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 -140:sc= -0.313 USER MOD Set 1.2: A 25 CYS SG : rot 134:sc= 0.131 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -3.93! C(o=-5.1!,f=-3.8!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= -0.966 K(o=-5.1,f=-9.4!) USER MOD Set 2.1: A 11 CYS SG : rot 131:sc= 0.167 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.757 USER MOD Set 2.3: A 31 CYS SG : rot -115:sc= 1.29 USER MOD Set 2.4: A 34 CYS SG : rot 76:sc= -1.99 USER MOD Single : A 12 CYS SG : rot -37:sc= 0.163 USER MOD Single : A 15 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0905 USER MOD Single : A 30 TYR OH : rot 124:sc= 0.305 USER MOD Single : A 41 ASN : amide:sc= -3.54! K(o=-3.5!,f=-0.79) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -1.35 K(o=-1.4,f=-0.22) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0391 USER MOD Single : A 50 SER OG : rot 180:sc=-0.000494 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.185 -8.934 7.903 1.00 0.00 N ATOM 86 CA PRO A 9 -7.784 -8.215 6.773 1.00 0.00 C ATOM 87 C PRO A 9 -8.228 -6.807 7.152 1.00 0.00 C ATOM 88 O PRO A 9 -8.506 -5.979 6.284 1.00 0.00 O ATOM 89 CB PRO A 9 -8.994 -9.078 6.406 1.00 0.00 C ATOM 90 CG PRO A 9 -9.343 -9.797 7.663 1.00 0.00 C ATOM 91 CD PRO A 9 -8.042 -10.033 8.379 1.00 0.00 C ATOM 0 HA PRO A 9 -7.077 -8.078 5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.825 -8.466 6.057 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.753 -9.776 5.604 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.024 -9.205 8.275 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.846 -10.739 7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.168 -10.004 9.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.619 -11.007 8.133 1.00 0.00 H new ATOM 99 N TRP A 10 -8.293 -6.542 8.452 1.00 0.00 N ATOM 100 CA TRP A 10 -8.704 -5.232 8.945 1.00 0.00 C ATOM 101 C TRP A 10 -7.561 -4.547 9.686 1.00 0.00 C ATOM 102 O TRP A 10 -6.495 -5.131 9.880 1.00 0.00 O ATOM 103 CB TRP A 10 -9.917 -5.369 9.867 1.00 0.00 C ATOM 104 CG TRP A 10 -9.989 -6.696 10.560 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.961 -7.363 11.164 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.151 -7.518 10.719 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.414 -8.549 11.688 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.754 -8.667 11.430 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.488 -7.393 10.332 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.647 -9.684 11.758 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.372 -8.403 10.659 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.949 -9.536 11.367 1.00 0.00 C ATOM 0 H TRP A 10 -8.067 -7.216 9.183 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.976 -4.617 8.087 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.887 -4.577 10.616 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.826 -5.222 9.284 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.942 -7.010 11.221 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.845 -9.232 12.188 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.824 -6.523 9.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.323 -10.559 12.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.407 -8.318 10.364 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.665 -10.307 11.609 1.00 0.00 H new ATOM 123 N CYS A 11 -7.790 -3.304 10.098 1.00 0.00 N ATOM 124 CA CYS A 11 -6.780 -2.538 10.818 1.00 0.00 C ATOM 125 C CYS A 11 -6.136 -3.382 11.914 1.00 0.00 C ATOM 126 O CYS A 11 -6.826 -3.935 12.772 1.00 0.00 O ATOM 127 CB CYS A 11 -7.401 -1.280 11.426 1.00 0.00 C ATOM 128 SG CYS A 11 -6.188 -0.114 12.125 1.00 0.00 S ATOM 0 H CYS A 11 -8.667 -2.806 9.945 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.007 -2.246 10.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.981 -0.767 10.659 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.099 -1.575 12.210 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.436 1.085 11.687 1.00 0.00 H new ATOM 133 N CYS A 12 -4.812 -3.476 11.880 1.00 0.00 N ATOM 134 CA CYS A 12 -4.075 -4.252 12.871 1.00 0.00 C ATOM 135 C CYS A 12 -4.209 -3.632 14.258 1.00 0.00 C ATOM 136 O CYS A 12 -3.701 -4.172 15.241 1.00 0.00 O ATOM 137 CB CYS A 12 -2.599 -4.345 12.481 1.00 0.00 C ATOM 138 SG CYS A 12 -1.619 -5.423 13.551 1.00 0.00 S ATOM 0 H CYS A 12 -4.227 -3.025 11.177 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.500 -5.255 12.900 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.527 -4.707 11.455 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.166 -3.345 12.497 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.025 -5.300 14.780 1.00 0.00 H new ATOM 144 N ILE A 13 -4.894 -2.496 14.328 1.00 0.00 N ATOM 145 CA ILE A 13 -5.094 -1.803 15.595 1.00 0.00 C ATOM 146 C ILE A 13 -6.484 -2.080 16.159 1.00 0.00 C ATOM 147 O ILE A 13 -6.624 -2.685 17.223 1.00 0.00 O ATOM 148 CB ILE A 13 -4.909 -0.282 15.439 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.513 0.031 14.898 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.137 0.418 16.770 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.448 0.088 15.970 1.00 0.00 C ATOM 0 H ILE A 13 -5.320 -2.036 13.523 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.342 -2.183 16.286 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.645 0.088 14.726 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.238 -0.727 14.164 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.541 0.986 14.374 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.003 1.492 16.644 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.150 0.217 17.118 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.421 0.047 17.504 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.484 0.314 15.514 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.699 0.865 16.692 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.392 -0.874 16.478 1.00 0.00 H new ATOM 163 N CYS A 14 -7.508 -1.634 15.440 1.00 0.00 N ATOM 164 CA CYS A 14 -8.888 -1.834 15.868 1.00 0.00 C ATOM 165 C CYS A 14 -9.488 -3.072 15.207 1.00 0.00 C ATOM 166 O CYS A 14 -10.362 -3.727 15.772 1.00 0.00 O ATOM 167 CB CYS A 14 -9.731 -0.603 15.531 1.00 0.00 C ATOM 168 SG CYS A 14 -9.489 0.024 13.838 1.00 0.00 S ATOM 0 H CYS A 14 -7.409 -1.131 14.558 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.890 -1.983 16.948 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.784 -0.848 15.669 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.493 0.191 16.238 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.246 1.064 13.648 1.00 0.00 H new ATOM 173 N ASN A 15 -9.010 -3.386 14.007 1.00 0.00 N ATOM 174 CA ASN A 15 -9.499 -4.544 13.269 1.00 0.00 C ATOM 175 C ASN A 15 -10.924 -4.313 12.775 1.00 0.00 C ATOM 176 O ASN A 15 -11.723 -5.245 12.697 1.00 0.00 O ATOM 177 CB ASN A 15 -9.449 -5.794 14.149 1.00 0.00 C ATOM 178 CG ASN A 15 -8.227 -5.822 15.046 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.336 -5.712 16.267 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.053 -5.969 14.441 1.00 0.00 N ATOM 0 H ASN A 15 -8.285 -2.854 13.526 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.853 -4.691 12.404 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.348 -5.838 14.763 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.452 -6.681 13.516 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.195 -5.994 14.992 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.010 -6.057 13.426 1.00 0.00 H new ATOM 187 N GLU A 16 -11.233 -3.064 12.442 1.00 0.00 N ATOM 188 CA GLU A 16 -12.562 -2.710 11.955 1.00 0.00 C ATOM 189 C GLU A 16 -12.601 -2.712 10.430 1.00 0.00 C ATOM 190 O GLU A 16 -13.339 -3.486 9.818 1.00 0.00 O ATOM 191 CB GLU A 16 -12.974 -1.335 12.485 1.00 0.00 C ATOM 192 CG GLU A 16 -13.256 -1.318 13.978 1.00 0.00 C ATOM 193 CD GLU A 16 -14.661 -1.780 14.313 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.425 -2.084 13.373 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.995 -1.838 15.515 1.00 0.00 O ATOM 0 H GLU A 16 -10.582 -2.281 12.500 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.266 -3.458 12.320 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.183 -0.618 12.265 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.864 -1.001 11.952 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.536 -1.959 14.487 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.109 -0.308 14.360 1.00 0.00 H new ATOM 202 N ASP A 17 -11.803 -1.841 9.822 1.00 0.00 N ATOM 203 CA ASP A 17 -11.745 -1.742 8.369 1.00 0.00 C ATOM 204 C ASP A 17 -10.430 -1.113 7.919 1.00 0.00 C ATOM 205 O ASP A 17 -10.234 0.095 8.043 1.00 0.00 O ATOM 206 CB ASP A 17 -12.924 -0.919 7.845 1.00 0.00 C ATOM 207 CG ASP A 17 -13.259 0.251 8.748 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.820 0.017 9.840 1.00 0.00 O ATOM 209 OD2 ASP A 17 -12.961 1.401 8.364 1.00 0.00 O ATOM 0 H ASP A 17 -11.187 -1.193 10.314 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.804 -2.750 7.958 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.690 -0.549 6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.799 -1.562 7.749 1.00 0.00 H new ATOM 214 N ALA A 18 -9.532 -1.942 7.397 1.00 0.00 N ATOM 215 CA ALA A 18 -8.236 -1.468 6.928 1.00 0.00 C ATOM 216 C ALA A 18 -8.359 -0.794 5.565 1.00 0.00 C ATOM 217 O ALA A 18 -8.946 -1.349 4.636 1.00 0.00 O ATOM 218 CB ALA A 18 -7.244 -2.619 6.862 1.00 0.00 C ATOM 0 H ALA A 18 -9.678 -2.946 7.288 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.869 -0.728 7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.281 -2.249 6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.125 -3.054 7.854 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.614 -3.379 6.174 1.00 0.00 H new ATOM 224 N THR A 19 -7.800 0.407 5.452 1.00 0.00 N ATOM 225 CA THR A 19 -7.849 1.158 4.203 1.00 0.00 C ATOM 226 C THR A 19 -6.447 1.494 3.709 1.00 0.00 C ATOM 227 O THR A 19 -6.280 2.134 2.670 1.00 0.00 O ATOM 228 CB THR A 19 -8.651 2.463 4.363 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.933 3.381 5.194 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.019 2.186 4.968 1.00 0.00 C ATOM 0 H THR A 19 -7.308 0.880 6.210 1.00 0.00 H new ATOM 0 HA THR A 19 -8.347 0.522 3.471 1.00 0.00 H new ATOM 0 HB THR A 19 -8.790 2.902 3.375 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.449 4.209 5.289 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.567 3.122 5.072 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.574 1.510 4.318 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.897 1.727 5.949 1.00 0.00 H new ATOM 238 N LEU A 20 -5.440 1.059 4.459 1.00 0.00 N ATOM 239 CA LEU A 20 -4.050 1.313 4.096 1.00 0.00 C ATOM 240 C LEU A 20 -3.171 0.114 4.436 1.00 0.00 C ATOM 241 O LEU A 20 -3.460 -0.637 5.367 1.00 0.00 O ATOM 242 CB LEU A 20 -3.534 2.559 4.818 1.00 0.00 C ATOM 243 CG LEU A 20 -4.455 3.779 4.793 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.196 4.668 5.999 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.269 4.562 3.501 1.00 0.00 C ATOM 0 H LEU A 20 -5.560 0.529 5.322 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.005 1.479 3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.339 2.297 5.858 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.578 2.841 4.376 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.487 3.432 4.838 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.861 5.531 5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.381 4.104 6.913 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.160 5.007 5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.933 5.427 3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.235 4.898 3.425 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.506 3.923 2.651 1.00 0.00 H new ATOM 257 N ARG A 21 -2.094 -0.058 3.675 1.00 0.00 N ATOM 258 CA ARG A 21 -1.172 -1.165 3.896 1.00 0.00 C ATOM 259 C ARG A 21 0.265 -0.663 4.001 1.00 0.00 C ATOM 260 O ARG A 21 0.905 -0.367 2.991 1.00 0.00 O ATOM 261 CB ARG A 21 -1.286 -2.186 2.762 1.00 0.00 C ATOM 262 CG ARG A 21 -0.395 -3.404 2.947 1.00 0.00 C ATOM 263 CD ARG A 21 -0.568 -4.398 1.810 1.00 0.00 C ATOM 264 NE ARG A 21 -0.125 -5.739 2.184 1.00 0.00 N ATOM 265 CZ ARG A 21 1.140 -6.138 2.122 1.00 0.00 C ATOM 266 NH1 ARG A 21 2.083 -5.304 1.705 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.465 -7.374 2.479 1.00 0.00 N ATOM 0 H ARG A 21 -1.839 0.555 2.901 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.440 -1.646 4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.323 -2.513 2.682 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.032 -1.700 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.647 -3.089 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.631 -3.888 3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.617 -4.432 1.514 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.003 -4.058 0.942 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.825 -6.405 2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.838 -4.353 1.431 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.054 -5.614 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.743 -8.018 2.801 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.437 -7.680 2.431 1.00 0.00 H new ATOM 281 N CYS A 22 0.766 -0.569 5.228 1.00 0.00 N ATOM 282 CA CYS A 22 2.126 -0.102 5.465 1.00 0.00 C ATOM 283 C CYS A 22 3.146 -1.134 4.992 1.00 0.00 C ATOM 284 O CYS A 22 3.070 -2.308 5.352 1.00 0.00 O ATOM 285 CB CYS A 22 2.335 0.192 6.952 1.00 0.00 C ATOM 286 SG CYS A 22 3.968 0.894 7.350 1.00 0.00 S ATOM 0 H CYS A 22 0.250 -0.810 6.074 1.00 0.00 H new ATOM 0 HA CYS A 22 2.272 0.816 4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.563 0.885 7.286 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.201 -0.731 7.516 1.00 0.00 H new ATOM 0 HG CYS A 22 4.403 0.378 8.461 1.00 0.00 H new ATOM 291 N ALA A 23 4.101 -0.686 4.183 1.00 0.00 N ATOM 292 CA ALA A 23 5.137 -1.569 3.662 1.00 0.00 C ATOM 293 C ALA A 23 6.246 -1.779 4.688 1.00 0.00 C ATOM 294 O ALA A 23 6.806 -2.869 4.797 1.00 0.00 O ATOM 295 CB ALA A 23 5.710 -1.005 2.370 1.00 0.00 C ATOM 0 H ALA A 23 4.178 0.283 3.874 1.00 0.00 H new ATOM 0 HA ALA A 23 4.683 -2.538 3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.483 -1.674 1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.916 -0.913 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.143 -0.023 2.562 1.00 0.00 H new ATOM 301 N GLY A 24 6.559 -0.726 5.438 1.00 0.00 N ATOM 302 CA GLY A 24 7.600 -0.817 6.445 1.00 0.00 C ATOM 303 C GLY A 24 7.191 -1.672 7.627 1.00 0.00 C ATOM 304 O GLY A 24 8.039 -2.127 8.396 1.00 0.00 O ATOM 0 H GLY A 24 6.111 0.187 5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.501 -1.233 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.851 0.184 6.795 1.00 0.00 H new ATOM 308 N CYS A 25 5.889 -1.891 7.775 1.00 0.00 N ATOM 309 CA CYS A 25 5.368 -2.695 8.873 1.00 0.00 C ATOM 310 C CYS A 25 4.978 -4.089 8.389 1.00 0.00 C ATOM 311 O CYS A 25 4.099 -4.733 8.963 1.00 0.00 O ATOM 312 CB CYS A 25 4.159 -2.007 9.509 1.00 0.00 C ATOM 313 SG CYS A 25 4.587 -0.786 10.792 1.00 0.00 S ATOM 0 H CYS A 25 5.175 -1.522 7.147 1.00 0.00 H new ATOM 0 HA CYS A 25 6.154 -2.796 9.621 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.584 -1.510 8.727 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.511 -2.766 9.947 1.00 0.00 H new ATOM 0 HG CYS A 25 3.896 0.299 10.606 1.00 0.00 H new ATOM 318 N ASP A 26 5.636 -4.547 7.331 1.00 0.00 N ATOM 319 CA ASP A 26 5.359 -5.865 6.770 1.00 0.00 C ATOM 320 C ASP A 26 3.946 -5.926 6.198 1.00 0.00 C ATOM 321 O ASP A 26 3.221 -6.897 6.411 1.00 0.00 O ATOM 322 CB ASP A 26 5.539 -6.945 7.837 1.00 0.00 C ATOM 323 CG ASP A 26 6.804 -6.753 8.649 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.772 -6.173 8.112 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.828 -7.181 9.822 1.00 0.00 O ATOM 0 H ASP A 26 6.365 -4.026 6.844 1.00 0.00 H new ATOM 0 HA ASP A 26 6.067 -6.045 5.961 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.678 -6.938 8.505 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.563 -7.924 7.358 1.00 0.00 H new ATOM 330 N GLY A 27 3.561 -4.881 5.471 1.00 0.00 N ATOM 331 CA GLY A 27 2.236 -4.836 4.881 1.00 0.00 C ATOM 332 C GLY A 27 1.140 -4.755 5.925 1.00 0.00 C ATOM 333 O GLY A 27 0.017 -5.204 5.692 1.00 0.00 O ATOM 0 H GLY A 27 4.143 -4.065 5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.166 -3.974 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.084 -5.724 4.267 1.00 0.00 H new ATOM 337 N ASP A 28 1.465 -4.184 7.079 1.00 0.00 N ATOM 338 CA ASP A 28 0.499 -4.046 8.163 1.00 0.00 C ATOM 339 C ASP A 28 -0.680 -3.178 7.734 1.00 0.00 C ATOM 340 O ASP A 28 -0.523 -1.986 7.468 1.00 0.00 O ATOM 341 CB ASP A 28 1.169 -3.443 9.398 1.00 0.00 C ATOM 342 CG ASP A 28 0.201 -3.262 10.552 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.942 -2.826 10.303 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.588 -3.556 11.702 1.00 0.00 O ATOM 0 H ASP A 28 2.390 -3.809 7.288 1.00 0.00 H new ATOM 0 HA ASP A 28 0.124 -5.039 8.411 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.990 -4.087 9.714 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.604 -2.478 9.137 1.00 0.00 H new ATOM 349 N LEU A 29 -1.860 -3.784 7.666 1.00 0.00 N ATOM 350 CA LEU A 29 -3.067 -3.066 7.268 1.00 0.00 C ATOM 351 C LEU A 29 -3.539 -2.136 8.380 1.00 0.00 C ATOM 352 O LEU A 29 -3.808 -2.575 9.498 1.00 0.00 O ATOM 353 CB LEU A 29 -4.177 -4.056 6.909 1.00 0.00 C ATOM 354 CG LEU A 29 -3.802 -5.152 5.911 1.00 0.00 C ATOM 355 CD1 LEU A 29 -4.946 -6.142 5.751 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.428 -4.545 4.567 1.00 0.00 C ATOM 0 H LEU A 29 -2.007 -4.770 7.881 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.829 -2.462 6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.523 -4.531 7.827 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.019 -3.495 6.503 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.936 -5.688 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.661 -6.915 5.037 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.167 -6.602 6.714 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.831 -5.620 5.387 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.164 -5.340 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.275 -3.983 4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.577 -3.876 4.694 1.00 0.00 H new ATOM 368 N TYR A 30 -3.640 -0.849 8.064 1.00 0.00 N ATOM 369 CA TYR A 30 -4.080 0.144 9.037 1.00 0.00 C ATOM 370 C TYR A 30 -5.302 0.901 8.528 1.00 0.00 C ATOM 371 O TYR A 30 -5.692 0.766 7.367 1.00 0.00 O ATOM 372 CB TYR A 30 -2.948 1.127 9.341 1.00 0.00 C ATOM 373 CG TYR A 30 -1.925 0.589 10.316 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.115 0.706 11.688 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.767 -0.034 9.866 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.183 0.217 12.582 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.169 -0.527 10.753 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.042 -0.399 12.110 1.00 0.00 C ATOM 379 OH TYR A 30 0.889 -0.888 12.997 1.00 0.00 O ATOM 0 H TYR A 30 -3.423 -0.470 7.142 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.354 -0.379 9.953 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.447 1.390 8.410 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.374 2.046 9.744 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.007 1.188 12.061 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.596 -0.134 8.804 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.346 0.316 13.645 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.062 -1.011 10.386 1.00 0.00 H new ATOM 0 HH TYR A 30 1.035 -1.842 12.825 1.00 0.00 H new ATOM 389 N CYS A 31 -5.904 1.699 9.404 1.00 0.00 N ATOM 390 CA CYS A 31 -7.082 2.478 9.046 1.00 0.00 C ATOM 391 C CYS A 31 -6.713 3.938 8.797 1.00 0.00 C ATOM 392 O CYS A 31 -5.536 4.296 8.769 1.00 0.00 O ATOM 393 CB CYS A 31 -8.135 2.388 10.152 1.00 0.00 C ATOM 394 SG CYS A 31 -7.521 2.857 11.802 1.00 0.00 S ATOM 0 H CYS A 31 -5.594 1.823 10.368 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.495 2.064 8.126 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.975 3.032 9.892 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.516 1.368 10.194 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.548 1.820 12.586 1.00 0.00 H new ATOM 399 N ALA A 32 -7.729 4.777 8.619 1.00 0.00 N ATOM 400 CA ALA A 32 -7.512 6.198 8.375 1.00 0.00 C ATOM 401 C ALA A 32 -7.375 6.965 9.686 1.00 0.00 C ATOM 402 O ALA A 32 -7.054 8.153 9.690 1.00 0.00 O ATOM 403 CB ALA A 32 -8.650 6.770 7.542 1.00 0.00 C ATOM 0 H ALA A 32 -8.710 4.497 8.639 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.580 6.309 7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.475 7.832 7.367 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.699 6.248 6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.592 6.640 8.075 1.00 0.00 H new ATOM 409 N ARG A 33 -7.623 6.278 10.796 1.00 0.00 N ATOM 410 CA ARG A 33 -7.529 6.896 12.113 1.00 0.00 C ATOM 411 C ARG A 33 -6.237 6.487 12.815 1.00 0.00 C ATOM 412 O ARG A 33 -5.274 7.252 12.864 1.00 0.00 O ATOM 413 CB ARG A 33 -8.734 6.505 12.971 1.00 0.00 C ATOM 414 CG ARG A 33 -8.748 7.166 14.339 1.00 0.00 C ATOM 415 CD ARG A 33 -8.029 6.317 15.376 1.00 0.00 C ATOM 416 NE ARG A 33 -8.262 6.798 16.735 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.336 6.486 17.451 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.270 5.696 16.940 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.476 6.963 18.681 1.00 0.00 N ATOM 0 H ARG A 33 -7.890 5.294 10.810 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.523 7.978 11.979 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.648 6.769 12.440 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.742 5.423 13.100 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.273 8.145 14.276 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.778 7.331 14.654 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.366 5.283 15.295 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.959 6.321 15.169 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.561 7.407 17.157 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.164 5.327 15.995 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.094 5.458 17.492 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.758 7.570 19.077 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.301 6.723 19.230 1.00 0.00 H new ATOM 433 N CYS A 34 -6.225 5.274 13.359 1.00 0.00 N ATOM 434 CA CYS A 34 -5.053 4.762 14.060 1.00 0.00 C ATOM 435 C CYS A 34 -3.771 5.142 13.325 1.00 0.00 C ATOM 436 O CYS A 34 -2.776 5.519 13.945 1.00 0.00 O ATOM 437 CB CYS A 34 -5.142 3.241 14.201 1.00 0.00 C ATOM 438 SG CYS A 34 -6.674 2.656 14.994 1.00 0.00 S ATOM 0 H CYS A 34 -7.013 4.628 13.328 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.028 5.211 15.053 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.062 2.790 13.212 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.288 2.890 14.781 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.656 2.726 14.145 1.00 0.00 H new ATOM 443 N PHE A 35 -3.802 5.041 12.000 1.00 0.00 N ATOM 444 CA PHE A 35 -2.643 5.373 11.181 1.00 0.00 C ATOM 445 C PHE A 35 -2.249 6.836 11.363 1.00 0.00 C ATOM 446 O PHE A 35 -1.142 7.141 11.806 1.00 0.00 O ATOM 447 CB PHE A 35 -2.938 5.092 9.706 1.00 0.00 C ATOM 448 CG PHE A 35 -1.758 5.321 8.805 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.683 4.448 8.813 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.724 6.410 7.948 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.404 4.657 7.986 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.640 6.624 7.118 1.00 0.00 C ATOM 453 CZ PHE A 35 0.425 5.746 7.136 1.00 0.00 C ATOM 0 H PHE A 35 -4.617 4.732 11.471 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.810 4.748 11.504 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.271 4.059 9.600 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.762 5.727 9.381 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.694 3.594 9.474 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.555 7.100 7.929 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.237 3.970 8.004 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.626 7.477 6.456 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.273 5.910 6.487 1.00 0.00 H new ATOM 463 N ARG A 36 -3.164 7.736 11.017 1.00 0.00 N ATOM 464 CA ARG A 36 -2.912 9.167 11.140 1.00 0.00 C ATOM 465 C ARG A 36 -2.639 9.548 12.592 1.00 0.00 C ATOM 466 O ARG A 36 -2.233 10.672 12.882 1.00 0.00 O ATOM 467 CB ARG A 36 -4.105 9.964 10.608 1.00 0.00 C ATOM 468 CG ARG A 36 -4.425 9.679 9.149 1.00 0.00 C ATOM 469 CD ARG A 36 -5.170 10.838 8.506 1.00 0.00 C ATOM 470 NE ARG A 36 -4.287 11.966 8.220 1.00 0.00 N ATOM 471 CZ ARG A 36 -4.122 12.997 9.041 1.00 0.00 C ATOM 472 NH1 ARG A 36 -4.776 13.042 10.194 1.00 0.00 N ATOM 473 NH2 ARG A 36 -3.300 13.985 8.710 1.00 0.00 N ATOM 0 H ARG A 36 -4.086 7.500 10.650 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.029 9.407 10.547 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.982 9.738 11.215 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.902 11.028 10.726 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.501 9.491 8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.027 8.773 9.078 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.637 10.500 7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.972 11.165 9.167 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.769 11.962 7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.407 12.284 10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.647 13.835 10.823 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.795 13.953 7.825 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.174 14.776 9.341 1.00 0.00 H new ATOM 487 N GLU A 37 -2.867 8.603 13.499 1.00 0.00 N ATOM 488 CA GLU A 37 -2.647 8.841 14.921 1.00 0.00 C ATOM 489 C GLU A 37 -1.208 8.514 15.311 1.00 0.00 C ATOM 490 O GLU A 37 -0.585 9.237 16.087 1.00 0.00 O ATOM 491 CB GLU A 37 -3.617 8.003 15.757 1.00 0.00 C ATOM 492 CG GLU A 37 -5.033 8.552 15.778 1.00 0.00 C ATOM 493 CD GLU A 37 -5.261 9.537 16.908 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.518 9.088 18.045 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.181 10.758 16.656 1.00 0.00 O ATOM 0 H GLU A 37 -3.204 7.667 13.275 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.828 9.898 15.119 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.636 6.986 15.365 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.244 7.943 16.780 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.243 9.041 14.827 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.737 7.726 15.874 1.00 0.00 H new ATOM 502 N GLY A 38 -0.688 7.419 14.766 1.00 0.00 N ATOM 503 CA GLY A 38 0.673 7.014 15.069 1.00 0.00 C ATOM 504 C GLY A 38 1.604 7.179 13.885 1.00 0.00 C ATOM 505 O GLY A 38 2.729 7.658 14.032 1.00 0.00 O ATOM 0 H GLY A 38 -1.184 6.805 14.120 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.047 7.604 15.906 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.676 5.972 15.387 1.00 0.00 H new ATOM 509 N HIS A 39 1.137 6.780 12.706 1.00 0.00 N ATOM 510 CA HIS A 39 1.936 6.885 11.491 1.00 0.00 C ATOM 511 C HIS A 39 1.929 8.314 10.958 1.00 0.00 C ATOM 512 O HIS A 39 1.788 8.538 9.755 1.00 0.00 O ATOM 513 CB HIS A 39 1.408 5.927 10.423 1.00 0.00 C ATOM 514 CG HIS A 39 1.810 4.501 10.645 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.071 3.622 11.409 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.879 3.803 10.198 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.670 2.445 11.423 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.769 2.527 10.696 1.00 0.00 N ATOM 0 H HIS A 39 0.209 6.381 12.567 1.00 0.00 H new ATOM 0 HA HIS A 39 2.962 6.613 11.736 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.320 5.989 10.397 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.769 6.250 9.447 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.199 3.846 11.888 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.671 4.179 9.567 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.320 1.565 11.941 1.00 0.00 H new ATOM 526 N ASP A 40 2.081 9.278 11.859 1.00 0.00 N ATOM 527 CA ASP A 40 2.092 10.686 11.480 1.00 0.00 C ATOM 528 C ASP A 40 3.247 11.421 12.152 1.00 0.00 C ATOM 529 O ASP A 40 3.410 12.628 11.982 1.00 0.00 O ATOM 530 CB ASP A 40 0.764 11.347 11.852 1.00 0.00 C ATOM 531 CG ASP A 40 0.577 12.691 11.177 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.884 12.797 9.971 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.124 13.638 11.854 1.00 0.00 O ATOM 0 H ASP A 40 2.198 9.110 12.858 1.00 0.00 H new ATOM 0 HA ASP A 40 2.228 10.745 10.400 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.057 10.687 11.574 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.717 11.477 12.933 1.00 0.00 H new ATOM 538 N ASN A 41 4.045 10.684 12.918 1.00 0.00 N ATOM 539 CA ASN A 41 5.184 11.267 13.618 1.00 0.00 C ATOM 540 C ASN A 41 6.439 10.424 13.410 1.00 0.00 C ATOM 541 O ASN A 41 7.523 10.956 13.167 1.00 0.00 O ATOM 542 CB ASN A 41 4.882 11.390 15.113 1.00 0.00 C ATOM 543 CG ASN A 41 5.149 10.101 15.865 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.953 10.068 16.796 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.473 9.031 15.464 1.00 0.00 N ATOM 0 H ASN A 41 3.924 9.683 13.070 1.00 0.00 H new ATOM 0 HA ASN A 41 5.362 12.261 13.207 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.490 12.188 15.539 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.839 11.677 15.248 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.611 8.136 15.933 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.816 9.104 14.687 1.00 0.00 H new ATOM 552 N PHE A 42 6.284 9.108 13.505 1.00 0.00 N ATOM 553 CA PHE A 42 7.405 8.192 13.328 1.00 0.00 C ATOM 554 C PHE A 42 8.146 8.484 12.026 1.00 0.00 C ATOM 555 O PHE A 42 7.843 9.455 11.332 1.00 0.00 O ATOM 556 CB PHE A 42 6.912 6.743 13.333 1.00 0.00 C ATOM 557 CG PHE A 42 7.923 5.768 13.864 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.423 5.899 15.150 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.374 4.719 13.079 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.355 5.004 15.641 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.305 3.820 13.564 1.00 0.00 C ATOM 562 CZ PHE A 42 9.795 3.962 14.848 1.00 0.00 C ATOM 0 H PHE A 42 5.394 8.652 13.703 1.00 0.00 H new ATOM 0 HA PHE A 42 8.095 8.337 14.159 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.006 6.678 13.935 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.641 6.456 12.317 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.080 6.710 15.776 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.993 4.602 12.075 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.739 5.119 16.644 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.649 3.008 12.940 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.521 3.260 15.231 1.00 0.00 H new ATOM 572 N ASP A 43 9.117 7.638 11.703 1.00 0.00 N ATOM 573 CA ASP A 43 9.902 7.804 10.485 1.00 0.00 C ATOM 574 C ASP A 43 9.118 7.330 9.265 1.00 0.00 C ATOM 575 O ASP A 43 9.670 6.686 8.371 1.00 0.00 O ATOM 576 CB ASP A 43 11.218 7.033 10.592 1.00 0.00 C ATOM 577 CG ASP A 43 12.192 7.680 11.557 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.511 8.873 11.367 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.636 6.995 12.502 1.00 0.00 O ATOM 0 H ASP A 43 9.380 6.830 12.267 1.00 0.00 H new ATOM 0 HA ASP A 43 10.121 8.865 10.365 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.013 6.013 10.917 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.678 6.967 9.606 1.00 0.00 H new ATOM 584 N LEU A 44 7.830 7.652 9.234 1.00 0.00 N ATOM 585 CA LEU A 44 6.969 7.258 8.124 1.00 0.00 C ATOM 586 C LEU A 44 7.633 7.564 6.786 1.00 0.00 C ATOM 587 O LEU A 44 7.309 6.955 5.766 1.00 0.00 O ATOM 588 CB LEU A 44 5.623 7.980 8.215 1.00 0.00 C ATOM 589 CG LEU A 44 4.882 7.852 9.546 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.258 6.554 10.244 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.181 9.046 10.441 1.00 0.00 C ATOM 0 H LEU A 44 7.358 8.185 9.965 1.00 0.00 H new ATOM 0 HA LEU A 44 6.803 6.183 8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.787 9.039 8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.976 7.601 7.424 1.00 0.00 H new ATOM 0 HG LEU A 44 3.811 7.835 9.343 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.721 6.481 11.190 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.992 5.709 9.609 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.331 6.541 10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.645 8.937 11.384 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.252 9.095 10.636 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.860 9.962 9.945 1.00 0.00 H new ATOM 603 N LYS A 45 8.566 8.509 6.796 1.00 0.00 N ATOM 604 CA LYS A 45 9.280 8.894 5.584 1.00 0.00 C ATOM 605 C LYS A 45 9.651 7.667 4.758 1.00 0.00 C ATOM 606 O LYS A 45 9.787 7.747 3.538 1.00 0.00 O ATOM 607 CB LYS A 45 10.542 9.683 5.940 1.00 0.00 C ATOM 608 CG LYS A 45 11.498 8.925 6.845 1.00 0.00 C ATOM 609 CD LYS A 45 12.597 8.242 6.049 1.00 0.00 C ATOM 610 CE LYS A 45 13.795 9.158 5.851 1.00 0.00 C ATOM 611 NZ LYS A 45 14.915 8.464 5.158 1.00 0.00 N ATOM 0 H LYS A 45 8.846 9.023 7.631 1.00 0.00 H new ATOM 0 HA LYS A 45 8.620 9.525 4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.062 9.954 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.253 10.613 6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.942 9.613 7.564 1.00 0.00 H new ATOM 0 HG3 LYS A 45 10.945 8.180 7.417 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.912 7.336 6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.208 7.936 5.078 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.493 10.030 5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 45 14.137 9.523 6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.712 9.122 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 15.220 7.647 5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.596 8.138 4.223 1.00 0.00 H new ATOM 625 N GLU A 46 9.812 6.532 5.432 1.00 0.00 N ATOM 626 CA GLU A 46 10.166 5.288 4.758 1.00 0.00 C ATOM 627 C GLU A 46 8.949 4.378 4.621 1.00 0.00 C ATOM 628 O GLU A 46 8.823 3.634 3.648 1.00 0.00 O ATOM 629 CB GLU A 46 11.274 4.564 5.526 1.00 0.00 C ATOM 630 CG GLU A 46 10.816 3.985 6.854 1.00 0.00 C ATOM 631 CD GLU A 46 11.695 2.843 7.326 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.894 2.834 6.977 1.00 0.00 O ATOM 633 OE2 GLU A 46 11.184 1.958 8.043 1.00 0.00 O ATOM 0 H GLU A 46 9.703 6.448 6.443 1.00 0.00 H new ATOM 0 HA GLU A 46 10.527 5.535 3.760 1.00 0.00 H new ATOM 0 HB2 GLU A 46 11.669 3.760 4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 46 12.094 5.259 5.706 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.813 4.772 7.608 1.00 0.00 H new ATOM 0 HG3 GLU A 46 9.789 3.632 6.758 1.00 0.00 H new ATOM 640 N HIS A 47 8.055 4.442 5.603 1.00 0.00 N ATOM 641 CA HIS A 47 6.848 3.624 5.593 1.00 0.00 C ATOM 642 C HIS A 47 5.943 4.005 4.425 1.00 0.00 C ATOM 643 O HIS A 47 5.219 4.998 4.487 1.00 0.00 O ATOM 644 CB HIS A 47 6.090 3.780 6.911 1.00 0.00 C ATOM 645 CG HIS A 47 6.847 3.275 8.101 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.368 2.288 8.935 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.059 3.626 8.593 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.250 2.054 9.890 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.286 2.853 9.705 1.00 0.00 N ATOM 0 H HIS A 47 8.144 5.052 6.416 1.00 0.00 H new ATOM 0 HA HIS A 47 7.146 2.582 5.475 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.853 4.833 7.062 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.142 3.247 6.841 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.472 1.812 8.831 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.723 4.374 8.187 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.143 1.332 10.686 1.00 0.00 H new ATOM 657 N GLN A 48 5.992 3.210 3.361 1.00 0.00 N ATOM 658 CA GLN A 48 5.178 3.466 2.178 1.00 0.00 C ATOM 659 C GLN A 48 3.883 2.663 2.225 1.00 0.00 C ATOM 660 O GLN A 48 3.887 1.445 2.039 1.00 0.00 O ATOM 661 CB GLN A 48 5.961 3.121 0.910 1.00 0.00 C ATOM 662 CG GLN A 48 7.238 3.929 0.744 1.00 0.00 C ATOM 663 CD GLN A 48 7.026 5.411 0.983 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.384 6.095 0.185 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.566 5.916 2.086 1.00 0.00 N ATOM 0 H GLN A 48 6.586 2.384 3.294 1.00 0.00 H new ATOM 0 HA GLN A 48 4.926 4.526 2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.212 2.060 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.322 3.285 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.992 3.557 1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.630 3.779 -0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.090 5.313 2.720 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.457 6.907 2.300 1.00 0.00 H new ATOM 674 N THR A 49 2.774 3.352 2.475 1.00 0.00 N ATOM 675 CA THR A 49 1.471 2.703 2.548 1.00 0.00 C ATOM 676 C THR A 49 0.827 2.605 1.170 1.00 0.00 C ATOM 677 O THR A 49 1.342 3.151 0.194 1.00 0.00 O ATOM 678 CB THR A 49 0.519 3.458 3.495 1.00 0.00 C ATOM 679 OG1 THR A 49 0.655 4.870 3.301 1.00 0.00 O ATOM 680 CG2 THR A 49 0.810 3.110 4.946 1.00 0.00 C ATOM 0 H THR A 49 2.752 4.360 2.630 1.00 0.00 H new ATOM 0 HA THR A 49 1.640 1.700 2.939 1.00 0.00 H new ATOM 0 HB THR A 49 -0.503 3.156 3.264 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.046 5.343 3.905 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.125 3.655 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.677 2.039 5.097 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.836 3.386 5.188 1.00 0.00 H new ATOM 688 N SER A 50 -0.301 1.907 1.097 1.00 0.00 N ATOM 689 CA SER A 50 -1.014 1.735 -0.164 1.00 0.00 C ATOM 690 C SER A 50 -2.513 1.585 0.076 1.00 0.00 C ATOM 691 O SER A 50 -2.957 1.130 1.130 1.00 0.00 O ATOM 692 CB SER A 50 -0.481 0.513 -0.913 1.00 0.00 C ATOM 693 OG SER A 50 0.885 0.678 -1.253 1.00 0.00 O ATOM 0 H SER A 50 -0.742 1.451 1.896 1.00 0.00 H new ATOM 0 HA SER A 50 -0.848 2.625 -0.771 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.600 -0.377 -0.295 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.067 0.353 -1.818 1.00 0.00 H new ATOM 0 HG SER A 50 1.202 -0.118 -1.729 1.00 0.00 H new ATOM 699 N PRO A 51 -3.314 1.977 -0.927 1.00 0.00 N ATOM 700 CA PRO A 51 -4.776 1.895 -0.850 1.00 0.00 C ATOM 701 C PRO A 51 -5.278 0.456 -0.880 1.00 0.00 C ATOM 702 O PRO A 51 -5.695 -0.044 -1.925 1.00 0.00 O ATOM 703 CB PRO A 51 -5.239 2.649 -2.099 1.00 0.00 C ATOM 704 CG PRO A 51 -4.100 2.537 -3.053 1.00 0.00 C ATOM 705 CD PRO A 51 -2.854 2.528 -2.212 1.00 0.00 C ATOM 0 HA PRO A 51 -5.159 2.310 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.147 2.210 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.464 3.691 -1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.177 1.626 -3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.093 3.373 -3.752 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.073 1.911 -2.657 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.441 3.530 -2.095 1.00 0.00 H new ATOM 713 N TYR A 52 -5.237 -0.204 0.272 1.00 0.00 N ATOM 714 CA TYR A 52 -5.687 -1.587 0.377 1.00 0.00 C ATOM 715 C TYR A 52 -7.158 -1.653 0.776 1.00 0.00 C ATOM 716 O TYR A 52 -7.634 -0.844 1.573 1.00 0.00 O ATOM 717 CB TYR A 52 -4.836 -2.346 1.397 1.00 0.00 C ATOM 718 CG TYR A 52 -5.222 -3.800 1.545 1.00 0.00 C ATOM 719 CD1 TYR A 52 -6.216 -4.188 2.436 1.00 0.00 C ATOM 720 CD2 TYR A 52 -4.594 -4.787 0.795 1.00 0.00 C ATOM 721 CE1 TYR A 52 -6.572 -5.516 2.576 1.00 0.00 C ATOM 722 CE2 TYR A 52 -4.945 -6.116 0.927 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.934 -6.476 1.818 1.00 0.00 C ATOM 724 OH TYR A 52 -6.285 -7.799 1.954 1.00 0.00 O ATOM 0 H TYR A 52 -4.897 0.196 1.146 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.573 -2.054 -0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.789 -2.285 1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.922 -1.855 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.719 -3.439 3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.818 -4.510 0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.345 -5.801 3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.447 -6.870 0.335 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.742 -8.345 1.348 1.00 0.00 H new