USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 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+ 152:sc= -0.3 (180deg=-1.36!) USER MOD Single : A 183 ASN : amide:sc= -0.0331 K(o=-0.033,f=-1.8!) USER MOD Single : A 185 MET CE :methyl -151:sc= -0.614 (180deg=-3.19!) USER MOD Single : A 186 THR OG1 : rot -98:sc= 0.994 USER MOD Single : A 188 THR OG1 : rot 169:sc= -0.62! USER MOD Single : A 192 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : B 182 LYS NZ :NH3+ 152:sc= -0.245 (180deg=-1.31!) USER MOD Single : B 183 ASN : amide:sc= -0.0759 K(o=-0.076,f=-1.8!) USER MOD Single : B 185 MET CE :methyl -147:sc= -0.949 (180deg=-3.55!) USER MOD Single : B 186 THR OG1 : rot -97:sc= 1.01 USER MOD Single : B 188 THR OG1 : rot 160:sc= -0.398! USER MOD Single : B 192 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : B 193 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.409 140.324 23.540 1.00 0.00 N ATOM 72 CA GLU A 180 113.879 139.281 24.444 1.00 0.00 C ATOM 73 C GLU A 180 112.755 138.299 24.760 1.00 0.00 C ATOM 74 O GLU A 180 112.959 137.084 24.746 1.00 0.00 O ATOM 75 CB GLU A 180 114.386 139.910 25.745 1.00 0.00 C ATOM 76 CG GLU A 180 115.674 140.689 25.466 1.00 0.00 C ATOM 77 CD GLU A 180 116.113 141.436 26.721 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.377 141.403 27.694 1.00 0.00 O ATOM 79 OE2 GLU A 180 117.178 142.029 26.692 1.00 0.00 O ATOM 0 HA GLU A 180 114.692 138.742 23.957 1.00 0.00 H new ATOM 0 HB2 GLU A 180 113.628 140.575 26.159 1.00 0.00 H new ATOM 0 HB3 GLU A 180 114.571 139.135 26.489 1.00 0.00 H new ATOM 0 HG2 GLU A 180 116.460 140.005 25.146 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.513 141.394 24.651 1.00 0.00 H new ATOM 86 N VAL A 181 111.570 138.831 25.038 1.00 0.00 N ATOM 87 CA VAL A 181 110.417 137.990 25.341 1.00 0.00 C ATOM 88 C VAL A 181 110.071 137.108 24.145 1.00 0.00 C ATOM 89 O VAL A 181 109.784 135.921 24.299 1.00 0.00 O ATOM 90 CB VAL A 181 109.215 138.862 25.701 1.00 0.00 C ATOM 91 CG1 VAL A 181 107.964 137.988 25.813 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.472 139.555 27.041 1.00 0.00 C ATOM 0 H VAL A 181 111.383 139.833 25.060 1.00 0.00 H new ATOM 0 HA VAL A 181 110.667 137.352 26.189 1.00 0.00 H new ATOM 0 HB VAL A 181 109.066 139.612 24.924 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.107 138.611 26.070 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.780 137.492 24.860 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.113 137.237 26.589 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.615 140.177 27.299 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.621 138.804 27.816 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.363 140.178 26.963 1.00 0.00 H new ATOM 102 N LYS A 182 110.097 137.698 22.954 1.00 0.00 N ATOM 103 CA LYS A 182 109.793 136.954 21.737 1.00 0.00 C ATOM 104 C LYS A 182 110.789 135.813 21.545 1.00 0.00 C ATOM 105 O LYS A 182 110.415 134.714 21.133 1.00 0.00 O ATOM 106 CB LYS A 182 109.847 137.887 20.527 1.00 0.00 C ATOM 107 CG LYS A 182 109.436 137.117 19.270 1.00 0.00 C ATOM 108 CD LYS A 182 109.146 138.105 18.137 1.00 0.00 C ATOM 109 CE LYS A 182 110.464 138.642 17.577 1.00 0.00 C ATOM 110 NZ LYS A 182 111.289 137.506 17.078 1.00 0.00 N ATOM 0 H LYS A 182 110.324 138.681 22.806 1.00 0.00 H new ATOM 0 HA LYS A 182 108.790 136.537 21.830 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.182 138.737 20.680 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.854 138.288 20.408 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.230 136.432 18.975 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.553 136.512 19.474 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.577 137.613 17.348 1.00 0.00 H new ATOM 0 HD3 LYS A 182 108.533 138.928 18.506 1.00 0.00 H new ATOM 0 HE2 LYS A 182 110.268 139.346 16.769 1.00 0.00 H new ATOM 0 HE3 LYS A 182 111.005 139.187 18.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 111.910 137.838 16.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 111.869 137.130 17.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.665 136.756 16.717 1.00 0.00 H new ATOM 124 N ASN A 183 112.055 136.081 21.849 1.00 0.00 N ATOM 125 CA ASN A 183 113.096 135.071 21.689 1.00 0.00 C ATOM 126 C ASN A 183 112.783 133.841 22.533 1.00 0.00 C ATOM 127 O ASN A 183 112.849 132.711 22.046 1.00 0.00 O ATOM 128 CB ASN A 183 114.449 135.649 22.111 1.00 0.00 C ATOM 129 CG ASN A 183 114.934 136.654 21.072 1.00 0.00 C ATOM 130 OD1 ASN A 183 114.538 136.586 19.909 1.00 0.00 O ATOM 131 ND2 ASN A 183 115.772 137.590 21.425 1.00 0.00 N ATOM 0 H ASN A 183 112.383 136.979 22.204 1.00 0.00 H new ATOM 0 HA ASN A 183 113.135 134.777 20.640 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.359 136.133 23.083 1.00 0.00 H new ATOM 0 HB3 ASN A 183 115.178 134.846 22.221 1.00 0.00 H new ATOM 0 HD21 ASN A 183 116.100 138.267 20.736 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.099 137.645 22.390 1.00 0.00 H new ATOM 138 N TRP A 184 112.439 134.066 23.796 1.00 0.00 N ATOM 139 CA TRP A 184 112.107 132.966 24.694 1.00 0.00 C ATOM 140 C TRP A 184 110.761 132.355 24.323 1.00 0.00 C ATOM 141 O TRP A 184 110.620 131.136 24.247 1.00 0.00 O ATOM 142 CB TRP A 184 112.062 133.469 26.138 1.00 0.00 C ATOM 143 CG TRP A 184 111.386 132.451 27.001 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.011 131.466 27.682 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.963 132.300 27.280 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.068 130.722 28.365 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.789 131.195 28.148 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.817 133.006 26.869 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.525 130.806 28.593 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.543 132.616 27.315 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.399 131.519 28.175 1.00 0.00 C ATOM 0 H TRP A 184 112.383 134.992 24.219 1.00 0.00 H new ATOM 0 HA TRP A 184 112.876 132.200 24.599 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.073 133.655 26.501 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.526 134.417 26.187 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.076 131.289 27.691 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.290 129.921 28.957 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.918 133.853 26.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.418 129.960 29.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.670 133.165 26.993 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.417 131.225 28.515 1.00 0.00 H new ATOM 162 N MET A 185 109.772 133.215 24.092 1.00 0.00 N ATOM 163 CA MET A 185 108.430 132.745 23.769 1.00 0.00 C ATOM 164 C MET A 185 108.462 131.825 22.553 1.00 0.00 C ATOM 165 O MET A 185 107.869 130.745 22.566 1.00 0.00 O ATOM 166 CB MET A 185 107.516 133.940 23.480 1.00 0.00 C ATOM 167 CG MET A 185 106.079 133.452 23.295 1.00 0.00 C ATOM 168 SD MET A 185 104.959 134.873 23.257 1.00 0.00 S ATOM 169 CE MET A 185 105.157 135.362 24.989 1.00 0.00 C ATOM 0 H MET A 185 109.873 134.230 24.122 1.00 0.00 H new ATOM 0 HA MET A 185 108.045 132.187 24.623 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.565 134.656 24.301 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.853 134.460 22.583 1.00 0.00 H new ATOM 0 HG2 MET A 185 105.993 132.883 22.369 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.804 132.781 24.108 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.244 135.845 25.337 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.355 134.479 25.596 1.00 0.00 H new ATOM 0 HE3 MET A 185 105.992 136.057 25.078 1.00 0.00 H new ATOM 179 N THR A 186 109.160 132.255 21.508 1.00 0.00 N ATOM 180 CA THR A 186 109.234 131.473 20.283 1.00 0.00 C ATOM 181 C THR A 186 110.183 130.292 20.449 1.00 0.00 C ATOM 182 O THR A 186 109.813 129.147 20.196 1.00 0.00 O ATOM 183 CB THR A 186 109.719 132.359 19.128 1.00 0.00 C ATOM 184 OG1 THR A 186 110.945 132.977 19.493 1.00 0.00 O ATOM 185 CG2 THR A 186 108.673 133.432 18.829 1.00 0.00 C ATOM 0 H THR A 186 109.678 133.133 21.485 1.00 0.00 H new ATOM 0 HA THR A 186 108.237 131.091 20.061 1.00 0.00 H new ATOM 0 HB THR A 186 109.869 131.747 18.238 1.00 0.00 H new ATOM 0 HG1 THR A 186 110.771 133.888 19.808 1.00 0.00 H new ATOM 0 HG21 THR A 186 109.020 134.060 18.008 1.00 0.00 H new ATOM 0 HG22 THR A 186 107.733 132.956 18.549 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.519 134.047 19.716 1.00 0.00 H new ATOM 193 N GLU A 187 111.407 130.580 20.882 1.00 0.00 N ATOM 194 CA GLU A 187 112.416 129.539 21.020 1.00 0.00 C ATOM 195 C GLU A 187 111.976 128.490 22.032 1.00 0.00 C ATOM 196 O GLU A 187 112.017 127.290 21.755 1.00 0.00 O ATOM 197 CB GLU A 187 113.744 130.160 21.472 1.00 0.00 C ATOM 198 CG GLU A 187 114.830 129.082 21.497 1.00 0.00 C ATOM 199 CD GLU A 187 115.059 128.539 20.091 1.00 0.00 C ATOM 200 OE1 GLU A 187 114.698 129.225 19.147 1.00 0.00 O ATOM 201 OE2 GLU A 187 115.590 127.448 19.977 1.00 0.00 O ATOM 0 H GLU A 187 111.720 131.516 21.140 1.00 0.00 H new ATOM 0 HA GLU A 187 112.546 129.056 20.051 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.031 130.964 20.794 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.633 130.602 22.462 1.00 0.00 H new ATOM 0 HG2 GLU A 187 115.758 129.498 21.891 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.535 128.273 22.165 1.00 0.00 H new ATOM 208 N THR A 188 111.551 128.948 23.206 1.00 0.00 N ATOM 209 CA THR A 188 111.164 128.034 24.271 1.00 0.00 C ATOM 210 C THR A 188 109.949 127.211 23.865 1.00 0.00 C ATOM 211 O THR A 188 109.958 125.983 23.957 1.00 0.00 O ATOM 212 CB THR A 188 110.841 128.826 25.545 1.00 0.00 C ATOM 213 OG1 THR A 188 111.914 129.711 25.834 1.00 0.00 O ATOM 214 CG2 THR A 188 110.647 127.860 26.714 1.00 0.00 C ATOM 0 H THR A 188 111.467 129.937 23.441 1.00 0.00 H new ATOM 0 HA THR A 188 111.997 127.357 24.459 1.00 0.00 H new ATOM 0 HB THR A 188 109.926 129.399 25.395 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.642 130.336 26.538 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.418 128.424 27.618 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.824 127.181 26.492 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.561 127.286 26.867 1.00 0.00 H new ATOM 222 N LEU A 189 108.905 127.894 23.408 1.00 0.00 N ATOM 223 CA LEU A 189 107.667 127.220 23.030 1.00 0.00 C ATOM 224 C LEU A 189 107.868 126.399 21.763 1.00 0.00 C ATOM 225 O LEU A 189 107.279 125.329 21.604 1.00 0.00 O ATOM 226 CB LEU A 189 106.559 128.249 22.806 1.00 0.00 C ATOM 227 CG LEU A 189 106.337 129.049 24.091 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.252 130.104 23.853 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.889 128.105 25.209 1.00 0.00 C ATOM 0 H LEU A 189 108.890 128.907 23.291 1.00 0.00 H new ATOM 0 HA LEU A 189 107.380 126.549 23.840 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.830 128.919 21.990 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.636 127.748 22.513 1.00 0.00 H new ATOM 0 HG LEU A 189 107.267 129.539 24.379 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.093 130.675 24.768 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.567 130.777 23.056 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.323 129.612 23.566 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.731 128.675 26.125 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.959 127.615 24.921 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.658 127.351 25.379 1.00 0.00 H new ATOM 241 N LEU A 190 108.705 126.906 20.863 1.00 0.00 N ATOM 242 CA LEU A 190 108.984 126.205 19.614 1.00 0.00 C ATOM 243 C LEU A 190 109.516 124.804 19.895 1.00 0.00 C ATOM 244 O LEU A 190 109.072 123.828 19.289 1.00 0.00 O ATOM 245 CB LEU A 190 110.008 126.990 18.793 1.00 0.00 C ATOM 246 CG LEU A 190 110.431 126.162 17.579 1.00 0.00 C ATOM 247 CD1 LEU A 190 109.197 125.799 16.752 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.398 126.979 16.719 1.00 0.00 C ATOM 0 H LEU A 190 109.198 127.792 20.973 1.00 0.00 H new ATOM 0 HA LEU A 190 108.056 126.121 19.049 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.580 127.938 18.468 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.878 127.226 19.406 1.00 0.00 H new ATOM 0 HG LEU A 190 110.923 125.249 17.915 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.499 125.209 15.887 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.507 125.218 17.364 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.704 126.711 16.415 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.701 126.390 15.853 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.905 127.891 16.383 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.278 127.238 17.307 1.00 0.00 H new ATOM 260 N VAL A 191 110.470 124.712 20.815 1.00 0.00 N ATOM 261 CA VAL A 191 111.041 123.421 21.186 1.00 0.00 C ATOM 262 C VAL A 191 109.975 122.529 21.816 1.00 0.00 C ATOM 263 O VAL A 191 109.877 121.343 21.499 1.00 0.00 O ATOM 264 CB VAL A 191 112.191 123.622 22.172 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.663 122.262 22.690 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.350 124.328 21.464 1.00 0.00 C ATOM 0 H VAL A 191 110.863 125.510 21.315 1.00 0.00 H new ATOM 0 HA VAL A 191 111.419 122.937 20.285 1.00 0.00 H new ATOM 0 HB VAL A 191 111.850 124.231 23.009 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.483 122.405 23.393 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.838 121.758 23.193 1.00 0.00 H new ATOM 0 HG13 VAL A 191 113.005 121.653 21.853 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.171 124.472 22.166 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.691 123.718 20.627 1.00 0.00 H new ATOM 0 HG23 VAL A 191 113.014 125.297 21.094 1.00 0.00 H new ATOM 276 N GLN A 192 109.182 123.107 22.713 1.00 0.00 N ATOM 277 CA GLN A 192 108.118 122.357 23.373 1.00 0.00 C ATOM 278 C GLN A 192 107.103 121.857 22.349 1.00 0.00 C ATOM 279 O GLN A 192 106.636 120.721 22.429 1.00 0.00 O ATOM 280 CB GLN A 192 107.414 123.245 24.400 1.00 0.00 C ATOM 281 CG GLN A 192 106.361 122.424 25.147 1.00 0.00 C ATOM 282 CD GLN A 192 105.721 123.271 26.242 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.152 124.396 26.490 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.711 122.793 26.917 1.00 0.00 N ATOM 0 H GLN A 192 109.254 124.084 22.998 1.00 0.00 H new ATOM 0 HA GLN A 192 108.562 121.499 23.878 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.140 123.652 25.104 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.944 124.093 23.902 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.597 122.077 24.451 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.821 121.538 25.583 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.355 121.860 26.710 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.278 123.353 27.652 1.00 0.00 H new ATOM 378 N GLU B 180 111.509 141.766 32.768 1.00 0.00 N ATOM 379 CA GLU B 180 110.378 141.964 31.868 1.00 0.00 C ATOM 380 C GLU B 180 109.706 140.630 31.555 1.00 0.00 C ATOM 381 O GLU B 180 108.478 140.524 31.576 1.00 0.00 O ATOM 382 CB GLU B 180 110.856 142.613 30.567 1.00 0.00 C ATOM 383 CG GLU B 180 111.288 144.054 30.843 1.00 0.00 C ATOM 384 CD GLU B 180 111.941 144.650 29.601 1.00 0.00 C ATOM 385 OE1 GLU B 180 112.157 143.908 28.656 1.00 0.00 O ATOM 386 OE2 GLU B 180 112.217 145.837 29.613 1.00 0.00 O ATOM 0 HA GLU B 180 109.656 142.618 32.357 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.689 142.046 30.150 1.00 0.00 H new ATOM 0 HB3 GLU B 180 110.057 142.598 29.826 1.00 0.00 H new ATOM 0 HG2 GLU B 180 110.424 144.652 31.132 1.00 0.00 H new ATOM 0 HG3 GLU B 180 111.987 144.079 31.679 1.00 0.00 H new ATOM 393 N VAL B 181 110.515 139.616 31.271 1.00 0.00 N ATOM 394 CA VAL B 181 109.987 138.289 30.975 1.00 0.00 C ATOM 395 C VAL B 181 109.224 137.741 32.179 1.00 0.00 C ATOM 396 O VAL B 181 108.143 137.169 32.032 1.00 0.00 O ATOM 397 CB VAL B 181 111.131 137.339 30.619 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.592 135.913 30.498 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.748 137.765 29.286 1.00 0.00 C ATOM 0 H VAL B 181 111.532 139.686 31.239 1.00 0.00 H new ATOM 0 HA VAL B 181 109.305 138.368 30.128 1.00 0.00 H new ATOM 0 HB VAL B 181 111.890 137.375 31.401 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.408 135.236 30.244 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.150 135.609 31.447 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.833 135.876 29.716 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.564 137.089 29.030 1.00 0.00 H new ATOM 0 HG22 VAL B 181 110.988 137.729 28.505 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.132 138.781 29.371 1.00 0.00 H new ATOM 409 N LYS B 182 109.794 137.917 33.366 1.00 0.00 N ATOM 410 CA LYS B 182 109.156 137.439 34.587 1.00 0.00 C ATOM 411 C LYS B 182 107.805 138.118 34.787 1.00 0.00 C ATOM 412 O LYS B 182 106.836 137.483 35.206 1.00 0.00 O ATOM 413 CB LYS B 182 110.055 137.723 35.792 1.00 0.00 C ATOM 414 CG LYS B 182 109.411 137.151 37.057 1.00 0.00 C ATOM 415 CD LYS B 182 110.443 137.114 38.185 1.00 0.00 C ATOM 416 CE LYS B 182 110.647 138.525 38.739 1.00 0.00 C ATOM 417 NZ LYS B 182 109.349 139.047 39.253 1.00 0.00 N ATOM 0 H LYS B 182 110.690 138.383 33.509 1.00 0.00 H new ATOM 0 HA LYS B 182 109.000 136.364 34.496 1.00 0.00 H new ATOM 0 HB2 LYS B 182 111.038 137.278 35.639 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.205 138.797 35.902 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.557 137.762 37.351 1.00 0.00 H new ATOM 0 HG3 LYS B 182 109.033 136.147 36.863 1.00 0.00 H new ATOM 0 HD2 LYS B 182 110.106 136.446 38.978 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.388 136.718 37.814 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.388 138.510 39.538 1.00 0.00 H new ATOM 0 HE3 LYS B 182 111.033 139.182 37.959 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.528 139.732 40.015 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.833 139.515 38.481 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 108.780 138.259 39.623 1.00 0.00 H new ATOM 431 N ASN B 183 107.748 139.412 34.484 1.00 0.00 N ATOM 432 CA ASN B 183 106.511 140.167 34.646 1.00 0.00 C ATOM 433 C ASN B 183 105.392 139.553 33.813 1.00 0.00 C ATOM 434 O ASN B 183 104.290 139.323 34.312 1.00 0.00 O ATOM 435 CB ASN B 183 106.730 141.620 34.214 1.00 0.00 C ATOM 436 CG ASN B 183 107.587 142.348 35.244 1.00 0.00 C ATOM 437 OD1 ASN B 183 107.617 141.961 36.412 1.00 0.00 O ATOM 438 ND2 ASN B 183 108.290 143.384 34.879 1.00 0.00 N ATOM 0 H ASN B 183 108.535 139.954 34.129 1.00 0.00 H new ATOM 0 HA ASN B 183 106.223 140.136 35.697 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.216 141.649 33.239 1.00 0.00 H new ATOM 0 HB3 ASN B 183 105.770 142.124 34.106 1.00 0.00 H new ATOM 0 HD21 ASN B 183 108.866 143.876 35.562 1.00 0.00 H new ATOM 0 HD22 ASN B 183 108.263 143.703 33.910 1.00 0.00 H new ATOM 445 N TRP B 184 105.683 139.284 32.545 1.00 0.00 N ATOM 446 CA TRP B 184 104.696 138.683 31.656 1.00 0.00 C ATOM 447 C TRP B 184 104.447 137.227 32.035 1.00 0.00 C ATOM 448 O TRP B 184 103.302 136.787 32.126 1.00 0.00 O ATOM 449 CB TRP B 184 105.183 138.758 30.208 1.00 0.00 C ATOM 450 CG TRP B 184 104.363 137.843 29.355 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.246 138.199 28.682 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.572 136.427 29.081 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.760 137.095 28.006 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.541 135.979 28.222 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.548 135.500 29.486 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.480 134.656 27.782 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.488 134.167 29.047 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.456 133.747 28.196 1.00 0.00 C ATOM 0 H TRP B 184 106.587 139.471 32.112 1.00 0.00 H new ATOM 0 HA TRP B 184 103.762 139.237 31.755 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.106 139.781 29.840 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.235 138.478 30.152 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.805 139.185 28.674 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.926 137.105 27.419 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.349 135.815 30.139 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.684 134.337 27.126 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.241 133.462 29.367 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.416 132.721 27.861 1.00 0.00 H new ATOM 469 N MET B 185 105.529 136.486 32.258 1.00 0.00 N ATOM 470 CA MET B 185 105.414 135.070 32.585 1.00 0.00 C ATOM 471 C MET B 185 104.516 134.873 33.802 1.00 0.00 C ATOM 472 O MET B 185 103.614 134.035 33.789 1.00 0.00 O ATOM 473 CB MET B 185 106.802 134.490 32.876 1.00 0.00 C ATOM 474 CG MET B 185 106.691 132.977 33.076 1.00 0.00 C ATOM 475 SD MET B 185 108.348 132.250 33.106 1.00 0.00 S ATOM 476 CE MET B 185 108.756 132.550 31.369 1.00 0.00 C ATOM 0 H MET B 185 106.485 136.839 32.219 1.00 0.00 H new ATOM 0 HA MET B 185 104.972 134.553 31.733 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.480 134.710 32.051 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.223 134.955 33.767 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.170 132.760 34.008 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.103 132.535 32.272 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.393 131.746 31.001 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.839 132.585 30.781 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.282 133.500 31.278 1.00 0.00 H new ATOM 486 N THR B 186 104.767 135.651 34.850 1.00 0.00 N ATOM 487 CA THR B 186 103.991 135.529 36.076 1.00 0.00 C ATOM 488 C THR B 186 102.612 136.155 35.910 1.00 0.00 C ATOM 489 O THR B 186 101.592 135.505 36.140 1.00 0.00 O ATOM 490 CB THR B 186 104.729 136.222 37.230 1.00 0.00 C ATOM 491 OG1 THR B 186 105.003 137.569 36.870 1.00 0.00 O ATOM 492 CG2 THR B 186 106.040 135.489 37.512 1.00 0.00 C ATOM 0 H THR B 186 105.494 136.366 34.875 1.00 0.00 H new ATOM 0 HA THR B 186 103.869 134.469 36.299 1.00 0.00 H new ATOM 0 HB THR B 186 104.107 136.204 38.125 1.00 0.00 H new ATOM 0 HG1 THR B 186 105.917 137.635 36.522 1.00 0.00 H new ATOM 0 HG21 THR B 186 106.563 135.982 38.331 1.00 0.00 H new ATOM 0 HG22 THR B 186 105.827 134.456 37.786 1.00 0.00 H new ATOM 0 HG23 THR B 186 106.666 135.506 36.620 1.00 0.00 H new ATOM 500 N GLU B 187 102.587 137.420 35.500 1.00 0.00 N ATOM 501 CA GLU B 187 101.327 138.140 35.369 1.00 0.00 C ATOM 502 C GLU B 187 100.409 137.447 34.370 1.00 0.00 C ATOM 503 O GLU B 187 99.242 137.184 34.665 1.00 0.00 O ATOM 504 CB GLU B 187 101.596 139.576 34.903 1.00 0.00 C ATOM 505 CG GLU B 187 100.282 140.359 34.874 1.00 0.00 C ATOM 506 CD GLU B 187 99.709 140.467 36.284 1.00 0.00 C ATOM 507 OE1 GLU B 187 100.474 140.333 37.225 1.00 0.00 O ATOM 508 OE2 GLU B 187 98.514 140.681 36.401 1.00 0.00 O ATOM 0 H GLU B 187 103.416 137.962 35.255 1.00 0.00 H new ATOM 0 HA GLU B 187 100.837 138.154 36.343 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.305 140.060 35.574 1.00 0.00 H new ATOM 0 HB3 GLU B 187 102.049 139.569 33.912 1.00 0.00 H new ATOM 0 HG2 GLU B 187 100.451 141.355 34.464 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.567 139.862 34.219 1.00 0.00 H new ATOM 515 N THR B 188 100.944 137.148 33.191 1.00 0.00 N ATOM 516 CA THR B 188 100.143 136.539 32.138 1.00 0.00 C ATOM 517 C THR B 188 99.659 135.156 32.556 1.00 0.00 C ATOM 518 O THR B 188 98.466 134.858 32.485 1.00 0.00 O ATOM 519 CB THR B 188 100.975 136.421 30.855 1.00 0.00 C ATOM 520 OG1 THR B 188 101.557 137.681 30.553 1.00 0.00 O ATOM 521 CG2 THR B 188 100.073 135.985 29.697 1.00 0.00 C ATOM 0 H THR B 188 101.919 137.316 32.943 1.00 0.00 H new ATOM 0 HA THR B 188 99.275 137.173 31.958 1.00 0.00 H new ATOM 0 HB THR B 188 101.762 135.681 30.999 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.320 137.553 29.952 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.665 135.902 28.786 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.625 135.019 29.929 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.285 136.724 29.551 1.00 0.00 H new ATOM 529 N LEU B 189 100.590 134.317 32.999 1.00 0.00 N ATOM 530 CA LEU B 189 100.253 132.952 33.387 1.00 0.00 C ATOM 531 C LEU B 189 99.420 132.947 34.662 1.00 0.00 C ATOM 532 O LEU B 189 98.537 132.106 34.836 1.00 0.00 O ATOM 533 CB LEU B 189 101.531 132.141 33.603 1.00 0.00 C ATOM 534 CG LEU B 189 102.353 132.128 32.311 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.650 131.348 32.542 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.545 131.454 31.200 1.00 0.00 C ATOM 0 H LEU B 189 101.577 134.556 33.098 1.00 0.00 H new ATOM 0 HA LEU B 189 99.668 132.500 32.586 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.116 132.574 34.414 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.282 131.122 33.898 1.00 0.00 H new ATOM 0 HG LEU B 189 102.590 133.151 32.019 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.237 131.337 31.623 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.226 131.826 33.335 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.412 130.325 32.832 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.129 131.444 30.280 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.309 130.430 31.491 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.620 132.007 31.036 1.00 0.00 H new ATOM 548 N LEU B 190 99.707 133.891 35.553 1.00 0.00 N ATOM 549 CA LEU B 190 98.969 133.993 36.807 1.00 0.00 C ATOM 550 C LEU B 190 97.477 134.159 36.535 1.00 0.00 C ATOM 551 O LEU B 190 96.646 133.498 37.161 1.00 0.00 O ATOM 552 CB LEU B 190 99.479 135.187 37.617 1.00 0.00 C ATOM 553 CG LEU B 190 98.581 135.398 38.837 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.544 134.118 39.672 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.137 136.544 39.685 1.00 0.00 C ATOM 0 H LEU B 190 100.439 134.591 35.432 1.00 0.00 H new ATOM 0 HA LEU B 190 99.124 133.076 37.376 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.507 135.012 37.935 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.485 136.084 36.998 1.00 0.00 H new ATOM 0 HG LEU B 190 97.572 135.645 38.507 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.904 134.269 40.541 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.149 133.301 39.068 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.553 133.870 40.003 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.498 136.696 40.555 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.146 136.296 40.014 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.163 137.457 39.090 1.00 0.00 H new ATOM 567 N VAL B 191 97.143 135.046 35.605 1.00 0.00 N ATOM 568 CA VAL B 191 95.749 135.274 35.243 1.00 0.00 C ATOM 569 C VAL B 191 95.148 134.017 34.615 1.00 0.00 C ATOM 570 O VAL B 191 94.029 133.623 34.945 1.00 0.00 O ATOM 571 CB VAL B 191 95.647 136.437 34.258 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.210 136.552 33.748 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.042 137.736 34.964 1.00 0.00 C ATOM 0 H VAL B 191 97.814 135.616 35.090 1.00 0.00 H new ATOM 0 HA VAL B 191 95.193 135.518 36.148 1.00 0.00 H new ATOM 0 HB VAL B 191 96.317 136.260 33.416 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.139 137.382 33.045 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.927 135.627 33.246 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.539 136.729 34.588 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.970 138.568 34.263 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.371 137.911 35.805 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.066 137.656 35.327 1.00 0.00 H new ATOM 583 N GLN B 192 95.899 133.397 33.711 1.00 0.00 N ATOM 584 CA GLN B 192 95.435 132.181 33.054 1.00 0.00 C ATOM 585 C GLN B 192 95.203 131.075 34.079 1.00 0.00 C ATOM 586 O GLN B 192 94.212 130.347 34.007 1.00 0.00 O ATOM 587 CB GLN B 192 96.469 131.717 32.026 1.00 0.00 C ATOM 588 CG GLN B 192 95.930 130.500 31.272 1.00 0.00 C ATOM 589 CD GLN B 192 96.904 130.093 30.172 1.00 0.00 C ATOM 590 OE1 GLN B 192 97.876 130.801 29.911 1.00 0.00 O ATOM 591 NE2 GLN B 192 96.700 128.988 29.509 1.00 0.00 N ATOM 0 H GLN B 192 96.824 133.713 33.419 1.00 0.00 H new ATOM 0 HA GLN B 192 94.493 132.398 32.550 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.689 132.523 31.326 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.405 131.464 32.525 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.782 129.670 31.963 1.00 0.00 H new ATOM 0 HG3 GLN B 192 94.957 130.732 30.839 1.00 0.00 H new ATOM 0 HE21 GLN B 192 95.893 128.403 29.728 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.347 128.709 28.772 1.00 0.00 H new ATOM 600 N ASN B 193 96.122 130.955 35.032 1.00 0.00 N ATOM 601 CA ASN B 193 96.007 129.933 36.067 1.00 0.00 C ATOM 602 C ASN B 193 95.084 130.407 37.186 1.00 0.00 C ATOM 603 O ASN B 193 95.590 130.703 38.256 1.00 0.00 O ATOM 604 CB ASN B 193 97.387 129.613 36.641 1.00 0.00 C ATOM 605 CG ASN B 193 98.301 129.089 35.538 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.887 128.261 34.728 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.529 129.527 35.458 1.00 0.00 N ATOM 0 H ASN B 193 96.949 131.548 35.109 1.00 0.00 H new ATOM 0 HA ASN B 193 95.584 129.034 35.619 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.820 130.507 37.089 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.297 128.870 37.434 1.00 0.00 H new ATOM 0 HD21 ASN B 193 100.146 129.182 34.723 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.870 130.214 36.131 1.00 0.00 H new