USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 TYR OH : rot 165:sc= 0.325 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -7.83! C(o=-9.2!,f=-7.5!) USER MOD Single : A 10 SER OG : rot -24:sc= 0.0478 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0855) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -170:sc= -0.644 USER MOD Single : A 33 HIS : no HD1:sc= -0.0544 X(o=-0.054,f=-0.098) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 40 TYR OH : rot -26:sc= 1.25 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.318 6.362 -6.231 1.00 0.00 N ATOM 98 CA SER A 10 7.018 7.742 -5.866 1.00 0.00 C ATOM 99 C SER A 10 5.568 7.882 -5.413 1.00 0.00 C ATOM 100 O SER A 10 4.813 6.910 -5.407 1.00 0.00 O ATOM 101 CB SER A 10 7.287 8.675 -7.048 1.00 0.00 C ATOM 102 OG SER A 10 6.489 8.325 -8.166 1.00 0.00 O ATOM 0 HA SER A 10 7.668 8.021 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.079 9.705 -6.757 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.341 8.627 -7.321 1.00 0.00 H new ATOM 0 HG SER A 10 6.232 7.381 -8.102 1.00 0.00 H new ATOM 108 N GLU A 11 5.187 9.098 -5.035 1.00 0.00 N ATOM 109 CA GLU A 11 3.828 9.365 -4.580 1.00 0.00 C ATOM 110 C GLU A 11 2.819 8.520 -5.353 1.00 0.00 C ATOM 111 O GLU A 11 1.911 7.927 -4.769 1.00 0.00 O ATOM 112 CB GLU A 11 3.495 10.850 -4.740 1.00 0.00 C ATOM 113 CG GLU A 11 3.942 11.434 -6.069 1.00 0.00 C ATOM 114 CD GLU A 11 3.681 12.925 -6.169 1.00 0.00 C ATOM 115 OE1 GLU A 11 4.110 13.663 -5.257 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.049 13.352 -7.157 1.00 0.00 O ATOM 0 H GLU A 11 5.800 9.913 -5.035 1.00 0.00 H new ATOM 0 HA GLU A 11 3.767 9.098 -3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.418 10.985 -4.637 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.965 11.408 -3.931 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.007 11.246 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.422 10.923 -6.879 1.00 0.00 H new ATOM 123 N LEU A 12 2.984 8.472 -6.671 1.00 0.00 N ATOM 124 CA LEU A 12 2.089 7.700 -7.526 1.00 0.00 C ATOM 125 C LEU A 12 0.661 8.230 -7.437 1.00 0.00 C ATOM 126 O LEU A 12 -0.296 7.457 -7.404 1.00 0.00 O ATOM 127 CB LEU A 12 2.122 6.223 -7.132 1.00 0.00 C ATOM 128 CG LEU A 12 3.415 5.471 -7.455 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.652 4.359 -6.445 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.366 4.909 -8.868 1.00 0.00 C ATOM 0 H LEU A 12 3.729 8.958 -7.170 1.00 0.00 H new ATOM 0 HA LEU A 12 2.432 7.802 -8.555 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.941 6.149 -6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.296 5.716 -7.631 1.00 0.00 H new ATOM 0 HG LEU A 12 4.246 6.173 -7.393 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.576 3.835 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.732 4.786 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.818 3.657 -6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.294 4.377 -9.081 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.525 4.221 -8.957 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.244 5.725 -9.580 1.00 0.00 H new ATOM 142 N GLU A 13 0.527 9.552 -7.401 1.00 0.00 N ATOM 143 CA GLU A 13 -0.785 10.183 -7.318 1.00 0.00 C ATOM 144 C GLU A 13 -1.481 9.822 -6.009 1.00 0.00 C ATOM 145 O GLU A 13 -2.608 9.326 -6.009 1.00 0.00 O ATOM 146 CB GLU A 13 -1.655 9.762 -8.504 1.00 0.00 C ATOM 147 CG GLU A 13 -1.526 10.679 -9.709 1.00 0.00 C ATOM 148 CD GLU A 13 -2.256 10.146 -10.928 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.348 8.909 -11.071 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.734 10.968 -11.738 1.00 0.00 O ATOM 0 H GLU A 13 1.309 10.206 -7.428 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.642 11.263 -7.347 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.386 8.748 -8.799 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.698 9.736 -8.188 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.920 11.663 -9.456 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.471 10.810 -9.950 1.00 0.00 H new ATOM 157 N LEU A 14 -0.801 10.073 -4.896 1.00 0.00 N ATOM 158 CA LEU A 14 -1.353 9.774 -3.579 1.00 0.00 C ATOM 159 C LEU A 14 -2.749 10.367 -3.426 1.00 0.00 C ATOM 160 O LEU A 14 -3.096 11.371 -4.049 1.00 0.00 O ATOM 161 CB LEU A 14 -0.433 10.317 -2.484 1.00 0.00 C ATOM 162 CG LEU A 14 1.021 9.845 -2.534 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.950 10.921 -1.993 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.189 8.551 -1.752 1.00 0.00 C ATOM 0 H LEU A 14 0.133 10.483 -4.879 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.426 8.691 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.443 11.406 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.851 10.040 -1.516 1.00 0.00 H new ATOM 0 HG LEU A 14 1.285 9.654 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.980 10.568 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.851 11.824 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.686 11.144 -0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.230 8.230 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.906 8.715 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.552 7.779 -2.184 1.00 0.00 H new ATOM 176 N PRO A 15 -3.572 9.734 -2.576 1.00 0.00 N ATOM 177 CA PRO A 15 -4.943 10.184 -2.318 1.00 0.00 C ATOM 178 C PRO A 15 -4.987 11.494 -1.540 1.00 0.00 C ATOM 179 O PRO A 15 -4.990 12.576 -2.127 1.00 0.00 O ATOM 180 CB PRO A 15 -5.539 9.046 -1.485 1.00 0.00 C ATOM 181 CG PRO A 15 -4.366 8.404 -0.828 1.00 0.00 C ATOM 182 CD PRO A 15 -3.225 8.532 -1.799 1.00 0.00 C ATOM 0 HA PRO A 15 -5.487 10.385 -3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.248 9.424 -0.748 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.079 8.337 -2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.131 8.895 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.570 7.357 -0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.271 8.647 -1.285 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.139 7.652 -2.437 1.00 0.00 H new ATOM 190 N ALA A 16 -5.022 11.389 -0.216 1.00 0.00 N ATOM 191 CA ALA A 16 -5.063 12.567 0.643 1.00 0.00 C ATOM 192 C ALA A 16 -4.319 12.319 1.951 1.00 0.00 C ATOM 193 O ALA A 16 -4.485 11.277 2.583 1.00 0.00 O ATOM 194 CB ALA A 16 -6.505 12.966 0.921 1.00 0.00 C ATOM 0 H ALA A 16 -5.023 10.501 0.286 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.565 13.384 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.522 13.847 1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.007 13.193 -0.019 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.020 12.144 1.418 1.00 0.00 H new ATOM 200 N GLY A 17 -3.497 13.284 2.351 1.00 0.00 N ATOM 201 CA GLY A 17 -2.739 13.151 3.581 1.00 0.00 C ATOM 202 C GLY A 17 -1.453 12.372 3.388 1.00 0.00 C ATOM 203 O GLY A 17 -1.002 11.672 4.295 1.00 0.00 O ATOM 0 H GLY A 17 -3.342 14.156 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.505 14.142 3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.353 12.652 4.331 1.00 0.00 H new ATOM 207 N TRP A 18 -0.863 12.492 2.205 1.00 0.00 N ATOM 208 CA TRP A 18 0.378 11.792 1.895 1.00 0.00 C ATOM 209 C TRP A 18 1.466 12.773 1.472 1.00 0.00 C ATOM 210 O TRP A 18 1.208 13.711 0.719 1.00 0.00 O ATOM 211 CB TRP A 18 0.145 10.762 0.789 1.00 0.00 C ATOM 212 CG TRP A 18 -0.710 9.609 1.222 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.055 9.470 1.032 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.277 8.435 1.918 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.485 8.280 1.569 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.413 7.627 2.117 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.959 7.988 2.391 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.347 6.398 2.770 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.024 6.769 3.038 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.123 5.985 3.222 1.00 0.00 C ATOM 0 H TRP A 18 -1.224 13.068 1.444 1.00 0.00 H new ATOM 0 HA TRP A 18 0.710 11.277 2.797 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.325 11.254 -0.063 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.108 10.383 0.447 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.688 10.189 0.533 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.446 7.939 1.561 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.848 8.585 2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.230 5.793 2.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.975 6.414 3.408 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.039 5.036 3.731 1.00 0.00 H new ATOM 231 N GLU A 19 2.682 12.550 1.961 1.00 0.00 N ATOM 232 CA GLU A 19 3.808 13.416 1.633 1.00 0.00 C ATOM 233 C GLU A 19 5.077 12.599 1.414 1.00 0.00 C ATOM 234 O GLU A 19 5.514 11.860 2.297 1.00 0.00 O ATOM 235 CB GLU A 19 4.033 14.441 2.746 1.00 0.00 C ATOM 236 CG GLU A 19 4.618 15.755 2.255 1.00 0.00 C ATOM 237 CD GLU A 19 5.127 16.626 3.387 1.00 0.00 C ATOM 238 OE1 GLU A 19 5.496 16.070 4.443 1.00 0.00 O ATOM 239 OE2 GLU A 19 5.157 17.863 3.217 1.00 0.00 O ATOM 0 H GLU A 19 2.912 11.777 2.586 1.00 0.00 H new ATOM 0 HA GLU A 19 3.571 13.942 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.083 14.639 3.243 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.701 14.012 3.493 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.436 15.549 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.858 16.300 1.695 1.00 0.00 H new ATOM 246 N LYS A 20 5.666 12.736 0.231 1.00 0.00 N ATOM 247 CA LYS A 20 6.887 12.013 -0.105 1.00 0.00 C ATOM 248 C LYS A 20 8.116 12.737 0.435 1.00 0.00 C ATOM 249 O LYS A 20 8.478 13.810 -0.049 1.00 0.00 O ATOM 250 CB LYS A 20 7.004 11.848 -1.622 1.00 0.00 C ATOM 251 CG LYS A 20 8.317 11.227 -2.067 1.00 0.00 C ATOM 252 CD LYS A 20 8.380 11.077 -3.577 1.00 0.00 C ATOM 253 CE LYS A 20 9.799 10.804 -4.052 1.00 0.00 C ATOM 254 NZ LYS A 20 9.834 10.371 -5.476 1.00 0.00 N ATOM 0 H LYS A 20 5.317 13.342 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 20 6.836 11.028 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.180 11.228 -1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.895 12.824 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.147 11.847 -1.727 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.436 10.250 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.727 10.262 -3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.005 11.985 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.402 11.704 -3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.249 10.033 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.820 10.342 -5.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.412 9.424 -5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.294 11.044 -6.057 1.00 0.00 H new ATOM 268 N ILE A 21 8.753 12.143 1.438 1.00 0.00 N ATOM 269 CA ILE A 21 9.943 12.731 2.041 1.00 0.00 C ATOM 270 C ILE A 21 11.200 11.972 1.630 1.00 0.00 C ATOM 271 O ILE A 21 11.335 10.781 1.906 1.00 0.00 O ATOM 272 CB ILE A 21 9.846 12.746 3.578 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.890 13.849 4.040 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.223 12.940 4.194 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.431 13.466 3.938 1.00 0.00 C ATOM 0 H ILE A 21 8.465 11.255 1.850 1.00 0.00 H new ATOM 0 HA ILE A 21 10.006 13.757 1.679 1.00 0.00 H new ATOM 0 HB ILE A 21 9.452 11.786 3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.118 14.107 5.074 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.065 14.744 3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.138 12.948 5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.877 12.124 3.888 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.643 13.887 3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.812 14.295 4.282 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.187 13.237 2.901 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.241 12.590 4.558 1.00 0.00 H new ATOM 287 N GLU A 22 12.118 12.672 0.971 1.00 0.00 N ATOM 288 CA GLU A 22 13.365 12.064 0.523 1.00 0.00 C ATOM 289 C GLU A 22 14.498 12.362 1.500 1.00 0.00 C ATOM 290 O GLU A 22 14.861 13.519 1.712 1.00 0.00 O ATOM 291 CB GLU A 22 13.734 12.572 -0.873 1.00 0.00 C ATOM 292 CG GLU A 22 12.625 12.396 -1.897 1.00 0.00 C ATOM 293 CD GLU A 22 12.651 13.463 -2.974 1.00 0.00 C ATOM 294 OE1 GLU A 22 13.759 13.852 -3.398 1.00 0.00 O ATOM 295 OE2 GLU A 22 11.562 13.910 -3.392 1.00 0.00 O ATOM 0 H GLU A 22 12.022 13.660 0.736 1.00 0.00 H new ATOM 0 HA GLU A 22 13.218 10.985 0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.994 13.629 -0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.623 12.045 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.717 11.414 -2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.660 12.420 -1.390 1.00 0.00 H new ATOM 302 N ASP A 23 15.051 11.310 2.094 1.00 0.00 N ATOM 303 CA ASP A 23 16.143 11.458 3.049 1.00 0.00 C ATOM 304 C ASP A 23 17.379 10.693 2.585 1.00 0.00 C ATOM 305 O ASP A 23 17.286 9.621 1.987 1.00 0.00 O ATOM 306 CB ASP A 23 15.711 10.965 4.431 1.00 0.00 C ATOM 307 CG ASP A 23 15.104 12.068 5.275 1.00 0.00 C ATOM 308 OD1 ASP A 23 15.495 13.240 5.091 1.00 0.00 O ATOM 309 OD2 ASP A 23 14.238 11.759 6.120 1.00 0.00 O ATOM 0 H ASP A 23 14.761 10.346 1.931 1.00 0.00 H new ATOM 0 HA ASP A 23 16.396 12.516 3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.986 10.159 4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.573 10.547 4.950 1.00 0.00 H new ATOM 314 N PRO A 24 18.564 11.255 2.866 1.00 0.00 N ATOM 315 CA PRO A 24 19.840 10.642 2.486 1.00 0.00 C ATOM 316 C PRO A 24 20.138 9.380 3.287 1.00 0.00 C ATOM 317 O PRO A 24 20.736 8.433 2.774 1.00 0.00 O ATOM 318 CB PRO A 24 20.866 11.733 2.804 1.00 0.00 C ATOM 319 CG PRO A 24 20.224 12.558 3.866 1.00 0.00 C ATOM 320 CD PRO A 24 18.749 12.531 3.576 1.00 0.00 C ATOM 0 HA PRO A 24 19.845 10.324 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.806 11.304 3.150 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.094 12.331 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.435 12.153 4.856 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.606 13.579 3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.159 12.571 4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.444 13.380 2.963 1.00 0.00 H new ATOM 328 N VAL A 25 19.719 9.372 4.549 1.00 0.00 N ATOM 329 CA VAL A 25 19.940 8.225 5.421 1.00 0.00 C ATOM 330 C VAL A 25 18.672 7.391 5.565 1.00 0.00 C ATOM 331 O VAL A 25 18.712 6.163 5.495 1.00 0.00 O ATOM 332 CB VAL A 25 20.413 8.666 6.819 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.726 7.454 7.683 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.624 9.579 6.708 1.00 0.00 C ATOM 0 H VAL A 25 19.225 10.148 4.990 1.00 0.00 H new ATOM 0 HA VAL A 25 20.718 7.620 4.956 1.00 0.00 H new ATOM 0 HB VAL A 25 19.608 9.225 7.297 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.059 7.785 8.667 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.830 6.842 7.789 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.514 6.865 7.213 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.945 9.881 7.705 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.436 9.048 6.211 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.361 10.464 6.128 1.00 0.00 H new ATOM 344 N TYR A 26 17.546 8.067 5.766 1.00 0.00 N ATOM 345 CA TYR A 26 16.265 7.389 5.922 1.00 0.00 C ATOM 346 C TYR A 26 15.711 6.954 4.568 1.00 0.00 C ATOM 347 O TYR A 26 15.010 5.948 4.466 1.00 0.00 O ATOM 348 CB TYR A 26 15.262 8.305 6.625 1.00 0.00 C ATOM 349 CG TYR A 26 15.694 8.724 8.012 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.693 9.672 8.193 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.102 8.172 9.142 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.092 10.057 9.459 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.494 8.552 10.411 1.00 0.00 C ATOM 354 CZ TYR A 26 16.489 9.495 10.564 1.00 0.00 C ATOM 355 OH TYR A 26 16.882 9.877 11.826 1.00 0.00 O ATOM 0 H TYR A 26 17.495 9.084 5.825 1.00 0.00 H new ATOM 0 HA TYR A 26 16.425 6.500 6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.108 9.196 6.017 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.301 7.795 6.691 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.166 10.116 7.330 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.322 7.434 9.026 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.872 10.794 9.582 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.024 8.113 11.279 1.00 0.00 H new ATOM 0 HH TYR A 26 16.358 9.388 12.494 1.00 0.00 H new ATOM 365 N GLY A 27 16.031 7.721 3.530 1.00 0.00 N ATOM 366 CA GLY A 27 15.558 7.399 2.197 1.00 0.00 C ATOM 367 C GLY A 27 14.228 8.052 1.880 1.00 0.00 C ATOM 368 O GLY A 27 13.800 8.974 2.576 1.00 0.00 O ATOM 0 H GLY A 27 16.609 8.559 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.300 7.718 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.460 6.318 2.101 1.00 0.00 H new ATOM 372 N ILE A 28 13.573 7.576 0.827 1.00 0.00 N ATOM 373 CA ILE A 28 12.283 8.121 0.420 1.00 0.00 C ATOM 374 C ILE A 28 11.135 7.376 1.091 1.00 0.00 C ATOM 375 O ILE A 28 10.935 6.183 0.859 1.00 0.00 O ATOM 376 CB ILE A 28 12.101 8.053 -1.108 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.252 8.772 -1.814 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.765 8.660 -1.509 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.073 8.874 -3.313 1.00 0.00 C ATOM 0 H ILE A 28 13.914 6.814 0.240 1.00 0.00 H new ATOM 0 HA ILE A 28 12.268 9.165 0.734 1.00 0.00 H new ATOM 0 HB ILE A 28 12.110 7.007 -1.414 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.352 9.775 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.183 8.245 -1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.651 8.605 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.956 8.108 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.730 9.703 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.926 9.395 -3.747 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.004 7.874 -3.740 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.160 9.427 -3.534 1.00 0.00 H new ATOM 391 N TYR A 29 10.382 8.087 1.923 1.00 0.00 N ATOM 392 CA TYR A 29 9.253 7.493 2.629 1.00 0.00 C ATOM 393 C TYR A 29 8.054 8.437 2.631 1.00 0.00 C ATOM 394 O TYR A 29 8.209 9.656 2.553 1.00 0.00 O ATOM 395 CB TYR A 29 9.648 7.149 4.066 1.00 0.00 C ATOM 396 CG TYR A 29 10.073 8.349 4.882 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.140 9.105 5.581 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.408 8.726 4.953 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.525 10.202 6.327 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.802 9.822 5.698 1.00 0.00 C ATOM 401 CZ TYR A 29 10.857 10.557 6.382 1.00 0.00 C ATOM 402 OH TYR A 29 11.244 11.648 7.125 1.00 0.00 O ATOM 0 H TYR A 29 10.533 9.075 2.125 1.00 0.00 H new ATOM 0 HA TYR A 29 8.971 6.578 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.805 6.665 4.559 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.464 6.426 4.046 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.096 8.830 5.540 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.151 8.153 4.417 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.787 10.779 6.865 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.844 10.101 5.744 1.00 0.00 H new ATOM 0 HH TYR A 29 12.182 11.859 6.933 1.00 0.00 H new ATOM 412 N TYR A 30 6.859 7.865 2.723 1.00 0.00 N ATOM 413 CA TYR A 30 5.633 8.653 2.734 1.00 0.00 C ATOM 414 C TYR A 30 5.060 8.751 4.144 1.00 0.00 C ATOM 415 O TYR A 30 4.891 7.742 4.830 1.00 0.00 O ATOM 416 CB TYR A 30 4.597 8.036 1.792 1.00 0.00 C ATOM 417 CG TYR A 30 5.188 7.506 0.506 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.681 8.370 -0.464 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.254 6.139 0.261 1.00 0.00 C ATOM 420 CE1 TYR A 30 6.221 7.889 -1.641 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.793 5.650 -0.913 1.00 0.00 C ATOM 422 CZ TYR A 30 6.275 6.528 -1.861 1.00 0.00 C ATOM 423 OH TYR A 30 6.813 6.045 -3.032 1.00 0.00 O ATOM 0 H TYR A 30 6.713 6.858 2.791 1.00 0.00 H new ATOM 0 HA TYR A 30 5.875 9.658 2.390 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.086 7.224 2.309 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.843 8.786 1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.641 9.436 -0.295 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.878 5.448 1.001 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.599 8.575 -2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.837 4.585 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 30 6.998 5.087 -2.937 1.00 0.00 H new ATOM 433 N VAL A 31 4.763 9.974 4.572 1.00 0.00 N ATOM 434 CA VAL A 31 4.207 10.205 5.900 1.00 0.00 C ATOM 435 C VAL A 31 2.725 10.552 5.823 1.00 0.00 C ATOM 436 O VAL A 31 2.304 11.337 4.972 1.00 0.00 O ATOM 437 CB VAL A 31 4.952 11.339 6.630 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.445 12.696 6.166 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.801 11.191 8.136 1.00 0.00 C ATOM 0 H VAL A 31 4.898 10.820 4.018 1.00 0.00 H new ATOM 0 HA VAL A 31 4.331 9.279 6.461 1.00 0.00 H new ATOM 0 HB VAL A 31 6.012 11.271 6.385 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.983 13.485 6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.609 12.798 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.379 12.779 6.379 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.333 12.000 8.636 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.745 11.233 8.402 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.217 10.234 8.451 1.00 0.00 H new ATOM 449 N ASP A 32 1.938 9.964 6.716 1.00 0.00 N ATOM 450 CA ASP A 32 0.501 10.212 6.751 1.00 0.00 C ATOM 451 C ASP A 32 0.151 11.228 7.834 1.00 0.00 C ATOM 452 O ASP A 32 0.264 10.943 9.027 1.00 0.00 O ATOM 453 CB ASP A 32 -0.258 8.907 6.995 1.00 0.00 C ATOM 454 CG ASP A 32 -0.126 7.936 5.838 1.00 0.00 C ATOM 455 OD1 ASP A 32 -0.780 8.160 4.797 1.00 0.00 O ATOM 456 OD2 ASP A 32 0.632 6.953 5.972 1.00 0.00 O ATOM 0 H ASP A 32 2.270 9.312 7.426 1.00 0.00 H new ATOM 0 HA ASP A 32 0.205 10.620 5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.116 8.437 7.905 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.312 9.129 7.161 1.00 0.00 H new ATOM 461 N HIS A 33 -0.272 12.415 7.410 1.00 0.00 N ATOM 462 CA HIS A 33 -0.638 13.474 8.344 1.00 0.00 C ATOM 463 C HIS A 33 -2.058 13.271 8.866 1.00 0.00 C ATOM 464 O HIS A 33 -2.657 14.185 9.434 1.00 0.00 O ATOM 465 CB HIS A 33 -0.520 14.841 7.670 1.00 0.00 C ATOM 466 CG HIS A 33 0.869 15.166 7.215 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.962 15.137 8.055 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.340 15.527 5.998 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.046 15.468 7.375 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.696 15.709 6.124 1.00 0.00 N ATOM 0 H HIS A 33 -0.370 12.667 6.427 1.00 0.00 H new ATOM 0 HA HIS A 33 0.050 13.434 9.189 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.191 14.873 6.812 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.855 15.610 8.366 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.758 15.649 5.096 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.048 15.531 7.774 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.329 15.985 5.374 1.00 0.00 H new ATOM 478 N ILE A 34 -2.590 12.070 8.669 1.00 0.00 N ATOM 479 CA ILE A 34 -3.938 11.749 9.119 1.00 0.00 C ATOM 480 C ILE A 34 -3.918 10.649 10.175 1.00 0.00 C ATOM 481 O ILE A 34 -4.775 10.604 11.056 1.00 0.00 O ATOM 482 CB ILE A 34 -4.833 11.303 7.947 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.844 12.371 6.851 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.246 11.023 8.436 1.00 0.00 C ATOM 485 CD1 ILE A 34 -5.373 13.709 7.318 1.00 0.00 C ATOM 0 H ILE A 34 -2.108 11.303 8.201 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.350 12.660 9.554 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.426 10.383 7.528 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.830 12.502 6.472 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.453 12.019 6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.866 10.709 7.596 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.222 10.232 9.185 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.664 11.928 8.878 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.352 14.418 6.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.398 13.592 7.670 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.751 14.083 8.131 1.00 0.00 H new ATOM 497 N ASN A 35 -2.931 9.764 10.081 1.00 0.00 N ATOM 498 CA ASN A 35 -2.797 8.664 11.029 1.00 0.00 C ATOM 499 C ASN A 35 -1.405 8.650 11.653 1.00 0.00 C ATOM 500 O ASN A 35 -1.105 7.815 12.507 1.00 0.00 O ATOM 501 CB ASN A 35 -3.069 7.328 10.334 1.00 0.00 C ATOM 502 CG ASN A 35 -4.532 6.934 10.393 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.978 6.299 11.349 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.288 7.309 9.367 1.00 0.00 N ATOM 0 H ASN A 35 -2.212 9.787 9.358 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.530 8.810 11.822 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.755 7.393 9.292 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.466 6.549 10.801 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.280 7.072 9.351 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.877 7.834 8.595 1.00 0.00 H new ATOM 511 N ARG A 36 -0.560 9.581 11.222 1.00 0.00 N ATOM 512 CA ARG A 36 0.800 9.676 11.739 1.00 0.00 C ATOM 513 C ARG A 36 1.565 8.378 11.499 1.00 0.00 C ATOM 514 O ARG A 36 2.213 7.849 12.402 1.00 0.00 O ATOM 515 CB ARG A 36 0.779 9.999 13.234 1.00 0.00 C ATOM 516 CG ARG A 36 -0.002 11.258 13.574 1.00 0.00 C ATOM 517 CD ARG A 36 -1.465 10.948 13.848 1.00 0.00 C ATOM 518 NE ARG A 36 -2.172 12.097 14.408 1.00 0.00 N ATOM 519 CZ ARG A 36 -2.093 12.458 15.684 1.00 0.00 C ATOM 520 NH1 ARG A 36 -1.341 11.763 16.527 1.00 0.00 N ATOM 521 NH2 ARG A 36 -2.766 13.515 16.119 1.00 0.00 N ATOM 0 H ARG A 36 -0.793 10.280 10.517 1.00 0.00 H new ATOM 0 HA ARG A 36 1.308 10.481 11.208 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.346 9.156 13.773 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.804 10.111 13.587 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.440 11.737 14.448 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.073 11.968 12.750 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.950 10.640 12.922 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.534 10.108 14.539 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.758 12.653 13.785 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.822 10.950 16.196 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.282 12.042 17.506 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.345 14.052 15.473 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.704 13.791 17.099 1.00 0.00 H new ATOM 535 N LYS A 37 1.484 7.867 10.274 1.00 0.00 N ATOM 536 CA LYS A 37 2.168 6.631 9.914 1.00 0.00 C ATOM 537 C LYS A 37 3.205 6.882 8.824 1.00 0.00 C ATOM 538 O LYS A 37 3.043 7.773 7.989 1.00 0.00 O ATOM 539 CB LYS A 37 1.157 5.584 9.440 1.00 0.00 C ATOM 540 CG LYS A 37 0.346 4.969 10.566 1.00 0.00 C ATOM 541 CD LYS A 37 -0.572 3.871 10.057 1.00 0.00 C ATOM 542 CE LYS A 37 -1.726 3.619 11.016 1.00 0.00 C ATOM 543 NZ LYS A 37 -2.327 2.271 10.818 1.00 0.00 N ATOM 0 H LYS A 37 0.951 8.290 9.514 1.00 0.00 H new ATOM 0 HA LYS A 37 2.681 6.257 10.800 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.477 6.046 8.724 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.687 4.792 8.911 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.019 4.561 11.320 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.247 5.743 11.053 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.965 4.148 9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.002 2.952 9.923 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.372 3.712 12.043 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.491 4.382 10.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.110 2.138 11.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.688 2.191 9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.604 1.541 10.980 1.00 0.00 H new ATOM 557 N THR A 38 4.273 6.089 8.835 1.00 0.00 N ATOM 558 CA THR A 38 5.336 6.224 7.847 1.00 0.00 C ATOM 559 C THR A 38 5.896 4.863 7.452 1.00 0.00 C ATOM 560 O THR A 38 6.450 4.145 8.284 1.00 0.00 O ATOM 561 CB THR A 38 6.484 7.105 8.376 1.00 0.00 C ATOM 562 OG1 THR A 38 6.681 6.867 9.774 1.00 0.00 O ATOM 563 CG2 THR A 38 6.186 8.579 8.145 1.00 0.00 C ATOM 0 H THR A 38 4.424 5.346 9.518 1.00 0.00 H new ATOM 0 HA THR A 38 4.895 6.700 6.971 1.00 0.00 H new ATOM 0 HB THR A 38 7.392 6.844 7.832 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.413 7.430 10.102 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.011 9.181 8.527 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.066 8.763 7.077 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.267 8.850 8.665 1.00 0.00 H new ATOM 571 N GLN A 39 5.747 4.514 6.178 1.00 0.00 N ATOM 572 CA GLN A 39 6.239 3.238 5.673 1.00 0.00 C ATOM 573 C GLN A 39 6.746 3.377 4.242 1.00 0.00 C ATOM 574 O GLN A 39 6.393 4.323 3.537 1.00 0.00 O ATOM 575 CB GLN A 39 5.135 2.182 5.735 1.00 0.00 C ATOM 576 CG GLN A 39 3.898 2.546 4.930 1.00 0.00 C ATOM 577 CD GLN A 39 2.845 1.456 4.951 1.00 0.00 C ATOM 578 OE1 GLN A 39 2.714 0.723 5.931 1.00 0.00 O ATOM 579 NE2 GLN A 39 2.087 1.343 3.866 1.00 0.00 N ATOM 0 H GLN A 39 5.290 5.097 5.477 1.00 0.00 H new ATOM 0 HA GLN A 39 7.070 2.923 6.304 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.530 1.234 5.370 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.849 2.028 6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.470 3.467 5.326 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.187 2.747 3.898 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.230 1.972 3.076 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.362 0.627 3.823 1.00 0.00 H new ATOM 588 N TYR A 40 7.576 2.430 3.819 1.00 0.00 N ATOM 589 CA TYR A 40 8.134 2.449 2.472 1.00 0.00 C ATOM 590 C TYR A 40 7.058 2.155 1.432 1.00 0.00 C ATOM 591 O TYR A 40 6.766 2.986 0.573 1.00 0.00 O ATOM 592 CB TYR A 40 9.267 1.428 2.352 1.00 0.00 C ATOM 593 CG TYR A 40 10.631 1.997 2.673 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.836 2.757 3.818 1.00 0.00 C ATOM 595 CD2 TYR A 40 11.714 1.775 1.831 1.00 0.00 C ATOM 596 CE1 TYR A 40 12.080 3.279 4.115 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.961 2.292 2.121 1.00 0.00 C ATOM 598 CZ TYR A 40 13.140 3.044 3.264 1.00 0.00 C ATOM 599 OH TYR A 40 14.381 3.561 3.556 1.00 0.00 O ATOM 0 H TYR A 40 7.877 1.640 4.389 1.00 0.00 H new ATOM 0 HA TYR A 40 8.531 3.447 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 40 9.064 0.592 3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.279 1.028 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 40 10.009 2.943 4.487 1.00 0.00 H new ATOM 0 HD2 TYR A 40 11.578 1.188 0.935 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.222 3.868 5.009 1.00 0.00 H new ATOM 0 HE2 TYR A 40 13.792 2.109 1.456 1.00 0.00 H new ATOM 0 HH TYR A 40 14.279 4.365 4.106 1.00 0.00 H new ATOM 609 N GLU A 41 6.470 0.965 1.518 1.00 0.00 N ATOM 610 CA GLU A 41 5.426 0.560 0.584 1.00 0.00 C ATOM 611 C GLU A 41 4.479 1.721 0.290 1.00 0.00 C ATOM 612 O GLU A 41 3.975 2.371 1.205 1.00 0.00 O ATOM 613 CB GLU A 41 4.639 -0.625 1.147 1.00 0.00 C ATOM 614 CG GLU A 41 3.806 -1.352 0.106 1.00 0.00 C ATOM 615 CD GLU A 41 4.556 -2.499 -0.544 1.00 0.00 C ATOM 616 OE1 GLU A 41 4.668 -3.569 0.088 1.00 0.00 O ATOM 617 OE2 GLU A 41 5.031 -2.324 -1.686 1.00 0.00 O ATOM 0 H GLU A 41 6.699 0.266 2.224 1.00 0.00 H new ATOM 0 HA GLU A 41 5.904 0.259 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.336 -1.330 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.983 -0.270 1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.899 -1.735 0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.494 -0.645 -0.663 1.00 0.00 H new ATOM 624 N ASN A 42 4.244 1.974 -0.993 1.00 0.00 N ATOM 625 CA ASN A 42 3.359 3.057 -1.408 1.00 0.00 C ATOM 626 C ASN A 42 1.899 2.691 -1.159 1.00 0.00 C ATOM 627 O ASN A 42 1.472 1.556 -1.371 1.00 0.00 O ATOM 628 CB ASN A 42 3.571 3.377 -2.890 1.00 0.00 C ATOM 629 CG ASN A 42 3.198 4.806 -3.231 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.921 5.033 -3.515 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 4.049 5.696 -3.240 1.00 0.00 N flip ATOM 0 H ASN A 42 4.653 1.445 -1.763 1.00 0.00 H new ATOM 0 HA ASN A 42 3.601 3.939 -0.815 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.615 3.205 -3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.975 2.694 -3.495 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.019 5.476 -3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.784 6.653 -3.472 1.00 0.00 H new ATOM 638 N PRO A 43 1.113 3.676 -0.700 1.00 0.00 N ATOM 639 CA PRO A 43 -0.312 3.483 -0.413 1.00 0.00 C ATOM 640 C PRO A 43 -1.136 3.283 -1.680 1.00 0.00 C ATOM 641 O PRO A 43 -1.951 2.364 -1.764 1.00 0.00 O ATOM 642 CB PRO A 43 -0.713 4.785 0.285 1.00 0.00 C ATOM 643 CG PRO A 43 0.264 5.796 -0.208 1.00 0.00 C ATOM 644 CD PRO A 43 1.554 5.054 -0.426 1.00 0.00 C ATOM 0 HA PRO A 43 -0.490 2.590 0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.736 5.069 0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.665 4.684 1.369 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.083 6.255 -1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.394 6.599 0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.120 5.468 -1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.199 5.103 0.452 1.00 0.00 H new ATOM 652 N VAL A 44 -0.919 4.150 -2.665 1.00 0.00 N ATOM 653 CA VAL A 44 -1.641 4.067 -3.929 1.00 0.00 C ATOM 654 C VAL A 44 -1.614 2.648 -4.486 1.00 0.00 C ATOM 655 O VAL A 44 -2.618 2.150 -4.996 1.00 0.00 O ATOM 656 CB VAL A 44 -1.051 5.030 -4.977 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.727 4.832 -6.325 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.185 6.471 -4.510 1.00 0.00 C ATOM 0 H VAL A 44 -0.249 4.917 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.672 4.353 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 44 0.010 4.807 -5.094 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.297 5.521 -7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.574 3.807 -6.662 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.795 5.026 -6.228 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.763 7.138 -5.262 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.238 6.709 -4.363 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.649 6.600 -3.569 1.00 0.00 H new ATOM 668 N LEU A 45 -0.458 2.001 -4.385 1.00 0.00 N ATOM 669 CA LEU A 45 -0.298 0.638 -4.878 1.00 0.00 C ATOM 670 C LEU A 45 -1.050 -0.352 -3.994 1.00 0.00 C ATOM 671 O LEU A 45 -1.764 -1.223 -4.491 1.00 0.00 O ATOM 672 CB LEU A 45 1.184 0.265 -4.935 1.00 0.00 C ATOM 673 CG LEU A 45 2.094 1.243 -5.679 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.556 0.923 -5.409 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.806 1.207 -7.173 1.00 0.00 C ATOM 0 H LEU A 45 0.383 2.399 -3.966 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.716 0.590 -5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.552 0.163 -3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.274 -0.714 -5.406 1.00 0.00 H new ATOM 0 HG LEU A 45 1.890 2.249 -5.313 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.188 1.629 -5.947 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.754 1.000 -4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.775 -0.090 -5.747 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.462 1.909 -7.687 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.982 0.201 -7.553 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.767 1.485 -7.350 1.00 0.00 H new ATOM 687 N GLU A 46 -0.885 -0.211 -2.683 1.00 0.00 N ATOM 688 CA GLU A 46 -1.550 -1.092 -1.731 1.00 0.00 C ATOM 689 C GLU A 46 -3.064 -1.055 -1.919 1.00 0.00 C ATOM 690 O GLU A 46 -3.676 -2.049 -2.307 1.00 0.00 O ATOM 691 CB GLU A 46 -1.193 -0.693 -0.297 1.00 0.00 C ATOM 692 CG GLU A 46 -2.206 -1.160 0.735 1.00 0.00 C ATOM 693 CD GLU A 46 -1.578 -1.432 2.087 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.048 -0.480 2.697 1.00 0.00 O ATOM 695 OE2 GLU A 46 -1.616 -2.597 2.536 1.00 0.00 O ATOM 0 H GLU A 46 -0.297 0.505 -2.256 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.204 -2.109 -1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.216 -1.105 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.105 0.392 -0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.982 -0.403 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.693 -2.066 0.376 1.00 0.00 H new ATOM 702 N ALA A 47 -3.660 0.100 -1.640 1.00 0.00 N ATOM 703 CA ALA A 47 -5.101 0.269 -1.780 1.00 0.00 C ATOM 704 C ALA A 47 -5.587 -0.255 -3.128 1.00 0.00 C ATOM 705 O ALA A 47 -6.468 -1.112 -3.192 1.00 0.00 O ATOM 706 CB ALA A 47 -5.480 1.733 -1.613 1.00 0.00 C ATOM 0 H ALA A 47 -3.167 0.932 -1.316 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.588 -0.312 -0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.559 1.844 -1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.176 2.077 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.977 2.328 -2.375 1.00 0.00 H new ATOM 712 N LYS A 48 -5.008 0.267 -4.203 1.00 0.00 N ATOM 713 CA LYS A 48 -5.380 -0.147 -5.551 1.00 0.00 C ATOM 714 C LYS A 48 -5.118 -1.636 -5.755 1.00 0.00 C ATOM 715 O LYS A 48 -5.640 -2.246 -6.688 1.00 0.00 O ATOM 716 CB LYS A 48 -4.604 0.666 -6.590 1.00 0.00 C ATOM 717 CG LYS A 48 -3.284 0.032 -6.995 1.00 0.00 C ATOM 718 CD LYS A 48 -2.565 0.865 -8.043 1.00 0.00 C ATOM 719 CE LYS A 48 -3.384 0.986 -9.318 1.00 0.00 C ATOM 720 NZ LYS A 48 -2.553 1.425 -10.472 1.00 0.00 N ATOM 0 H LYS A 48 -4.278 0.979 -4.167 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.447 0.037 -5.679 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.224 0.793 -7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.412 1.662 -6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.648 -0.078 -6.117 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.465 -0.969 -7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.363 1.859 -7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.600 0.411 -8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.844 0.025 -9.547 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.195 1.698 -9.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.148 1.495 -11.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.134 2.354 -10.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.795 0.733 -10.637 1.00 0.00 H new ATOM 734 N ARG A 49 -4.307 -2.215 -4.875 1.00 0.00 N ATOM 735 CA ARG A 49 -3.976 -3.632 -4.959 1.00 0.00 C ATOM 736 C ARG A 49 -4.965 -4.470 -4.154 1.00 0.00 C ATOM 737 O ARG A 49 -5.280 -5.602 -4.522 1.00 0.00 O ATOM 738 CB ARG A 49 -2.553 -3.876 -4.452 1.00 0.00 C ATOM 739 CG ARG A 49 -2.153 -5.342 -4.444 1.00 0.00 C ATOM 740 CD ARG A 49 -0.648 -5.508 -4.304 1.00 0.00 C ATOM 741 NE ARG A 49 -0.219 -6.875 -4.585 1.00 0.00 N ATOM 742 CZ ARG A 49 1.048 -7.273 -4.539 1.00 0.00 C ATOM 743 NH1 ARG A 49 2.005 -6.412 -4.223 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.359 -8.534 -4.808 1.00 0.00 N ATOM 0 H ARG A 49 -3.867 -1.724 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.038 -3.933 -6.005 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.853 -3.321 -5.077 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.463 -3.478 -3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.654 -5.853 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.488 -5.817 -5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.143 -4.823 -4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.346 -5.234 -3.293 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.931 -7.563 -4.830 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.770 -5.442 -4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.977 -6.720 -4.188 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.625 -9.200 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.332 -8.838 -4.772 1.00 0.00 H new ATOM 758 N LYS A 50 -5.451 -3.907 -3.053 1.00 0.00 N ATOM 759 CA LYS A 50 -6.404 -4.600 -2.195 1.00 0.00 C ATOM 760 C LYS A 50 -7.835 -4.200 -2.538 1.00 0.00 C ATOM 761 O LYS A 50 -8.792 -4.826 -2.082 1.00 0.00 O ATOM 762 CB LYS A 50 -6.116 -4.291 -0.724 1.00 0.00 C ATOM 763 CG LYS A 50 -6.139 -2.808 -0.397 1.00 0.00 C ATOM 764 CD LYS A 50 -5.674 -2.543 1.025 1.00 0.00 C ATOM 765 CE LYS A 50 -6.764 -2.863 2.036 1.00 0.00 C ATOM 766 NZ LYS A 50 -7.624 -1.681 2.318 1.00 0.00 N ATOM 0 H LYS A 50 -5.200 -2.971 -2.734 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.294 -5.671 -2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.852 -4.803 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.139 -4.697 -0.461 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.499 -2.270 -1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.150 -2.421 -0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.790 -3.145 1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.380 -1.498 1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.381 -3.679 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.308 -3.210 2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.354 -1.941 3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.040 -0.911 2.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.079 -1.365 1.438 1.00 0.00 H new