USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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 X(o=0,f=0) USER MOD Single : A 185 MET CE :methyl -176:sc= -3.34 (180deg=-3.79) USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.177 USER MOD Single : A 188 THR OG1 : rot 164:sc= -0.519! USER MOD Single : A 192 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 183 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 185 MET CE :methyl -166:sc= -3.27 (180deg=-3.83) USER MOD Single : B 186 THR OG1 : rot 84:sc= 0.134 USER MOD Single : B 188 THR OG1 : rot 165:sc= -0.864! USER MOD Single : B 192 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 193 ASN :FLIP amide:sc= -1.48 F(o=-2.8!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.660 140.195 23.725 1.00 0.00 N ATOM 72 CA GLU A 180 114.066 139.108 24.610 1.00 0.00 C ATOM 73 C GLU A 180 112.900 138.157 24.856 1.00 0.00 C ATOM 74 O GLU A 180 113.060 136.936 24.797 1.00 0.00 O ATOM 75 CB GLU A 180 114.552 139.678 25.944 1.00 0.00 C ATOM 76 CG GLU A 180 114.992 138.533 26.857 1.00 0.00 C ATOM 77 CD GLU A 180 116.167 137.787 26.232 1.00 0.00 C ATOM 78 OE1 GLU A 180 116.841 138.376 25.403 1.00 0.00 O ATOM 79 OE2 GLU A 180 116.373 136.639 26.589 1.00 0.00 O ATOM 0 HA GLU A 180 114.876 138.557 24.133 1.00 0.00 H new ATOM 0 HB2 GLU A 180 115.382 140.364 25.778 1.00 0.00 H new ATOM 0 HB3 GLU A 180 113.755 140.251 26.419 1.00 0.00 H new ATOM 0 HG2 GLU A 180 115.278 138.925 27.833 1.00 0.00 H new ATOM 0 HG3 GLU A 180 114.161 137.847 27.020 1.00 0.00 H new ATOM 86 N VAL A 181 111.728 138.720 25.128 1.00 0.00 N ATOM 87 CA VAL A 181 110.539 137.911 25.372 1.00 0.00 C ATOM 88 C VAL A 181 110.221 137.053 24.149 1.00 0.00 C ATOM 89 O VAL A 181 109.864 135.882 24.278 1.00 0.00 O ATOM 90 CB VAL A 181 109.348 138.815 25.688 1.00 0.00 C ATOM 91 CG1 VAL A 181 108.093 137.959 25.874 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.629 139.593 26.975 1.00 0.00 C ATOM 0 H VAL A 181 111.576 139.727 25.185 1.00 0.00 H new ATOM 0 HA VAL A 181 110.732 137.258 26.223 1.00 0.00 H new ATOM 0 HB VAL A 181 109.192 139.514 24.866 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.243 138.603 26.099 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.893 137.402 24.958 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.247 137.261 26.697 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.781 140.239 27.202 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.783 138.894 27.797 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.524 140.202 26.844 1.00 0.00 H new ATOM 102 N LYS A 182 110.347 137.645 22.967 1.00 0.00 N ATOM 103 CA LYS A 182 110.080 136.923 21.729 1.00 0.00 C ATOM 104 C LYS A 182 111.044 135.752 21.572 1.00 0.00 C ATOM 105 O LYS A 182 110.648 134.657 21.170 1.00 0.00 O ATOM 106 CB LYS A 182 110.221 137.866 20.532 1.00 0.00 C ATOM 107 CG LYS A 182 109.913 137.104 19.242 1.00 0.00 C ATOM 108 CD LYS A 182 109.756 138.095 18.088 1.00 0.00 C ATOM 109 CE LYS A 182 111.115 138.709 17.750 1.00 0.00 C ATOM 110 NZ LYS A 182 111.009 139.489 16.486 1.00 0.00 N ATOM 0 H LYS A 182 110.630 138.617 22.840 1.00 0.00 H new ATOM 0 HA LYS A 182 109.061 136.537 21.769 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.540 138.711 20.639 1.00 0.00 H new ATOM 0 HB3 LYS A 182 111.231 138.273 20.494 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.715 136.399 19.023 1.00 0.00 H new ATOM 0 HG3 LYS A 182 109.000 136.521 19.361 1.00 0.00 H new ATOM 0 HD2 LYS A 182 109.347 137.589 17.214 1.00 0.00 H new ATOM 0 HD3 LYS A 182 109.050 138.879 18.362 1.00 0.00 H new ATOM 0 HE2 LYS A 182 111.445 139.356 18.562 1.00 0.00 H new ATOM 0 HE3 LYS A 182 111.864 137.924 17.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 111.934 139.906 16.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 110.712 138.859 15.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.307 140.247 16.604 1.00 0.00 H new ATOM 124 N ASN A 183 112.313 135.989 21.893 1.00 0.00 N ATOM 125 CA ASN A 183 113.329 134.951 21.758 1.00 0.00 C ATOM 126 C ASN A 183 112.952 133.722 22.578 1.00 0.00 C ATOM 127 O ASN A 183 112.969 132.598 22.071 1.00 0.00 O ATOM 128 CB ASN A 183 114.683 135.485 22.234 1.00 0.00 C ATOM 129 CG ASN A 183 115.755 134.414 22.062 1.00 0.00 C ATOM 130 OD1 ASN A 183 116.000 133.954 20.946 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.412 133.987 23.106 1.00 0.00 N ATOM 0 H ASN A 183 112.659 136.881 22.245 1.00 0.00 H new ATOM 0 HA ASN A 183 113.395 134.667 20.708 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.952 136.375 21.666 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.619 135.782 23.281 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.130 133.271 22.999 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.207 134.370 24.029 1.00 0.00 H new ATOM 138 N TRP A 184 112.607 133.940 23.841 1.00 0.00 N ATOM 139 CA TRP A 184 112.212 132.843 24.715 1.00 0.00 C ATOM 140 C TRP A 184 110.845 132.299 24.311 1.00 0.00 C ATOM 141 O TRP A 184 110.651 131.088 24.219 1.00 0.00 O ATOM 142 CB TRP A 184 112.160 133.324 26.167 1.00 0.00 C ATOM 143 CG TRP A 184 111.424 132.325 27.001 1.00 0.00 C ATOM 144 CD1 TRP A 184 111.991 131.289 27.656 1.00 0.00 C ATOM 145 CD2 TRP A 184 109.994 132.246 27.271 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.004 130.581 28.317 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.755 131.132 28.110 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.893 133.026 26.876 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.470 130.802 28.541 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.596 132.698 27.308 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.386 131.588 28.139 1.00 0.00 C ATOM 0 H TRP A 184 112.593 134.860 24.281 1.00 0.00 H new ATOM 0 HA TRP A 184 112.950 132.047 24.621 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.171 133.460 26.552 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.665 134.294 26.222 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.045 131.052 27.663 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.177 129.753 28.887 1.00 0.00 H new ATOM 0 HE3 TRP A 184 109.045 133.883 26.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.314 129.946 29.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.757 133.304 26.998 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.388 131.341 28.468 1.00 0.00 H new ATOM 162 N MET A 185 109.901 133.206 24.069 1.00 0.00 N ATOM 163 CA MET A 185 108.547 132.801 23.717 1.00 0.00 C ATOM 164 C MET A 185 108.559 131.886 22.498 1.00 0.00 C ATOM 165 O MET A 185 107.938 130.823 22.503 1.00 0.00 O ATOM 166 CB MET A 185 107.696 134.040 23.417 1.00 0.00 C ATOM 167 CG MET A 185 106.228 133.632 23.281 1.00 0.00 C ATOM 168 SD MET A 185 105.174 135.083 23.520 1.00 0.00 S ATOM 169 CE MET A 185 105.245 135.118 25.327 1.00 0.00 C ATOM 0 H MET A 185 110.048 134.214 24.110 1.00 0.00 H new ATOM 0 HA MET A 185 108.120 132.258 24.560 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.808 134.773 24.216 1.00 0.00 H new ATOM 0 HB3 MET A 185 108.039 134.515 22.498 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.050 133.198 22.297 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.983 132.866 24.017 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.595 135.909 25.701 1.00 0.00 H new ATOM 0 HE2 MET A 185 104.914 134.158 25.723 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.269 135.309 25.647 1.00 0.00 H new ATOM 179 N THR A 186 109.269 132.305 21.456 1.00 0.00 N ATOM 180 CA THR A 186 109.322 131.529 20.226 1.00 0.00 C ATOM 181 C THR A 186 110.200 130.295 20.396 1.00 0.00 C ATOM 182 O THR A 186 109.775 129.176 20.113 1.00 0.00 O ATOM 183 CB THR A 186 109.879 132.396 19.088 1.00 0.00 C ATOM 184 OG1 THR A 186 109.041 133.527 18.901 1.00 0.00 O ATOM 185 CG2 THR A 186 109.930 131.577 17.796 1.00 0.00 C ATOM 0 H THR A 186 109.810 133.169 21.439 1.00 0.00 H new ATOM 0 HA THR A 186 108.310 131.206 19.984 1.00 0.00 H new ATOM 0 HB THR A 186 110.885 132.728 19.345 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.292 134.229 19.537 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.326 132.194 16.989 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.575 130.710 17.940 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.925 131.242 17.537 1.00 0.00 H new ATOM 193 N GLU A 187 111.424 130.508 20.870 1.00 0.00 N ATOM 194 CA GLU A 187 112.372 129.413 21.011 1.00 0.00 C ATOM 195 C GLU A 187 111.864 128.375 22.002 1.00 0.00 C ATOM 196 O GLU A 187 111.830 127.181 21.704 1.00 0.00 O ATOM 197 CB GLU A 187 113.726 129.955 21.487 1.00 0.00 C ATOM 198 CG GLU A 187 114.735 128.807 21.574 1.00 0.00 C ATOM 199 CD GLU A 187 116.113 129.351 21.935 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.233 130.557 22.082 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.029 128.555 22.058 1.00 0.00 O ATOM 0 H GLU A 187 111.778 131.420 21.160 1.00 0.00 H new ATOM 0 HA GLU A 187 112.487 128.936 20.038 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.087 130.718 20.798 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.617 130.431 22.461 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.412 128.084 22.323 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.781 128.279 20.621 1.00 0.00 H new ATOM 208 N THR A 188 111.462 128.841 23.181 1.00 0.00 N ATOM 209 CA THR A 188 111.022 127.934 24.232 1.00 0.00 C ATOM 210 C THR A 188 109.772 127.176 23.807 1.00 0.00 C ATOM 211 O THR A 188 109.723 125.947 23.881 1.00 0.00 O ATOM 212 CB THR A 188 110.725 128.728 25.512 1.00 0.00 C ATOM 213 OG1 THR A 188 111.853 129.525 25.845 1.00 0.00 O ATOM 214 CG2 THR A 188 110.429 127.758 26.659 1.00 0.00 C ATOM 0 H THR A 188 111.432 129.830 23.429 1.00 0.00 H new ATOM 0 HA THR A 188 111.820 127.215 24.419 1.00 0.00 H new ATOM 0 HB THR A 188 109.860 129.371 25.349 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.589 130.210 26.494 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.218 128.322 27.567 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.564 127.145 26.403 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.293 127.115 26.824 1.00 0.00 H new ATOM 222 N LEU A 189 108.765 127.914 23.352 1.00 0.00 N ATOM 223 CA LEU A 189 107.500 127.304 22.955 1.00 0.00 C ATOM 224 C LEU A 189 107.681 126.467 21.695 1.00 0.00 C ATOM 225 O LEU A 189 107.065 125.411 21.544 1.00 0.00 O ATOM 226 CB LEU A 189 106.452 128.389 22.707 1.00 0.00 C ATOM 227 CG LEU A 189 106.252 129.208 23.984 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.212 130.302 23.729 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.760 128.292 25.107 1.00 0.00 C ATOM 0 H LEU A 189 108.799 128.928 23.249 1.00 0.00 H new ATOM 0 HA LEU A 189 107.162 126.653 23.762 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.772 129.039 21.892 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.509 127.935 22.402 1.00 0.00 H new ATOM 0 HG LEU A 189 107.198 129.664 24.275 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.068 130.886 24.638 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.560 130.955 22.929 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.266 129.844 23.439 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.618 128.876 26.017 1.00 0.00 H new ATOM 0 HD22 LEU A 189 104.813 127.836 24.816 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.498 127.511 25.289 1.00 0.00 H new ATOM 241 N LEU A 190 108.530 126.946 20.790 1.00 0.00 N ATOM 242 CA LEU A 190 108.796 126.225 19.550 1.00 0.00 C ATOM 243 C LEU A 190 109.303 124.818 19.851 1.00 0.00 C ATOM 244 O LEU A 190 108.842 123.842 19.257 1.00 0.00 O ATOM 245 CB LEU A 190 109.838 126.980 18.723 1.00 0.00 C ATOM 246 CG LEU A 190 110.227 126.140 17.504 1.00 0.00 C ATOM 247 CD1 LEU A 190 108.983 125.853 16.663 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.245 126.911 16.660 1.00 0.00 C ATOM 0 H LEU A 190 109.041 127.823 20.891 1.00 0.00 H new ATOM 0 HA LEU A 190 107.867 126.152 18.984 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.437 127.941 18.403 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.719 127.189 19.330 1.00 0.00 H new ATOM 0 HG LEU A 190 110.665 125.199 17.836 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.261 125.255 15.795 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.256 125.306 17.263 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.544 126.793 16.330 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.524 126.315 15.791 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.805 127.852 16.329 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.132 127.117 17.258 1.00 0.00 H new ATOM 260 N VAL A 191 110.255 124.721 20.773 1.00 0.00 N ATOM 261 CA VAL A 191 110.805 123.424 21.155 1.00 0.00 C ATOM 262 C VAL A 191 109.720 122.547 21.775 1.00 0.00 C ATOM 263 O VAL A 191 109.610 121.362 21.458 1.00 0.00 O ATOM 264 CB VAL A 191 111.944 123.615 22.156 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.395 122.253 22.684 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.120 124.306 21.462 1.00 0.00 C ATOM 0 H VAL A 191 110.659 125.517 21.266 1.00 0.00 H new ATOM 0 HA VAL A 191 111.188 122.933 20.261 1.00 0.00 H new ATOM 0 HB VAL A 191 111.598 124.230 22.987 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.207 122.390 23.398 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.558 121.759 23.177 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.742 121.638 21.854 1.00 0.00 H new ATOM 0 HG21 VAL A 191 113.933 124.443 22.175 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.465 123.690 20.631 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.800 125.277 21.085 1.00 0.00 H new ATOM 276 N GLN A 192 108.924 123.136 22.662 1.00 0.00 N ATOM 277 CA GLN A 192 107.849 122.400 23.315 1.00 0.00 C ATOM 278 C GLN A 192 106.834 121.909 22.287 1.00 0.00 C ATOM 279 O GLN A 192 106.353 120.779 22.366 1.00 0.00 O ATOM 280 CB GLN A 192 107.148 123.297 24.339 1.00 0.00 C ATOM 281 CG GLN A 192 106.078 122.490 25.076 1.00 0.00 C ATOM 282 CD GLN A 192 105.410 123.359 26.136 1.00 0.00 C ATOM 283 OE1 GLN A 192 105.799 124.510 26.334 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.421 122.874 26.836 1.00 0.00 N ATOM 0 H GLN A 192 109.002 124.113 22.943 1.00 0.00 H new ATOM 0 HA GLN A 192 108.281 121.538 23.823 1.00 0.00 H new ATOM 0 HB2 GLN A 192 107.874 123.692 25.049 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.693 124.152 23.839 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.333 122.127 24.369 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.528 121.614 25.543 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.099 121.920 26.671 1.00 0.00 H new ATOM 0 HE22 GLN A 192 103.970 123.449 27.548 1.00 0.00 H new ATOM 378 N GLU B 180 111.335 142.044 32.639 1.00 0.00 N ATOM 379 CA GLU B 180 110.184 142.160 31.749 1.00 0.00 C ATOM 380 C GLU B 180 109.556 140.792 31.506 1.00 0.00 C ATOM 381 O GLU B 180 108.335 140.639 31.577 1.00 0.00 O ATOM 382 CB GLU B 180 110.619 142.768 30.413 1.00 0.00 C ATOM 383 CG GLU B 180 109.404 142.902 29.494 1.00 0.00 C ATOM 384 CD GLU B 180 108.379 143.843 30.119 1.00 0.00 C ATOM 385 OE1 GLU B 180 108.775 144.662 30.932 1.00 0.00 O ATOM 386 OE2 GLU B 180 107.214 143.730 29.776 1.00 0.00 O ATOM 0 HA GLU B 180 109.445 142.808 32.221 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.074 143.745 30.577 1.00 0.00 H new ATOM 0 HB3 GLU B 180 111.375 142.139 29.944 1.00 0.00 H new ATOM 0 HG2 GLU B 180 109.714 143.283 28.521 1.00 0.00 H new ATOM 0 HG3 GLU B 180 108.956 141.923 29.325 1.00 0.00 H new ATOM 393 N VAL B 181 110.395 139.801 31.227 1.00 0.00 N ATOM 394 CA VAL B 181 109.909 138.447 30.984 1.00 0.00 C ATOM 395 C VAL B 181 109.158 137.927 32.208 1.00 0.00 C ATOM 396 O VAL B 181 108.115 137.285 32.080 1.00 0.00 O ATOM 397 CB VAL B 181 111.084 137.519 30.672 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.572 136.089 30.493 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.767 137.981 29.383 1.00 0.00 C ATOM 0 H VAL B 181 111.407 139.907 31.164 1.00 0.00 H new ATOM 0 HA VAL B 181 109.229 138.468 30.132 1.00 0.00 H new ATOM 0 HB VAL B 181 111.799 137.548 31.494 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.410 135.428 30.271 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.084 135.760 31.410 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.857 136.059 29.670 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.605 137.321 29.159 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.051 137.951 28.561 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.132 139.000 29.510 1.00 0.00 H new ATOM 409 N LYS B 182 109.698 138.203 33.391 1.00 0.00 N ATOM 410 CA LYS B 182 109.066 137.762 34.628 1.00 0.00 C ATOM 411 C LYS B 182 107.690 138.402 34.786 1.00 0.00 C ATOM 412 O LYS B 182 106.732 137.744 35.193 1.00 0.00 O ATOM 413 CB LYS B 182 109.943 138.135 35.825 1.00 0.00 C ATOM 414 CG LYS B 182 109.269 137.672 37.118 1.00 0.00 C ATOM 415 CD LYS B 182 110.266 137.763 38.275 1.00 0.00 C ATOM 416 CE LYS B 182 110.532 139.232 38.608 1.00 0.00 C ATOM 417 NZ LYS B 182 111.327 139.319 39.866 1.00 0.00 N ATOM 0 H LYS B 182 110.565 138.726 33.518 1.00 0.00 H new ATOM 0 HA LYS B 182 108.948 136.679 34.586 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.925 137.671 35.728 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.101 139.213 35.851 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.396 138.290 37.327 1.00 0.00 H new ATOM 0 HG3 LYS B 182 108.915 136.647 37.009 1.00 0.00 H new ATOM 0 HD2 LYS B 182 109.871 137.247 39.150 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.198 137.266 38.005 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.072 139.710 37.790 1.00 0.00 H new ATOM 0 HE3 LYS B 182 109.589 139.767 38.723 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 111.509 140.317 40.094 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 110.796 138.878 40.644 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 112.232 138.823 39.740 1.00 0.00 H new ATOM 431 N ASN B 183 107.601 139.689 34.460 1.00 0.00 N ATOM 432 CA ASN B 183 106.341 140.410 34.595 1.00 0.00 C ATOM 433 C ASN B 183 105.243 139.733 33.783 1.00 0.00 C ATOM 434 O ASN B 183 104.155 139.467 34.297 1.00 0.00 O ATOM 435 CB ASN B 183 106.516 141.853 34.109 1.00 0.00 C ATOM 436 CG ASN B 183 105.210 142.622 34.279 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.715 142.766 35.398 1.00 0.00 O ATOM 438 ND2 ASN B 183 104.618 143.126 33.232 1.00 0.00 N ATOM 0 H ASN B 183 108.377 140.248 34.105 1.00 0.00 H new ATOM 0 HA ASN B 183 106.053 140.407 35.646 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.311 142.341 34.672 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.817 141.859 33.062 1.00 0.00 H new ATOM 0 HD21 ASN B 183 103.744 143.640 33.339 1.00 0.00 H new ATOM 0 HD22 ASN B 183 105.029 143.006 32.306 1.00 0.00 H new ATOM 445 N TRP B 184 105.535 139.450 32.519 1.00 0.00 N ATOM 446 CA TRP B 184 104.567 138.791 31.651 1.00 0.00 C ATOM 447 C TRP B 184 104.384 137.332 32.055 1.00 0.00 C ATOM 448 O TRP B 184 103.261 136.839 32.144 1.00 0.00 O ATOM 449 CB TRP B 184 105.035 138.865 30.197 1.00 0.00 C ATOM 450 CG TRP B 184 104.255 137.894 29.368 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.112 138.175 28.711 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.542 136.488 29.108 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.675 137.037 28.056 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.524 135.969 28.273 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.576 135.623 29.510 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.532 134.639 27.851 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.586 134.283 29.088 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.566 133.793 28.260 1.00 0.00 C ATOM 0 H TRP B 184 106.428 139.665 32.075 1.00 0.00 H new ATOM 0 HA TRP B 184 103.611 139.304 31.753 1.00 0.00 H new ATOM 0 HB2 TRP B 184 104.901 139.876 29.813 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.099 138.638 30.135 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.617 139.135 28.698 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.831 136.992 27.484 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.367 135.991 30.147 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.745 134.266 27.213 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.384 133.627 29.403 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.580 132.762 27.939 1.00 0.00 H new ATOM 469 N MET B 185 105.500 136.648 32.298 1.00 0.00 N ATOM 470 CA MET B 185 105.450 135.235 32.647 1.00 0.00 C ATOM 471 C MET B 185 104.562 135.011 33.866 1.00 0.00 C ATOM 472 O MET B 185 103.680 134.153 33.853 1.00 0.00 O ATOM 473 CB MET B 185 106.864 134.724 32.946 1.00 0.00 C ATOM 474 CG MET B 185 106.841 133.200 33.069 1.00 0.00 C ATOM 475 SD MET B 185 108.516 132.551 32.845 1.00 0.00 S ATOM 476 CE MET B 185 108.550 132.638 31.038 1.00 0.00 C ATOM 0 H MET B 185 106.438 137.046 32.260 1.00 0.00 H new ATOM 0 HA MET B 185 105.031 134.687 31.803 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.546 135.025 32.151 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.235 135.168 33.870 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.454 132.909 34.046 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.172 132.774 32.322 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.393 132.058 30.662 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.622 132.231 30.637 1.00 0.00 H new ATOM 0 HE3 MET B 185 108.656 133.677 30.726 1.00 0.00 H new ATOM 486 N THR B 186 104.798 135.792 34.915 1.00 0.00 N ATOM 487 CA THR B 186 104.033 135.644 36.146 1.00 0.00 C ATOM 488 C THR B 186 102.620 136.187 35.978 1.00 0.00 C ATOM 489 O THR B 186 101.643 135.496 36.260 1.00 0.00 O ATOM 490 CB THR B 186 104.735 136.392 37.287 1.00 0.00 C ATOM 491 OG1 THR B 186 106.040 135.861 37.469 1.00 0.00 O ATOM 492 CG2 THR B 186 103.931 136.229 38.578 1.00 0.00 C ATOM 0 H THR B 186 105.505 136.526 34.938 1.00 0.00 H new ATOM 0 HA THR B 186 103.971 134.582 36.384 1.00 0.00 H new ATOM 0 HB THR B 186 104.806 137.451 37.037 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.657 136.285 36.837 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.431 136.761 39.388 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.931 136.639 38.438 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.858 135.171 38.830 1.00 0.00 H new ATOM 500 N GLU B 187 102.521 137.428 35.509 1.00 0.00 N ATOM 501 CA GLU B 187 101.223 138.069 35.362 1.00 0.00 C ATOM 502 C GLU B 187 100.351 137.313 34.370 1.00 0.00 C ATOM 503 O GLU B 187 99.206 136.969 34.669 1.00 0.00 O ATOM 504 CB GLU B 187 101.409 139.514 34.879 1.00 0.00 C ATOM 505 CG GLU B 187 100.046 140.204 34.790 1.00 0.00 C ATOM 506 CD GLU B 187 100.227 141.664 34.389 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.362 142.075 34.220 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.226 142.349 34.257 1.00 0.00 O ATOM 0 H GLU B 187 103.316 138.002 35.228 1.00 0.00 H new ATOM 0 HA GLU B 187 100.729 138.064 36.334 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.059 140.057 35.565 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.897 139.523 33.904 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.417 139.693 34.061 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.534 140.143 35.751 1.00 0.00 H new ATOM 515 N THR B 188 100.902 137.048 33.189 1.00 0.00 N ATOM 516 CA THR B 188 100.138 136.387 32.139 1.00 0.00 C ATOM 517 C THR B 188 99.722 134.987 32.570 1.00 0.00 C ATOM 518 O THR B 188 98.546 134.628 32.498 1.00 0.00 O ATOM 519 CB THR B 188 100.984 136.295 30.861 1.00 0.00 C ATOM 520 OG1 THR B 188 101.469 137.587 30.525 1.00 0.00 O ATOM 521 CG2 THR B 188 100.125 135.757 29.716 1.00 0.00 C ATOM 0 H THR B 188 101.863 137.278 32.938 1.00 0.00 H new ATOM 0 HA THR B 188 99.241 136.975 31.947 1.00 0.00 H new ATOM 0 HB THR B 188 101.825 135.622 31.028 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.191 137.505 29.868 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.726 135.692 28.809 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.752 134.766 29.976 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.283 136.429 29.546 1.00 0.00 H new ATOM 529 N LEU B 189 100.692 134.202 33.028 1.00 0.00 N ATOM 530 CA LEU B 189 100.420 132.826 33.433 1.00 0.00 C ATOM 531 C LEU B 189 99.563 132.796 34.691 1.00 0.00 C ATOM 532 O LEU B 189 98.696 131.935 34.844 1.00 0.00 O ATOM 533 CB LEU B 189 101.736 132.089 33.688 1.00 0.00 C ATOM 534 CG LEU B 189 102.579 132.089 32.410 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.908 131.376 32.679 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.823 131.353 31.303 1.00 0.00 C ATOM 0 H LEU B 189 101.665 134.491 33.128 1.00 0.00 H new ATOM 0 HA LEU B 189 99.876 132.330 32.629 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.284 132.571 34.497 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.536 131.065 34.004 1.00 0.00 H new ATOM 0 HG LEU B 189 102.772 133.116 32.099 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.510 131.374 31.771 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.447 131.897 33.471 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.714 130.349 32.987 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.422 131.352 30.392 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.633 130.326 31.613 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.875 131.856 31.113 1.00 0.00 H new ATOM 548 N LEU B 190 99.810 133.743 35.591 1.00 0.00 N ATOM 549 CA LEU B 190 99.047 133.820 36.833 1.00 0.00 C ATOM 550 C LEU B 190 97.557 133.956 36.536 1.00 0.00 C ATOM 551 O LEU B 190 96.730 133.271 37.137 1.00 0.00 O ATOM 552 CB LEU B 190 99.518 135.018 37.659 1.00 0.00 C ATOM 553 CG LEU B 190 98.604 135.190 38.874 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.632 133.918 39.721 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.092 136.373 39.714 1.00 0.00 C ATOM 0 H LEU B 190 100.526 134.462 35.486 1.00 0.00 H new ATOM 0 HA LEU B 190 99.211 132.903 37.399 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.548 134.868 37.983 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.505 135.922 37.049 1.00 0.00 H new ATOM 0 HG LEU B 190 97.584 135.377 38.537 1.00 0.00 H new ATOM 0 HD11 LEU B 190 97.980 134.042 40.586 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.285 133.075 39.123 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.651 133.728 40.059 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.442 136.497 40.580 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.112 136.185 40.050 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.070 137.281 39.111 1.00 0.00 H new ATOM 567 N VAL B 191 97.222 134.847 35.609 1.00 0.00 N ATOM 568 CA VAL B 191 95.829 135.054 35.229 1.00 0.00 C ATOM 569 C VAL B 191 95.250 133.784 34.610 1.00 0.00 C ATOM 570 O VAL B 191 94.131 133.382 34.927 1.00 0.00 O ATOM 571 CB VAL B 191 95.724 136.205 34.229 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.290 136.300 33.705 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.101 137.516 34.922 1.00 0.00 C ATOM 0 H VAL B 191 97.891 135.434 35.110 1.00 0.00 H new ATOM 0 HA VAL B 191 95.260 135.301 36.125 1.00 0.00 H new ATOM 0 HB VAL B 191 96.403 136.024 33.395 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.217 137.121 32.992 1.00 0.00 H new ATOM 0 HG12 VAL B 191 94.020 135.366 33.212 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.610 136.480 34.537 1.00 0.00 H new ATOM 0 HG21 VAL B 191 96.027 138.338 34.210 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.422 137.695 35.756 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.123 137.450 35.294 1.00 0.00 H new ATOM 583 N GLN B 192 96.021 133.159 33.726 1.00 0.00 N ATOM 584 CA GLN B 192 95.578 131.931 33.076 1.00 0.00 C ATOM 585 C GLN B 192 95.365 130.826 34.107 1.00 0.00 C ATOM 586 O GLN B 192 94.385 130.083 34.040 1.00 0.00 O ATOM 587 CB GLN B 192 96.618 131.479 32.050 1.00 0.00 C ATOM 588 CG GLN B 192 96.110 130.233 31.321 1.00 0.00 C ATOM 589 CD GLN B 192 97.111 129.810 30.250 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.114 130.492 30.034 1.00 0.00 O ATOM 591 NE2 GLN B 192 96.897 128.722 29.564 1.00 0.00 N ATOM 0 H GLN B 192 96.948 133.479 33.445 1.00 0.00 H new ATOM 0 HA GLN B 192 94.632 132.130 32.572 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.810 132.279 31.335 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.564 131.262 32.547 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.961 129.421 32.032 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.142 130.438 30.865 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.065 128.160 29.746 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.561 128.433 28.846 1.00 0.00 H new ATOM 600 N ASN B 193 96.288 130.725 35.057 1.00 0.00 N ATOM 601 CA ASN B 193 96.192 129.704 36.096 1.00 0.00 C ATOM 602 C ASN B 193 95.164 130.108 37.148 1.00 0.00 C ATOM 603 O ASN B 193 95.169 131.263 37.540 1.00 0.00 O ATOM 604 CB ASN B 193 97.555 129.506 36.760 1.00 0.00 C ATOM 605 CG ASN B 193 98.606 129.179 35.704 1.00 0.00 C ATOM 606 OD1 ASN B 193 99.719 129.861 35.674 1.00 0.00 O flip ATOM 607 ND2 ASN B 193 98.408 128.282 34.886 1.00 0.00 N flip ATOM 0 H ASN B 193 97.105 131.331 35.130 1.00 0.00 H new ATOM 0 HA ASN B 193 95.875 128.769 35.634 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.840 130.408 37.301 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.499 128.700 37.491 1.00 0.00 H new ATOM 0 HD21 ASN B 193 97.537 127.751 34.912 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.114 128.069 34.182 1.00 0.00 H new