USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 251 HIS :FLIP no HE2:sc= -0.0619 F(o=-2,f=-1.3) USER MOD Set 1.2: B 227 TYR OH : rot 180:sc= -1.26 USER MOD Set 2.1: A 238 GLN : amide:sc= -1.9! C(o=-1.4!,f=-1.9!) USER MOD Set 2.2: A 248 TYR OH : rot -64:sc= 0.459 USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 241 THR OG1 : rot 62:sc= 1.24 USER MOD Single : A 242 GLN : amide:sc= 0.141 K(o=0.14,f=-0.74) USER MOD Single : A 247 TYR OH : rot 90:sc= -2.39! USER MOD Single : A 250 ASN : amide:sc= -7.75! C(o=-7.8!,f=-17!) USER MOD Single : A 252 LYS NZ :NH3+ -176:sc= 1.28 (180deg=1.18) USER MOD Single : A 253 ASN :FLIP amide:sc= -0.871 F(o=-1.7!,f=-0.87) USER MOD Single : A 254 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 255 THR OG1 : rot 180:sc= -0.598 USER MOD Single : A 256 THR OG1 : rot -119:sc= -0.446 USER MOD Single : A 257 SER OG : rot 180:sc= 0 USER MOD Single : B 222 THR OG1 : rot -20:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 8 N PRO A 231 8.367 6.285 6.896 1.00 15.00 N ATOM 9 CA PRO A 231 7.941 7.575 6.395 1.00 15.00 C ATOM 10 C PRO A 231 7.597 7.476 4.919 1.00 15.00 C ATOM 11 O PRO A 231 8.484 7.256 4.088 1.00 15.00 O ATOM 12 CB PRO A 231 9.211 8.415 6.596 1.00 15.00 C ATOM 13 CG PRO A 231 10.347 7.419 6.663 1.00 15.00 C ATOM 14 CD PRO A 231 9.738 6.048 6.470 1.00 15.00 C ATOM 0 HA PRO A 231 7.056 7.980 6.885 1.00 15.00 H new ATOM 0 HB2 PRO A 231 9.352 9.116 5.774 1.00 15.00 H new ATOM 0 HB3 PRO A 231 9.151 9.004 7.511 1.00 15.00 H new ATOM 0 HG2 PRO A 231 11.088 7.625 5.891 1.00 15.00 H new ATOM 0 HG3 PRO A 231 10.861 7.482 7.622 1.00 15.00 H new ATOM 0 HD2 PRO A 231 9.795 5.715 5.434 1.00 15.00 H new ATOM 0 HD3 PRO A 231 10.232 5.289 7.077 1.00 15.00 H new ATOM 22 N LEU A 232 6.327 7.575 4.564 1.00 15.00 N ATOM 23 CA LEU A 232 5.982 7.270 3.193 1.00 15.00 C ATOM 24 C LEU A 232 6.330 8.435 2.295 1.00 15.00 C ATOM 25 O LEU A 232 6.407 9.574 2.749 1.00 15.00 O ATOM 26 CB LEU A 232 4.517 6.866 2.970 1.00 15.00 C ATOM 27 CG LEU A 232 4.013 5.642 3.748 1.00 15.00 C ATOM 28 CD1 LEU A 232 5.127 4.945 4.522 1.00 15.00 C ATOM 29 CD2 LEU A 232 2.901 6.025 4.691 1.00 15.00 C ATOM 0 H LEU A 232 5.556 7.850 5.172 1.00 15.00 H new ATOM 0 HA LEU A 232 6.575 6.392 2.938 1.00 15.00 H new ATOM 0 HB2 LEU A 232 3.886 7.717 3.228 1.00 15.00 H new ATOM 0 HB3 LEU A 232 4.375 6.675 1.906 1.00 15.00 H new ATOM 0 HG LEU A 232 3.633 4.939 3.007 1.00 15.00 H new ATOM 0 HD11 LEU A 232 4.718 4.086 5.055 1.00 15.00 H new ATOM 0 HD12 LEU A 232 5.897 4.608 3.828 1.00 15.00 H new ATOM 0 HD13 LEU A 232 5.564 5.642 5.238 1.00 15.00 H new ATOM 0 HD21 LEU A 232 2.561 5.141 5.231 1.00 15.00 H new ATOM 0 HD22 LEU A 232 3.266 6.766 5.402 1.00 15.00 H new ATOM 0 HD23 LEU A 232 2.071 6.445 4.123 1.00 15.00 H new ATOM 41 N PRO A 233 6.501 8.173 0.996 1.00 15.00 N ATOM 42 CA PRO A 233 6.959 9.187 0.053 1.00 15.00 C ATOM 43 C PRO A 233 5.993 10.365 -0.022 1.00 15.00 C ATOM 44 O PRO A 233 6.396 11.527 -0.012 1.00 15.00 O ATOM 45 CB PRO A 233 6.989 8.433 -1.272 1.00 15.00 C ATOM 46 CG PRO A 233 7.082 6.981 -0.896 1.00 15.00 C ATOM 47 CD PRO A 233 6.240 6.880 0.328 1.00 15.00 C ATOM 0 HA PRO A 233 7.919 9.619 0.334 1.00 15.00 H new ATOM 0 HB2 PRO A 233 6.092 8.631 -1.859 1.00 15.00 H new ATOM 0 HB3 PRO A 233 7.841 8.738 -1.880 1.00 15.00 H new ATOM 0 HG2 PRO A 233 6.710 6.336 -1.692 1.00 15.00 H new ATOM 0 HG3 PRO A 233 8.112 6.683 -0.700 1.00 15.00 H new ATOM 0 HD2 PRO A 233 5.185 6.752 0.087 1.00 15.00 H new ATOM 0 HD3 PRO A 233 6.529 6.034 0.952 1.00 15.00 H new ATOM 55 N ASP A 234 4.715 10.042 -0.111 1.00 15.00 N ATOM 56 CA ASP A 234 3.653 11.040 -0.123 1.00 15.00 C ATOM 57 C ASP A 234 2.852 10.985 1.164 1.00 15.00 C ATOM 58 O ASP A 234 2.007 11.840 1.418 1.00 15.00 O ATOM 59 CB ASP A 234 2.729 10.836 -1.323 1.00 15.00 C ATOM 60 CG ASP A 234 3.384 11.241 -2.622 1.00 15.00 C ATOM 61 OD1 ASP A 234 4.133 10.424 -3.191 1.00 15.00 O1- ATOM 62 OD2 ASP A 234 3.161 12.387 -3.064 1.00 15.00 O ATOM 0 H ASP A 234 4.381 9.081 -0.177 1.00 15.00 H new ATOM 0 HA ASP A 234 4.118 12.023 -0.205 1.00 15.00 H new ATOM 0 HB2 ASP A 234 2.434 9.788 -1.378 1.00 15.00 H new ATOM 0 HB3 ASP A 234 1.818 11.417 -1.181 1.00 15.00 H new ATOM 67 N GLY A 235 3.103 9.956 1.957 1.00 15.00 N ATOM 68 CA GLY A 235 2.287 9.700 3.123 1.00 15.00 C ATOM 69 C GLY A 235 1.124 8.797 2.784 1.00 15.00 C ATOM 70 O GLY A 235 -0.019 9.069 3.144 1.00 15.00 O ATOM 0 H GLY A 235 3.862 9.290 1.812 1.00 15.00 H new ATOM 0 HA2 GLY A 235 2.894 9.239 3.902 1.00 15.00 H new ATOM 0 HA3 GLY A 235 1.915 10.643 3.525 1.00 15.00 H new ATOM 74 N TRP A 236 1.427 7.712 2.084 1.00 15.00 N ATOM 75 CA TRP A 236 0.405 6.799 1.615 1.00 15.00 C ATOM 76 C TRP A 236 0.494 5.453 2.296 1.00 15.00 C ATOM 77 O TRP A 236 1.577 4.953 2.530 1.00 15.00 O ATOM 78 CB TRP A 236 0.452 6.656 0.111 1.00 15.00 C ATOM 79 CG TRP A 236 1.793 6.464 -0.565 1.00 15.00 C ATOM 80 CD1 TRP A 236 2.858 7.333 -0.680 1.00 15.00 C ATOM 81 CD2 TRP A 236 2.162 5.318 -1.337 1.00 15.00 C ATOM 82 NE1 TRP A 236 3.761 6.815 -1.540 1.00 15.00 N ATOM 83 CE2 TRP A 236 3.388 5.582 -1.925 1.00 15.00 C ATOM 84 CE3 TRP A 236 1.577 4.107 -1.605 1.00 15.00 C ATOM 85 CZ2 TRP A 236 4.028 4.678 -2.766 1.00 15.00 C ATOM 86 CZ3 TRP A 236 2.239 3.227 -2.444 1.00 15.00 C ATOM 87 CH2 TRP A 236 3.435 3.508 -3.005 1.00 15.00 C ATOM 0 H TRP A 236 2.378 7.446 1.830 1.00 15.00 H new ATOM 0 HA TRP A 236 -0.560 7.230 1.883 1.00 15.00 H new ATOM 0 HB2 TRP A 236 -0.177 5.808 -0.159 1.00 15.00 H new ATOM 0 HB3 TRP A 236 -0.009 7.545 -0.319 1.00 15.00 H new ATOM 0 HD1 TRP A 236 2.954 8.277 -0.164 1.00 15.00 H new ATOM 0 HE1 TRP A 236 4.607 7.292 -1.853 1.00 15.00 H new ATOM 0 HE3 TRP A 236 0.623 3.846 -1.172 1.00 15.00 H new ATOM 0 HZ2 TRP A 236 4.981 4.918 -3.214 1.00 15.00 H new ATOM 0 HZ3 TRP A 236 1.779 2.274 -2.659 1.00 15.00 H new ATOM 0 HH2 TRP A 236 3.912 2.784 -3.648 1.00 15.00 H new ATOM 98 N GLU A 237 -0.630 4.778 2.445 1.00 15.00 N ATOM 99 CA GLU A 237 -0.817 3.925 3.601 1.00 15.00 C ATOM 100 C GLU A 237 -0.311 2.532 3.374 1.00 15.00 C ATOM 101 O GLU A 237 -0.551 1.878 2.357 1.00 15.00 O ATOM 102 CB GLU A 237 -2.293 3.898 3.996 1.00 15.00 C ATOM 103 CG GLU A 237 -2.674 2.911 5.099 1.00 15.00 C ATOM 104 CD GLU A 237 -2.064 3.279 6.441 1.00 15.00 C ATOM 105 OE1 GLU A 237 -0.822 3.270 6.568 1.00 15.00 O1- ATOM 106 OE2 GLU A 237 -2.829 3.618 7.365 1.00 15.00 O ATOM 0 H GLU A 237 -1.414 4.802 1.793 1.00 15.00 H new ATOM 0 HA GLU A 237 -0.228 4.347 4.416 1.00 15.00 H new ATOM 0 HB2 GLU A 237 -2.581 4.899 4.316 1.00 15.00 H new ATOM 0 HB3 GLU A 237 -2.882 3.666 3.109 1.00 15.00 H new ATOM 0 HG2 GLU A 237 -3.759 2.877 5.193 1.00 15.00 H new ATOM 0 HG3 GLU A 237 -2.347 1.910 4.816 1.00 15.00 H new ATOM 113 N GLN A 238 0.389 2.124 4.400 1.00 15.00 N ATOM 114 CA GLN A 238 1.117 0.881 4.444 1.00 15.00 C ATOM 115 C GLN A 238 0.494 -0.017 5.491 1.00 15.00 C ATOM 116 O GLN A 238 0.646 0.201 6.696 1.00 15.00 O ATOM 117 CB GLN A 238 2.592 1.140 4.765 1.00 15.00 C ATOM 118 CG GLN A 238 3.353 -0.095 5.203 1.00 15.00 C ATOM 119 CD GLN A 238 4.082 0.115 6.518 1.00 15.00 C ATOM 120 OE1 GLN A 238 5.246 0.510 6.547 1.00 15.00 O ATOM 121 NE2 GLN A 238 3.391 -0.134 7.619 1.00 15.00 N ATOM 0 H GLN A 238 0.471 2.667 5.259 1.00 15.00 H new ATOM 0 HA GLN A 238 1.065 0.392 3.471 1.00 15.00 H new ATOM 0 HB2 GLN A 238 3.077 1.560 3.884 1.00 15.00 H new ATOM 0 HB3 GLN A 238 2.656 1.892 5.552 1.00 15.00 H new ATOM 0 HG2 GLN A 238 2.660 -0.930 5.304 1.00 15.00 H new ATOM 0 HG3 GLN A 238 4.072 -0.369 4.431 1.00 15.00 H new ATOM 0 HE21 GLN A 238 2.427 -0.461 7.553 1.00 15.00 H new ATOM 0 HE22 GLN A 238 3.823 0.001 8.533 1.00 15.00 H new ATOM 130 N ALA A 239 -0.228 -1.001 5.030 1.00 15.00 N ATOM 131 CA ALA A 239 -0.981 -1.859 5.911 1.00 15.00 C ATOM 132 C ALA A 239 -0.665 -3.311 5.626 1.00 15.00 C ATOM 133 O ALA A 239 -0.322 -3.668 4.498 1.00 15.00 O ATOM 134 CB ALA A 239 -2.464 -1.587 5.756 1.00 15.00 C ATOM 0 H ALA A 239 -0.313 -1.232 4.040 1.00 15.00 H new ATOM 0 HA ALA A 239 -0.698 -1.647 6.942 1.00 15.00 H new ATOM 0 HB1 ALA A 239 -3.025 -2.239 6.425 1.00 15.00 H new ATOM 0 HB2 ALA A 239 -2.671 -0.546 6.006 1.00 15.00 H new ATOM 0 HB3 ALA A 239 -2.763 -1.779 4.726 1.00 15.00 H new ATOM 140 N MET A 240 -0.756 -4.139 6.647 1.00 15.00 N ATOM 141 CA MET A 240 -0.513 -5.552 6.475 1.00 15.00 C ATOM 142 C MET A 240 -1.815 -6.230 6.122 1.00 15.00 C ATOM 143 O MET A 240 -2.752 -6.261 6.915 1.00 15.00 O ATOM 144 CB MET A 240 0.090 -6.175 7.735 1.00 15.00 C ATOM 145 CG MET A 240 1.465 -5.630 8.083 1.00 15.00 C ATOM 146 SD MET A 240 2.232 -6.507 9.458 1.00 15.00 S ATOM 147 CE MET A 240 3.764 -5.594 9.622 1.00 15.00 C ATOM 0 H MET A 240 -0.995 -3.858 7.598 1.00 15.00 H new ATOM 0 HA MET A 240 0.209 -5.691 5.670 1.00 15.00 H new ATOM 0 HB2 MET A 240 -0.584 -6.002 8.574 1.00 15.00 H new ATOM 0 HB3 MET A 240 0.159 -7.254 7.599 1.00 15.00 H new ATOM 0 HG2 MET A 240 2.111 -5.699 7.208 1.00 15.00 H new ATOM 0 HG3 MET A 240 1.380 -4.573 8.334 1.00 15.00 H new ATOM 0 HE1 MET A 240 4.354 -6.016 10.435 1.00 15.00 H new ATOM 0 HE2 MET A 240 4.328 -5.660 8.692 1.00 15.00 H new ATOM 0 HE3 MET A 240 3.543 -4.549 9.839 1.00 15.00 H new ATOM 157 N THR A 241 -1.858 -6.766 4.923 1.00 15.00 N ATOM 158 CA THR A 241 -3.062 -7.346 4.393 1.00 15.00 C ATOM 159 C THR A 241 -3.107 -8.818 4.776 1.00 15.00 C ATOM 160 O THR A 241 -2.060 -9.446 4.933 1.00 15.00 O ATOM 161 CB THR A 241 -3.127 -7.172 2.854 1.00 15.00 C ATOM 162 OG1 THR A 241 -4.474 -7.329 2.407 1.00 15.00 O ATOM 163 CG2 THR A 241 -2.220 -8.170 2.133 1.00 15.00 C ATOM 0 H THR A 241 -1.058 -6.810 4.292 1.00 15.00 H new ATOM 0 HA THR A 241 -3.928 -6.835 4.814 1.00 15.00 H new ATOM 0 HB THR A 241 -2.774 -6.169 2.615 1.00 15.00 H new ATOM 0 HG1 THR A 241 -5.035 -6.634 2.809 1.00 15.00 H new ATOM 0 HG21 THR A 241 -2.293 -8.016 1.056 1.00 15.00 H new ATOM 0 HG22 THR A 241 -1.188 -8.020 2.452 1.00 15.00 H new ATOM 0 HG23 THR A 241 -2.531 -9.186 2.376 1.00 15.00 H new ATOM 171 N GLN A 242 -4.316 -9.342 4.935 1.00 15.00 N ATOM 172 CA GLN A 242 -4.542 -10.678 5.489 1.00 15.00 C ATOM 173 C GLN A 242 -3.875 -11.767 4.653 1.00 15.00 C ATOM 174 O GLN A 242 -3.573 -12.851 5.152 1.00 15.00 O ATOM 175 CB GLN A 242 -6.040 -10.947 5.572 1.00 15.00 C ATOM 176 CG GLN A 242 -6.825 -9.840 6.264 1.00 15.00 C ATOM 177 CD GLN A 242 -6.277 -9.481 7.635 1.00 15.00 C ATOM 178 OE1 GLN A 242 -5.714 -10.320 8.336 1.00 15.00 O ATOM 179 NE2 GLN A 242 -6.436 -8.224 8.019 1.00 15.00 N ATOM 0 H GLN A 242 -5.174 -8.852 4.683 1.00 15.00 H new ATOM 0 HA GLN A 242 -4.096 -10.704 6.483 1.00 15.00 H new ATOM 0 HB2 GLN A 242 -6.432 -11.082 4.564 1.00 15.00 H new ATOM 0 HB3 GLN A 242 -6.203 -11.883 6.106 1.00 15.00 H new ATOM 0 HG2 GLN A 242 -6.818 -8.951 5.634 1.00 15.00 H new ATOM 0 HG3 GLN A 242 -7.865 -10.151 6.366 1.00 15.00 H new ATOM 0 HE21 GLN A 242 -6.909 -7.560 7.407 1.00 15.00 H new ATOM 0 HE22 GLN A 242 -6.085 -7.920 8.927 1.00 15.00 H new ATOM 188 N ASP A 243 -3.701 -11.487 3.372 1.00 15.00 N ATOM 189 CA ASP A 243 -2.948 -12.366 2.468 1.00 15.00 C ATOM 190 C ASP A 243 -1.493 -12.501 2.930 1.00 15.00 C ATOM 191 O ASP A 243 -0.759 -13.397 2.509 1.00 15.00 O ATOM 192 CB ASP A 243 -2.976 -11.793 1.063 1.00 15.00 C ATOM 193 CG ASP A 243 -2.765 -12.850 -0.009 1.00 15.00 C ATOM 194 OD1 ASP A 243 -3.243 -13.992 0.176 1.00 15.00 O ATOM 195 OD2 ASP A 243 -2.161 -12.541 -1.056 1.00 15.00 O1- ATOM 0 H ASP A 243 -4.073 -10.650 2.923 1.00 15.00 H new ATOM 0 HA ASP A 243 -3.412 -13.352 2.478 1.00 15.00 H new ATOM 0 HB2 ASP A 243 -3.933 -11.299 0.896 1.00 15.00 H new ATOM 0 HB3 ASP A 243 -2.203 -11.030 0.971 1.00 15.00 H new ATOM 200 N GLY A 244 -1.115 -11.594 3.808 1.00 15.00 N ATOM 201 CA GLY A 244 0.190 -11.603 4.445 1.00 15.00 C ATOM 202 C GLY A 244 1.237 -10.810 3.689 1.00 15.00 C ATOM 203 O GLY A 244 2.372 -11.256 3.531 1.00 15.00 O ATOM 0 H GLY A 244 -1.711 -10.821 4.104 1.00 15.00 H new ATOM 0 HA2 GLY A 244 0.096 -11.198 5.453 1.00 15.00 H new ATOM 0 HA3 GLY A 244 0.529 -12.634 4.546 1.00 15.00 H new ATOM 207 N GLU A 245 0.860 -9.610 3.258 1.00 15.00 N ATOM 208 CA GLU A 245 1.801 -8.676 2.631 1.00 15.00 C ATOM 209 C GLU A 245 1.599 -7.274 3.187 1.00 15.00 C ATOM 210 O GLU A 245 0.471 -6.839 3.393 1.00 15.00 O ATOM 211 CB GLU A 245 1.630 -8.605 1.110 1.00 15.00 C ATOM 212 CG GLU A 245 2.298 -9.721 0.314 1.00 15.00 C ATOM 213 CD GLU A 245 1.668 -11.084 0.501 1.00 15.00 C ATOM 214 OE1 GLU A 245 0.451 -11.215 0.293 1.00 15.00 O1- ATOM 215 OE2 GLU A 245 2.405 -12.041 0.831 1.00 15.00 O ATOM 0 H GLU A 245 -0.094 -9.257 3.330 1.00 15.00 H new ATOM 0 HA GLU A 245 2.800 -9.049 2.856 1.00 15.00 H new ATOM 0 HB2 GLU A 245 0.564 -8.610 0.883 1.00 15.00 H new ATOM 0 HB3 GLU A 245 2.025 -7.650 0.763 1.00 15.00 H new ATOM 0 HG2 GLU A 245 2.270 -9.463 -0.745 1.00 15.00 H new ATOM 0 HG3 GLU A 245 3.348 -9.777 0.600 1.00 15.00 H new ATOM 222 N ILE A 246 2.689 -6.560 3.394 1.00 15.00 N ATOM 223 CA ILE A 246 2.626 -5.178 3.848 1.00 15.00 C ATOM 224 C ILE A 246 2.635 -4.226 2.636 1.00 15.00 C ATOM 225 O ILE A 246 3.676 -3.972 2.039 1.00 15.00 O ATOM 226 CB ILE A 246 3.785 -4.887 4.837 1.00 15.00 C ATOM 227 CG1 ILE A 246 3.795 -3.426 5.280 1.00 15.00 C ATOM 228 CG2 ILE A 246 5.132 -5.277 4.242 1.00 15.00 C ATOM 229 CD1 ILE A 246 4.843 -3.137 6.333 1.00 15.00 C ATOM 0 H ILE A 246 3.635 -6.914 3.255 1.00 15.00 H new ATOM 0 HA ILE A 246 1.694 -5.010 4.387 1.00 15.00 H new ATOM 0 HB ILE A 246 3.613 -5.502 5.721 1.00 15.00 H new ATOM 0 HG12 ILE A 246 3.973 -2.790 4.413 1.00 15.00 H new ATOM 0 HG13 ILE A 246 2.812 -3.163 5.671 1.00 15.00 H new ATOM 0 HG21 ILE A 246 5.923 -5.061 4.960 1.00 15.00 H new ATOM 0 HG22 ILE A 246 5.133 -6.342 4.011 1.00 15.00 H new ATOM 0 HG23 ILE A 246 5.305 -4.708 3.329 1.00 15.00 H new ATOM 0 HD11 ILE A 246 4.802 -2.083 6.608 1.00 15.00 H new ATOM 0 HD12 ILE A 246 4.652 -3.749 7.214 1.00 15.00 H new ATOM 0 HD13 ILE A 246 5.831 -3.370 5.936 1.00 15.00 H new ATOM 241 N TYR A 247 1.449 -3.718 2.282 1.00 15.00 N ATOM 242 CA TYR A 247 1.235 -3.031 0.998 1.00 15.00 C ATOM 243 C TYR A 247 1.281 -1.497 1.123 1.00 15.00 C ATOM 244 O TYR A 247 0.955 -0.935 2.168 1.00 15.00 O ATOM 245 CB TYR A 247 -0.100 -3.474 0.347 1.00 15.00 C ATOM 246 CG TYR A 247 -1.349 -2.834 0.939 1.00 15.00 C ATOM 247 CD1 TYR A 247 -1.567 -1.467 0.829 1.00 15.00 C ATOM 248 CD2 TYR A 247 -2.296 -3.593 1.609 1.00 15.00 C ATOM 249 CE1 TYR A 247 -2.671 -0.866 1.372 1.00 15.00 C ATOM 250 CE2 TYR A 247 -3.426 -3.001 2.158 1.00 15.00 C ATOM 251 CZ TYR A 247 -3.601 -1.632 2.039 1.00 15.00 C ATOM 252 OH TYR A 247 -4.711 -1.033 2.584 1.00 15.00 O ATOM 0 H TYR A 247 0.617 -3.769 2.869 1.00 15.00 H new ATOM 0 HA TYR A 247 2.063 -3.325 0.354 1.00 15.00 H new ATOM 0 HB2 TYR A 247 -0.062 -3.243 -0.718 1.00 15.00 H new ATOM 0 HB3 TYR A 247 -0.188 -4.557 0.436 1.00 15.00 H new ATOM 0 HD1 TYR A 247 -0.846 -0.861 0.301 1.00 15.00 H new ATOM 0 HD2 TYR A 247 -2.153 -4.659 1.705 1.00 15.00 H new ATOM 0 HE1 TYR A 247 -2.811 0.201 1.278 1.00 15.00 H new ATOM 0 HE2 TYR A 247 -4.161 -3.602 2.673 1.00 15.00 H new ATOM 0 HH TYR A 247 -5.434 -1.021 1.923 1.00 15.00 H new ATOM 262 N TYR A 248 1.701 -0.853 0.038 1.00 15.00 N ATOM 263 CA TYR A 248 1.660 0.607 -0.132 1.00 15.00 C ATOM 264 C TYR A 248 0.651 1.011 -1.220 1.00 15.00 C ATOM 265 O TYR A 248 0.837 0.690 -2.391 1.00 15.00 O ATOM 266 CB TYR A 248 3.058 1.089 -0.465 1.00 15.00 C ATOM 267 CG TYR A 248 3.898 1.300 0.765 1.00 15.00 C ATOM 268 CD1 TYR A 248 4.564 0.234 1.349 1.00 15.00 C ATOM 269 CD2 TYR A 248 4.055 2.567 1.332 1.00 15.00 C ATOM 270 CE1 TYR A 248 5.353 0.414 2.463 1.00 15.00 C ATOM 271 CE2 TYR A 248 4.851 2.746 2.431 1.00 15.00 C ATOM 272 CZ TYR A 248 5.498 1.670 2.998 1.00 15.00 C ATOM 273 OH TYR A 248 6.296 1.857 4.101 1.00 15.00 O ATOM 0 H TYR A 248 2.090 -1.338 -0.771 1.00 15.00 H new ATOM 0 HA TYR A 248 1.325 1.077 0.793 1.00 15.00 H new ATOM 0 HB2 TYR A 248 3.545 0.362 -1.115 1.00 15.00 H new ATOM 0 HB3 TYR A 248 2.994 2.023 -1.023 1.00 15.00 H new ATOM 0 HD1 TYR A 248 4.463 -0.753 0.924 1.00 15.00 H new ATOM 0 HD2 TYR A 248 3.543 3.414 0.899 1.00 15.00 H new ATOM 0 HE1 TYR A 248 5.855 -0.429 2.914 1.00 15.00 H new ATOM 0 HE2 TYR A 248 4.972 3.732 2.854 1.00 15.00 H new ATOM 0 HH TYR A 248 5.920 1.369 4.863 1.00 15.00 H new ATOM 283 N ILE A 249 -0.429 1.710 -0.836 1.00 15.00 N ATOM 284 CA ILE A 249 -1.371 2.258 -1.830 1.00 15.00 C ATOM 285 C ILE A 249 -1.531 3.765 -1.668 1.00 15.00 C ATOM 286 O ILE A 249 -1.593 4.283 -0.549 1.00 15.00 O ATOM 287 CB ILE A 249 -2.779 1.612 -1.789 1.00 15.00 C ATOM 288 CG1 ILE A 249 -3.470 1.849 -0.441 1.00 15.00 C ATOM 289 CG2 ILE A 249 -2.699 0.133 -2.106 1.00 15.00 C ATOM 290 CD1 ILE A 249 -4.781 1.108 -0.309 1.00 15.00 C ATOM 0 H ILE A 249 -0.671 1.907 0.135 1.00 15.00 H new ATOM 0 HA ILE A 249 -0.923 2.018 -2.794 1.00 15.00 H new ATOM 0 HB ILE A 249 -3.387 2.094 -2.555 1.00 15.00 H new ATOM 0 HG12 ILE A 249 -2.802 1.539 0.363 1.00 15.00 H new ATOM 0 HG13 ILE A 249 -3.648 2.917 -0.314 1.00 15.00 H new ATOM 0 HG21 ILE A 249 -3.698 -0.301 -2.072 1.00 15.00 H new ATOM 0 HG22 ILE A 249 -2.278 -0.003 -3.102 1.00 15.00 H new ATOM 0 HG23 ILE A 249 -2.063 -0.362 -1.372 1.00 15.00 H new ATOM 0 HD11 ILE A 249 -5.220 1.317 0.666 1.00 15.00 H new ATOM 0 HD12 ILE A 249 -5.464 1.435 -1.092 1.00 15.00 H new ATOM 0 HD13 ILE A 249 -4.605 0.037 -0.406 1.00 15.00 H new ATOM 302 N ASN A 250 -1.582 4.467 -2.792 1.00 15.00 N ATOM 303 CA ASN A 250 -1.750 5.914 -2.784 1.00 15.00 C ATOM 304 C ASN A 250 -2.818 6.325 -3.780 1.00 15.00 C ATOM 305 O ASN A 250 -2.880 5.794 -4.895 1.00 15.00 O ATOM 306 CB ASN A 250 -0.425 6.615 -3.105 1.00 15.00 C ATOM 307 CG ASN A 250 -0.533 8.132 -3.066 1.00 15.00 C ATOM 308 OD1 ASN A 250 -0.746 8.769 -4.082 1.00 15.00 O ATOM 309 ND2 ASN A 250 -0.398 8.721 -1.893 1.00 15.00 N ATOM 0 H ASN A 250 -1.509 4.057 -3.723 1.00 15.00 H new ATOM 0 HA ASN A 250 -2.066 6.218 -1.786 1.00 15.00 H new ATOM 0 HB2 ASN A 250 0.333 6.291 -2.392 1.00 15.00 H new ATOM 0 HB3 ASN A 250 -0.086 6.305 -4.094 1.00 15.00 H new ATOM 0 HD21 ASN A 250 -0.472 9.736 -1.820 1.00 15.00 H new ATOM 0 HD22 ASN A 250 -0.220 8.162 -1.059 1.00 15.00 H new ATOM 316 N HIS A 251 -3.633 7.294 -3.374 1.00 15.00 N ATOM 317 CA HIS A 251 -4.766 7.749 -4.170 1.00 15.00 C ATOM 318 C HIS A 251 -4.344 8.735 -5.257 1.00 15.00 C ATOM 319 O HIS A 251 -5.092 8.984 -6.199 1.00 15.00 O ATOM 320 CB HIS A 251 -5.834 8.369 -3.262 1.00 15.00 C ATOM 321 CG HIS A 251 -6.643 7.357 -2.499 1.00 15.00 C ATOM 322 ND1 HIS A 251 -7.963 7.063 -2.559 1.00 15.00 N flip ATOM 323 CD2 HIS A 251 -6.112 6.512 -1.545 1.00 15.00 C flip ATOM 324 CE1 HIS A 251 -8.206 6.061 -1.652 1.00 15.00 C flip ATOM 325 NE2 HIS A 251 -7.071 5.747 -1.056 1.00 15.00 N flip ATOM 0 H HIS A 251 -3.526 7.784 -2.486 1.00 15.00 H new ATOM 0 HA HIS A 251 -5.187 6.879 -4.673 1.00 15.00 H new ATOM 0 HB2 HIS A 251 -5.350 9.042 -2.554 1.00 15.00 H new ATOM 0 HB3 HIS A 251 -6.506 8.975 -3.869 1.00 15.00 H new ATOM 0 HD1 HIS A 251 -8.652 7.505 -3.167 1.00 15.00 H new ATOM 0 HD2 HIS A 251 -5.075 6.481 -1.246 1.00 15.00 H new ATOM 0 HE1 HIS A 251 -9.166 5.606 -1.459 1.00 15.00 H new ATOM 334 N LYS A 252 -3.153 9.301 -5.124 1.00 15.00 N ATOM 335 CA LYS A 252 -2.601 10.152 -6.174 1.00 15.00 C ATOM 336 C LYS A 252 -1.789 9.294 -7.135 1.00 15.00 C ATOM 337 O LYS A 252 -1.518 9.683 -8.271 1.00 15.00 O ATOM 338 CB LYS A 252 -1.713 11.257 -5.592 1.00 15.00 C ATOM 339 CG LYS A 252 -2.366 12.050 -4.466 1.00 15.00 C ATOM 340 CD LYS A 252 -1.436 13.127 -3.925 1.00 15.00 C ATOM 341 CE LYS A 252 -0.118 12.540 -3.443 1.00 15.00 C ATOM 342 NZ LYS A 252 0.767 13.569 -2.837 1.00 15.00 N1+ ATOM 0 H LYS A 252 -2.553 9.189 -4.307 1.00 15.00 H new ATOM 0 HA LYS A 252 -3.427 10.630 -6.700 1.00 15.00 H new ATOM 0 HB2 LYS A 252 -0.791 10.810 -5.220 1.00 15.00 H new ATOM 0 HB3 LYS A 252 -1.434 11.943 -6.391 1.00 15.00 H new ATOM 0 HG2 LYS A 252 -3.284 12.511 -4.830 1.00 15.00 H new ATOM 0 HG3 LYS A 252 -2.647 11.373 -3.659 1.00 15.00 H new ATOM 0 HD2 LYS A 252 -1.243 13.866 -4.703 1.00 15.00 H new ATOM 0 HD3 LYS A 252 -1.924 13.650 -3.103 1.00 15.00 H new ATOM 0 HE2 LYS A 252 -0.317 11.758 -2.711 1.00 15.00 H new ATOM 0 HE3 LYS A 252 0.396 12.069 -4.281 1.00 15.00 H new ATOM 0 HZ1 LYS A 252 1.679 13.138 -2.585 1.00 15.00 H new ATOM 0 HZ2 LYS A 252 0.924 14.337 -3.520 1.00 15.00 H new ATOM 0 HZ3 LYS A 252 0.318 13.953 -1.981 1.00 15.00 H new ATOM 356 N ASN A 253 -1.375 8.133 -6.642 1.00 15.00 N ATOM 357 CA ASN A 253 -0.672 7.155 -7.454 1.00 15.00 C ATOM 358 C ASN A 253 -1.674 6.249 -8.153 1.00 15.00 C ATOM 359 O ASN A 253 -1.360 5.623 -9.167 1.00 15.00 O ATOM 360 CB ASN A 253 0.313 6.330 -6.600 1.00 15.00 C ATOM 361 CG ASN A 253 1.553 7.122 -6.202 1.00 15.00 C ATOM 362 OD1 ASN A 253 1.992 8.027 -7.066 1.00 15.00 O flip ATOM 363 ND2 ASN A 253 2.119 6.916 -5.129 1.00 15.00 N flip ATOM 0 H ASN A 253 -1.517 7.847 -5.673 1.00 15.00 H new ATOM 0 HA ASN A 253 -0.089 7.683 -8.209 1.00 15.00 H new ATOM 0 HB2 ASN A 253 -0.195 5.983 -5.701 1.00 15.00 H new ATOM 0 HB3 ASN A 253 0.616 5.444 -7.157 1.00 15.00 H new ATOM 0 HD21 ASN A 253 1.755 6.212 -4.487 1.00 15.00 H new ATOM 0 HD22 ASN A 253 2.953 7.449 -4.881 1.00 15.00 H new ATOM 370 N LYS A 254 -2.884 6.188 -7.587 1.00 15.00 N ATOM 371 CA LYS A 254 -3.988 5.411 -8.150 1.00 15.00 C ATOM 372 C LYS A 254 -3.588 3.940 -8.289 1.00 15.00 C ATOM 373 O LYS A 254 -4.110 3.210 -9.129 1.00 15.00 O ATOM 374 CB LYS A 254 -4.404 6.008 -9.506 1.00 15.00 C ATOM 375 CG LYS A 254 -5.671 5.399 -10.092 1.00 15.00 C ATOM 376 CD LYS A 254 -6.091 6.104 -11.371 1.00 15.00 C ATOM 377 CE LYS A 254 -6.627 7.500 -11.094 1.00 15.00 C ATOM 378 NZ LYS A 254 -6.986 8.215 -12.347 1.00 15.00 N1+ ATOM 0 H LYS A 254 -3.123 6.677 -6.725 1.00 15.00 H new ATOM 0 HA LYS A 254 -4.844 5.459 -7.476 1.00 15.00 H new ATOM 0 HB2 LYS A 254 -4.551 7.082 -9.388 1.00 15.00 H new ATOM 0 HB3 LYS A 254 -3.588 5.874 -10.216 1.00 15.00 H new ATOM 0 HG2 LYS A 254 -5.506 4.341 -10.296 1.00 15.00 H new ATOM 0 HG3 LYS A 254 -6.477 5.460 -9.361 1.00 15.00 H new ATOM 0 HD2 LYS A 254 -5.239 6.169 -12.047 1.00 15.00 H new ATOM 0 HD3 LYS A 254 -6.855 5.515 -11.877 1.00 15.00 H new ATOM 0 HE2 LYS A 254 -7.505 7.431 -10.451 1.00 15.00 H new ATOM 0 HE3 LYS A 254 -5.878 8.075 -10.550 1.00 15.00 H new ATOM 0 HZ1 LYS A 254 -7.347 9.162 -12.115 1.00 15.00 H new ATOM 0 HZ2 LYS A 254 -6.143 8.304 -12.950 1.00 15.00 H new ATOM 0 HZ3 LYS A 254 -7.719 7.680 -12.854 1.00 15.00 H new ATOM 392 N THR A 255 -2.703 3.483 -7.415 1.00 15.00 N ATOM 393 CA THR A 255 -2.171 2.139 -7.554 1.00 15.00 C ATOM 394 C THR A 255 -1.847 1.475 -6.265 1.00 15.00 C ATOM 395 O THR A 255 -1.535 2.099 -5.242 1.00 15.00 O ATOM 396 CB THR A 255 -0.948 1.979 -8.463 1.00 15.00 C ATOM 397 OG1 THR A 255 -0.508 0.613 -8.502 1.00 15.00 O ATOM 398 CG2 THR A 255 0.217 2.861 -8.028 1.00 15.00 C ATOM 0 H THR A 255 -2.345 4.011 -6.619 1.00 15.00 H new ATOM 0 HA THR A 255 -3.018 1.651 -8.036 1.00 15.00 H new ATOM 0 HB THR A 255 -1.266 2.293 -9.457 1.00 15.00 H new ATOM 0 HG1 THR A 255 0.272 0.537 -9.090 1.00 15.00 H new ATOM 0 HG21 THR A 255 1.059 2.711 -8.704 1.00 15.00 H new ATOM 0 HG22 THR A 255 -0.089 3.907 -8.055 1.00 15.00 H new ATOM 0 HG23 THR A 255 0.515 2.596 -7.013 1.00 15.00 H new ATOM 406 N THR A 256 -1.960 0.194 -6.366 1.00 15.00 N ATOM 407 CA THR A 256 -1.666 -0.697 -5.271 1.00 15.00 C ATOM 408 C THR A 256 -0.288 -1.321 -5.464 1.00 15.00 C ATOM 409 O THR A 256 -0.106 -2.274 -6.228 1.00 15.00 O ATOM 410 CB THR A 256 -2.719 -1.796 -5.118 1.00 15.00 C ATOM 411 OG1 THR A 256 -3.998 -1.202 -4.866 1.00 15.00 O ATOM 412 CG2 THR A 256 -2.339 -2.726 -3.974 1.00 15.00 C ATOM 0 H THR A 256 -2.262 -0.280 -7.217 1.00 15.00 H new ATOM 0 HA THR A 256 -1.679 -0.104 -4.357 1.00 15.00 H new ATOM 0 HB THR A 256 -2.769 -2.377 -6.039 1.00 15.00 H new ATOM 0 HG1 THR A 256 -4.332 -1.502 -3.995 1.00 15.00 H new ATOM 0 HG21 THR A 256 -3.094 -3.505 -3.872 1.00 15.00 H new ATOM 0 HG22 THR A 256 -1.372 -3.183 -4.183 1.00 15.00 H new ATOM 0 HG23 THR A 256 -2.278 -2.156 -3.047 1.00 15.00 H new ATOM 420 N SER A 257 0.676 -0.739 -4.789 1.00 15.00 N ATOM 421 CA SER A 257 2.046 -1.198 -4.829 1.00 15.00 C ATOM 422 C SER A 257 2.320 -2.124 -3.642 1.00 15.00 C ATOM 423 O SER A 257 1.803 -1.908 -2.550 1.00 15.00 O ATOM 424 CB SER A 257 2.962 0.028 -4.823 1.00 15.00 C ATOM 425 OG SER A 257 3.119 0.550 -6.133 1.00 15.00 O ATOM 0 H SER A 257 0.530 0.074 -4.191 1.00 15.00 H new ATOM 0 HA SER A 257 2.237 -1.774 -5.734 1.00 15.00 H new ATOM 0 HB2 SER A 257 2.546 0.795 -4.169 1.00 15.00 H new ATOM 0 HB3 SER A 257 3.936 -0.243 -4.416 1.00 15.00 H new ATOM 0 HG SER A 257 3.707 1.334 -6.105 1.00 15.00 H new ATOM 431 N TRP A 258 3.129 -3.149 -3.859 1.00 15.00 N ATOM 432 CA TRP A 258 3.391 -4.150 -2.832 1.00 15.00 C ATOM 433 C TRP A 258 4.207 -3.582 -1.676 1.00 15.00 C ATOM 434 O TRP A 258 3.696 -3.357 -0.587 1.00 15.00 O ATOM 435 CB TRP A 258 4.166 -5.339 -3.413 1.00 15.00 C ATOM 436 CG TRP A 258 3.329 -6.451 -3.977 1.00 15.00 C ATOM 437 CD1 TRP A 258 3.473 -7.034 -5.203 1.00 15.00 C ATOM 438 CD2 TRP A 258 2.233 -7.124 -3.345 1.00 15.00 C ATOM 439 NE1 TRP A 258 2.563 -8.047 -5.359 1.00 15.00 N ATOM 440 CE2 TRP A 258 1.785 -8.117 -4.241 1.00 15.00 C ATOM 441 CE3 TRP A 258 1.591 -6.996 -2.113 1.00 15.00 C ATOM 442 CZ2 TRP A 258 0.733 -8.970 -3.942 1.00 15.00 C ATOM 443 CZ3 TRP A 258 0.531 -7.838 -1.827 1.00 15.00 C ATOM 444 CH2 TRP A 258 0.119 -8.817 -2.739 1.00 15.00 C ATOM 0 H TRP A 258 3.618 -3.311 -4.739 1.00 15.00 H new ATOM 0 HA TRP A 258 2.417 -4.471 -2.464 1.00 15.00 H new ATOM 0 HB2 TRP A 258 4.824 -4.970 -4.200 1.00 15.00 H new ATOM 0 HB3 TRP A 258 4.804 -5.750 -2.630 1.00 15.00 H new ATOM 0 HD1 TRP A 258 4.201 -6.739 -5.945 1.00 15.00 H new ATOM 0 HE1 TRP A 258 2.481 -8.650 -6.178 1.00 15.00 H new ATOM 0 HE3 TRP A 258 1.915 -6.255 -1.397 1.00 15.00 H new ATOM 0 HZ2 TRP A 258 0.413 -9.729 -4.640 1.00 15.00 H new ATOM 0 HZ3 TRP A 258 0.013 -7.738 -0.885 1.00 15.00 H new ATOM 0 HH2 TRP A 258 -0.705 -9.465 -2.481 1.00 15.00 H new ATOM 455 N LEU A 259 5.464 -3.303 -1.955 1.00 15.00 N ATOM 456 CA LEU A 259 6.472 -3.119 -0.922 1.00 15.00 C ATOM 457 C LEU A 259 7.035 -1.706 -0.866 1.00 15.00 C ATOM 458 O LEU A 259 6.921 -0.936 -1.824 1.00 15.00 O ATOM 459 CB LEU A 259 7.582 -4.149 -1.023 1.00 15.00 C ATOM 460 CG LEU A 259 7.463 -5.288 -0.010 1.00 15.00 C ATOM 461 CD1 LEU A 259 8.785 -6.022 0.068 1.00 15.00 C ATOM 462 CD2 LEU A 259 7.066 -4.757 1.367 1.00 15.00 C ATOM 0 H LEU A 259 5.820 -3.197 -2.905 1.00 15.00 H new ATOM 0 HA LEU A 259 5.951 -3.276 0.022 1.00 15.00 H new ATOM 0 HB2 LEU A 259 7.584 -4.569 -2.029 1.00 15.00 H new ATOM 0 HB3 LEU A 259 8.541 -3.650 -0.884 1.00 15.00 H new ATOM 0 HG LEU A 259 6.682 -5.974 -0.338 1.00 15.00 H new ATOM 0 HD11 LEU A 259 8.707 -6.836 0.789 1.00 15.00 H new ATOM 0 HD12 LEU A 259 9.034 -6.428 -0.912 1.00 15.00 H new ATOM 0 HD13 LEU A 259 9.567 -5.331 0.384 1.00 15.00 H new ATOM 0 HD21 LEU A 259 6.988 -5.587 2.069 1.00 15.00 H new ATOM 0 HD22 LEU A 259 7.822 -4.055 1.718 1.00 15.00 H new ATOM 0 HD23 LEU A 259 6.104 -4.249 1.298 1.00 15.00 H new ATOM 474 N ASP A 260 7.660 -1.386 0.272 1.00 15.00 N ATOM 475 CA ASP A 260 7.906 -0.023 0.703 1.00 15.00 C ATOM 476 C ASP A 260 8.740 0.768 -0.287 1.00 15.00 C ATOM 477 O ASP A 260 9.834 0.380 -0.684 1.00 15.00 O ATOM 478 CB ASP A 260 8.631 -0.040 2.055 1.00 15.00 C ATOM 479 CG ASP A 260 9.883 -0.890 2.051 1.00 15.00 C ATOM 480 OD1 ASP A 260 9.767 -2.127 1.937 1.00 15.00 O ATOM 481 OD2 ASP A 260 10.978 -0.326 2.207 1.00 15.00 O1- ATOM 0 H ASP A 260 8.012 -2.086 0.925 1.00 15.00 H new ATOM 0 HA ASP A 260 6.935 0.466 0.781 1.00 15.00 H new ATOM 0 HB2 ASP A 260 8.894 0.981 2.331 1.00 15.00 H new ATOM 0 HB3 ASP A 260 7.950 -0.412 2.820 1.00 15.00 H new ATOM 486 N PRO A 261 8.198 1.929 -0.671 1.00 15.00 N ATOM 487 CA PRO A 261 8.772 2.832 -1.640 1.00 15.00 C ATOM 488 C PRO A 261 9.754 3.763 -1.053 1.00 15.00 C ATOM 489 O PRO A 261 10.434 4.587 -1.662 1.00 15.00 O ATOM 490 CB PRO A 261 7.554 3.473 -2.288 1.00 15.00 C ATOM 491 CG PRO A 261 6.616 3.620 -1.127 1.00 15.00 C ATOM 492 CD PRO A 261 6.910 2.459 -0.197 1.00 15.00 C ATOM 0 HA PRO A 261 9.391 2.336 -2.388 1.00 15.00 H new ATOM 0 HB2 PRO A 261 7.793 4.435 -2.742 1.00 15.00 H new ATOM 0 HB3 PRO A 261 7.134 2.845 -3.074 1.00 15.00 H new ATOM 0 HG2 PRO A 261 6.769 4.573 -0.621 1.00 15.00 H new ATOM 0 HG3 PRO A 261 5.578 3.599 -1.460 1.00 15.00 H new ATOM 0 HD2 PRO A 261 6.973 2.787 0.841 1.00 15.00 H new ATOM 0 HD3 PRO A 261 6.127 1.703 -0.246 1.00 15.00 H new ATOM 500 N ARG A 262 9.675 3.588 0.146 1.00 15.00 N ATOM 501 CA ARG A 262 10.307 4.419 1.172 1.00 15.00 C ATOM 502 C ARG A 262 11.757 4.001 1.385 1.00 15.00 C ATOM 503 O ARG A 262 12.528 4.710 2.033 1.00 15.00 O ATOM 504 CB ARG A 262 9.519 4.374 2.497 1.00 15.00 C ATOM 505 CG ARG A 262 9.457 3.000 3.155 1.00 15.00 C ATOM 506 CD ARG A 262 10.641 2.738 4.082 1.00 15.00 C ATOM 507 NE ARG A 262 10.869 1.307 4.264 1.00 15.00 N ATOM 508 CZ ARG A 262 11.177 0.716 5.418 1.00 15.00 C ATOM 509 NH1 ARG A 262 11.386 1.433 6.517 1.00 15.00 N1+ ATOM 510 NH2 ARG A 262 11.321 -0.600 5.453 1.00 15.00 N ATOM 0 H ARG A 262 9.140 2.816 0.544 1.00 15.00 H new ATOM 0 HA ARG A 262 10.297 5.450 0.819 1.00 15.00 H new ATOM 0 HB2 ARG A 262 9.971 5.077 3.197 1.00 15.00 H new ATOM 0 HB3 ARG A 262 8.502 4.719 2.311 1.00 15.00 H new ATOM 0 HG2 ARG A 262 8.530 2.915 3.723 1.00 15.00 H new ATOM 0 HG3 ARG A 262 9.429 2.232 2.382 1.00 15.00 H new ATOM 0 HD2 ARG A 262 11.537 3.201 3.670 1.00 15.00 H new ATOM 0 HD3 ARG A 262 10.458 3.205 5.050 1.00 15.00 H new ATOM 0 HE ARG A 262 10.786 0.711 3.440 1.00 15.00 H new ATOM 0 HH11 ARG A 262 11.311 2.450 6.484 1.00 15.00 H new ATOM 0 HH12 ARG A 262 11.621 0.967 7.393 1.00 15.00 H new ATOM 0 HH21 ARG A 262 11.196 -1.149 4.603 1.00 15.00 H new ATOM 0 HH22 ARG A 262 11.557 -1.064 6.330 1.00 15.00 H new ATOM 524 N LEU A 263 12.113 2.843 0.851 1.00 15.00 N ATOM 525 CA LEU A 263 13.473 2.337 0.928 1.00 15.00 C ATOM 526 C LEU A 263 13.859 1.676 -0.383 1.00 15.00 C ATOM 527 O LEU A 263 13.609 0.468 -0.536 1.00 15.00 O ATOM 528 CB LEU A 263 13.627 1.343 2.087 1.00 15.00 C ATOM 529 CG LEU A 263 14.039 1.958 3.429 1.00 15.00 C ATOM 530 CD1 LEU A 263 14.388 0.870 4.432 1.00 15.00 C ATOM 531 CD2 LEU A 263 15.214 2.906 3.248 1.00 15.00 C ATOM 532 OXT LEU A 263 14.407 2.371 -1.260 1.00 15.00 O ATOM 0 H LEU A 263 11.468 2.229 0.353 1.00 15.00 H new ATOM 0 HA LEU A 263 14.139 3.180 1.113 1.00 15.00 H new ATOM 0 HB2 LEU A 263 12.681 0.819 2.222 1.00 15.00 H new ATOM 0 HB3 LEU A 263 14.369 0.595 1.806 1.00 15.00 H new ATOM 0 HG LEU A 263 13.193 2.527 3.815 1.00 15.00 H new ATOM 0 HD11 LEU A 263 14.678 1.327 5.378 1.00 15.00 H new ATOM 0 HD12 LEU A 263 13.521 0.228 4.589 1.00 15.00 H new ATOM 0 HD13 LEU A 263 15.216 0.274 4.048 1.00 15.00 H new ATOM 0 HD21 LEU A 263 15.490 3.331 4.213 1.00 15.00 H new ATOM 0 HD22 LEU A 263 16.062 2.359 2.836 1.00 15.00 H new ATOM 0 HD23 LEU A 263 14.933 3.708 2.565 1.00 15.00 H new ATOM 545 N THR B 222 1.245 -13.253 -7.584 1.00 15.00 N ATOM 546 CA THR B 222 -0.048 -12.784 -7.055 1.00 15.00 C ATOM 547 C THR B 222 -0.101 -11.263 -7.021 1.00 15.00 C ATOM 548 O THR B 222 0.879 -10.606 -6.668 1.00 15.00 O ATOM 549 CB THR B 222 -0.303 -13.328 -5.634 1.00 15.00 C ATOM 550 OG1 THR B 222 0.884 -13.207 -4.836 1.00 15.00 O ATOM 551 CG2 THR B 222 -0.749 -14.781 -5.675 1.00 15.00 C ATOM 0 HA THR B 222 -0.823 -13.160 -7.723 1.00 15.00 H new ATOM 0 HB THR B 222 -1.101 -12.736 -5.186 1.00 15.00 H new ATOM 0 HG1 THR B 222 1.664 -13.111 -5.422 1.00 15.00 H new ATOM 0 HG21 THR B 222 -0.921 -15.138 -4.659 1.00 15.00 H new ATOM 0 HG22 THR B 222 -1.672 -14.862 -6.250 1.00 15.00 H new ATOM 0 HG23 THR B 222 0.026 -15.386 -6.145 1.00 15.00 H new ATOM 561 N PRO B 223 -1.233 -10.680 -7.426 1.00 15.00 N ATOM 562 CA PRO B 223 -1.468 -9.251 -7.279 1.00 15.00 C ATOM 563 C PRO B 223 -1.960 -8.930 -5.866 1.00 15.00 C ATOM 564 O PRO B 223 -2.474 -9.815 -5.176 1.00 15.00 O ATOM 565 CB PRO B 223 -2.557 -8.981 -8.317 1.00 15.00 C ATOM 566 CG PRO B 223 -3.334 -10.253 -8.390 1.00 15.00 C ATOM 567 CD PRO B 223 -2.368 -11.366 -8.070 1.00 15.00 C ATOM 0 HA PRO B 223 -0.576 -8.642 -7.426 1.00 15.00 H new ATOM 0 HB2 PRO B 223 -3.191 -8.146 -8.018 1.00 15.00 H new ATOM 0 HB3 PRO B 223 -2.127 -8.724 -9.285 1.00 15.00 H new ATOM 0 HG2 PRO B 223 -4.162 -10.243 -7.681 1.00 15.00 H new ATOM 0 HG3 PRO B 223 -3.765 -10.387 -9.382 1.00 15.00 H new ATOM 0 HD2 PRO B 223 -2.816 -12.105 -7.406 1.00 15.00 H new ATOM 0 HD3 PRO B 223 -2.056 -11.895 -8.971 1.00 15.00 H new ATOM 575 N PRO B 224 -1.860 -7.670 -5.411 1.00 15.00 N ATOM 576 CA PRO B 224 -2.280 -7.284 -4.081 1.00 15.00 C ATOM 577 C PRO B 224 -3.748 -6.875 -4.107 1.00 15.00 C ATOM 578 O PRO B 224 -4.376 -6.946 -5.169 1.00 15.00 O ATOM 579 CB PRO B 224 -1.346 -6.090 -3.765 1.00 15.00 C ATOM 580 CG PRO B 224 -0.763 -5.658 -5.081 1.00 15.00 C ATOM 581 CD PRO B 224 -1.434 -6.481 -6.147 1.00 15.00 C ATOM 0 HA PRO B 224 -2.209 -8.074 -3.333 1.00 15.00 H new ATOM 0 HB2 PRO B 224 -1.899 -5.275 -3.298 1.00 15.00 H new ATOM 0 HB3 PRO B 224 -0.561 -6.383 -3.068 1.00 15.00 H new ATOM 0 HG2 PRO B 224 -0.934 -4.595 -5.249 1.00 15.00 H new ATOM 0 HG3 PRO B 224 0.316 -5.813 -5.095 1.00 15.00 H new ATOM 0 HD2 PRO B 224 -2.279 -5.956 -6.593 1.00 15.00 H new ATOM 0 HD3 PRO B 224 -0.749 -6.730 -6.958 1.00 15.00 H new ATOM 589 N PRO B 225 -4.336 -6.476 -2.967 1.00 15.00 N ATOM 590 CA PRO B 225 -5.680 -5.902 -2.959 1.00 15.00 C ATOM 591 C PRO B 225 -5.791 -4.808 -4.017 1.00 15.00 C ATOM 592 O PRO B 225 -4.829 -4.093 -4.260 1.00 15.00 O ATOM 593 CB PRO B 225 -5.791 -5.307 -1.554 1.00 15.00 C ATOM 594 CG PRO B 225 -4.909 -6.168 -0.718 1.00 15.00 C ATOM 595 CD PRO B 225 -3.765 -6.575 -1.609 1.00 15.00 C ATOM 0 HA PRO B 225 -6.465 -6.625 -3.182 1.00 15.00 H new ATOM 0 HB2 PRO B 225 -5.465 -4.267 -1.536 1.00 15.00 H new ATOM 0 HB3 PRO B 225 -6.820 -5.325 -1.195 1.00 15.00 H new ATOM 0 HG2 PRO B 225 -4.549 -5.626 0.157 1.00 15.00 H new ATOM 0 HG3 PRO B 225 -5.449 -7.041 -0.352 1.00 15.00 H new ATOM 0 HD2 PRO B 225 -2.906 -5.916 -1.486 1.00 15.00 H new ATOM 0 HD3 PRO B 225 -3.425 -7.587 -1.389 1.00 15.00 H new ATOM 603 N ALA B 226 -6.947 -4.688 -4.653 1.00 15.00 N ATOM 604 CA ALA B 226 -7.135 -3.697 -5.714 1.00 15.00 C ATOM 605 C ALA B 226 -6.859 -2.279 -5.206 1.00 15.00 C ATOM 606 O ALA B 226 -6.552 -2.082 -4.032 1.00 15.00 O ATOM 607 CB ALA B 226 -8.545 -3.798 -6.274 1.00 15.00 C ATOM 0 H ALA B 226 -7.769 -5.260 -4.457 1.00 15.00 H new ATOM 0 HA ALA B 226 -6.420 -3.908 -6.509 1.00 15.00 H new ATOM 0 HB1 ALA B 226 -8.677 -3.057 -7.063 1.00 15.00 H new ATOM 0 HB2 ALA B 226 -8.704 -4.796 -6.683 1.00 15.00 H new ATOM 0 HB3 ALA B 226 -9.267 -3.613 -5.478 1.00 15.00 H new ATOM 613 N TYR B 227 -6.974 -1.286 -6.074 1.00 15.00 N ATOM 614 CA TYR B 227 -6.787 0.088 -5.638 1.00 15.00 C ATOM 615 C TYR B 227 -7.966 0.462 -4.748 1.00 15.00 C ATOM 616 O TYR B 227 -9.132 0.381 -5.140 1.00 15.00 O ATOM 617 CB TYR B 227 -6.618 1.026 -6.837 1.00 15.00 C ATOM 618 CG TYR B 227 -6.757 2.483 -6.485 1.00 15.00 C ATOM 619 CD1 TYR B 227 -6.040 3.029 -5.430 1.00 15.00 C ATOM 620 CD2 TYR B 227 -7.609 3.310 -7.202 1.00 15.00 C ATOM 621 CE1 TYR B 227 -6.168 4.357 -5.097 1.00 15.00 C ATOM 622 CE2 TYR B 227 -7.741 4.643 -6.878 1.00 15.00 C ATOM 623 CZ TYR B 227 -7.022 5.163 -5.828 1.00 15.00 C ATOM 624 OH TYR B 227 -7.161 6.489 -5.511 1.00 15.00 O ATOM 0 H TYR B 227 -7.191 -1.401 -7.064 1.00 15.00 H new ATOM 0 HA TYR B 227 -5.869 0.189 -5.060 1.00 15.00 H new ATOM 0 HB2 TYR B 227 -5.637 0.860 -7.282 1.00 15.00 H new ATOM 0 HB3 TYR B 227 -7.359 0.771 -7.595 1.00 15.00 H new ATOM 0 HD1 TYR B 227 -5.371 2.401 -4.861 1.00 15.00 H new ATOM 0 HD2 TYR B 227 -8.177 2.904 -8.026 1.00 15.00 H new ATOM 0 HE1 TYR B 227 -5.606 4.768 -4.271 1.00 15.00 H new ATOM 0 HE2 TYR B 227 -8.406 5.276 -7.446 1.00 15.00 H new ATOM 0 HH TYR B 227 -7.799 6.907 -6.126 1.00 15.00 H new ATOM 634 N LEU B 228 -7.614 0.875 -3.548 1.00 15.00 N ATOM 635 CA LEU B 228 -8.457 0.736 -2.379 1.00 15.00 C ATOM 636 C LEU B 228 -8.205 1.859 -1.383 1.00 15.00 C ATOM 637 O LEU B 228 -7.123 2.439 -1.372 1.00 15.00 O ATOM 638 CB LEU B 228 -8.220 -0.614 -1.686 1.00 15.00 C ATOM 639 CG LEU B 228 -8.973 -1.804 -2.285 1.00 15.00 C ATOM 640 CD1 LEU B 228 -8.650 -3.077 -1.518 1.00 15.00 C ATOM 641 CD2 LEU B 228 -10.472 -1.546 -2.276 1.00 15.00 C ATOM 0 H LEU B 228 -6.719 1.324 -3.355 1.00 15.00 H new ATOM 0 HA LEU B 228 -9.491 0.788 -2.721 1.00 15.00 H new ATOM 0 HB2 LEU B 228 -7.152 -0.833 -1.710 1.00 15.00 H new ATOM 0 HB3 LEU B 228 -8.502 -0.519 -0.637 1.00 15.00 H new ATOM 0 HG LEU B 228 -8.651 -1.930 -3.319 1.00 15.00 H new ATOM 0 HD11 LEU B 228 -9.193 -3.914 -1.957 1.00 15.00 H new ATOM 0 HD12 LEU B 228 -7.579 -3.272 -1.571 1.00 15.00 H new ATOM 0 HD13 LEU B 228 -8.946 -2.959 -0.476 1.00 15.00 H new ATOM 0 HD21 LEU B 228 -10.991 -2.403 -2.706 1.00 15.00 H new ATOM 0 HD22 LEU B 228 -10.809 -1.394 -1.251 1.00 15.00 H new ATOM 0 HD23 LEU B 228 -10.692 -0.656 -2.865 1.00 15.00 H new ATOM 653 N PRO B 229 -9.200 2.231 -0.570 1.00 15.00 N ATOM 654 CA PRO B 229 -8.921 3.036 0.601 1.00 15.00 C ATOM 655 C PRO B 229 -8.594 2.073 1.740 1.00 15.00 C ATOM 656 O PRO B 229 -9.111 0.954 1.787 1.00 15.00 O ATOM 657 CB PRO B 229 -10.241 3.771 0.877 1.00 15.00 C ATOM 658 CG PRO B 229 -11.239 3.240 -0.106 1.00 15.00 C ATOM 659 CD PRO B 229 -10.643 2.009 -0.736 1.00 15.00 C ATOM 0 HA PRO B 229 -8.093 3.735 0.485 1.00 15.00 H new ATOM 0 HB2 PRO B 229 -10.575 3.598 1.900 1.00 15.00 H new ATOM 0 HB3 PRO B 229 -10.117 4.848 0.760 1.00 15.00 H new ATOM 0 HG2 PRO B 229 -12.178 2.999 0.393 1.00 15.00 H new ATOM 0 HG3 PRO B 229 -11.465 3.988 -0.866 1.00 15.00 H new ATOM 0 HD2 PRO B 229 -10.973 1.098 -0.237 1.00 15.00 H new ATOM 0 HD3 PRO B 229 -10.921 1.916 -1.786 1.00 15.00 H new ATOM 667 N PRO B 230 -7.755 2.494 2.689 1.00 15.00 N ATOM 668 CA PRO B 230 -6.805 1.607 3.357 1.00 15.00 C ATOM 669 C PRO B 230 -7.339 0.905 4.592 1.00 15.00 C ATOM 670 O PRO B 230 -8.195 1.417 5.323 1.00 15.00 O ATOM 671 CB PRO B 230 -5.673 2.562 3.756 1.00 15.00 C ATOM 672 CG PRO B 230 -6.138 3.950 3.417 1.00 15.00 C ATOM 673 CD PRO B 230 -7.617 3.860 3.177 1.00 15.00 C ATOM 0 HA PRO B 230 -6.523 0.787 2.697 1.00 15.00 H new ATOM 0 HB2 PRO B 230 -5.452 2.477 4.820 1.00 15.00 H new ATOM 0 HB3 PRO B 230 -4.755 2.320 3.220 1.00 15.00 H new ATOM 0 HG2 PRO B 230 -5.919 4.642 4.231 1.00 15.00 H new ATOM 0 HG3 PRO B 230 -5.624 4.326 2.532 1.00 15.00 H new ATOM 0 HD2 PRO B 230 -8.191 4.029 4.088 1.00 15.00 H new ATOM 0 HD3 PRO B 230 -7.958 4.592 2.445 1.00 15.00 H new ATOM 681 N GLU B 231 -6.779 -0.280 4.812 1.00 15.00 N ATOM 682 CA GLU B 231 -7.337 -1.256 5.743 1.00 15.00 C ATOM 683 C GLU B 231 -6.611 -1.237 7.074 1.00 15.00 C ATOM 684 O GLU B 231 -5.417 -0.944 7.150 1.00 15.00 O ATOM 685 CB GLU B 231 -7.346 -2.672 5.144 1.00 15.00 C ATOM 686 CG GLU B 231 -6.168 -2.999 4.259 1.00 15.00 C ATOM 687 CD GLU B 231 -6.317 -4.346 3.570 1.00 15.00 C ATOM 688 OE1 GLU B 231 -7.286 -4.521 2.805 1.00 15.00 O ATOM 689 OE2 GLU B 231 -5.467 -5.233 3.782 1.00 15.00 O1- ATOM 0 H GLU B 231 -5.925 -0.592 4.350 1.00 15.00 H new ATOM 0 HA GLU B 231 -8.372 -0.966 5.924 1.00 15.00 H new ATOM 0 HB2 GLU B 231 -7.380 -3.395 5.959 1.00 15.00 H new ATOM 0 HB3 GLU B 231 -8.261 -2.800 4.566 1.00 15.00 H new ATOM 0 HG2 GLU B 231 -6.055 -2.219 3.506 1.00 15.00 H new ATOM 0 HG3 GLU B 231 -5.257 -2.999 4.857 1.00 15.00 H new ATOM 696 N ASP B 232 -7.354 -1.573 8.111 1.00 15.00 N ATOM 697 CA ASP B 232 -6.912 -1.363 9.485 1.00 15.00 C ATOM 698 C ASP B 232 -6.823 -2.668 10.299 1.00 15.00 C ATOM 699 O ASP B 232 -5.789 -2.933 10.912 1.00 15.00 O ATOM 700 CB ASP B 232 -7.841 -0.358 10.171 1.00 15.00 C ATOM 701 CG ASP B 232 -7.536 -0.161 11.641 1.00 15.00 C ATOM 702 OD1 ASP B 232 -6.517 0.481 11.964 1.00 15.00 O ATOM 703 OD2 ASP B 232 -8.343 -0.606 12.482 1.00 15.00 O1- ATOM 0 H ASP B 232 -8.278 -1.998 8.030 1.00 15.00 H new ATOM 0 HA ASP B 232 -5.898 -0.965 9.444 1.00 15.00 H new ATOM 0 HB2 ASP B 232 -7.766 0.602 9.660 1.00 15.00 H new ATOM 0 HB3 ASP B 232 -8.872 -0.696 10.064 1.00 15.00 H new ATOM 708 N PRO B 233 -7.902 -3.490 10.354 1.00 15.00 N ATOM 709 CA PRO B 233 -7.924 -4.702 11.162 1.00 15.00 C ATOM 710 C PRO B 233 -7.552 -5.962 10.374 1.00 15.00 C ATOM 711 O PRO B 233 -8.466 -6.637 9.851 1.00 15.00 O ATOM 712 CB PRO B 233 -9.384 -4.765 11.621 1.00 15.00 C ATOM 713 CG PRO B 233 -10.170 -3.960 10.623 1.00 15.00 C ATOM 714 CD PRO B 233 -9.187 -3.322 9.669 1.00 15.00 C ATOM 715 OXT PRO B 233 -6.348 -6.285 10.300 1.00 15.00 O ATOM 0 HA PRO B 233 -7.194 -4.669 11.970 1.00 15.00 H new ATOM 0 HB2 PRO B 233 -9.738 -5.795 11.656 1.00 15.00 H new ATOM 0 HB3 PRO B 233 -9.495 -4.356 12.625 1.00 15.00 H new ATOM 0 HG2 PRO B 233 -10.868 -4.599 10.082 1.00 15.00 H new ATOM 0 HG3 PRO B 233 -10.762 -3.197 11.129 1.00 15.00 H new ATOM 0 HD2 PRO B 233 -9.192 -3.814 8.696 1.00 15.00 H new ATOM 0 HD3 PRO B 233 -9.417 -2.271 9.496 1.00 15.00 H new