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= -0.0139 X(o=-0.014,f=-0.098) USER MOD Single : A 147 SER OG : rot 180:sc= 0 USER MOD Single : A 159 THR OG1 : rot -67:sc= 0.0257 USER MOD Single : A 165 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 166 HIS : no HD1:sc= -2.55 K(o=-2.6,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.145 -5.779 0.982 1.00 0.00 N ATOM 89 CA LEU A 131 -2.235 -5.431 -0.104 1.00 0.00 C ATOM 90 C LEU A 131 -2.135 -6.556 -1.126 1.00 0.00 C ATOM 91 O LEU A 131 -2.586 -7.676 -0.886 1.00 0.00 O ATOM 92 CB LEU A 131 -0.840 -5.127 0.442 1.00 0.00 C ATOM 93 CG LEU A 131 -0.723 -3.874 1.311 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.403 -2.683 0.648 1.00 0.00 C ATOM 95 CD2 LEU A 131 -1.304 -4.130 2.696 1.00 0.00 C ATOM 0 HA LEU A 131 -2.639 -4.545 -0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.505 -5.984 1.026 1.00 0.00 H new ATOM 0 HB3 LEU A 131 -0.155 -5.027 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 131 0.334 -3.634 1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.305 -1.806 1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -0.932 -2.485 -0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.459 -2.905 0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -1.213 -3.228 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -2.356 -4.401 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.760 -4.944 3.174 1.00 0.00 H new ATOM 107 N SER A 132 -1.521 -6.246 -2.264 1.00 0.00 N ATOM 108 CA SER A 132 -1.332 -7.222 -3.328 1.00 0.00 C ATOM 109 C SER A 132 0.095 -7.762 -3.292 1.00 0.00 C ATOM 110 O SER A 132 0.953 -7.213 -2.600 1.00 0.00 O ATOM 111 CB SER A 132 -1.622 -6.584 -4.688 1.00 0.00 C ATOM 112 OG SER A 132 -2.919 -6.922 -5.146 1.00 0.00 O ATOM 0 H SER A 132 -1.145 -5.321 -2.472 1.00 0.00 H new ATOM 0 HA SER A 132 -2.026 -8.049 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.531 -5.500 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 132 -0.879 -6.915 -5.414 1.00 0.00 H new ATOM 0 HG SER A 132 -3.079 -6.500 -6.016 1.00 0.00 H new ATOM 118 N PRO A 133 0.377 -8.846 -4.034 1.00 0.00 N ATOM 119 CA PRO A 133 1.713 -9.445 -4.069 1.00 0.00 C ATOM 120 C PRO A 133 2.793 -8.424 -4.411 1.00 0.00 C ATOM 121 O PRO A 133 3.886 -8.453 -3.846 1.00 0.00 O ATOM 122 CB PRO A 133 1.613 -10.518 -5.165 1.00 0.00 C ATOM 123 CG PRO A 133 0.336 -10.238 -5.887 1.00 0.00 C ATOM 124 CD PRO A 133 -0.569 -9.574 -4.891 1.00 0.00 C ATOM 0 HA PRO A 133 1.999 -9.849 -3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 133 2.465 -10.467 -5.842 1.00 0.00 H new ATOM 0 HB3 PRO A 133 1.608 -11.519 -4.734 1.00 0.00 H new ATOM 0 HG2 PRO A 133 0.509 -9.592 -6.748 1.00 0.00 H new ATOM 0 HG3 PRO A 133 -0.109 -11.159 -6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -1.279 -8.902 -5.373 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.152 -10.301 -4.325 1.00 0.00 H new ATOM 132 N ALA A 134 2.481 -7.519 -5.332 1.00 0.00 N ATOM 133 CA ALA A 134 3.431 -6.490 -5.732 1.00 0.00 C ATOM 134 C ALA A 134 3.607 -5.460 -4.626 1.00 0.00 C ATOM 135 O ALA A 134 4.714 -4.986 -4.375 1.00 0.00 O ATOM 136 CB ALA A 134 2.978 -5.820 -7.020 1.00 0.00 C ATOM 0 H ALA A 134 1.582 -7.477 -5.813 1.00 0.00 H new ATOM 0 HA ALA A 134 4.396 -6.965 -5.911 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.699 -5.054 -7.305 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.908 -6.565 -7.813 1.00 0.00 H new ATOM 0 HB3 ALA A 134 2.002 -5.360 -6.867 1.00 0.00 H new ATOM 142 N ILE A 135 2.511 -5.125 -3.956 1.00 0.00 N ATOM 143 CA ILE A 135 2.555 -4.162 -2.866 1.00 0.00 C ATOM 144 C ILE A 135 3.283 -4.742 -1.670 1.00 0.00 C ATOM 145 O ILE A 135 3.909 -4.016 -0.911 1.00 0.00 O ATOM 146 CB ILE A 135 1.152 -3.727 -2.415 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.333 -3.234 -3.610 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.261 -2.648 -1.347 1.00 0.00 C ATOM 149 CD1 ILE A 135 -1.104 -2.911 -3.266 1.00 0.00 C ATOM 0 H ILE A 135 1.584 -5.505 -4.148 1.00 0.00 H new ATOM 0 HA ILE A 135 3.085 -3.290 -3.248 1.00 0.00 H new ATOM 0 HB ILE A 135 0.636 -4.586 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 135 0.808 -2.344 -4.023 1.00 0.00 H new ATOM 0 HG13 ILE A 135 0.349 -3.995 -4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.262 -2.345 -1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.808 -3.039 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.791 -1.786 -1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -1.624 -2.568 -4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 135 -1.596 -3.804 -2.881 1.00 0.00 H new ATOM 0 HD13 ILE A 135 -1.130 -2.128 -2.508 1.00 0.00 H new ATOM 161 N ARG A 136 3.190 -6.053 -1.495 1.00 0.00 N ATOM 162 CA ARG A 136 3.852 -6.703 -0.375 1.00 0.00 C ATOM 163 C ARG A 136 5.366 -6.588 -0.519 1.00 0.00 C ATOM 164 O ARG A 136 6.073 -6.297 0.449 1.00 0.00 O ATOM 165 CB ARG A 136 3.439 -8.173 -0.285 1.00 0.00 C ATOM 166 CG ARG A 136 2.178 -8.404 0.532 1.00 0.00 C ATOM 167 CD ARG A 136 2.215 -9.743 1.250 1.00 0.00 C ATOM 168 NE ARG A 136 0.994 -10.515 1.033 1.00 0.00 N ATOM 169 CZ ARG A 136 -0.192 -10.186 1.541 1.00 0.00 C ATOM 170 NH1 ARG A 136 -0.320 -9.102 2.297 1.00 0.00 N ATOM 171 NH2 ARG A 136 -1.253 -10.942 1.292 1.00 0.00 N ATOM 0 H ARG A 136 2.669 -6.681 -2.107 1.00 0.00 H new ATOM 0 HA ARG A 136 3.547 -6.203 0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 136 3.285 -8.560 -1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.256 -8.745 0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 136 2.064 -7.602 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 136 1.307 -8.365 -0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 136 3.074 -10.317 0.902 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.354 -9.578 2.318 1.00 0.00 H new ATOM 0 HE ARG A 136 1.053 -11.356 0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 136 0.493 -8.517 2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 136 -1.231 -8.855 2.684 1.00 0.00 H new ATOM 0 HH21 ARG A 136 -1.160 -11.775 0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 136 -2.162 -10.690 1.681 1.00 0.00 H new ATOM 185 N ARG A 137 5.860 -6.793 -1.739 1.00 0.00 N ATOM 186 CA ARG A 137 7.289 -6.688 -1.999 1.00 0.00 C ATOM 187 C ARG A 137 7.724 -5.234 -1.886 1.00 0.00 C ATOM 188 O ARG A 137 8.793 -4.929 -1.357 1.00 0.00 O ATOM 189 CB ARG A 137 7.632 -7.258 -3.384 1.00 0.00 C ATOM 190 CG ARG A 137 7.694 -6.217 -4.495 1.00 0.00 C ATOM 191 CD ARG A 137 7.727 -6.868 -5.868 1.00 0.00 C ATOM 192 NE ARG A 137 8.284 -5.977 -6.883 1.00 0.00 N ATOM 193 CZ ARG A 137 8.110 -6.144 -8.192 1.00 0.00 C ATOM 194 NH1 ARG A 137 7.399 -7.167 -8.650 1.00 0.00 N ATOM 195 NH2 ARG A 137 8.649 -5.286 -9.047 1.00 0.00 N ATOM 0 H ARG A 137 5.295 -7.031 -2.554 1.00 0.00 H new ATOM 0 HA ARG A 137 7.830 -7.275 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 137 8.594 -7.767 -3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 137 6.889 -8.010 -3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 137 6.829 -5.557 -4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.580 -5.596 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 137 8.320 -7.781 -5.822 1.00 0.00 H new ATOM 0 HD3 ARG A 137 6.717 -7.159 -6.156 1.00 0.00 H new ATOM 0 HE ARG A 137 8.839 -5.180 -6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 137 6.982 -7.831 -7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 137 7.270 -7.289 -9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 137 9.197 -4.498 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 137 8.516 -5.414 -10.050 1.00 0.00 H new ATOM 209 N LEU A 138 6.870 -4.340 -2.371 1.00 0.00 N ATOM 210 CA LEU A 138 7.144 -2.914 -2.311 1.00 0.00 C ATOM 211 C LEU A 138 7.166 -2.454 -0.864 1.00 0.00 C ATOM 212 O LEU A 138 8.058 -1.734 -0.440 1.00 0.00 O ATOM 213 CB LEU A 138 6.080 -2.132 -3.086 1.00 0.00 C ATOM 214 CG LEU A 138 6.437 -1.814 -4.540 1.00 0.00 C ATOM 215 CD1 LEU A 138 5.538 -2.586 -5.494 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.336 -0.318 -4.803 1.00 0.00 C ATOM 0 H LEU A 138 5.981 -4.581 -2.810 1.00 0.00 H new ATOM 0 HA LEU A 138 8.117 -2.726 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 138 5.151 -2.702 -3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.887 -1.196 -2.563 1.00 0.00 H new ATOM 0 HG LEU A 138 7.468 -2.124 -4.714 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.808 -2.346 -6.522 1.00 0.00 H new ATOM 0 HD12 LEU A 138 5.663 -3.656 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.498 -2.310 -5.318 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.594 -0.113 -5.842 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.317 0.018 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 138 7.025 0.214 -4.147 1.00 0.00 H new ATOM 228 N LEU A 139 6.169 -2.891 -0.113 1.00 0.00 N ATOM 229 CA LEU A 139 6.048 -2.542 1.294 1.00 0.00 C ATOM 230 C LEU A 139 7.313 -2.927 2.054 1.00 0.00 C ATOM 231 O LEU A 139 7.825 -2.151 2.860 1.00 0.00 O ATOM 232 CB LEU A 139 4.828 -3.244 1.906 1.00 0.00 C ATOM 233 CG LEU A 139 3.485 -2.527 1.733 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.445 -3.113 2.675 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.628 -1.031 1.968 1.00 0.00 C ATOM 0 H LEU A 139 5.423 -3.495 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 139 5.914 -1.463 1.374 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.746 -4.238 1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.009 -3.382 2.972 1.00 0.00 H new ATOM 0 HG LEU A 139 3.153 -2.678 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.497 -2.593 2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.312 -4.172 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 139 2.780 -2.995 3.706 1.00 0.00 H new ATOM 0 HD21 LEU A 139 2.659 -0.548 1.838 1.00 0.00 H new ATOM 0 HD22 LEU A 139 3.989 -0.855 2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.338 -0.617 1.253 1.00 0.00 H new ATOM 247 N ALA A 140 7.810 -4.133 1.792 1.00 0.00 N ATOM 248 CA ALA A 140 9.014 -4.620 2.453 1.00 0.00 C ATOM 249 C ALA A 140 10.268 -3.907 1.957 1.00 0.00 C ATOM 250 O ALA A 140 11.127 -3.521 2.751 1.00 0.00 O ATOM 251 CB ALA A 140 9.148 -6.123 2.259 1.00 0.00 C ATOM 0 H ALA A 140 7.398 -4.788 1.128 1.00 0.00 H new ATOM 0 HA ALA A 140 8.915 -4.401 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.051 -6.475 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.279 -6.624 2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.210 -6.348 1.194 1.00 0.00 H new ATOM 257 N GLU A 141 10.379 -3.751 0.643 1.00 0.00 N ATOM 258 CA GLU A 141 11.542 -3.103 0.049 1.00 0.00 C ATOM 259 C GLU A 141 11.479 -1.581 0.202 1.00 0.00 C ATOM 260 O GLU A 141 12.511 -0.910 0.234 1.00 0.00 O ATOM 261 CB GLU A 141 11.692 -3.530 -1.427 1.00 0.00 C ATOM 262 CG GLU A 141 11.294 -2.485 -2.463 1.00 0.00 C ATOM 263 CD GLU A 141 12.274 -2.410 -3.618 1.00 0.00 C ATOM 264 OE1 GLU A 141 11.828 -2.179 -4.761 1.00 0.00 O ATOM 265 OE2 GLU A 141 13.488 -2.581 -3.378 1.00 0.00 O ATOM 0 H GLU A 141 9.679 -4.064 -0.030 1.00 0.00 H new ATOM 0 HA GLU A 141 12.432 -3.430 0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 141 12.731 -3.810 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 141 11.090 -4.424 -1.590 1.00 0.00 H new ATOM 0 HG2 GLU A 141 10.301 -2.719 -2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 141 11.228 -1.509 -1.983 1.00 0.00 H new ATOM 272 N TRP A 142 10.268 -1.045 0.304 1.00 0.00 N ATOM 273 CA TRP A 142 10.078 0.395 0.462 1.00 0.00 C ATOM 274 C TRP A 142 9.940 0.769 1.937 1.00 0.00 C ATOM 275 O TRP A 142 10.083 1.935 2.306 1.00 0.00 O ATOM 276 CB TRP A 142 8.843 0.866 -0.317 1.00 0.00 C ATOM 277 CG TRP A 142 9.033 0.837 -1.802 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.196 -0.268 -2.584 1.00 0.00 C ATOM 279 CD2 TRP A 142 9.083 1.964 -2.683 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.342 0.102 -3.899 1.00 0.00 N ATOM 281 CE2 TRP A 142 9.276 1.468 -3.986 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.981 3.347 -2.498 1.00 0.00 C ATOM 283 CZ2 TRP A 142 9.370 2.304 -5.096 1.00 0.00 C ATOM 284 CZ3 TRP A 142 9.075 4.175 -3.601 1.00 0.00 C ATOM 285 CH2 TRP A 142 9.266 3.651 -4.885 1.00 0.00 C ATOM 0 H TRP A 142 9.403 -1.584 0.280 1.00 0.00 H new ATOM 0 HA TRP A 142 10.959 0.895 0.060 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.994 0.235 -0.054 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.593 1.881 -0.009 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.209 -1.286 -2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.477 -0.536 -4.683 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.832 3.760 -1.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 9.520 1.903 -6.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 9.000 5.244 -3.470 1.00 0.00 H new ATOM 0 HH2 TRP A 142 9.333 4.325 -5.726 1.00 0.00 H new ATOM 296 N ASN A 143 9.663 -0.226 2.780 1.00 0.00 N ATOM 297 CA ASN A 143 9.512 0.006 4.211 1.00 0.00 C ATOM 298 C ASN A 143 8.341 0.946 4.493 1.00 0.00 C ATOM 299 O ASN A 143 8.510 2.003 5.100 1.00 0.00 O ATOM 300 CB ASN A 143 10.805 0.584 4.795 1.00 0.00 C ATOM 301 CG ASN A 143 11.678 -0.480 5.430 1.00 0.00 C ATOM 302 OD1 ASN A 143 11.707 -1.626 4.979 1.00 0.00 O ATOM 303 ND2 ASN A 143 12.394 -0.108 6.484 1.00 0.00 N ATOM 0 H ASN A 143 9.539 -1.197 2.495 1.00 0.00 H new ATOM 0 HA ASN A 143 9.304 -0.951 4.689 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.365 1.086 4.006 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.558 1.340 5.540 1.00 0.00 H new ATOM 0 HD21 ASN A 143 12.998 -0.782 6.954 1.00 0.00 H new ATOM 0 HD22 ASN A 143 12.340 0.852 6.824 1.00 0.00 H new ATOM 310 N LEU A 144 7.153 0.548 4.051 1.00 0.00 N ATOM 311 CA LEU A 144 5.954 1.351 4.261 1.00 0.00 C ATOM 312 C LEU A 144 4.903 0.560 5.034 1.00 0.00 C ATOM 313 O LEU A 144 4.863 -0.668 4.966 1.00 0.00 O ATOM 314 CB LEU A 144 5.375 1.814 2.921 1.00 0.00 C ATOM 315 CG LEU A 144 6.350 2.565 2.014 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.698 2.870 0.674 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.820 3.848 2.684 1.00 0.00 C ATOM 0 H LEU A 144 6.995 -0.324 3.546 1.00 0.00 H new ATOM 0 HA LEU A 144 6.234 2.227 4.846 1.00 0.00 H new ATOM 0 HB2 LEU A 144 5.003 0.942 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.517 2.458 3.117 1.00 0.00 H new ATOM 0 HG LEU A 144 7.219 1.931 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.404 3.405 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.409 1.937 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.813 3.487 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.513 4.370 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.961 4.488 2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 144 7.322 3.606 3.621 1.00 0.00 H new ATOM 329 N ASP A 145 4.054 1.272 5.766 1.00 0.00 N ATOM 330 CA ASP A 145 3.002 0.634 6.550 1.00 0.00 C ATOM 331 C ASP A 145 1.636 0.866 5.913 1.00 0.00 C ATOM 332 O ASP A 145 1.141 1.992 5.875 1.00 0.00 O ATOM 333 CB ASP A 145 3.008 1.169 7.982 1.00 0.00 C ATOM 334 CG ASP A 145 2.746 0.083 9.007 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.066 -1.090 8.721 1.00 0.00 O ATOM 336 OD2 ASP A 145 2.221 0.405 10.093 1.00 0.00 O ATOM 0 H ASP A 145 4.073 2.290 5.833 1.00 0.00 H new ATOM 0 HA ASP A 145 3.197 -0.438 6.571 1.00 0.00 H new ATOM 0 HB2 ASP A 145 3.972 1.635 8.189 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.251 1.947 8.079 1.00 0.00 H new ATOM 341 N ALA A 146 1.032 -0.207 5.410 1.00 0.00 N ATOM 342 CA ALA A 146 -0.276 -0.118 4.773 1.00 0.00 C ATOM 343 C ALA A 146 -1.316 0.459 5.726 1.00 0.00 C ATOM 344 O ALA A 146 -2.132 1.296 5.341 1.00 0.00 O ATOM 345 CB ALA A 146 -0.715 -1.486 4.274 1.00 0.00 C ATOM 0 H ALA A 146 1.428 -1.147 5.432 1.00 0.00 H new ATOM 0 HA ALA A 146 -0.191 0.557 3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.693 -1.404 3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.009 -1.858 3.549 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.775 -2.178 5.114 1.00 0.00 H new ATOM 351 N SER A 147 -1.276 0.007 6.973 1.00 0.00 N ATOM 352 CA SER A 147 -2.212 0.476 7.990 1.00 0.00 C ATOM 353 C SER A 147 -2.162 1.995 8.119 1.00 0.00 C ATOM 354 O SER A 147 -3.173 2.639 8.401 1.00 0.00 O ATOM 355 CB SER A 147 -1.899 -0.175 9.340 1.00 0.00 C ATOM 356 OG SER A 147 -3.081 -0.635 9.971 1.00 0.00 O ATOM 0 H SER A 147 -0.605 -0.685 7.306 1.00 0.00 H new ATOM 0 HA SER A 147 -3.218 0.191 7.681 1.00 0.00 H new ATOM 0 HB2 SER A 147 -1.213 -1.009 9.194 1.00 0.00 H new ATOM 0 HB3 SER A 147 -1.395 0.544 9.986 1.00 0.00 H new ATOM 0 HG SER A 147 -2.854 -1.048 10.830 1.00 0.00 H new ATOM 362 N ALA A 148 -0.979 2.562 7.907 1.00 0.00 N ATOM 363 CA ALA A 148 -0.796 4.005 7.995 1.00 0.00 C ATOM 364 C ALA A 148 -1.245 4.697 6.712 1.00 0.00 C ATOM 365 O ALA A 148 -1.587 5.880 6.720 1.00 0.00 O ATOM 366 CB ALA A 148 0.659 4.335 8.294 1.00 0.00 C ATOM 0 H ALA A 148 -0.133 2.043 7.673 1.00 0.00 H new ATOM 0 HA ALA A 148 -1.417 4.375 8.811 1.00 0.00 H new ATOM 0 HB1 ALA A 148 0.781 5.416 8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 148 0.948 3.881 9.242 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.292 3.944 7.497 1.00 0.00 H new ATOM 372 N ILE A 149 -1.243 3.953 5.610 1.00 0.00 N ATOM 373 CA ILE A 149 -1.650 4.497 4.320 1.00 0.00 C ATOM 374 C ILE A 149 -3.150 4.326 4.103 1.00 0.00 C ATOM 375 O ILE A 149 -3.733 3.315 4.497 1.00 0.00 O ATOM 376 CB ILE A 149 -0.890 3.821 3.161 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.616 3.853 3.424 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.218 4.503 1.841 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.386 2.791 2.669 1.00 0.00 C ATOM 0 H ILE A 149 -0.964 2.972 5.585 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.407 5.559 4.330 1.00 0.00 H new ATOM 0 HB ILE A 149 -1.207 2.780 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 149 1.003 4.834 3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.793 3.727 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.673 4.014 1.033 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.289 4.432 1.651 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -0.927 5.552 1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.447 2.874 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.026 1.804 2.960 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.240 2.928 1.598 1.00 0.00 H new ATOM 495 N LEU A 158 -4.638 -0.939 0.321 1.00 0.00 N ATOM 496 CA LEU A 158 -4.075 0.176 -0.428 1.00 0.00 C ATOM 497 C LEU A 158 -3.532 -0.312 -1.771 1.00 0.00 C ATOM 498 O LEU A 158 -2.855 -1.338 -1.841 1.00 0.00 O ATOM 499 CB LEU A 158 -2.996 0.879 0.422 1.00 0.00 C ATOM 500 CG LEU A 158 -1.566 0.900 -0.137 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.233 2.273 -0.696 1.00 0.00 C ATOM 502 CD2 LEU A 158 -0.570 0.517 0.948 1.00 0.00 C ATOM 0 HA LEU A 158 -4.852 0.908 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.311 1.910 0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -2.970 0.398 1.400 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.500 0.172 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.216 2.269 -1.088 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.930 2.518 -1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.314 3.018 0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 158 0.440 0.536 0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -0.640 1.226 1.773 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -0.795 -0.486 1.311 1.00 0.00 H new ATOM 514 N THR A 159 -3.854 0.415 -2.837 1.00 0.00 N ATOM 515 CA THR A 159 -3.421 0.036 -4.181 1.00 0.00 C ATOM 516 C THR A 159 -2.162 0.788 -4.598 1.00 0.00 C ATOM 517 O THR A 159 -1.689 1.667 -3.880 1.00 0.00 O ATOM 518 CB THR A 159 -4.543 0.295 -5.186 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.581 1.662 -5.558 1.00 0.00 O ATOM 520 CG2 THR A 159 -5.910 -0.078 -4.657 1.00 0.00 C ATOM 0 H THR A 159 -4.412 1.268 -2.798 1.00 0.00 H new ATOM 0 HA THR A 159 -3.185 -1.028 -4.167 1.00 0.00 H new ATOM 0 HB THR A 159 -4.316 -0.337 -6.045 1.00 0.00 H new ATOM 0 HG1 THR A 159 -4.845 2.204 -4.785 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.663 0.129 -5.417 1.00 0.00 H new ATOM 0 HG22 THR A 159 -5.927 -1.139 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.126 0.507 -3.763 1.00 0.00 H new ATOM 528 N ARG A 160 -1.629 0.430 -5.767 1.00 0.00 N ATOM 529 CA ARG A 160 -0.415 1.056 -6.288 1.00 0.00 C ATOM 530 C ARG A 160 -0.579 2.566 -6.390 1.00 0.00 C ATOM 531 O ARG A 160 0.388 3.314 -6.243 1.00 0.00 O ATOM 532 CB ARG A 160 -0.076 0.478 -7.663 1.00 0.00 C ATOM 533 CG ARG A 160 1.416 0.422 -7.947 1.00 0.00 C ATOM 534 CD ARG A 160 1.696 0.295 -9.436 1.00 0.00 C ATOM 535 NE ARG A 160 3.081 -0.087 -9.702 1.00 0.00 N ATOM 536 CZ ARG A 160 3.541 -1.331 -9.593 1.00 0.00 C ATOM 537 NH1 ARG A 160 2.730 -2.316 -9.224 1.00 0.00 N ATOM 538 NH2 ARG A 160 4.814 -1.592 -9.853 1.00 0.00 N ATOM 0 H ARG A 160 -2.021 -0.292 -6.372 1.00 0.00 H new ATOM 0 HA ARG A 160 0.399 0.845 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 160 -0.490 -0.528 -7.737 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.561 1.080 -8.431 1.00 0.00 H new ATOM 0 HG2 ARG A 160 1.895 1.322 -7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 160 1.856 -0.424 -7.420 1.00 0.00 H new ATOM 0 HD2 ARG A 160 1.026 -0.448 -9.869 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.481 1.244 -9.928 1.00 0.00 H new ATOM 0 HE ARG A 160 3.734 0.643 -9.988 1.00 0.00 H new ATOM 0 HH11 ARG A 160 1.749 -2.121 -9.023 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.088 -3.268 -9.142 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.441 -0.839 -10.137 1.00 0.00 H new ATOM 0 HH22 ARG A 160 5.166 -2.545 -9.769 1.00 0.00 H new ATOM 552 N GLU A 161 -1.805 3.011 -6.625 1.00 0.00 N ATOM 553 CA GLU A 161 -2.085 4.436 -6.725 1.00 0.00 C ATOM 554 C GLU A 161 -2.048 5.076 -5.343 1.00 0.00 C ATOM 555 O GLU A 161 -1.637 6.228 -5.186 1.00 0.00 O ATOM 556 CB GLU A 161 -3.447 4.671 -7.382 1.00 0.00 C ATOM 557 CG GLU A 161 -3.352 5.198 -8.806 1.00 0.00 C ATOM 558 CD GLU A 161 -3.406 6.712 -8.871 1.00 0.00 C ATOM 559 OE1 GLU A 161 -2.330 7.344 -8.893 1.00 0.00 O ATOM 560 OE2 GLU A 161 -4.526 7.264 -8.901 1.00 0.00 O ATOM 0 H GLU A 161 -2.619 2.409 -6.750 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.318 4.897 -7.347 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -4.006 3.735 -7.386 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.015 5.379 -6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.422 4.851 -9.257 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -4.167 4.783 -9.398 1.00 0.00 H new ATOM 567 N ASP A 162 -2.471 4.317 -4.339 1.00 0.00 N ATOM 568 CA ASP A 162 -2.481 4.805 -2.968 1.00 0.00 C ATOM 569 C ASP A 162 -1.062 4.850 -2.412 1.00 0.00 C ATOM 570 O ASP A 162 -0.725 5.722 -1.609 1.00 0.00 O ATOM 571 CB ASP A 162 -3.367 3.917 -2.093 1.00 0.00 C ATOM 572 CG ASP A 162 -4.840 4.062 -2.425 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.348 5.201 -2.389 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.483 3.034 -2.724 1.00 0.00 O ATOM 0 H ASP A 162 -2.811 3.362 -4.450 1.00 0.00 H new ATOM 0 HA ASP A 162 -2.889 5.816 -2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.070 2.876 -2.219 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.207 4.170 -1.045 1.00 0.00 H new ATOM 579 N VAL A 163 -0.228 3.915 -2.858 1.00 0.00 N ATOM 580 CA VAL A 163 1.160 3.866 -2.408 1.00 0.00 C ATOM 581 C VAL A 163 1.950 4.994 -3.052 1.00 0.00 C ATOM 582 O VAL A 163 2.681 5.711 -2.376 1.00 0.00 O ATOM 583 CB VAL A 163 1.870 2.520 -2.719 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.649 2.037 -1.507 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.894 1.450 -3.169 1.00 0.00 C ATOM 0 H VAL A 163 -0.485 3.187 -3.525 1.00 0.00 H new ATOM 0 HA VAL A 163 1.130 3.972 -1.324 1.00 0.00 H new ATOM 0 HB VAL A 163 2.560 2.704 -3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 163 3.140 1.093 -1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.400 2.779 -1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.966 1.892 -0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.436 0.527 -3.375 1.00 0.00 H new ATOM 0 HG22 VAL A 163 0.161 1.272 -2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.383 1.781 -4.073 1.00 0.00 H new ATOM 595 N GLU A 164 1.787 5.158 -4.365 1.00 0.00 N ATOM 596 CA GLU A 164 2.484 6.217 -5.083 1.00 0.00 C ATOM 597 C GLU A 164 2.104 7.573 -4.505 1.00 0.00 C ATOM 598 O GLU A 164 2.956 8.440 -4.308 1.00 0.00 O ATOM 599 CB GLU A 164 2.164 6.161 -6.581 1.00 0.00 C ATOM 600 CG GLU A 164 0.755 6.609 -6.924 1.00 0.00 C ATOM 601 CD GLU A 164 0.500 6.642 -8.419 1.00 0.00 C ATOM 602 OE1 GLU A 164 0.496 5.560 -9.044 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.306 7.748 -8.965 1.00 0.00 O ATOM 0 H GLU A 164 1.184 4.575 -4.946 1.00 0.00 H new ATOM 0 HA GLU A 164 3.557 6.071 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.875 6.788 -7.119 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.307 5.140 -6.936 1.00 0.00 H new ATOM 0 HG2 GLU A 164 0.039 5.936 -6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.582 7.601 -6.508 1.00 0.00 H new ATOM 610 N LYS A 165 0.818 7.741 -4.210 1.00 0.00 N ATOM 611 CA LYS A 165 0.330 8.983 -3.626 1.00 0.00 C ATOM 612 C LYS A 165 0.968 9.189 -2.258 1.00 0.00 C ATOM 613 O LYS A 165 1.366 10.298 -1.902 1.00 0.00 O ATOM 614 CB LYS A 165 -1.196 8.957 -3.503 1.00 0.00 C ATOM 615 CG LYS A 165 -1.891 10.034 -4.321 1.00 0.00 C ATOM 616 CD LYS A 165 -2.557 11.072 -3.431 1.00 0.00 C ATOM 617 CE LYS A 165 -3.239 12.157 -4.249 1.00 0.00 C ATOM 618 NZ LYS A 165 -2.493 13.444 -4.194 1.00 0.00 N ATOM 0 H LYS A 165 0.099 7.035 -4.366 1.00 0.00 H new ATOM 0 HA LYS A 165 0.604 9.812 -4.278 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.561 7.980 -3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.470 9.075 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.165 10.523 -4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.639 9.575 -4.967 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.291 10.584 -2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -1.811 11.524 -2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -3.324 11.831 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -4.253 12.309 -3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -2.990 14.158 -4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -2.433 13.769 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -1.534 13.306 -4.572 1.00 0.00 H new ATOM 632 N HIS A 166 1.074 8.099 -1.504 1.00 0.00 N ATOM 633 CA HIS A 166 1.679 8.133 -0.180 1.00 0.00 C ATOM 634 C HIS A 166 3.190 8.306 -0.296 1.00 0.00 C ATOM 635 O HIS A 166 3.821 8.950 0.542 1.00 0.00 O ATOM 636 CB HIS A 166 1.359 6.844 0.579 1.00 0.00 C ATOM 637 CG HIS A 166 1.974 6.781 1.943 1.00 0.00 C ATOM 638 ND1 HIS A 166 1.301 7.142 3.091 1.00 0.00 N ATOM 639 CD2 HIS A 166 3.209 6.393 2.340 1.00 0.00 C ATOM 640 CE1 HIS A 166 2.096 6.979 4.134 1.00 0.00 C ATOM 641 NE2 HIS A 166 3.259 6.525 3.705 1.00 0.00 N ATOM 0 H HIS A 166 0.746 7.177 -1.791 1.00 0.00 H new ATOM 0 HA HIS A 166 1.267 8.979 0.370 1.00 0.00 H new ATOM 0 HB2 HIS A 166 0.277 6.747 0.673 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.706 5.992 -0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 166 4.007 6.044 1.701 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.838 7.183 5.163 1.00 0.00 H new ATOM 0 HE2 HIS A 166 4.064 6.308 4.293 1.00 0.00 H new ATOM 650 N LEU A 167 3.758 7.722 -1.346 1.00 0.00 N ATOM 651 CA LEU A 167 5.193 7.800 -1.591 1.00 0.00 C ATOM 652 C LEU A 167 5.639 9.253 -1.718 1.00 0.00 C ATOM 653 O LEU A 167 6.743 9.613 -1.310 1.00 0.00 O ATOM 654 CB LEU A 167 5.554 7.027 -2.864 1.00 0.00 C ATOM 655 CG LEU A 167 5.693 5.511 -2.693 1.00 0.00 C ATOM 656 CD1 LEU A 167 6.190 4.875 -3.981 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.635 5.188 -1.540 1.00 0.00 C ATOM 0 H LEU A 167 3.242 7.187 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 167 5.711 7.352 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.790 7.222 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.493 7.420 -3.254 1.00 0.00 H new ATOM 0 HG LEU A 167 4.711 5.098 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 167 6.283 3.798 -3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 167 5.481 5.078 -4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 167 7.162 5.293 -4.241 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.722 4.107 -1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.618 5.613 -1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.240 5.613 -0.617 1.00 0.00 H new ATOM 669 N ALA A 168 4.769 10.083 -2.283 1.00 0.00 N ATOM 670 CA ALA A 168 5.069 11.497 -2.459 1.00 0.00 C ATOM 671 C ALA A 168 4.852 12.265 -1.159 1.00 0.00 C ATOM 672 O ALA A 168 5.493 13.287 -0.915 1.00 0.00 O ATOM 673 CB ALA A 168 4.212 12.085 -3.570 1.00 0.00 C ATOM 0 H ALA A 168 3.851 9.800 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 168 6.118 11.590 -2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.447 13.143 -3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.415 11.560 -4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 168 3.158 11.975 -3.314 1.00 0.00 H new