USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= -0.205 (180deg=-1.26!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 93:sc= 0.789 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.95! C(o=-7.9!,f=-5.9!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.456 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -1.01 USER MOD Single : A 39 CYS SG : rot -69:sc= -6.27! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.914 4.667 2.522 1.00 0.00 N ATOM 100 CA LEU A 15 4.231 4.552 1.236 1.00 0.00 C ATOM 101 C LEU A 15 2.864 5.228 1.299 1.00 0.00 C ATOM 102 O LEU A 15 1.839 4.596 1.044 1.00 0.00 O ATOM 103 CB LEU A 15 4.046 3.076 0.864 1.00 0.00 C ATOM 104 CG LEU A 15 5.346 2.302 1.110 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.065 0.801 1.016 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.386 2.687 0.056 1.00 0.00 C ATOM 0 HA LEU A 15 4.842 5.043 0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.239 2.643 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.756 2.991 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 15 5.729 2.546 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.987 0.247 1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.326 0.521 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.681 0.564 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.308 2.134 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.005 2.445 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.587 3.757 0.117 1.00 0.00 H new ATOM 118 N SER A 16 2.857 6.515 1.640 1.00 0.00 N ATOM 119 CA SER A 16 1.607 7.265 1.731 1.00 0.00 C ATOM 120 C SER A 16 0.668 6.871 0.596 1.00 0.00 C ATOM 121 O SER A 16 -0.498 6.548 0.823 1.00 0.00 O ATOM 122 CB SER A 16 1.891 8.765 1.663 1.00 0.00 C ATOM 123 OG SER A 16 0.702 9.453 1.294 1.00 0.00 O ATOM 0 H SER A 16 3.694 7.056 1.856 1.00 0.00 H new ATOM 0 HA SER A 16 1.131 7.030 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.247 9.123 2.629 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.680 8.965 0.938 1.00 0.00 H new ATOM 0 HG SER A 16 0.881 10.416 1.251 1.00 0.00 H new ATOM 129 N LYS A 17 1.192 6.888 -0.623 1.00 0.00 N ATOM 130 CA LYS A 17 0.405 6.518 -1.791 1.00 0.00 C ATOM 131 C LYS A 17 1.335 6.255 -2.973 1.00 0.00 C ATOM 132 O LYS A 17 2.187 7.081 -3.298 1.00 0.00 O ATOM 133 CB LYS A 17 -0.582 7.645 -2.136 1.00 0.00 C ATOM 134 CG LYS A 17 -1.966 7.061 -2.438 1.00 0.00 C ATOM 135 CD LYS A 17 -1.903 6.227 -3.721 1.00 0.00 C ATOM 136 CE LYS A 17 -3.323 5.868 -4.165 1.00 0.00 C ATOM 137 NZ LYS A 17 -4.112 7.117 -4.362 1.00 0.00 N ATOM 0 H LYS A 17 2.155 7.153 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.160 5.612 -1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.649 8.347 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.219 8.205 -2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.300 6.442 -1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.694 7.864 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.395 6.786 -4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.323 5.320 -3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.292 5.295 -5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.801 5.237 -3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.841 6.957 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.567 7.385 -3.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.479 7.882 -4.671 1.00 0.00 H new ATOM 151 N TRP A 18 1.164 5.100 -3.606 1.00 0.00 N ATOM 152 CA TRP A 18 1.995 4.724 -4.748 1.00 0.00 C ATOM 153 C TRP A 18 1.120 4.501 -5.981 1.00 0.00 C ATOM 154 O TRP A 18 -0.095 4.343 -5.868 1.00 0.00 O ATOM 155 CB TRP A 18 2.762 3.431 -4.425 1.00 0.00 C ATOM 156 CG TRP A 18 4.127 3.742 -3.885 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.438 4.788 -3.084 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.368 3.005 -4.090 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.789 4.742 -2.790 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.405 3.661 -3.387 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.688 1.844 -4.813 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.715 3.178 -3.402 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.004 1.357 -4.831 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.015 2.022 -4.127 1.00 0.00 C ATOM 0 H TRP A 18 0.460 4.408 -3.350 1.00 0.00 H new ATOM 0 HA TRP A 18 2.703 5.528 -4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.203 2.844 -3.697 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.852 2.822 -5.324 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.744 5.537 -2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.271 5.424 -2.204 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.916 1.322 -5.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.491 3.695 -2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.238 0.464 -5.391 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.026 1.642 -4.144 1.00 0.00 H new ATOM 175 N LYS A 19 1.745 4.480 -7.155 1.00 0.00 N ATOM 176 CA LYS A 19 1.008 4.264 -8.397 1.00 0.00 C ATOM 177 C LYS A 19 1.074 2.793 -8.799 1.00 0.00 C ATOM 178 O LYS A 19 2.010 2.084 -8.434 1.00 0.00 O ATOM 179 CB LYS A 19 1.592 5.133 -9.517 1.00 0.00 C ATOM 180 CG LYS A 19 1.634 6.603 -9.069 1.00 0.00 C ATOM 181 CD LYS A 19 3.013 6.930 -8.491 1.00 0.00 C ATOM 182 CE LYS A 19 3.022 8.369 -7.973 1.00 0.00 C ATOM 183 NZ LYS A 19 4.429 8.804 -7.735 1.00 0.00 N ATOM 0 H LYS A 19 2.750 4.608 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.033 4.543 -8.236 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.596 4.791 -9.769 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.987 5.035 -10.418 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.420 7.257 -9.915 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.863 6.787 -8.321 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.253 6.240 -7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.779 6.803 -9.256 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.543 9.030 -8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.448 8.438 -7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.435 9.783 -7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.871 8.180 -7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.963 8.753 -8.626 1.00 0.00 H new ATOM 197 N TYR A 20 0.074 2.341 -9.545 1.00 0.00 N ATOM 198 CA TYR A 20 0.032 0.948 -9.982 1.00 0.00 C ATOM 199 C TYR A 20 1.291 0.593 -10.771 1.00 0.00 C ATOM 200 O TYR A 20 1.833 -0.505 -10.638 1.00 0.00 O ATOM 201 CB TYR A 20 -1.214 0.702 -10.853 1.00 0.00 C ATOM 202 CG TYR A 20 -2.087 1.935 -10.860 1.00 0.00 C ATOM 203 CD1 TYR A 20 -2.919 2.211 -9.768 1.00 0.00 C ATOM 204 CD2 TYR A 20 -2.065 2.803 -11.958 1.00 0.00 C ATOM 205 CE1 TYR A 20 -3.727 3.354 -9.775 1.00 0.00 C ATOM 206 CE2 TYR A 20 -2.872 3.947 -11.965 1.00 0.00 C ATOM 207 CZ TYR A 20 -3.704 4.222 -10.873 1.00 0.00 C ATOM 208 OH TYR A 20 -4.501 5.348 -10.879 1.00 0.00 O ATOM 0 H TYR A 20 -0.712 2.910 -9.858 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.018 0.313 -9.097 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.914 0.452 -11.871 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.775 -0.150 -10.468 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.937 1.542 -8.920 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.424 2.590 -12.801 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.369 3.566 -8.933 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.853 4.617 -12.812 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.364 5.842 -11.714 1.00 0.00 H new ATOM 218 N ALA A 21 1.746 1.529 -11.598 1.00 0.00 N ATOM 219 CA ALA A 21 2.934 1.309 -12.415 1.00 0.00 C ATOM 220 C ALA A 21 4.143 0.956 -11.553 1.00 0.00 C ATOM 221 O ALA A 21 4.699 -0.135 -11.667 1.00 0.00 O ATOM 222 CB ALA A 21 3.241 2.564 -13.233 1.00 0.00 C ATOM 0 H ALA A 21 1.312 2.444 -11.720 1.00 0.00 H new ATOM 0 HA ALA A 21 2.732 0.471 -13.083 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.129 2.394 -13.841 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.395 2.791 -13.882 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.418 3.403 -12.560 1.00 0.00 H new ATOM 228 N GLU A 22 4.554 1.890 -10.699 1.00 0.00 N ATOM 229 CA GLU A 22 5.710 1.662 -9.838 1.00 0.00 C ATOM 230 C GLU A 22 5.480 0.470 -8.914 1.00 0.00 C ATOM 231 O GLU A 22 6.407 -0.285 -8.623 1.00 0.00 O ATOM 232 CB GLU A 22 6.007 2.914 -9.006 1.00 0.00 C ATOM 233 CG GLU A 22 4.833 3.207 -8.071 1.00 0.00 C ATOM 234 CD GLU A 22 5.101 4.490 -7.292 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.973 5.237 -7.703 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.430 4.707 -6.299 1.00 0.00 O ATOM 0 H GLU A 22 4.110 2.801 -10.585 1.00 0.00 H new ATOM 0 HA GLU A 22 6.566 1.443 -10.476 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.918 2.768 -8.426 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.181 3.766 -9.664 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.913 3.306 -8.647 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.689 2.375 -7.381 1.00 0.00 H new ATOM 243 N LEU A 23 4.245 0.302 -8.451 1.00 0.00 N ATOM 244 CA LEU A 23 3.928 -0.808 -7.558 1.00 0.00 C ATOM 245 C LEU A 23 4.335 -2.132 -8.200 1.00 0.00 C ATOM 246 O LEU A 23 5.107 -2.901 -7.626 1.00 0.00 O ATOM 247 CB LEU A 23 2.420 -0.824 -7.256 1.00 0.00 C ATOM 248 CG LEU A 23 2.155 -0.306 -5.834 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.697 0.144 -5.717 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.421 -1.423 -4.821 1.00 0.00 C ATOM 0 H LEU A 23 3.457 0.910 -8.675 1.00 0.00 H new ATOM 0 HA LEU A 23 4.481 -0.678 -6.628 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.891 -0.205 -7.980 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.032 -1.837 -7.359 1.00 0.00 H new ATOM 0 HG LEU A 23 2.816 0.536 -5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.509 0.511 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.503 0.941 -6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.038 -0.699 -5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.232 -1.053 -3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.762 -2.266 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.459 -1.746 -4.900 1.00 0.00 H new ATOM 262 N ARG A 24 3.815 -2.390 -9.394 1.00 0.00 N ATOM 263 CA ARG A 24 4.130 -3.624 -10.103 1.00 0.00 C ATOM 264 C ARG A 24 5.622 -3.703 -10.408 1.00 0.00 C ATOM 265 O ARG A 24 6.271 -4.711 -10.126 1.00 0.00 O ATOM 266 CB ARG A 24 3.338 -3.694 -11.413 1.00 0.00 C ATOM 267 CG ARG A 24 3.501 -5.086 -12.049 1.00 0.00 C ATOM 268 CD ARG A 24 3.829 -4.941 -13.538 1.00 0.00 C ATOM 269 NE ARG A 24 2.724 -4.295 -14.239 1.00 0.00 N ATOM 270 CZ ARG A 24 1.701 -5.000 -14.711 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.670 -6.294 -14.550 1.00 0.00 N ATOM 272 NH2 ARG A 24 0.727 -4.397 -15.337 1.00 0.00 N ATOM 0 H ARG A 24 3.178 -1.766 -9.889 1.00 0.00 H new ATOM 0 HA ARG A 24 3.855 -4.464 -9.465 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.284 -3.493 -11.222 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.689 -2.926 -12.102 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.295 -5.636 -11.544 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.585 -5.663 -11.924 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.739 -4.355 -13.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.020 -5.922 -13.973 1.00 0.00 H new ATOM 0 HE ARG A 24 2.737 -3.283 -14.369 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.431 -6.766 -14.062 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.885 -6.834 -14.913 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.751 -3.385 -15.464 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.058 -4.938 -15.699 1.00 0.00 H new ATOM 286 N ASP A 25 6.157 -2.641 -10.991 1.00 0.00 N ATOM 287 CA ASP A 25 7.571 -2.609 -11.337 1.00 0.00 C ATOM 288 C ASP A 25 8.438 -2.886 -10.114 1.00 0.00 C ATOM 289 O ASP A 25 9.286 -3.779 -10.132 1.00 0.00 O ATOM 290 CB ASP A 25 7.934 -1.243 -11.923 1.00 0.00 C ATOM 291 CG ASP A 25 9.364 -1.263 -12.449 1.00 0.00 C ATOM 292 OD1 ASP A 25 10.269 -1.061 -11.656 1.00 0.00 O ATOM 293 OD2 ASP A 25 9.535 -1.481 -13.637 1.00 0.00 O ATOM 0 H ASP A 25 5.639 -1.796 -11.233 1.00 0.00 H new ATOM 0 HA ASP A 25 7.757 -3.386 -12.078 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.245 -0.990 -12.729 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.830 -0.472 -11.160 1.00 0.00 H new ATOM 298 N THR A 26 8.227 -2.115 -9.054 1.00 0.00 N ATOM 299 CA THR A 26 9.006 -2.283 -7.833 1.00 0.00 C ATOM 300 C THR A 26 8.864 -3.694 -7.271 1.00 0.00 C ATOM 301 O THR A 26 9.815 -4.245 -6.716 1.00 0.00 O ATOM 302 CB THR A 26 8.557 -1.272 -6.780 1.00 0.00 C ATOM 303 OG1 THR A 26 8.391 0.002 -7.389 1.00 0.00 O ATOM 304 CG2 THR A 26 9.615 -1.182 -5.680 1.00 0.00 C ATOM 0 H THR A 26 7.529 -1.373 -9.014 1.00 0.00 H new ATOM 0 HA THR A 26 10.053 -2.115 -8.084 1.00 0.00 H new ATOM 0 HB THR A 26 7.610 -1.591 -6.346 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.458 0.113 -7.666 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.297 -0.461 -4.927 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.741 -2.160 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.563 -0.861 -6.112 1.00 0.00 H new ATOM 312 N ILE A 27 7.675 -4.278 -7.402 1.00 0.00 N ATOM 313 CA ILE A 27 7.447 -5.623 -6.880 1.00 0.00 C ATOM 314 C ILE A 27 8.039 -6.676 -7.816 1.00 0.00 C ATOM 315 O ILE A 27 8.299 -7.807 -7.403 1.00 0.00 O ATOM 316 CB ILE A 27 5.937 -5.865 -6.672 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.707 -6.509 -5.297 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.377 -6.786 -7.766 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.250 -6.967 -5.173 1.00 0.00 C ATOM 0 H ILE A 27 6.868 -3.851 -7.856 1.00 0.00 H new ATOM 0 HA ILE A 27 7.949 -5.710 -5.916 1.00 0.00 H new ATOM 0 HB ILE A 27 5.421 -4.906 -6.726 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.377 -7.359 -5.167 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.941 -5.795 -4.507 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.311 -6.943 -7.599 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.528 -6.325 -8.742 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.894 -7.745 -7.734 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.094 -7.423 -4.195 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.588 -6.108 -5.283 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.030 -7.696 -5.953 1.00 0.00 H new ATOM 331 N ASN A 28 8.246 -6.303 -9.078 1.00 0.00 N ATOM 332 CA ASN A 28 8.803 -7.236 -10.058 1.00 0.00 C ATOM 333 C ASN A 28 10.265 -6.902 -10.364 1.00 0.00 C ATOM 334 O ASN A 28 10.924 -7.616 -11.119 1.00 0.00 O ATOM 335 CB ASN A 28 7.965 -7.199 -11.348 1.00 0.00 C ATOM 336 CG ASN A 28 8.714 -6.479 -12.465 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.155 -5.269 -12.263 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.902 -7.034 -13.547 1.00 0.00 N flip ATOM 0 H ASN A 28 8.040 -5.373 -9.444 1.00 0.00 H new ATOM 0 HA ASN A 28 8.769 -8.241 -9.637 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.727 -8.216 -11.661 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.018 -6.695 -11.156 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.556 -7.981 -13.702 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.404 -6.547 -14.289 1.00 0.00 H new ATOM 345 N THR A 29 10.768 -5.821 -9.769 1.00 0.00 N ATOM 346 CA THR A 29 12.158 -5.416 -9.987 1.00 0.00 C ATOM 347 C THR A 29 12.941 -5.485 -8.682 1.00 0.00 C ATOM 348 O THR A 29 14.034 -6.047 -8.630 1.00 0.00 O ATOM 349 CB THR A 29 12.219 -3.986 -10.540 1.00 0.00 C ATOM 350 OG1 THR A 29 11.465 -3.125 -9.698 1.00 0.00 O ATOM 351 CG2 THR A 29 11.647 -3.943 -11.964 1.00 0.00 C ATOM 0 H THR A 29 10.242 -5.215 -9.139 1.00 0.00 H new ATOM 0 HA THR A 29 12.602 -6.100 -10.710 1.00 0.00 H new ATOM 0 HB THR A 29 13.258 -3.658 -10.568 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.586 -3.523 -9.527 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.696 -2.923 -12.345 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.229 -4.600 -12.610 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.609 -4.275 -11.949 1.00 0.00 H new ATOM 359 N SER A 30 12.371 -4.912 -7.626 1.00 0.00 N ATOM 360 CA SER A 30 13.022 -4.916 -6.321 1.00 0.00 C ATOM 361 C SER A 30 12.567 -6.124 -5.511 1.00 0.00 C ATOM 362 O SER A 30 11.611 -6.807 -5.880 1.00 0.00 O ATOM 363 CB SER A 30 12.685 -3.624 -5.570 1.00 0.00 C ATOM 364 OG SER A 30 13.761 -2.707 -5.712 1.00 0.00 O ATOM 0 H SER A 30 11.466 -4.442 -7.648 1.00 0.00 H new ATOM 0 HA SER A 30 14.101 -4.976 -6.463 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.766 -3.189 -5.964 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.510 -3.837 -4.516 1.00 0.00 H new ATOM 0 HG SER A 30 13.549 -1.878 -5.234 1.00 0.00 H new ATOM 370 N CYS A 31 13.256 -6.387 -4.405 1.00 0.00 N ATOM 371 CA CYS A 31 12.907 -7.519 -3.556 1.00 0.00 C ATOM 372 C CYS A 31 13.441 -7.319 -2.142 1.00 0.00 C ATOM 373 O CYS A 31 14.639 -7.123 -1.941 1.00 0.00 O ATOM 374 CB CYS A 31 13.483 -8.809 -4.143 1.00 0.00 C ATOM 375 SG CYS A 31 12.803 -10.231 -3.255 1.00 0.00 S ATOM 0 H CYS A 31 14.051 -5.838 -4.079 1.00 0.00 H new ATOM 0 HA CYS A 31 11.820 -7.592 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.240 -8.879 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.570 -8.803 -4.064 1.00 0.00 H new ATOM 0 HG CYS A 31 13.290 -11.328 -3.755 1.00 0.00 H new ATOM 381 N ASP A 32 12.541 -7.376 -1.168 1.00 0.00 N ATOM 382 CA ASP A 32 12.923 -7.210 0.230 1.00 0.00 C ATOM 383 C ASP A 32 11.721 -7.458 1.134 1.00 0.00 C ATOM 384 O ASP A 32 10.630 -6.944 0.885 1.00 0.00 O ATOM 385 CB ASP A 32 13.470 -5.794 0.466 1.00 0.00 C ATOM 386 CG ASP A 32 14.561 -5.822 1.532 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.238 -6.102 2.674 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.702 -5.561 1.191 1.00 0.00 O ATOM 0 H ASP A 32 11.545 -7.535 -1.319 1.00 0.00 H new ATOM 0 HA ASP A 32 13.702 -7.934 0.468 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.871 -5.391 -0.464 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.663 -5.132 0.779 1.00 0.00 H new ATOM 393 N ILE A 33 11.927 -8.250 2.181 1.00 0.00 N ATOM 394 CA ILE A 33 10.850 -8.565 3.114 1.00 0.00 C ATOM 395 C ILE A 33 9.967 -7.342 3.354 1.00 0.00 C ATOM 396 O ILE A 33 8.745 -7.458 3.442 1.00 0.00 O ATOM 397 CB ILE A 33 11.439 -9.039 4.447 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.674 -8.191 4.796 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.846 -10.511 4.333 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.814 -8.083 6.317 1.00 0.00 C ATOM 0 H ILE A 33 12.823 -8.683 2.404 1.00 0.00 H new ATOM 0 HA ILE A 33 10.240 -9.357 2.680 1.00 0.00 H new ATOM 0 HB ILE A 33 10.691 -8.929 5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.570 -8.643 4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.580 -7.197 4.358 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.265 -10.847 5.282 1.00 0.00 H new ATOM 0 HG22 ILE A 33 10.970 -11.113 4.089 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.593 -10.622 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.690 -7.482 6.560 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.923 -7.611 6.732 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.928 -9.080 6.744 1.00 0.00 H new ATOM 412 N GLU A 34 10.594 -6.176 3.464 1.00 0.00 N ATOM 413 CA GLU A 34 9.854 -4.941 3.702 1.00 0.00 C ATOM 414 C GLU A 34 9.135 -4.479 2.436 1.00 0.00 C ATOM 415 O GLU A 34 7.935 -4.207 2.460 1.00 0.00 O ATOM 416 CB GLU A 34 10.810 -3.843 4.183 1.00 0.00 C ATOM 417 CG GLU A 34 11.959 -4.472 4.978 1.00 0.00 C ATOM 418 CD GLU A 34 12.570 -3.439 5.922 1.00 0.00 C ATOM 419 OE1 GLU A 34 11.898 -3.058 6.866 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.700 -3.045 5.684 1.00 0.00 O ATOM 0 H GLU A 34 11.605 -6.059 3.393 1.00 0.00 H new ATOM 0 HA GLU A 34 9.106 -5.136 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.204 -3.291 3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.273 -3.127 4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.593 -5.326 5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.721 -4.848 4.295 1.00 0.00 H new ATOM 427 N LEU A 35 9.874 -4.384 1.334 1.00 0.00 N ATOM 428 CA LEU A 35 9.284 -3.944 0.073 1.00 0.00 C ATOM 429 C LEU A 35 8.067 -4.801 -0.268 1.00 0.00 C ATOM 430 O LEU A 35 6.985 -4.280 -0.538 1.00 0.00 O ATOM 431 CB LEU A 35 10.321 -4.047 -1.059 1.00 0.00 C ATOM 432 CG LEU A 35 10.154 -2.895 -2.071 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.669 -2.672 -2.397 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.747 -1.598 -1.501 1.00 0.00 C ATOM 0 H LEU A 35 10.869 -4.602 1.287 1.00 0.00 H new ATOM 0 HA LEU A 35 8.970 -2.906 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.326 -4.023 -0.639 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.212 -5.003 -1.571 1.00 0.00 H new ATOM 0 HG LEU A 35 10.683 -3.167 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.572 -1.855 -3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.250 -3.582 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.130 -2.420 -1.484 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.623 -0.792 -2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.232 -1.338 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.808 -1.742 -1.297 1.00 0.00 H new ATOM 446 N LEU A 36 8.256 -6.117 -0.262 1.00 0.00 N ATOM 447 CA LEU A 36 7.172 -7.039 -0.580 1.00 0.00 C ATOM 448 C LEU A 36 6.068 -6.968 0.471 1.00 0.00 C ATOM 449 O LEU A 36 4.897 -6.788 0.139 1.00 0.00 O ATOM 450 CB LEU A 36 7.710 -8.469 -0.668 1.00 0.00 C ATOM 451 CG LEU A 36 8.968 -8.492 -1.541 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.444 -9.936 -1.709 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.651 -7.896 -2.919 1.00 0.00 C ATOM 0 H LEU A 36 9.145 -6.567 -0.042 1.00 0.00 H new ATOM 0 HA LEU A 36 6.751 -6.749 -1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.940 -8.844 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.951 -9.129 -1.089 1.00 0.00 H new ATOM 0 HG LEU A 36 9.750 -7.902 -1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.339 -9.954 -2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.672 -10.360 -0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.660 -10.524 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.548 -7.914 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.868 -8.484 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.312 -6.867 -2.801 1.00 0.00 H new ATOM 465 N ALA A 37 6.443 -7.111 1.739 1.00 0.00 N ATOM 466 CA ALA A 37 5.461 -7.059 2.818 1.00 0.00 C ATOM 467 C ALA A 37 4.628 -5.785 2.714 1.00 0.00 C ATOM 468 O ALA A 37 3.400 -5.829 2.773 1.00 0.00 O ATOM 469 CB ALA A 37 6.164 -7.101 4.175 1.00 0.00 C ATOM 0 H ALA A 37 7.405 -7.262 2.042 1.00 0.00 H new ATOM 0 HA ALA A 37 4.804 -7.924 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.421 -7.062 4.971 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.737 -8.024 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.836 -6.247 4.263 1.00 0.00 H new ATOM 475 N ALA A 38 5.307 -4.654 2.555 1.00 0.00 N ATOM 476 CA ALA A 38 4.620 -3.376 2.443 1.00 0.00 C ATOM 477 C ALA A 38 3.774 -3.335 1.173 1.00 0.00 C ATOM 478 O ALA A 38 2.625 -2.894 1.196 1.00 0.00 O ATOM 479 CB ALA A 38 5.639 -2.233 2.425 1.00 0.00 C ATOM 0 H ALA A 38 6.324 -4.597 2.501 1.00 0.00 H new ATOM 0 HA ALA A 38 3.964 -3.258 3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.116 -1.280 2.341 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.219 -2.248 3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.308 -2.356 1.574 1.00 0.00 H new ATOM 485 N CYS A 39 4.348 -3.803 0.067 1.00 0.00 N ATOM 486 CA CYS A 39 3.631 -3.819 -1.202 1.00 0.00 C ATOM 487 C CYS A 39 2.335 -4.610 -1.066 1.00 0.00 C ATOM 488 O CYS A 39 1.262 -4.134 -1.437 1.00 0.00 O ATOM 489 CB CYS A 39 4.502 -4.449 -2.293 1.00 0.00 C ATOM 490 SG CYS A 39 3.716 -4.202 -3.905 1.00 0.00 S ATOM 0 H CYS A 39 5.298 -4.172 0.025 1.00 0.00 H new ATOM 0 HA CYS A 39 3.396 -2.791 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.495 -3.999 -2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.634 -5.514 -2.099 1.00 0.00 H new ATOM 0 HG CYS A 39 2.635 -4.921 -3.975 1.00 0.00 H new ATOM 496 N ARG A 40 2.445 -5.821 -0.529 1.00 0.00 N ATOM 497 CA ARG A 40 1.278 -6.673 -0.342 1.00 0.00 C ATOM 498 C ARG A 40 0.254 -5.985 0.555 1.00 0.00 C ATOM 499 O ARG A 40 -0.945 -6.015 0.281 1.00 0.00 O ATOM 500 CB ARG A 40 1.699 -8.005 0.283 1.00 0.00 C ATOM 501 CG ARG A 40 2.436 -8.851 -0.759 1.00 0.00 C ATOM 502 CD ARG A 40 3.301 -9.899 -0.054 1.00 0.00 C ATOM 503 NE ARG A 40 2.505 -10.642 0.917 1.00 0.00 N ATOM 504 CZ ARG A 40 3.006 -11.695 1.553 1.00 0.00 C ATOM 505 NH1 ARG A 40 4.230 -12.081 1.311 1.00 0.00 N ATOM 506 NH2 ARG A 40 2.277 -12.343 2.418 1.00 0.00 N ATOM 0 H ARG A 40 3.325 -6.232 -0.218 1.00 0.00 H new ATOM 0 HA ARG A 40 0.824 -6.859 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.344 -7.827 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.822 -8.541 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.719 -9.341 -1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.059 -8.213 -1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.724 -10.585 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.138 -9.412 0.447 1.00 0.00 H new ATOM 0 HE ARG A 40 1.548 -10.348 1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.800 -11.574 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.616 -12.889 1.799 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.321 -12.042 2.607 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.663 -13.152 2.906 1.00 0.00 H new ATOM 520 N GLU A 41 0.738 -5.363 1.626 1.00 0.00 N ATOM 521 CA GLU A 41 -0.145 -4.667 2.555 1.00 0.00 C ATOM 522 C GLU A 41 -0.899 -3.553 1.836 1.00 0.00 C ATOM 523 O GLU A 41 -2.068 -3.294 2.125 1.00 0.00 O ATOM 524 CB GLU A 41 0.669 -4.076 3.708 1.00 0.00 C ATOM 525 CG GLU A 41 1.093 -5.194 4.661 1.00 0.00 C ATOM 526 CD GLU A 41 -0.096 -5.635 5.510 1.00 0.00 C ATOM 527 OE1 GLU A 41 -1.182 -5.129 5.279 1.00 0.00 O ATOM 528 OE2 GLU A 41 0.097 -6.474 6.374 1.00 0.00 O ATOM 0 H GLU A 41 1.728 -5.327 1.870 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.865 -5.383 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.548 -3.562 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.076 -3.334 4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.479 -6.041 4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.901 -4.847 5.305 1.00 0.00 H new ATOM 535 N GLU A 42 -0.224 -2.895 0.899 1.00 0.00 N ATOM 536 CA GLU A 42 -0.841 -1.811 0.144 1.00 0.00 C ATOM 537 C GLU A 42 -1.930 -2.354 -0.777 1.00 0.00 C ATOM 538 O GLU A 42 -3.033 -1.812 -0.835 1.00 0.00 O ATOM 539 CB GLU A 42 0.218 -1.085 -0.688 1.00 0.00 C ATOM 540 CG GLU A 42 1.108 -0.250 0.234 1.00 0.00 C ATOM 541 CD GLU A 42 0.354 0.991 0.702 1.00 0.00 C ATOM 542 OE1 GLU A 42 0.327 1.958 -0.042 1.00 0.00 O ATOM 543 OE2 GLU A 42 -0.183 0.955 1.797 1.00 0.00 O ATOM 0 H GLU A 42 0.744 -3.092 0.646 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.291 -1.112 0.849 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.822 -1.807 -1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.262 -0.443 -1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.415 -0.845 1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.017 0.043 -0.292 1.00 0.00 H new