USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 248 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 132 SER OG : rot 180:sc= 0 USER MOD Single : A 143 ASN : amide:sc= -0.0776 K(o=-0.078,f=-1.7) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -64:sc= 0.0938 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -3.6! C(o=-3.6!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.006 -5.349 1.879 1.00 0.00 N ATOM 89 CA LEU A 131 -2.022 -5.156 0.822 1.00 0.00 C ATOM 90 C LEU A 131 -2.108 -6.257 -0.226 1.00 0.00 C ATOM 91 O LEU A 131 -2.624 -7.345 0.034 1.00 0.00 O ATOM 92 CB LEU A 131 -0.603 -5.134 1.399 1.00 0.00 C ATOM 93 CG LEU A 131 -0.322 -4.077 2.472 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.139 -2.815 2.236 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.592 -4.642 3.859 1.00 0.00 C ATOM 0 HA LEU A 131 -2.243 -4.198 0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.391 -6.116 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 131 0.098 -4.983 0.578 1.00 0.00 H new ATOM 0 HG LEU A 131 0.731 -3.805 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -0.916 -2.086 3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -0.886 -2.395 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.201 -3.059 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.387 -3.878 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.635 -4.950 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 131 0.053 -5.503 4.033 1.00 0.00 H new ATOM 107 N SER A 132 -1.570 -5.970 -1.404 1.00 0.00 N ATOM 108 CA SER A 132 -1.549 -6.929 -2.497 1.00 0.00 C ATOM 109 C SER A 132 -0.131 -7.468 -2.671 1.00 0.00 C ATOM 110 O SER A 132 0.818 -6.907 -2.122 1.00 0.00 O ATOM 111 CB SER A 132 -2.032 -6.274 -3.795 1.00 0.00 C ATOM 112 OG SER A 132 -2.718 -5.062 -3.530 1.00 0.00 O ATOM 0 H SER A 132 -1.139 -5.073 -1.627 1.00 0.00 H new ATOM 0 HA SER A 132 -2.222 -7.754 -2.262 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.180 -6.078 -4.446 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.691 -6.959 -4.329 1.00 0.00 H new ATOM 0 HG SER A 132 -3.015 -4.663 -4.374 1.00 0.00 H new ATOM 118 N PRO A 133 0.044 -8.559 -3.430 1.00 0.00 N ATOM 119 CA PRO A 133 1.364 -9.151 -3.655 1.00 0.00 C ATOM 120 C PRO A 133 2.399 -8.109 -4.063 1.00 0.00 C ATOM 121 O PRO A 133 3.550 -8.161 -3.628 1.00 0.00 O ATOM 122 CB PRO A 133 1.133 -10.166 -4.787 1.00 0.00 C ATOM 123 CG PRO A 133 -0.261 -9.923 -5.274 1.00 0.00 C ATOM 124 CD PRO A 133 -1.007 -9.305 -4.128 1.00 0.00 C ATOM 0 HA PRO A 133 1.762 -9.607 -2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.857 -10.028 -5.590 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.248 -11.188 -4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.260 -9.261 -6.140 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.732 -10.855 -5.586 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.809 -8.651 -4.471 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.463 -10.059 -3.487 1.00 0.00 H new ATOM 132 N ALA A 134 1.983 -7.158 -4.890 1.00 0.00 N ATOM 133 CA ALA A 134 2.876 -6.101 -5.342 1.00 0.00 C ATOM 134 C ALA A 134 3.176 -5.127 -4.211 1.00 0.00 C ATOM 135 O ALA A 134 4.297 -4.633 -4.084 1.00 0.00 O ATOM 136 CB ALA A 134 2.275 -5.369 -6.532 1.00 0.00 C ATOM 0 H ALA A 134 1.034 -7.098 -5.260 1.00 0.00 H new ATOM 0 HA ALA A 134 3.815 -6.558 -5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.956 -4.582 -6.857 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.117 -6.072 -7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.321 -4.927 -6.244 1.00 0.00 H new ATOM 142 N ILE A 135 2.172 -4.860 -3.382 1.00 0.00 N ATOM 143 CA ILE A 135 2.339 -3.952 -2.256 1.00 0.00 C ATOM 144 C ILE A 135 3.216 -4.575 -1.187 1.00 0.00 C ATOM 145 O ILE A 135 3.929 -3.874 -0.482 1.00 0.00 O ATOM 146 CB ILE A 135 0.998 -3.567 -1.613 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.013 -3.152 -2.683 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.209 -2.449 -0.604 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.437 -1.970 -3.514 1.00 0.00 C ATOM 0 H ILE A 135 1.237 -5.259 -3.469 1.00 0.00 H new ATOM 0 HA ILE A 135 2.808 -3.054 -2.657 1.00 0.00 H new ATOM 0 HB ILE A 135 0.595 -4.435 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.200 -3.999 -3.343 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.960 -2.908 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.254 -2.181 -0.152 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.896 -2.785 0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.628 -1.578 -1.108 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.329 -1.731 -4.252 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.596 -1.109 -2.865 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.368 -2.217 -4.024 1.00 0.00 H new ATOM 161 N ARG A 136 3.159 -5.894 -1.064 1.00 0.00 N ATOM 162 CA ARG A 136 3.969 -6.582 -0.072 1.00 0.00 C ATOM 163 C ARG A 136 5.444 -6.423 -0.415 1.00 0.00 C ATOM 164 O ARG A 136 6.276 -6.152 0.457 1.00 0.00 O ATOM 165 CB ARG A 136 3.597 -8.065 -0.005 1.00 0.00 C ATOM 166 CG ARG A 136 3.932 -8.718 1.327 1.00 0.00 C ATOM 167 CD ARG A 136 4.399 -10.153 1.144 1.00 0.00 C ATOM 168 NE ARG A 136 5.835 -10.295 1.373 1.00 0.00 N ATOM 169 CZ ARG A 136 6.390 -10.360 2.582 1.00 0.00 C ATOM 170 NH1 ARG A 136 5.634 -10.296 3.672 1.00 0.00 N ATOM 171 NH2 ARG A 136 7.704 -10.489 2.701 1.00 0.00 N ATOM 0 H ARG A 136 2.568 -6.501 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 136 3.778 -6.139 0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.529 -8.172 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.116 -8.597 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.710 -8.143 1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.054 -8.700 1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 136 3.856 -10.801 1.832 1.00 0.00 H new ATOM 0 HD3 ARG A 136 4.158 -10.487 0.135 1.00 0.00 H new ATOM 0 HE ARG A 136 6.448 -10.347 0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 136 4.623 -10.197 3.586 1.00 0.00 H new ATOM 0 HH12 ARG A 136 6.065 -10.346 4.595 1.00 0.00 H new ATOM 0 HH21 ARG A 136 8.289 -10.538 1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 136 8.130 -10.539 3.627 1.00 0.00 H new ATOM 185 N ARG A 137 5.760 -6.561 -1.700 1.00 0.00 N ATOM 186 CA ARG A 137 7.130 -6.404 -2.164 1.00 0.00 C ATOM 187 C ARG A 137 7.559 -4.956 -1.997 1.00 0.00 C ATOM 188 O ARG A 137 8.633 -4.667 -1.472 1.00 0.00 O ATOM 189 CB ARG A 137 7.254 -6.831 -3.629 1.00 0.00 C ATOM 190 CG ARG A 137 8.060 -8.104 -3.825 1.00 0.00 C ATOM 191 CD ARG A 137 8.017 -8.574 -5.270 1.00 0.00 C ATOM 192 NE ARG A 137 9.156 -9.425 -5.605 1.00 0.00 N ATOM 193 CZ ARG A 137 9.237 -10.714 -5.284 1.00 0.00 C ATOM 194 NH1 ARG A 137 8.250 -11.305 -4.622 1.00 0.00 N ATOM 195 NH2 ARG A 137 10.310 -11.416 -5.627 1.00 0.00 N ATOM 0 H ARG A 137 5.087 -6.780 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 137 7.782 -7.043 -1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.256 -6.976 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.720 -6.025 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.094 -7.930 -3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.669 -8.887 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.091 -9.122 -5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 137 8.005 -7.708 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 137 9.934 -9.007 -6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 137 7.423 -10.771 -4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 137 8.319 -12.293 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 137 11.072 -10.967 -6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 137 10.373 -12.404 -5.381 1.00 0.00 H new ATOM 209 N LEU A 138 6.692 -4.050 -2.431 1.00 0.00 N ATOM 210 CA LEU A 138 6.954 -2.622 -2.321 1.00 0.00 C ATOM 211 C LEU A 138 7.122 -2.230 -0.861 1.00 0.00 C ATOM 212 O LEU A 138 7.981 -1.428 -0.515 1.00 0.00 O ATOM 213 CB LEU A 138 5.804 -1.823 -2.941 1.00 0.00 C ATOM 214 CG LEU A 138 6.010 -1.414 -4.402 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.837 -1.867 -5.258 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.203 0.091 -4.514 1.00 0.00 C ATOM 0 H LEU A 138 5.798 -4.281 -2.864 1.00 0.00 H new ATOM 0 HA LEU A 138 7.875 -2.396 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.892 -2.415 -2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.646 -0.923 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 138 6.911 -1.905 -4.770 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.004 -1.566 -6.292 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.746 -2.952 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.919 -1.408 -4.890 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.348 0.362 -5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.321 0.601 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.078 0.390 -3.937 1.00 0.00 H new ATOM 228 N LEU A 139 6.291 -2.810 -0.010 1.00 0.00 N ATOM 229 CA LEU A 139 6.332 -2.534 1.418 1.00 0.00 C ATOM 230 C LEU A 139 7.689 -2.903 1.996 1.00 0.00 C ATOM 231 O LEU A 139 8.254 -2.163 2.802 1.00 0.00 O ATOM 232 CB LEU A 139 5.222 -3.314 2.138 1.00 0.00 C ATOM 233 CG LEU A 139 3.883 -2.587 2.286 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.018 -3.277 3.330 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.086 -1.123 2.650 1.00 0.00 C ATOM 0 H LEU A 139 5.574 -3.481 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 139 6.171 -1.466 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.050 -4.245 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.579 -3.583 3.132 1.00 0.00 H new ATOM 0 HG LEU A 139 3.373 -2.626 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.069 -2.748 3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.831 -4.307 3.025 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.533 -3.271 4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.116 -0.635 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.624 -1.054 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.663 -0.630 1.868 1.00 0.00 H new ATOM 247 N ALA A 140 8.207 -4.053 1.579 1.00 0.00 N ATOM 248 CA ALA A 140 9.502 -4.523 2.058 1.00 0.00 C ATOM 249 C ALA A 140 10.649 -3.697 1.483 1.00 0.00 C ATOM 250 O ALA A 140 11.555 -3.288 2.208 1.00 0.00 O ATOM 251 CB ALA A 140 9.687 -5.995 1.719 1.00 0.00 C ATOM 0 H ALA A 140 7.751 -4.676 0.912 1.00 0.00 H new ATOM 0 HA ALA A 140 9.519 -4.402 3.141 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.658 -6.333 2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.899 -6.579 2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.637 -6.129 0.638 1.00 0.00 H new ATOM 257 N GLU A 141 10.607 -3.459 0.178 1.00 0.00 N ATOM 258 CA GLU A 141 11.649 -2.684 -0.491 1.00 0.00 C ATOM 259 C GLU A 141 11.550 -1.211 -0.119 1.00 0.00 C ATOM 260 O GLU A 141 12.555 -0.557 0.160 1.00 0.00 O ATOM 261 CB GLU A 141 11.550 -2.836 -2.012 1.00 0.00 C ATOM 262 CG GLU A 141 11.117 -4.220 -2.467 1.00 0.00 C ATOM 263 CD GLU A 141 12.114 -4.865 -3.411 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.772 -5.844 -3.002 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.236 -4.390 -4.560 1.00 0.00 O ATOM 0 H GLU A 141 9.865 -3.790 -0.439 1.00 0.00 H new ATOM 0 HA GLU A 141 12.613 -3.070 -0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.843 -2.101 -2.395 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.519 -2.606 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.983 -4.859 -1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.148 -4.149 -2.962 1.00 0.00 H new ATOM 272 N TRP A 142 10.327 -0.702 -0.121 1.00 0.00 N ATOM 273 CA TRP A 142 10.075 0.695 0.214 1.00 0.00 C ATOM 274 C TRP A 142 9.982 0.891 1.727 1.00 0.00 C ATOM 275 O TRP A 142 10.007 2.020 2.217 1.00 0.00 O ATOM 276 CB TRP A 142 8.783 1.177 -0.456 1.00 0.00 C ATOM 277 CG TRP A 142 8.828 1.111 -1.953 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.000 -0.005 -2.721 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.700 2.209 -2.861 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.986 0.334 -4.053 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.802 1.687 -4.164 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.507 3.582 -2.699 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.718 2.492 -5.298 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.423 4.381 -3.823 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.527 3.834 -5.108 1.00 0.00 C ATOM 0 H TRP A 142 9.489 -1.236 -0.352 1.00 0.00 H new ATOM 0 HA TRP A 142 10.913 1.286 -0.157 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.950 0.573 -0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.586 2.205 -0.151 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.128 -1.007 -2.338 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.095 -0.316 -4.832 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.425 4.012 -1.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.801 2.073 -6.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.275 5.445 -3.709 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.455 4.485 -5.967 1.00 0.00 H new ATOM 296 N ASN A 143 9.877 -0.214 2.467 1.00 0.00 N ATOM 297 CA ASN A 143 9.785 -0.155 3.922 1.00 0.00 C ATOM 298 C ASN A 143 8.628 0.739 4.363 1.00 0.00 C ATOM 299 O ASN A 143 8.810 1.660 5.160 1.00 0.00 O ATOM 300 CB ASN A 143 11.099 0.358 4.515 1.00 0.00 C ATOM 301 CG ASN A 143 11.217 0.068 5.999 1.00 0.00 C ATOM 302 OD1 ASN A 143 10.286 -0.449 6.617 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.364 0.400 6.577 1.00 0.00 N ATOM 0 H ASN A 143 9.854 -1.158 2.081 1.00 0.00 H new ATOM 0 HA ASN A 143 9.597 -1.164 4.290 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.936 -0.103 3.990 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.173 1.433 4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.501 0.229 7.573 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.108 0.826 6.025 1.00 0.00 H new ATOM 310 N LEU A 144 7.439 0.462 3.840 1.00 0.00 N ATOM 311 CA LEU A 144 6.255 1.241 4.184 1.00 0.00 C ATOM 312 C LEU A 144 5.390 0.500 5.197 1.00 0.00 C ATOM 313 O LEU A 144 5.460 -0.724 5.312 1.00 0.00 O ATOM 314 CB LEU A 144 5.436 1.551 2.926 1.00 0.00 C ATOM 315 CG LEU A 144 5.725 2.905 2.276 1.00 0.00 C ATOM 316 CD1 LEU A 144 4.762 3.158 1.126 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.635 4.024 3.302 1.00 0.00 C ATOM 0 H LEU A 144 7.269 -0.295 3.177 1.00 0.00 H new ATOM 0 HA LEU A 144 6.587 2.177 4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.619 0.767 2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.377 1.508 3.182 1.00 0.00 H new ATOM 0 HG LEU A 144 6.740 2.886 1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 144 4.981 4.125 0.674 1.00 0.00 H new ATOM 0 HD12 LEU A 144 4.875 2.374 0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 144 3.739 3.156 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 144 5.844 4.978 2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.633 4.046 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.364 3.851 4.094 1.00 0.00 H new ATOM 329 N ASP A 145 4.569 1.250 5.924 1.00 0.00 N ATOM 330 CA ASP A 145 3.684 0.667 6.925 1.00 0.00 C ATOM 331 C ASP A 145 2.229 0.775 6.482 1.00 0.00 C ATOM 332 O ASP A 145 1.675 1.871 6.400 1.00 0.00 O ATOM 333 CB ASP A 145 3.874 1.364 8.274 1.00 0.00 C ATOM 334 CG ASP A 145 3.028 0.745 9.369 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.225 1.477 9.984 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.169 -0.472 9.611 1.00 0.00 O ATOM 0 H ASP A 145 4.498 2.264 5.838 1.00 0.00 H new ATOM 0 HA ASP A 145 3.938 -0.387 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.925 1.316 8.560 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.619 2.419 8.174 1.00 0.00 H new ATOM 341 N ALA A 146 1.616 -0.369 6.195 1.00 0.00 N ATOM 342 CA ALA A 146 0.226 -0.402 5.755 1.00 0.00 C ATOM 343 C ALA A 146 -0.693 0.263 6.774 1.00 0.00 C ATOM 344 O ALA A 146 -1.666 0.924 6.412 1.00 0.00 O ATOM 345 CB ALA A 146 -0.213 -1.835 5.503 1.00 0.00 C ATOM 0 H ALA A 146 2.060 -1.285 6.259 1.00 0.00 H new ATOM 0 HA ALA A 146 0.155 0.159 4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.252 -1.845 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.415 -2.277 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.117 -2.412 6.423 1.00 0.00 H new ATOM 351 N SER A 147 -0.378 0.081 8.052 1.00 0.00 N ATOM 352 CA SER A 147 -1.175 0.662 9.126 1.00 0.00 C ATOM 353 C SER A 147 -1.147 2.186 9.068 1.00 0.00 C ATOM 354 O SER A 147 -2.098 2.850 9.481 1.00 0.00 O ATOM 355 CB SER A 147 -0.660 0.183 10.485 1.00 0.00 C ATOM 356 OG SER A 147 -1.040 -1.160 10.730 1.00 0.00 O ATOM 0 H SER A 147 0.424 -0.464 8.369 1.00 0.00 H new ATOM 0 HA SER A 147 -2.206 0.333 8.996 1.00 0.00 H new ATOM 0 HB2 SER A 147 0.426 0.268 10.516 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.053 0.825 11.273 1.00 0.00 H new ATOM 0 HG SER A 147 -0.697 -1.443 11.604 1.00 0.00 H new ATOM 362 N ALA A 148 -0.051 2.736 8.554 1.00 0.00 N ATOM 363 CA ALA A 148 0.098 4.183 8.445 1.00 0.00 C ATOM 364 C ALA A 148 -0.280 4.682 7.053 1.00 0.00 C ATOM 365 O ALA A 148 0.060 5.803 6.676 1.00 0.00 O ATOM 366 CB ALA A 148 1.524 4.590 8.783 1.00 0.00 C ATOM 0 H ALA A 148 0.746 2.202 8.207 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.584 4.644 9.159 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.623 5.672 8.698 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.758 4.283 9.802 1.00 0.00 H new ATOM 0 HB3 ALA A 148 2.214 4.107 8.091 1.00 0.00 H new ATOM 372 N ILE A 149 -0.986 3.849 6.292 1.00 0.00 N ATOM 373 CA ILE A 149 -1.404 4.218 4.945 1.00 0.00 C ATOM 374 C ILE A 149 -2.870 3.868 4.711 1.00 0.00 C ATOM 375 O ILE A 149 -3.356 2.840 5.181 1.00 0.00 O ATOM 376 CB ILE A 149 -0.544 3.519 3.874 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.944 3.713 4.173 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.883 4.053 2.491 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.828 2.663 3.537 1.00 0.00 C ATOM 0 H ILE A 149 -1.279 2.917 6.585 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.270 5.296 4.858 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.764 2.452 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.252 4.698 3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.095 3.698 5.252 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.267 3.550 1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.936 3.868 2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.689 5.125 2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.869 2.862 3.790 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.546 1.677 3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.706 2.692 2.454 1.00 0.00 H new ATOM 495 N LEU A 158 -4.940 -1.146 -0.165 1.00 0.00 N ATOM 496 CA LEU A 158 -4.498 -0.072 -1.048 1.00 0.00 C ATOM 497 C LEU A 158 -3.800 -0.641 -2.279 1.00 0.00 C ATOM 498 O LEU A 158 -3.172 -1.699 -2.218 1.00 0.00 O ATOM 499 CB LEU A 158 -3.590 0.913 -0.295 1.00 0.00 C ATOM 500 CG LEU A 158 -2.081 0.653 -0.378 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.311 1.953 -0.214 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.655 -0.351 0.681 1.00 0.00 C ATOM 0 HA LEU A 158 -5.375 0.479 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.785 1.916 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.880 0.909 0.756 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.856 0.236 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.241 1.753 -0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.596 2.647 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.543 2.393 0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.581 -0.524 0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.893 0.040 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.185 -1.291 0.526 1.00 0.00 H new ATOM 514 N THR A 159 -3.926 0.061 -3.398 1.00 0.00 N ATOM 515 CA THR A 159 -3.321 -0.375 -4.651 1.00 0.00 C ATOM 516 C THR A 159 -2.054 0.414 -4.959 1.00 0.00 C ATOM 517 O THR A 159 -1.686 1.325 -4.218 1.00 0.00 O ATOM 518 CB THR A 159 -4.329 -0.235 -5.788 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.677 1.123 -5.993 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.605 -1.001 -5.531 1.00 0.00 C ATOM 0 H THR A 159 -4.443 0.938 -3.464 1.00 0.00 H new ATOM 0 HA THR A 159 -3.039 -1.423 -4.550 1.00 0.00 H new ATOM 0 HB THR A 159 -3.837 -0.646 -6.670 1.00 0.00 H new ATOM 0 HG1 THR A 159 -5.133 1.468 -5.197 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.286 -0.866 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.376 -2.060 -5.416 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.075 -0.630 -4.620 1.00 0.00 H new ATOM 528 N ARG A 160 -1.390 0.056 -6.056 1.00 0.00 N ATOM 529 CA ARG A 160 -0.156 0.725 -6.454 1.00 0.00 C ATOM 530 C ARG A 160 -0.381 2.225 -6.600 1.00 0.00 C ATOM 531 O ARG A 160 0.522 3.025 -6.354 1.00 0.00 O ATOM 532 CB ARG A 160 0.357 0.147 -7.774 1.00 0.00 C ATOM 533 CG ARG A 160 -0.638 0.267 -8.917 1.00 0.00 C ATOM 534 CD ARG A 160 0.031 0.035 -10.263 1.00 0.00 C ATOM 535 NE ARG A 160 0.059 -1.381 -10.622 1.00 0.00 N ATOM 536 CZ ARG A 160 0.249 -1.826 -11.862 1.00 0.00 C ATOM 537 NH1 ARG A 160 0.427 -0.973 -12.862 1.00 0.00 N ATOM 538 NH2 ARG A 160 0.260 -3.131 -12.102 1.00 0.00 N ATOM 0 H ARG A 160 -1.686 -0.692 -6.683 1.00 0.00 H new ATOM 0 HA ARG A 160 0.590 0.557 -5.677 1.00 0.00 H new ATOM 0 HB2 ARG A 160 1.279 0.658 -8.051 1.00 0.00 H new ATOM 0 HB3 ARG A 160 0.606 -0.904 -7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 160 -1.442 -0.456 -8.779 1.00 0.00 H new ATOM 0 HG3 ARG A 160 -1.094 1.257 -8.902 1.00 0.00 H new ATOM 0 HD2 ARG A 160 -0.500 0.594 -11.033 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.050 0.422 -10.233 1.00 0.00 H new ATOM 0 HE ARG A 160 -0.075 -2.068 -9.880 1.00 0.00 H new ATOM 0 HH11 ARG A 160 0.419 0.031 -12.683 1.00 0.00 H new ATOM 0 HH12 ARG A 160 0.572 -1.321 -13.810 1.00 0.00 H new ATOM 0 HH21 ARG A 160 0.123 -3.791 -11.337 1.00 0.00 H new ATOM 0 HH22 ARG A 160 0.405 -3.474 -13.052 1.00 0.00 H new ATOM 552 N GLU A 161 -1.594 2.599 -6.980 1.00 0.00 N ATOM 553 CA GLU A 161 -1.942 4.004 -7.134 1.00 0.00 C ATOM 554 C GLU A 161 -2.101 4.657 -5.765 1.00 0.00 C ATOM 555 O GLU A 161 -1.777 5.832 -5.579 1.00 0.00 O ATOM 556 CB GLU A 161 -3.233 4.152 -7.941 1.00 0.00 C ATOM 557 CG GLU A 161 -3.134 3.600 -9.354 1.00 0.00 C ATOM 558 CD GLU A 161 -3.809 2.251 -9.502 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.034 2.171 -9.266 1.00 0.00 O ATOM 560 OE2 GLU A 161 -3.114 1.275 -9.853 1.00 0.00 O ATOM 0 H GLU A 161 -2.353 1.950 -7.187 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.138 4.503 -7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.040 3.641 -7.416 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.502 5.207 -7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.587 4.307 -10.049 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.084 3.509 -9.632 1.00 0.00 H new ATOM 567 N ASP A 162 -2.593 3.881 -4.804 1.00 0.00 N ATOM 568 CA ASP A 162 -2.787 4.378 -3.449 1.00 0.00 C ATOM 569 C ASP A 162 -1.444 4.539 -2.750 1.00 0.00 C ATOM 570 O ASP A 162 -1.227 5.499 -2.007 1.00 0.00 O ATOM 571 CB ASP A 162 -3.680 3.425 -2.654 1.00 0.00 C ATOM 572 CG ASP A 162 -5.122 3.459 -3.122 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.649 4.570 -3.339 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.724 2.375 -3.271 1.00 0.00 O ATOM 0 H ASP A 162 -2.864 2.907 -4.940 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.275 5.351 -3.504 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.295 2.409 -2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.637 3.688 -1.597 1.00 0.00 H new ATOM 579 N VAL A 163 -0.538 3.599 -3.002 1.00 0.00 N ATOM 580 CA VAL A 163 0.790 3.650 -2.401 1.00 0.00 C ATOM 581 C VAL A 163 1.628 4.731 -3.066 1.00 0.00 C ATOM 582 O VAL A 163 2.297 5.505 -2.389 1.00 0.00 O ATOM 583 CB VAL A 163 1.548 2.301 -2.489 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.260 2.005 -1.180 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.614 1.157 -2.843 1.00 0.00 C ATOM 0 H VAL A 163 -0.697 2.798 -3.614 1.00 0.00 H new ATOM 0 HA VAL A 163 0.639 3.877 -1.346 1.00 0.00 H new ATOM 0 HB VAL A 163 2.287 2.391 -3.286 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.787 1.054 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 163 2.975 2.800 -0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.529 1.949 -0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.181 0.228 -2.896 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.158 1.068 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.148 1.353 -3.809 1.00 0.00 H new ATOM 595 N GLU A 164 1.580 4.793 -4.395 1.00 0.00 N ATOM 596 CA GLU A 164 2.335 5.802 -5.127 1.00 0.00 C ATOM 597 C GLU A 164 1.893 7.195 -4.696 1.00 0.00 C ATOM 598 O GLU A 164 2.713 8.095 -4.525 1.00 0.00 O ATOM 599 CB GLU A 164 2.164 5.621 -6.640 1.00 0.00 C ATOM 600 CG GLU A 164 0.863 6.185 -7.185 1.00 0.00 C ATOM 601 CD GLU A 164 0.733 6.010 -8.686 1.00 0.00 C ATOM 602 OE1 GLU A 164 0.176 6.915 -9.342 1.00 0.00 O ATOM 603 OE2 GLU A 164 1.188 4.969 -9.203 1.00 0.00 O ATOM 0 H GLU A 164 1.032 4.163 -4.980 1.00 0.00 H new ATOM 0 HA GLU A 164 3.393 5.682 -4.895 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.999 6.102 -7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.215 4.558 -6.877 1.00 0.00 H new ATOM 0 HG2 GLU A 164 0.024 5.694 -6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.800 7.245 -6.940 1.00 0.00 H new ATOM 610 N LYS A 165 0.586 7.354 -4.504 1.00 0.00 N ATOM 611 CA LYS A 165 0.032 8.629 -4.069 1.00 0.00 C ATOM 612 C LYS A 165 0.509 8.949 -2.658 1.00 0.00 C ATOM 613 O LYS A 165 0.872 10.085 -2.352 1.00 0.00 O ATOM 614 CB LYS A 165 -1.498 8.590 -4.112 1.00 0.00 C ATOM 615 CG LYS A 165 -2.087 9.171 -5.387 1.00 0.00 C ATOM 616 CD LYS A 165 -2.270 10.677 -5.282 1.00 0.00 C ATOM 617 CE LYS A 165 -3.601 11.120 -5.869 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.607 11.409 -4.811 1.00 0.00 N ATOM 0 H LYS A 165 -0.106 6.617 -4.643 1.00 0.00 H new ATOM 0 HA LYS A 165 0.378 9.410 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.830 7.557 -4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.891 9.140 -3.257 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.433 8.941 -6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -3.048 8.700 -5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.214 10.979 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -1.456 11.181 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -3.450 12.011 -6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.983 10.342 -6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.500 11.708 -5.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.771 10.552 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.254 12.169 -4.195 1.00 0.00 H new ATOM 632 N HIS A 166 0.517 7.928 -1.807 1.00 0.00 N ATOM 633 CA HIS A 166 0.963 8.079 -0.428 1.00 0.00 C ATOM 634 C HIS A 166 2.478 8.246 -0.377 1.00 0.00 C ATOM 635 O HIS A 166 3.011 8.966 0.467 1.00 0.00 O ATOM 636 CB HIS A 166 0.552 6.858 0.398 1.00 0.00 C ATOM 637 CG HIS A 166 0.953 6.949 1.838 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.128 7.454 2.821 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.105 6.597 2.461 1.00 0.00 C ATOM 640 CE1 HIS A 166 0.755 7.410 3.984 1.00 0.00 C ATOM 641 NE2 HIS A 166 1.954 6.894 3.792 1.00 0.00 N ATOM 0 H HIS A 166 0.218 6.984 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 166 0.493 8.968 -0.009 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.529 6.735 0.337 1.00 0.00 H new ATOM 0 HB3 HIS A 166 0.999 5.966 -0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 166 2.978 6.164 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 166 0.354 7.740 4.931 1.00 0.00 H new ATOM 0 HE2 HIS A 166 2.656 6.741 4.516 1.00 0.00 H new ATOM 650 N LEU A 167 3.160 7.566 -1.291 1.00 0.00 N ATOM 651 CA LEU A 167 4.613 7.619 -1.370 1.00 0.00 C ATOM 652 C LEU A 167 5.093 9.048 -1.608 1.00 0.00 C ATOM 653 O LEU A 167 6.176 9.430 -1.166 1.00 0.00 O ATOM 654 CB LEU A 167 5.107 6.706 -2.495 1.00 0.00 C ATOM 655 CG LEU A 167 5.185 5.218 -2.138 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.468 4.387 -3.380 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.252 4.982 -1.080 1.00 0.00 C ATOM 0 H LEU A 167 2.725 6.967 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 167 5.022 7.274 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.446 6.823 -3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.096 7.041 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 167 4.223 4.908 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.520 3.333 -3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.669 4.535 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.418 4.697 -3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.295 3.920 -0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.220 5.307 -1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.006 5.550 -0.183 1.00 0.00 H new ATOM 669 N ALA A 168 4.278 9.832 -2.306 1.00 0.00 N ATOM 670 CA ALA A 168 4.618 11.218 -2.600 1.00 0.00 C ATOM 671 C ALA A 168 4.233 12.133 -1.441 1.00 0.00 C ATOM 672 O ALA A 168 4.873 13.159 -1.208 1.00 0.00 O ATOM 673 CB ALA A 168 3.933 11.669 -3.880 1.00 0.00 C ATOM 0 H ALA A 168 3.378 9.530 -2.678 1.00 0.00 H new ATOM 0 HA ALA A 168 5.697 11.281 -2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.196 12.706 -4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.259 11.040 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.853 11.585 -3.764 1.00 0.00 H new