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 X(o=0,f=0.014) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -65:sc= 0.118 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -4.62 K(o=-4.6,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.057 -5.556 1.560 1.00 0.00 N ATOM 89 CA LEU A 131 -2.032 -5.382 0.537 1.00 0.00 C ATOM 90 C LEU A 131 -2.047 -6.525 -0.468 1.00 0.00 C ATOM 91 O LEU A 131 -2.537 -7.618 -0.181 1.00 0.00 O ATOM 92 CB LEU A 131 -0.642 -5.302 1.175 1.00 0.00 C ATOM 93 CG LEU A 131 -0.443 -4.208 2.228 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.277 -2.975 1.910 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.775 -4.740 3.616 1.00 0.00 C ATOM 0 HA LEU A 131 -2.254 -4.451 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.420 -6.265 1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 131 0.091 -5.152 0.382 1.00 0.00 H new ATOM 0 HG LEU A 131 0.606 -3.911 2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.113 -2.217 2.676 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -0.983 -2.578 0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.333 -3.246 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.628 -3.950 4.353 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.813 -5.071 3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.121 -5.580 3.850 1.00 0.00 H new ATOM 107 N SER A 132 -1.478 -6.267 -1.639 1.00 0.00 N ATOM 108 CA SER A 132 -1.390 -7.269 -2.689 1.00 0.00 C ATOM 109 C SER A 132 0.055 -7.738 -2.827 1.00 0.00 C ATOM 110 O SER A 132 0.956 -7.168 -2.212 1.00 0.00 O ATOM 111 CB SER A 132 -1.891 -6.699 -4.019 1.00 0.00 C ATOM 112 OG SER A 132 -3.193 -7.171 -4.317 1.00 0.00 O ATOM 0 H SER A 132 -1.069 -5.366 -1.884 1.00 0.00 H new ATOM 0 HA SER A 132 -2.020 -8.118 -2.422 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.897 -5.610 -3.972 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.207 -6.980 -4.820 1.00 0.00 H new ATOM 0 HG SER A 132 -3.491 -6.792 -5.170 1.00 0.00 H new ATOM 118 N PRO A 133 0.304 -8.782 -3.630 1.00 0.00 N ATOM 119 CA PRO A 133 1.657 -9.307 -3.826 1.00 0.00 C ATOM 120 C PRO A 133 2.650 -8.214 -4.202 1.00 0.00 C ATOM 121 O PRO A 133 3.797 -8.226 -3.757 1.00 0.00 O ATOM 122 CB PRO A 133 1.491 -10.307 -4.971 1.00 0.00 C ATOM 123 CG PRO A 133 0.062 -10.728 -4.904 1.00 0.00 C ATOM 124 CD PRO A 133 -0.702 -9.532 -4.405 1.00 0.00 C ATOM 0 HA PRO A 133 2.059 -9.752 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.724 -9.850 -5.933 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.160 -11.159 -4.852 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.299 -11.040 -5.884 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.063 -11.578 -4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.100 -8.938 -5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.549 -9.826 -3.785 1.00 0.00 H new ATOM 132 N ALA A 134 2.201 -7.267 -5.016 1.00 0.00 N ATOM 133 CA ALA A 134 3.053 -6.165 -5.437 1.00 0.00 C ATOM 134 C ALA A 134 3.301 -5.204 -4.281 1.00 0.00 C ATOM 135 O ALA A 134 4.415 -4.719 -4.093 1.00 0.00 O ATOM 136 CB ALA A 134 2.433 -5.434 -6.620 1.00 0.00 C ATOM 0 H ALA A 134 1.255 -7.241 -5.396 1.00 0.00 H new ATOM 0 HA ALA A 134 4.013 -6.574 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.083 -4.613 -6.922 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.313 -6.127 -7.453 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.459 -5.038 -6.333 1.00 0.00 H new ATOM 142 N ILE A 135 2.255 -4.940 -3.503 1.00 0.00 N ATOM 143 CA ILE A 135 2.368 -4.045 -2.361 1.00 0.00 C ATOM 144 C ILE A 135 3.232 -4.661 -1.276 1.00 0.00 C ATOM 145 O ILE A 135 3.908 -3.949 -0.541 1.00 0.00 O ATOM 146 CB ILE A 135 0.998 -3.707 -1.752 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.017 -3.272 -2.842 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.150 -2.624 -0.696 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.493 -2.079 -3.643 1.00 0.00 C ATOM 0 H ILE A 135 1.324 -5.332 -3.644 1.00 0.00 H new ATOM 0 HA ILE A 135 2.825 -3.129 -2.734 1.00 0.00 H new ATOM 0 HB ILE A 135 0.595 -4.601 -1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.155 -4.109 -3.519 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.941 -3.031 -2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.174 -2.391 -0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.815 -2.976 0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.570 -1.727 -1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.252 -1.826 -4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.638 -1.228 -2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.436 -2.322 -4.132 1.00 0.00 H new ATOM 161 N ARG A 136 3.207 -5.984 -1.171 1.00 0.00 N ATOM 162 CA ARG A 136 4.008 -6.661 -0.163 1.00 0.00 C ATOM 163 C ARG A 136 5.488 -6.483 -0.477 1.00 0.00 C ATOM 164 O ARG A 136 6.299 -6.203 0.410 1.00 0.00 O ATOM 165 CB ARG A 136 3.650 -8.149 -0.101 1.00 0.00 C ATOM 166 CG ARG A 136 3.479 -8.674 1.314 1.00 0.00 C ATOM 167 CD ARG A 136 4.268 -9.956 1.534 1.00 0.00 C ATOM 168 NE ARG A 136 3.749 -10.732 2.657 1.00 0.00 N ATOM 169 CZ ARG A 136 4.090 -11.995 2.906 1.00 0.00 C ATOM 170 NH1 ARG A 136 4.948 -12.626 2.115 1.00 0.00 N ATOM 171 NH2 ARG A 136 3.571 -12.628 3.949 1.00 0.00 N ATOM 0 H ARG A 136 2.649 -6.600 -1.762 1.00 0.00 H new ATOM 0 HA ARG A 136 3.796 -6.220 0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.727 -8.316 -0.656 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.430 -8.723 -0.601 1.00 0.00 H new ATOM 0 HG2 ARG A 136 3.808 -7.917 2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 136 2.423 -8.858 1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 136 4.235 -10.562 0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 136 5.314 -9.711 1.715 1.00 0.00 H new ATOM 0 HE ARG A 136 3.087 -10.280 3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 136 5.350 -12.144 1.311 1.00 0.00 H new ATOM 0 HH12 ARG A 136 5.206 -13.593 2.311 1.00 0.00 H new ATOM 0 HH21 ARG A 136 2.911 -12.148 4.560 1.00 0.00 H new ATOM 0 HH22 ARG A 136 3.832 -13.595 4.140 1.00 0.00 H new ATOM 185 N ARG A 137 5.829 -6.617 -1.757 1.00 0.00 N ATOM 186 CA ARG A 137 7.205 -6.444 -2.193 1.00 0.00 C ATOM 187 C ARG A 137 7.613 -4.990 -2.021 1.00 0.00 C ATOM 188 O ARG A 137 8.682 -4.686 -1.495 1.00 0.00 O ATOM 189 CB ARG A 137 7.364 -6.873 -3.654 1.00 0.00 C ATOM 190 CG ARG A 137 8.252 -8.093 -3.837 1.00 0.00 C ATOM 191 CD ARG A 137 7.798 -8.940 -5.014 1.00 0.00 C ATOM 192 NE ARG A 137 8.902 -9.692 -5.605 1.00 0.00 N ATOM 193 CZ ARG A 137 8.791 -10.431 -6.707 1.00 0.00 C ATOM 194 NH1 ARG A 137 7.628 -10.519 -7.340 1.00 0.00 N ATOM 195 NH2 ARG A 137 9.846 -11.083 -7.176 1.00 0.00 N ATOM 0 H ARG A 137 5.172 -6.844 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 137 7.853 -7.073 -1.582 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.379 -7.085 -4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.780 -6.043 -4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.283 -7.774 -3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.238 -8.694 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.023 -9.632 -4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.350 -8.297 -5.772 1.00 0.00 H new ATOM 0 HE ARG A 137 9.812 -9.648 -5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 137 6.814 -10.019 -6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 137 7.548 -11.086 -8.184 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.742 -11.018 -6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.762 -11.649 -8.020 1.00 0.00 H new ATOM 209 N LEU A 138 6.733 -4.094 -2.453 1.00 0.00 N ATOM 210 CA LEU A 138 6.975 -2.664 -2.337 1.00 0.00 C ATOM 211 C LEU A 138 7.115 -2.275 -0.873 1.00 0.00 C ATOM 212 O LEU A 138 7.970 -1.477 -0.509 1.00 0.00 O ATOM 213 CB LEU A 138 5.827 -1.876 -2.974 1.00 0.00 C ATOM 214 CG LEU A 138 6.062 -1.443 -4.424 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.879 -1.829 -5.300 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.312 0.057 -4.499 1.00 0.00 C ATOM 0 H LEU A 138 5.843 -4.336 -2.888 1.00 0.00 H new ATOM 0 HA LEU A 138 7.900 -2.425 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.924 -2.485 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.639 -0.987 -2.372 1.00 0.00 H new ATOM 0 HG LEU A 138 6.946 -1.961 -4.795 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.067 -1.512 -6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.744 -2.910 -5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.977 -1.342 -4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.477 0.347 -5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.446 0.590 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.192 0.309 -3.908 1.00 0.00 H new ATOM 228 N LEU A 139 6.262 -2.853 -0.041 1.00 0.00 N ATOM 229 CA LEU A 139 6.275 -2.578 1.389 1.00 0.00 C ATOM 230 C LEU A 139 7.625 -2.938 1.994 1.00 0.00 C ATOM 231 O LEU A 139 8.162 -2.200 2.819 1.00 0.00 O ATOM 232 CB LEU A 139 5.158 -3.364 2.089 1.00 0.00 C ATOM 233 CG LEU A 139 3.804 -2.657 2.185 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.910 -3.356 3.197 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.975 -1.189 2.551 1.00 0.00 C ATOM 0 H LEU A 139 5.548 -3.520 -0.333 1.00 0.00 H new ATOM 0 HA LEU A 139 6.104 -1.511 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.017 -4.307 1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.490 -3.610 3.098 1.00 0.00 H new ATOM 0 HG LEU A 139 3.329 -2.706 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.951 -2.840 3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.749 -4.389 2.888 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.388 -3.340 4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 139 2.996 -0.713 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.477 -1.111 3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.574 -0.691 1.788 1.00 0.00 H new ATOM 247 N ALA A 140 8.164 -4.079 1.579 1.00 0.00 N ATOM 248 CA ALA A 140 9.453 -4.540 2.085 1.00 0.00 C ATOM 249 C ALA A 140 10.606 -3.699 1.546 1.00 0.00 C ATOM 250 O ALA A 140 11.489 -3.287 2.300 1.00 0.00 O ATOM 251 CB ALA A 140 9.660 -6.007 1.740 1.00 0.00 C ATOM 0 H ALA A 140 7.731 -4.700 0.896 1.00 0.00 H new ATOM 0 HA ALA A 140 9.443 -4.426 3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.625 -6.338 2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.867 -6.602 2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.637 -6.133 0.658 1.00 0.00 H new ATOM 257 N GLU A 141 10.596 -3.450 0.244 1.00 0.00 N ATOM 258 CA GLU A 141 11.648 -2.660 -0.391 1.00 0.00 C ATOM 259 C GLU A 141 11.518 -1.192 -0.017 1.00 0.00 C ATOM 260 O GLU A 141 12.504 -0.525 0.295 1.00 0.00 O ATOM 261 CB GLU A 141 11.597 -2.808 -1.914 1.00 0.00 C ATOM 262 CG GLU A 141 11.199 -4.196 -2.387 1.00 0.00 C ATOM 263 CD GLU A 141 12.241 -4.828 -3.291 1.00 0.00 C ATOM 264 OE1 GLU A 141 13.405 -4.954 -2.858 1.00 0.00 O ATOM 265 OE2 GLU A 141 11.893 -5.195 -4.433 1.00 0.00 O ATOM 0 H GLU A 141 9.873 -3.782 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 141 12.607 -3.035 -0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.890 -2.082 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.576 -2.562 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 141 11.038 -4.838 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.250 -4.136 -2.920 1.00 0.00 H new ATOM 272 N TRP A 142 10.289 -0.700 -0.053 1.00 0.00 N ATOM 273 CA TRP A 142 10.005 0.691 0.278 1.00 0.00 C ATOM 274 C TRP A 142 9.862 0.881 1.788 1.00 0.00 C ATOM 275 O TRP A 142 9.829 2.011 2.276 1.00 0.00 O ATOM 276 CB TRP A 142 8.729 1.153 -0.433 1.00 0.00 C ATOM 277 CG TRP A 142 8.835 1.113 -1.927 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.036 0.010 -2.707 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.748 2.227 -2.822 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.080 0.371 -4.032 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.905 1.726 -4.129 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.551 3.598 -2.645 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.872 2.551 -5.250 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.518 4.416 -3.759 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.677 3.890 -5.046 1.00 0.00 C ATOM 0 H TRP A 142 9.467 -1.246 -0.310 1.00 0.00 H new ATOM 0 HA TRP A 142 10.844 1.297 -0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.897 0.523 -0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.495 2.170 -0.119 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.145 -0.999 -2.336 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.220 -0.266 -4.816 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.427 4.012 -1.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.996 2.149 -6.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.367 5.478 -3.634 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.645 4.555 -5.896 1.00 0.00 H new ATOM 296 N ASN A 143 9.777 -0.226 2.527 1.00 0.00 N ATOM 297 CA ASN A 143 9.642 -0.166 3.980 1.00 0.00 C ATOM 298 C ASN A 143 8.480 0.737 4.385 1.00 0.00 C ATOM 299 O ASN A 143 8.660 1.706 5.123 1.00 0.00 O ATOM 300 CB ASN A 143 10.941 0.338 4.611 1.00 0.00 C ATOM 301 CG ASN A 143 12.086 -0.642 4.441 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.674 -0.748 3.365 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.409 -1.365 5.508 1.00 0.00 N ATOM 0 H ASN A 143 9.799 -1.171 2.144 1.00 0.00 H new ATOM 0 HA ASN A 143 9.436 -1.173 4.343 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.214 1.292 4.161 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.778 0.521 5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.171 -2.040 5.455 1.00 0.00 H new ATOM 0 HD22 ASN A 143 11.895 -1.245 6.380 1.00 0.00 H new ATOM 310 N LEU A 144 7.287 0.412 3.898 1.00 0.00 N ATOM 311 CA LEU A 144 6.097 1.195 4.211 1.00 0.00 C ATOM 312 C LEU A 144 5.182 0.437 5.167 1.00 0.00 C ATOM 313 O LEU A 144 5.224 -0.792 5.239 1.00 0.00 O ATOM 314 CB LEU A 144 5.337 1.546 2.929 1.00 0.00 C ATOM 315 CG LEU A 144 5.740 2.870 2.276 1.00 0.00 C ATOM 316 CD1 LEU A 144 4.862 3.156 1.066 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.652 4.010 3.279 1.00 0.00 C ATOM 0 H LEU A 144 7.119 -0.387 3.286 1.00 0.00 H new ATOM 0 HA LEU A 144 6.418 2.116 4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.484 0.743 2.207 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.271 1.580 3.155 1.00 0.00 H new ATOM 0 HG LEU A 144 6.774 2.787 1.941 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.162 4.101 0.614 1.00 0.00 H new ATOM 0 HD12 LEU A 144 4.974 2.353 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 144 3.820 3.219 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 144 5.942 4.943 2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.629 4.094 3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.322 3.811 4.116 1.00 0.00 H new ATOM 329 N ASP A 145 4.354 1.177 5.898 1.00 0.00 N ATOM 330 CA ASP A 145 3.427 0.574 6.848 1.00 0.00 C ATOM 331 C ASP A 145 1.993 0.668 6.337 1.00 0.00 C ATOM 332 O ASP A 145 1.430 1.757 6.237 1.00 0.00 O ATOM 333 CB ASP A 145 3.542 1.260 8.211 1.00 0.00 C ATOM 334 CG ASP A 145 3.125 0.352 9.351 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.369 -0.869 9.258 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.556 0.864 10.338 1.00 0.00 O ATOM 0 H ASP A 145 4.306 2.195 5.850 1.00 0.00 H new ATOM 0 HA ASP A 145 3.688 -0.479 6.957 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.571 1.584 8.366 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.921 2.156 8.218 1.00 0.00 H new ATOM 341 N ALA A 146 1.410 -0.481 6.011 1.00 0.00 N ATOM 342 CA ALA A 146 0.042 -0.526 5.508 1.00 0.00 C ATOM 343 C ALA A 146 -0.937 0.056 6.519 1.00 0.00 C ATOM 344 O ALA A 146 -1.841 0.812 6.161 1.00 0.00 O ATOM 345 CB ALA A 146 -0.344 -1.955 5.160 1.00 0.00 C ATOM 0 H ALA A 146 1.863 -1.392 6.086 1.00 0.00 H new ATOM 0 HA ALA A 146 -0.006 0.083 4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.368 -1.975 4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.330 -2.338 4.394 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.272 -2.579 6.051 1.00 0.00 H new ATOM 351 N SER A 147 -0.748 -0.300 7.783 1.00 0.00 N ATOM 352 CA SER A 147 -1.612 0.185 8.853 1.00 0.00 C ATOM 353 C SER A 147 -1.611 1.709 8.908 1.00 0.00 C ATOM 354 O SER A 147 -2.602 2.327 9.298 1.00 0.00 O ATOM 355 CB SER A 147 -1.161 -0.387 10.198 1.00 0.00 C ATOM 356 OG SER A 147 -2.273 -0.729 11.006 1.00 0.00 O ATOM 0 H SER A 147 -0.003 -0.924 8.093 1.00 0.00 H new ATOM 0 HA SER A 147 -2.628 -0.150 8.645 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.543 -1.269 10.032 1.00 0.00 H new ATOM 0 HB3 SER A 147 -0.541 0.343 10.718 1.00 0.00 H new ATOM 0 HG SER A 147 -1.958 -1.094 11.859 1.00 0.00 H new ATOM 362 N ALA A 148 -0.492 2.309 8.516 1.00 0.00 N ATOM 363 CA ALA A 148 -0.362 3.761 8.520 1.00 0.00 C ATOM 364 C ALA A 148 -0.856 4.369 7.210 1.00 0.00 C ATOM 365 O ALA A 148 -1.131 5.566 7.137 1.00 0.00 O ATOM 366 CB ALA A 148 1.084 4.158 8.775 1.00 0.00 C ATOM 0 H ALA A 148 0.338 1.812 8.192 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.986 4.151 9.324 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.168 5.245 8.776 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.403 3.769 9.742 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.718 3.745 7.990 1.00 0.00 H new ATOM 372 N ILE A 149 -0.964 3.540 6.174 1.00 0.00 N ATOM 373 CA ILE A 149 -1.423 4.007 4.870 1.00 0.00 C ATOM 374 C ILE A 149 -2.872 3.604 4.619 1.00 0.00 C ATOM 375 O ILE A 149 -3.323 2.554 5.076 1.00 0.00 O ATOM 376 CB ILE A 149 -0.545 3.454 3.731 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.937 3.661 4.047 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.909 4.122 2.414 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.836 2.594 3.459 1.00 0.00 C ATOM 0 H ILE A 149 -0.741 2.546 6.213 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.347 5.094 4.882 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.728 2.383 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.248 4.635 3.669 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.070 3.681 5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.281 3.722 1.618 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.956 3.926 2.184 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.751 5.197 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.872 2.805 3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.552 1.619 3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.732 2.588 2.374 1.00 0.00 H new ATOM 495 N LEU A 158 -4.944 -1.026 -0.123 1.00 0.00 N ATOM 496 CA LEU A 158 -4.492 0.034 -1.018 1.00 0.00 C ATOM 497 C LEU A 158 -3.810 -0.547 -2.253 1.00 0.00 C ATOM 498 O LEU A 158 -3.157 -1.590 -2.183 1.00 0.00 O ATOM 499 CB LEU A 158 -3.556 1.003 -0.275 1.00 0.00 C ATOM 500 CG LEU A 158 -2.055 0.697 -0.358 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.244 1.966 -0.151 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.669 -0.352 0.670 1.00 0.00 C ATOM 0 HA LEU A 158 -5.365 0.593 -1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.723 2.007 -0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.844 1.019 0.776 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.837 0.304 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.181 1.733 -0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.501 2.692 -0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.467 2.384 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.601 -0.557 0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.901 0.016 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.228 -1.269 0.482 1.00 0.00 H new ATOM 514 N THR A 159 -3.968 0.134 -3.382 1.00 0.00 N ATOM 515 CA THR A 159 -3.370 -0.310 -4.636 1.00 0.00 C ATOM 516 C THR A 159 -2.093 0.466 -4.929 1.00 0.00 C ATOM 517 O THR A 159 -1.725 1.371 -4.182 1.00 0.00 O ATOM 518 CB THR A 159 -4.364 -0.142 -5.786 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.400 1.204 -6.226 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.775 -0.543 -5.417 1.00 0.00 C ATOM 0 H THR A 159 -4.506 0.997 -3.455 1.00 0.00 H new ATOM 0 HA THR A 159 -3.117 -1.366 -4.539 1.00 0.00 H new ATOM 0 HB THR A 159 -4.009 -0.805 -6.575 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.749 1.773 -5.509 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.430 -0.400 -6.276 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.789 -1.592 -5.120 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.123 0.073 -4.588 1.00 0.00 H new ATOM 528 N ARG A 160 -1.420 0.110 -6.021 1.00 0.00 N ATOM 529 CA ARG A 160 -0.178 0.772 -6.404 1.00 0.00 C ATOM 530 C ARG A 160 -0.390 2.275 -6.548 1.00 0.00 C ATOM 531 O ARG A 160 0.524 3.065 -6.310 1.00 0.00 O ATOM 532 CB ARG A 160 0.348 0.193 -7.719 1.00 0.00 C ATOM 533 CG ARG A 160 1.732 0.699 -8.096 1.00 0.00 C ATOM 534 CD ARG A 160 1.884 0.835 -9.603 1.00 0.00 C ATOM 535 NE ARG A 160 2.714 -0.228 -10.168 1.00 0.00 N ATOM 536 CZ ARG A 160 2.730 -0.548 -11.459 1.00 0.00 C ATOM 537 NH1 ARG A 160 1.963 0.107 -12.323 1.00 0.00 N ATOM 538 NH2 ARG A 160 3.515 -1.526 -11.890 1.00 0.00 N ATOM 0 H ARG A 160 -1.715 -0.633 -6.655 1.00 0.00 H new ATOM 0 HA ARG A 160 0.557 0.598 -5.618 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.376 -0.894 -7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.350 0.438 -8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.909 1.665 -7.623 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.488 0.013 -7.713 1.00 0.00 H new ATOM 0 HD2 ARG A 160 0.899 0.813 -10.070 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.326 1.803 -9.837 1.00 0.00 H new ATOM 0 HE ARG A 160 3.316 -0.755 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.357 0.860 -11.998 1.00 0.00 H new ATOM 0 HH12 ARG A 160 1.980 -0.143 -13.312 1.00 0.00 H new ATOM 0 HH21 ARG A 160 4.107 -2.033 -11.232 1.00 0.00 H new ATOM 0 HH22 ARG A 160 3.527 -1.771 -12.880 1.00 0.00 H new ATOM 552 N GLU A 161 -1.602 2.664 -6.923 1.00 0.00 N ATOM 553 CA GLU A 161 -1.931 4.073 -7.076 1.00 0.00 C ATOM 554 C GLU A 161 -2.076 4.732 -5.709 1.00 0.00 C ATOM 555 O GLU A 161 -1.737 5.904 -5.528 1.00 0.00 O ATOM 556 CB GLU A 161 -3.224 4.237 -7.878 1.00 0.00 C ATOM 557 CG GLU A 161 -3.531 5.679 -8.247 1.00 0.00 C ATOM 558 CD GLU A 161 -4.454 5.791 -9.443 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.557 5.205 -9.400 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.074 6.463 -10.426 1.00 0.00 O ATOM 0 H GLU A 161 -2.371 2.025 -7.126 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.121 4.560 -7.618 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.154 3.644 -8.790 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.055 3.834 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.987 6.179 -7.393 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.599 6.201 -8.462 1.00 0.00 H new ATOM 567 N ASP A 162 -2.576 3.967 -4.744 1.00 0.00 N ATOM 568 CA ASP A 162 -2.760 4.471 -3.392 1.00 0.00 C ATOM 569 C ASP A 162 -1.415 4.623 -2.696 1.00 0.00 C ATOM 570 O ASP A 162 -1.203 5.559 -1.923 1.00 0.00 O ATOM 571 CB ASP A 162 -3.662 3.530 -2.592 1.00 0.00 C ATOM 572 CG ASP A 162 -5.095 3.543 -3.085 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.750 4.602 -2.979 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.563 2.495 -3.578 1.00 0.00 O ATOM 0 H ASP A 162 -2.860 2.996 -4.875 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.237 5.449 -3.450 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.269 2.515 -2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.640 3.817 -1.541 1.00 0.00 H new ATOM 579 N VAL A 163 -0.502 3.702 -2.984 1.00 0.00 N ATOM 580 CA VAL A 163 0.828 3.744 -2.389 1.00 0.00 C ATOM 581 C VAL A 163 1.650 4.861 -3.014 1.00 0.00 C ATOM 582 O VAL A 163 2.293 5.630 -2.309 1.00 0.00 O ATOM 583 CB VAL A 163 1.601 2.409 -2.533 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.302 2.058 -1.232 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.683 1.275 -2.951 1.00 0.00 C ATOM 0 H VAL A 163 -0.657 2.922 -3.622 1.00 0.00 H new ATOM 0 HA VAL A 163 0.680 3.926 -1.325 1.00 0.00 H new ATOM 0 HB VAL A 163 2.347 2.544 -3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.840 1.118 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.006 2.849 -0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.563 1.955 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.260 0.355 -3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.096 1.142 -2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.225 1.513 -3.911 1.00 0.00 H new ATOM 595 N GLU A 164 1.615 4.958 -4.342 1.00 0.00 N ATOM 596 CA GLU A 164 2.356 6.004 -5.036 1.00 0.00 C ATOM 597 C GLU A 164 1.887 7.374 -4.564 1.00 0.00 C ATOM 598 O GLU A 164 2.692 8.275 -4.331 1.00 0.00 O ATOM 599 CB GLU A 164 2.197 5.870 -6.554 1.00 0.00 C ATOM 600 CG GLU A 164 0.850 6.342 -7.076 1.00 0.00 C ATOM 601 CD GLU A 164 0.760 6.293 -8.589 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.821 6.301 -9.247 1.00 0.00 O ATOM 603 OE2 GLU A 164 -0.372 6.247 -9.114 1.00 0.00 O ATOM 0 H GLU A 164 1.088 4.332 -4.951 1.00 0.00 H new ATOM 0 HA GLU A 164 3.415 5.895 -4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.986 6.441 -7.044 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.338 4.826 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 164 0.062 5.722 -6.649 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.671 7.363 -6.738 1.00 0.00 H new ATOM 610 N LYS A 165 0.574 7.513 -4.403 1.00 0.00 N ATOM 611 CA LYS A 165 -0.006 8.763 -3.933 1.00 0.00 C ATOM 612 C LYS A 165 0.470 9.050 -2.514 1.00 0.00 C ATOM 613 O LYS A 165 0.809 10.184 -2.175 1.00 0.00 O ATOM 614 CB LYS A 165 -1.534 8.694 -3.971 1.00 0.00 C ATOM 615 CG LYS A 165 -2.118 8.911 -5.358 1.00 0.00 C ATOM 616 CD LYS A 165 -2.938 10.190 -5.426 1.00 0.00 C ATOM 617 CE LYS A 165 -2.805 10.866 -6.780 1.00 0.00 C ATOM 618 NZ LYS A 165 -3.158 12.311 -6.717 1.00 0.00 N ATOM 0 H LYS A 165 -0.105 6.776 -4.591 1.00 0.00 H new ATOM 0 HA LYS A 165 0.319 9.569 -4.591 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.855 7.721 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.940 9.445 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.312 8.956 -6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.745 8.061 -5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.986 9.962 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.612 10.874 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -1.782 10.758 -7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.452 10.366 -7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -3.054 12.735 -7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.142 12.414 -6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -2.524 12.794 -6.049 1.00 0.00 H new ATOM 632 N HIS A 166 0.503 8.004 -1.696 1.00 0.00 N ATOM 633 CA HIS A 166 0.950 8.120 -0.313 1.00 0.00 C ATOM 634 C HIS A 166 2.461 8.317 -0.258 1.00 0.00 C ATOM 635 O HIS A 166 2.978 9.028 0.604 1.00 0.00 O ATOM 636 CB HIS A 166 0.566 6.864 0.473 1.00 0.00 C ATOM 637 CG HIS A 166 0.995 6.902 1.907 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.162 7.297 2.933 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.180 6.594 2.487 1.00 0.00 C ATOM 640 CE1 HIS A 166 0.816 7.232 4.079 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.042 6.808 3.836 1.00 0.00 N ATOM 0 H HIS A 166 0.224 7.062 -1.969 1.00 0.00 H new ATOM 0 HA HIS A 166 0.463 8.986 0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.515 6.734 0.429 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.012 5.993 -0.008 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.068 6.245 1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 166 0.415 7.483 5.050 1.00 0.00 H new ATOM 0 HE2 HIS A 166 2.769 6.663 4.537 1.00 0.00 H new ATOM 650 N LEU A 167 3.157 7.676 -1.188 1.00 0.00 N ATOM 651 CA LEU A 167 4.609 7.760 -1.267 1.00 0.00 C ATOM 652 C LEU A 167 5.064 9.208 -1.412 1.00 0.00 C ATOM 653 O LEU A 167 6.137 9.583 -0.940 1.00 0.00 O ATOM 654 CB LEU A 167 5.117 6.927 -2.448 1.00 0.00 C ATOM 655 CG LEU A 167 5.232 5.423 -2.185 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.570 4.683 -3.469 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.281 5.149 -1.117 1.00 0.00 C ATOM 0 H LEU A 167 2.734 7.087 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 167 5.027 7.363 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.448 7.081 -3.295 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.096 7.304 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 167 4.270 5.060 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.648 3.615 -3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.785 4.855 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.520 5.048 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.350 4.075 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.248 5.525 -1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 167 5.997 5.650 -0.191 1.00 0.00 H new ATOM 669 N ALA A 168 4.239 10.019 -2.068 1.00 0.00 N ATOM 670 CA ALA A 168 4.554 11.427 -2.274 1.00 0.00 C ATOM 671 C ALA A 168 4.064 12.275 -1.106 1.00 0.00 C ATOM 672 O ALA A 168 4.680 13.280 -0.753 1.00 0.00 O ATOM 673 CB ALA A 168 3.945 11.918 -3.578 1.00 0.00 C ATOM 0 H ALA A 168 3.347 9.724 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 168 5.638 11.527 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.188 12.971 -3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.347 11.338 -4.409 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.862 11.797 -3.542 1.00 0.00 H new