USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 419 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 64 LYS NZ :NH3+ -179:sc= -2.6 (180deg=-1.58) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc= -4.83! C(o=-10!,f=-7.4!) USER MOD Set 2.1: A 18 TYR OH : rot 150:sc= 0 USER MOD Set 2.2: A 83 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 11 TYR OH : rot -152:sc= -0.0443 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -1.36! F(o=-2.7,f=-1.4!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.546 F(o=-4.4!,f=-0.55) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -1.27 F(o=-7.5!,f=-1.3) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 51 SER OG : rot 88:sc= 0.84 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -3.03 X(o=-3,f=-3.1!) USER MOD Single : A 78 ASN : amide:sc= 0.0102 K(o=0.01,f=-2.9!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.0737 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.366 1.922 0.504 1.00 0.00 N ATOM 152 CA TYR A 11 -18.207 1.395 1.215 1.00 0.00 C ATOM 153 C TYR A 11 -16.935 2.128 0.802 1.00 0.00 C ATOM 154 O TYR A 11 -16.419 1.926 -0.299 1.00 0.00 O ATOM 155 CB TYR A 11 -18.056 -0.107 0.950 1.00 0.00 C ATOM 156 CG TYR A 11 -16.780 -0.699 1.511 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.600 -0.839 2.883 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.753 -1.113 0.670 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.434 -1.375 3.399 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.584 -1.649 1.178 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.431 -1.778 2.543 1.00 0.00 C ATOM 162 OH TYR A 11 -13.270 -2.310 3.054 1.00 0.00 O ATOM 0 HA TYR A 11 -18.365 1.553 2.282 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.909 -0.631 1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.085 -0.282 -0.125 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.383 -0.524 3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.870 -1.014 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.310 -1.477 4.467 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.796 -1.965 0.511 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.530 -2.133 2.437 1.00 0.00 H new ATOM 172 N THR A 12 -16.436 2.980 1.691 1.00 0.00 N ATOM 173 CA THR A 12 -15.221 3.742 1.427 1.00 0.00 C ATOM 174 C THR A 12 -14.059 3.234 2.274 1.00 0.00 C ATOM 175 O THR A 12 -14.093 3.344 3.500 1.00 0.00 O ATOM 176 CB THR A 12 -15.420 5.244 1.720 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.199 5.849 0.681 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.079 5.959 1.843 1.00 0.00 C ATOM 0 H THR A 12 -16.856 3.161 2.603 1.00 0.00 H new ATOM 0 HA THR A 12 -14.993 3.608 0.370 1.00 0.00 H new ATOM 0 HB THR A 12 -15.948 5.337 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.321 6.801 0.876 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.248 7.016 2.049 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.505 5.517 2.657 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.525 5.856 0.910 1.00 0.00 H new ATOM 186 N PRO A 13 -13.012 2.671 1.645 1.00 0.00 N ATOM 187 CA PRO A 13 -11.848 2.179 2.355 1.00 0.00 C ATOM 188 C PRO A 13 -10.857 3.302 2.628 1.00 0.00 C ATOM 189 O PRO A 13 -10.178 3.781 1.720 1.00 0.00 O ATOM 190 CB PRO A 13 -11.235 1.162 1.376 1.00 0.00 C ATOM 191 CG PRO A 13 -12.149 1.127 0.199 1.00 0.00 C ATOM 192 CD PRO A 13 -12.867 2.438 0.215 1.00 0.00 C ATOM 0 HA PRO A 13 -12.100 1.752 3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.229 1.461 1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.153 0.177 1.836 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.591 0.996 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.849 0.295 0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.293 3.226 -0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.831 2.384 -0.292 1.00 0.00 H new ATOM 200 N CYS A 14 -10.802 3.717 3.885 1.00 0.00 N ATOM 201 CA CYS A 14 -9.888 4.769 4.331 1.00 0.00 C ATOM 202 C CYS A 14 -10.347 6.143 3.847 1.00 0.00 C ATOM 203 O CYS A 14 -10.929 6.271 2.770 1.00 0.00 O ATOM 204 CB CYS A 14 -8.462 4.491 3.845 1.00 0.00 C ATOM 205 SG CYS A 14 -7.902 2.781 4.133 1.00 0.00 S ATOM 0 H CYS A 14 -11.388 3.337 4.628 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.895 4.770 5.421 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.404 4.707 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.778 5.176 4.346 1.00 0.00 H new ATOM 210 N SER A 15 -10.079 7.165 4.657 1.00 0.00 N ATOM 211 CA SER A 15 -10.458 8.532 4.321 1.00 0.00 C ATOM 212 C SER A 15 -9.719 9.532 5.205 1.00 0.00 C ATOM 213 O SER A 15 -9.493 9.279 6.389 1.00 0.00 O ATOM 214 CB SER A 15 -11.969 8.720 4.476 1.00 0.00 C ATOM 215 OG SER A 15 -12.379 8.470 5.809 1.00 0.00 O ATOM 0 H SER A 15 -9.600 7.070 5.552 1.00 0.00 H new ATOM 0 HA SER A 15 -10.181 8.714 3.283 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.243 9.736 4.192 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.494 8.047 3.798 1.00 0.00 H new ATOM 0 HG SER A 15 -13.348 8.598 5.883 1.00 0.00 H new ATOM 221 N GLY A 16 -9.347 10.668 4.624 1.00 0.00 N ATOM 222 CA GLY A 16 -8.637 11.687 5.375 1.00 0.00 C ATOM 223 C GLY A 16 -7.143 11.435 5.423 1.00 0.00 C ATOM 224 O GLY A 16 -6.350 12.298 5.043 1.00 0.00 O ATOM 0 H GLY A 16 -9.524 10.901 3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.824 12.662 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.029 11.725 6.391 1.00 0.00 H new ATOM 228 N LEU A 17 -6.757 10.253 5.891 1.00 0.00 N ATOM 229 CA LEU A 17 -5.348 9.890 5.982 1.00 0.00 C ATOM 230 C LEU A 17 -4.787 9.552 4.605 1.00 0.00 C ATOM 231 O LEU A 17 -3.744 10.070 4.205 1.00 0.00 O ATOM 232 CB LEU A 17 -5.162 8.700 6.930 1.00 0.00 C ATOM 233 CG LEU A 17 -5.719 8.896 8.342 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.621 7.600 9.134 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.980 10.015 9.061 1.00 0.00 C ATOM 0 H LEU A 17 -7.400 9.530 6.213 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.802 10.746 6.379 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.639 7.826 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.097 8.479 7.005 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.769 9.177 8.261 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.021 7.755 10.136 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.195 6.822 8.631 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.577 7.294 9.203 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.392 10.138 10.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.921 9.765 9.132 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.097 10.945 8.504 1.00 0.00 H new ATOM 247 N TYR A 18 -5.485 8.679 3.882 1.00 0.00 N ATOM 248 CA TYR A 18 -5.053 8.277 2.547 1.00 0.00 C ATOM 249 C TYR A 18 -6.207 8.395 1.558 1.00 0.00 C ATOM 250 O TYR A 18 -6.039 8.864 0.433 1.00 0.00 O ATOM 251 CB TYR A 18 -4.533 6.834 2.579 1.00 0.00 C ATOM 252 CG TYR A 18 -3.574 6.566 3.719 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.287 7.096 3.722 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.959 5.783 4.800 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.417 6.851 4.768 1.00 0.00 C ATOM 256 CE2 TYR A 18 -3.095 5.534 5.847 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.826 6.071 5.827 1.00 0.00 C ATOM 258 OH TYR A 18 -0.963 5.827 6.869 1.00 0.00 O ATOM 0 H TYR A 18 -6.349 8.238 4.197 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.249 8.939 2.224 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.380 6.152 2.658 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.034 6.614 1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.963 7.709 2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.953 5.361 4.821 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.421 7.269 4.755 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.412 4.921 6.678 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.475 5.705 7.696 1.00 0.00 H new ATOM 268 N GLY A 19 -7.378 7.961 2.004 1.00 0.00 N ATOM 269 CA GLY A 19 -8.579 8.038 1.190 1.00 0.00 C ATOM 270 C GLY A 19 -8.483 7.299 -0.133 1.00 0.00 C ATOM 271 O GLY A 19 -9.394 7.395 -0.957 1.00 0.00 O ATOM 0 H GLY A 19 -7.520 7.551 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.416 7.634 1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.804 9.086 0.992 1.00 0.00 H new ATOM 275 N THR A 20 -7.400 6.558 -0.350 1.00 0.00 N ATOM 276 CA THR A 20 -7.233 5.834 -1.606 1.00 0.00 C ATOM 277 C THR A 20 -6.861 4.369 -1.387 1.00 0.00 C ATOM 278 O THR A 20 -5.760 4.059 -0.931 1.00 0.00 O ATOM 279 CB THR A 20 -6.161 6.498 -2.494 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.524 7.858 -2.761 1.00 0.00 O ATOM 281 CG2 THR A 20 -6.003 5.746 -3.809 1.00 0.00 C ATOM 0 H THR A 20 -6.636 6.444 0.316 1.00 0.00 H new ATOM 0 HA THR A 20 -8.200 5.872 -2.108 1.00 0.00 H new ATOM 0 HB THR A 20 -5.211 6.470 -1.961 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.839 8.275 -3.324 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.242 6.234 -4.418 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.702 4.718 -3.606 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.952 5.747 -4.345 1.00 0.00 H new ATOM 289 N ALA A 21 -7.789 3.473 -1.721 1.00 0.00 N ATOM 290 CA ALA A 21 -7.553 2.036 -1.589 1.00 0.00 C ATOM 291 C ALA A 21 -6.678 1.541 -2.740 1.00 0.00 C ATOM 292 O ALA A 21 -6.770 2.061 -3.853 1.00 0.00 O ATOM 293 CB ALA A 21 -8.879 1.287 -1.563 1.00 0.00 C ATOM 0 H ALA A 21 -8.710 3.717 -2.085 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.031 1.846 -0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.691 0.218 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.474 1.630 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.422 1.476 -2.489 1.00 0.00 H new ATOM 299 N GLN A 22 -5.834 0.535 -2.484 1.00 0.00 N ATOM 300 CA GLN A 22 -4.947 0.011 -3.524 1.00 0.00 C ATOM 301 C GLN A 22 -4.153 -1.189 -3.022 1.00 0.00 C ATOM 302 O GLN A 22 -4.138 -1.479 -1.828 1.00 0.00 O ATOM 303 CB GLN A 22 -3.990 1.110 -4.022 1.00 0.00 C ATOM 304 CG GLN A 22 -3.370 1.949 -2.909 1.00 0.00 C ATOM 305 CD GLN A 22 -2.311 2.908 -3.417 1.00 0.00 C ATOM 306 OE1 GLN A 22 -2.441 3.328 -4.671 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -1.387 3.272 -2.691 1.00 0.00 N flip ATOM 0 H GLN A 22 -5.748 0.074 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.570 -0.319 -4.356 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.191 0.646 -4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.533 1.769 -4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.155 2.514 -2.406 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.927 1.287 -2.165 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.324 2.926 -1.734 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.684 3.920 -3.046 1.00 0.00 H new ATOM 316 N CYS A 23 -3.486 -1.880 -3.942 1.00 0.00 N ATOM 317 CA CYS A 23 -2.694 -3.056 -3.594 1.00 0.00 C ATOM 318 C CYS A 23 -1.209 -2.706 -3.536 1.00 0.00 C ATOM 319 O CYS A 23 -0.652 -2.176 -4.497 1.00 0.00 O ATOM 320 CB CYS A 23 -2.920 -4.171 -4.617 1.00 0.00 C ATOM 321 SG CYS A 23 -4.673 -4.511 -4.988 1.00 0.00 S ATOM 0 H CYS A 23 -3.478 -1.646 -4.935 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.013 -3.402 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.410 -3.906 -5.543 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.456 -5.085 -4.248 1.00 0.00 H new ATOM 326 N CYS A 24 -0.570 -3.013 -2.407 1.00 0.00 N ATOM 327 CA CYS A 24 0.853 -2.721 -2.232 1.00 0.00 C ATOM 328 C CYS A 24 1.683 -3.999 -2.271 1.00 0.00 C ATOM 329 O CYS A 24 1.605 -4.831 -1.368 1.00 0.00 O ATOM 330 CB CYS A 24 1.089 -1.980 -0.913 1.00 0.00 C ATOM 331 SG CYS A 24 0.343 -0.320 -0.855 1.00 0.00 S ATOM 0 H CYS A 24 -1.012 -3.461 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 24 1.169 -2.083 -3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.686 -2.577 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.162 -1.891 -0.744 1.00 0.00 H new ATOM 336 N ALA A 25 2.478 -4.144 -3.325 1.00 0.00 N ATOM 337 CA ALA A 25 3.328 -5.316 -3.490 1.00 0.00 C ATOM 338 C ALA A 25 4.674 -5.112 -2.810 1.00 0.00 C ATOM 339 O ALA A 25 5.482 -4.290 -3.243 1.00 0.00 O ATOM 340 CB ALA A 25 3.520 -5.624 -4.968 1.00 0.00 C ATOM 0 H ALA A 25 2.551 -3.462 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 25 2.835 -6.165 -3.016 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.157 -6.502 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.551 -5.819 -5.428 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.990 -4.772 -5.459 1.00 0.00 H new ATOM 346 N THR A 26 4.913 -5.866 -1.741 1.00 0.00 N ATOM 347 CA THR A 26 6.162 -5.761 -1.000 1.00 0.00 C ATOM 348 C THR A 26 7.329 -6.314 -1.806 1.00 0.00 C ATOM 349 O THR A 26 7.141 -7.070 -2.759 1.00 0.00 O ATOM 350 CB THR A 26 6.097 -6.511 0.343 1.00 0.00 C ATOM 351 OG1 THR A 26 5.925 -7.914 0.112 1.00 0.00 O ATOM 352 CG2 THR A 26 4.957 -5.993 1.209 1.00 0.00 C ATOM 0 H THR A 26 4.258 -6.555 -1.370 1.00 0.00 H new ATOM 0 HA THR A 26 6.316 -4.699 -0.809 1.00 0.00 H new ATOM 0 HB THR A 26 7.035 -6.338 0.870 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.886 -8.385 0.971 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.937 -6.542 2.150 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.106 -4.932 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.011 -6.133 0.687 1.00 0.00 H new ATOM 360 N ASP A 27 8.536 -5.928 -1.412 1.00 0.00 N ATOM 361 CA ASP A 27 9.747 -6.383 -2.086 1.00 0.00 C ATOM 362 C ASP A 27 10.012 -7.858 -1.782 1.00 0.00 C ATOM 363 O ASP A 27 9.175 -8.534 -1.181 1.00 0.00 O ATOM 364 CB ASP A 27 10.939 -5.530 -1.650 1.00 0.00 C ATOM 365 CG ASP A 27 12.076 -5.556 -2.654 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.962 -4.882 -3.698 1.00 0.00 O ATOM 367 OD2 ASP A 27 13.081 -6.253 -2.395 1.00 0.00 O ATOM 0 H ASP A 27 8.703 -5.299 -0.627 1.00 0.00 H new ATOM 0 HA ASP A 27 9.608 -6.275 -3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.611 -4.501 -1.506 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.303 -5.887 -0.686 1.00 0.00 H new ATOM 440 N ASP A 33 9.975 -0.617 0.758 1.00 0.00 N ATOM 441 CA ASP A 33 8.879 0.076 0.091 1.00 0.00 C ATOM 442 C ASP A 33 8.019 -0.925 -0.682 1.00 0.00 C ATOM 443 O ASP A 33 8.514 -1.969 -1.106 1.00 0.00 O ATOM 444 CB ASP A 33 9.431 1.136 -0.864 1.00 0.00 C ATOM 445 CG ASP A 33 10.360 2.112 -0.169 1.00 0.00 C ATOM 446 OD1 ASP A 33 9.857 3.081 0.438 1.00 0.00 O ATOM 447 OD2 ASP A 33 11.591 1.908 -0.231 1.00 0.00 O ATOM 0 HA ASP A 33 8.262 0.566 0.845 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.966 0.645 -1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.602 1.684 -1.313 1.00 0.00 H new ATOM 452 N LEU A 34 6.735 -0.614 -0.871 1.00 0.00 N ATOM 453 CA LEU A 34 5.845 -1.516 -1.598 1.00 0.00 C ATOM 454 C LEU A 34 5.190 -0.797 -2.773 1.00 0.00 C ATOM 455 O LEU A 34 4.688 0.319 -2.632 1.00 0.00 O ATOM 456 CB LEU A 34 4.748 -2.103 -0.693 1.00 0.00 C ATOM 457 CG LEU A 34 4.934 -1.934 0.816 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.695 -2.428 1.560 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.169 -2.694 1.282 1.00 0.00 C ATOM 0 H LEU A 34 6.295 0.243 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 34 6.463 -2.336 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.798 -1.647 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.665 -3.168 -0.908 1.00 0.00 H new ATOM 0 HG LEU A 34 5.072 -0.875 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.841 -2.302 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.826 -1.852 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.533 -3.483 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.291 -2.566 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.052 -3.753 1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.049 -2.307 0.769 1.00 0.00 H new ATOM 471 N ASP A 35 5.198 -1.446 -3.931 1.00 0.00 N ATOM 472 CA ASP A 35 4.597 -0.884 -5.134 1.00 0.00 C ATOM 473 C ASP A 35 3.078 -0.845 -5.007 1.00 0.00 C ATOM 474 O ASP A 35 2.405 -1.861 -5.177 1.00 0.00 O ATOM 475 CB ASP A 35 4.999 -1.711 -6.356 1.00 0.00 C ATOM 476 CG ASP A 35 6.503 -1.829 -6.506 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.145 -0.825 -6.876 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.039 -2.929 -6.251 1.00 0.00 O ATOM 0 H ASP A 35 5.616 -2.367 -4.062 1.00 0.00 H new ATOM 0 HA ASP A 35 4.960 0.136 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.566 -2.708 -6.275 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.582 -1.254 -7.253 1.00 0.00 H new ATOM 483 N CYS A 36 2.546 0.336 -4.715 1.00 0.00 N ATOM 484 CA CYS A 36 1.107 0.509 -4.549 1.00 0.00 C ATOM 485 C CYS A 36 0.473 1.129 -5.793 1.00 0.00 C ATOM 486 O CYS A 36 0.720 2.291 -6.113 1.00 0.00 O ATOM 487 CB CYS A 36 0.828 1.383 -3.325 1.00 0.00 C ATOM 488 SG CYS A 36 1.698 0.846 -1.816 1.00 0.00 S ATOM 0 H CYS A 36 3.090 1.189 -4.588 1.00 0.00 H new ATOM 0 HA CYS A 36 0.661 -0.475 -4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.115 2.410 -3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.245 1.387 -3.131 1.00 0.00 H new ATOM 493 N ALA A 37 -0.350 0.344 -6.488 1.00 0.00 N ATOM 494 CA ALA A 37 -1.025 0.818 -7.693 1.00 0.00 C ATOM 495 C ALA A 37 -2.504 1.077 -7.420 1.00 0.00 C ATOM 496 O ALA A 37 -3.192 0.241 -6.834 1.00 0.00 O ATOM 497 CB ALA A 37 -0.864 -0.190 -8.820 1.00 0.00 C ATOM 0 H ALA A 37 -0.564 -0.621 -6.237 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.564 1.758 -7.995 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.372 0.177 -9.712 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.195 -0.327 -9.037 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.299 -1.143 -8.520 1.00 0.00 H new ATOM 503 N ASN A 38 -2.988 2.238 -7.854 1.00 0.00 N ATOM 504 CA ASN A 38 -4.386 2.610 -7.648 1.00 0.00 C ATOM 505 C ASN A 38 -5.310 1.867 -8.616 1.00 0.00 C ATOM 506 O ASN A 38 -5.238 2.073 -9.828 1.00 0.00 O ATOM 507 CB ASN A 38 -4.563 4.125 -7.814 1.00 0.00 C ATOM 508 CG ASN A 38 -6.015 4.550 -8.004 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.955 3.775 -7.468 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.287 5.572 -8.633 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.434 2.937 -8.350 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.660 2.325 -6.632 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.157 4.629 -6.937 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.980 4.459 -8.672 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.539 6.141 -9.030 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.260 5.850 -8.758 1.00 0.00 H new ATOM 517 N PRO A 39 -6.194 0.990 -8.096 1.00 0.00 N ATOM 518 CA PRO A 39 -7.133 0.231 -8.919 1.00 0.00 C ATOM 519 C PRO A 39 -8.430 1.000 -9.191 1.00 0.00 C ATOM 520 O PRO A 39 -9.248 1.177 -8.288 1.00 0.00 O ATOM 521 CB PRO A 39 -7.416 -0.992 -8.052 1.00 0.00 C ATOM 522 CG PRO A 39 -7.338 -0.478 -6.653 1.00 0.00 C ATOM 523 CD PRO A 39 -6.338 0.652 -6.664 1.00 0.00 C ATOM 0 HA PRO A 39 -6.730 0.004 -9.906 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.398 -1.413 -8.267 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.685 -1.782 -8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.313 -0.129 -6.314 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.025 -1.266 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.694 1.505 -6.087 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.387 0.347 -6.228 1.00 0.00 H new ATOM 531 N PRO A 40 -8.640 1.470 -10.437 1.00 0.00 N ATOM 532 CA PRO A 40 -9.851 2.214 -10.795 1.00 0.00 C ATOM 533 C PRO A 40 -11.054 1.296 -10.987 1.00 0.00 C ATOM 534 O PRO A 40 -11.132 0.559 -11.972 1.00 0.00 O ATOM 535 CB PRO A 40 -9.468 2.878 -12.116 1.00 0.00 C ATOM 536 CG PRO A 40 -8.481 1.947 -12.730 1.00 0.00 C ATOM 537 CD PRO A 40 -7.725 1.321 -11.587 1.00 0.00 C ATOM 0 HA PRO A 40 -10.151 2.917 -10.018 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.338 3.014 -12.758 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.035 3.865 -11.953 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.983 1.186 -13.327 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.805 2.481 -13.397 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.497 0.273 -11.784 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.775 1.826 -11.411 1.00 0.00 H new ATOM 545 N ALA A 41 -11.995 1.359 -10.046 1.00 0.00 N ATOM 546 CA ALA A 41 -13.200 0.535 -10.097 1.00 0.00 C ATOM 547 C ALA A 41 -14.083 0.785 -8.880 1.00 0.00 C ATOM 548 O ALA A 41 -13.664 1.433 -7.920 1.00 0.00 O ATOM 549 CB ALA A 41 -12.836 -0.941 -10.182 1.00 0.00 C ATOM 0 H ALA A 41 -11.944 1.976 -9.235 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.758 0.813 -10.991 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.747 -1.539 -10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.248 -1.119 -11.082 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.252 -1.223 -9.306 1.00 0.00 H new ATOM 555 N THR A 42 -15.305 0.266 -8.926 1.00 0.00 N ATOM 556 CA THR A 42 -16.248 0.430 -7.827 1.00 0.00 C ATOM 557 C THR A 42 -16.164 -0.741 -6.848 1.00 0.00 C ATOM 558 O THR A 42 -16.859 -1.745 -7.001 1.00 0.00 O ATOM 559 CB THR A 42 -17.695 0.564 -8.342 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.618 0.440 -7.254 1.00 0.00 O ATOM 561 CG2 THR A 42 -18.003 -0.488 -9.399 1.00 0.00 C ATOM 0 H THR A 42 -15.666 -0.272 -9.714 1.00 0.00 H new ATOM 0 HA THR A 42 -15.974 1.348 -7.308 1.00 0.00 H new ATOM 0 HB THR A 42 -17.800 1.549 -8.797 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.534 0.528 -7.591 1.00 0.00 H new ATOM 0 HG21 THR A 42 -19.030 -0.368 -9.743 1.00 0.00 H new ATOM 0 HG22 THR A 42 -17.322 -0.368 -10.241 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.878 -1.482 -8.970 1.00 0.00 H new ATOM 569 N LEU A 43 -15.304 -0.601 -5.841 1.00 0.00 N ATOM 570 CA LEU A 43 -15.125 -1.642 -4.833 1.00 0.00 C ATOM 571 C LEU A 43 -16.458 -1.969 -4.159 1.00 0.00 C ATOM 572 O LEU A 43 -16.943 -1.210 -3.318 1.00 0.00 O ATOM 573 CB LEU A 43 -14.101 -1.190 -3.783 1.00 0.00 C ATOM 574 CG LEU A 43 -12.860 -0.480 -4.341 1.00 0.00 C ATOM 575 CD1 LEU A 43 -12.066 0.169 -3.217 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.980 -1.453 -5.113 1.00 0.00 C ATOM 0 H LEU A 43 -14.720 0.224 -5.702 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.754 -2.541 -5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.597 -0.521 -3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.776 -2.063 -3.217 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.196 0.298 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.190 0.668 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.691 0.900 -2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.747 -0.595 -2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.107 -0.927 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.656 -2.255 -4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.546 -1.875 -5.944 1.00 0.00 H new ATOM 588 N ALA A 44 -17.046 -3.103 -4.542 1.00 0.00 N ATOM 589 CA ALA A 44 -18.328 -3.537 -3.989 1.00 0.00 C ATOM 590 C ALA A 44 -18.288 -3.605 -2.465 1.00 0.00 C ATOM 591 O ALA A 44 -19.217 -3.159 -1.791 1.00 0.00 O ATOM 592 CB ALA A 44 -18.716 -4.888 -4.568 1.00 0.00 C ATOM 0 H ALA A 44 -16.653 -3.739 -5.236 1.00 0.00 H new ATOM 0 HA ALA A 44 -19.080 -2.798 -4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.672 -5.202 -4.150 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.803 -4.808 -5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.952 -5.624 -4.319 1.00 0.00 H new ATOM 598 N ASN A 45 -17.213 -4.174 -1.930 1.00 0.00 N ATOM 599 CA ASN A 45 -17.052 -4.297 -0.485 1.00 0.00 C ATOM 600 C ASN A 45 -15.597 -4.579 -0.126 1.00 0.00 C ATOM 601 O ASN A 45 -14.707 -4.447 -0.967 1.00 0.00 O ATOM 602 CB ASN A 45 -17.970 -5.395 0.074 1.00 0.00 C ATOM 603 CG ASN A 45 -17.940 -6.671 -0.745 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.755 -7.068 -1.191 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.972 -7.305 -0.962 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.440 -4.557 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.339 -3.349 -0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.674 -5.621 1.098 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.993 -5.020 0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.864 -6.966 -0.602 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.935 -8.169 -1.502 1.00 0.00 H new ATOM 612 N ALA A 46 -15.358 -4.968 1.121 1.00 0.00 N ATOM 613 CA ALA A 46 -14.006 -5.250 1.582 1.00 0.00 C ATOM 614 C ALA A 46 -13.450 -6.526 0.966 1.00 0.00 C ATOM 615 O ALA A 46 -12.395 -6.507 0.337 1.00 0.00 O ATOM 616 CB ALA A 46 -13.978 -5.337 3.099 1.00 0.00 C ATOM 0 H ALA A 46 -16.082 -5.095 1.829 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.368 -4.428 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.962 -5.548 3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.310 -4.390 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.642 -6.136 3.430 1.00 0.00 H new ATOM 622 N THR A 47 -14.160 -7.631 1.150 1.00 0.00 N ATOM 623 CA THR A 47 -13.727 -8.916 0.611 1.00 0.00 C ATOM 624 C THR A 47 -13.466 -8.833 -0.894 1.00 0.00 C ATOM 625 O THR A 47 -12.777 -9.681 -1.460 1.00 0.00 O ATOM 626 CB THR A 47 -14.770 -10.018 0.882 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.104 -10.045 2.276 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.239 -11.382 0.463 1.00 0.00 C ATOM 0 H THR A 47 -15.038 -7.665 1.668 1.00 0.00 H new ATOM 0 HA THR A 47 -12.797 -9.171 1.119 1.00 0.00 H new ATOM 0 HB THR A 47 -15.661 -9.793 0.296 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.768 -10.747 2.440 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.993 -12.143 0.664 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.009 -11.371 -0.602 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.334 -11.609 1.027 1.00 0.00 H new ATOM 636 N HIS A 48 -14.010 -7.803 -1.534 1.00 0.00 N ATOM 637 CA HIS A 48 -13.848 -7.631 -2.973 1.00 0.00 C ATOM 638 C HIS A 48 -12.454 -7.130 -3.326 1.00 0.00 C ATOM 639 O HIS A 48 -11.753 -7.761 -4.118 1.00 0.00 O ATOM 640 CB HIS A 48 -14.907 -6.675 -3.528 1.00 0.00 C ATOM 641 CG HIS A 48 -14.876 -6.543 -5.020 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.732 -7.234 -5.853 1.00 0.00 N ATOM 643 CD2 HIS A 48 -14.090 -5.793 -5.831 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.474 -6.915 -7.110 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.484 -6.042 -7.122 1.00 0.00 N ATOM 0 H HIS A 48 -14.565 -7.077 -1.081 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.980 -8.610 -3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.894 -7.023 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.765 -5.691 -3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.301 -5.124 -5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.986 -7.303 -7.978 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.077 -5.620 -7.957 1.00 0.00 H new ATOM 654 N PHE A 49 -12.042 -6.002 -2.751 1.00 0.00 N ATOM 655 CA PHE A 49 -10.721 -5.473 -3.055 1.00 0.00 C ATOM 656 C PHE A 49 -9.668 -6.191 -2.227 1.00 0.00 C ATOM 657 O PHE A 49 -8.476 -6.136 -2.530 1.00 0.00 O ATOM 658 CB PHE A 49 -10.656 -3.944 -2.909 1.00 0.00 C ATOM 659 CG PHE A 49 -10.507 -3.402 -1.518 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.368 -3.777 -0.501 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.513 -2.476 -1.244 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.232 -3.241 0.767 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.381 -1.933 0.016 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.239 -2.317 1.022 1.00 0.00 C ATOM 0 H PHE A 49 -12.589 -5.451 -2.090 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.507 -5.669 -4.106 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.819 -3.581 -3.506 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.563 -3.523 -3.342 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -12.152 -4.493 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.833 -2.176 -2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.903 -3.545 1.557 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.606 -1.208 0.214 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.135 -1.895 2.011 1.00 0.00 H new ATOM 674 N GLU A 50 -10.118 -6.863 -1.171 1.00 0.00 N ATOM 675 CA GLU A 50 -9.220 -7.641 -0.332 1.00 0.00 C ATOM 676 C GLU A 50 -8.686 -8.829 -1.127 1.00 0.00 C ATOM 677 O GLU A 50 -7.530 -9.222 -0.977 1.00 0.00 O ATOM 678 CB GLU A 50 -9.939 -8.142 0.924 1.00 0.00 C ATOM 679 CG GLU A 50 -9.841 -7.198 2.110 1.00 0.00 C ATOM 680 CD GLU A 50 -10.477 -7.770 3.362 1.00 0.00 C ATOM 681 OE1 GLU A 50 -11.693 -7.566 3.559 1.00 0.00 O ATOM 682 OE2 GLU A 50 -9.757 -8.423 4.148 1.00 0.00 O ATOM 0 H GLU A 50 -11.095 -6.883 -0.879 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.394 -7.001 -0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.991 -8.304 0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.523 -9.109 1.207 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.792 -6.976 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.325 -6.254 1.860 1.00 0.00 H new ATOM 689 N SER A 51 -9.545 -9.398 -1.980 1.00 0.00 N ATOM 690 CA SER A 51 -9.162 -10.536 -2.806 1.00 0.00 C ATOM 691 C SER A 51 -8.463 -10.081 -4.085 1.00 0.00 C ATOM 692 O SER A 51 -7.569 -10.764 -4.586 1.00 0.00 O ATOM 693 CB SER A 51 -10.393 -11.370 -3.161 1.00 0.00 C ATOM 694 OG SER A 51 -11.025 -11.869 -1.995 1.00 0.00 O ATOM 0 H SER A 51 -10.507 -9.086 -2.112 1.00 0.00 H new ATOM 0 HA SER A 51 -8.465 -11.145 -2.231 1.00 0.00 H new ATOM 0 HB2 SER A 51 -11.097 -10.761 -3.728 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.100 -12.200 -3.804 1.00 0.00 H new ATOM 0 HG SER A 51 -11.678 -11.214 -1.671 1.00 0.00 H new ATOM 700 N THR A 52 -8.876 -8.929 -4.614 1.00 0.00 N ATOM 701 CA THR A 52 -8.280 -8.400 -5.839 1.00 0.00 C ATOM 702 C THR A 52 -6.776 -8.213 -5.669 1.00 0.00 C ATOM 703 O THR A 52 -6.011 -8.345 -6.625 1.00 0.00 O ATOM 704 CB THR A 52 -8.934 -7.065 -6.270 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.846 -6.920 -7.692 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.267 -5.866 -5.603 1.00 0.00 C ATOM 0 H THR A 52 -9.615 -8.349 -4.217 1.00 0.00 H new ATOM 0 HA THR A 52 -8.463 -9.131 -6.627 1.00 0.00 H new ATOM 0 HB THR A 52 -9.977 -7.093 -5.956 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.262 -6.075 -7.961 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.755 -4.949 -5.932 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.355 -5.956 -4.520 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.213 -5.835 -5.880 1.00 0.00 H new ATOM 714 N CYS A 53 -6.360 -7.905 -4.443 1.00 0.00 N ATOM 715 CA CYS A 53 -4.946 -7.719 -4.138 1.00 0.00 C ATOM 716 C CYS A 53 -4.292 -9.062 -3.827 1.00 0.00 C ATOM 717 O CYS A 53 -3.203 -9.363 -4.316 1.00 0.00 O ATOM 718 CB CYS A 53 -4.770 -6.770 -2.951 1.00 0.00 C ATOM 719 SG CYS A 53 -5.456 -5.100 -3.209 1.00 0.00 S ATOM 0 H CYS A 53 -6.983 -7.779 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.463 -7.280 -5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.244 -7.212 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.707 -6.682 -2.727 1.00 0.00 H new ATOM 724 N ALA A 54 -4.971 -9.868 -3.010 1.00 0.00 N ATOM 725 CA ALA A 54 -4.469 -11.183 -2.626 1.00 0.00 C ATOM 726 C ALA A 54 -4.282 -12.092 -3.838 1.00 0.00 C ATOM 727 O ALA A 54 -3.618 -13.125 -3.748 1.00 0.00 O ATOM 728 CB ALA A 54 -5.413 -11.828 -1.625 1.00 0.00 C ATOM 0 H ALA A 54 -5.874 -9.629 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.491 -11.045 -2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.030 -12.809 -1.344 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.487 -11.200 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.400 -11.939 -2.075 1.00 0.00 H new ATOM 734 N ALA A 55 -4.875 -11.709 -4.966 1.00 0.00 N ATOM 735 CA ALA A 55 -4.767 -12.495 -6.192 1.00 0.00 C ATOM 736 C ALA A 55 -3.306 -12.758 -6.541 1.00 0.00 C ATOM 737 O ALA A 55 -2.918 -13.892 -6.820 1.00 0.00 O ATOM 738 CB ALA A 55 -5.460 -11.785 -7.344 1.00 0.00 C ATOM 0 H ALA A 55 -5.434 -10.861 -5.056 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.259 -13.453 -6.023 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.369 -12.386 -8.249 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.514 -11.647 -7.105 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.994 -10.813 -7.505 1.00 0.00 H new ATOM 744 N ILE A 56 -2.504 -11.700 -6.522 1.00 0.00 N ATOM 745 CA ILE A 56 -1.080 -11.813 -6.829 1.00 0.00 C ATOM 746 C ILE A 56 -0.266 -12.023 -5.558 1.00 0.00 C ATOM 747 O ILE A 56 0.965 -12.018 -5.586 1.00 0.00 O ATOM 748 CB ILE A 56 -0.554 -10.562 -7.564 1.00 0.00 C ATOM 749 CG1 ILE A 56 -1.024 -9.293 -6.851 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.021 -10.567 -9.013 1.00 0.00 C ATOM 751 CD1 ILE A 56 -0.280 -8.047 -7.278 1.00 0.00 C ATOM 0 H ILE A 56 -2.813 -10.754 -6.298 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.965 -12.677 -7.483 1.00 0.00 H new ATOM 0 HB ILE A 56 0.536 -10.580 -7.553 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.088 -9.153 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.906 -9.426 -5.776 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.643 -9.679 -9.520 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.644 -11.459 -9.514 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.111 -10.566 -9.044 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.667 -7.187 -6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 56 0.782 -8.166 -7.063 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.419 -7.889 -8.348 1.00 0.00 H new ATOM 763 N GLY A 57 -0.967 -12.205 -4.442 1.00 0.00 N ATOM 764 CA GLY A 57 -0.300 -12.420 -3.169 1.00 0.00 C ATOM 765 C GLY A 57 -0.094 -11.131 -2.395 1.00 0.00 C ATOM 766 O GLY A 57 0.821 -11.031 -1.578 1.00 0.00 O ATOM 0 H GLY A 57 -1.986 -12.207 -4.396 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.889 -13.112 -2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.666 -12.893 -3.344 1.00 0.00 H new ATOM 770 N GLN A 58 -0.947 -10.142 -2.652 1.00 0.00 N ATOM 771 CA GLN A 58 -0.854 -8.853 -1.975 1.00 0.00 C ATOM 772 C GLN A 58 -2.011 -8.659 -0.998 1.00 0.00 C ATOM 773 O GLN A 58 -2.708 -9.610 -0.647 1.00 0.00 O ATOM 774 CB GLN A 58 -0.833 -7.716 -2.999 1.00 0.00 C ATOM 775 CG GLN A 58 0.553 -7.378 -3.540 1.00 0.00 C ATOM 776 CD GLN A 58 1.638 -8.348 -3.095 1.00 0.00 C ATOM 777 OE1 GLN A 58 2.293 -8.139 -2.075 1.00 0.00 O ATOM 778 NE2 GLN A 58 1.824 -9.417 -3.858 1.00 0.00 N ATOM 0 H GLN A 58 -1.711 -10.210 -3.325 1.00 0.00 H new ATOM 0 HA GLN A 58 0.076 -8.838 -1.407 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.480 -7.984 -3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.258 -6.823 -2.541 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.515 -7.365 -4.629 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.823 -6.372 -3.218 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.258 -9.550 -4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.533 -10.106 -3.607 1.00 0.00 H new ATOM 787 N ARG A 59 -2.205 -7.417 -0.560 1.00 0.00 N ATOM 788 CA ARG A 59 -3.271 -7.093 0.381 1.00 0.00 C ATOM 789 C ARG A 59 -3.784 -5.679 0.157 1.00 0.00 C ATOM 790 O ARG A 59 -3.102 -4.837 -0.428 1.00 0.00 O ATOM 791 CB ARG A 59 -2.770 -7.235 1.822 1.00 0.00 C ATOM 792 CG ARG A 59 -1.718 -6.209 2.204 1.00 0.00 C ATOM 793 CD ARG A 59 -0.355 -6.558 1.625 1.00 0.00 C ATOM 794 NE ARG A 59 0.050 -7.919 1.968 1.00 0.00 N ATOM 795 CZ ARG A 59 1.228 -8.444 1.645 1.00 0.00 C ATOM 796 NH1 ARG A 59 2.123 -7.721 0.985 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.513 -9.693 1.985 1.00 0.00 N ATOM 0 H ARG A 59 -1.637 -6.619 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.090 -7.792 0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.617 -7.145 2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.357 -8.234 1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.023 -5.225 1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.647 -6.147 3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.383 -6.450 0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.389 -5.853 1.997 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.609 -8.500 2.485 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.909 -6.759 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.026 -8.127 0.739 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.828 -10.252 2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.417 -10.095 1.737 1.00 0.00 H new ATOM 811 N ALA A 60 -4.997 -5.433 0.629 1.00 0.00 N ATOM 812 CA ALA A 60 -5.624 -4.122 0.499 1.00 0.00 C ATOM 813 C ALA A 60 -4.968 -3.115 1.442 1.00 0.00 C ATOM 814 O ALA A 60 -4.925 -3.325 2.654 1.00 0.00 O ATOM 815 CB ALA A 60 -7.118 -4.222 0.774 1.00 0.00 C ATOM 0 H ALA A 60 -5.571 -6.127 1.108 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.483 -3.771 -0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.573 -3.237 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.574 -4.907 0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.278 -4.594 1.786 1.00 0.00 H new ATOM 821 N ARG A 61 -4.463 -2.021 0.876 1.00 0.00 N ATOM 822 CA ARG A 61 -3.796 -0.985 1.660 1.00 0.00 C ATOM 823 C ARG A 61 -4.349 0.401 1.330 1.00 0.00 C ATOM 824 O ARG A 61 -5.276 0.541 0.531 1.00 0.00 O ATOM 825 CB ARG A 61 -2.292 -1.006 1.376 1.00 0.00 C ATOM 826 CG ARG A 61 -1.650 -2.367 1.587 1.00 0.00 C ATOM 827 CD ARG A 61 -1.376 -2.642 3.052 1.00 0.00 C ATOM 828 NE ARG A 61 -0.141 -2.012 3.516 1.00 0.00 N ATOM 829 CZ ARG A 61 0.337 -2.146 4.750 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.326 -2.863 5.649 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.479 -1.561 5.085 1.00 0.00 N ATOM 0 H ARG A 61 -4.503 -1.829 -0.125 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.980 -1.192 2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.121 -0.689 0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.799 -0.278 2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.304 -3.143 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.716 -2.419 1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.212 -2.279 3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.314 -3.718 3.211 1.00 0.00 H new ATOM 0 HE ARG A 61 0.384 -1.437 2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.205 -3.313 5.394 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.044 -2.964 6.594 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.990 -1.009 4.397 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.846 -1.663 6.031 1.00 0.00 H new ATOM 845 N CYS A 62 -3.765 1.420 1.955 1.00 0.00 N ATOM 846 CA CYS A 62 -4.162 2.807 1.730 1.00 0.00 C ATOM 847 C CYS A 62 -2.951 3.721 1.920 1.00 0.00 C ATOM 848 O CYS A 62 -2.414 3.809 3.024 1.00 0.00 O ATOM 849 CB CYS A 62 -5.278 3.220 2.694 1.00 0.00 C ATOM 850 SG CYS A 62 -6.846 2.326 2.459 1.00 0.00 S ATOM 0 H CYS A 62 -3.007 1.309 2.628 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.538 2.900 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.934 3.063 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.463 4.288 2.580 1.00 0.00 H new ATOM 855 N CYS A 63 -2.524 4.406 0.858 1.00 0.00 N ATOM 856 CA CYS A 63 -1.355 5.279 0.946 1.00 0.00 C ATOM 857 C CYS A 63 -1.682 6.702 0.519 1.00 0.00 C ATOM 858 O CYS A 63 -2.736 6.966 -0.059 1.00 0.00 O ATOM 859 CB CYS A 63 -0.220 4.735 0.079 1.00 0.00 C ATOM 860 SG CYS A 63 -0.129 2.918 0.029 1.00 0.00 S ATOM 0 H CYS A 63 -2.964 4.374 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 63 -1.042 5.299 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.342 5.110 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.727 5.125 0.452 1.00 0.00 H new ATOM 865 N LYS A 64 -0.758 7.614 0.805 1.00 0.00 N ATOM 866 CA LYS A 64 -0.937 9.019 0.454 1.00 0.00 C ATOM 867 C LYS A 64 -0.229 9.347 -0.860 1.00 0.00 C ATOM 868 O LYS A 64 0.520 8.525 -1.388 1.00 0.00 O ATOM 869 CB LYS A 64 -0.436 9.922 1.597 1.00 0.00 C ATOM 870 CG LYS A 64 0.846 10.695 1.298 1.00 0.00 C ATOM 871 CD LYS A 64 2.067 9.788 1.240 1.00 0.00 C ATOM 872 CE LYS A 64 2.466 9.295 2.621 1.00 0.00 C ATOM 873 NZ LYS A 64 3.901 8.902 2.676 1.00 0.00 N ATOM 0 H LYS A 64 0.121 7.406 1.278 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.001 9.208 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.222 10.635 1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.272 9.306 2.481 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.739 11.218 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.997 11.455 2.065 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.856 8.935 0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.901 10.328 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.275 10.078 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.845 8.442 2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.130 8.555 3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.082 8.149 1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.495 9.726 2.455 1.00 0.00 H new ATOM 1021 N LEU A 75 3.737 4.688 -7.674 1.00 0.00 N ATOM 1022 CA LEU A 75 4.519 5.529 -6.775 1.00 0.00 C ATOM 1023 C LEU A 75 5.493 4.698 -5.948 1.00 0.00 C ATOM 1024 O LEU A 75 5.320 3.489 -5.784 1.00 0.00 O ATOM 1025 CB LEU A 75 3.605 6.322 -5.833 1.00 0.00 C ATOM 1026 CG LEU A 75 2.541 7.181 -6.520 1.00 0.00 C ATOM 1027 CD1 LEU A 75 1.600 7.783 -5.489 1.00 0.00 C ATOM 1028 CD2 LEU A 75 3.191 8.280 -7.348 1.00 0.00 C ATOM 0 HA LEU A 75 5.085 6.223 -7.396 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.106 5.621 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.225 6.969 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 75 1.964 6.542 -7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 75 0.849 8.391 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.108 6.984 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.168 8.406 -4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 75 2.418 8.879 -7.828 1.00 0.00 H new ATOM 0 HD22 LEU A 75 3.793 8.916 -6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.829 7.832 -8.110 1.00 0.00 H new ATOM 1040 N ILE A 76 6.515 5.365 -5.431 1.00 0.00 N ATOM 1041 CA ILE A 76 7.523 4.726 -4.597 1.00 0.00 C ATOM 1042 C ILE A 76 7.370 5.243 -3.176 1.00 0.00 C ATOM 1043 O ILE A 76 7.806 6.353 -2.867 1.00 0.00 O ATOM 1044 CB ILE A 76 8.952 5.033 -5.094 1.00 0.00 C ATOM 1045 CG1 ILE A 76 9.093 4.682 -6.581 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.979 4.282 -4.257 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.048 3.198 -6.871 1.00 0.00 C ATOM 0 H ILE A 76 6.669 6.363 -5.577 1.00 0.00 H new ATOM 0 HA ILE A 76 7.377 3.647 -4.641 1.00 0.00 H new ATOM 0 HB ILE A 76 9.137 6.101 -4.981 1.00 0.00 H new ATOM 0 HG12 ILE A 76 8.295 5.175 -7.137 1.00 0.00 H new ATOM 0 HG13 ILE A 76 10.036 5.085 -6.951 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.981 4.509 -4.621 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.893 4.588 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 76 9.799 3.210 -4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.154 3.033 -7.943 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.862 2.700 -6.345 1.00 0.00 H new ATOM 0 HD13 ILE A 76 8.095 2.790 -6.534 1.00 0.00 H new ATOM 1059 N ILE A 77 6.754 4.449 -2.309 1.00 0.00 N ATOM 1060 CA ILE A 77 6.517 4.895 -0.945 1.00 0.00 C ATOM 1061 C ILE A 77 6.862 3.845 0.099 1.00 0.00 C ATOM 1062 O ILE A 77 6.908 2.648 -0.181 1.00 0.00 O ATOM 1063 CB ILE A 77 5.050 5.316 -0.765 1.00 0.00 C ATOM 1064 CG1 ILE A 77 4.132 4.287 -1.448 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.835 6.727 -1.308 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.992 4.885 -2.247 1.00 0.00 C ATOM 0 H ILE A 77 6.416 3.511 -2.521 1.00 0.00 H new ATOM 0 HA ILE A 77 7.181 5.745 -0.788 1.00 0.00 H new ATOM 0 HB ILE A 77 4.799 5.338 0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.735 3.666 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.716 3.629 -0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.792 7.013 -1.174 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.475 7.426 -0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 77 5.085 6.751 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.400 4.085 -2.691 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.360 5.482 -1.589 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.395 5.519 -3.037 1.00 0.00 H new ATOM 1078 N ASN A 78 7.091 4.330 1.311 1.00 0.00 N ATOM 1079 CA ASN A 78 7.435 3.489 2.447 1.00 0.00 C ATOM 1080 C ASN A 78 6.270 2.589 2.840 1.00 0.00 C ATOM 1081 O ASN A 78 5.124 2.844 2.470 1.00 0.00 O ATOM 1082 CB ASN A 78 7.821 4.377 3.629 1.00 0.00 C ATOM 1083 CG ASN A 78 8.615 3.627 4.681 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.200 2.580 4.403 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.655 4.167 5.893 1.00 0.00 N ATOM 0 H ASN A 78 7.043 5.324 1.534 1.00 0.00 H new ATOM 0 HA ASN A 78 8.274 2.852 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.408 5.222 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.918 4.786 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.185 3.713 6.637 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.156 5.036 6.081 1.00 0.00 H new ATOM 1092 N ALA A 79 6.571 1.537 3.595 1.00 0.00 N ATOM 1093 CA ALA A 79 5.546 0.607 4.050 1.00 0.00 C ATOM 1094 C ALA A 79 4.642 1.272 5.081 1.00 0.00 C ATOM 1095 O ALA A 79 3.454 0.961 5.173 1.00 0.00 O ATOM 1096 CB ALA A 79 6.183 -0.647 4.628 1.00 0.00 C ATOM 0 H ALA A 79 7.516 1.308 3.904 1.00 0.00 H new ATOM 0 HA ALA A 79 4.937 0.319 3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.403 -1.330 4.963 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.788 -1.134 3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.816 -0.377 5.473 1.00 0.00 H new ATOM 1102 N ALA A 80 5.214 2.191 5.855 1.00 0.00 N ATOM 1103 CA ALA A 80 4.458 2.908 6.872 1.00 0.00 C ATOM 1104 C ALA A 80 3.532 3.931 6.227 1.00 0.00 C ATOM 1105 O ALA A 80 2.553 4.367 6.833 1.00 0.00 O ATOM 1106 CB ALA A 80 5.396 3.591 7.853 1.00 0.00 C ATOM 0 H ALA A 80 6.198 2.455 5.796 1.00 0.00 H new ATOM 0 HA ALA A 80 3.851 2.186 7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 80 4.812 4.122 8.605 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.021 2.843 8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.029 4.300 7.318 1.00 0.00 H new ATOM 1112 N ASN A 81 3.851 4.312 4.993 1.00 0.00 N ATOM 1113 CA ASN A 81 3.045 5.278 4.262 1.00 0.00 C ATOM 1114 C ASN A 81 1.737 4.642 3.806 1.00 0.00 C ATOM 1115 O ASN A 81 0.941 5.267 3.107 1.00 0.00 O ATOM 1116 CB ASN A 81 3.815 5.823 3.056 1.00 0.00 C ATOM 1117 CG ASN A 81 5.196 6.326 3.429 1.00 0.00 C ATOM 1118 OD1 ASN A 81 6.010 6.620 2.424 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 5.520 6.470 4.609 1.00 0.00 N flip ATOM 0 H ASN A 81 4.662 3.965 4.481 1.00 0.00 H new ATOM 0 HA ASN A 81 2.818 6.108 4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.908 5.040 2.304 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.246 6.635 2.602 1.00 0.00 H new ATOM 0 HD21 ASN A 81 4.862 6.231 5.351 1.00 0.00 H new ATOM 0 HD22 ASN A 81 6.446 6.828 4.844 1.00 0.00 H new ATOM 1126 N CYS A 82 1.529 3.395 4.212 1.00 0.00 N ATOM 1127 CA CYS A 82 0.322 2.663 3.856 1.00 0.00 C ATOM 1128 C CYS A 82 -0.201 1.878 5.057 1.00 0.00 C ATOM 1129 O CYS A 82 0.311 0.807 5.376 1.00 0.00 O ATOM 1130 CB CYS A 82 0.610 1.704 2.700 1.00 0.00 C ATOM 1131 SG CYS A 82 1.415 2.485 1.266 1.00 0.00 S ATOM 0 H CYS A 82 2.184 2.869 4.790 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.437 3.381 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.244 0.895 3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.327 1.252 2.375 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.221 2.414 5.720 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.801 1.753 6.886 1.00 0.00 C ATOM 1138 C GLN A 83 -3.073 0.996 6.518 1.00 0.00 C ATOM 1139 O GLN A 83 -3.962 1.530 5.853 1.00 0.00 O ATOM 1140 CB GLN A 83 -2.103 2.777 7.987 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.923 3.045 8.906 1.00 0.00 C ATOM 1142 CD GLN A 83 -1.278 3.970 10.054 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -2.141 4.838 9.922 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -0.614 3.787 11.189 1.00 0.00 N ATOM 0 H GLN A 83 -1.662 3.300 5.472 1.00 0.00 H new ATOM 0 HA GLN A 83 -1.071 1.034 7.257 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.414 3.714 7.525 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.944 2.421 8.583 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.556 2.100 9.306 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.109 3.484 8.328 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.093 3.055 11.254 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -0.811 4.378 11.996 1.00 0.00 H new ATOM 1153 N THR A 84 -3.144 -0.257 6.961 1.00 0.00 N ATOM 1154 CA THR A 84 -4.297 -1.111 6.695 1.00 0.00 C ATOM 1155 C THR A 84 -5.592 -0.464 7.192 1.00 0.00 C ATOM 1156 O THR A 84 -5.631 0.077 8.297 1.00 0.00 O ATOM 1157 CB THR A 84 -4.140 -2.487 7.374 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.751 -2.807 7.516 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.828 -3.573 6.562 1.00 0.00 C ATOM 0 H THR A 84 -2.410 -0.705 7.510 1.00 0.00 H new ATOM 0 HA THR A 84 -4.349 -1.243 5.614 1.00 0.00 H new ATOM 0 HB THR A 84 -4.607 -2.436 8.358 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.659 -3.681 7.949 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.704 -4.534 7.061 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.890 -3.344 6.475 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.384 -3.620 5.568 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.673 -0.510 6.386 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.961 0.079 6.770 1.00 0.00 C ATOM 1169 C PRO A 85 -8.541 -0.569 8.025 1.00 0.00 C ATOM 1170 O PRO A 85 -8.402 -1.775 8.231 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.870 -0.183 5.562 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.196 -1.256 4.774 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.726 -1.127 5.048 1.00 0.00 C ATOM 0 HA PRO A 85 -7.861 1.137 7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.864 -0.497 5.881 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.997 0.720 4.965 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.560 -2.240 5.068 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.403 -1.144 3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.229 -2.097 5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -6.232 -0.506 4.301 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.194 0.238 8.859 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.791 -0.256 10.096 1.00 0.00 C ATOM 1183 C ALA A 86 -11.048 -1.070 9.812 1.00 0.00 C ATOM 1184 O ALA A 86 -11.997 -0.573 9.208 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.112 0.903 11.025 1.00 0.00 C ATOM 0 H ALA A 86 -9.323 1.237 8.700 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.068 -0.910 10.583 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.557 0.521 11.944 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.196 1.443 11.263 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.814 1.578 10.536 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.049 -2.323 10.257 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.195 -3.186 10.042 1.00 0.00 C ATOM 1193 C GLY A 87 -11.974 -4.174 8.912 1.00 0.00 C ATOM 1194 O GLY A 87 -12.752 -5.112 8.740 1.00 0.00 O ATOM 0 H GLY A 87 -10.276 -2.756 10.763 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.412 -3.732 10.960 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.070 -2.575 9.820 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.911 -3.959 8.137 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.588 -4.835 7.016 1.00 0.00 C ATOM 1200 C LEU A 88 -10.445 -6.283 7.477 1.00 0.00 C ATOM 1201 O LEU A 88 -9.347 -6.650 7.948 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.295 -4.373 6.340 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.943 -5.100 5.040 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.651 -4.461 3.858 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.437 -5.105 4.823 1.00 0.00 C ATOM 1206 OXT LEU A 88 -11.432 -7.040 7.361 1.00 0.00 O ATOM 0 H LEU A 88 -10.260 -3.185 8.267 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.407 -4.782 6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.375 -3.306 6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.471 -4.500 7.043 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.283 -6.132 5.123 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.387 -4.993 2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.729 -4.512 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.346 -3.418 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -7.205 -5.626 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -7.075 -4.079 4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -6.951 -5.614 5.656 1.00 0.00 H new