USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: A 30 TYR OH : rot 165:sc= 0.149 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -9.96! C(o=-11!,f=-9.8!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 17:sc= 0.0744 USER MOD Single : A 33 HIS : no HE2:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 1.14 K(o=1.1,f=-0.11) USER MOD Single : A 40 TYR OH : rot 2:sc= 0.0239 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -123:sc= -0.24 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.407 6.464 -6.105 1.00 0.00 N ATOM 98 CA SER A 10 7.007 7.850 -5.891 1.00 0.00 C ATOM 99 C SER A 10 5.578 7.928 -5.362 1.00 0.00 C ATOM 100 O SER A 10 4.903 6.909 -5.217 1.00 0.00 O ATOM 101 CB SER A 10 7.124 8.644 -7.194 1.00 0.00 C ATOM 102 OG SER A 10 6.032 8.374 -8.055 1.00 0.00 O ATOM 0 HA SER A 10 7.676 8.284 -5.148 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.161 9.710 -6.972 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.058 8.390 -7.695 1.00 0.00 H new ATOM 0 HG SER A 10 6.129 8.894 -8.880 1.00 0.00 H new ATOM 108 N GLU A 11 5.125 9.144 -5.074 1.00 0.00 N ATOM 109 CA GLU A 11 3.777 9.355 -4.560 1.00 0.00 C ATOM 110 C GLU A 11 2.773 8.461 -5.282 1.00 0.00 C ATOM 111 O GLU A 11 1.912 7.842 -4.655 1.00 0.00 O ATOM 112 CB GLU A 11 3.372 10.823 -4.714 1.00 0.00 C ATOM 113 CG GLU A 11 3.751 11.421 -6.059 1.00 0.00 C ATOM 114 CD GLU A 11 3.517 12.918 -6.118 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.341 13.336 -6.112 1.00 0.00 O ATOM 116 OE2 GLU A 11 4.512 13.671 -6.170 1.00 0.00 O ATOM 0 H GLU A 11 5.672 9.998 -5.188 1.00 0.00 H new ATOM 0 HA GLU A 11 3.775 9.094 -3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.294 10.910 -4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.841 11.406 -3.921 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.802 11.213 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.172 10.935 -6.845 1.00 0.00 H new ATOM 123 N LEU A 12 2.890 8.398 -6.604 1.00 0.00 N ATOM 124 CA LEU A 12 1.993 7.580 -7.413 1.00 0.00 C ATOM 125 C LEU A 12 0.553 8.068 -7.291 1.00 0.00 C ATOM 126 O LEU A 12 -0.379 7.267 -7.223 1.00 0.00 O ATOM 127 CB LEU A 12 2.085 6.114 -6.987 1.00 0.00 C ATOM 128 CG LEU A 12 3.420 5.419 -7.257 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.661 4.314 -6.240 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.455 4.861 -8.672 1.00 0.00 C ATOM 0 H LEU A 12 3.597 8.903 -7.138 1.00 0.00 H new ATOM 0 HA LEU A 12 2.300 7.669 -8.455 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.876 6.053 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.299 5.558 -7.498 1.00 0.00 H new ATOM 0 HG LEU A 12 4.218 6.156 -7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.616 3.830 -6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.681 4.741 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.860 3.578 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.413 4.370 -8.846 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.649 4.139 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.329 5.674 -9.387 1.00 0.00 H new ATOM 142 N GLU A 13 0.380 9.386 -7.267 1.00 0.00 N ATOM 143 CA GLU A 13 -0.948 9.979 -7.155 1.00 0.00 C ATOM 144 C GLU A 13 -1.597 9.613 -5.824 1.00 0.00 C ATOM 145 O GLU A 13 -2.704 9.074 -5.787 1.00 0.00 O ATOM 146 CB GLU A 13 -1.836 9.518 -8.312 1.00 0.00 C ATOM 147 CG GLU A 13 -1.768 10.424 -9.530 1.00 0.00 C ATOM 148 CD GLU A 13 -2.474 11.748 -9.312 1.00 0.00 C ATOM 149 OE1 GLU A 13 -3.688 11.733 -9.022 1.00 0.00 O ATOM 150 OE2 GLU A 13 -1.811 12.800 -9.431 1.00 0.00 O ATOM 0 H GLU A 13 1.141 10.062 -7.323 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.839 11.063 -7.200 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.544 8.509 -8.603 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.869 9.464 -7.967 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.724 10.610 -9.782 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.215 9.914 -10.383 1.00 0.00 H new ATOM 157 N LEU A 14 -0.900 9.907 -4.732 1.00 0.00 N ATOM 158 CA LEU A 14 -1.407 9.609 -3.397 1.00 0.00 C ATOM 159 C LEU A 14 -2.816 10.165 -3.213 1.00 0.00 C ATOM 160 O LEU A 14 -3.207 11.150 -3.838 1.00 0.00 O ATOM 161 CB LEU A 14 -0.474 10.190 -2.333 1.00 0.00 C ATOM 162 CG LEU A 14 0.987 9.744 -2.406 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.907 10.845 -1.901 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.194 8.465 -1.608 1.00 0.00 C ATOM 0 H LEU A 14 0.018 10.352 -4.745 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.446 8.526 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.505 11.277 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.865 9.925 -1.351 1.00 0.00 H new ATOM 0 HG LEU A 14 1.234 9.542 -3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.942 10.510 -1.960 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.779 11.737 -2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.660 11.079 -0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.239 8.162 -1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.929 8.640 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.562 7.676 -2.015 1.00 0.00 H new ATOM 176 N PRO A 15 -3.596 9.521 -2.332 1.00 0.00 N ATOM 177 CA PRO A 15 -4.972 9.935 -2.042 1.00 0.00 C ATOM 178 C PRO A 15 -5.032 11.254 -1.280 1.00 0.00 C ATOM 179 O PRO A 15 -5.084 12.327 -1.880 1.00 0.00 O ATOM 180 CB PRO A 15 -5.512 8.793 -1.178 1.00 0.00 C ATOM 181 CG PRO A 15 -4.304 8.193 -0.546 1.00 0.00 C ATOM 182 CD PRO A 15 -3.195 8.339 -1.550 1.00 0.00 C ATOM 0 HA PRO A 15 -5.546 10.107 -2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.211 9.161 -0.427 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.049 8.060 -1.781 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.057 8.703 0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.472 7.144 -0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.230 8.487 -1.065 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.103 7.453 -2.179 1.00 0.00 H new ATOM 190 N ALA A 16 -5.024 11.167 0.046 1.00 0.00 N ATOM 191 CA ALA A 16 -5.075 12.354 0.891 1.00 0.00 C ATOM 192 C ALA A 16 -4.291 12.143 2.182 1.00 0.00 C ATOM 193 O ALA A 16 -4.416 11.107 2.833 1.00 0.00 O ATOM 194 CB ALA A 16 -6.519 12.719 1.201 1.00 0.00 C ATOM 0 H ALA A 16 -4.983 10.286 0.559 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.613 13.178 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.542 13.607 1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.051 12.921 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.000 11.891 1.722 1.00 0.00 H new ATOM 200 N GLY A 17 -3.482 13.134 2.545 1.00 0.00 N ATOM 201 CA GLY A 17 -2.689 13.036 3.757 1.00 0.00 C ATOM 202 C GLY A 17 -1.393 12.280 3.542 1.00 0.00 C ATOM 203 O GLY A 17 -0.911 11.594 4.443 1.00 0.00 O ATOM 0 H GLY A 17 -3.362 14.002 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.465 14.038 4.123 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.273 12.537 4.530 1.00 0.00 H new ATOM 207 N TRP A 18 -0.828 12.404 2.346 1.00 0.00 N ATOM 208 CA TRP A 18 0.419 11.725 2.016 1.00 0.00 C ATOM 209 C TRP A 18 1.479 12.723 1.562 1.00 0.00 C ATOM 210 O TRP A 18 1.201 13.617 0.764 1.00 0.00 O ATOM 211 CB TRP A 18 0.182 10.682 0.922 1.00 0.00 C ATOM 212 CG TRP A 18 -0.630 9.511 1.384 1.00 0.00 C ATOM 213 CD1 TRP A 18 -1.977 9.339 1.241 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.146 8.348 2.066 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.360 8.141 1.793 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.255 7.514 2.305 1.00 0.00 C ATOM 217 CE3 TRP A 18 1.116 7.931 2.496 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.137 6.288 2.956 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.231 6.714 3.142 1.00 0.00 C ATOM 220 CH2 TRP A 18 0.110 5.904 3.366 1.00 0.00 C ATOM 0 H TRP A 18 -1.214 12.968 1.589 1.00 0.00 H new ATOM 0 HA TRP A 18 0.779 11.224 2.914 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.324 11.157 0.081 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.145 10.326 0.555 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.644 10.042 0.764 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.313 7.777 1.818 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.986 8.548 2.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.000 5.663 3.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.202 6.382 3.480 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.233 4.958 3.872 1.00 0.00 H new ATOM 231 N GLU A 19 2.694 12.564 2.077 1.00 0.00 N ATOM 232 CA GLU A 19 3.795 13.453 1.725 1.00 0.00 C ATOM 233 C GLU A 19 5.080 12.663 1.493 1.00 0.00 C ATOM 234 O GLU A 19 5.582 11.993 2.395 1.00 0.00 O ATOM 235 CB GLU A 19 4.014 14.492 2.826 1.00 0.00 C ATOM 236 CG GLU A 19 5.081 15.521 2.490 1.00 0.00 C ATOM 237 CD GLU A 19 5.031 16.732 3.401 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.557 16.645 4.531 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.468 17.765 2.985 1.00 0.00 O ATOM 0 H GLU A 19 2.941 11.828 2.739 1.00 0.00 H new ATOM 0 HA GLU A 19 3.532 13.965 0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.073 15.007 3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.293 13.980 3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.064 15.056 2.563 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.957 15.843 1.456 1.00 0.00 H new ATOM 246 N LYS A 20 5.607 12.747 0.276 1.00 0.00 N ATOM 247 CA LYS A 20 6.833 12.041 -0.077 1.00 0.00 C ATOM 248 C LYS A 20 8.058 12.783 0.448 1.00 0.00 C ATOM 249 O LYS A 20 8.362 13.891 0.003 1.00 0.00 O ATOM 250 CB LYS A 20 6.934 11.879 -1.595 1.00 0.00 C ATOM 251 CG LYS A 20 8.254 11.287 -2.058 1.00 0.00 C ATOM 252 CD LYS A 20 8.299 11.138 -3.569 1.00 0.00 C ATOM 253 CE LYS A 20 9.728 11.015 -4.075 1.00 0.00 C ATOM 254 NZ LYS A 20 9.778 10.563 -5.493 1.00 0.00 N ATOM 0 H LYS A 20 5.204 13.297 -0.483 1.00 0.00 H new ATOM 0 HA LYS A 20 6.801 11.055 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.119 11.242 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.797 12.853 -2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.075 11.925 -1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.401 10.313 -1.591 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.730 10.257 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.820 11.999 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.230 11.978 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.275 10.310 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.769 10.492 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.322 9.632 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.278 11.249 -6.094 1.00 0.00 H new ATOM 268 N ILE A 21 8.758 12.166 1.394 1.00 0.00 N ATOM 269 CA ILE A 21 9.950 12.768 1.977 1.00 0.00 C ATOM 270 C ILE A 21 11.208 12.016 1.554 1.00 0.00 C ATOM 271 O ILE A 21 11.341 10.819 1.807 1.00 0.00 O ATOM 272 CB ILE A 21 9.874 12.794 3.515 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.942 13.914 3.982 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.262 12.970 4.111 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.476 13.550 3.908 1.00 0.00 C ATOM 0 H ILE A 21 8.520 11.249 1.773 1.00 0.00 H new ATOM 0 HA ILE A 21 9.999 13.792 1.607 1.00 0.00 H new ATOM 0 HB ILE A 21 9.470 11.842 3.860 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.191 14.178 5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.119 14.801 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.192 12.986 5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.899 12.141 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.692 13.909 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.874 14.391 4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.211 13.314 2.877 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.284 12.682 4.539 1.00 0.00 H new ATOM 287 N GLU A 22 12.129 12.727 0.911 1.00 0.00 N ATOM 288 CA GLU A 22 13.376 12.126 0.455 1.00 0.00 C ATOM 289 C GLU A 22 14.509 12.411 1.437 1.00 0.00 C ATOM 290 O GLU A 22 14.871 13.565 1.665 1.00 0.00 O ATOM 291 CB GLU A 22 13.745 12.655 -0.933 1.00 0.00 C ATOM 292 CG GLU A 22 12.641 12.485 -1.962 1.00 0.00 C ATOM 293 CD GLU A 22 12.689 13.541 -3.049 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.455 13.361 -4.019 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.961 14.549 -2.930 1.00 0.00 O ATOM 0 H GLU A 22 12.035 13.719 0.694 1.00 0.00 H new ATOM 0 HA GLU A 22 13.230 11.047 0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.997 13.713 -0.854 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.639 12.139 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.722 11.497 -2.416 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.674 12.528 -1.462 1.00 0.00 H new ATOM 302 N ASP A 23 15.062 11.351 2.016 1.00 0.00 N ATOM 303 CA ASP A 23 16.153 11.485 2.974 1.00 0.00 C ATOM 304 C ASP A 23 17.384 10.715 2.507 1.00 0.00 C ATOM 305 O ASP A 23 17.286 9.647 1.903 1.00 0.00 O ATOM 306 CB ASP A 23 15.716 10.985 4.351 1.00 0.00 C ATOM 307 CG ASP A 23 15.120 12.088 5.205 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.729 13.175 5.280 1.00 0.00 O ATOM 309 OD2 ASP A 23 14.043 11.863 5.796 1.00 0.00 O ATOM 0 H ASP A 23 14.773 10.389 1.839 1.00 0.00 H new ATOM 0 HA ASP A 23 16.413 12.541 3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.983 10.188 4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.574 10.553 4.867 1.00 0.00 H new ATOM 314 N PRO A 24 18.573 11.268 2.791 1.00 0.00 N ATOM 315 CA PRO A 24 19.846 10.650 2.409 1.00 0.00 C ATOM 316 C PRO A 24 20.136 9.382 3.204 1.00 0.00 C ATOM 317 O PRO A 24 20.717 8.430 2.682 1.00 0.00 O ATOM 318 CB PRO A 24 20.877 11.733 2.734 1.00 0.00 C ATOM 319 CG PRO A 24 20.240 12.556 3.800 1.00 0.00 C ATOM 320 CD PRO A 24 18.765 12.540 3.509 1.00 0.00 C ATOM 0 HA PRO A 24 19.851 10.338 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.814 11.296 3.078 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.109 12.335 1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.447 12.144 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.629 13.574 3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.174 12.578 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.466 13.394 2.901 1.00 0.00 H new ATOM 328 N VAL A 25 19.728 9.375 4.469 1.00 0.00 N ATOM 329 CA VAL A 25 19.943 8.223 5.335 1.00 0.00 C ATOM 330 C VAL A 25 18.669 7.398 5.479 1.00 0.00 C ATOM 331 O VAL A 25 18.702 6.169 5.413 1.00 0.00 O ATOM 332 CB VAL A 25 20.423 8.654 6.734 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.757 7.437 7.583 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.623 9.582 6.622 1.00 0.00 C ATOM 0 H VAL A 25 19.247 10.155 4.917 1.00 0.00 H new ATOM 0 HA VAL A 25 20.716 7.614 4.865 1.00 0.00 H new ATOM 0 HB VAL A 25 19.616 9.198 7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.094 7.762 8.567 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.869 6.814 7.691 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.547 6.862 7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.949 9.877 7.619 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.436 9.065 6.112 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.345 10.470 6.054 1.00 0.00 H new ATOM 344 N TYR A 26 17.547 8.082 5.676 1.00 0.00 N ATOM 345 CA TYR A 26 16.261 7.412 5.831 1.00 0.00 C ATOM 346 C TYR A 26 15.704 6.983 4.478 1.00 0.00 C ATOM 347 O TYR A 26 14.983 5.991 4.376 1.00 0.00 O ATOM 348 CB TYR A 26 15.265 8.333 6.537 1.00 0.00 C ATOM 349 CG TYR A 26 15.697 8.740 7.928 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.712 9.669 8.118 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.089 8.196 9.053 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.111 10.043 9.386 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.480 8.565 10.325 1.00 0.00 C ATOM 354 CZ TYR A 26 16.491 9.489 10.487 1.00 0.00 C ATOM 355 OH TYR A 26 16.884 9.860 11.752 1.00 0.00 O ATOM 0 H TYR A 26 17.502 9.099 5.732 1.00 0.00 H new ATOM 0 HA TYR A 26 16.415 6.520 6.439 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.121 9.229 5.934 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.299 7.831 6.598 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.198 10.107 7.259 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.297 7.472 8.930 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.904 10.765 9.515 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.997 8.132 11.188 1.00 0.00 H new ATOM 0 HH TYR A 26 16.347 9.379 12.416 1.00 0.00 H new ATOM 365 N GLY A 27 16.044 7.739 3.438 1.00 0.00 N ATOM 366 CA GLY A 27 15.569 7.422 2.104 1.00 0.00 C ATOM 367 C GLY A 27 14.239 8.078 1.790 1.00 0.00 C ATOM 368 O GLY A 27 13.788 8.961 2.520 1.00 0.00 O ATOM 0 H GLY A 27 16.640 8.565 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.310 7.743 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.470 6.341 2.005 1.00 0.00 H new ATOM 372 N ILE A 28 13.611 7.648 0.702 1.00 0.00 N ATOM 373 CA ILE A 28 12.325 8.200 0.293 1.00 0.00 C ATOM 374 C ILE A 28 11.172 7.449 0.949 1.00 0.00 C ATOM 375 O ILE A 28 10.966 6.261 0.696 1.00 0.00 O ATOM 376 CB ILE A 28 12.152 8.150 -1.236 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.291 8.905 -1.925 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.805 8.734 -1.635 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.071 9.108 -3.408 1.00 0.00 C ATOM 0 H ILE A 28 13.972 6.919 0.087 1.00 0.00 H new ATOM 0 HA ILE A 28 12.310 9.240 0.618 1.00 0.00 H new ATOM 0 HB ILE A 28 12.185 7.109 -1.557 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.413 9.877 -1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.222 8.358 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.697 8.692 -2.719 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.006 8.158 -1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.746 9.771 -1.304 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.917 9.650 -3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.979 8.139 -3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.158 9.682 -3.565 1.00 0.00 H new ATOM 391 N TYR A 29 10.420 8.149 1.791 1.00 0.00 N ATOM 392 CA TYR A 29 9.286 7.549 2.484 1.00 0.00 C ATOM 393 C TYR A 29 8.123 8.532 2.579 1.00 0.00 C ATOM 394 O TYR A 29 8.325 9.740 2.705 1.00 0.00 O ATOM 395 CB TYR A 29 9.700 7.095 3.885 1.00 0.00 C ATOM 396 CG TYR A 29 10.119 8.230 4.790 1.00 0.00 C ATOM 397 CD1 TYR A 29 11.440 8.658 4.835 1.00 0.00 C ATOM 398 CD2 TYR A 29 9.194 8.876 5.602 1.00 0.00 C ATOM 399 CE1 TYR A 29 11.828 9.695 5.662 1.00 0.00 C ATOM 400 CE2 TYR A 29 9.572 9.914 6.430 1.00 0.00 C ATOM 401 CZ TYR A 29 10.890 10.320 6.457 1.00 0.00 C ATOM 402 OH TYR A 29 11.271 11.354 7.282 1.00 0.00 O ATOM 0 H TYR A 29 10.575 9.133 2.010 1.00 0.00 H new ATOM 0 HA TYR A 29 8.959 6.682 1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.868 6.562 4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.524 6.387 3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.177 8.172 4.213 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.161 8.560 5.585 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.860 10.014 5.686 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.840 10.406 7.053 1.00 0.00 H new ATOM 0 HH TYR A 29 12.148 11.691 7.001 1.00 0.00 H new ATOM 412 N TYR A 30 6.905 8.004 2.518 1.00 0.00 N ATOM 413 CA TYR A 30 5.709 8.833 2.595 1.00 0.00 C ATOM 414 C TYR A 30 5.168 8.879 4.021 1.00 0.00 C ATOM 415 O TYR A 30 4.994 7.845 4.665 1.00 0.00 O ATOM 416 CB TYR A 30 4.632 8.302 1.647 1.00 0.00 C ATOM 417 CG TYR A 30 5.188 7.705 0.373 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.661 8.517 -0.650 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.241 6.328 0.194 1.00 0.00 C ATOM 420 CE1 TYR A 30 6.169 7.976 -1.815 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.749 5.778 -0.967 1.00 0.00 C ATOM 422 CZ TYR A 30 6.211 6.606 -1.969 1.00 0.00 C ATOM 423 OH TYR A 30 6.717 6.063 -3.127 1.00 0.00 O ATOM 0 H TYR A 30 6.721 7.006 2.415 1.00 0.00 H new ATOM 0 HA TYR A 30 5.981 9.845 2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.043 7.546 2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.952 9.115 1.391 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.631 9.590 -0.532 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.879 5.677 0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.531 8.622 -2.601 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.784 4.706 -1.090 1.00 0.00 H new ATOM 0 HH TYR A 30 6.899 5.110 -2.989 1.00 0.00 H new ATOM 433 N VAL A 31 4.904 10.088 4.508 1.00 0.00 N ATOM 434 CA VAL A 31 4.382 10.271 5.857 1.00 0.00 C ATOM 435 C VAL A 31 2.894 10.599 5.830 1.00 0.00 C ATOM 436 O VAL A 31 2.414 11.279 4.923 1.00 0.00 O ATOM 437 CB VAL A 31 5.131 11.393 6.601 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.723 12.756 6.063 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.873 11.303 8.098 1.00 0.00 C ATOM 0 H VAL A 31 5.043 10.955 3.988 1.00 0.00 H new ATOM 0 HA VAL A 31 4.534 9.330 6.386 1.00 0.00 H new ATOM 0 HB VAL A 31 6.200 11.267 6.431 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.262 13.536 6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.963 12.815 5.001 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.651 12.895 6.201 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.410 12.103 8.608 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.805 11.403 8.290 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.220 10.339 8.470 1.00 0.00 H new ATOM 449 N ASP A 32 2.168 10.112 6.831 1.00 0.00 N ATOM 450 CA ASP A 32 0.733 10.355 6.923 1.00 0.00 C ATOM 451 C ASP A 32 0.435 11.476 7.913 1.00 0.00 C ATOM 452 O ASP A 32 0.658 11.333 9.116 1.00 0.00 O ATOM 453 CB ASP A 32 0.005 9.078 7.345 1.00 0.00 C ATOM 454 CG ASP A 32 0.205 7.944 6.359 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.296 7.336 6.368 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.728 7.665 5.577 1.00 0.00 O ATOM 0 H ASP A 32 2.550 9.547 7.590 1.00 0.00 H new ATOM 0 HA ASP A 32 0.376 10.659 5.939 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.361 8.768 8.327 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.060 9.286 7.443 1.00 0.00 H new ATOM 461 N HIS A 33 -0.070 12.593 7.399 1.00 0.00 N ATOM 462 CA HIS A 33 -0.399 13.740 8.238 1.00 0.00 C ATOM 463 C HIS A 33 -1.797 13.596 8.832 1.00 0.00 C ATOM 464 O HIS A 33 -2.350 14.550 9.382 1.00 0.00 O ATOM 465 CB HIS A 33 -0.307 15.034 7.429 1.00 0.00 C ATOM 466 CG HIS A 33 1.075 15.336 6.937 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.173 15.397 7.769 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.535 15.593 5.690 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.248 15.680 7.055 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.888 15.804 5.790 1.00 0.00 N ATOM 0 H HIS A 33 -0.260 12.728 6.406 1.00 0.00 H new ATOM 0 HA HIS A 33 0.321 13.779 9.055 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.981 14.968 6.575 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.654 15.864 8.045 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.158 15.247 8.778 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.947 15.626 4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.251 15.791 7.440 1.00 0.00 H new ATOM 478 N ILE A 34 -2.363 12.400 8.717 1.00 0.00 N ATOM 479 CA ILE A 34 -3.696 12.132 9.243 1.00 0.00 C ATOM 480 C ILE A 34 -3.659 11.032 10.299 1.00 0.00 C ATOM 481 O ILE A 34 -4.453 11.034 11.239 1.00 0.00 O ATOM 482 CB ILE A 34 -4.670 11.720 8.123 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.619 12.731 6.976 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.085 11.603 8.670 1.00 0.00 C ATOM 485 CD1 ILE A 34 -5.078 14.117 7.370 1.00 0.00 C ATOM 0 H ILE A 34 -1.920 11.601 8.264 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.048 13.058 9.698 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.368 10.746 7.738 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.598 12.789 6.599 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.241 12.370 6.157 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.762 11.311 7.867 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.110 10.850 9.457 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.398 12.564 9.078 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.015 14.780 6.507 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.110 14.073 7.719 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.441 14.498 8.168 1.00 0.00 H new ATOM 497 N ASN A 35 -2.731 10.095 10.138 1.00 0.00 N ATOM 498 CA ASN A 35 -2.589 8.990 11.079 1.00 0.00 C ATOM 499 C ASN A 35 -1.195 8.978 11.699 1.00 0.00 C ATOM 500 O ASN A 35 -0.774 7.981 12.285 1.00 0.00 O ATOM 501 CB ASN A 35 -2.858 7.657 10.376 1.00 0.00 C ATOM 502 CG ASN A 35 -4.324 7.270 10.412 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.727 6.394 11.177 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.128 7.923 9.582 1.00 0.00 N ATOM 0 H ASN A 35 -2.066 10.079 9.365 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.320 9.128 11.876 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.528 7.723 9.339 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.266 6.874 10.850 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.124 7.706 9.561 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.749 8.642 8.965 1.00 0.00 H new ATOM 511 N ARG A 36 -0.485 10.094 11.566 1.00 0.00 N ATOM 512 CA ARG A 36 0.861 10.212 12.113 1.00 0.00 C ATOM 513 C ARG A 36 1.615 8.892 11.991 1.00 0.00 C ATOM 514 O ARG A 36 2.135 8.367 12.976 1.00 0.00 O ATOM 515 CB ARG A 36 0.803 10.644 13.580 1.00 0.00 C ATOM 516 CG ARG A 36 0.163 12.007 13.788 1.00 0.00 C ATOM 517 CD ARG A 36 -1.346 11.898 13.939 1.00 0.00 C ATOM 518 NE ARG A 36 -1.722 11.088 15.095 1.00 0.00 N ATOM 519 CZ ARG A 36 -2.973 10.954 15.522 1.00 0.00 C ATOM 520 NH1 ARG A 36 -3.962 11.572 14.892 1.00 0.00 N ATOM 521 NH2 ARG A 36 -3.236 10.199 16.581 1.00 0.00 N ATOM 0 H ARG A 36 -0.820 10.929 11.084 1.00 0.00 H new ATOM 0 HA ARG A 36 1.394 10.970 11.539 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.245 9.899 14.148 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.815 10.661 13.985 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.585 12.476 14.676 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.399 12.654 12.943 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.773 12.896 14.041 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.770 11.460 13.036 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.984 10.599 15.602 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.764 12.152 14.077 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.921 11.467 15.222 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.478 9.721 17.068 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.197 10.097 16.908 1.00 0.00 H new ATOM 535 N LYS A 37 1.672 8.359 10.775 1.00 0.00 N ATOM 536 CA LYS A 37 2.363 7.100 10.521 1.00 0.00 C ATOM 537 C LYS A 37 3.175 7.175 9.232 1.00 0.00 C ATOM 538 O LYS A 37 2.910 8.010 8.366 1.00 0.00 O ATOM 539 CB LYS A 37 1.357 5.950 10.437 1.00 0.00 C ATOM 540 CG LYS A 37 0.431 6.039 9.236 1.00 0.00 C ATOM 541 CD LYS A 37 -0.305 4.731 9.001 1.00 0.00 C ATOM 542 CE LYS A 37 -1.305 4.850 7.861 1.00 0.00 C ATOM 543 NZ LYS A 37 -2.145 3.628 7.730 1.00 0.00 N ATOM 0 H LYS A 37 1.247 8.780 9.949 1.00 0.00 H new ATOM 0 HA LYS A 37 3.047 6.916 11.350 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.900 5.006 10.398 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.758 5.935 11.347 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.291 6.841 9.391 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.009 6.297 8.348 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.414 3.944 8.775 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.825 4.436 9.913 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.946 5.715 8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.772 5.026 6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.813 3.749 6.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.536 2.806 7.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.674 3.474 8.612 1.00 0.00 H new ATOM 557 N THR A 38 4.165 6.297 9.110 1.00 0.00 N ATOM 558 CA THR A 38 5.015 6.263 7.927 1.00 0.00 C ATOM 559 C THR A 38 5.371 4.831 7.545 1.00 0.00 C ATOM 560 O THR A 38 5.523 3.969 8.410 1.00 0.00 O ATOM 561 CB THR A 38 6.314 7.062 8.145 1.00 0.00 C ATOM 562 OG1 THR A 38 6.901 6.708 9.403 1.00 0.00 O ATOM 563 CG2 THR A 38 6.042 8.558 8.110 1.00 0.00 C ATOM 0 H THR A 38 4.398 5.599 9.817 1.00 0.00 H new ATOM 0 HA THR A 38 4.447 6.721 7.117 1.00 0.00 H new ATOM 0 HB THR A 38 7.005 6.816 7.339 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.727 7.219 9.534 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.974 9.101 8.266 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.622 8.829 7.141 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.334 8.818 8.897 1.00 0.00 H new ATOM 571 N GLN A 39 5.502 4.585 6.246 1.00 0.00 N ATOM 572 CA GLN A 39 5.841 3.255 5.751 1.00 0.00 C ATOM 573 C GLN A 39 6.627 3.343 4.448 1.00 0.00 C ATOM 574 O GLN A 39 6.819 4.429 3.899 1.00 0.00 O ATOM 575 CB GLN A 39 4.571 2.429 5.540 1.00 0.00 C ATOM 576 CG GLN A 39 3.573 3.077 4.595 1.00 0.00 C ATOM 577 CD GLN A 39 2.264 2.317 4.517 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.407 2.441 5.392 1.00 0.00 O ATOM 579 NE2 GLN A 39 2.102 1.523 3.464 1.00 0.00 N ATOM 0 H GLN A 39 5.379 5.288 5.517 1.00 0.00 H new ATOM 0 HA GLN A 39 6.466 2.765 6.498 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.846 1.449 5.149 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.091 2.264 6.504 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.377 4.098 4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.011 3.142 3.599 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.839 1.450 2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.241 0.986 3.358 1.00 0.00 H new ATOM 588 N TYR A 40 7.080 2.195 3.957 1.00 0.00 N ATOM 589 CA TYR A 40 7.848 2.142 2.719 1.00 0.00 C ATOM 590 C TYR A 40 6.944 1.831 1.530 1.00 0.00 C ATOM 591 O TYR A 40 6.934 2.559 0.538 1.00 0.00 O ATOM 592 CB TYR A 40 8.952 1.089 2.824 1.00 0.00 C ATOM 593 CG TYR A 40 10.234 1.614 3.430 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.776 2.825 3.018 1.00 0.00 C ATOM 595 CD2 TYR A 40 10.902 0.899 4.417 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.947 3.308 3.569 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.073 1.375 4.975 1.00 0.00 C ATOM 598 CZ TYR A 40 12.592 2.579 4.547 1.00 0.00 C ATOM 599 OH TYR A 40 13.758 3.058 5.099 1.00 0.00 O ATOM 0 H TYR A 40 6.928 1.288 4.398 1.00 0.00 H new ATOM 0 HA TYR A 40 8.302 3.120 2.561 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.591 0.255 3.425 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.164 0.697 1.829 1.00 0.00 H new ATOM 0 HD1 TYR A 40 10.273 3.399 2.254 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.499 -0.045 4.754 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.355 4.251 3.236 1.00 0.00 H new ATOM 0 HE2 TYR A 40 12.579 0.807 5.742 1.00 0.00 H new ATOM 0 HH TYR A 40 13.969 3.933 4.710 1.00 0.00 H new ATOM 609 N GLU A 41 6.186 0.745 1.639 1.00 0.00 N ATOM 610 CA GLU A 41 5.279 0.337 0.573 1.00 0.00 C ATOM 611 C GLU A 41 4.255 1.430 0.281 1.00 0.00 C ATOM 612 O GLU A 41 3.435 1.770 1.132 1.00 0.00 O ATOM 613 CB GLU A 41 4.561 -0.960 0.952 1.00 0.00 C ATOM 614 CG GLU A 41 3.574 -1.440 -0.099 1.00 0.00 C ATOM 615 CD GLU A 41 3.392 -2.945 -0.085 1.00 0.00 C ATOM 616 OE1 GLU A 41 4.385 -3.664 -0.326 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.259 -3.404 0.167 1.00 0.00 O ATOM 0 H GLU A 41 6.182 0.132 2.454 1.00 0.00 H new ATOM 0 HA GLU A 41 5.871 0.167 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.303 -1.739 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.032 -0.811 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.610 -0.960 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.919 -1.129 -1.085 1.00 0.00 H new ATOM 624 N ASN A 42 4.312 1.978 -0.929 1.00 0.00 N ATOM 625 CA ASN A 42 3.391 3.034 -1.333 1.00 0.00 C ATOM 626 C ASN A 42 1.945 2.628 -1.065 1.00 0.00 C ATOM 627 O ASN A 42 1.549 1.480 -1.269 1.00 0.00 O ATOM 628 CB ASN A 42 3.574 3.358 -2.817 1.00 0.00 C ATOM 629 CG ASN A 42 3.145 4.772 -3.158 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.875 4.936 -3.509 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.946 5.706 -3.104 1.00 0.00 N flip ATOM 0 H ASN A 42 4.986 1.708 -1.646 1.00 0.00 H new ATOM 0 HA ASN A 42 3.615 3.922 -0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.621 3.223 -3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.996 2.652 -3.414 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.913 5.533 -2.829 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.642 6.652 -3.334 1.00 0.00 H new ATOM 638 N PRO A 43 1.137 3.590 -0.597 1.00 0.00 N ATOM 639 CA PRO A 43 -0.278 3.357 -0.292 1.00 0.00 C ATOM 640 C PRO A 43 -1.112 3.131 -1.548 1.00 0.00 C ATOM 641 O PRO A 43 -1.895 2.184 -1.623 1.00 0.00 O ATOM 642 CB PRO A 43 -0.706 4.648 0.410 1.00 0.00 C ATOM 643 CG PRO A 43 0.234 5.686 -0.097 1.00 0.00 C ATOM 644 CD PRO A 43 1.542 4.981 -0.330 1.00 0.00 C ATOM 0 HA PRO A 43 -0.423 2.460 0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.740 4.902 0.175 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.640 4.550 1.494 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.138 6.133 -1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.349 6.494 0.625 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.085 5.410 -1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.196 5.049 0.539 1.00 0.00 H new ATOM 652 N VAL A 44 -0.940 4.007 -2.533 1.00 0.00 N ATOM 653 CA VAL A 44 -1.676 3.902 -3.787 1.00 0.00 C ATOM 654 C VAL A 44 -1.618 2.484 -4.341 1.00 0.00 C ATOM 655 O VAL A 44 -2.629 1.934 -4.780 1.00 0.00 O ATOM 656 CB VAL A 44 -1.126 4.878 -4.844 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.820 4.665 -6.181 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.285 6.316 -4.375 1.00 0.00 C ATOM 0 H VAL A 44 -0.297 4.798 -2.486 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.712 4.161 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.063 4.679 -4.978 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.418 5.364 -6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.649 3.643 -6.521 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.891 4.835 -6.066 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.891 6.992 -5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.341 6.531 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.737 6.458 -3.444 1.00 0.00 H new ATOM 668 N LEU A 45 -0.427 1.894 -4.319 1.00 0.00 N ATOM 669 CA LEU A 45 -0.236 0.537 -4.819 1.00 0.00 C ATOM 670 C LEU A 45 -1.041 -0.464 -3.998 1.00 0.00 C ATOM 671 O LEU A 45 -1.706 -1.341 -4.550 1.00 0.00 O ATOM 672 CB LEU A 45 1.248 0.165 -4.787 1.00 0.00 C ATOM 673 CG LEU A 45 2.203 1.156 -5.453 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.644 0.834 -5.090 1.00 0.00 C ATOM 675 CD2 LEU A 45 2.016 1.144 -6.963 1.00 0.00 C ATOM 0 H LEU A 45 0.420 2.334 -3.960 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.591 0.502 -5.849 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.549 0.044 -3.746 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.369 -0.805 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 45 1.972 2.156 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.309 1.550 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.769 0.895 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.888 -0.173 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.704 1.855 -7.420 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.219 0.144 -7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.991 1.424 -7.205 1.00 0.00 H new ATOM 687 N GLU A 46 -0.977 -0.326 -2.677 1.00 0.00 N ATOM 688 CA GLU A 46 -1.702 -1.219 -1.781 1.00 0.00 C ATOM 689 C GLU A 46 -3.206 -1.140 -2.032 1.00 0.00 C ATOM 690 O GLU A 46 -3.819 -2.098 -2.501 1.00 0.00 O ATOM 691 CB GLU A 46 -1.399 -0.870 -0.323 1.00 0.00 C ATOM 692 CG GLU A 46 -2.244 -1.642 0.677 1.00 0.00 C ATOM 693 CD GLU A 46 -1.601 -2.950 1.097 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.412 -3.825 0.228 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.288 -3.097 2.297 1.00 0.00 O ATOM 0 H GLU A 46 -0.431 0.395 -2.205 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.371 -2.238 -1.980 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.346 -1.066 -0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.559 0.198 -0.173 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.412 -1.024 1.559 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.222 -1.846 0.240 1.00 0.00 H new ATOM 702 N ALA A 47 -3.792 0.011 -1.717 1.00 0.00 N ATOM 703 CA ALA A 47 -5.222 0.217 -1.909 1.00 0.00 C ATOM 704 C ALA A 47 -5.663 -0.249 -3.293 1.00 0.00 C ATOM 705 O ALA A 47 -6.640 -0.985 -3.430 1.00 0.00 O ATOM 706 CB ALA A 47 -5.576 1.682 -1.706 1.00 0.00 C ATOM 0 H ALA A 47 -3.298 0.814 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.753 -0.380 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.647 1.821 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.306 1.985 -0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.029 2.292 -2.425 1.00 0.00 H new ATOM 712 N LYS A 48 -4.936 0.185 -4.317 1.00 0.00 N ATOM 713 CA LYS A 48 -5.251 -0.187 -5.691 1.00 0.00 C ATOM 714 C LYS A 48 -4.980 -1.669 -5.929 1.00 0.00 C ATOM 715 O LYS A 48 -5.450 -2.246 -6.910 1.00 0.00 O ATOM 716 CB LYS A 48 -4.431 0.656 -6.670 1.00 0.00 C ATOM 717 CG LYS A 48 -3.089 0.040 -7.026 1.00 0.00 C ATOM 718 CD LYS A 48 -2.342 0.882 -8.048 1.00 0.00 C ATOM 719 CE LYS A 48 -2.970 0.770 -9.428 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.375 -0.343 -10.219 1.00 0.00 N ATOM 0 H LYS A 48 -4.124 0.795 -4.221 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.311 0.002 -5.858 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.008 0.802 -7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.265 1.642 -6.237 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.484 -0.062 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.242 -0.964 -7.422 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.341 1.925 -7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.301 0.562 -8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.043 0.610 -9.327 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.837 1.709 -9.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.830 -0.387 -11.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.355 -0.178 -10.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.524 -1.243 -9.719 1.00 0.00 H new ATOM 734 N ARG A 49 -4.222 -2.280 -5.025 1.00 0.00 N ATOM 735 CA ARG A 49 -3.890 -3.695 -5.136 1.00 0.00 C ATOM 736 C ARG A 49 -4.955 -4.558 -4.467 1.00 0.00 C ATOM 737 O ARG A 49 -5.303 -5.630 -4.962 1.00 0.00 O ATOM 738 CB ARG A 49 -2.523 -3.971 -4.506 1.00 0.00 C ATOM 739 CG ARG A 49 -2.234 -5.449 -4.303 1.00 0.00 C ATOM 740 CD ARG A 49 -0.752 -5.701 -4.074 1.00 0.00 C ATOM 741 NE ARG A 49 -0.425 -7.123 -4.114 1.00 0.00 N ATOM 742 CZ ARG A 49 -0.711 -7.971 -3.132 1.00 0.00 C ATOM 743 NH1 ARG A 49 -1.326 -7.542 -2.039 1.00 0.00 N ATOM 744 NH2 ARG A 49 -0.381 -9.252 -3.243 1.00 0.00 N ATOM 0 H ARG A 49 -3.826 -1.817 -4.207 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.853 -3.952 -6.195 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.747 -3.541 -5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.467 -3.463 -3.543 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.803 -5.818 -3.450 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.569 -6.009 -5.176 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.174 -5.175 -4.833 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.460 -5.289 -3.108 1.00 0.00 H new ATOM 0 HE ARG A 49 0.049 -7.486 -4.941 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.581 -6.558 -1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.544 -8.195 -1.287 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.092 -9.586 -4.083 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -0.601 -9.902 -2.489 1.00 0.00 H new ATOM 758 N LYS A 50 -5.469 -4.084 -3.337 1.00 0.00 N ATOM 759 CA LYS A 50 -6.495 -4.811 -2.599 1.00 0.00 C ATOM 760 C LYS A 50 -7.890 -4.396 -3.055 1.00 0.00 C ATOM 761 O LYS A 50 -8.881 -5.053 -2.733 1.00 0.00 O ATOM 762 CB LYS A 50 -6.343 -4.562 -1.096 1.00 0.00 C ATOM 763 CG LYS A 50 -6.250 -3.091 -0.730 1.00 0.00 C ATOM 764 CD LYS A 50 -6.487 -2.870 0.755 1.00 0.00 C ATOM 765 CE LYS A 50 -5.477 -3.631 1.600 1.00 0.00 C ATOM 766 NZ LYS A 50 -5.955 -5.001 1.936 1.00 0.00 N ATOM 0 H LYS A 50 -5.192 -3.199 -2.912 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.368 -5.875 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.192 -5.004 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.449 -5.074 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.267 -2.709 -1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.983 -2.525 -1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.423 -1.805 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.496 -3.191 1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.531 -3.698 1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.283 -3.078 2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.968 -5.120 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.915 -5.136 1.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.316 -5.705 1.514 1.00 0.00 H new