USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot 128:sc= -0.44 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -5.51! C(o=-5.2!,f=-3.4!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.768 K(o=-5.2,f=-10!) USER MOD Set 2.1: A 11 CYS SG : rot -10:sc= 0.244 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.775 USER MOD Set 2.3: A 31 CYS SG : rot -83:sc= 1.07 USER MOD Set 2.4: A 34 CYS SG : rot 87:sc= -2.05 USER MOD Single : A 12 CYS SG : rot -36:sc= 0.126 USER MOD Single : A 15 ASN : amide:sc= -1.53 X(o=-1.5,f=-1) USER MOD Single : A 19 THR OG1 : rot -37:sc= 1.01 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -4.21! K(o=-4.2!,f=-1) USER MOD Single : A 45 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00203) USER MOD Single : A 48 GLN : amide:sc= -2.76 X(o=-2.8,f=-2.8!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0288 USER MOD Single : A 50 SER OG : rot 24:sc= 0.269 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.250 -8.989 7.844 1.00 0.00 N ATOM 86 CA PRO A 9 -7.785 -8.229 6.710 1.00 0.00 C ATOM 87 C PRO A 9 -8.169 -6.805 7.096 1.00 0.00 C ATOM 88 O PRO A 9 -8.215 -5.913 6.249 1.00 0.00 O ATOM 89 CB PRO A 9 -9.026 -9.027 6.304 1.00 0.00 C ATOM 90 CG PRO A 9 -9.440 -9.742 7.543 1.00 0.00 C ATOM 91 CD PRO A 9 -8.170 -10.050 8.287 1.00 0.00 C ATOM 0 HA PRO A 9 -7.052 -8.118 5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.818 -8.371 5.943 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.801 -9.727 5.500 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.106 -9.124 8.146 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.983 -10.656 7.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.321 -10.027 9.366 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.790 -11.041 8.040 1.00 0.00 H new ATOM 99 N TRP A 10 -8.444 -6.599 8.379 1.00 0.00 N ATOM 100 CA TRP A 10 -8.824 -5.281 8.877 1.00 0.00 C ATOM 101 C TRP A 10 -7.656 -4.613 9.594 1.00 0.00 C ATOM 102 O TRP A 10 -6.584 -5.200 9.736 1.00 0.00 O ATOM 103 CB TRP A 10 -10.021 -5.397 9.823 1.00 0.00 C ATOM 104 CG TRP A 10 -10.094 -6.716 10.529 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.069 -7.372 11.151 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.254 -7.542 10.685 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.522 -8.554 11.683 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.859 -8.682 11.413 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.587 -7.428 10.284 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.750 -9.699 11.743 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.471 -8.438 10.612 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.050 -9.561 11.337 1.00 0.00 C ATOM 0 H TRP A 10 -8.411 -7.327 9.093 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.103 -4.663 8.023 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.968 -4.599 10.564 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.939 -5.245 9.256 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.052 -7.013 11.215 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.954 -9.228 12.197 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.921 -6.565 9.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.427 -10.566 12.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.503 -8.361 10.305 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.765 -10.333 11.580 1.00 0.00 H new ATOM 123 N CYS A 11 -7.871 -3.381 10.044 1.00 0.00 N ATOM 124 CA CYS A 11 -6.836 -2.632 10.746 1.00 0.00 C ATOM 125 C CYS A 11 -6.186 -3.487 11.830 1.00 0.00 C ATOM 126 O CYS A 11 -6.874 -4.090 12.655 1.00 0.00 O ATOM 127 CB CYS A 11 -7.428 -1.365 11.367 1.00 0.00 C ATOM 128 SG CYS A 11 -6.188 -0.244 12.093 1.00 0.00 S ATOM 0 H CYS A 11 -8.753 -2.880 9.935 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.071 -2.351 10.022 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.987 -0.825 10.602 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.141 -1.651 12.140 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.034 -0.841 12.133 1.00 0.00 H new ATOM 133 N CYS A 12 -4.859 -3.534 11.822 1.00 0.00 N ATOM 134 CA CYS A 12 -4.115 -4.315 12.803 1.00 0.00 C ATOM 135 C CYS A 12 -4.258 -3.715 14.198 1.00 0.00 C ATOM 136 O CYS A 12 -3.720 -4.244 15.171 1.00 0.00 O ATOM 137 CB CYS A 12 -2.638 -4.388 12.415 1.00 0.00 C ATOM 138 SG CYS A 12 -1.657 -5.503 13.447 1.00 0.00 S ATOM 0 H CYS A 12 -4.276 -3.040 11.147 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.529 -5.323 12.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.562 -4.710 11.377 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.209 -3.387 12.470 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.087 -5.451 14.673 1.00 0.00 H new ATOM 144 N ILE A 13 -4.985 -2.606 14.287 1.00 0.00 N ATOM 145 CA ILE A 13 -5.198 -1.933 15.562 1.00 0.00 C ATOM 146 C ILE A 13 -6.602 -2.198 16.096 1.00 0.00 C ATOM 147 O ILE A 13 -6.774 -2.847 17.128 1.00 0.00 O ATOM 148 CB ILE A 13 -4.986 -0.413 15.439 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.576 -0.112 14.927 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.224 0.266 16.780 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.521 -0.142 16.010 1.00 0.00 C ATOM 0 H ILE A 13 -5.436 -2.155 13.491 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.464 -2.338 16.259 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.705 -0.018 14.721 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.315 -0.838 14.157 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.572 0.870 14.454 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.070 1.340 16.676 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.246 0.076 17.108 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.527 -0.131 17.518 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.547 0.080 15.575 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.758 0.603 16.769 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.497 -1.131 16.467 1.00 0.00 H new ATOM 163 N CYS A 14 -7.604 -1.692 15.385 1.00 0.00 N ATOM 164 CA CYS A 14 -8.995 -1.874 15.785 1.00 0.00 C ATOM 165 C CYS A 14 -9.595 -3.108 15.118 1.00 0.00 C ATOM 166 O CYS A 14 -10.496 -3.744 15.663 1.00 0.00 O ATOM 167 CB CYS A 14 -9.817 -0.635 15.425 1.00 0.00 C ATOM 168 SG CYS A 14 -9.533 -0.019 13.734 1.00 0.00 S ATOM 0 H CYS A 14 -7.479 -1.152 14.528 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.021 -2.018 16.865 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.875 -0.868 15.542 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.585 0.160 16.134 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.274 1.028 13.524 1.00 0.00 H new ATOM 173 N ASN A 15 -9.089 -3.440 13.935 1.00 0.00 N ATOM 174 CA ASN A 15 -9.575 -4.598 13.193 1.00 0.00 C ATOM 175 C ASN A 15 -11.000 -4.368 12.699 1.00 0.00 C ATOM 176 O ASN A 15 -11.800 -5.300 12.629 1.00 0.00 O ATOM 177 CB ASN A 15 -9.523 -5.850 14.070 1.00 0.00 C ATOM 178 CG ASN A 15 -8.305 -5.874 14.972 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.420 -5.759 16.193 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.128 -6.023 14.375 1.00 0.00 N ATOM 0 H ASN A 15 -8.343 -2.924 13.469 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.928 -4.742 12.328 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.425 -5.900 14.680 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.518 -6.735 13.434 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.273 -6.046 14.931 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.079 -6.115 13.360 1.00 0.00 H new ATOM 187 N GLU A 16 -11.308 -3.121 12.357 1.00 0.00 N ATOM 188 CA GLU A 16 -12.637 -2.769 11.870 1.00 0.00 C ATOM 189 C GLU A 16 -12.659 -2.706 10.346 1.00 0.00 C ATOM 190 O GLU A 16 -13.428 -3.415 9.696 1.00 0.00 O ATOM 191 CB GLU A 16 -13.079 -1.425 12.453 1.00 0.00 C ATOM 192 CG GLU A 16 -13.354 -1.470 13.947 1.00 0.00 C ATOM 193 CD GLU A 16 -14.040 -0.216 14.452 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.958 0.822 13.764 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.659 -0.273 15.535 1.00 0.00 O ATOM 0 H GLU A 16 -10.656 -2.338 12.408 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.331 -3.544 12.195 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.306 -0.682 12.257 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.979 -1.093 11.936 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.977 -2.336 14.172 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.414 -1.606 14.482 1.00 0.00 H new ATOM 202 N ASP A 17 -11.810 -1.854 9.783 1.00 0.00 N ATOM 203 CA ASP A 17 -11.730 -1.698 8.335 1.00 0.00 C ATOM 204 C ASP A 17 -10.401 -1.069 7.928 1.00 0.00 C ATOM 205 O ASP A 17 -10.192 0.131 8.102 1.00 0.00 O ATOM 206 CB ASP A 17 -12.891 -0.839 7.829 1.00 0.00 C ATOM 207 CG ASP A 17 -13.278 -1.173 6.401 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.994 -2.306 5.959 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.864 -0.301 5.726 1.00 0.00 O ATOM 0 H ASP A 17 -11.167 -1.260 10.307 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.796 -2.688 7.883 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.754 -0.981 8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.615 0.214 7.891 1.00 0.00 H new ATOM 214 N ALA A 18 -9.506 -1.889 7.387 1.00 0.00 N ATOM 215 CA ALA A 18 -8.198 -1.414 6.955 1.00 0.00 C ATOM 216 C ALA A 18 -8.282 -0.737 5.591 1.00 0.00 C ATOM 217 O ALA A 18 -8.703 -1.348 4.608 1.00 0.00 O ATOM 218 CB ALA A 18 -7.205 -2.566 6.914 1.00 0.00 C ATOM 0 H ALA A 18 -9.663 -2.886 7.238 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.851 -0.675 7.677 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.232 -2.196 6.590 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.114 -3.003 7.908 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.557 -3.325 6.215 1.00 0.00 H new ATOM 224 N THR A 19 -7.881 0.529 5.537 1.00 0.00 N ATOM 225 CA THR A 19 -7.913 1.289 4.294 1.00 0.00 C ATOM 226 C THR A 19 -6.505 1.641 3.828 1.00 0.00 C ATOM 227 O THR A 19 -6.326 2.427 2.897 1.00 0.00 O ATOM 228 CB THR A 19 -8.728 2.587 4.450 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.836 3.253 3.187 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.079 3.515 5.465 1.00 0.00 C ATOM 0 H THR A 19 -7.530 1.050 6.341 1.00 0.00 H new ATOM 0 HA THR A 19 -8.392 0.654 3.548 1.00 0.00 H new ATOM 0 HB THR A 19 -9.724 2.324 4.807 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.995 3.155 2.693 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.672 4.425 5.558 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.026 3.016 6.433 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.073 3.771 5.133 1.00 0.00 H new ATOM 238 N LEU A 20 -5.507 1.053 4.479 1.00 0.00 N ATOM 239 CA LEU A 20 -4.113 1.304 4.130 1.00 0.00 C ATOM 240 C LEU A 20 -3.245 0.091 4.451 1.00 0.00 C ATOM 241 O LEU A 20 -3.585 -0.717 5.316 1.00 0.00 O ATOM 242 CB LEU A 20 -3.592 2.531 4.880 1.00 0.00 C ATOM 243 CG LEU A 20 -4.495 3.765 4.857 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.183 4.676 6.034 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.339 4.516 3.543 1.00 0.00 C ATOM 0 H LEU A 20 -5.637 0.399 5.251 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.060 1.492 3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.420 2.251 5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.625 2.805 4.459 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.530 3.436 4.943 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.835 5.549 6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.347 4.135 6.966 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.143 4.998 5.979 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.989 5.391 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.303 4.834 3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.613 3.862 2.715 1.00 0.00 H new ATOM 257 N ARG A 21 -2.122 -0.028 3.750 1.00 0.00 N ATOM 258 CA ARG A 21 -1.205 -1.142 3.961 1.00 0.00 C ATOM 259 C ARG A 21 0.234 -0.647 4.073 1.00 0.00 C ATOM 260 O ARG A 21 0.846 -0.254 3.079 1.00 0.00 O ATOM 261 CB ARG A 21 -1.321 -2.150 2.817 1.00 0.00 C ATOM 262 CG ARG A 21 -0.301 -3.274 2.890 1.00 0.00 C ATOM 263 CD ARG A 21 -0.573 -4.342 1.842 1.00 0.00 C ATOM 264 NE ARG A 21 0.272 -5.519 2.027 1.00 0.00 N ATOM 265 CZ ARG A 21 0.551 -6.383 1.058 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.056 -6.203 -0.159 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.328 -7.430 1.305 1.00 0.00 N ATOM 0 H ARG A 21 -1.825 0.633 3.032 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.477 -1.632 4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.323 -2.579 2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.204 -1.626 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.700 -2.868 2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.323 -3.723 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.621 -4.637 1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.403 -3.927 0.849 1.00 0.00 H new ATOM 0 HE ARG A 21 0.670 -5.686 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.541 -5.399 -0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.272 -6.869 -0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.711 -7.571 2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.542 -8.093 0.560 1.00 0.00 H new ATOM 281 N CYS A 22 0.769 -0.667 5.290 1.00 0.00 N ATOM 282 CA CYS A 22 2.135 -0.220 5.533 1.00 0.00 C ATOM 283 C CYS A 22 3.142 -1.261 5.052 1.00 0.00 C ATOM 284 O CYS A 22 3.090 -2.422 5.456 1.00 0.00 O ATOM 285 CB CYS A 22 2.344 0.059 7.023 1.00 0.00 C ATOM 286 SG CYS A 22 3.952 0.818 7.418 1.00 0.00 S ATOM 0 H CYS A 22 0.276 -0.988 6.123 1.00 0.00 H new ATOM 0 HA CYS A 22 2.296 0.700 4.972 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.548 0.716 7.374 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.251 -0.877 7.574 1.00 0.00 H new ATOM 0 HG CYS A 22 3.763 1.888 8.132 1.00 0.00 H new ATOM 291 N ALA A 23 4.057 -0.835 4.188 1.00 0.00 N ATOM 292 CA ALA A 23 5.077 -1.728 3.653 1.00 0.00 C ATOM 293 C ALA A 23 6.224 -1.906 4.643 1.00 0.00 C ATOM 294 O ALA A 23 6.827 -2.975 4.724 1.00 0.00 O ATOM 295 CB ALA A 23 5.599 -1.199 2.326 1.00 0.00 C ATOM 0 H ALA A 23 4.113 0.123 3.843 1.00 0.00 H new ATOM 0 HA ALA A 23 4.620 -2.704 3.487 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.360 -1.876 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.777 -1.130 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.034 -0.211 2.474 1.00 0.00 H new ATOM 301 N GLY A 24 6.521 -0.849 5.393 1.00 0.00 N ATOM 302 CA GLY A 24 7.596 -0.910 6.367 1.00 0.00 C ATOM 303 C GLY A 24 7.234 -1.744 7.580 1.00 0.00 C ATOM 304 O GLY A 24 8.110 -2.187 8.322 1.00 0.00 O ATOM 0 H GLY A 24 6.037 0.048 5.344 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.486 -1.327 5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.849 0.101 6.687 1.00 0.00 H new ATOM 308 N CYS A 25 5.938 -1.957 7.783 1.00 0.00 N ATOM 309 CA CYS A 25 5.460 -2.741 8.916 1.00 0.00 C ATOM 310 C CYS A 25 5.089 -4.156 8.480 1.00 0.00 C ATOM 311 O CYS A 25 4.251 -4.809 9.103 1.00 0.00 O ATOM 312 CB CYS A 25 4.252 -2.060 9.561 1.00 0.00 C ATOM 313 SG CYS A 25 4.683 -0.817 10.821 1.00 0.00 S ATOM 0 H CYS A 25 5.200 -1.598 7.178 1.00 0.00 H new ATOM 0 HA CYS A 25 6.265 -2.805 9.648 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.660 -1.581 8.781 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.621 -2.822 10.019 1.00 0.00 H new ATOM 0 HG CYS A 25 3.595 -0.296 11.306 1.00 0.00 H new ATOM 318 N ASP A 26 5.718 -4.622 7.407 1.00 0.00 N ATOM 319 CA ASP A 26 5.455 -5.959 6.888 1.00 0.00 C ATOM 320 C ASP A 26 4.060 -6.040 6.275 1.00 0.00 C ATOM 321 O ASP A 26 3.346 -7.024 6.459 1.00 0.00 O ATOM 322 CB ASP A 26 5.597 -6.999 8.000 1.00 0.00 C ATOM 323 CG ASP A 26 5.586 -8.419 7.471 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.528 -8.786 6.737 1.00 0.00 O ATOM 325 OD2 ASP A 26 4.635 -9.164 7.789 1.00 0.00 O ATOM 0 H ASP A 26 6.413 -4.094 6.880 1.00 0.00 H new ATOM 0 HA ASP A 26 6.188 -6.169 6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.527 -6.823 8.541 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.784 -6.875 8.715 1.00 0.00 H new ATOM 330 N GLY A 27 3.678 -4.996 5.545 1.00 0.00 N ATOM 331 CA GLY A 27 2.370 -4.968 4.917 1.00 0.00 C ATOM 332 C GLY A 27 1.242 -4.925 5.929 1.00 0.00 C ATOM 333 O GLY A 27 0.154 -5.444 5.678 1.00 0.00 O ATOM 0 H GLY A 27 4.251 -4.169 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.302 -4.097 4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.254 -5.849 4.286 1.00 0.00 H new ATOM 337 N ASP A 28 1.502 -4.307 7.076 1.00 0.00 N ATOM 338 CA ASP A 28 0.500 -4.198 8.130 1.00 0.00 C ATOM 339 C ASP A 28 -0.631 -3.264 7.711 1.00 0.00 C ATOM 340 O ASP A 28 -0.415 -2.072 7.490 1.00 0.00 O ATOM 341 CB ASP A 28 1.142 -3.695 9.423 1.00 0.00 C ATOM 342 CG ASP A 28 1.855 -4.796 10.183 1.00 0.00 C ATOM 343 OD1 ASP A 28 2.102 -5.864 9.586 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.166 -4.590 11.375 1.00 0.00 O ATOM 0 H ASP A 28 2.398 -3.874 7.300 1.00 0.00 H new ATOM 0 HA ASP A 28 0.082 -5.189 8.303 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.852 -2.902 9.188 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.374 -3.257 10.060 1.00 0.00 H new ATOM 349 N LEU A 29 -1.835 -3.813 7.603 1.00 0.00 N ATOM 350 CA LEU A 29 -3.001 -3.029 7.209 1.00 0.00 C ATOM 351 C LEU A 29 -3.453 -2.118 8.345 1.00 0.00 C ATOM 352 O LEU A 29 -3.603 -2.558 9.485 1.00 0.00 O ATOM 353 CB LEU A 29 -4.147 -3.955 6.796 1.00 0.00 C ATOM 354 CG LEU A 29 -3.803 -5.029 5.764 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.004 -5.926 5.506 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.323 -4.391 4.468 1.00 0.00 C ATOM 0 H LEU A 29 -2.030 -4.798 7.783 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.720 -2.407 6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.530 -4.448 7.690 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.957 -3.343 6.398 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.996 -5.643 6.163 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.740 -6.684 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.302 -6.412 6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.832 -5.326 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.083 -5.171 3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.108 -3.752 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.434 -3.792 4.665 1.00 0.00 H new ATOM 368 N TYR A 30 -3.671 -0.847 8.026 1.00 0.00 N ATOM 369 CA TYR A 30 -4.106 0.127 9.020 1.00 0.00 C ATOM 370 C TYR A 30 -5.303 0.926 8.513 1.00 0.00 C ATOM 371 O TYR A 30 -5.663 0.848 7.338 1.00 0.00 O ATOM 372 CB TYR A 30 -2.958 1.075 9.372 1.00 0.00 C ATOM 373 CG TYR A 30 -1.947 0.475 10.323 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.154 0.503 11.697 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.784 -0.119 9.848 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.233 -0.043 12.569 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.142 -0.669 10.713 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.087 -0.628 12.073 1.00 0.00 C ATOM 379 OH TYR A 30 0.834 -1.174 12.938 1.00 0.00 O ATOM 0 H TYR A 30 -3.554 -0.467 7.087 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.408 -0.416 9.916 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.450 1.373 8.455 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.370 1.981 9.817 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.051 0.960 12.089 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.601 -0.151 8.784 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.409 -0.012 13.634 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.040 -1.128 10.327 1.00 0.00 H new ATOM 0 HH TYR A 30 1.583 -1.546 12.427 1.00 0.00 H new ATOM 389 N CYS A 31 -5.915 1.695 9.408 1.00 0.00 N ATOM 390 CA CYS A 31 -7.071 2.509 9.054 1.00 0.00 C ATOM 391 C CYS A 31 -6.664 3.962 8.827 1.00 0.00 C ATOM 392 O CYS A 31 -5.478 4.290 8.808 1.00 0.00 O ATOM 393 CB CYS A 31 -8.132 2.430 10.153 1.00 0.00 C ATOM 394 SG CYS A 31 -7.517 2.864 11.812 1.00 0.00 S ATOM 0 H CYS A 31 -5.629 1.771 10.384 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.489 2.118 8.126 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.956 3.096 9.897 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.537 1.418 10.180 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.942 1.828 12.347 1.00 0.00 H new ATOM 399 N ALA A 32 -7.657 4.829 8.656 1.00 0.00 N ATOM 400 CA ALA A 32 -7.403 6.247 8.433 1.00 0.00 C ATOM 401 C ALA A 32 -7.227 6.987 9.754 1.00 0.00 C ATOM 402 O ALA A 32 -6.858 8.162 9.774 1.00 0.00 O ATOM 403 CB ALA A 32 -8.535 6.865 7.626 1.00 0.00 C ATOM 0 H ALA A 32 -8.645 4.574 8.668 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.476 6.341 7.868 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.332 7.924 7.467 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.612 6.361 6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.473 6.753 8.170 1.00 0.00 H new ATOM 409 N ARG A 33 -7.494 6.294 10.856 1.00 0.00 N ATOM 410 CA ARG A 33 -7.367 6.887 12.182 1.00 0.00 C ATOM 411 C ARG A 33 -6.093 6.408 12.872 1.00 0.00 C ATOM 412 O ARG A 33 -5.092 7.124 12.918 1.00 0.00 O ATOM 413 CB ARG A 33 -8.585 6.539 13.039 1.00 0.00 C ATOM 414 CG ARG A 33 -8.588 7.219 14.398 1.00 0.00 C ATOM 415 CD ARG A 33 -7.870 6.379 15.443 1.00 0.00 C ATOM 416 NE ARG A 33 -7.993 6.949 16.782 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.017 6.705 17.592 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.001 5.907 17.202 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.058 7.261 18.797 1.00 0.00 N ATOM 0 H ARG A 33 -7.800 5.321 10.857 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.312 7.969 12.064 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.490 6.819 12.500 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.621 5.459 13.182 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.106 8.194 14.319 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.616 7.396 14.715 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.280 5.369 15.440 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.816 6.296 15.180 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.253 7.568 17.113 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.973 5.478 16.277 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.786 5.722 17.827 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.303 7.876 19.101 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.845 7.073 19.419 1.00 0.00 H new ATOM 433 N CYS A 34 -6.137 5.192 13.407 1.00 0.00 N ATOM 434 CA CYS A 34 -4.988 4.617 14.096 1.00 0.00 C ATOM 435 C CYS A 34 -3.688 4.987 13.387 1.00 0.00 C ATOM 436 O CYS A 34 -2.671 5.249 14.029 1.00 0.00 O ATOM 437 CB CYS A 34 -5.124 3.095 14.175 1.00 0.00 C ATOM 438 SG CYS A 34 -6.666 2.526 14.961 1.00 0.00 S ATOM 0 H CYS A 34 -6.957 4.586 13.376 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.959 5.025 15.106 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.069 2.683 13.167 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.276 2.693 14.730 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.607 2.454 14.067 1.00 0.00 H new ATOM 443 N PHE A 35 -3.730 5.005 12.059 1.00 0.00 N ATOM 444 CA PHE A 35 -2.556 5.341 11.262 1.00 0.00 C ATOM 445 C PHE A 35 -2.157 6.799 11.469 1.00 0.00 C ATOM 446 O PHE A 35 -1.059 7.093 11.942 1.00 0.00 O ATOM 447 CB PHE A 35 -2.828 5.081 9.779 1.00 0.00 C ATOM 448 CG PHE A 35 -1.617 5.255 8.908 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.600 4.314 8.916 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.496 6.359 8.079 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.515 4.472 8.116 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.383 6.523 7.276 1.00 0.00 C ATOM 453 CZ PHE A 35 0.624 5.577 7.294 1.00 0.00 C ATOM 0 H PHE A 35 -4.564 4.791 11.512 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.732 4.707 11.590 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.208 4.067 9.660 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.612 5.757 9.437 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.680 3.447 9.555 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.281 7.100 8.060 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.301 3.732 8.133 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.301 7.389 6.636 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.494 5.701 6.667 1.00 0.00 H new ATOM 463 N ARG A 36 -3.058 7.709 11.112 1.00 0.00 N ATOM 464 CA ARG A 36 -2.800 9.137 11.257 1.00 0.00 C ATOM 465 C ARG A 36 -2.468 9.485 12.705 1.00 0.00 C ATOM 466 O ARG A 36 -1.905 10.543 12.984 1.00 0.00 O ATOM 467 CB ARG A 36 -4.013 9.945 10.792 1.00 0.00 C ATOM 468 CG ARG A 36 -4.512 9.555 9.410 1.00 0.00 C ATOM 469 CD ARG A 36 -3.611 10.106 8.317 1.00 0.00 C ATOM 470 NE ARG A 36 -3.642 11.565 8.265 1.00 0.00 N ATOM 471 CZ ARG A 36 -3.345 12.269 7.178 1.00 0.00 C ATOM 472 NH1 ARG A 36 -2.997 11.650 6.059 1.00 0.00 N ATOM 473 NH2 ARG A 36 -3.397 13.594 7.209 1.00 0.00 N ATOM 0 H ARG A 36 -3.972 7.483 10.721 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.942 9.391 10.635 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.822 9.816 11.511 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.754 11.004 10.790 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.558 8.469 9.332 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.526 9.928 9.269 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.588 9.771 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.922 9.702 7.353 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.906 12.072 9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.957 10.631 6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.769 12.192 5.226 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.665 14.074 8.068 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.169 14.133 6.374 1.00 0.00 H new ATOM 487 N GLU A 37 -2.820 8.588 13.620 1.00 0.00 N ATOM 488 CA GLU A 37 -2.560 8.802 15.039 1.00 0.00 C ATOM 489 C GLU A 37 -1.072 8.663 15.346 1.00 0.00 C ATOM 490 O GLU A 37 -0.469 9.541 15.962 1.00 0.00 O ATOM 491 CB GLU A 37 -3.362 7.809 15.883 1.00 0.00 C ATOM 492 CG GLU A 37 -4.830 8.174 16.022 1.00 0.00 C ATOM 493 CD GLU A 37 -5.085 9.135 17.167 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.777 10.336 17.013 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.593 8.688 18.216 1.00 0.00 O ATOM 0 H GLU A 37 -3.286 7.706 13.405 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.872 9.816 15.291 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.284 6.818 15.435 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.916 7.746 16.876 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.179 8.622 15.092 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.413 7.266 16.177 1.00 0.00 H new ATOM 502 N GLY A 38 -0.485 7.551 14.912 1.00 0.00 N ATOM 503 CA GLY A 38 0.927 7.316 15.150 1.00 0.00 C ATOM 504 C GLY A 38 1.753 7.417 13.883 1.00 0.00 C ATOM 505 O GLY A 38 2.864 7.948 13.899 1.00 0.00 O ATOM 0 H GLY A 38 -0.962 6.809 14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.295 8.039 15.878 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.059 6.327 15.588 1.00 0.00 H new ATOM 509 N HIS A 39 1.211 6.905 12.783 1.00 0.00 N ATOM 510 CA HIS A 39 1.907 6.939 11.501 1.00 0.00 C ATOM 511 C HIS A 39 1.837 8.332 10.882 1.00 0.00 C ATOM 512 O HIS A 39 1.636 8.476 9.676 1.00 0.00 O ATOM 513 CB HIS A 39 1.304 5.911 10.543 1.00 0.00 C ATOM 514 CG HIS A 39 1.800 4.517 10.771 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.117 3.590 11.529 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.919 3.892 10.334 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.795 2.456 11.550 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.892 2.613 10.832 1.00 0.00 N ATOM 0 H HIS A 39 0.293 6.462 12.753 1.00 0.00 H new ATOM 0 HA HIS A 39 2.954 6.691 11.676 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.219 5.923 10.646 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.530 6.205 9.518 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.689 4.320 9.710 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.502 1.554 12.067 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.604 1.900 10.673 1.00 0.00 H new ATOM 526 N ASP A 40 2.003 9.353 11.715 1.00 0.00 N ATOM 527 CA ASP A 40 1.960 10.735 11.249 1.00 0.00 C ATOM 528 C ASP A 40 3.104 11.547 11.848 1.00 0.00 C ATOM 529 O ASP A 40 3.231 12.742 11.589 1.00 0.00 O ATOM 530 CB ASP A 40 0.619 11.375 11.611 1.00 0.00 C ATOM 531 CG ASP A 40 0.300 12.579 10.747 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.665 12.565 9.553 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.313 13.536 11.265 1.00 0.00 O ATOM 0 H ASP A 40 2.169 9.250 12.716 1.00 0.00 H new ATOM 0 HA ASP A 40 2.071 10.731 10.165 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.174 10.635 11.505 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.635 11.677 12.658 1.00 0.00 H new ATOM 538 N ASN A 41 3.932 10.888 12.652 1.00 0.00 N ATOM 539 CA ASN A 41 5.065 11.549 13.290 1.00 0.00 C ATOM 540 C ASN A 41 6.328 10.702 13.168 1.00 0.00 C ATOM 541 O ASN A 41 7.412 11.220 12.897 1.00 0.00 O ATOM 542 CB ASN A 41 4.760 11.821 14.764 1.00 0.00 C ATOM 543 CG ASN A 41 5.033 10.615 15.643 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.784 10.699 16.615 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.423 9.486 15.303 1.00 0.00 N ATOM 0 H ASN A 41 3.840 9.897 12.877 1.00 0.00 H new ATOM 0 HA ASN A 41 5.234 12.497 12.780 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.363 12.662 15.108 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.715 12.114 14.868 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.568 8.641 15.856 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.809 9.463 14.489 1.00 0.00 H new ATOM 552 N PHE A 42 6.181 9.397 13.370 1.00 0.00 N ATOM 553 CA PHE A 42 7.309 8.478 13.284 1.00 0.00 C ATOM 554 C PHE A 42 8.074 8.676 11.978 1.00 0.00 C ATOM 555 O PHE A 42 7.765 9.576 11.196 1.00 0.00 O ATOM 556 CB PHE A 42 6.825 7.030 13.389 1.00 0.00 C ATOM 557 CG PHE A 42 7.842 6.099 13.984 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.349 6.327 15.254 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.291 4.997 13.275 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.286 5.472 15.804 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.227 4.139 13.820 1.00 0.00 C ATOM 562 CZ PHE A 42 9.724 4.376 15.087 1.00 0.00 C ATOM 0 H PHE A 42 5.291 8.952 13.595 1.00 0.00 H new ATOM 0 HA PHE A 42 7.982 8.690 14.115 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.920 7.001 13.995 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.555 6.673 12.395 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.008 7.182 15.820 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.905 4.806 12.285 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.675 5.661 16.794 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.570 3.284 13.256 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.454 3.705 15.516 1.00 0.00 H new ATOM 572 N ASP A 43 9.072 7.831 11.750 1.00 0.00 N ATOM 573 CA ASP A 43 9.881 7.912 10.539 1.00 0.00 C ATOM 574 C ASP A 43 9.121 7.355 9.339 1.00 0.00 C ATOM 575 O ASP A 43 9.683 6.630 8.517 1.00 0.00 O ATOM 576 CB ASP A 43 11.194 7.150 10.725 1.00 0.00 C ATOM 577 CG ASP A 43 12.162 7.878 11.637 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.006 9.105 11.808 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.076 7.222 12.179 1.00 0.00 O ATOM 0 H ASP A 43 9.341 7.082 12.387 1.00 0.00 H new ATOM 0 HA ASP A 43 10.103 8.962 10.350 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.983 6.163 11.138 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.662 6.995 9.753 1.00 0.00 H new ATOM 584 N LEU A 44 7.841 7.696 9.246 1.00 0.00 N ATOM 585 CA LEU A 44 7.003 7.229 8.147 1.00 0.00 C ATOM 586 C LEU A 44 7.644 7.548 6.800 1.00 0.00 C ATOM 587 O LEU A 44 7.254 6.998 5.769 1.00 0.00 O ATOM 588 CB LEU A 44 5.616 7.870 8.230 1.00 0.00 C ATOM 589 CG LEU A 44 4.811 7.568 9.494 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.158 6.188 10.031 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.062 8.632 10.552 1.00 0.00 C ATOM 0 H LEU A 44 7.360 8.294 9.918 1.00 0.00 H new ATOM 0 HA LEU A 44 6.902 6.147 8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.732 8.951 8.147 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.035 7.544 7.367 1.00 0.00 H new ATOM 0 HG LEU A 44 3.751 7.580 9.239 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.575 5.991 10.931 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.927 5.436 9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.221 6.147 10.271 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.481 8.401 11.445 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.122 8.652 10.804 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.763 9.606 10.166 1.00 0.00 H new ATOM 603 N LYS A 45 8.630 8.438 6.816 1.00 0.00 N ATOM 604 CA LYS A 45 9.329 8.828 5.597 1.00 0.00 C ATOM 605 C LYS A 45 9.705 7.602 4.770 1.00 0.00 C ATOM 606 O LYS A 45 9.938 7.704 3.566 1.00 0.00 O ATOM 607 CB LYS A 45 10.586 9.630 5.940 1.00 0.00 C ATOM 608 CG LYS A 45 11.492 8.941 6.945 1.00 0.00 C ATOM 609 CD LYS A 45 12.428 9.929 7.621 1.00 0.00 C ATOM 610 CE LYS A 45 12.861 9.437 8.993 1.00 0.00 C ATOM 611 NZ LYS A 45 13.892 8.367 8.899 1.00 0.00 N ATOM 0 H LYS A 45 8.964 8.903 7.660 1.00 0.00 H new ATOM 0 HA LYS A 45 8.658 9.451 5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.148 9.817 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.290 10.601 6.336 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.885 8.439 7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.076 8.171 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.307 10.086 6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 45 11.931 10.894 7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.257 10.273 9.570 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.993 9.059 9.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.173 8.071 9.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 13.501 7.552 8.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.724 8.730 8.391 1.00 0.00 H new ATOM 625 N GLU A 46 9.760 6.446 5.424 1.00 0.00 N ATOM 626 CA GLU A 46 10.107 5.202 4.747 1.00 0.00 C ATOM 627 C GLU A 46 8.896 4.280 4.649 1.00 0.00 C ATOM 628 O GLU A 46 8.768 3.502 3.702 1.00 0.00 O ATOM 629 CB GLU A 46 11.244 4.493 5.487 1.00 0.00 C ATOM 630 CG GLU A 46 12.559 5.253 5.453 1.00 0.00 C ATOM 631 CD GLU A 46 13.343 5.005 4.178 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.751 5.129 3.085 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.547 4.689 4.273 1.00 0.00 O ATOM 0 H GLU A 46 9.569 6.345 6.421 1.00 0.00 H new ATOM 0 HA GLU A 46 10.437 5.447 3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.950 4.339 6.525 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.393 3.507 5.048 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.360 6.320 5.551 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.165 4.961 6.311 1.00 0.00 H new ATOM 640 N HIS A 47 8.008 4.372 5.634 1.00 0.00 N ATOM 641 CA HIS A 47 6.806 3.545 5.660 1.00 0.00 C ATOM 642 C HIS A 47 5.858 3.932 4.529 1.00 0.00 C ATOM 643 O HIS A 47 4.996 4.794 4.698 1.00 0.00 O ATOM 644 CB HIS A 47 6.096 3.683 7.007 1.00 0.00 C ATOM 645 CG HIS A 47 6.882 3.134 8.157 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.416 2.125 8.974 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.111 3.457 8.625 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.323 1.852 9.895 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.361 2.647 9.705 1.00 0.00 N ATOM 0 H HIS A 47 8.098 5.010 6.424 1.00 0.00 H new ATOM 0 HA HIS A 47 7.105 2.506 5.521 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.886 4.737 7.191 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.135 3.170 6.956 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.512 1.662 8.881 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.771 4.211 8.223 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.232 1.106 10.671 1.00 0.00 H new ATOM 657 N GLN A 48 6.024 3.289 3.378 1.00 0.00 N ATOM 658 CA GLN A 48 5.182 3.567 2.220 1.00 0.00 C ATOM 659 C GLN A 48 3.895 2.750 2.273 1.00 0.00 C ATOM 660 O GLN A 48 3.916 1.527 2.132 1.00 0.00 O ATOM 661 CB GLN A 48 5.941 3.262 0.927 1.00 0.00 C ATOM 662 CG GLN A 48 6.825 4.405 0.456 1.00 0.00 C ATOM 663 CD GLN A 48 8.152 4.456 1.187 1.00 0.00 C ATOM 664 OE1 GLN A 48 8.894 3.474 1.219 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.458 5.604 1.780 1.00 0.00 N ATOM 0 H GLN A 48 6.733 2.573 3.222 1.00 0.00 H new ATOM 0 HA GLN A 48 4.920 4.625 2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.557 2.376 1.078 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.223 3.022 0.142 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.008 4.301 -0.614 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.299 5.349 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.813 6.393 1.728 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.338 5.697 2.287 1.00 0.00 H new ATOM 674 N THR A 49 2.774 3.435 2.478 1.00 0.00 N ATOM 675 CA THR A 49 1.478 2.773 2.552 1.00 0.00 C ATOM 676 C THR A 49 0.792 2.753 1.191 1.00 0.00 C ATOM 677 O THR A 49 1.263 3.376 0.239 1.00 0.00 O ATOM 678 CB THR A 49 0.551 3.465 3.570 1.00 0.00 C ATOM 679 OG1 THR A 49 0.710 4.885 3.491 1.00 0.00 O ATOM 680 CG2 THR A 49 0.854 2.993 4.985 1.00 0.00 C ATOM 0 H THR A 49 2.738 4.448 2.596 1.00 0.00 H new ATOM 0 HA THR A 49 1.665 1.750 2.877 1.00 0.00 H new ATOM 0 HB THR A 49 -0.479 3.202 3.329 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.116 5.317 4.140 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.188 3.495 5.686 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.704 1.915 5.049 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.888 3.230 5.234 1.00 0.00 H new ATOM 688 N SER A 50 -0.322 2.034 1.105 1.00 0.00 N ATOM 689 CA SER A 50 -1.071 1.931 -0.142 1.00 0.00 C ATOM 690 C SER A 50 -2.556 1.714 0.132 1.00 0.00 C ATOM 691 O SER A 50 -2.954 1.226 1.190 1.00 0.00 O ATOM 692 CB SER A 50 -0.526 0.784 -0.995 1.00 0.00 C ATOM 693 OG SER A 50 0.606 1.196 -1.741 1.00 0.00 O ATOM 0 H SER A 50 -0.726 1.514 1.884 1.00 0.00 H new ATOM 0 HA SER A 50 -0.953 2.868 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.257 -0.055 -0.353 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.303 0.430 -1.673 1.00 0.00 H new ATOM 0 HG SER A 50 1.030 1.960 -1.297 1.00 0.00 H new ATOM 699 N PRO A 51 -3.398 2.086 -0.844 1.00 0.00 N ATOM 700 CA PRO A 51 -4.852 1.942 -0.733 1.00 0.00 C ATOM 701 C PRO A 51 -5.295 0.483 -0.772 1.00 0.00 C ATOM 702 O PRO A 51 -5.667 -0.035 -1.825 1.00 0.00 O ATOM 703 CB PRO A 51 -5.378 2.693 -1.958 1.00 0.00 C ATOM 704 CG PRO A 51 -4.260 2.642 -2.942 1.00 0.00 C ATOM 705 CD PRO A 51 -2.994 2.674 -2.132 1.00 0.00 C ATOM 0 HA PRO A 51 -5.228 2.328 0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.277 2.222 -2.355 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.640 3.721 -1.710 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.314 1.737 -3.547 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.306 3.487 -3.629 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.199 2.097 -2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.621 3.691 -2.010 1.00 0.00 H new ATOM 713 N TYR A 52 -5.254 -0.174 0.382 1.00 0.00 N ATOM 714 CA TYR A 52 -5.649 -1.574 0.479 1.00 0.00 C ATOM 715 C TYR A 52 -7.107 -1.699 0.911 1.00 0.00 C ATOM 716 O TYR A 52 -7.459 -1.384 2.048 1.00 0.00 O ATOM 717 CB TYR A 52 -4.746 -2.313 1.468 1.00 0.00 C ATOM 718 CG TYR A 52 -5.146 -3.754 1.691 1.00 0.00 C ATOM 719 CD1 TYR A 52 -6.233 -4.078 2.494 1.00 0.00 C ATOM 720 CD2 TYR A 52 -4.436 -4.792 1.100 1.00 0.00 C ATOM 721 CE1 TYR A 52 -6.601 -5.393 2.702 1.00 0.00 C ATOM 722 CE2 TYR A 52 -4.798 -6.110 1.301 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.881 -6.406 2.103 1.00 0.00 C ATOM 724 OH TYR A 52 -6.243 -7.717 2.307 1.00 0.00 O ATOM 0 H TYR A 52 -4.951 0.241 1.263 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.541 -2.026 -0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.719 -2.282 1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.761 -1.788 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.800 -3.288 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.587 -4.565 0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.448 -5.627 3.330 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.236 -6.905 0.833 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.634 -8.305 1.813 1.00 0.00 H new