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= -0.291 K(o=-0.29,f=-2.8!) USER MOD Single : A 147 SER OG : rot 106:sc= -0.132 USER MOD Single : A 159 THR OG1 : rot -66:sc= 0.0877 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -2.73 X(o=-2.7,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.194 -5.575 2.035 1.00 0.00 N ATOM 89 CA LEU A 131 -2.268 -5.322 0.938 1.00 0.00 C ATOM 90 C LEU A 131 -2.316 -6.429 -0.108 1.00 0.00 C ATOM 91 O LEU A 131 -2.889 -7.494 0.117 1.00 0.00 O ATOM 92 CB LEU A 131 -0.841 -5.198 1.469 1.00 0.00 C ATOM 93 CG LEU A 131 -0.593 -4.003 2.385 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.254 -4.221 3.739 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.899 -3.762 2.544 1.00 0.00 C ATOM 0 HA LEU A 131 -2.573 -4.388 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.591 -6.110 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.159 -5.134 0.621 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.037 -3.117 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.066 -3.359 4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.328 -4.345 3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -0.841 -5.115 4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 131 1.062 -2.907 3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.366 -4.646 2.978 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.341 -3.560 1.568 1.00 0.00 H new ATOM 107 N SER A 132 -1.686 -6.164 -1.247 1.00 0.00 N ATOM 108 CA SER A 132 -1.623 -7.126 -2.337 1.00 0.00 C ATOM 109 C SER A 132 -0.186 -7.609 -2.516 1.00 0.00 C ATOM 110 O SER A 132 0.740 -7.027 -1.950 1.00 0.00 O ATOM 111 CB SER A 132 -2.133 -6.494 -3.634 1.00 0.00 C ATOM 112 OG SER A 132 -3.471 -6.879 -3.899 1.00 0.00 O ATOM 0 H SER A 132 -1.209 -5.283 -1.438 1.00 0.00 H new ATOM 0 HA SER A 132 -2.258 -7.978 -2.094 1.00 0.00 H new ATOM 0 HB2 SER A 132 -2.072 -5.408 -3.561 1.00 0.00 H new ATOM 0 HB3 SER A 132 -1.494 -6.795 -4.464 1.00 0.00 H new ATOM 0 HG SER A 132 -3.773 -6.460 -4.732 1.00 0.00 H new ATOM 118 N PRO A 133 0.029 -8.675 -3.302 1.00 0.00 N ATOM 119 CA PRO A 133 1.369 -9.214 -3.538 1.00 0.00 C ATOM 120 C PRO A 133 2.355 -8.134 -3.966 1.00 0.00 C ATOM 121 O PRO A 133 3.525 -8.163 -3.588 1.00 0.00 O ATOM 122 CB PRO A 133 1.166 -10.245 -4.660 1.00 0.00 C ATOM 123 CG PRO A 133 -0.224 -10.026 -5.165 1.00 0.00 C ATOM 124 CD PRO A 133 -0.998 -9.437 -4.021 1.00 0.00 C ATOM 0 HA PRO A 133 1.796 -9.647 -2.633 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.898 -10.107 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.291 -11.261 -4.285 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.225 -9.353 -6.023 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.670 -10.964 -5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.810 -8.797 -4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.445 -10.208 -3.394 1.00 0.00 H new ATOM 132 N ALA A 134 1.873 -7.176 -4.750 1.00 0.00 N ATOM 133 CA ALA A 134 2.714 -6.083 -5.217 1.00 0.00 C ATOM 134 C ALA A 134 3.041 -5.127 -4.077 1.00 0.00 C ATOM 135 O ALA A 134 4.166 -4.641 -3.964 1.00 0.00 O ATOM 136 CB ALA A 134 2.035 -5.342 -6.359 1.00 0.00 C ATOM 0 H ALA A 134 0.907 -7.135 -5.074 1.00 0.00 H new ATOM 0 HA ALA A 134 3.650 -6.504 -5.585 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.676 -4.528 -6.697 1.00 0.00 H new ATOM 0 HB2 ALA A 134 1.857 -6.031 -7.185 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.084 -4.936 -6.015 1.00 0.00 H new ATOM 142 N ILE A 135 2.051 -4.866 -3.228 1.00 0.00 N ATOM 143 CA ILE A 135 2.240 -3.974 -2.092 1.00 0.00 C ATOM 144 C ILE A 135 3.158 -4.604 -1.060 1.00 0.00 C ATOM 145 O ILE A 135 3.891 -3.907 -0.367 1.00 0.00 O ATOM 146 CB ILE A 135 0.909 -3.615 -1.411 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.115 -3.148 -2.449 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.133 -2.544 -0.354 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.275 -1.864 -3.147 1.00 0.00 C ATOM 0 H ILE A 135 1.113 -5.259 -3.306 1.00 0.00 H new ATOM 0 HA ILE A 135 2.689 -3.062 -2.486 1.00 0.00 H new ATOM 0 HB ILE A 135 0.514 -4.505 -0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.248 -3.932 -3.195 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -1.079 -3.008 -1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.184 -2.298 0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.830 -2.915 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.546 -1.651 -0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.496 -1.593 -3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.379 -1.067 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.223 -2.005 -3.666 1.00 0.00 H new ATOM 161 N ARG A 136 3.120 -5.928 -0.959 1.00 0.00 N ATOM 162 CA ARG A 136 3.971 -6.626 -0.005 1.00 0.00 C ATOM 163 C ARG A 136 5.431 -6.447 -0.399 1.00 0.00 C ATOM 164 O ARG A 136 6.291 -6.181 0.445 1.00 0.00 O ATOM 165 CB ARG A 136 3.615 -8.113 0.047 1.00 0.00 C ATOM 166 CG ARG A 136 3.702 -8.710 1.442 1.00 0.00 C ATOM 167 CD ARG A 136 4.992 -9.489 1.637 1.00 0.00 C ATOM 168 NE ARG A 136 4.829 -10.592 2.581 1.00 0.00 N ATOM 169 CZ ARG A 136 5.844 -11.234 3.156 1.00 0.00 C ATOM 170 NH1 ARG A 136 7.096 -10.887 2.884 1.00 0.00 N ATOM 171 NH2 ARG A 136 5.607 -12.225 4.005 1.00 0.00 N ATOM 0 H ARG A 136 2.517 -6.532 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 136 3.811 -6.203 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.603 -8.250 -0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.283 -8.662 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 136 3.641 -7.914 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 136 2.850 -9.368 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 136 5.328 -9.881 0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 136 5.771 -8.816 1.997 1.00 0.00 H new ATOM 0 HE ARG A 136 3.881 -10.888 2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 136 7.284 -10.125 2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 136 7.870 -11.382 3.327 1.00 0.00 H new ATOM 0 HH21 ARG A 136 4.647 -12.496 4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 136 6.385 -12.716 4.445 1.00 0.00 H new ATOM 185 N ARG A 137 5.699 -6.564 -1.697 1.00 0.00 N ATOM 186 CA ARG A 137 7.048 -6.386 -2.207 1.00 0.00 C ATOM 187 C ARG A 137 7.460 -4.932 -2.049 1.00 0.00 C ATOM 188 O ARG A 137 8.552 -4.629 -1.572 1.00 0.00 O ATOM 189 CB ARG A 137 7.127 -6.806 -3.678 1.00 0.00 C ATOM 190 CG ARG A 137 7.849 -8.124 -3.895 1.00 0.00 C ATOM 191 CD ARG A 137 7.393 -8.806 -5.176 1.00 0.00 C ATOM 192 NE ARG A 137 7.393 -7.891 -6.314 1.00 0.00 N ATOM 193 CZ ARG A 137 6.692 -8.091 -7.429 1.00 0.00 C ATOM 194 NH1 ARG A 137 5.937 -9.175 -7.561 1.00 0.00 N ATOM 195 NH2 ARG A 137 6.749 -7.206 -8.415 1.00 0.00 N ATOM 0 H ARG A 137 5.001 -6.780 -2.409 1.00 0.00 H new ATOM 0 HA ARG A 137 7.730 -7.017 -1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.117 -6.884 -4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.635 -6.025 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 137 8.924 -7.948 -3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.668 -8.783 -3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 137 8.048 -9.650 -5.390 1.00 0.00 H new ATOM 0 HD3 ARG A 137 6.390 -9.209 -5.035 1.00 0.00 H new ATOM 0 HE ARG A 137 7.964 -7.048 -6.251 1.00 0.00 H new ATOM 0 HH11 ARG A 137 5.892 -9.860 -6.806 1.00 0.00 H new ATOM 0 HH12 ARG A 137 5.402 -9.323 -8.417 1.00 0.00 H new ATOM 0 HH21 ARG A 137 7.329 -6.373 -8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 137 6.212 -7.359 -9.269 1.00 0.00 H new ATOM 209 N LEU A 138 6.561 -4.038 -2.438 1.00 0.00 N ATOM 210 CA LEU A 138 6.808 -2.607 -2.331 1.00 0.00 C ATOM 211 C LEU A 138 7.061 -2.219 -0.882 1.00 0.00 C ATOM 212 O LEU A 138 7.952 -1.431 -0.586 1.00 0.00 O ATOM 213 CB LEU A 138 5.616 -1.818 -2.877 1.00 0.00 C ATOM 214 CG LEU A 138 5.707 -1.449 -4.361 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.639 -2.179 -5.161 1.00 0.00 C ATOM 216 CD2 LEU A 138 5.581 0.056 -4.549 1.00 0.00 C ATOM 0 H LEU A 138 5.652 -4.280 -2.832 1.00 0.00 H new ATOM 0 HA LEU A 138 7.692 -2.367 -2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.710 -2.403 -2.719 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.510 -0.902 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 138 6.684 -1.759 -4.731 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.720 -1.904 -6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.778 -3.255 -5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.653 -1.902 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 138 5.648 0.297 -5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 138 4.619 0.392 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 138 6.385 0.558 -4.011 1.00 0.00 H new ATOM 228 N LEU A 139 6.270 -2.785 0.016 1.00 0.00 N ATOM 229 CA LEU A 139 6.400 -2.506 1.438 1.00 0.00 C ATOM 230 C LEU A 139 7.790 -2.880 1.928 1.00 0.00 C ATOM 231 O LEU A 139 8.419 -2.131 2.675 1.00 0.00 O ATOM 232 CB LEU A 139 5.343 -3.285 2.232 1.00 0.00 C ATOM 233 CG LEU A 139 4.026 -2.555 2.519 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.436 -3.039 3.835 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.212 -1.043 2.551 1.00 0.00 C ATOM 0 H LEU A 139 5.527 -3.444 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 139 6.246 -1.438 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 139 5.114 -4.201 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.782 -3.582 3.184 1.00 0.00 H new ATOM 0 HG LEU A 139 3.336 -2.785 1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.501 -2.514 4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 139 3.245 -4.111 3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 139 4.139 -2.840 4.644 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.255 -0.563 2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.925 -0.781 3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.588 -0.702 1.587 1.00 0.00 H new ATOM 247 N ALA A 140 8.256 -4.048 1.507 1.00 0.00 N ATOM 248 CA ALA A 140 9.572 -4.534 1.908 1.00 0.00 C ATOM 249 C ALA A 140 10.697 -3.729 1.265 1.00 0.00 C ATOM 250 O ALA A 140 11.652 -3.338 1.936 1.00 0.00 O ATOM 251 CB ALA A 140 9.717 -6.010 1.568 1.00 0.00 C ATOM 0 H ALA A 140 7.744 -4.677 0.888 1.00 0.00 H new ATOM 0 HA ALA A 140 9.653 -4.406 2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.704 -6.358 1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.952 -6.581 2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.599 -6.149 0.493 1.00 0.00 H new ATOM 257 N GLU A 141 10.586 -3.489 -0.035 1.00 0.00 N ATOM 258 CA GLU A 141 11.605 -2.737 -0.759 1.00 0.00 C ATOM 259 C GLU A 141 11.545 -1.260 -0.395 1.00 0.00 C ATOM 260 O GLU A 141 12.571 -0.620 -0.166 1.00 0.00 O ATOM 261 CB GLU A 141 11.432 -2.901 -2.271 1.00 0.00 C ATOM 262 CG GLU A 141 10.974 -4.287 -2.692 1.00 0.00 C ATOM 263 CD GLU A 141 11.940 -4.959 -3.648 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.624 -4.238 -4.405 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.012 -6.206 -3.640 1.00 0.00 O ATOM 0 H GLU A 141 9.803 -3.803 -0.609 1.00 0.00 H new ATOM 0 HA GLU A 141 12.578 -3.134 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.709 -2.167 -2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.379 -2.678 -2.761 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.854 -4.910 -1.806 1.00 0.00 H new ATOM 0 HG3 GLU A 141 9.994 -4.213 -3.164 1.00 0.00 H new ATOM 272 N TRP A 142 10.333 -0.732 -0.347 1.00 0.00 N ATOM 273 CA TRP A 142 10.117 0.671 -0.013 1.00 0.00 C ATOM 274 C TRP A 142 10.088 0.881 1.502 1.00 0.00 C ATOM 275 O TRP A 142 10.115 2.016 1.977 1.00 0.00 O ATOM 276 CB TRP A 142 8.811 1.169 -0.642 1.00 0.00 C ATOM 277 CG TRP A 142 8.814 1.095 -2.138 1.00 0.00 C ATOM 278 CD1 TRP A 142 8.924 -0.030 -2.901 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.707 2.192 -3.051 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.891 0.300 -4.235 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.757 1.658 -4.352 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.572 3.575 -2.896 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.678 2.458 -5.490 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.494 4.367 -4.026 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.546 3.807 -5.308 1.00 0.00 C ATOM 0 H TRP A 142 9.478 -1.255 -0.536 1.00 0.00 H new ATOM 0 HA TRP A 142 10.950 1.247 -0.417 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.980 0.578 -0.257 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.637 2.200 -0.335 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.023 -1.033 -2.514 1.00 0.00 H new ATOM 0 HE1 TRP A 142 8.956 -0.359 -5.011 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.529 4.016 -1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.720 2.028 -6.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.391 5.437 -3.918 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.481 4.453 -6.171 1.00 0.00 H new ATOM 296 N ASN A 143 10.036 -0.216 2.259 1.00 0.00 N ATOM 297 CA ASN A 143 10.006 -0.139 3.718 1.00 0.00 C ATOM 298 C ASN A 143 8.898 0.797 4.195 1.00 0.00 C ATOM 299 O ASN A 143 9.152 1.763 4.914 1.00 0.00 O ATOM 300 CB ASN A 143 11.361 0.338 4.249 1.00 0.00 C ATOM 301 CG ASN A 143 11.786 -0.409 5.498 1.00 0.00 C ATOM 302 OD1 ASN A 143 11.122 -1.351 5.929 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.901 0.009 6.087 1.00 0.00 N ATOM 0 H ASN A 143 10.014 -1.165 1.886 1.00 0.00 H new ATOM 0 HA ASN A 143 9.800 -1.137 4.106 1.00 0.00 H new ATOM 0 HB2 ASN A 143 12.118 0.208 3.476 1.00 0.00 H new ATOM 0 HB3 ASN A 143 11.308 1.405 4.467 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.237 -0.455 6.931 1.00 0.00 H new ATOM 0 HD22 ASN A 143 13.421 0.794 5.696 1.00 0.00 H new ATOM 310 N LEU A 144 7.667 0.502 3.789 1.00 0.00 N ATOM 311 CA LEU A 144 6.521 1.319 4.177 1.00 0.00 C ATOM 312 C LEU A 144 5.634 0.579 5.173 1.00 0.00 C ATOM 313 O LEU A 144 5.696 -0.645 5.285 1.00 0.00 O ATOM 314 CB LEU A 144 5.703 1.711 2.944 1.00 0.00 C ATOM 315 CG LEU A 144 6.205 2.946 2.195 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.351 3.203 0.963 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.209 4.164 3.110 1.00 0.00 C ATOM 0 H LEU A 144 7.437 -0.294 3.194 1.00 0.00 H new ATOM 0 HA LEU A 144 6.900 2.222 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.690 0.868 2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.672 1.887 3.252 1.00 0.00 H new ATOM 0 HG LEU A 144 7.229 2.760 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.721 4.085 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.402 2.340 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.317 3.368 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 144 6.569 5.032 2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.197 4.355 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.864 3.978 3.961 1.00 0.00 H new ATOM 329 N ASP A 145 4.809 1.333 5.892 1.00 0.00 N ATOM 330 CA ASP A 145 3.906 0.751 6.879 1.00 0.00 C ATOM 331 C ASP A 145 2.455 0.875 6.424 1.00 0.00 C ATOM 332 O ASP A 145 1.912 1.976 6.343 1.00 0.00 O ATOM 333 CB ASP A 145 4.089 1.436 8.235 1.00 0.00 C ATOM 334 CG ASP A 145 3.551 0.602 9.382 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.477 -0.635 9.232 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.205 1.188 10.430 1.00 0.00 O ATOM 0 H ASP A 145 4.747 2.348 5.810 1.00 0.00 H new ATOM 0 HA ASP A 145 4.148 -0.307 6.980 1.00 0.00 H new ATOM 0 HB2 ASP A 145 5.148 1.634 8.399 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.583 2.401 8.223 1.00 0.00 H new ATOM 341 N ALA A 146 1.834 -0.262 6.125 1.00 0.00 N ATOM 342 CA ALA A 146 0.448 -0.280 5.675 1.00 0.00 C ATOM 343 C ALA A 146 -0.487 0.270 6.745 1.00 0.00 C ATOM 344 O ALA A 146 -1.502 0.895 6.435 1.00 0.00 O ATOM 345 CB ALA A 146 0.039 -1.691 5.285 1.00 0.00 C ATOM 0 H ALA A 146 2.269 -1.182 6.187 1.00 0.00 H new ATOM 0 HA ALA A 146 0.369 0.364 4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -0.999 -1.690 4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.680 -2.046 4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 146 0.142 -2.351 6.146 1.00 0.00 H new ATOM 351 N SER A 147 -0.142 0.033 8.007 1.00 0.00 N ATOM 352 CA SER A 147 -0.953 0.506 9.123 1.00 0.00 C ATOM 353 C SER A 147 -1.109 2.023 9.080 1.00 0.00 C ATOM 354 O SER A 147 -2.119 2.565 9.529 1.00 0.00 O ATOM 355 CB SER A 147 -0.323 0.082 10.453 1.00 0.00 C ATOM 356 OG SER A 147 1.075 -0.107 10.319 1.00 0.00 O ATOM 0 H SER A 147 0.693 -0.484 8.282 1.00 0.00 H new ATOM 0 HA SER A 147 -1.942 0.056 9.037 1.00 0.00 H new ATOM 0 HB2 SER A 147 -0.519 0.841 11.210 1.00 0.00 H new ATOM 0 HB3 SER A 147 -0.786 -0.842 10.800 1.00 0.00 H new ATOM 0 HG SER A 147 1.548 0.640 10.741 1.00 0.00 H new ATOM 362 N ALA A 148 -0.104 2.701 8.537 1.00 0.00 N ATOM 363 CA ALA A 148 -0.130 4.155 8.435 1.00 0.00 C ATOM 364 C ALA A 148 -0.539 4.609 7.036 1.00 0.00 C ATOM 365 O ALA A 148 -0.330 5.764 6.665 1.00 0.00 O ATOM 366 CB ALA A 148 1.229 4.732 8.802 1.00 0.00 C ATOM 0 H ALA A 148 0.739 2.267 8.161 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.876 4.527 9.137 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.197 5.819 8.722 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.479 4.451 9.825 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.986 4.341 8.122 1.00 0.00 H new ATOM 372 N ILE A 149 -1.121 3.697 6.260 1.00 0.00 N ATOM 373 CA ILE A 149 -1.555 4.016 4.905 1.00 0.00 C ATOM 374 C ILE A 149 -2.977 3.522 4.656 1.00 0.00 C ATOM 375 O ILE A 149 -3.258 2.328 4.762 1.00 0.00 O ATOM 376 CB ILE A 149 -0.617 3.396 3.849 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.846 3.672 4.201 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.940 3.942 2.467 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.806 2.644 3.642 1.00 0.00 C ATOM 0 H ILE A 149 -1.302 2.735 6.547 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.525 5.102 4.811 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.773 2.317 3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.122 4.657 3.825 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.951 3.703 5.285 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.269 3.495 1.733 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.971 3.699 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.811 5.024 2.464 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.825 2.903 3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.556 1.660 4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.730 2.628 2.555 1.00 0.00 H new ATOM 495 N LEU A 158 -4.813 -1.247 0.233 1.00 0.00 N ATOM 496 CA LEU A 158 -4.285 -0.155 -0.572 1.00 0.00 C ATOM 497 C LEU A 158 -3.641 -0.700 -1.842 1.00 0.00 C ATOM 498 O LEU A 158 -2.927 -1.702 -1.807 1.00 0.00 O ATOM 499 CB LEU A 158 -3.286 0.685 0.237 1.00 0.00 C ATOM 500 CG LEU A 158 -1.816 0.264 0.135 1.00 0.00 C ATOM 501 CD1 LEU A 158 -0.907 1.434 0.475 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.534 -0.912 1.054 1.00 0.00 C ATOM 0 HA LEU A 158 -5.110 0.496 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.369 1.723 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.580 0.653 1.286 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.615 -0.045 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.134 1.120 0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.091 2.252 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.111 1.770 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.486 -1.197 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.750 -0.629 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.164 -1.755 0.770 1.00 0.00 H new ATOM 514 N THR A 159 -3.906 -0.041 -2.960 1.00 0.00 N ATOM 515 CA THR A 159 -3.361 -0.466 -4.243 1.00 0.00 C ATOM 516 C THR A 159 -2.109 0.325 -4.587 1.00 0.00 C ATOM 517 O THR A 159 -1.721 1.235 -3.855 1.00 0.00 O ATOM 518 CB THR A 159 -4.412 -0.302 -5.338 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.454 1.037 -5.799 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.802 -0.675 -4.877 1.00 0.00 C ATOM 0 H THR A 159 -4.495 0.790 -3.006 1.00 0.00 H new ATOM 0 HA THR A 159 -3.087 -1.519 -4.171 1.00 0.00 H new ATOM 0 HB THR A 159 -4.113 -0.980 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.768 1.622 -5.078 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.506 -0.538 -5.698 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.813 -1.718 -4.560 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.091 -0.038 -4.041 1.00 0.00 H new ATOM 528 N ARG A 160 -1.483 -0.019 -5.709 1.00 0.00 N ATOM 529 CA ARG A 160 -0.267 0.660 -6.137 1.00 0.00 C ATOM 530 C ARG A 160 -0.512 2.158 -6.248 1.00 0.00 C ATOM 531 O ARG A 160 0.308 2.961 -5.813 1.00 0.00 O ATOM 532 CB ARG A 160 0.203 0.110 -7.485 1.00 0.00 C ATOM 533 CG ARG A 160 1.695 0.281 -7.726 1.00 0.00 C ATOM 534 CD ARG A 160 2.414 -1.058 -7.764 1.00 0.00 C ATOM 535 NE ARG A 160 1.819 -1.973 -8.735 1.00 0.00 N ATOM 536 CZ ARG A 160 2.042 -1.910 -10.047 1.00 0.00 C ATOM 537 NH1 ARG A 160 2.845 -0.978 -10.546 1.00 0.00 N ATOM 538 NH2 ARG A 160 1.459 -2.781 -10.860 1.00 0.00 N ATOM 0 H ARG A 160 -1.797 -0.761 -6.335 1.00 0.00 H new ATOM 0 HA ARG A 160 0.509 0.481 -5.393 1.00 0.00 H new ATOM 0 HB2 ARG A 160 -0.047 -0.949 -7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.345 0.611 -8.283 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.854 0.807 -8.668 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.122 0.902 -6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 160 3.463 -0.899 -8.012 1.00 0.00 H new ATOM 0 HD3 ARG A 160 2.386 -1.512 -6.774 1.00 0.00 H new ATOM 0 HE ARG A 160 1.196 -2.703 -8.388 1.00 0.00 H new ATOM 0 HH11 ARG A 160 3.295 -0.306 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.012 -0.934 -11.551 1.00 0.00 H new ATOM 0 HH21 ARG A 160 0.841 -3.498 -10.481 1.00 0.00 H new ATOM 0 HH22 ARG A 160 1.629 -2.734 -11.865 1.00 0.00 H new ATOM 552 N GLU A 161 -1.657 2.526 -6.807 1.00 0.00 N ATOM 553 CA GLU A 161 -2.014 3.930 -6.948 1.00 0.00 C ATOM 554 C GLU A 161 -2.127 4.591 -5.578 1.00 0.00 C ATOM 555 O GLU A 161 -1.802 5.769 -5.415 1.00 0.00 O ATOM 556 CB GLU A 161 -3.337 4.069 -7.706 1.00 0.00 C ATOM 557 CG GLU A 161 -3.327 3.406 -9.074 1.00 0.00 C ATOM 558 CD GLU A 161 -4.323 4.031 -10.031 1.00 0.00 C ATOM 559 OE1 GLU A 161 -4.529 5.260 -9.953 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.896 3.293 -10.859 1.00 0.00 O ATOM 0 H GLU A 161 -2.352 1.873 -7.169 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.228 4.429 -7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.137 3.634 -7.107 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.568 5.127 -7.826 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.326 3.475 -9.500 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -3.553 2.346 -8.962 1.00 0.00 H new ATOM 567 N ASP A 162 -2.581 3.822 -4.590 1.00 0.00 N ATOM 568 CA ASP A 162 -2.731 4.334 -3.235 1.00 0.00 C ATOM 569 C ASP A 162 -1.370 4.540 -2.587 1.00 0.00 C ATOM 570 O ASP A 162 -1.167 5.482 -1.819 1.00 0.00 O ATOM 571 CB ASP A 162 -3.572 3.373 -2.392 1.00 0.00 C ATOM 572 CG ASP A 162 -5.027 3.349 -2.820 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.640 4.435 -2.900 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.552 2.245 -3.076 1.00 0.00 O ATOM 0 H ASP A 162 -2.850 2.845 -4.705 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.241 5.296 -3.288 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.157 2.368 -2.469 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.509 3.664 -1.343 1.00 0.00 H new ATOM 579 N VAL A 163 -0.436 3.654 -2.911 1.00 0.00 N ATOM 580 CA VAL A 163 0.912 3.744 -2.364 1.00 0.00 C ATOM 581 C VAL A 163 1.674 4.885 -3.026 1.00 0.00 C ATOM 582 O VAL A 163 2.414 5.606 -2.364 1.00 0.00 O ATOM 583 CB VAL A 163 1.716 2.427 -2.510 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.438 2.103 -1.214 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.821 1.269 -2.901 1.00 0.00 C ATOM 0 H VAL A 163 -0.586 2.870 -3.546 1.00 0.00 H new ATOM 0 HA VAL A 163 0.801 3.936 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 163 2.447 2.575 -3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.998 1.175 -1.332 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.125 2.913 -0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.710 1.988 -0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.419 0.362 -2.994 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.059 1.124 -2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.341 1.486 -3.855 1.00 0.00 H new ATOM 595 N GLU A 164 1.470 5.066 -4.331 1.00 0.00 N ATOM 596 CA GLU A 164 2.130 6.151 -5.049 1.00 0.00 C ATOM 597 C GLU A 164 1.687 7.477 -4.462 1.00 0.00 C ATOM 598 O GLU A 164 2.498 8.366 -4.204 1.00 0.00 O ATOM 599 CB GLU A 164 1.798 6.115 -6.542 1.00 0.00 C ATOM 600 CG GLU A 164 1.777 4.717 -7.130 1.00 0.00 C ATOM 601 CD GLU A 164 2.615 4.597 -8.388 1.00 0.00 C ATOM 602 OE1 GLU A 164 2.141 5.027 -9.461 1.00 0.00 O ATOM 603 OE2 GLU A 164 3.744 4.072 -8.300 1.00 0.00 O ATOM 0 H GLU A 164 0.861 4.483 -4.904 1.00 0.00 H new ATOM 0 HA GLU A 164 3.208 6.031 -4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 164 0.825 6.580 -6.700 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.530 6.716 -7.082 1.00 0.00 H new ATOM 0 HG2 GLU A 164 2.143 4.009 -6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.748 4.438 -7.356 1.00 0.00 H new ATOM 610 N LYS A 165 0.382 7.590 -4.237 1.00 0.00 N ATOM 611 CA LYS A 165 -0.188 8.799 -3.659 1.00 0.00 C ATOM 612 C LYS A 165 0.399 9.039 -2.274 1.00 0.00 C ATOM 613 O LYS A 165 0.754 10.164 -1.923 1.00 0.00 O ATOM 614 CB LYS A 165 -1.711 8.680 -3.570 1.00 0.00 C ATOM 615 CG LYS A 165 -2.396 8.593 -4.925 1.00 0.00 C ATOM 616 CD LYS A 165 -3.151 9.871 -5.254 1.00 0.00 C ATOM 617 CE LYS A 165 -4.508 9.573 -5.871 1.00 0.00 C ATOM 618 NZ LYS A 165 -5.045 10.740 -6.623 1.00 0.00 N ATOM 0 H LYS A 165 -0.299 6.860 -4.446 1.00 0.00 H new ATOM 0 HA LYS A 165 0.058 9.644 -4.302 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.964 7.795 -2.987 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -2.103 9.541 -3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.652 8.400 -5.698 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -3.087 7.750 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.284 10.460 -4.347 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.562 10.476 -5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -4.422 8.718 -6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -5.210 9.293 -5.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -5.971 10.496 -7.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -5.152 11.549 -5.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -4.388 10.992 -7.389 1.00 0.00 H new ATOM 632 N HIS A 166 0.512 7.966 -1.500 1.00 0.00 N ATOM 633 CA HIS A 166 1.073 8.043 -0.155 1.00 0.00 C ATOM 634 C HIS A 166 2.582 8.261 -0.220 1.00 0.00 C ATOM 635 O HIS A 166 3.164 8.929 0.634 1.00 0.00 O ATOM 636 CB HIS A 166 0.766 6.762 0.621 1.00 0.00 C ATOM 637 CG HIS A 166 1.313 6.760 2.016 1.00 0.00 C ATOM 638 ND1 HIS A 166 0.599 7.209 3.106 1.00 0.00 N ATOM 639 CD2 HIS A 166 2.515 6.360 2.495 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.338 7.087 4.195 1.00 0.00 C ATOM 641 NE2 HIS A 166 2.504 6.573 3.851 1.00 0.00 N ATOM 0 H HIS A 166 0.222 7.029 -1.781 1.00 0.00 H new ATOM 0 HA HIS A 166 0.617 8.888 0.361 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.314 6.623 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.176 5.911 0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 166 3.330 5.950 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.039 7.361 5.196 1.00 0.00 H new ATOM 0 HE2 HIS A 166 3.272 6.367 4.489 1.00 0.00 H new ATOM 650 N LEU A 167 3.204 7.687 -1.244 1.00 0.00 N ATOM 651 CA LEU A 167 4.643 7.806 -1.438 1.00 0.00 C ATOM 652 C LEU A 167 5.033 9.254 -1.713 1.00 0.00 C ATOM 653 O LEU A 167 6.078 9.724 -1.262 1.00 0.00 O ATOM 654 CB LEU A 167 5.092 6.916 -2.601 1.00 0.00 C ATOM 655 CG LEU A 167 5.310 5.441 -2.252 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.560 4.628 -3.512 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.471 5.292 -1.282 1.00 0.00 C ATOM 0 H LEU A 167 2.730 7.132 -1.956 1.00 0.00 H new ATOM 0 HA LEU A 167 5.140 7.481 -0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.346 6.978 -3.393 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.021 7.317 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 167 4.408 5.062 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.713 3.582 -3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.699 4.711 -4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.447 5.007 -4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.613 4.238 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.379 5.687 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.254 5.845 -0.368 1.00 0.00 H new ATOM 669 N ALA A 168 4.184 9.954 -2.456 1.00 0.00 N ATOM 670 CA ALA A 168 4.431 11.350 -2.796 1.00 0.00 C ATOM 671 C ALA A 168 4.114 12.269 -1.619 1.00 0.00 C ATOM 672 O ALA A 168 4.687 13.350 -1.493 1.00 0.00 O ATOM 673 CB ALA A 168 3.615 11.746 -4.018 1.00 0.00 C ATOM 0 H ALA A 168 3.316 9.576 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 168 5.490 11.461 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 168 3.808 12.791 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 168 3.897 11.118 -4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.554 11.613 -3.806 1.00 0.00 H new