USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 490 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 28 LYS NZ :NH3+ 179:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 59 TYR OH : rot 180:sc= 1.03 USER MOD Set 1.3: A 63 SER OG : rot 152:sc= 0.445 USER MOD Set 2.1: A 39 HIS : no HE2:sc= -4.11! C(o=-5.9!,f=-5.9!) USER MOD Set 2.2: A 43 ASN : amide:sc= -1.75 X(o=-5.9,f=-5.9) USER MOD Set 3.1: A 33 LYS NZ :NH3+ 157:sc= 0.348 (180deg=-0.083) USER MOD Set 3.2: A 34 CYS SG : rot 87:sc= 0.388 USER MOD Set 4.1: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 56 SER OG : rot 79:sc= 1.16 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 30:sc= 0.143 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -100:sc= 0.0301 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= -0.263 USER MOD Single : A 51 LYS NZ :NH3+ 167:sc= -0.0211 (180deg=-0.2) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 TYR OH : rot -151:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 147 N LYS A 11 -1.225 -5.504 -1.329 1.00 0.00 N ATOM 148 CA LYS A 11 -0.615 -4.233 -0.955 1.00 0.00 C ATOM 149 C LYS A 11 -1.027 -3.791 0.422 1.00 0.00 C ATOM 150 O LYS A 11 -0.213 -3.299 1.175 1.00 0.00 O ATOM 151 CB LYS A 11 -0.955 -3.127 -1.931 1.00 0.00 C ATOM 152 CG LYS A 11 -0.278 -3.238 -3.271 1.00 0.00 C ATOM 153 CD LYS A 11 -0.616 -2.044 -4.143 1.00 0.00 C ATOM 154 CE LYS A 11 -0.093 -0.751 -3.523 1.00 0.00 C ATOM 155 NZ LYS A 11 -0.372 0.431 -4.365 1.00 0.00 N ATOM 0 HA LYS A 11 0.460 -4.413 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.034 -3.116 -2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.687 -2.170 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.802 -3.301 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.591 -4.157 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.182 -2.178 -5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.696 -1.978 -4.274 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.549 -0.611 -2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.982 -0.836 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.002 1.284 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.084 0.312 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.399 0.530 -4.495 1.00 0.00 H new ATOM 169 N PHE A 12 -2.277 -3.988 0.765 1.00 0.00 N ATOM 170 CA PHE A 12 -2.754 -3.550 2.058 1.00 0.00 C ATOM 171 C PHE A 12 -2.184 -4.394 3.192 1.00 0.00 C ATOM 172 O PHE A 12 -1.939 -3.880 4.287 1.00 0.00 O ATOM 173 CB PHE A 12 -4.272 -3.453 2.113 1.00 0.00 C ATOM 174 CG PHE A 12 -4.801 -2.208 1.445 1.00 0.00 C ATOM 175 CD1 PHE A 12 -5.787 -2.275 0.482 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.302 -0.963 1.798 1.00 0.00 C ATOM 177 CE1 PHE A 12 -6.271 -1.124 -0.114 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.776 0.186 1.207 1.00 0.00 C ATOM 179 CZ PHE A 12 -5.762 0.108 0.254 1.00 0.00 C ATOM 0 H PHE A 12 -2.976 -4.442 0.177 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.379 -2.537 2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.706 -4.330 1.633 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.595 -3.467 3.154 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.185 -3.236 0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.529 -0.894 2.549 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.045 -1.188 -0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.374 1.147 1.492 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.140 1.008 -0.208 1.00 0.00 H new ATOM 189 N TYR A 13 -1.951 -5.685 2.930 1.00 0.00 N ATOM 190 CA TYR A 13 -1.332 -6.536 3.937 1.00 0.00 C ATOM 191 C TYR A 13 0.108 -6.080 4.129 1.00 0.00 C ATOM 192 O TYR A 13 0.593 -5.940 5.252 1.00 0.00 O ATOM 193 CB TYR A 13 -1.339 -8.011 3.515 1.00 0.00 C ATOM 194 CG TYR A 13 -2.710 -8.638 3.366 1.00 0.00 C ATOM 195 CD1 TYR A 13 -3.225 -8.934 2.114 1.00 0.00 C ATOM 196 CD2 TYR A 13 -3.476 -8.958 4.480 1.00 0.00 C ATOM 197 CE1 TYR A 13 -4.461 -9.531 1.972 1.00 0.00 C ATOM 198 CE2 TYR A 13 -4.716 -9.550 4.347 1.00 0.00 C ATOM 199 CZ TYR A 13 -5.202 -9.837 3.090 1.00 0.00 C ATOM 200 OH TYR A 13 -6.429 -10.442 2.952 1.00 0.00 O ATOM 0 H TYR A 13 -2.177 -6.149 2.050 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.901 -6.450 4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.811 -8.102 2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.774 -8.584 4.250 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.648 -8.693 1.233 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.095 -8.740 5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.845 -9.757 0.988 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.302 -9.787 5.223 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.431 -10.996 2.144 1.00 0.00 H new ATOM 210 N ASP A 14 0.767 -5.827 3.000 1.00 0.00 N ATOM 211 CA ASP A 14 2.144 -5.333 2.973 1.00 0.00 C ATOM 212 C ASP A 14 2.280 -3.999 3.689 1.00 0.00 C ATOM 213 O ASP A 14 3.206 -3.795 4.477 1.00 0.00 O ATOM 214 CB ASP A 14 2.593 -5.150 1.524 1.00 0.00 C ATOM 215 CG ASP A 14 2.829 -6.455 0.779 1.00 0.00 C ATOM 216 OD1 ASP A 14 3.069 -7.490 1.431 1.00 0.00 O ATOM 217 OD2 ASP A 14 2.789 -6.444 -0.466 1.00 0.00 O ATOM 0 H ASP A 14 0.360 -5.959 2.074 1.00 0.00 H new ATOM 0 HA ASP A 14 2.766 -6.068 3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.839 -4.571 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.512 -4.565 1.511 1.00 0.00 H new ATOM 222 N ILE A 15 1.352 -3.102 3.413 1.00 0.00 N ATOM 223 CA ILE A 15 1.355 -1.778 4.012 1.00 0.00 C ATOM 224 C ILE A 15 1.212 -1.838 5.536 1.00 0.00 C ATOM 225 O ILE A 15 1.988 -1.215 6.264 1.00 0.00 O ATOM 226 CB ILE A 15 0.248 -0.894 3.389 1.00 0.00 C ATOM 227 CG1 ILE A 15 0.612 -0.531 1.942 1.00 0.00 C ATOM 228 CG2 ILE A 15 -0.011 0.359 4.220 1.00 0.00 C ATOM 229 CD1 ILE A 15 -0.513 0.135 1.176 1.00 0.00 C ATOM 0 H ILE A 15 0.578 -3.268 2.770 1.00 0.00 H new ATOM 0 HA ILE A 15 2.323 -1.325 3.797 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.678 -1.469 3.383 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.476 0.133 1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.912 -1.437 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.795 0.952 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.327 0.072 5.223 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.903 0.949 4.283 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.180 0.361 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.372 -0.535 1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.798 1.059 1.679 1.00 0.00 H new ATOM 241 N LEU A 16 0.233 -2.592 6.018 1.00 0.00 N ATOM 242 CA LEU A 16 0.067 -2.758 7.457 1.00 0.00 C ATOM 243 C LEU A 16 1.208 -3.552 8.083 1.00 0.00 C ATOM 244 O LEU A 16 1.530 -3.360 9.256 1.00 0.00 O ATOM 245 CB LEU A 16 -1.284 -3.387 7.816 1.00 0.00 C ATOM 246 CG LEU A 16 -2.522 -2.513 7.589 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.778 -3.292 7.927 1.00 0.00 C ATOM 248 CD2 LEU A 16 -2.443 -1.247 8.429 1.00 0.00 C ATOM 0 H LEU A 16 -0.448 -3.091 5.446 1.00 0.00 H new ATOM 0 HA LEU A 16 0.090 -1.753 7.878 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.400 -4.302 7.235 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.258 -3.677 8.866 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.558 -2.226 6.538 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.652 -2.662 7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.841 -4.174 7.290 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.745 -3.600 8.972 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.331 -0.639 8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.387 -1.514 9.484 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.554 -0.680 8.150 1.00 0.00 H new ATOM 260 N GLY A 17 1.834 -4.415 7.308 1.00 0.00 N ATOM 261 CA GLY A 17 2.898 -5.230 7.848 1.00 0.00 C ATOM 262 C GLY A 17 2.359 -6.521 8.411 1.00 0.00 C ATOM 263 O GLY A 17 2.989 -7.169 9.246 1.00 0.00 O ATOM 0 H GLY A 17 1.628 -4.567 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.627 -5.446 7.067 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.422 -4.679 8.629 1.00 0.00 H new ATOM 267 N VAL A 18 1.184 -6.876 7.956 1.00 0.00 N ATOM 268 CA VAL A 18 0.510 -8.081 8.389 1.00 0.00 C ATOM 269 C VAL A 18 0.598 -9.147 7.312 1.00 0.00 C ATOM 270 O VAL A 18 0.800 -8.830 6.135 1.00 0.00 O ATOM 271 CB VAL A 18 -0.978 -7.818 8.723 1.00 0.00 C ATOM 272 CG1 VAL A 18 -1.101 -6.885 9.900 1.00 0.00 C ATOM 273 CG2 VAL A 18 -1.717 -7.255 7.517 1.00 0.00 C ATOM 0 H VAL A 18 0.661 -6.334 7.268 1.00 0.00 H new ATOM 0 HA VAL A 18 1.010 -8.424 9.295 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.437 -8.771 8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.155 -6.713 10.119 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.618 -7.331 10.770 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.620 -5.936 9.664 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.760 -7.079 7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.256 -6.315 7.214 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.665 -7.967 6.693 1.00 0.00 H new ATOM 283 N PRO A 19 0.478 -10.424 7.687 1.00 0.00 N ATOM 284 CA PRO A 19 0.471 -11.516 6.722 1.00 0.00 C ATOM 285 C PRO A 19 -0.797 -11.485 5.893 1.00 0.00 C ATOM 286 O PRO A 19 -1.765 -10.829 6.256 1.00 0.00 O ATOM 287 CB PRO A 19 0.475 -12.771 7.605 1.00 0.00 C ATOM 288 CG PRO A 19 -0.130 -12.324 8.882 1.00 0.00 C ATOM 289 CD PRO A 19 0.350 -10.916 9.078 1.00 0.00 C ATOM 0 HA PRO A 19 1.308 -11.468 6.025 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.102 -13.577 7.152 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.487 -13.148 7.755 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.218 -12.366 8.837 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.180 -12.963 9.709 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.359 -10.322 9.655 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.301 -10.882 9.610 1.00 0.00 H new ATOM 297 N VAL A 20 -0.794 -12.176 4.784 1.00 0.00 N ATOM 298 CA VAL A 20 -1.973 -12.281 3.954 1.00 0.00 C ATOM 299 C VAL A 20 -3.060 -13.006 4.760 1.00 0.00 C ATOM 300 O VAL A 20 -4.255 -12.740 4.632 1.00 0.00 O ATOM 301 CB VAL A 20 -1.667 -13.075 2.665 1.00 0.00 C ATOM 302 CG1 VAL A 20 -2.920 -13.276 1.837 1.00 0.00 C ATOM 303 CG2 VAL A 20 -0.585 -12.380 1.853 1.00 0.00 C ATOM 0 H VAL A 20 0.018 -12.680 4.429 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.306 -11.284 3.665 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.299 -14.059 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.674 -13.838 0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.657 -13.829 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.332 -12.306 1.559 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.383 -12.954 0.949 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.921 -11.380 1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.326 -12.307 2.447 1.00 0.00 H new ATOM 313 N THR A 21 -2.601 -13.927 5.588 1.00 0.00 N ATOM 314 CA THR A 21 -3.450 -14.746 6.436 1.00 0.00 C ATOM 315 C THR A 21 -3.737 -14.027 7.787 1.00 0.00 C ATOM 316 O THR A 21 -4.157 -14.652 8.768 1.00 0.00 O ATOM 317 CB THR A 21 -2.741 -16.092 6.709 1.00 0.00 C ATOM 318 OG1 THR A 21 -2.140 -16.558 5.489 1.00 0.00 O ATOM 319 CG2 THR A 21 -3.722 -17.146 7.209 1.00 0.00 C ATOM 0 H THR A 21 -1.607 -14.131 5.692 1.00 0.00 H new ATOM 0 HA THR A 21 -4.399 -14.917 5.927 1.00 0.00 H new ATOM 0 HB THR A 21 -1.986 -15.932 7.479 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.686 -17.411 5.653 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.191 -18.080 7.391 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.183 -16.804 8.136 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.495 -17.309 6.458 1.00 0.00 H new ATOM 327 N ALA A 22 -3.519 -12.713 7.816 1.00 0.00 N ATOM 328 CA ALA A 22 -3.695 -11.911 9.032 1.00 0.00 C ATOM 329 C ALA A 22 -5.125 -11.907 9.536 1.00 0.00 C ATOM 330 O ALA A 22 -6.077 -12.052 8.767 1.00 0.00 O ATOM 331 CB ALA A 22 -3.247 -10.484 8.799 1.00 0.00 C ATOM 0 H ALA A 22 -3.217 -12.174 7.004 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.075 -12.380 9.796 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.385 -9.905 9.712 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.193 -10.474 8.520 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.839 -10.043 7.997 1.00 0.00 H new ATOM 337 N THR A 23 -5.259 -11.738 10.834 1.00 0.00 N ATOM 338 CA THR A 23 -6.559 -11.652 11.468 1.00 0.00 C ATOM 339 C THR A 23 -6.822 -10.222 11.922 1.00 0.00 C ATOM 340 O THR A 23 -5.953 -9.354 11.804 1.00 0.00 O ATOM 341 CB THR A 23 -6.664 -12.602 12.689 1.00 0.00 C ATOM 342 OG1 THR A 23 -8.010 -12.651 13.183 1.00 0.00 O ATOM 343 CG2 THR A 23 -5.715 -12.182 13.805 1.00 0.00 C ATOM 0 H THR A 23 -4.473 -11.656 11.479 1.00 0.00 H new ATOM 0 HA THR A 23 -7.304 -11.955 10.733 1.00 0.00 H new ATOM 0 HB THR A 23 -6.375 -13.598 12.352 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.092 -12.070 13.968 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.815 -12.869 14.645 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.689 -12.204 13.438 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.962 -11.172 14.132 1.00 0.00 H new ATOM 351 N ASP A 24 -7.998 -10.009 12.488 1.00 0.00 N ATOM 352 CA ASP A 24 -8.438 -8.697 12.962 1.00 0.00 C ATOM 353 C ASP A 24 -7.454 -8.154 13.971 1.00 0.00 C ATOM 354 O ASP A 24 -7.161 -6.961 13.992 1.00 0.00 O ATOM 355 CB ASP A 24 -9.800 -8.816 13.658 1.00 0.00 C ATOM 356 CG ASP A 24 -10.903 -9.323 12.763 1.00 0.00 C ATOM 357 OD1 ASP A 24 -11.197 -10.541 12.820 1.00 0.00 O ATOM 358 OD2 ASP A 24 -11.509 -8.517 12.042 1.00 0.00 O ATOM 0 H ASP A 24 -8.686 -10.748 12.635 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.508 -8.033 12.101 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.703 -9.485 14.513 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.083 -7.839 14.049 1.00 0.00 H new ATOM 363 N VAL A 25 -6.934 -9.039 14.805 1.00 0.00 N ATOM 364 CA VAL A 25 -6.029 -8.639 15.871 1.00 0.00 C ATOM 365 C VAL A 25 -4.720 -8.080 15.303 1.00 0.00 C ATOM 366 O VAL A 25 -4.225 -7.040 15.750 1.00 0.00 O ATOM 367 CB VAL A 25 -5.733 -9.820 16.817 1.00 0.00 C ATOM 368 CG1 VAL A 25 -4.658 -9.455 17.824 1.00 0.00 C ATOM 369 CG2 VAL A 25 -7.005 -10.262 17.527 1.00 0.00 C ATOM 0 H VAL A 25 -7.123 -10.041 14.765 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.522 -7.852 16.441 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.362 -10.651 16.217 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.469 -10.306 18.479 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.741 -9.191 17.298 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.991 -8.605 18.420 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.780 -11.096 18.191 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.404 -9.432 18.110 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.744 -10.575 16.789 1.00 0.00 H new ATOM 379 N GLU A 26 -4.185 -8.765 14.300 1.00 0.00 N ATOM 380 CA GLU A 26 -2.945 -8.353 13.654 1.00 0.00 C ATOM 381 C GLU A 26 -3.167 -7.055 12.916 1.00 0.00 C ATOM 382 O GLU A 26 -2.326 -6.162 12.923 1.00 0.00 O ATOM 383 CB GLU A 26 -2.477 -9.436 12.693 1.00 0.00 C ATOM 384 CG GLU A 26 -2.035 -10.699 13.392 1.00 0.00 C ATOM 385 CD GLU A 26 -1.692 -11.800 12.431 1.00 0.00 C ATOM 386 OE1 GLU A 26 -0.499 -11.971 12.119 1.00 0.00 O ATOM 387 OE2 GLU A 26 -2.620 -12.516 11.998 1.00 0.00 O ATOM 0 H GLU A 26 -4.595 -9.616 13.914 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.174 -8.203 14.410 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.286 -9.674 12.002 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.651 -9.051 12.096 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.167 -10.481 14.014 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.828 -11.038 14.059 1.00 0.00 H new ATOM 394 N ILE A 27 -4.326 -6.963 12.303 1.00 0.00 N ATOM 395 CA ILE A 27 -4.741 -5.797 11.564 1.00 0.00 C ATOM 396 C ILE A 27 -4.845 -4.576 12.485 1.00 0.00 C ATOM 397 O ILE A 27 -4.385 -3.484 12.144 1.00 0.00 O ATOM 398 CB ILE A 27 -6.095 -6.078 10.862 1.00 0.00 C ATOM 399 CG1 ILE A 27 -5.885 -7.106 9.742 1.00 0.00 C ATOM 400 CG2 ILE A 27 -6.710 -4.793 10.309 1.00 0.00 C ATOM 401 CD1 ILE A 27 -7.166 -7.678 9.183 1.00 0.00 C ATOM 0 H ILE A 27 -5.018 -7.712 12.306 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.991 -5.575 10.805 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.792 -6.482 11.596 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.326 -6.637 8.933 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -5.271 -7.922 10.123 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.658 -5.023 9.823 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.882 -4.091 11.125 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -6.030 -4.347 9.584 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.931 -8.396 8.397 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.719 -8.178 9.978 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.774 -6.873 8.770 1.00 0.00 H new ATOM 413 N LYS A 28 -5.431 -4.782 13.660 1.00 0.00 N ATOM 414 CA LYS A 28 -5.609 -3.739 14.633 1.00 0.00 C ATOM 415 C LYS A 28 -4.266 -3.167 15.090 1.00 0.00 C ATOM 416 O LYS A 28 -4.060 -1.961 15.053 1.00 0.00 O ATOM 417 CB LYS A 28 -6.342 -4.326 15.837 1.00 0.00 C ATOM 418 CG LYS A 28 -6.525 -3.365 16.987 1.00 0.00 C ATOM 419 CD LYS A 28 -7.578 -2.304 16.699 1.00 0.00 C ATOM 420 CE LYS A 28 -8.972 -2.916 16.667 1.00 0.00 C ATOM 421 NZ LYS A 28 -10.031 -1.889 16.546 1.00 0.00 N ATOM 0 H LYS A 28 -5.794 -5.688 13.955 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.183 -2.930 14.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.322 -4.677 15.514 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.792 -5.197 16.192 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.810 -3.922 17.880 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.574 -2.879 17.205 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.535 -1.527 17.462 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.365 -1.825 15.744 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.043 -3.609 15.829 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.133 -3.496 17.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.961 -2.352 16.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.992 -1.252 17.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.885 -1.340 15.675 1.00 0.00 H new ATOM 435 N LYS A 29 -3.346 -4.048 15.476 1.00 0.00 N ATOM 436 CA LYS A 29 -2.048 -3.624 15.984 1.00 0.00 C ATOM 437 C LYS A 29 -1.190 -3.022 14.889 1.00 0.00 C ATOM 438 O LYS A 29 -0.422 -2.096 15.131 1.00 0.00 O ATOM 439 CB LYS A 29 -1.331 -4.781 16.692 1.00 0.00 C ATOM 440 CG LYS A 29 -1.141 -6.017 15.832 1.00 0.00 C ATOM 441 CD LYS A 29 -0.392 -7.113 16.575 1.00 0.00 C ATOM 442 CE LYS A 29 -1.188 -7.645 17.763 1.00 0.00 C ATOM 443 NZ LYS A 29 -0.479 -8.751 18.462 1.00 0.00 N ATOM 0 H LYS A 29 -3.477 -5.059 15.446 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.220 -2.840 16.722 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.355 -4.435 17.031 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.899 -5.055 17.581 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.114 -6.392 15.515 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.593 -5.750 14.929 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.173 -7.932 15.889 1.00 0.00 H new ATOM 0 HD3 LYS A 29 0.565 -6.725 16.924 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.375 -6.833 18.466 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.160 -7.999 17.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.055 -9.082 19.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.323 -9.537 17.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.437 -8.408 18.814 1.00 0.00 H new ATOM 457 N ALA A 30 -1.314 -3.555 13.696 1.00 0.00 N ATOM 458 CA ALA A 30 -0.623 -3.025 12.545 1.00 0.00 C ATOM 459 C ALA A 30 -1.095 -1.631 12.253 1.00 0.00 C ATOM 460 O ALA A 30 -0.301 -0.753 11.940 1.00 0.00 O ATOM 461 CB ALA A 30 -0.829 -3.908 11.346 1.00 0.00 C ATOM 0 H ALA A 30 -1.897 -4.368 13.496 1.00 0.00 H new ATOM 0 HA ALA A 30 0.443 -2.996 12.768 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.299 -3.489 10.490 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.444 -4.905 11.558 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.893 -3.971 11.119 1.00 0.00 H new ATOM 467 N TYR A 31 -2.398 -1.429 12.357 1.00 0.00 N ATOM 468 CA TYR A 31 -2.978 -0.121 12.199 1.00 0.00 C ATOM 469 C TYR A 31 -2.440 0.800 13.268 1.00 0.00 C ATOM 470 O TYR A 31 -2.045 1.928 12.991 1.00 0.00 O ATOM 471 CB TYR A 31 -4.507 -0.184 12.245 1.00 0.00 C ATOM 472 CG TYR A 31 -5.167 1.181 12.248 1.00 0.00 C ATOM 473 CD1 TYR A 31 -5.133 1.992 11.120 1.00 0.00 C ATOM 474 CD2 TYR A 31 -5.822 1.658 13.378 1.00 0.00 C ATOM 475 CE1 TYR A 31 -5.729 3.237 11.118 1.00 0.00 C ATOM 476 CE2 TYR A 31 -6.422 2.904 13.381 1.00 0.00 C ATOM 477 CZ TYR A 31 -6.371 3.688 12.248 1.00 0.00 C ATOM 478 OH TYR A 31 -6.966 4.929 12.245 1.00 0.00 O ATOM 0 H TYR A 31 -3.074 -2.168 12.552 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.701 0.271 11.220 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.866 -0.751 11.386 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.814 -0.730 13.137 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.632 1.642 10.230 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.863 1.046 14.267 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.691 3.855 10.233 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.928 3.261 14.266 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.377 5.097 13.119 1.00 0.00 H new ATOM 488 N ARG A 32 -2.414 0.289 14.494 1.00 0.00 N ATOM 489 CA ARG A 32 -1.941 1.045 15.637 1.00 0.00 C ATOM 490 C ARG A 32 -0.516 1.482 15.425 1.00 0.00 C ATOM 491 O ARG A 32 -0.190 2.644 15.601 1.00 0.00 O ATOM 492 CB ARG A 32 -1.971 0.164 16.883 1.00 0.00 C ATOM 493 CG ARG A 32 -3.345 -0.267 17.314 1.00 0.00 C ATOM 494 CD ARG A 32 -4.160 0.903 17.799 1.00 0.00 C ATOM 495 NE ARG A 32 -5.452 0.475 18.333 1.00 0.00 N ATOM 496 CZ ARG A 32 -6.479 1.289 18.573 1.00 0.00 C ATOM 497 NH1 ARG A 32 -6.380 2.588 18.315 1.00 0.00 N ATOM 498 NH2 ARG A 32 -7.601 0.803 19.082 1.00 0.00 N ATOM 0 H ARG A 32 -2.720 -0.658 14.718 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.587 1.915 15.758 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.368 -0.725 16.698 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.500 0.704 17.705 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.856 -0.748 16.480 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.263 -1.009 18.108 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.606 1.438 18.570 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.319 1.602 16.978 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.576 -0.517 18.536 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.514 2.967 17.931 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.170 3.206 18.501 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.678 -0.193 19.289 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.388 1.424 19.267 1.00 0.00 H new ATOM 512 N LYS A 33 0.327 0.557 15.000 1.00 0.00 N ATOM 513 CA LYS A 33 1.724 0.882 14.815 1.00 0.00 C ATOM 514 C LYS A 33 1.916 1.778 13.612 1.00 0.00 C ATOM 515 O LYS A 33 2.601 2.759 13.698 1.00 0.00 O ATOM 516 CB LYS A 33 2.595 -0.381 14.702 1.00 0.00 C ATOM 517 CG LYS A 33 2.466 -1.116 13.381 1.00 0.00 C ATOM 518 CD LYS A 33 3.326 -2.367 13.335 1.00 0.00 C ATOM 519 CE LYS A 33 3.169 -3.094 12.003 1.00 0.00 C ATOM 520 NZ LYS A 33 3.623 -2.264 10.853 1.00 0.00 N ATOM 0 H LYS A 33 0.073 -0.406 14.781 1.00 0.00 H new ATOM 0 HA LYS A 33 2.051 1.425 15.702 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.639 -0.102 14.848 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.331 -1.063 15.510 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.423 -1.388 13.219 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.752 -0.450 12.567 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.372 -2.099 13.485 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.048 -3.033 14.151 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.741 -4.022 12.028 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.123 -3.368 11.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.870 -2.883 10.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.859 -1.619 10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.458 -1.710 11.133 1.00 0.00 H new ATOM 534 N CYS A 34 1.266 1.468 12.506 1.00 0.00 N ATOM 535 CA CYS A 34 1.449 2.269 11.300 1.00 0.00 C ATOM 536 C CYS A 34 0.991 3.712 11.516 1.00 0.00 C ATOM 537 O CYS A 34 1.693 4.658 11.144 1.00 0.00 O ATOM 538 CB CYS A 34 0.710 1.641 10.125 1.00 0.00 C ATOM 539 SG CYS A 34 1.430 0.080 9.558 1.00 0.00 S ATOM 0 H CYS A 34 0.619 0.685 12.412 1.00 0.00 H new ATOM 0 HA CYS A 34 2.514 2.290 11.070 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.328 1.469 10.411 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.699 2.348 9.295 1.00 0.00 H new ATOM 0 HG CYS A 34 0.928 -0.904 10.243 1.00 0.00 H new ATOM 545 N ALA A 35 -0.173 3.873 12.133 1.00 0.00 N ATOM 546 CA ALA A 35 -0.702 5.194 12.420 1.00 0.00 C ATOM 547 C ALA A 35 0.177 5.947 13.422 1.00 0.00 C ATOM 548 O ALA A 35 0.512 7.096 13.213 1.00 0.00 O ATOM 549 CB ALA A 35 -2.124 5.081 12.948 1.00 0.00 C ATOM 0 H ALA A 35 -0.766 3.103 12.443 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.706 5.763 11.491 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.513 6.077 13.161 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.753 4.598 12.200 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.127 4.487 13.862 1.00 0.00 H new ATOM 555 N LEU A 36 0.551 5.273 14.499 1.00 0.00 N ATOM 556 CA LEU A 36 1.375 5.884 15.537 1.00 0.00 C ATOM 557 C LEU A 36 2.788 6.200 15.052 1.00 0.00 C ATOM 558 O LEU A 36 3.353 7.235 15.392 1.00 0.00 O ATOM 559 CB LEU A 36 1.429 5.001 16.781 1.00 0.00 C ATOM 560 CG LEU A 36 0.121 4.873 17.568 1.00 0.00 C ATOM 561 CD1 LEU A 36 0.266 3.845 18.678 1.00 0.00 C ATOM 562 CD2 LEU A 36 -0.299 6.220 18.141 1.00 0.00 C ATOM 0 H LEU A 36 0.298 4.301 14.679 1.00 0.00 H new ATOM 0 HA LEU A 36 0.900 6.831 15.793 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.749 4.003 16.481 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.195 5.394 17.449 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.657 4.536 16.883 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.673 3.767 19.227 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.515 2.876 18.246 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.060 4.154 19.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.230 6.105 18.696 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.479 6.589 18.810 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.446 6.931 17.328 1.00 0.00 H new ATOM 574 N LYS A 37 3.357 5.301 14.279 1.00 0.00 N ATOM 575 CA LYS A 37 4.718 5.460 13.783 1.00 0.00 C ATOM 576 C LYS A 37 4.869 6.626 12.794 1.00 0.00 C ATOM 577 O LYS A 37 5.863 7.347 12.838 1.00 0.00 O ATOM 578 CB LYS A 37 5.205 4.148 13.141 1.00 0.00 C ATOM 579 CG LYS A 37 5.441 3.021 14.152 1.00 0.00 C ATOM 580 CD LYS A 37 5.707 1.683 13.473 1.00 0.00 C ATOM 581 CE LYS A 37 7.000 1.702 12.668 1.00 0.00 C ATOM 582 NZ LYS A 37 7.299 0.378 12.061 1.00 0.00 N ATOM 0 H LYS A 37 2.898 4.442 13.975 1.00 0.00 H new ATOM 0 HA LYS A 37 5.340 5.702 14.645 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.470 3.818 12.407 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.132 4.340 12.600 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.288 3.278 14.788 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.570 2.930 14.801 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.760 0.898 14.227 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.873 1.438 12.815 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.926 2.453 11.881 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.825 1.999 13.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.187 0.436 11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.395 -0.335 12.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.524 0.106 11.423 1.00 0.00 H new ATOM 596 N TYR A 38 3.901 6.790 11.888 1.00 0.00 N ATOM 597 CA TYR A 38 3.994 7.834 10.859 1.00 0.00 C ATOM 598 C TYR A 38 2.901 8.896 10.931 1.00 0.00 C ATOM 599 O TYR A 38 2.636 9.579 9.947 1.00 0.00 O ATOM 600 CB TYR A 38 4.039 7.181 9.486 1.00 0.00 C ATOM 601 CG TYR A 38 5.294 6.371 9.293 1.00 0.00 C ATOM 602 CD1 TYR A 38 5.338 5.031 9.648 1.00 0.00 C ATOM 603 CD2 TYR A 38 6.446 6.953 8.783 1.00 0.00 C ATOM 604 CE1 TYR A 38 6.491 4.293 9.497 1.00 0.00 C ATOM 605 CE2 TYR A 38 7.603 6.219 8.625 1.00 0.00 C ATOM 606 CZ TYR A 38 7.622 4.889 8.985 1.00 0.00 C ATOM 607 OH TYR A 38 8.776 4.152 8.833 1.00 0.00 O ATOM 0 H TYR A 38 3.054 6.223 11.844 1.00 0.00 H new ATOM 0 HA TYR A 38 4.918 8.381 11.050 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.168 6.537 9.361 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.981 7.950 8.716 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.454 4.559 10.049 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.436 7.997 8.506 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.508 3.251 9.779 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.490 6.684 8.221 1.00 0.00 H new ATOM 0 HH TYR A 38 9.481 4.721 8.458 1.00 0.00 H new ATOM 617 N HIS A 39 2.286 9.044 12.083 1.00 0.00 N ATOM 618 CA HIS A 39 1.250 10.062 12.266 1.00 0.00 C ATOM 619 C HIS A 39 1.795 11.480 12.009 1.00 0.00 C ATOM 620 O HIS A 39 2.901 11.812 12.422 1.00 0.00 O ATOM 621 CB HIS A 39 0.661 9.976 13.688 1.00 0.00 C ATOM 622 CG HIS A 39 1.659 10.193 14.801 1.00 0.00 C ATOM 623 ND1 HIS A 39 1.292 10.556 16.075 1.00 0.00 N ATOM 624 CD2 HIS A 39 3.011 10.063 14.829 1.00 0.00 C ATOM 625 CE1 HIS A 39 2.366 10.638 16.835 1.00 0.00 C ATOM 626 NE2 HIS A 39 3.420 10.341 16.105 1.00 0.00 N ATOM 0 H HIS A 39 2.477 8.479 12.911 1.00 0.00 H new ATOM 0 HA HIS A 39 0.464 9.866 11.536 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.134 10.716 13.782 1.00 0.00 H new ATOM 0 HB3 HIS A 39 0.201 8.996 13.817 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.337 10.734 16.384 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.645 9.791 13.998 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.379 10.904 17.882 1.00 0.00 H new ATOM 634 N PRO A 40 0.990 12.341 11.368 1.00 0.00 N ATOM 635 CA PRO A 40 1.387 13.728 11.034 1.00 0.00 C ATOM 636 C PRO A 40 1.616 14.588 12.277 1.00 0.00 C ATOM 637 O PRO A 40 2.208 15.660 12.201 1.00 0.00 O ATOM 638 CB PRO A 40 0.192 14.254 10.227 1.00 0.00 C ATOM 639 CG PRO A 40 -0.951 13.392 10.642 1.00 0.00 C ATOM 640 CD PRO A 40 -0.371 12.035 10.890 1.00 0.00 C ATOM 0 HA PRO A 40 2.333 13.761 10.493 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.003 15.304 10.446 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.375 14.181 9.155 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.429 13.783 11.540 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.715 13.355 9.865 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.945 11.480 11.632 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.354 11.431 9.983 1.00 0.00 H new ATOM 648 N ASP A 41 1.151 14.099 13.421 1.00 0.00 N ATOM 649 CA ASP A 41 1.287 14.812 14.694 1.00 0.00 C ATOM 650 C ASP A 41 2.748 14.887 15.134 1.00 0.00 C ATOM 651 O ASP A 41 3.115 15.724 15.958 1.00 0.00 O ATOM 652 CB ASP A 41 0.463 14.126 15.784 1.00 0.00 C ATOM 653 CG ASP A 41 -1.018 14.122 15.487 1.00 0.00 C ATOM 654 OD1 ASP A 41 -1.598 15.211 15.265 1.00 0.00 O ATOM 655 OD2 ASP A 41 -1.612 13.033 15.463 1.00 0.00 O ATOM 0 H ASP A 41 0.671 13.202 13.497 1.00 0.00 H new ATOM 0 HA ASP A 41 0.916 15.826 14.543 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.808 13.099 15.900 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.636 14.630 16.735 1.00 0.00 H new ATOM 660 N LYS A 42 3.577 14.022 14.566 1.00 0.00 N ATOM 661 CA LYS A 42 4.998 13.970 14.917 1.00 0.00 C ATOM 662 C LYS A 42 5.844 13.793 13.674 1.00 0.00 C ATOM 663 O LYS A 42 6.982 14.256 13.610 1.00 0.00 O ATOM 664 CB LYS A 42 5.285 12.854 15.921 1.00 0.00 C ATOM 665 CG LYS A 42 4.802 13.146 17.338 1.00 0.00 C ATOM 666 CD LYS A 42 5.502 14.361 17.937 1.00 0.00 C ATOM 667 CE LYS A 42 6.998 14.133 18.088 1.00 0.00 C ATOM 668 NZ LYS A 42 7.676 15.300 18.702 1.00 0.00 N ATOM 0 H LYS A 42 3.294 13.344 13.859 1.00 0.00 H new ATOM 0 HA LYS A 42 5.259 14.918 15.388 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.813 11.936 15.571 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.359 12.671 15.946 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.725 13.316 17.327 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.981 12.276 17.969 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.329 15.230 17.302 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.068 14.587 18.911 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.170 13.249 18.702 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.435 13.932 17.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.694 15.105 18.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.533 16.139 18.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.277 15.476 19.646 1.00 0.00 H new ATOM 682 N ASN A 43 5.279 13.127 12.691 1.00 0.00 N ATOM 683 CA ASN A 43 5.935 12.908 11.424 1.00 0.00 C ATOM 684 C ASN A 43 5.470 13.970 10.448 1.00 0.00 C ATOM 685 O ASN A 43 4.323 13.965 10.012 1.00 0.00 O ATOM 686 CB ASN A 43 5.596 11.512 10.904 1.00 0.00 C ATOM 687 CG ASN A 43 6.103 10.422 11.817 1.00 0.00 C ATOM 688 OD1 ASN A 43 5.472 10.093 12.821 1.00 0.00 O ATOM 689 ND2 ASN A 43 7.238 9.842 11.472 1.00 0.00 N ATOM 0 H ASN A 43 4.345 12.720 12.750 1.00 0.00 H new ATOM 0 HA ASN A 43 7.017 12.975 11.541 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.515 11.419 10.796 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.028 11.382 9.912 1.00 0.00 H new ATOM 0 HD21 ASN A 43 7.622 9.092 12.046 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.730 10.144 10.631 1.00 0.00 H new ATOM 696 N PRO A 44 6.351 14.915 10.117 1.00 0.00 N ATOM 697 CA PRO A 44 6.009 16.053 9.271 1.00 0.00 C ATOM 698 C PRO A 44 5.927 15.733 7.777 1.00 0.00 C ATOM 699 O PRO A 44 5.412 16.535 7.004 1.00 0.00 O ATOM 700 CB PRO A 44 7.141 17.035 9.552 1.00 0.00 C ATOM 701 CG PRO A 44 8.314 16.166 9.839 1.00 0.00 C ATOM 702 CD PRO A 44 7.768 14.958 10.552 1.00 0.00 C ATOM 0 HA PRO A 44 5.011 16.426 9.500 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.326 17.685 8.697 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.907 17.681 10.398 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.822 15.879 8.918 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.044 16.688 10.457 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.302 14.050 10.272 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.854 15.057 11.634 1.00 0.00 H new ATOM 710 N SER A 45 6.428 14.584 7.369 1.00 0.00 N ATOM 711 CA SER A 45 6.423 14.233 5.973 1.00 0.00 C ATOM 712 C SER A 45 5.034 13.919 5.461 1.00 0.00 C ATOM 713 O SER A 45 4.249 13.232 6.117 1.00 0.00 O ATOM 714 CB SER A 45 7.369 13.070 5.719 1.00 0.00 C ATOM 715 OG SER A 45 7.334 12.127 6.780 1.00 0.00 O ATOM 0 H SER A 45 6.841 13.884 7.985 1.00 0.00 H new ATOM 0 HA SER A 45 6.772 15.104 5.418 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.099 12.578 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.385 13.446 5.599 1.00 0.00 H new ATOM 0 HG SER A 45 7.952 11.392 6.585 1.00 0.00 H new ATOM 721 N GLU A 46 4.739 14.437 4.283 1.00 0.00 N ATOM 722 CA GLU A 46 3.473 14.172 3.624 1.00 0.00 C ATOM 723 C GLU A 46 3.350 12.691 3.338 1.00 0.00 C ATOM 724 O GLU A 46 2.282 12.120 3.444 1.00 0.00 O ATOM 725 CB GLU A 46 3.313 14.984 2.329 1.00 0.00 C ATOM 726 CG GLU A 46 3.081 16.476 2.541 1.00 0.00 C ATOM 727 CD GLU A 46 4.325 17.217 2.962 1.00 0.00 C ATOM 728 OE1 GLU A 46 5.150 17.550 2.087 1.00 0.00 O ATOM 729 OE2 GLU A 46 4.494 17.466 4.164 1.00 0.00 O ATOM 0 H GLU A 46 5.365 15.049 3.759 1.00 0.00 H new ATOM 0 HA GLU A 46 2.674 14.484 4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.207 14.851 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.477 14.577 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.701 16.913 1.618 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.310 16.613 3.299 1.00 0.00 H new ATOM 736 N GLU A 47 4.475 12.083 3.003 1.00 0.00 N ATOM 737 CA GLU A 47 4.562 10.654 2.732 1.00 0.00 C ATOM 738 C GLU A 47 4.107 9.877 3.957 1.00 0.00 C ATOM 739 O GLU A 47 3.411 8.875 3.847 1.00 0.00 O ATOM 740 CB GLU A 47 6.020 10.299 2.486 1.00 0.00 C ATOM 741 CG GLU A 47 6.629 10.864 1.214 1.00 0.00 C ATOM 742 CD GLU A 47 5.979 10.348 -0.039 1.00 0.00 C ATOM 743 OE1 GLU A 47 5.892 9.112 -0.199 1.00 0.00 O ATOM 744 OE2 GLU A 47 5.583 11.166 -0.888 1.00 0.00 O ATOM 0 H GLU A 47 5.366 12.572 2.910 1.00 0.00 H new ATOM 0 HA GLU A 47 3.940 10.409 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.608 10.648 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 47 6.111 9.213 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.551 11.951 1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.691 10.622 1.190 1.00 0.00 H new ATOM 751 N ALA A 48 4.515 10.354 5.120 1.00 0.00 N ATOM 752 CA ALA A 48 4.151 9.721 6.378 1.00 0.00 C ATOM 753 C ALA A 48 2.663 9.778 6.565 1.00 0.00 C ATOM 754 O ALA A 48 2.026 8.807 6.974 1.00 0.00 O ATOM 755 CB ALA A 48 4.863 10.385 7.543 1.00 0.00 C ATOM 0 H ALA A 48 5.102 11.182 5.220 1.00 0.00 H new ATOM 0 HA ALA A 48 4.463 8.677 6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.575 9.894 8.473 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.941 10.300 7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.585 11.438 7.587 1.00 0.00 H new ATOM 761 N ALA A 49 2.125 10.916 6.237 1.00 0.00 N ATOM 762 CA ALA A 49 0.694 11.145 6.293 1.00 0.00 C ATOM 763 C ALA A 49 -0.023 10.221 5.325 1.00 0.00 C ATOM 764 O ALA A 49 -1.105 9.702 5.623 1.00 0.00 O ATOM 765 CB ALA A 49 0.373 12.602 5.989 1.00 0.00 C ATOM 0 H ALA A 49 2.663 11.723 5.920 1.00 0.00 H new ATOM 0 HA ALA A 49 0.344 10.926 7.302 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.705 12.754 6.036 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.862 13.243 6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.732 12.853 4.991 1.00 0.00 H new ATOM 771 N GLU A 50 0.582 10.031 4.154 1.00 0.00 N ATOM 772 CA GLU A 50 0.033 9.145 3.145 1.00 0.00 C ATOM 773 C GLU A 50 0.024 7.727 3.672 1.00 0.00 C ATOM 774 O GLU A 50 -0.937 6.987 3.484 1.00 0.00 O ATOM 775 CB GLU A 50 0.875 9.193 1.883 1.00 0.00 C ATOM 776 CG GLU A 50 0.996 10.570 1.292 1.00 0.00 C ATOM 777 CD GLU A 50 1.480 10.537 -0.127 1.00 0.00 C ATOM 778 OE1 GLU A 50 0.641 10.419 -1.042 1.00 0.00 O ATOM 779 OE2 GLU A 50 2.691 10.618 -0.342 1.00 0.00 O ATOM 0 H GLU A 50 1.456 10.484 3.886 1.00 0.00 H new ATOM 0 HA GLU A 50 -0.982 9.468 2.912 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.872 8.814 2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.439 8.525 1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 50 0.027 11.067 1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 50 1.684 11.163 1.895 1.00 0.00 H new ATOM 786 N LYS A 51 1.099 7.371 4.356 1.00 0.00 N ATOM 787 CA LYS A 51 1.231 6.054 4.965 1.00 0.00 C ATOM 788 C LYS A 51 0.141 5.839 5.989 1.00 0.00 C ATOM 789 O LYS A 51 -0.424 4.749 6.091 1.00 0.00 O ATOM 790 CB LYS A 51 2.588 5.915 5.636 1.00 0.00 C ATOM 791 CG LYS A 51 3.749 5.837 4.671 1.00 0.00 C ATOM 792 CD LYS A 51 5.074 5.835 5.408 1.00 0.00 C ATOM 793 CE LYS A 51 5.222 4.610 6.303 1.00 0.00 C ATOM 794 NZ LYS A 51 5.165 3.341 5.530 1.00 0.00 N ATOM 0 H LYS A 51 1.902 7.982 4.505 1.00 0.00 H new ATOM 0 HA LYS A 51 1.141 5.303 4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.740 6.764 6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.584 5.019 6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.664 4.933 4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.713 6.683 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.891 5.859 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.155 6.739 6.012 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.170 4.665 6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.431 4.612 7.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.485 2.554 6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.187 3.166 5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.782 3.414 4.696 1.00 0.00 H new ATOM 808 N PHE A 52 -0.146 6.887 6.746 1.00 0.00 N ATOM 809 CA PHE A 52 -1.204 6.851 7.728 1.00 0.00 C ATOM 810 C PHE A 52 -2.530 6.541 7.038 1.00 0.00 C ATOM 811 O PHE A 52 -3.267 5.652 7.460 1.00 0.00 O ATOM 812 CB PHE A 52 -1.300 8.210 8.446 1.00 0.00 C ATOM 813 CG PHE A 52 -2.387 8.277 9.496 1.00 0.00 C ATOM 814 CD1 PHE A 52 -2.090 8.125 10.837 1.00 0.00 C ATOM 815 CD2 PHE A 52 -3.715 8.473 9.127 1.00 0.00 C ATOM 816 CE1 PHE A 52 -3.092 8.169 11.791 1.00 0.00 C ATOM 817 CE2 PHE A 52 -4.717 8.515 10.073 1.00 0.00 C ATOM 818 CZ PHE A 52 -4.404 8.363 11.408 1.00 0.00 C ATOM 0 H PHE A 52 0.348 7.778 6.693 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.986 6.075 8.462 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.341 8.429 8.916 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.477 8.989 7.705 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.066 7.970 11.144 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.964 8.594 8.083 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.847 8.051 12.836 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.743 8.666 9.770 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.185 8.396 12.153 1.00 0.00 H new ATOM 828 N LYS A 53 -2.817 7.276 5.967 1.00 0.00 N ATOM 829 CA LYS A 53 -4.058 7.099 5.219 1.00 0.00 C ATOM 830 C LYS A 53 -4.158 5.736 4.554 1.00 0.00 C ATOM 831 O LYS A 53 -5.215 5.115 4.576 1.00 0.00 O ATOM 832 CB LYS A 53 -4.249 8.219 4.201 1.00 0.00 C ATOM 833 CG LYS A 53 -4.576 9.562 4.827 1.00 0.00 C ATOM 834 CD LYS A 53 -5.954 9.528 5.475 1.00 0.00 C ATOM 835 CE LYS A 53 -6.333 10.864 6.077 1.00 0.00 C ATOM 836 NZ LYS A 53 -7.688 10.823 6.688 1.00 0.00 N ATOM 0 H LYS A 53 -2.204 8.002 5.597 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.868 7.150 5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.341 8.317 3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.050 7.943 3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.823 9.815 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -4.545 10.342 4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.697 9.242 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -5.970 8.763 6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -5.600 11.144 6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.304 11.633 5.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.916 11.754 7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.390 10.580 5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -7.708 10.106 7.441 1.00 0.00 H new ATOM 850 N GLU A 54 -3.064 5.259 3.979 1.00 0.00 N ATOM 851 CA GLU A 54 -3.070 3.950 3.344 1.00 0.00 C ATOM 852 C GLU A 54 -3.299 2.866 4.379 1.00 0.00 C ATOM 853 O GLU A 54 -4.026 1.904 4.139 1.00 0.00 O ATOM 854 CB GLU A 54 -1.779 3.708 2.572 1.00 0.00 C ATOM 855 CG GLU A 54 -1.638 4.607 1.359 1.00 0.00 C ATOM 856 CD GLU A 54 -0.364 4.361 0.576 1.00 0.00 C ATOM 857 OE1 GLU A 54 0.713 4.203 1.198 1.00 0.00 O ATOM 858 OE2 GLU A 54 -0.433 4.329 -0.674 1.00 0.00 O ATOM 0 H GLU A 54 -2.172 5.751 3.939 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.890 3.920 2.627 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.929 3.867 3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.743 2.667 2.252 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.495 4.457 0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.663 5.648 1.682 1.00 0.00 H new ATOM 865 N ALA A 55 -2.687 3.041 5.543 1.00 0.00 N ATOM 866 CA ALA A 55 -2.861 2.112 6.641 1.00 0.00 C ATOM 867 C ALA A 55 -4.303 2.155 7.122 1.00 0.00 C ATOM 868 O ALA A 55 -4.899 1.128 7.442 1.00 0.00 O ATOM 869 CB ALA A 55 -1.911 2.446 7.779 1.00 0.00 C ATOM 0 H ALA A 55 -2.064 3.823 5.747 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.631 1.105 6.293 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.057 1.737 8.594 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.882 2.384 7.424 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.112 3.456 8.136 1.00 0.00 H new ATOM 875 N SER A 56 -4.851 3.363 7.168 1.00 0.00 N ATOM 876 CA SER A 56 -6.216 3.576 7.597 1.00 0.00 C ATOM 877 C SER A 56 -7.203 2.933 6.622 1.00 0.00 C ATOM 878 O SER A 56 -8.132 2.261 7.042 1.00 0.00 O ATOM 879 CB SER A 56 -6.485 5.076 7.752 1.00 0.00 C ATOM 880 OG SER A 56 -5.637 5.632 8.747 1.00 0.00 O ATOM 0 H SER A 56 -4.358 4.217 6.908 1.00 0.00 H new ATOM 0 HA SER A 56 -6.359 3.097 8.566 1.00 0.00 H new ATOM 0 HB2 SER A 56 -6.320 5.582 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.528 5.239 8.022 1.00 0.00 H new ATOM 0 HG SER A 56 -4.745 5.783 8.370 1.00 0.00 H new ATOM 886 N ALA A 57 -6.966 3.108 5.316 1.00 0.00 N ATOM 887 CA ALA A 57 -7.818 2.501 4.288 1.00 0.00 C ATOM 888 C ALA A 57 -7.727 0.984 4.368 1.00 0.00 C ATOM 889 O ALA A 57 -8.725 0.266 4.205 1.00 0.00 O ATOM 890 CB ALA A 57 -7.422 2.993 2.904 1.00 0.00 C ATOM 0 H ALA A 57 -6.194 3.663 4.948 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.851 2.799 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -8.066 2.531 2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.532 4.077 2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.384 2.724 2.705 1.00 0.00 H new ATOM 896 N ALA A 58 -6.520 0.510 4.627 1.00 0.00 N ATOM 897 CA ALA A 58 -6.265 -0.900 4.787 1.00 0.00 C ATOM 898 C ALA A 58 -7.079 -1.412 5.938 1.00 0.00 C ATOM 899 O ALA A 58 -7.741 -2.415 5.833 1.00 0.00 O ATOM 900 CB ALA A 58 -4.789 -1.142 5.055 1.00 0.00 C ATOM 0 H ALA A 58 -5.693 1.098 4.731 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.542 -1.424 3.872 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.611 -2.211 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.201 -0.767 4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -4.495 -0.622 5.967 1.00 0.00 H new ATOM 906 N TYR A 59 -7.066 -0.663 7.019 1.00 0.00 N ATOM 907 CA TYR A 59 -7.839 -0.978 8.199 1.00 0.00 C ATOM 908 C TYR A 59 -9.322 -0.966 7.883 1.00 0.00 C ATOM 909 O TYR A 59 -10.056 -1.802 8.344 1.00 0.00 O ATOM 910 CB TYR A 59 -7.517 0.016 9.312 1.00 0.00 C ATOM 911 CG TYR A 59 -8.268 -0.210 10.598 1.00 0.00 C ATOM 912 CD1 TYR A 59 -7.862 -1.184 11.498 1.00 0.00 C ATOM 913 CD2 TYR A 59 -9.379 0.559 10.920 1.00 0.00 C ATOM 914 CE1 TYR A 59 -8.539 -1.387 12.681 1.00 0.00 C ATOM 915 CE2 TYR A 59 -10.063 0.361 12.099 1.00 0.00 C ATOM 916 CZ TYR A 59 -9.638 -0.612 12.975 1.00 0.00 C ATOM 917 OH TYR A 59 -10.316 -0.811 14.149 1.00 0.00 O ATOM 0 H TYR A 59 -6.513 0.190 7.104 1.00 0.00 H new ATOM 0 HA TYR A 59 -7.574 -1.980 8.537 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.448 -0.027 9.520 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.732 1.023 8.954 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -7.001 -1.794 11.268 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.712 1.325 10.235 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -8.210 -2.149 13.372 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.927 0.965 12.335 1.00 0.00 H new ATOM 0 HH TYR A 59 -11.066 -0.182 14.205 1.00 0.00 H new ATOM 927 N GLU A 60 -9.742 -0.029 7.070 1.00 0.00 N ATOM 928 CA GLU A 60 -11.146 0.126 6.749 1.00 0.00 C ATOM 929 C GLU A 60 -11.722 -1.151 6.118 1.00 0.00 C ATOM 930 O GLU A 60 -12.856 -1.534 6.410 1.00 0.00 O ATOM 931 CB GLU A 60 -11.348 1.304 5.793 1.00 0.00 C ATOM 932 CG GLU A 60 -11.033 2.661 6.401 1.00 0.00 C ATOM 933 CD GLU A 60 -11.838 2.951 7.651 1.00 0.00 C ATOM 934 OE1 GLU A 60 -13.079 2.784 7.617 1.00 0.00 O ATOM 935 OE2 GLU A 60 -11.244 3.358 8.668 1.00 0.00 O ATOM 0 H GLU A 60 -9.128 0.645 6.613 1.00 0.00 H new ATOM 0 HA GLU A 60 -11.676 0.319 7.682 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.719 1.157 4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -12.382 1.304 5.448 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.971 2.708 6.641 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -11.228 3.438 5.662 1.00 0.00 H new ATOM 942 N ILE A 61 -10.953 -1.792 5.250 1.00 0.00 N ATOM 943 CA ILE A 61 -11.411 -3.025 4.618 1.00 0.00 C ATOM 944 C ILE A 61 -10.979 -4.250 5.394 1.00 0.00 C ATOM 945 O ILE A 61 -11.768 -5.143 5.641 1.00 0.00 O ATOM 946 CB ILE A 61 -10.951 -3.128 3.147 1.00 0.00 C ATOM 947 CG1 ILE A 61 -9.434 -2.956 3.027 1.00 0.00 C ATOM 948 CG2 ILE A 61 -11.683 -2.105 2.287 1.00 0.00 C ATOM 949 CD1 ILE A 61 -8.906 -3.192 1.634 1.00 0.00 C ATOM 0 H ILE A 61 -10.021 -1.486 4.969 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.500 -2.987 4.626 1.00 0.00 H new ATOM 0 HB ILE A 61 -11.200 -4.125 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -9.165 -1.948 3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.943 -3.646 3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -11.347 -2.191 1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -12.756 -2.290 2.336 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.470 -1.101 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.825 -3.052 1.626 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -9.143 -4.209 1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -9.368 -2.485 0.945 1.00 0.00 H new ATOM 961 N LEU A 62 -9.731 -4.277 5.770 1.00 0.00 N ATOM 962 CA LEU A 62 -9.158 -5.400 6.484 1.00 0.00 C ATOM 963 C LEU A 62 -9.790 -5.623 7.872 1.00 0.00 C ATOM 964 O LEU A 62 -10.012 -6.761 8.271 1.00 0.00 O ATOM 965 CB LEU A 62 -7.655 -5.216 6.582 1.00 0.00 C ATOM 966 CG LEU A 62 -6.907 -5.200 5.238 1.00 0.00 C ATOM 967 CD1 LEU A 62 -5.421 -5.004 5.448 1.00 0.00 C ATOM 968 CD2 LEU A 62 -7.171 -6.461 4.435 1.00 0.00 C ATOM 0 H LEU A 62 -9.072 -3.519 5.592 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.380 -6.304 5.916 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.453 -4.280 7.103 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -7.246 -6.018 7.197 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.289 -4.356 4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.915 -4.996 4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -5.247 -4.055 5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.029 -5.819 6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.626 -6.413 3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.838 -7.330 5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.239 -6.547 4.233 1.00 0.00 H new ATOM 980 N SER A 63 -10.095 -4.538 8.589 1.00 0.00 N ATOM 981 CA SER A 63 -10.718 -4.637 9.926 1.00 0.00 C ATOM 982 C SER A 63 -12.140 -5.203 9.824 1.00 0.00 C ATOM 983 O SER A 63 -12.794 -5.479 10.837 1.00 0.00 O ATOM 984 CB SER A 63 -10.733 -3.276 10.630 1.00 0.00 C ATOM 985 OG SER A 63 -11.205 -3.385 11.964 1.00 0.00 O ATOM 0 H SER A 63 -9.925 -3.583 8.275 1.00 0.00 H new ATOM 0 HA SER A 63 -10.116 -5.322 10.523 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.727 -2.855 10.632 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.367 -2.585 10.074 1.00 0.00 H new ATOM 0 HG SER A 63 -10.808 -2.675 12.511 1.00 0.00 H new ATOM 991 N ASP A 64 -12.610 -5.350 8.605 1.00 0.00 N ATOM 992 CA ASP A 64 -13.889 -5.951 8.333 1.00 0.00 C ATOM 993 C ASP A 64 -13.659 -7.196 7.529 1.00 0.00 C ATOM 994 O ASP A 64 -13.467 -7.133 6.341 1.00 0.00 O ATOM 995 CB ASP A 64 -14.829 -5.001 7.595 1.00 0.00 C ATOM 996 CG ASP A 64 -15.617 -4.113 8.530 1.00 0.00 C ATOM 997 OD1 ASP A 64 -16.753 -4.494 8.897 1.00 0.00 O ATOM 998 OD2 ASP A 64 -15.126 -3.023 8.889 1.00 0.00 O ATOM 0 H ASP A 64 -12.107 -5.052 7.769 1.00 0.00 H new ATOM 0 HA ASP A 64 -14.375 -6.190 9.279 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -14.248 -4.379 6.914 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -15.520 -5.582 6.985 1.00 0.00 H new ATOM 1003 N PRO A 65 -13.679 -8.344 8.183 1.00 0.00 N ATOM 1004 CA PRO A 65 -13.364 -9.647 7.572 1.00 0.00 C ATOM 1005 C PRO A 65 -14.149 -9.920 6.301 1.00 0.00 C ATOM 1006 O PRO A 65 -13.670 -10.605 5.411 1.00 0.00 O ATOM 1007 CB PRO A 65 -13.752 -10.630 8.654 1.00 0.00 C ATOM 1008 CG PRO A 65 -13.567 -9.868 9.909 1.00 0.00 C ATOM 1009 CD PRO A 65 -13.996 -8.474 9.600 1.00 0.00 C ATOM 0 HA PRO A 65 -12.321 -9.705 7.262 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -14.783 -10.965 8.538 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -13.123 -11.520 8.630 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.164 -10.292 10.716 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -12.527 -9.895 10.234 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.059 -8.326 9.792 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -13.458 -7.742 10.203 1.00 0.00 H new ATOM 1017 N GLU A 66 -15.335 -9.367 6.213 1.00 0.00 N ATOM 1018 CA GLU A 66 -16.163 -9.553 5.036 1.00 0.00 C ATOM 1019 C GLU A 66 -15.546 -8.813 3.876 1.00 0.00 C ATOM 1020 O GLU A 66 -15.512 -9.295 2.746 1.00 0.00 O ATOM 1021 CB GLU A 66 -17.581 -9.064 5.295 1.00 0.00 C ATOM 1022 CG GLU A 66 -18.337 -9.910 6.299 1.00 0.00 C ATOM 1023 CD GLU A 66 -18.508 -11.332 5.833 1.00 0.00 C ATOM 1024 OE1 GLU A 66 -19.152 -11.542 4.785 1.00 0.00 O ATOM 1025 OE2 GLU A 66 -17.996 -12.249 6.503 1.00 0.00 O ATOM 0 H GLU A 66 -15.752 -8.784 6.939 1.00 0.00 H new ATOM 0 HA GLU A 66 -16.217 -10.615 4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -17.542 -8.036 5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -18.131 -9.053 4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -17.805 -9.903 7.250 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -19.317 -9.468 6.478 1.00 0.00 H new ATOM 1032 N LYS A 67 -15.013 -7.661 4.189 1.00 0.00 N ATOM 1033 CA LYS A 67 -14.394 -6.797 3.241 1.00 0.00 C ATOM 1034 C LYS A 67 -12.986 -7.291 2.990 1.00 0.00 C ATOM 1035 O LYS A 67 -12.397 -7.057 1.939 1.00 0.00 O ATOM 1036 CB LYS A 67 -14.368 -5.400 3.845 1.00 0.00 C ATOM 1037 CG LYS A 67 -15.751 -4.788 4.062 1.00 0.00 C ATOM 1038 CD LYS A 67 -16.482 -4.525 2.750 1.00 0.00 C ATOM 1039 CE LYS A 67 -15.813 -3.412 1.960 1.00 0.00 C ATOM 1040 NZ LYS A 67 -16.550 -3.084 0.717 1.00 0.00 N ATOM 0 H LYS A 67 -15.002 -7.295 5.141 1.00 0.00 H new ATOM 0 HA LYS A 67 -14.935 -6.781 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -13.846 -5.439 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -13.791 -4.745 3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -16.349 -5.458 4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -15.649 -3.852 4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -16.502 -5.437 2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -17.518 -4.256 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -15.740 -2.520 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -14.795 -3.709 1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -16.057 -2.320 0.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -16.598 -3.927 0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -17.514 -2.775 0.956 1.00 0.00 H new ATOM 1054 N ARG A 68 -12.468 -7.976 3.983 1.00 0.00 N ATOM 1055 CA ARG A 68 -11.150 -8.540 3.965 1.00 0.00 C ATOM 1056 C ARG A 68 -11.121 -9.740 3.027 1.00 0.00 C ATOM 1057 O ARG A 68 -10.204 -9.889 2.237 1.00 0.00 O ATOM 1058 CB ARG A 68 -10.782 -8.961 5.389 1.00 0.00 C ATOM 1059 CG ARG A 68 -9.298 -8.904 5.704 1.00 0.00 C ATOM 1060 CD ARG A 68 -8.556 -10.137 5.243 1.00 0.00 C ATOM 1061 NE ARG A 68 -8.934 -11.328 5.994 1.00 0.00 N ATOM 1062 CZ ARG A 68 -8.248 -12.464 5.962 1.00 0.00 C ATOM 1063 NH1 ARG A 68 -7.164 -12.561 5.202 1.00 0.00 N ATOM 1064 NH2 ARG A 68 -8.651 -13.504 6.682 1.00 0.00 N ATOM 0 H ARG A 68 -12.973 -8.158 4.850 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.428 -7.807 3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.314 -8.319 6.092 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -11.136 -9.978 5.555 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -8.863 -8.025 5.229 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.163 -8.785 6.779 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -8.753 -10.301 4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -7.484 -9.972 5.346 1.00 0.00 H new ATOM 0 HE ARG A 68 -9.771 -11.286 6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -6.859 -11.763 4.644 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -6.636 -13.433 5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.488 -13.430 7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.124 -14.377 6.657 1.00 0.00 H new ATOM 1078 N ASP A 69 -12.151 -10.592 3.123 1.00 0.00 N ATOM 1079 CA ASP A 69 -12.269 -11.765 2.252 1.00 0.00 C ATOM 1080 C ASP A 69 -12.441 -11.313 0.840 1.00 0.00 C ATOM 1081 O ASP A 69 -11.888 -11.895 -0.094 1.00 0.00 O ATOM 1082 CB ASP A 69 -13.450 -12.655 2.653 1.00 0.00 C ATOM 1083 CG ASP A 69 -13.240 -13.379 3.965 1.00 0.00 C ATOM 1084 OD1 ASP A 69 -12.185 -14.003 4.142 1.00 0.00 O ATOM 1085 OD2 ASP A 69 -14.145 -13.349 4.817 1.00 0.00 O ATOM 0 H ASP A 69 -12.912 -10.489 3.794 1.00 0.00 H new ATOM 0 HA ASP A 69 -11.358 -12.355 2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.349 -12.042 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.626 -13.388 1.866 1.00 0.00 H new ATOM 1090 N ILE A 70 -13.220 -10.266 0.687 1.00 0.00 N ATOM 1091 CA ILE A 70 -13.431 -9.655 -0.592 1.00 0.00 C ATOM 1092 C ILE A 70 -12.112 -9.110 -1.134 1.00 0.00 C ATOM 1093 O ILE A 70 -11.750 -9.358 -2.289 1.00 0.00 O ATOM 1094 CB ILE A 70 -14.467 -8.530 -0.479 1.00 0.00 C ATOM 1095 CG1 ILE A 70 -15.865 -9.110 -0.227 1.00 0.00 C ATOM 1096 CG2 ILE A 70 -14.456 -7.629 -1.712 1.00 0.00 C ATOM 1097 CD1 ILE A 70 -16.367 -10.023 -1.330 1.00 0.00 C ATOM 0 H ILE A 70 -13.723 -9.818 1.453 1.00 0.00 H new ATOM 0 HA ILE A 70 -13.811 -10.407 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 70 -14.195 -7.909 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -15.852 -9.665 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -16.570 -8.288 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -15.203 -6.844 -1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -13.470 -7.178 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -14.687 -8.221 -2.597 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -17.361 -10.390 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -16.415 -9.469 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -15.686 -10.867 -1.442 1.00 0.00 H new ATOM 1109 N TYR A 71 -11.381 -8.394 -0.281 1.00 0.00 N ATOM 1110 CA TYR A 71 -10.082 -7.850 -0.663 1.00 0.00 C ATOM 1111 C TYR A 71 -9.101 -8.952 -1.042 1.00 0.00 C ATOM 1112 O TYR A 71 -8.420 -8.857 -2.034 1.00 0.00 O ATOM 1113 CB TYR A 71 -9.479 -6.977 0.441 1.00 0.00 C ATOM 1114 CG TYR A 71 -8.075 -6.514 0.110 1.00 0.00 C ATOM 1115 CD1 TYR A 71 -7.857 -5.493 -0.807 1.00 0.00 C ATOM 1116 CD2 TYR A 71 -6.968 -7.118 0.693 1.00 0.00 C ATOM 1117 CE1 TYR A 71 -6.577 -5.090 -1.130 1.00 0.00 C ATOM 1118 CE2 TYR A 71 -5.689 -6.715 0.379 1.00 0.00 C ATOM 1119 CZ TYR A 71 -5.497 -5.704 -0.533 1.00 0.00 C ATOM 1120 OH TYR A 71 -4.221 -5.315 -0.859 1.00 0.00 O ATOM 0 H TYR A 71 -11.666 -8.179 0.674 1.00 0.00 H new ATOM 0 HA TYR A 71 -10.258 -7.223 -1.537 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -10.117 -6.108 0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -9.463 -7.538 1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.701 -5.008 -1.274 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -7.113 -7.917 1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -6.422 -4.297 -1.847 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -4.840 -7.191 0.847 1.00 0.00 H new ATOM 0 HH TYR A 71 -3.609 -6.072 -0.745 1.00 0.00 H new