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 -141:sc= -1.29 USER MOD Single : A 143 ASN : amide:sc= -0.443 X(o=-0.44,f=-0.011) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot 129:sc= 0.17 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -2.37 X(o=-2.4,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.236 -5.713 1.568 1.00 0.00 N ATOM 89 CA LEU A 131 -2.257 -5.426 0.528 1.00 0.00 C ATOM 90 C LEU A 131 -2.245 -6.511 -0.541 1.00 0.00 C ATOM 91 O LEU A 131 -2.821 -7.583 -0.364 1.00 0.00 O ATOM 92 CB LEU A 131 -0.860 -5.299 1.134 1.00 0.00 C ATOM 93 CG LEU A 131 -0.651 -4.089 2.041 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.305 -4.313 3.397 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.833 -3.802 2.201 1.00 0.00 C ATOM 0 HA LEU A 131 -2.542 -4.483 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.646 -6.202 1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.133 -5.255 0.323 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.124 -3.223 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.144 -3.439 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.375 -4.472 3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -0.865 -5.189 3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.968 -2.937 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.325 -4.668 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.271 -3.595 1.225 1.00 0.00 H new ATOM 107 N SER A 132 -1.563 -6.223 -1.644 1.00 0.00 N ATOM 108 CA SER A 132 -1.444 -7.168 -2.745 1.00 0.00 C ATOM 109 C SER A 132 0.002 -7.639 -2.870 1.00 0.00 C ATOM 110 O SER A 132 0.894 -7.092 -2.220 1.00 0.00 O ATOM 111 CB SER A 132 -1.905 -6.523 -4.054 1.00 0.00 C ATOM 112 OG SER A 132 -2.772 -7.385 -4.770 1.00 0.00 O ATOM 0 H SER A 132 -1.082 -5.337 -1.798 1.00 0.00 H new ATOM 0 HA SER A 132 -2.081 -8.028 -2.541 1.00 0.00 H new ATOM 0 HB2 SER A 132 -2.416 -5.584 -3.840 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.038 -6.281 -4.669 1.00 0.00 H new ATOM 0 HG SER A 132 -2.579 -7.321 -5.729 1.00 0.00 H new ATOM 118 N PRO A 133 0.260 -8.658 -3.703 1.00 0.00 N ATOM 119 CA PRO A 133 1.613 -9.187 -3.894 1.00 0.00 C ATOM 120 C PRO A 133 2.619 -8.091 -4.224 1.00 0.00 C ATOM 121 O PRO A 133 3.759 -8.122 -3.762 1.00 0.00 O ATOM 122 CB PRO A 133 1.458 -10.150 -5.074 1.00 0.00 C ATOM 123 CG PRO A 133 0.026 -10.560 -5.042 1.00 0.00 C ATOM 124 CD PRO A 133 -0.738 -9.373 -4.519 1.00 0.00 C ATOM 0 HA PRO A 133 1.997 -9.662 -2.991 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.710 -9.665 -6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.119 -11.011 -4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.321 -10.839 -6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.116 -11.429 -4.399 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.116 -8.749 -5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.599 -9.679 -3.924 1.00 0.00 H new ATOM 132 N ALA A 134 2.188 -7.119 -5.019 1.00 0.00 N ATOM 133 CA ALA A 134 3.053 -6.012 -5.399 1.00 0.00 C ATOM 134 C ALA A 134 3.290 -5.082 -4.217 1.00 0.00 C ATOM 135 O ALA A 134 4.394 -4.569 -4.030 1.00 0.00 O ATOM 136 CB ALA A 134 2.453 -5.246 -6.568 1.00 0.00 C ATOM 0 H ALA A 134 1.247 -7.076 -5.411 1.00 0.00 H new ATOM 0 HA ALA A 134 4.015 -6.420 -5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.112 -4.422 -6.840 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.338 -5.915 -7.421 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.478 -4.852 -6.282 1.00 0.00 H new ATOM 142 N ILE A 135 2.250 -4.874 -3.415 1.00 0.00 N ATOM 143 CA ILE A 135 2.356 -4.011 -2.247 1.00 0.00 C ATOM 144 C ILE A 135 3.213 -4.657 -1.174 1.00 0.00 C ATOM 145 O ILE A 135 3.892 -3.968 -0.419 1.00 0.00 O ATOM 146 CB ILE A 135 0.980 -3.686 -1.645 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.011 -3.227 -2.737 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.123 -2.619 -0.569 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.462 -1.975 -3.456 1.00 0.00 C ATOM 0 H ILE A 135 1.329 -5.290 -3.553 1.00 0.00 H new ATOM 0 HA ILE A 135 2.819 -3.085 -2.587 1.00 0.00 H new ATOM 0 HB ILE A 135 0.573 -4.589 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.111 -4.030 -3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -0.968 -3.048 -2.292 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.143 -2.394 -0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.783 -2.983 0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.546 -1.715 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.272 -1.708 -4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.557 -1.159 -2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.426 -2.155 -3.931 1.00 0.00 H new ATOM 161 N ARG A 136 3.187 -5.982 -1.109 1.00 0.00 N ATOM 162 CA ARG A 136 3.985 -6.694 -0.120 1.00 0.00 C ATOM 163 C ARG A 136 5.463 -6.513 -0.433 1.00 0.00 C ATOM 164 O ARG A 136 6.277 -6.258 0.458 1.00 0.00 O ATOM 165 CB ARG A 136 3.625 -8.182 -0.106 1.00 0.00 C ATOM 166 CG ARG A 136 4.234 -8.946 1.059 1.00 0.00 C ATOM 167 CD ARG A 136 5.496 -9.685 0.644 1.00 0.00 C ATOM 168 NE ARG A 136 6.519 -9.651 1.686 1.00 0.00 N ATOM 169 CZ ARG A 136 7.806 -9.913 1.471 1.00 0.00 C ATOM 170 NH1 ARG A 136 8.232 -10.230 0.254 1.00 0.00 N ATOM 171 NH2 ARG A 136 8.671 -9.858 2.475 1.00 0.00 N ATOM 0 H ARG A 136 2.630 -6.579 -1.721 1.00 0.00 H new ATOM 0 HA ARG A 136 3.773 -6.283 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.540 -8.284 -0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 136 3.956 -8.636 -1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 136 4.467 -8.253 1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.506 -9.658 1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 136 5.249 -10.721 0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 136 5.893 -9.240 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 136 6.230 -9.412 2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 136 7.572 -10.274 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 136 9.220 -10.430 0.095 1.00 0.00 H new ATOM 0 HH21 ARG A 136 8.350 -9.615 3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 136 9.657 -10.059 2.310 1.00 0.00 H new ATOM 185 N ARG A 137 5.798 -6.612 -1.716 1.00 0.00 N ATOM 186 CA ARG A 137 7.171 -6.429 -2.152 1.00 0.00 C ATOM 187 C ARG A 137 7.573 -4.976 -1.969 1.00 0.00 C ATOM 188 O ARG A 137 8.635 -4.673 -1.429 1.00 0.00 O ATOM 189 CB ARG A 137 7.331 -6.845 -3.618 1.00 0.00 C ATOM 190 CG ARG A 137 8.118 -8.135 -3.802 1.00 0.00 C ATOM 191 CD ARG A 137 7.466 -9.048 -4.829 1.00 0.00 C ATOM 192 NE ARG A 137 6.789 -10.182 -4.202 1.00 0.00 N ATOM 193 CZ ARG A 137 5.855 -10.913 -4.804 1.00 0.00 C ATOM 194 NH1 ARG A 137 5.482 -10.635 -6.046 1.00 0.00 N ATOM 195 NH2 ARG A 137 5.292 -11.928 -4.161 1.00 0.00 N ATOM 0 H ARG A 137 5.138 -6.817 -2.466 1.00 0.00 H new ATOM 0 HA ARG A 137 7.822 -7.060 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.343 -6.965 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.831 -6.043 -4.162 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.135 -7.900 -4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.193 -8.655 -2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 137 6.748 -8.477 -5.417 1.00 0.00 H new ATOM 0 HD3 ARG A 137 8.224 -9.416 -5.521 1.00 0.00 H new ATOM 0 HE ARG A 137 7.048 -10.427 -3.246 1.00 0.00 H new ATOM 0 HH11 ARG A 137 5.912 -9.857 -6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 137 4.765 -11.200 -6.502 1.00 0.00 H new ATOM 0 HH21 ARG A 137 5.576 -12.147 -3.206 1.00 0.00 H new ATOM 0 HH22 ARG A 137 4.576 -12.489 -4.622 1.00 0.00 H new ATOM 209 N LEU A 138 6.698 -4.079 -2.407 1.00 0.00 N ATOM 210 CA LEU A 138 6.941 -2.651 -2.281 1.00 0.00 C ATOM 211 C LEU A 138 7.101 -2.268 -0.818 1.00 0.00 C ATOM 212 O LEU A 138 7.967 -1.479 -0.464 1.00 0.00 O ATOM 213 CB LEU A 138 5.793 -1.853 -2.902 1.00 0.00 C ATOM 214 CG LEU A 138 6.008 -1.436 -4.360 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.822 -1.848 -5.218 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.240 0.065 -4.458 1.00 0.00 C ATOM 0 H LEU A 138 5.812 -4.318 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 138 7.862 -2.414 -2.813 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.882 -2.448 -2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.629 -0.957 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 138 6.895 -1.948 -4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.996 -1.542 -6.250 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.701 -2.930 -5.176 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.918 -1.367 -4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.391 0.343 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.372 0.594 -4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.123 0.335 -3.879 1.00 0.00 H new ATOM 228 N LEU A 139 6.259 -2.841 0.029 1.00 0.00 N ATOM 229 CA LEU A 139 6.306 -2.565 1.456 1.00 0.00 C ATOM 230 C LEU A 139 7.669 -2.931 2.023 1.00 0.00 C ATOM 231 O LEU A 139 8.257 -2.173 2.797 1.00 0.00 O ATOM 232 CB LEU A 139 5.210 -3.350 2.189 1.00 0.00 C ATOM 233 CG LEU A 139 3.879 -2.622 2.416 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.254 -3.063 3.731 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.052 -1.109 2.403 1.00 0.00 C ATOM 0 H LEU A 139 5.533 -3.502 -0.249 1.00 0.00 H new ATOM 0 HA LEU A 139 6.137 -1.498 1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.008 -4.261 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.601 -3.656 3.159 1.00 0.00 H new ATOM 0 HG LEU A 139 3.216 -2.888 1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.310 -2.538 3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.072 -4.137 3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.932 -2.830 4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.086 -0.631 2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.742 -0.815 3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.452 -0.797 1.438 1.00 0.00 H new ATOM 247 N ALA A 140 8.158 -4.102 1.638 1.00 0.00 N ATOM 248 CA ALA A 140 9.453 -4.579 2.111 1.00 0.00 C ATOM 249 C ALA A 140 10.608 -3.766 1.530 1.00 0.00 C ATOM 250 O ALA A 140 11.519 -3.365 2.253 1.00 0.00 O ATOM 251 CB ALA A 140 9.625 -6.054 1.782 1.00 0.00 C ATOM 0 H ALA A 140 7.680 -4.739 1.001 1.00 0.00 H new ATOM 0 HA ALA A 140 9.475 -4.449 3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.596 -6.396 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.836 -6.629 2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.567 -6.195 0.703 1.00 0.00 H new ATOM 257 N GLU A 141 10.569 -3.531 0.224 1.00 0.00 N ATOM 258 CA GLU A 141 11.622 -2.770 -0.444 1.00 0.00 C ATOM 259 C GLU A 141 11.539 -1.296 -0.080 1.00 0.00 C ATOM 260 O GLU A 141 12.549 -0.650 0.199 1.00 0.00 O ATOM 261 CB GLU A 141 11.527 -2.926 -1.965 1.00 0.00 C ATOM 262 CG GLU A 141 11.094 -4.309 -2.420 1.00 0.00 C ATOM 263 CD GLU A 141 12.122 -4.984 -3.309 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.658 -4.310 -4.213 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.390 -6.186 -3.100 1.00 0.00 O ATOM 0 H GLU A 141 9.824 -3.854 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 141 12.579 -3.166 -0.105 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.822 -2.190 -2.352 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.498 -2.698 -2.404 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.911 -4.933 -1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.150 -4.230 -2.959 1.00 0.00 H new ATOM 272 N TRP A 142 10.323 -0.773 -0.088 1.00 0.00 N ATOM 273 CA TRP A 142 10.084 0.629 0.237 1.00 0.00 C ATOM 274 C TRP A 142 9.985 0.837 1.748 1.00 0.00 C ATOM 275 O TRP A 142 9.975 1.972 2.224 1.00 0.00 O ATOM 276 CB TRP A 142 8.804 1.122 -0.446 1.00 0.00 C ATOM 277 CG TRP A 142 8.865 1.050 -1.941 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.032 -0.071 -2.702 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.762 2.146 -2.856 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.039 0.262 -4.036 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.873 1.617 -4.156 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.585 3.523 -2.702 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.813 2.418 -5.293 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.525 4.317 -3.832 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.638 3.763 -5.113 1.00 0.00 C ATOM 0 H TRP A 142 9.480 -1.300 -0.317 1.00 0.00 H new ATOM 0 HA TRP A 142 10.931 1.208 -0.131 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.961 0.527 -0.095 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.614 2.153 -0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.142 -1.073 -2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.150 -0.393 -4.810 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.497 3.959 -1.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.901 1.993 -6.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.389 5.383 -3.725 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.586 4.410 -5.976 1.00 0.00 H new ATOM 296 N ASN A 143 9.917 -0.263 2.501 1.00 0.00 N ATOM 297 CA ASN A 143 9.824 -0.189 3.956 1.00 0.00 C ATOM 298 C ASN A 143 8.691 0.737 4.388 1.00 0.00 C ATOM 299 O ASN A 143 8.898 1.673 5.161 1.00 0.00 O ATOM 300 CB ASN A 143 11.150 0.296 4.546 1.00 0.00 C ATOM 301 CG ASN A 143 12.224 -0.773 4.511 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.623 -1.303 5.549 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.700 -1.096 3.314 1.00 0.00 N ATOM 0 H ASN A 143 9.925 -1.212 2.126 1.00 0.00 H new ATOM 0 HA ASN A 143 9.609 -1.189 4.332 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.493 1.170 3.992 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.991 0.614 5.576 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.425 -1.809 3.229 1.00 0.00 H new ATOM 0 HD22 ASN A 143 12.341 -0.632 2.480 1.00 0.00 H new ATOM 310 N LEU A 144 7.490 0.469 3.886 1.00 0.00 N ATOM 311 CA LEU A 144 6.325 1.280 4.223 1.00 0.00 C ATOM 312 C LEU A 144 5.384 0.521 5.152 1.00 0.00 C ATOM 313 O LEU A 144 5.430 -0.706 5.233 1.00 0.00 O ATOM 314 CB LEU A 144 5.577 1.700 2.954 1.00 0.00 C ATOM 315 CG LEU A 144 6.206 2.860 2.181 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.499 3.052 0.846 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.157 4.142 3.003 1.00 0.00 C ATOM 0 H LEU A 144 7.298 -0.302 3.246 1.00 0.00 H new ATOM 0 HA LEU A 144 6.677 2.173 4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.507 0.838 2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.558 1.976 3.226 1.00 0.00 H new ATOM 0 HG LEU A 144 7.251 2.619 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.958 3.881 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.587 2.141 0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.446 3.271 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 144 6.609 4.955 2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.120 4.390 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.707 3.999 3.933 1.00 0.00 H new ATOM 329 N ASP A 145 4.527 1.260 5.849 1.00 0.00 N ATOM 330 CA ASP A 145 3.571 0.658 6.771 1.00 0.00 C ATOM 331 C ASP A 145 2.146 0.819 6.251 1.00 0.00 C ATOM 332 O ASP A 145 1.622 1.930 6.183 1.00 0.00 O ATOM 333 CB ASP A 145 3.696 1.294 8.156 1.00 0.00 C ATOM 334 CG ASP A 145 2.931 0.526 9.216 1.00 0.00 C ATOM 335 OD1 ASP A 145 2.633 -0.665 8.989 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.629 1.117 10.275 1.00 0.00 O ATOM 0 H ASP A 145 4.475 2.277 5.793 1.00 0.00 H new ATOM 0 HA ASP A 145 3.795 -0.406 6.848 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.748 1.344 8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.327 2.319 8.117 1.00 0.00 H new ATOM 341 N ALA A 146 1.527 -0.297 5.882 1.00 0.00 N ATOM 342 CA ALA A 146 0.165 -0.280 5.365 1.00 0.00 C ATOM 343 C ALA A 146 -0.803 0.310 6.385 1.00 0.00 C ATOM 344 O ALA A 146 -1.680 1.101 6.040 1.00 0.00 O ATOM 345 CB ALA A 146 -0.268 -1.683 4.970 1.00 0.00 C ATOM 0 H ALA A 146 1.948 -1.225 5.932 1.00 0.00 H new ATOM 0 HA ALA A 146 0.147 0.355 4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.288 -1.654 4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.400 -2.066 4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.227 -2.335 5.842 1.00 0.00 H new ATOM 351 N SER A 147 -0.633 -0.083 7.641 1.00 0.00 N ATOM 352 CA SER A 147 -1.489 0.402 8.721 1.00 0.00 C ATOM 353 C SER A 147 -1.501 1.928 8.767 1.00 0.00 C ATOM 354 O SER A 147 -2.500 2.540 9.146 1.00 0.00 O ATOM 355 CB SER A 147 -1.014 -0.155 10.064 1.00 0.00 C ATOM 356 OG SER A 147 -1.647 -1.388 10.358 1.00 0.00 O ATOM 0 H SER A 147 0.090 -0.737 7.939 1.00 0.00 H new ATOM 0 HA SER A 147 -2.504 0.055 8.528 1.00 0.00 H new ATOM 0 HB2 SER A 147 0.067 -0.294 10.042 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.227 0.564 10.855 1.00 0.00 H new ATOM 0 HG SER A 147 -1.325 -1.724 11.221 1.00 0.00 H new ATOM 362 N ALA A 148 -0.385 2.536 8.376 1.00 0.00 N ATOM 363 CA ALA A 148 -0.269 3.989 8.371 1.00 0.00 C ATOM 364 C ALA A 148 -0.796 4.581 7.068 1.00 0.00 C ATOM 365 O ALA A 148 -1.176 5.752 7.016 1.00 0.00 O ATOM 366 CB ALA A 148 1.178 4.402 8.592 1.00 0.00 C ATOM 0 H ALA A 148 0.451 2.045 8.059 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.878 4.379 9.187 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.251 5.490 8.586 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.523 4.020 9.553 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.799 3.992 7.795 1.00 0.00 H new ATOM 372 N ILE A 149 -0.818 3.767 6.017 1.00 0.00 N ATOM 373 CA ILE A 149 -1.298 4.214 4.715 1.00 0.00 C ATOM 374 C ILE A 149 -2.795 3.963 4.567 1.00 0.00 C ATOM 375 O ILE A 149 -3.287 2.877 4.876 1.00 0.00 O ATOM 376 CB ILE A 149 -0.551 3.504 3.568 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.962 3.613 3.771 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.954 4.097 2.225 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.734 2.438 3.209 1.00 0.00 C ATOM 0 H ILE A 149 -0.509 2.795 6.042 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.105 5.285 4.655 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.825 2.449 3.574 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.318 4.530 3.301 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.172 3.699 4.837 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.418 3.585 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.027 3.973 2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.706 5.158 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.799 2.583 3.389 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.405 1.520 3.696 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.554 2.364 2.137 1.00 0.00 H new ATOM 495 N LEU A 158 -4.850 -1.332 0.023 1.00 0.00 N ATOM 496 CA LEU A 158 -4.328 -0.233 -0.780 1.00 0.00 C ATOM 497 C LEU A 158 -3.629 -0.768 -2.027 1.00 0.00 C ATOM 498 O LEU A 158 -2.944 -1.788 -1.979 1.00 0.00 O ATOM 499 CB LEU A 158 -3.379 0.644 0.052 1.00 0.00 C ATOM 500 CG LEU A 158 -1.898 0.249 0.027 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.028 1.435 0.412 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.644 -0.923 0.961 1.00 0.00 C ATOM 0 HA LEU A 158 -5.164 0.389 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.466 1.672 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.720 0.631 1.087 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.638 -0.057 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.021 1.139 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.190 2.250 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.290 1.768 1.416 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.588 -1.190 0.931 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.919 -0.644 1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.243 -1.777 0.645 1.00 0.00 H new ATOM 514 N THR A 159 -3.819 -0.075 -3.143 1.00 0.00 N ATOM 515 CA THR A 159 -3.222 -0.481 -4.410 1.00 0.00 C ATOM 516 C THR A 159 -2.001 0.368 -4.736 1.00 0.00 C ATOM 517 O THR A 159 -1.662 1.291 -3.998 1.00 0.00 O ATOM 518 CB THR A 159 -4.251 -0.378 -5.535 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.372 0.960 -5.984 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.627 -0.850 -5.118 1.00 0.00 C ATOM 0 H THR A 159 -4.383 0.773 -3.197 1.00 0.00 H new ATOM 0 HA THR A 159 -2.900 -1.518 -4.316 1.00 0.00 H new ATOM 0 HB THR A 159 -3.883 -1.025 -6.331 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.276 0.988 -6.959 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.315 -0.753 -5.958 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.575 -1.894 -4.810 1.00 0.00 H new ATOM 0 HG23 THR A 159 -5.983 -0.243 -4.286 1.00 0.00 H new ATOM 528 N ARG A 160 -1.340 0.048 -5.846 1.00 0.00 N ATOM 529 CA ARG A 160 -0.150 0.780 -6.263 1.00 0.00 C ATOM 530 C ARG A 160 -0.453 2.268 -6.398 1.00 0.00 C ATOM 531 O ARG A 160 0.423 3.110 -6.206 1.00 0.00 O ATOM 532 CB ARG A 160 0.372 0.232 -7.591 1.00 0.00 C ATOM 533 CG ARG A 160 1.721 0.802 -7.998 1.00 0.00 C ATOM 534 CD ARG A 160 2.864 -0.079 -7.525 1.00 0.00 C ATOM 535 NE ARG A 160 4.002 -0.039 -8.439 1.00 0.00 N ATOM 536 CZ ARG A 160 4.888 0.955 -8.476 1.00 0.00 C ATOM 537 NH1 ARG A 160 4.770 1.989 -7.653 1.00 0.00 N ATOM 538 NH2 ARG A 160 5.895 0.913 -9.337 1.00 0.00 N ATOM 0 H ARG A 160 -1.609 -0.712 -6.471 1.00 0.00 H new ATOM 0 HA ARG A 160 0.616 0.649 -5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.452 -0.853 -7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.355 0.448 -8.374 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.762 0.902 -9.083 1.00 0.00 H new ATOM 0 HG3 ARG A 160 1.835 1.803 -7.581 1.00 0.00 H new ATOM 0 HD2 ARG A 160 3.184 0.243 -6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.513 -1.106 -7.428 1.00 0.00 H new ATOM 0 HE ARG A 160 4.126 -0.817 -9.087 1.00 0.00 H new ATOM 0 HH11 ARG A 160 3.998 2.026 -6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 160 5.451 2.747 -7.686 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.991 0.120 -9.971 1.00 0.00 H new ATOM 0 HH22 ARG A 160 6.574 1.674 -9.366 1.00 0.00 H new ATOM 552 N GLU A 161 -1.705 2.586 -6.712 1.00 0.00 N ATOM 553 CA GLU A 161 -2.122 3.975 -6.850 1.00 0.00 C ATOM 554 C GLU A 161 -2.236 4.628 -5.477 1.00 0.00 C ATOM 555 O GLU A 161 -1.946 5.813 -5.309 1.00 0.00 O ATOM 556 CB GLU A 161 -3.461 4.062 -7.586 1.00 0.00 C ATOM 557 CG GLU A 161 -3.364 3.739 -9.069 1.00 0.00 C ATOM 558 CD GLU A 161 -4.329 2.649 -9.493 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.289 2.961 -10.230 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.126 1.485 -9.091 1.00 0.00 O ATOM 0 H GLU A 161 -2.445 1.903 -6.875 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.370 4.506 -7.433 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.168 3.376 -7.119 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.866 5.067 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -3.564 4.641 -9.647 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -2.346 3.429 -9.304 1.00 0.00 H new ATOM 567 N ASP A 162 -2.649 3.837 -4.492 1.00 0.00 N ATOM 568 CA ASP A 162 -2.790 4.329 -3.130 1.00 0.00 C ATOM 569 C ASP A 162 -1.421 4.535 -2.497 1.00 0.00 C ATOM 570 O ASP A 162 -1.194 5.511 -1.780 1.00 0.00 O ATOM 571 CB ASP A 162 -3.613 3.346 -2.293 1.00 0.00 C ATOM 572 CG ASP A 162 -5.049 3.242 -2.768 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.536 4.202 -3.400 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.685 2.199 -2.507 1.00 0.00 O ATOM 0 H ASP A 162 -2.891 2.854 -4.613 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.310 5.287 -3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.148 2.361 -2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.600 3.662 -1.250 1.00 0.00 H new ATOM 579 N VAL A 163 -0.505 3.614 -2.778 1.00 0.00 N ATOM 580 CA VAL A 163 0.847 3.705 -2.238 1.00 0.00 C ATOM 581 C VAL A 163 1.615 4.817 -2.937 1.00 0.00 C ATOM 582 O VAL A 163 2.308 5.597 -2.290 1.00 0.00 O ATOM 583 CB VAL A 163 1.645 2.383 -2.368 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.368 2.067 -1.070 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.752 1.224 -2.763 1.00 0.00 C ATOM 0 H VAL A 163 -0.672 2.802 -3.372 1.00 0.00 H new ATOM 0 HA VAL A 163 0.739 3.920 -1.175 1.00 0.00 H new ATOM 0 HB VAL A 163 2.380 2.523 -3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.923 1.135 -1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.060 2.875 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.641 1.963 -0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.349 0.316 -2.844 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.020 1.085 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.283 1.437 -3.724 1.00 0.00 H new ATOM 595 N GLU A 164 1.480 4.900 -4.261 1.00 0.00 N ATOM 596 CA GLU A 164 2.162 5.940 -5.020 1.00 0.00 C ATOM 597 C GLU A 164 1.697 7.310 -4.545 1.00 0.00 C ATOM 598 O GLU A 164 2.498 8.231 -4.385 1.00 0.00 O ATOM 599 CB GLU A 164 1.917 5.774 -6.525 1.00 0.00 C ATOM 600 CG GLU A 164 0.543 6.236 -6.982 1.00 0.00 C ATOM 601 CD GLU A 164 0.358 6.125 -8.482 1.00 0.00 C ATOM 602 OE1 GLU A 164 1.072 5.315 -9.110 1.00 0.00 O ATOM 603 OE2 GLU A 164 -0.500 6.849 -9.030 1.00 0.00 O ATOM 0 H GLU A 164 0.911 4.266 -4.822 1.00 0.00 H new ATOM 0 HA GLU A 164 3.235 5.851 -4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.677 6.333 -7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.043 4.724 -6.790 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.221 5.642 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.392 7.272 -6.677 1.00 0.00 H new ATOM 610 N LYS A 165 0.396 7.427 -4.295 1.00 0.00 N ATOM 611 CA LYS A 165 -0.172 8.675 -3.806 1.00 0.00 C ATOM 612 C LYS A 165 0.405 8.992 -2.432 1.00 0.00 C ATOM 613 O LYS A 165 0.741 10.138 -2.132 1.00 0.00 O ATOM 614 CB LYS A 165 -1.698 8.577 -3.732 1.00 0.00 C ATOM 615 CG LYS A 165 -2.413 9.463 -4.738 1.00 0.00 C ATOM 616 CD LYS A 165 -2.401 10.920 -4.303 1.00 0.00 C ATOM 617 CE LYS A 165 -3.739 11.592 -4.570 1.00 0.00 C ATOM 618 NZ LYS A 165 -4.136 12.501 -3.459 1.00 0.00 N ATOM 0 H LYS A 165 -0.281 6.675 -4.423 1.00 0.00 H new ATOM 0 HA LYS A 165 0.084 9.478 -4.497 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.996 7.541 -3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -2.023 8.847 -2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.934 9.369 -5.713 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -3.443 9.125 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -2.167 10.982 -3.240 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -1.612 11.453 -4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -3.682 12.158 -5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.507 10.830 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.053 12.939 -3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.216 11.956 -2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -3.417 13.243 -3.344 1.00 0.00 H new ATOM 632 N HIS A 166 0.531 7.955 -1.610 1.00 0.00 N ATOM 633 CA HIS A 166 1.084 8.095 -0.270 1.00 0.00 C ATOM 634 C HIS A 166 2.590 8.329 -0.346 1.00 0.00 C ATOM 635 O HIS A 166 3.162 9.053 0.471 1.00 0.00 O ATOM 636 CB HIS A 166 0.792 6.837 0.555 1.00 0.00 C ATOM 637 CG HIS A 166 1.424 6.844 1.914 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.711 7.048 3.077 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.713 6.665 2.293 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.533 6.996 4.111 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.752 6.765 3.662 1.00 0.00 N ATOM 0 H HIS A 166 0.255 7.003 -1.852 1.00 0.00 H new ATOM 0 HA HIS A 166 0.616 8.952 0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.287 6.730 0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.144 5.964 0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.553 6.479 1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.254 7.121 5.147 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.588 6.675 4.239 1.00 0.00 H new ATOM 650 N LEU A 167 3.220 7.710 -1.337 1.00 0.00 N ATOM 651 CA LEU A 167 4.657 7.838 -1.539 1.00 0.00 C ATOM 652 C LEU A 167 5.035 9.291 -1.799 1.00 0.00 C ATOM 653 O LEU A 167 6.077 9.765 -1.346 1.00 0.00 O ATOM 654 CB LEU A 167 5.103 6.963 -2.715 1.00 0.00 C ATOM 655 CG LEU A 167 5.288 5.477 -2.395 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.571 4.692 -3.665 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.412 5.289 -1.388 1.00 0.00 C ATOM 0 H LEU A 167 2.754 7.110 -2.018 1.00 0.00 H new ATOM 0 HA LEU A 167 5.164 7.504 -0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.368 7.056 -3.514 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.045 7.354 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 167 4.365 5.098 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.700 3.638 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.736 4.804 -4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.481 5.070 -4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.532 4.228 -1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.341 5.682 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.170 5.823 -0.469 1.00 0.00 H new ATOM 669 N ALA A 168 4.178 9.994 -2.532 1.00 0.00 N ATOM 670 CA ALA A 168 4.414 11.395 -2.853 1.00 0.00 C ATOM 671 C ALA A 168 4.103 12.293 -1.660 1.00 0.00 C ATOM 672 O ALA A 168 4.633 13.398 -1.549 1.00 0.00 O ATOM 673 CB ALA A 168 3.581 11.806 -4.058 1.00 0.00 C ATOM 0 H ALA A 168 3.312 9.615 -2.915 1.00 0.00 H new ATOM 0 HA ALA A 168 5.470 11.514 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 168 3.766 12.855 -4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 168 3.855 11.193 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.524 11.665 -3.835 1.00 0.00 H new