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=-0.000911 K(o=-0.00091,f=-1.2) USER MOD Single : A 185 MET CE :methyl -147:sc= -0.729 (180deg=-3.69!) USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.182 USER MOD Single : A 188 THR OG1 : rot 159:sc= -0.392! USER MOD Single : A 192 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc=-0.00336 K(o=-0.0034,f=-1.2) USER MOD Single : B 185 MET CE :methyl -147:sc= -1.08 (180deg=-3.99!) USER MOD Single : B 186 THR OG1 : rot 83:sc= 0.205 USER MOD Single : B 188 THR OG1 : rot 166:sc= -0.506! USER MOD Single : B 192 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : B 193 ASN : amide:sc= -0.065 K(o=-0.065,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.728 140.129 23.638 1.00 0.00 N ATOM 72 CA GLU A 180 114.110 138.982 24.454 1.00 0.00 C ATOM 73 C GLU A 180 112.897 138.103 24.743 1.00 0.00 C ATOM 74 O GLU A 180 112.979 136.876 24.684 1.00 0.00 O ATOM 75 CB GLU A 180 114.722 139.459 25.772 1.00 0.00 C ATOM 76 CG GLU A 180 116.133 139.990 25.516 1.00 0.00 C ATOM 77 CD GLU A 180 116.093 141.096 24.468 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.926 142.243 24.850 1.00 0.00 O ATOM 79 OE2 GLU A 180 116.229 140.779 23.297 1.00 0.00 O ATOM 0 HA GLU A 180 114.846 138.397 23.903 1.00 0.00 H new ATOM 0 HB2 GLU A 180 114.102 140.240 26.211 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.755 138.638 26.488 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.560 140.372 26.443 1.00 0.00 H new ATOM 0 HG3 GLU A 180 116.779 139.180 25.177 1.00 0.00 H new ATOM 86 N VAL A 181 111.772 138.739 25.054 1.00 0.00 N ATOM 87 CA VAL A 181 110.549 138.004 25.356 1.00 0.00 C ATOM 88 C VAL A 181 110.142 137.133 24.172 1.00 0.00 C ATOM 89 O VAL A 181 109.790 135.966 24.340 1.00 0.00 O ATOM 90 CB VAL A 181 109.420 138.982 25.684 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.104 138.215 25.823 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.734 139.696 27.001 1.00 0.00 C ATOM 0 H VAL A 181 111.682 139.754 25.103 1.00 0.00 H new ATOM 0 HA VAL A 181 110.736 137.363 26.217 1.00 0.00 H new ATOM 0 HB VAL A 181 109.330 139.715 24.883 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.299 138.912 26.057 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.880 137.704 24.887 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.193 137.482 26.625 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.931 140.394 27.237 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.823 138.961 27.801 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.672 140.242 26.904 1.00 0.00 H new ATOM 102 N LYS A 182 110.192 137.709 22.975 1.00 0.00 N ATOM 103 CA LYS A 182 109.839 136.971 21.768 1.00 0.00 C ATOM 104 C LYS A 182 110.794 135.802 21.554 1.00 0.00 C ATOM 105 O LYS A 182 110.377 134.702 21.192 1.00 0.00 O ATOM 106 CB LYS A 182 109.887 137.900 20.554 1.00 0.00 C ATOM 107 CG LYS A 182 109.487 137.123 19.299 1.00 0.00 C ATOM 108 CD LYS A 182 109.478 138.067 18.094 1.00 0.00 C ATOM 109 CE LYS A 182 109.102 137.284 16.834 1.00 0.00 C ATOM 110 NZ LYS A 182 109.080 138.207 15.665 1.00 0.00 N ATOM 0 H LYS A 182 110.471 138.677 22.816 1.00 0.00 H new ATOM 0 HA LYS A 182 108.828 136.581 21.887 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.213 138.744 20.702 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.890 138.310 20.436 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.186 136.304 19.127 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.501 136.678 19.433 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.766 138.876 18.258 1.00 0.00 H new ATOM 0 HD3 LYS A 182 110.459 138.526 17.971 1.00 0.00 H new ATOM 0 HE2 LYS A 182 109.820 136.481 16.664 1.00 0.00 H new ATOM 0 HE3 LYS A 182 108.125 136.817 16.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 108.825 137.676 14.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 108.379 138.958 15.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.021 138.633 15.541 1.00 0.00 H new ATOM 124 N ASN A 183 112.081 136.047 21.782 1.00 0.00 N ATOM 125 CA ASN A 183 113.090 135.011 21.599 1.00 0.00 C ATOM 126 C ASN A 183 112.768 133.791 22.458 1.00 0.00 C ATOM 127 O ASN A 183 112.773 132.660 21.973 1.00 0.00 O ATOM 128 CB ASN A 183 114.470 135.553 21.977 1.00 0.00 C ATOM 129 CG ASN A 183 115.542 134.513 21.666 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.387 133.721 20.737 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.626 134.470 22.390 1.00 0.00 N ATOM 0 H ASN A 183 112.447 136.947 22.092 1.00 0.00 H new ATOM 0 HA ASN A 183 113.091 134.713 20.550 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.672 136.472 21.426 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.493 135.805 23.037 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.348 133.779 22.187 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.752 135.128 23.159 1.00 0.00 H new ATOM 138 N TRP A 184 112.488 134.031 23.735 1.00 0.00 N ATOM 139 CA TRP A 184 112.151 132.945 24.648 1.00 0.00 C ATOM 140 C TRP A 184 110.791 132.351 24.294 1.00 0.00 C ATOM 141 O TRP A 184 110.642 131.132 24.200 1.00 0.00 O ATOM 142 CB TRP A 184 112.123 133.465 26.087 1.00 0.00 C ATOM 143 CG TRP A 184 111.440 132.464 26.964 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.063 131.477 27.647 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.020 132.338 27.266 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.116 130.751 28.347 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.841 131.243 28.144 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.881 133.059 26.865 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.578 130.877 28.610 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.607 132.693 27.332 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.457 131.605 28.202 1.00 0.00 C ATOM 0 H TRP A 184 112.488 134.959 24.158 1.00 0.00 H new ATOM 0 HA TRP A 184 112.910 132.168 24.556 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.139 133.642 26.441 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.599 134.420 26.130 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.126 131.287 27.646 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.333 129.950 28.941 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.986 133.899 26.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.467 130.038 29.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.739 133.254 27.019 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.475 131.329 28.557 1.00 0.00 H new ATOM 162 N MET A 185 109.804 133.219 24.098 1.00 0.00 N ATOM 163 CA MET A 185 108.451 132.765 23.796 1.00 0.00 C ATOM 164 C MET A 185 108.453 131.844 22.579 1.00 0.00 C ATOM 165 O MET A 185 107.853 130.770 22.602 1.00 0.00 O ATOM 166 CB MET A 185 107.546 133.968 23.525 1.00 0.00 C ATOM 167 CG MET A 185 106.101 133.493 23.362 1.00 0.00 C ATOM 168 SD MET A 185 104.997 134.927 23.309 1.00 0.00 S ATOM 169 CE MET A 185 105.239 135.463 25.021 1.00 0.00 C ATOM 0 H MET A 185 109.913 134.232 24.142 1.00 0.00 H new ATOM 0 HA MET A 185 108.073 132.211 24.656 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.615 134.681 24.347 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.873 134.487 22.624 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.000 132.909 22.447 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.826 132.839 24.190 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.316 135.903 25.398 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.510 134.605 25.636 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.037 136.204 25.061 1.00 0.00 H new ATOM 179 N THR A 186 109.132 132.272 21.520 1.00 0.00 N ATOM 180 CA THR A 186 109.176 131.494 20.288 1.00 0.00 C ATOM 181 C THR A 186 110.106 130.296 20.445 1.00 0.00 C ATOM 182 O THR A 186 109.707 129.153 20.217 1.00 0.00 O ATOM 183 CB THR A 186 109.661 132.372 19.133 1.00 0.00 C ATOM 184 OG1 THR A 186 108.773 133.469 18.968 1.00 0.00 O ATOM 185 CG2 THR A 186 109.703 131.548 17.845 1.00 0.00 C ATOM 0 H THR A 186 109.656 133.147 21.490 1.00 0.00 H new ATOM 0 HA THR A 186 108.171 131.133 20.072 1.00 0.00 H new ATOM 0 HB THR A 186 110.661 132.744 19.355 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.013 134.182 19.596 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.049 132.175 17.023 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.386 130.708 17.973 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.704 131.173 17.620 1.00 0.00 H new ATOM 193 N GLU A 187 111.349 130.564 20.834 1.00 0.00 N ATOM 194 CA GLU A 187 112.347 129.508 20.950 1.00 0.00 C ATOM 195 C GLU A 187 111.905 128.463 21.971 1.00 0.00 C ATOM 196 O GLU A 187 111.922 127.264 21.694 1.00 0.00 O ATOM 197 CB GLU A 187 113.690 130.103 21.375 1.00 0.00 C ATOM 198 CG GLU A 187 114.758 129.006 21.378 1.00 0.00 C ATOM 199 CD GLU A 187 116.113 129.599 21.749 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.171 130.795 21.981 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.073 128.847 21.797 1.00 0.00 O ATOM 0 H GLU A 187 111.687 131.496 21.072 1.00 0.00 H new ATOM 0 HA GLU A 187 112.455 129.027 19.978 1.00 0.00 H new ATOM 0 HB2 GLU A 187 113.977 130.903 20.693 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.606 130.546 22.368 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.487 128.225 22.088 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.813 128.538 20.395 1.00 0.00 H new ATOM 208 N THR A 188 111.512 128.928 23.152 1.00 0.00 N ATOM 209 CA THR A 188 111.135 128.022 24.231 1.00 0.00 C ATOM 210 C THR A 188 109.904 127.209 23.843 1.00 0.00 C ATOM 211 O THR A 188 109.903 125.982 23.939 1.00 0.00 O ATOM 212 CB THR A 188 110.842 128.818 25.505 1.00 0.00 C ATOM 213 OG1 THR A 188 111.931 129.690 25.776 1.00 0.00 O ATOM 214 CG2 THR A 188 110.651 127.858 26.678 1.00 0.00 C ATOM 0 H THR A 188 111.446 129.919 23.386 1.00 0.00 H new ATOM 0 HA THR A 188 111.965 127.339 24.413 1.00 0.00 H new ATOM 0 HB THR A 188 109.932 129.402 25.367 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.630 130.417 26.360 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.443 128.427 27.584 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.816 127.190 26.469 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.558 127.271 26.819 1.00 0.00 H new ATOM 222 N LEU A 189 108.858 127.902 23.404 1.00 0.00 N ATOM 223 CA LEU A 189 107.606 127.239 23.059 1.00 0.00 C ATOM 224 C LEU A 189 107.769 126.415 21.785 1.00 0.00 C ATOM 225 O LEU A 189 107.198 125.333 21.657 1.00 0.00 O ATOM 226 CB LEU A 189 106.502 128.279 22.859 1.00 0.00 C ATOM 227 CG LEU A 189 106.326 129.090 24.144 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.259 130.165 23.927 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.887 128.160 25.276 1.00 0.00 C ATOM 0 H LEU A 189 108.852 128.914 23.280 1.00 0.00 H new ATOM 0 HA LEU A 189 107.333 126.572 23.877 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.757 128.940 22.031 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.566 127.786 22.597 1.00 0.00 H new ATOM 0 HG LEU A 189 107.272 129.564 24.407 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.133 130.743 24.843 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.569 130.828 23.119 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.313 129.691 23.665 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.761 128.737 26.192 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.941 127.687 25.012 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.645 127.393 25.431 1.00 0.00 H new ATOM 241 N LEU A 190 108.552 126.937 20.846 1.00 0.00 N ATOM 242 CA LEU A 190 108.789 126.238 19.588 1.00 0.00 C ATOM 243 C LEU A 190 109.330 124.836 19.848 1.00 0.00 C ATOM 244 O LEU A 190 108.853 123.858 19.272 1.00 0.00 O ATOM 245 CB LEU A 190 109.786 127.023 18.734 1.00 0.00 C ATOM 246 CG LEU A 190 110.151 126.205 17.494 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.887 125.911 16.685 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.135 127.000 16.633 1.00 0.00 C ATOM 0 H LEU A 190 109.030 127.834 20.931 1.00 0.00 H new ATOM 0 HA LEU A 190 107.842 126.156 19.055 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.354 127.979 18.438 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.682 127.244 19.314 1.00 0.00 H new ATOM 0 HG LEU A 190 110.611 125.266 17.800 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.148 125.328 15.802 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.186 125.346 17.299 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.425 126.849 16.377 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.397 126.419 15.749 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.674 127.939 16.327 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.036 127.209 17.209 1.00 0.00 H new ATOM 260 N VAL A 191 110.330 124.746 20.720 1.00 0.00 N ATOM 261 CA VAL A 191 110.918 123.455 21.061 1.00 0.00 C ATOM 262 C VAL A 191 109.898 122.573 21.772 1.00 0.00 C ATOM 263 O VAL A 191 109.787 121.380 21.486 1.00 0.00 O ATOM 264 CB VAL A 191 112.136 123.660 21.963 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.632 122.303 22.466 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.250 124.344 21.167 1.00 0.00 C ATOM 0 H VAL A 191 110.747 125.544 21.199 1.00 0.00 H new ATOM 0 HA VAL A 191 111.227 122.962 20.139 1.00 0.00 H new ATOM 0 HB VAL A 191 111.858 124.284 22.812 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.500 122.448 23.109 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.840 121.813 23.032 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.910 121.680 21.616 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.119 124.491 21.809 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.527 123.719 20.318 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.898 125.311 20.806 1.00 0.00 H new ATOM 276 N GLN A 192 109.155 123.166 22.700 1.00 0.00 N ATOM 277 CA GLN A 192 108.144 122.423 23.445 1.00 0.00 C ATOM 278 C GLN A 192 107.072 121.886 22.502 1.00 0.00 C ATOM 279 O GLN A 192 106.610 120.755 22.652 1.00 0.00 O ATOM 280 CB GLN A 192 107.495 123.331 24.492 1.00 0.00 C ATOM 281 CG GLN A 192 106.522 122.514 25.344 1.00 0.00 C ATOM 282 CD GLN A 192 105.876 123.406 26.398 1.00 0.00 C ATOM 283 OE1 GLN A 192 105.354 124.473 26.074 1.00 0.00 O ATOM 284 NE2 GLN A 192 105.879 123.032 27.648 1.00 0.00 N ATOM 0 H GLN A 192 109.232 124.151 22.953 1.00 0.00 H new ATOM 0 HA GLN A 192 108.630 121.583 23.942 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.261 123.779 25.125 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.967 124.149 24.002 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.754 122.071 24.710 1.00 0.00 H new ATOM 0 HG3 GLN A 192 107.050 121.691 25.826 1.00 0.00 H new ATOM 0 HE21 GLN A 192 106.312 122.148 27.915 1.00 0.00 H new ATOM 0 HE22 GLN A 192 105.448 123.624 28.358 1.00 0.00 H new ATOM 378 N GLU B 180 111.231 142.043 32.665 1.00 0.00 N ATOM 379 CA GLU B 180 110.024 142.116 31.849 1.00 0.00 C ATOM 380 C GLU B 180 109.481 140.718 31.571 1.00 0.00 C ATOM 381 O GLU B 180 108.272 140.488 31.628 1.00 0.00 O ATOM 382 CB GLU B 180 110.329 142.820 30.526 1.00 0.00 C ATOM 383 CG GLU B 180 110.491 144.321 30.772 1.00 0.00 C ATOM 384 CD GLU B 180 111.574 144.564 31.819 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.726 144.683 31.436 1.00 0.00 O ATOM 386 OE2 GLU B 180 111.234 144.628 32.988 1.00 0.00 O ATOM 0 HA GLU B 180 109.272 142.684 32.396 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.239 142.412 30.086 1.00 0.00 H new ATOM 0 HB3 GLU B 180 109.524 142.642 29.813 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.754 144.824 29.841 1.00 0.00 H new ATOM 0 HG3 GLU B 180 109.546 144.747 31.109 1.00 0.00 H new ATOM 393 N VAL B 181 110.381 139.788 31.268 1.00 0.00 N ATOM 394 CA VAL B 181 109.979 138.416 30.979 1.00 0.00 C ATOM 395 C VAL B 181 109.241 137.812 32.169 1.00 0.00 C ATOM 396 O VAL B 181 108.197 137.178 32.008 1.00 0.00 O ATOM 397 CB VAL B 181 111.210 137.569 30.657 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.804 136.099 30.540 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.816 138.036 29.331 1.00 0.00 C ATOM 0 H VAL B 181 111.386 139.957 31.216 1.00 0.00 H new ATOM 0 HA VAL B 181 109.310 138.427 30.119 1.00 0.00 H new ATOM 0 HB VAL B 181 111.945 137.680 31.454 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.683 135.496 30.310 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.371 135.765 31.483 1.00 0.00 H new ATOM 0 HG13 VAL B 181 110.069 135.987 29.743 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.694 137.433 29.100 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.080 137.925 28.535 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.106 139.083 29.413 1.00 0.00 H new ATOM 409 N LYS B 182 109.790 138.011 33.363 1.00 0.00 N ATOM 410 CA LYS B 182 109.168 137.489 34.575 1.00 0.00 C ATOM 411 C LYS B 182 107.799 138.125 34.792 1.00 0.00 C ATOM 412 O LYS B 182 106.842 137.449 35.170 1.00 0.00 O ATOM 413 CB LYS B 182 110.062 137.772 35.784 1.00 0.00 C ATOM 414 CG LYS B 182 109.405 137.212 37.048 1.00 0.00 C ATOM 415 CD LYS B 182 110.324 137.448 38.248 1.00 0.00 C ATOM 416 CE LYS B 182 109.670 136.883 39.511 1.00 0.00 C ATOM 417 NZ LYS B 182 110.567 137.109 40.678 1.00 0.00 N ATOM 0 H LYS B 182 110.657 138.526 33.517 1.00 0.00 H new ATOM 0 HA LYS B 182 109.041 136.412 34.461 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.042 137.318 35.639 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.221 138.845 35.889 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.442 137.694 37.214 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.212 136.146 36.929 1.00 0.00 H new ATOM 0 HD2 LYS B 182 111.289 136.970 38.080 1.00 0.00 H new ATOM 0 HD3 LYS B 182 110.514 138.514 38.370 1.00 0.00 H new ATOM 0 HE2 LYS B 182 108.707 137.364 39.681 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.477 135.817 39.388 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 110.123 136.725 41.537 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 111.476 136.631 40.515 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 110.729 138.129 40.799 1.00 0.00 H new ATOM 431 N ASN B 183 107.713 139.429 34.550 1.00 0.00 N ATOM 432 CA ASN B 183 106.458 140.149 34.733 1.00 0.00 C ATOM 433 C ASN B 183 105.353 139.523 33.888 1.00 0.00 C ATOM 434 O ASN B 183 104.261 139.244 34.384 1.00 0.00 O ATOM 435 CB ASN B 183 106.634 141.617 34.339 1.00 0.00 C ATOM 436 CG ASN B 183 105.353 142.391 34.623 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.606 142.044 35.538 1.00 0.00 O ATOM 438 ND2 ASN B 183 105.050 143.426 33.888 1.00 0.00 N ATOM 0 H ASN B 183 108.491 140.005 34.229 1.00 0.00 H new ATOM 0 HA ASN B 183 106.176 140.087 35.784 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.463 142.054 34.895 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.886 141.690 33.281 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.193 143.949 34.071 1.00 0.00 H new ATOM 0 HD22 ASN B 183 105.670 143.712 33.130 1.00 0.00 H new ATOM 445 N TRP B 184 105.644 139.305 32.610 1.00 0.00 N ATOM 446 CA TRP B 184 104.670 138.705 31.706 1.00 0.00 C ATOM 447 C TRP B 184 104.442 137.239 32.061 1.00 0.00 C ATOM 448 O TRP B 184 103.303 136.778 32.136 1.00 0.00 O ATOM 449 CB TRP B 184 105.161 138.812 30.262 1.00 0.00 C ATOM 450 CG TRP B 184 104.364 137.892 29.394 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.250 138.240 28.710 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.598 136.482 29.105 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.785 137.136 28.020 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.582 136.028 28.232 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.582 135.565 29.514 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.544 134.709 27.779 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.547 134.236 29.059 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.530 133.810 28.193 1.00 0.00 C ATOM 0 H TRP B 184 106.540 139.533 32.179 1.00 0.00 H new ATOM 0 HA TRP B 184 103.728 139.243 31.809 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.063 139.838 29.909 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.219 138.556 30.207 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.798 139.221 28.704 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.955 137.139 27.427 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.369 135.884 30.181 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.758 134.385 27.113 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.308 133.539 29.378 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.509 132.787 27.846 1.00 0.00 H new ATOM 469 N MET B 185 105.533 136.511 32.279 1.00 0.00 N ATOM 470 CA MET B 185 105.442 135.090 32.591 1.00 0.00 C ATOM 471 C MET B 185 104.549 134.864 33.806 1.00 0.00 C ATOM 472 O MET B 185 103.665 134.008 33.790 1.00 0.00 O ATOM 473 CB MET B 185 106.836 134.525 32.867 1.00 0.00 C ATOM 474 CG MET B 185 106.747 133.009 33.046 1.00 0.00 C ATOM 475 SD MET B 185 108.414 132.305 33.075 1.00 0.00 S ATOM 476 CE MET B 185 108.839 132.658 31.352 1.00 0.00 C ATOM 0 H MET B 185 106.484 136.879 32.246 1.00 0.00 H new ATOM 0 HA MET B 185 105.006 134.577 31.734 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.507 134.765 32.042 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.255 134.983 33.763 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.224 132.772 33.973 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.169 132.570 32.233 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.492 131.873 30.970 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.929 132.696 30.753 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.353 133.618 31.293 1.00 0.00 H new ATOM 486 N THR B 186 104.785 135.640 34.859 1.00 0.00 N ATOM 487 CA THR B 186 104.018 135.493 36.092 1.00 0.00 C ATOM 488 C THR B 186 102.626 136.094 35.930 1.00 0.00 C ATOM 489 O THR B 186 101.619 135.421 36.152 1.00 0.00 O ATOM 490 CB THR B 186 104.745 136.186 37.246 1.00 0.00 C ATOM 491 OG1 THR B 186 106.034 135.610 37.405 1.00 0.00 O ATOM 492 CG2 THR B 186 103.942 136.012 38.536 1.00 0.00 C ATOM 0 H THR B 186 105.495 136.372 34.884 1.00 0.00 H new ATOM 0 HA THR B 186 103.920 134.430 36.313 1.00 0.00 H new ATOM 0 HB THR B 186 104.847 137.249 37.026 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.657 136.022 36.771 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.461 136.506 39.357 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.954 136.455 38.412 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.838 134.950 38.759 1.00 0.00 H new ATOM 500 N GLU B 187 102.576 137.365 35.542 1.00 0.00 N ATOM 501 CA GLU B 187 101.303 138.067 35.422 1.00 0.00 C ATOM 502 C GLU B 187 100.403 137.372 34.406 1.00 0.00 C ATOM 503 O GLU B 187 99.234 137.098 34.683 1.00 0.00 O ATOM 504 CB GLU B 187 101.545 139.514 34.987 1.00 0.00 C ATOM 505 CG GLU B 187 100.215 140.269 34.967 1.00 0.00 C ATOM 506 CD GLU B 187 100.451 141.730 34.597 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.594 142.082 34.354 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.486 142.475 34.563 1.00 0.00 O ATOM 0 H GLU B 187 103.395 137.926 35.307 1.00 0.00 H new ATOM 0 HA GLU B 187 100.810 138.057 36.394 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.241 139.999 35.671 1.00 0.00 H new ATOM 0 HB3 GLU B 187 102.003 139.536 33.998 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.536 139.808 34.249 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.736 140.205 35.944 1.00 0.00 H new ATOM 515 N THR B 188 100.953 137.089 33.230 1.00 0.00 N ATOM 516 CA THR B 188 100.170 136.492 32.155 1.00 0.00 C ATOM 517 C THR B 188 99.698 135.095 32.548 1.00 0.00 C ATOM 518 O THR B 188 98.514 134.776 32.440 1.00 0.00 O ATOM 519 CB THR B 188 101.011 136.408 30.879 1.00 0.00 C ATOM 520 OG1 THR B 188 101.591 137.677 30.612 1.00 0.00 O ATOM 521 CG2 THR B 188 100.123 135.992 29.706 1.00 0.00 C ATOM 0 H THR B 188 101.931 137.262 32.998 1.00 0.00 H new ATOM 0 HA THR B 188 99.298 137.121 31.974 1.00 0.00 H new ATOM 0 HB THR B 188 101.801 135.669 31.012 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.300 137.578 29.942 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.723 135.933 28.798 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.680 135.018 29.913 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.331 136.729 29.570 1.00 0.00 H new ATOM 529 N LEU B 189 100.633 134.267 33.004 1.00 0.00 N ATOM 530 CA LEU B 189 100.311 132.890 33.359 1.00 0.00 C ATOM 531 C LEU B 189 99.481 132.846 34.638 1.00 0.00 C ATOM 532 O LEU B 189 98.599 132.001 34.789 1.00 0.00 O ATOM 533 CB LEU B 189 101.598 132.086 33.556 1.00 0.00 C ATOM 534 CG LEU B 189 102.416 132.106 32.263 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.723 131.343 32.476 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.613 131.440 31.144 1.00 0.00 C ATOM 0 H LEU B 189 101.612 134.523 33.135 1.00 0.00 H new ATOM 0 HA LEU B 189 99.730 132.452 32.547 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.181 132.508 34.374 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.359 131.059 33.832 1.00 0.00 H new ATOM 0 HG LEU B 189 102.638 133.137 31.988 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.306 131.357 31.555 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.294 131.816 33.275 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.502 130.311 32.750 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.194 131.453 30.222 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.392 130.409 31.419 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.680 131.983 30.993 1.00 0.00 H new ATOM 548 N LEU B 190 99.768 133.764 35.555 1.00 0.00 N ATOM 549 CA LEU B 190 99.035 133.828 36.814 1.00 0.00 C ATOM 550 C LEU B 190 97.541 134.000 36.556 1.00 0.00 C ATOM 551 O LEU B 190 96.715 133.300 37.142 1.00 0.00 O ATOM 552 CB LEU B 190 99.547 134.996 37.658 1.00 0.00 C ATOM 553 CG LEU B 190 98.670 135.150 38.902 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.713 133.858 39.720 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.195 136.309 39.753 1.00 0.00 C ATOM 0 H LEU B 190 100.498 134.469 35.451 1.00 0.00 H new ATOM 0 HA LEU B 190 99.194 132.894 37.353 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.583 134.821 37.950 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.531 135.916 37.073 1.00 0.00 H new ATOM 0 HG LEU B 190 97.643 135.355 38.600 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.088 133.968 40.606 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.342 133.031 39.114 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.740 133.653 40.023 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.572 136.421 40.640 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.222 136.103 40.055 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.166 137.230 39.171 1.00 0.00 H new ATOM 567 N VAL B 191 97.203 134.936 35.676 1.00 0.00 N ATOM 568 CA VAL B 191 95.805 135.181 35.336 1.00 0.00 C ATOM 569 C VAL B 191 95.204 133.969 34.631 1.00 0.00 C ATOM 570 O VAL B 191 94.072 133.574 34.913 1.00 0.00 O ATOM 571 CB VAL B 191 95.695 136.408 34.430 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.254 136.554 33.938 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.095 137.659 35.216 1.00 0.00 C ATOM 0 H VAL B 191 97.871 135.533 35.188 1.00 0.00 H new ATOM 0 HA VAL B 191 95.253 135.361 36.258 1.00 0.00 H new ATOM 0 HB VAL B 191 96.359 136.288 33.574 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.177 137.429 33.292 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.969 135.663 33.378 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.588 136.674 34.793 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.017 138.534 34.571 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.431 137.779 36.072 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.122 137.556 35.565 1.00 0.00 H new ATOM 583 N GLN B 192 95.968 133.386 33.714 1.00 0.00 N ATOM 584 CA GLN B 192 95.501 132.217 32.977 1.00 0.00 C ATOM 585 C GLN B 192 95.244 131.052 33.926 1.00 0.00 C ATOM 586 O GLN B 192 94.255 130.332 33.789 1.00 0.00 O ATOM 587 CB GLN B 192 96.542 131.808 31.933 1.00 0.00 C ATOM 588 CG GLN B 192 96.002 130.642 31.103 1.00 0.00 C ATOM 589 CD GLN B 192 97.022 130.240 30.043 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.184 129.988 30.362 1.00 0.00 O ATOM 591 NE2 GLN B 192 96.656 130.166 28.793 1.00 0.00 N ATOM 0 H GLN B 192 96.906 133.700 33.464 1.00 0.00 H new ATOM 0 HA GLN B 192 94.567 132.475 32.477 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.774 132.653 31.285 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.471 131.519 32.424 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.785 129.793 31.751 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.064 130.927 30.627 1.00 0.00 H new ATOM 0 HE21 GLN B 192 95.693 130.375 28.530 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.333 129.899 28.078 1.00 0.00 H new ATOM 600 N ASN B 193 96.141 130.872 34.890 1.00 0.00 N ATOM 601 CA ASN B 193 96.002 129.790 35.858 1.00 0.00 C ATOM 602 C ASN B 193 95.250 130.271 37.095 1.00 0.00 C ATOM 603 O ASN B 193 95.844 130.988 37.884 1.00 0.00 O ATOM 604 CB ASN B 193 97.383 129.273 36.267 1.00 0.00 C ATOM 605 CG ASN B 193 97.254 127.901 36.918 1.00 0.00 C ATOM 606 OD1 ASN B 193 96.347 127.137 36.585 1.00 0.00 O ATOM 607 ND2 ASN B 193 98.113 127.539 37.832 1.00 0.00 N ATOM 0 H ASN B 193 96.966 131.457 35.022 1.00 0.00 H new ATOM 0 HA ASN B 193 95.436 128.983 35.393 1.00 0.00 H new ATOM 0 HB2 ASN B 193 98.031 129.210 35.392 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.851 129.971 36.961 1.00 0.00 H new ATOM 0 HD21 ASN B 193 98.034 126.622 38.272 1.00 0.00 H new ATOM 0 HD22 ASN B 193 98.863 128.173 38.106 1.00 0.00 H new