USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 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= -0.0431 X(o=-0.043,f=0) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot 180:sc= 0.0256 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS :FLIP no HD1:sc= -1.62 F(o=-2.3,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.408 -5.637 1.692 1.00 0.00 N ATOM 89 CA LEU A 131 -2.415 -5.391 0.654 1.00 0.00 C ATOM 90 C LEU A 131 -2.391 -6.519 -0.368 1.00 0.00 C ATOM 91 O LEU A 131 -2.972 -7.583 -0.155 1.00 0.00 O ATOM 92 CB LEU A 131 -1.025 -5.245 1.271 1.00 0.00 C ATOM 93 CG LEU A 131 -0.843 -4.036 2.184 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.469 -4.293 3.548 1.00 0.00 C ATOM 95 CD2 LEU A 131 0.632 -3.700 2.324 1.00 0.00 C ATOM 0 HA LEU A 131 -2.692 -4.466 0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.801 -6.147 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.292 -5.186 0.466 1.00 0.00 H new ATOM 0 HG LEU A 131 -1.351 -3.183 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.328 -3.419 4.184 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -2.535 -4.487 3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -0.993 -5.158 4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 131 0.748 -2.836 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 131 1.160 -4.552 2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 131 1.048 -3.471 1.343 1.00 0.00 H new ATOM 107 N SER A 132 -1.695 -6.278 -1.472 1.00 0.00 N ATOM 108 CA SER A 132 -1.564 -7.268 -2.531 1.00 0.00 C ATOM 109 C SER A 132 -0.104 -7.688 -2.668 1.00 0.00 C ATOM 110 O SER A 132 0.788 -7.026 -2.138 1.00 0.00 O ATOM 111 CB SER A 132 -2.076 -6.704 -3.857 1.00 0.00 C ATOM 112 OG SER A 132 -2.974 -5.629 -3.640 1.00 0.00 O ATOM 0 H SER A 132 -1.210 -5.400 -1.657 1.00 0.00 H new ATOM 0 HA SER A 132 -2.164 -8.140 -2.272 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.235 -6.363 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.575 -7.491 -4.422 1.00 0.00 H new ATOM 0 HG SER A 132 -3.286 -5.284 -4.503 1.00 0.00 H new ATOM 118 N PRO A 133 0.168 -8.793 -3.379 1.00 0.00 N ATOM 119 CA PRO A 133 1.535 -9.280 -3.570 1.00 0.00 C ATOM 120 C PRO A 133 2.488 -8.170 -3.992 1.00 0.00 C ATOM 121 O PRO A 133 3.658 -8.163 -3.608 1.00 0.00 O ATOM 122 CB PRO A 133 1.386 -10.318 -4.682 1.00 0.00 C ATOM 123 CG PRO A 133 -0.012 -10.817 -4.544 1.00 0.00 C ATOM 124 CD PRO A 133 -0.827 -9.649 -4.051 1.00 0.00 C ATOM 0 HA PRO A 133 1.961 -9.682 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 133 1.554 -9.875 -5.664 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.109 -11.126 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 133 -0.391 -11.182 -5.499 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.061 -11.650 -3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.317 -9.126 -4.873 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.611 -9.968 -3.364 1.00 0.00 H new ATOM 132 N ALA A 134 1.978 -7.226 -4.774 1.00 0.00 N ATOM 133 CA ALA A 134 2.784 -6.105 -5.235 1.00 0.00 C ATOM 134 C ALA A 134 3.073 -5.144 -4.089 1.00 0.00 C ATOM 135 O ALA A 134 4.199 -4.674 -3.930 1.00 0.00 O ATOM 136 CB ALA A 134 2.084 -5.381 -6.375 1.00 0.00 C ATOM 0 H ALA A 134 1.012 -7.215 -5.101 1.00 0.00 H new ATOM 0 HA ALA A 134 3.734 -6.493 -5.603 1.00 0.00 H new ATOM 0 HB1 ALA A 134 2.700 -4.546 -6.708 1.00 0.00 H new ATOM 0 HB2 ALA A 134 1.930 -6.071 -7.204 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.120 -5.006 -6.031 1.00 0.00 H new ATOM 142 N ILE A 135 2.051 -4.863 -3.286 1.00 0.00 N ATOM 143 CA ILE A 135 2.207 -3.966 -2.150 1.00 0.00 C ATOM 144 C ILE A 135 3.085 -4.595 -1.083 1.00 0.00 C ATOM 145 O ILE A 135 3.800 -3.898 -0.372 1.00 0.00 O ATOM 146 CB ILE A 135 0.856 -3.595 -1.515 1.00 0.00 C ATOM 147 CG1 ILE A 135 -0.140 -3.156 -2.592 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.054 -2.495 -0.484 1.00 0.00 C ATOM 149 CD1 ILE A 135 0.351 -1.999 -3.433 1.00 0.00 C ATOM 0 H ILE A 135 1.111 -5.242 -3.401 1.00 0.00 H new ATOM 0 HA ILE A 135 2.675 -3.060 -2.535 1.00 0.00 H new ATOM 0 HB ILE A 135 0.447 -4.473 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 135 -0.355 -4.003 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 135 -1.079 -2.875 -2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.093 -2.237 -0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.733 -2.844 0.294 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.478 -1.615 -0.968 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -0.405 -1.742 -4.175 1.00 0.00 H new ATOM 0 HD12 ILE A 135 0.539 -1.137 -2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 135 1.274 -2.283 -3.939 1.00 0.00 H new ATOM 161 N ARG A 136 3.032 -5.917 -0.976 1.00 0.00 N ATOM 162 CA ARG A 136 3.845 -6.616 0.008 1.00 0.00 C ATOM 163 C ARG A 136 5.318 -6.481 -0.356 1.00 0.00 C ATOM 164 O ARG A 136 6.166 -6.222 0.502 1.00 0.00 O ATOM 165 CB ARG A 136 3.448 -8.093 0.085 1.00 0.00 C ATOM 166 CG ARG A 136 2.891 -8.504 1.440 1.00 0.00 C ATOM 167 CD ARG A 136 1.396 -8.768 1.377 1.00 0.00 C ATOM 168 NE ARG A 136 1.083 -10.187 1.529 1.00 0.00 N ATOM 169 CZ ARG A 136 1.260 -10.868 2.659 1.00 0.00 C ATOM 170 NH1 ARG A 136 1.749 -10.265 3.736 1.00 0.00 N ATOM 171 NH2 ARG A 136 0.949 -12.155 2.712 1.00 0.00 N ATOM 0 H ARG A 136 2.442 -6.519 -1.551 1.00 0.00 H new ATOM 0 HA ARG A 136 3.676 -6.168 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 136 2.703 -8.301 -0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.319 -8.707 -0.142 1.00 0.00 H new ATOM 0 HG2 ARG A 136 3.404 -9.400 1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 136 3.091 -7.719 2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 136 0.894 -8.200 2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 136 1.005 -8.411 0.424 1.00 0.00 H new ATOM 0 HE ARG A 136 0.707 -10.685 0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 136 1.991 -9.275 3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 136 1.882 -10.792 4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 136 0.574 -12.623 1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 136 1.084 -12.677 3.578 1.00 0.00 H new ATOM 185 N ARG A 137 5.611 -6.626 -1.645 1.00 0.00 N ATOM 186 CA ARG A 137 6.975 -6.494 -2.130 1.00 0.00 C ATOM 187 C ARG A 137 7.423 -5.048 -1.992 1.00 0.00 C ATOM 188 O ARG A 137 8.517 -4.765 -1.505 1.00 0.00 O ATOM 189 CB ARG A 137 7.073 -6.944 -3.589 1.00 0.00 C ATOM 190 CG ARG A 137 7.842 -8.241 -3.774 1.00 0.00 C ATOM 191 CD ARG A 137 7.610 -8.835 -5.154 1.00 0.00 C ATOM 192 NE ARG A 137 8.677 -8.483 -6.087 1.00 0.00 N ATOM 193 CZ ARG A 137 8.564 -8.573 -7.410 1.00 0.00 C ATOM 194 NH1 ARG A 137 7.433 -8.999 -7.959 1.00 0.00 N ATOM 195 NH2 ARG A 137 9.584 -8.234 -8.186 1.00 0.00 N ATOM 0 H ARG A 137 4.922 -6.834 -2.368 1.00 0.00 H new ATOM 0 HA ARG A 137 7.628 -7.132 -1.534 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.067 -7.067 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 137 7.555 -6.159 -4.171 1.00 0.00 H new ATOM 0 HG2 ARG A 137 8.907 -8.057 -3.630 1.00 0.00 H new ATOM 0 HG3 ARG A 137 7.536 -8.958 -3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.541 -9.920 -5.075 1.00 0.00 H new ATOM 0 HD3 ARG A 137 6.656 -8.482 -5.545 1.00 0.00 H new ATOM 0 HE ARG A 137 9.560 -8.149 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 137 6.645 -9.259 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 137 7.352 -9.066 -8.974 1.00 0.00 H new ATOM 0 HH21 ARG A 137 10.455 -7.905 -7.769 1.00 0.00 H new ATOM 0 HH22 ARG A 137 9.498 -8.303 -9.200 1.00 0.00 H new ATOM 209 N LEU A 138 6.553 -4.136 -2.408 1.00 0.00 N ATOM 210 CA LEU A 138 6.837 -2.712 -2.319 1.00 0.00 C ATOM 211 C LEU A 138 7.051 -2.310 -0.868 1.00 0.00 C ATOM 212 O LEU A 138 7.955 -1.548 -0.549 1.00 0.00 O ATOM 213 CB LEU A 138 5.686 -1.898 -2.917 1.00 0.00 C ATOM 214 CG LEU A 138 5.874 -1.491 -4.382 1.00 0.00 C ATOM 215 CD1 LEU A 138 4.652 -1.871 -5.205 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.147 0.002 -4.491 1.00 0.00 C ATOM 0 H LEU A 138 5.643 -4.360 -2.811 1.00 0.00 H new ATOM 0 HA LEU A 138 7.745 -2.506 -2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 138 4.768 -2.479 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.550 -0.996 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 138 6.735 -2.028 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 138 4.805 -1.574 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 138 4.501 -2.949 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 138 3.773 -1.363 -4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.278 0.272 -5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.306 0.557 -4.075 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.053 0.248 -3.937 1.00 0.00 H new ATOM 228 N LEU A 139 6.209 -2.837 0.008 1.00 0.00 N ATOM 229 CA LEU A 139 6.298 -2.543 1.430 1.00 0.00 C ATOM 230 C LEU A 139 7.659 -2.945 1.976 1.00 0.00 C ATOM 231 O LEU A 139 8.267 -2.214 2.757 1.00 0.00 O ATOM 232 CB LEU A 139 5.192 -3.283 2.194 1.00 0.00 C ATOM 233 CG LEU A 139 3.882 -2.517 2.406 1.00 0.00 C ATOM 234 CD1 LEU A 139 3.180 -3.016 3.660 1.00 0.00 C ATOM 235 CD2 LEU A 139 4.115 -1.015 2.496 1.00 0.00 C ATOM 0 H LEU A 139 5.453 -3.474 -0.243 1.00 0.00 H new ATOM 0 HA LEU A 139 6.170 -1.469 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.966 -4.206 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.583 -3.568 3.171 1.00 0.00 H new ATOM 0 HG LEU A 139 3.247 -2.701 1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 139 2.250 -2.464 3.800 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.959 -4.078 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.827 -2.863 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 139 3.162 -0.507 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.777 -0.799 3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.572 -0.662 1.572 1.00 0.00 H new ATOM 247 N ALA A 140 8.125 -4.117 1.565 1.00 0.00 N ATOM 248 CA ALA A 140 9.415 -4.624 2.020 1.00 0.00 C ATOM 249 C ALA A 140 10.577 -3.834 1.424 1.00 0.00 C ATOM 250 O ALA A 140 11.504 -3.448 2.137 1.00 0.00 O ATOM 251 CB ALA A 140 9.550 -6.102 1.685 1.00 0.00 C ATOM 0 H ALA A 140 7.632 -4.734 0.919 1.00 0.00 H new ATOM 0 HA ALA A 140 9.455 -4.499 3.102 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.517 -6.466 2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.755 -6.661 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.475 -6.239 0.606 1.00 0.00 H new ATOM 257 N GLU A 141 10.527 -3.599 0.120 1.00 0.00 N ATOM 258 CA GLU A 141 11.582 -2.858 -0.563 1.00 0.00 C ATOM 259 C GLU A 141 11.518 -1.379 -0.208 1.00 0.00 C ATOM 260 O GLU A 141 12.539 -0.740 0.047 1.00 0.00 O ATOM 261 CB GLU A 141 11.476 -3.026 -2.081 1.00 0.00 C ATOM 262 CG GLU A 141 11.003 -4.401 -2.520 1.00 0.00 C ATOM 263 CD GLU A 141 11.981 -5.087 -3.454 1.00 0.00 C ATOM 264 OE1 GLU A 141 11.715 -5.118 -4.675 1.00 0.00 O ATOM 265 OE2 GLU A 141 13.014 -5.592 -2.966 1.00 0.00 O ATOM 0 H GLU A 141 9.768 -3.910 -0.487 1.00 0.00 H new ATOM 0 HA GLU A 141 12.538 -3.263 -0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.789 -2.275 -2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.451 -2.829 -2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.849 -5.025 -1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.038 -4.307 -3.017 1.00 0.00 H new ATOM 272 N TRP A 142 10.306 -0.845 -0.200 1.00 0.00 N ATOM 273 CA TRP A 142 10.082 0.561 0.118 1.00 0.00 C ATOM 274 C TRP A 142 10.012 0.781 1.629 1.00 0.00 C ATOM 275 O TRP A 142 10.053 1.919 2.098 1.00 0.00 O ATOM 276 CB TRP A 142 8.792 1.056 -0.545 1.00 0.00 C ATOM 277 CG TRP A 142 8.826 0.983 -2.041 1.00 0.00 C ATOM 278 CD1 TRP A 142 8.961 -0.139 -2.807 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.726 2.081 -2.953 1.00 0.00 C ATOM 280 NE1 TRP A 142 8.951 0.195 -4.140 1.00 0.00 N ATOM 281 CE2 TRP A 142 8.807 1.553 -4.256 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.574 3.461 -2.795 1.00 0.00 C ATOM 283 CZ2 TRP A 142 8.740 2.357 -5.391 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.509 4.257 -3.922 1.00 0.00 C ATOM 285 CH2 TRP A 142 8.590 3.704 -5.205 1.00 0.00 C ATOM 0 H TRP A 142 9.456 -1.367 -0.411 1.00 0.00 H new ATOM 0 HA TRP A 142 10.925 1.132 -0.270 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.954 0.464 -0.179 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.610 2.087 -0.243 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.061 -1.143 -2.422 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.037 -0.461 -4.916 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.509 3.897 -1.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 8.804 1.933 -6.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.394 5.325 -3.811 1.00 0.00 H new ATOM 0 HH2 TRP A 142 8.533 4.354 -6.066 1.00 0.00 H new ATOM 296 N ASN A 143 9.906 -0.308 2.390 1.00 0.00 N ATOM 297 CA ASN A 143 9.833 -0.219 3.845 1.00 0.00 C ATOM 298 C ASN A 143 8.700 0.710 4.281 1.00 0.00 C ATOM 299 O ASN A 143 8.915 1.661 5.031 1.00 0.00 O ATOM 300 CB ASN A 143 11.165 0.275 4.414 1.00 0.00 C ATOM 301 CG ASN A 143 12.091 -0.865 4.789 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.209 -1.224 5.960 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.754 -1.441 3.793 1.00 0.00 N ATOM 0 H ASN A 143 9.869 -1.259 2.023 1.00 0.00 H new ATOM 0 HA ASN A 143 9.628 -1.216 4.235 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.657 0.912 3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.976 0.890 5.294 1.00 0.00 H new ATOM 0 HD21 ASN A 143 13.392 -2.214 3.984 1.00 0.00 H new ATOM 0 HD22 ASN A 143 12.626 -1.111 2.837 1.00 0.00 H new ATOM 310 N LEU A 144 7.494 0.425 3.803 1.00 0.00 N ATOM 311 CA LEU A 144 6.328 1.234 4.141 1.00 0.00 C ATOM 312 C LEU A 144 5.404 0.485 5.098 1.00 0.00 C ATOM 313 O LEU A 144 5.496 -0.734 5.238 1.00 0.00 O ATOM 314 CB LEU A 144 5.562 1.618 2.873 1.00 0.00 C ATOM 315 CG LEU A 144 5.967 2.954 2.249 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.165 3.214 0.983 1.00 0.00 C ATOM 317 CD2 LEU A 144 5.773 4.089 3.244 1.00 0.00 C ATOM 0 H LEU A 144 7.298 -0.359 3.181 1.00 0.00 H new ATOM 0 HA LEU A 144 6.678 2.140 4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.701 0.831 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.498 1.652 3.106 1.00 0.00 H new ATOM 0 HG LEU A 144 7.023 2.905 1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 144 5.466 4.169 0.552 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.351 2.416 0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.103 3.244 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 144 6.066 5.032 2.782 1.00 0.00 H new ATOM 0 HD22 LEU A 144 4.725 4.140 3.538 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.389 3.910 4.125 1.00 0.00 H new ATOM 329 N ASP A 145 4.513 1.224 5.749 1.00 0.00 N ATOM 330 CA ASP A 145 3.568 0.632 6.690 1.00 0.00 C ATOM 331 C ASP A 145 2.134 0.829 6.207 1.00 0.00 C ATOM 332 O ASP A 145 1.632 1.952 6.167 1.00 0.00 O ATOM 333 CB ASP A 145 3.741 1.249 8.077 1.00 0.00 C ATOM 334 CG ASP A 145 3.442 0.264 9.190 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.136 0.714 10.315 1.00 0.00 O ATOM 336 OD2 ASP A 145 3.512 -0.957 8.937 1.00 0.00 O ATOM 0 H ASP A 145 4.425 2.235 5.643 1.00 0.00 H new ATOM 0 HA ASP A 145 3.772 -0.437 6.751 1.00 0.00 H new ATOM 0 HB2 ASP A 145 4.762 1.615 8.184 1.00 0.00 H new ATOM 0 HB3 ASP A 145 3.082 2.112 8.172 1.00 0.00 H new ATOM 341 N ALA A 146 1.481 -0.270 5.842 1.00 0.00 N ATOM 342 CA ALA A 146 0.105 -0.217 5.360 1.00 0.00 C ATOM 343 C ALA A 146 -0.814 0.438 6.385 1.00 0.00 C ATOM 344 O ALA A 146 -1.781 1.110 6.027 1.00 0.00 O ATOM 345 CB ALA A 146 -0.389 -1.616 5.022 1.00 0.00 C ATOM 0 H ALA A 146 1.882 -1.207 5.871 1.00 0.00 H new ATOM 0 HA ALA A 146 0.087 0.392 4.456 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.417 -1.562 4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.244 -2.048 4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.348 -2.242 5.914 1.00 0.00 H new ATOM 351 N SER A 147 -0.504 0.240 7.662 1.00 0.00 N ATOM 352 CA SER A 147 -1.301 0.813 8.739 1.00 0.00 C ATOM 353 C SER A 147 -1.268 2.338 8.690 1.00 0.00 C ATOM 354 O SER A 147 -2.207 3.002 9.128 1.00 0.00 O ATOM 355 CB SER A 147 -0.791 0.324 10.096 1.00 0.00 C ATOM 356 OG SER A 147 -1.402 -0.902 10.460 1.00 0.00 O ATOM 0 H SER A 147 0.294 -0.313 7.976 1.00 0.00 H new ATOM 0 HA SER A 147 -2.332 0.486 8.607 1.00 0.00 H new ATOM 0 HB2 SER A 147 0.291 0.197 10.057 1.00 0.00 H new ATOM 0 HB3 SER A 147 -0.996 1.076 10.858 1.00 0.00 H new ATOM 0 HG SER A 147 -1.058 -1.194 11.330 1.00 0.00 H new ATOM 362 N ALA A 148 -0.180 2.886 8.157 1.00 0.00 N ATOM 363 CA ALA A 148 -0.026 4.332 8.054 1.00 0.00 C ATOM 364 C ALA A 148 -0.343 4.831 6.647 1.00 0.00 C ATOM 365 O ALA A 148 0.012 5.952 6.284 1.00 0.00 O ATOM 366 CB ALA A 148 1.384 4.739 8.453 1.00 0.00 C ATOM 0 H ALA A 148 0.607 2.351 7.790 1.00 0.00 H new ATOM 0 HA ALA A 148 -0.739 4.793 8.738 1.00 0.00 H new ATOM 0 HB1 ALA A 148 1.487 5.821 8.372 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.574 4.432 9.482 1.00 0.00 H new ATOM 0 HB3 ALA A 148 2.103 4.256 7.792 1.00 0.00 H new ATOM 372 N ILE A 149 -1.015 3.997 5.856 1.00 0.00 N ATOM 373 CA ILE A 149 -1.376 4.367 4.492 1.00 0.00 C ATOM 374 C ILE A 149 -2.850 4.086 4.220 1.00 0.00 C ATOM 375 O ILE A 149 -3.305 2.948 4.325 1.00 0.00 O ATOM 376 CB ILE A 149 -0.520 3.613 3.454 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.964 3.712 3.815 1.00 0.00 C ATOM 378 CG2 ILE A 149 -0.768 4.170 2.061 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.798 2.583 3.250 1.00 0.00 C ATOM 0 H ILE A 149 -1.319 3.064 6.136 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.187 5.436 4.395 1.00 0.00 H new ATOM 0 HB ILE A 149 -0.807 2.562 3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.356 4.661 3.450 1.00 0.00 H new ATOM 0 HG13 ILE A 149 1.066 3.721 4.900 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.157 3.628 1.339 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -1.821 4.054 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.504 5.227 2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.839 2.717 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.431 1.632 3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.726 2.586 2.162 1.00 0.00 H new ATOM 495 N LEU A 158 -4.876 -1.167 0.140 1.00 0.00 N ATOM 496 CA LEU A 158 -4.342 -0.068 -0.653 1.00 0.00 C ATOM 497 C LEU A 158 -3.675 -0.600 -1.918 1.00 0.00 C ATOM 498 O LEU A 158 -3.004 -1.632 -1.893 1.00 0.00 O ATOM 499 CB LEU A 158 -3.360 0.774 0.176 1.00 0.00 C ATOM 500 CG LEU A 158 -1.892 0.340 0.123 1.00 0.00 C ATOM 501 CD1 LEU A 158 -0.985 1.490 0.533 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.660 -0.865 1.020 1.00 0.00 C ATOM 0 HA LEU A 158 -5.168 0.578 -0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.425 1.808 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.686 0.757 1.216 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.652 0.057 -0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 158 0.055 1.166 0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.132 2.329 -0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.227 1.800 1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.612 -1.159 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.916 -0.608 2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -2.286 -1.693 0.686 1.00 0.00 H new ATOM 514 N THR A 159 -3.874 0.106 -3.022 1.00 0.00 N ATOM 515 CA THR A 159 -3.306 -0.295 -4.302 1.00 0.00 C ATOM 516 C THR A 159 -2.078 0.538 -4.637 1.00 0.00 C ATOM 517 O THR A 159 -1.714 1.447 -3.893 1.00 0.00 O ATOM 518 CB THR A 159 -4.354 -0.161 -5.406 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.470 1.186 -5.829 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.726 -0.630 -4.975 1.00 0.00 C ATOM 0 H THR A 159 -4.427 0.963 -3.057 1.00 0.00 H new ATOM 0 HA THR A 159 -2.998 -1.338 -4.229 1.00 0.00 H new ATOM 0 HB THR A 159 -4.006 -0.796 -6.220 1.00 0.00 H new ATOM 0 HG1 THR A 159 -5.145 1.250 -6.537 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.427 -0.510 -5.801 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.678 -1.681 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.063 -0.037 -4.124 1.00 0.00 H new ATOM 528 N ARG A 160 -1.440 0.222 -5.761 1.00 0.00 N ATOM 529 CA ARG A 160 -0.246 0.943 -6.185 1.00 0.00 C ATOM 530 C ARG A 160 -0.533 2.437 -6.298 1.00 0.00 C ATOM 531 O ARG A 160 0.361 3.264 -6.125 1.00 0.00 O ATOM 532 CB ARG A 160 0.251 0.404 -7.527 1.00 0.00 C ATOM 533 CG ARG A 160 1.668 0.835 -7.868 1.00 0.00 C ATOM 534 CD ARG A 160 1.776 1.321 -9.305 1.00 0.00 C ATOM 535 NE ARG A 160 3.047 0.942 -9.917 1.00 0.00 N ATOM 536 CZ ARG A 160 3.549 1.523 -11.005 1.00 0.00 C ATOM 537 NH1 ARG A 160 2.891 2.508 -11.603 1.00 0.00 N ATOM 538 NH2 ARG A 160 4.712 1.116 -11.496 1.00 0.00 N ATOM 0 H ARG A 160 -1.729 -0.526 -6.392 1.00 0.00 H new ATOM 0 HA ARG A 160 0.529 0.793 -5.434 1.00 0.00 H new ATOM 0 HB2 ARG A 160 0.205 -0.685 -7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.422 0.740 -8.316 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.980 1.630 -7.190 1.00 0.00 H new ATOM 0 HG3 ARG A 160 2.350 -0.001 -7.714 1.00 0.00 H new ATOM 0 HD2 ARG A 160 0.954 0.908 -9.890 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.671 2.406 -9.330 1.00 0.00 H new ATOM 0 HE ARG A 160 3.581 0.188 -9.486 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.996 2.824 -11.230 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.280 2.949 -12.436 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.221 0.359 -11.040 1.00 0.00 H new ATOM 0 HH22 ARG A 160 5.097 1.560 -12.329 1.00 0.00 H new ATOM 552 N GLU A 161 -1.789 2.774 -6.573 1.00 0.00 N ATOM 553 CA GLU A 161 -2.194 4.169 -6.688 1.00 0.00 C ATOM 554 C GLU A 161 -2.260 4.815 -5.309 1.00 0.00 C ATOM 555 O GLU A 161 -1.949 5.997 -5.145 1.00 0.00 O ATOM 556 CB GLU A 161 -3.552 4.275 -7.384 1.00 0.00 C ATOM 557 CG GLU A 161 -3.636 3.486 -8.680 1.00 0.00 C ATOM 558 CD GLU A 161 -4.453 4.194 -9.742 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.597 4.597 -9.440 1.00 0.00 O ATOM 560 OE2 GLU A 161 -3.951 4.347 -10.875 1.00 0.00 O ATOM 0 H GLU A 161 -2.542 2.101 -6.720 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.452 4.696 -7.288 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.328 3.923 -6.704 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -3.763 5.324 -7.593 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.629 3.309 -9.059 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -4.077 2.510 -8.479 1.00 0.00 H new ATOM 567 N ASP A 162 -2.661 4.030 -4.316 1.00 0.00 N ATOM 568 CA ASP A 162 -2.760 4.521 -2.949 1.00 0.00 C ATOM 569 C ASP A 162 -1.371 4.688 -2.347 1.00 0.00 C ATOM 570 O ASP A 162 -1.103 5.652 -1.628 1.00 0.00 O ATOM 571 CB ASP A 162 -3.590 3.561 -2.094 1.00 0.00 C ATOM 572 CG ASP A 162 -5.038 3.495 -2.539 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.698 4.555 -2.574 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.512 2.382 -2.853 1.00 0.00 O ATOM 0 H ASP A 162 -2.923 3.051 -4.433 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.257 5.491 -2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.152 2.564 -2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.547 3.877 -1.052 1.00 0.00 H new ATOM 579 N VAL A 163 -0.485 3.748 -2.658 1.00 0.00 N ATOM 580 CA VAL A 163 0.882 3.800 -2.153 1.00 0.00 C ATOM 581 C VAL A 163 1.673 4.874 -2.885 1.00 0.00 C ATOM 582 O VAL A 163 2.425 5.624 -2.269 1.00 0.00 O ATOM 583 CB VAL A 163 1.630 2.448 -2.283 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.377 2.126 -1.000 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.682 1.315 -2.630 1.00 0.00 C ATOM 0 H VAL A 163 -0.687 2.945 -3.254 1.00 0.00 H new ATOM 0 HA VAL A 163 0.806 4.035 -1.091 1.00 0.00 H new ATOM 0 HB VAL A 163 2.347 2.549 -3.098 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.896 1.174 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.103 2.913 -0.794 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.669 2.060 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.243 0.384 -2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.070 1.217 -1.847 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.192 1.529 -3.580 1.00 0.00 H new ATOM 595 N GLU A 164 1.490 4.960 -4.202 1.00 0.00 N ATOM 596 CA GLU A 164 2.190 5.965 -4.992 1.00 0.00 C ATOM 597 C GLU A 164 1.793 7.359 -4.523 1.00 0.00 C ATOM 598 O GLU A 164 2.635 8.244 -4.377 1.00 0.00 O ATOM 599 CB GLU A 164 1.895 5.792 -6.486 1.00 0.00 C ATOM 600 CG GLU A 164 0.544 6.335 -6.917 1.00 0.00 C ATOM 601 CD GLU A 164 0.268 6.116 -8.392 1.00 0.00 C ATOM 602 OE1 GLU A 164 -0.235 7.053 -9.048 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.556 5.008 -8.891 1.00 0.00 O ATOM 0 H GLU A 164 0.870 4.352 -4.737 1.00 0.00 H new ATOM 0 HA GLU A 164 3.263 5.836 -4.848 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.675 6.292 -7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 164 1.945 4.732 -6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.240 5.856 -6.330 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.499 7.402 -6.698 1.00 0.00 H new ATOM 610 N LYS A 165 0.500 7.536 -4.263 1.00 0.00 N ATOM 611 CA LYS A 165 -0.010 8.813 -3.783 1.00 0.00 C ATOM 612 C LYS A 165 0.576 9.117 -2.410 1.00 0.00 C ATOM 613 O LYS A 165 0.971 10.246 -2.122 1.00 0.00 O ATOM 614 CB LYS A 165 -1.539 8.785 -3.709 1.00 0.00 C ATOM 615 CG LYS A 165 -2.217 9.598 -4.801 1.00 0.00 C ATOM 616 CD LYS A 165 -2.802 10.890 -4.253 1.00 0.00 C ATOM 617 CE LYS A 165 -2.671 12.029 -5.251 1.00 0.00 C ATOM 618 NZ LYS A 165 -3.385 13.253 -4.792 1.00 0.00 N ATOM 0 H LYS A 165 -0.210 6.813 -4.377 1.00 0.00 H new ATOM 0 HA LYS A 165 0.287 9.596 -4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.879 7.751 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.854 9.164 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.496 9.828 -5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -3.008 9.005 -5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.853 10.739 -4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -2.293 11.157 -3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -1.616 12.259 -5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -3.071 11.715 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -3.272 14.007 -5.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -4.396 13.040 -4.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -2.986 13.568 -3.884 1.00 0.00 H new ATOM 632 N HIS A 166 0.639 8.086 -1.573 1.00 0.00 N ATOM 633 CA HIS A 166 1.189 8.218 -0.230 1.00 0.00 C ATOM 634 C HIS A 166 2.706 8.374 -0.290 1.00 0.00 C ATOM 635 O HIS A 166 3.306 9.066 0.532 1.00 0.00 O ATOM 636 CB HIS A 166 0.828 6.988 0.610 1.00 0.00 C ATOM 637 CG HIS A 166 1.375 7.031 2.002 1.00 0.00 C ATOM 638 ND1 HIS A 166 2.608 6.733 2.479 1.00 0.00 N flip ATOM 639 CD2 HIS A 166 0.629 7.417 3.095 1.00 0.00 C flip ATOM 640 CE1 HIS A 166 2.582 6.942 3.835 1.00 0.00 C flip ATOM 641 NE2 HIS A 166 1.378 7.356 4.182 1.00 0.00 N flip ATOM 0 H HIS A 166 0.314 7.147 -1.803 1.00 0.00 H new ATOM 0 HA HIS A 166 0.761 9.107 0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 166 -0.257 6.897 0.658 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.201 6.094 0.110 1.00 0.00 H new ATOM 0 HD2 HIS A 166 -0.407 7.722 3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 166 3.412 6.792 4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 166 1.077 7.589 5.128 1.00 0.00 H new ATOM 650 N LEU A 167 3.314 7.719 -1.272 1.00 0.00 N ATOM 651 CA LEU A 167 4.758 7.769 -1.459 1.00 0.00 C ATOM 652 C LEU A 167 5.222 9.193 -1.739 1.00 0.00 C ATOM 653 O LEU A 167 6.302 9.601 -1.312 1.00 0.00 O ATOM 654 CB LEU A 167 5.167 6.848 -2.612 1.00 0.00 C ATOM 655 CG LEU A 167 5.330 5.372 -2.243 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.570 4.535 -3.490 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.472 5.197 -1.253 1.00 0.00 C ATOM 0 H LEU A 167 2.824 7.143 -1.956 1.00 0.00 H new ATOM 0 HA LEU A 167 5.235 7.429 -0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.420 6.928 -3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.109 7.208 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 167 4.409 5.028 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.684 3.488 -3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 167 4.722 4.639 -4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.477 4.877 -3.989 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.576 4.142 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.399 5.556 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.260 5.768 -0.349 1.00 0.00 H new ATOM 669 N ALA A 168 4.398 9.947 -2.460 1.00 0.00 N ATOM 670 CA ALA A 168 4.722 11.327 -2.798 1.00 0.00 C ATOM 671 C ALA A 168 4.303 12.277 -1.682 1.00 0.00 C ATOM 672 O ALA A 168 4.948 13.299 -1.447 1.00 0.00 O ATOM 673 CB ALA A 168 4.053 11.721 -4.107 1.00 0.00 C ATOM 0 H ALA A 168 3.500 9.624 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 168 5.803 11.402 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.304 12.754 -4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.403 11.067 -4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 168 2.972 11.624 -4.007 1.00 0.00 H new