 C ATOM 474 CG MET B 185 106.751 133.074 33.105 1.00 0.00 C ATOM 475 SD MET B 185 108.421 132.378 33.156 1.00 0.00 S ATOM 476 CE MET B 185 108.843 132.673 31.421 1.00 0.00 C ATOM 0 H MET B 185 106.476 136.916 32.178 1.00 0.00 H new ATOM 0 HA MET B 185 105.006 134.599 31.742 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.508 134.802 32.049 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.254 135.072 33.762 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.229 132.863 34.038 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.175 132.608 32.305 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.541 131.908 31.081 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.938 132.634 30.815 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.305 133.655 31.321 1.00 0.00 H new ATOM 486 N THR B 186 104.769 135.748 34.835 1.00 0.00 N ATOM 487 CA THR B 186 103.998 135.632 36.067 1.00 0.00 C ATOM 488 C THR B 186 102.587 136.181 35.869 1.00 0.00 C ATOM 489 O THR B 186 101.603 135.463 36.041 1.00 0.00 O ATOM 490 CB THR B 186 104.693 136.401 37.193 1.00 0.00 C ATOM 491 OG1 THR B 186 104.908 137.744 36.784 1.00 0.00 O ATOM 492 CG2 THR B 186 106.035 135.741 37.510 1.00 0.00 C ATOM 0 H THR B 186 105.472 136.487 34.841 1.00 0.00 H new ATOM 0 HA THR B 186 103.932 134.577 36.335 1.00 0.00 H new ATOM 0 HB THR B 186 104.065 136.389 38.084 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.822 137.840 36.443 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.530 136.289 38.312 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.869 134.710 37.824 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.665 135.752 36.621 1.00 0.00 H new ATOM 500 N GLU B 187 102.500 137.457 35.509 1.00 0.00 N ATOM 501 CA GLU B 187 101.205 138.113 35.370 1.00 0.00 C ATOM 502 C GLU B 187 100.337 137.377 34.354 1.00 0.00 C ATOM 503 O GLU B 187 99.179 137.061 34.626 1.00 0.00 O ATOM 504 CB GLU B 187 101.399 139.563 34.921 1.00 0.00 C ATOM 505 CG GLU B 187 100.040 140.258 34.833 1.00 0.00 C ATOM 506 CD GLU B 187 100.228 141.734 34.501 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.368 142.151 34.373 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.232 142.426 34.379 1.00 0.00 O ATOM 0 H GLU B 187 103.303 138.053 35.310 1.00 0.00 H new ATOM 0 HA GLU B 187 100.705 138.096 36.339 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.043 140.089 35.625 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.897 139.591 33.952 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.427 139.780 34.069 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.508 140.155 35.779 1.00 0.00 H new ATOM 515 N THR B 188 100.905 137.107 33.184 1.00 0.00 N ATOM 516 CA THR B 188 100.153 136.467 32.110 1.00 0.00 C ATOM 517 C THR B 188 99.697 135.074 32.533 1.00 0.00 C ATOM 518 O THR B 188 98.516 134.743 32.440 1.00 0.00 O ATOM 519 CB THR B 188 101.021 136.363 30.854 1.00 0.00 C ATOM 520 OG1 THR B 188 101.622 137.623 30.591 1.00 0.00 O ATOM 521 CG2 THR B 188 100.153 135.951 29.664 1.00 0.00 C ATOM 0 H THR B 188 101.876 137.319 32.955 1.00 0.00 H new ATOM 0 HA THR B 188 99.274 137.075 31.894 1.00 0.00 H new ATOM 0 HB THR B 188 101.798 135.615 31.009 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.324 137.516 29.915 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.772 135.877 28.770 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.692 134.984 29.867 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.375 136.698 29.506 1.00 0.00 H new ATOM 529 N LEU B 189 100.642 134.263 32.996 1.00 0.00 N ATOM 530 CA LEU B 189 100.334 132.893 33.390 1.00 0.00 C ATOM 531 C LEU B 189 99.523 132.877 34.683 1.00 0.00 C ATOM 532 O LEU B 189 98.677 132.007 34.886 1.00 0.00 O ATOM 533 CB LEU B 189 101.628 132.101 33.587 1.00 0.00 C ATOM 534 CG LEU B 189 102.444 132.127 32.293 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.754 131.366 32.501 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.641 131.464 31.172 1.00 0.00 C ATOM 0 H LEU B 189 101.621 134.528 33.107 1.00 0.00 H new ATOM 0 HA LEU B 189 99.744 132.432 32.598 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.208 132.529 34.404 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.399 131.072 33.864 1.00 0.00 H new ATOM 0 HG LEU B 189 102.663 133.160 32.022 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.336 131.384 31.579 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.326 131.838 33.300 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.536 130.333 32.772 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.221 131.482 30.249 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.422 130.431 31.443 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.707 132.006 31.024 1.00 0.00 H new ATOM 548 N LEU B 190 99.790 133.844 35.554 1.00 0.00 N ATOM 549 CA LEU B 190 99.069 133.940 36.818 1.00 0.00 C ATOM 550 C LEU B 190 97.566 134.033 36.573 1.00 0.00 C ATOM 551 O LEU B 190 96.779 133.339 37.216 1.00 0.00 O ATOM 552 CB LEU B 190 99.538 135.172 37.595 1.00 0.00 C ATOM 553 CG LEU B 190 98.641 135.379 38.815 1.00 0.00 C ATOM 554 CD1 LEU B 190 99.499 135.759 40.023 1.00 0.00 C ATOM 555 CD2 LEU B 190 97.643 136.503 38.527 1.00 0.00 C ATOM 0 H LEU B 190 100.495 134.567 35.410 1.00 0.00 H new ATOM 0 HA LEU B 190 99.276 133.042 37.401 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.574 135.044 37.910 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.506 136.053 36.954 1.00 0.00 H new ATOM 0 HG LEU B 190 98.101 134.456 39.029 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.858 135.906 40.892 1.00 0.00 H new ATOM 0 HD12 LEU B 190 100.212 134.960 40.229 1.00 0.00 H new ATOM 0 HD13 LEU B 190 100.039 136.681 39.810 1.00 0.00 H new ATOM 0 HD21 LEU B 190 97.002 136.652 39.396 1.00 0.00 H new ATOM 0 HD22 LEU B 190 98.185 137.424 38.313 1.00 0.00 H new ATOM 0 HD23 LEU B 190 97.030 136.234 37.666 1.00 0.00 H new ATOM 567 N VAL B 191 97.177 134.896 35.640 1.00 0.00 N ATOM 568 CA VAL B 191 95.767 135.055 35.302 1.00 0.00 C ATOM 569 C VAL B 191 95.229 133.790 34.642 1.00 0.00 C ATOM 570 O VAL B 191 94.126 133.337 34.952 1.00 0.00 O ATOM 571 CB VAL B 191 95.588 136.243 34.356 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.142 136.286 33.858 1.00 0.00 C ATOM 573 CG2 VAL B 191 95.908 137.541 35.102 1.00 0.00 C ATOM 0 H VAL B 191 97.812 135.491 35.108 1.00 0.00 H new ATOM 0 HA VAL B 191 95.210 135.236 36.221 1.00 0.00 H new ATOM 0 HB VAL B 191 96.262 136.135 33.506 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.014 137.133 33.184 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.912 135.362 33.328 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.468 136.394 34.708 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.781 138.389 34.429 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.234 137.648 35.952 1.00 0.00 H new ATOM 0 HG23 VAL B 191 96.938 137.512 35.458 1.00 0.00 H new ATOM 583 N GLN B 192 96.013 133.224 33.730 1.00 0.00 N ATOM 584 CA GLN B 192 95.606 132.009 33.034 1.00 0.00 C ATOM 585 C GLN B 192 95.459 130.852 34.018 1.00 0.00 C ATOM 586 O GLN B 192 94.518 130.064 33.928 1.00 0.00 O ATOM 587 CB GLN B 192 96.641 131.647 31.968 1.00 0.00 C ATOM 588 CG GLN B 192 96.144 130.444 31.162 1.00 0.00 C ATOM 589 CD GLN B 192 97.142 130.107 30.059 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.170 130.772 29.927 1.00 0.00 O ATOM 591 NE2 GLN B 192 96.900 129.109 29.256 1.00 0.00 N ATOM 0 H GLN B 192 96.927 133.584 33.457 1.00 0.00 H new ATOM 0 HA GLN B 192 94.643 132.190 32.558 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.810 132.497 31.307 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.596 131.414 32.438 1.00 0.00 H new ATOM 0 HG2 GLN B 192 96.012 129.585 31.819 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.169 130.665 30.727 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.048 128.560 29.368 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.563 128.877 28.516 1.00 0.00 H new ATOM 600 N ASN B 193 96.394 130.758 34.956 1.00 0.00 N ATOM 601 CA ASN B 193 96.357 129.695 35.953 1.00 0.00 C ATOM 602 C ASN B 193 95.676 130.180 37.229 1.00 0.00 C ATOM 603 O ASN B 193 94.509 130.529 37.159 1.00 0.00 O ATOM 604 CB ASN B 193 97.779 129.231 36.276 1.00 0.00 C ATOM 605 CG ASN B 193 97.740 127.867 36.957 1.00 0.00 C ATOM 606 OD1 ASN B 193 96.893 127.035 36.633 1.00 0.00 O ATOM 607 ND2 ASN B 193 98.613 127.587 37.886 1.00 0.00 N ATOM 0 H ASN B 193 97.182 131.400 35.047 1.00 0.00 H new ATOM 0 HA ASN B 193 95.787 128.860 35.545 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.368 129.173 35.361 1.00 0.00 H new ATOM 0 HB3 ASN B 193 98.269 129.957 36.925 1.00 0.00 H new ATOM 0 HD21 ASN B 193 98.594 126.677 38.346 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.314 128.279 38.152 1.00 0.00 H new