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 X(o=0,f=0) USER MOD Single : A 147 SER OG : rot 180:sc= -0.0819 USER MOD Single : A 159 THR OG1 : rot 180:sc= 0.0455 USER MOD Single : A 165 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0636) USER MOD Single : A 166 HIS : no HD1:sc= -2.35 X(o=-2.4,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 88 N LEU A 131 -3.005 -5.670 1.105 1.00 0.00 N ATOM 89 CA LEU A 131 -2.000 -5.482 0.066 1.00 0.00 C ATOM 90 C LEU A 131 -2.002 -6.639 -0.925 1.00 0.00 C ATOM 91 O LEU A 131 -2.600 -7.686 -0.681 1.00 0.00 O ATOM 92 CB LEU A 131 -0.599 -5.375 0.675 1.00 0.00 C ATOM 93 CG LEU A 131 -0.413 -4.341 1.787 1.00 0.00 C ATOM 94 CD1 LEU A 131 -1.246 -3.094 1.535 1.00 0.00 C ATOM 95 CD2 LEU A 131 -0.749 -4.949 3.141 1.00 0.00 C ATOM 0 HA LEU A 131 -2.253 -4.558 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 131 -0.323 -6.353 1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 131 0.104 -5.145 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 131 0.635 -4.040 1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 131 -1.089 -2.382 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 131 -0.946 -2.641 0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 131 -2.301 -3.364 1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 131 -0.611 -4.200 3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 131 -1.785 -5.287 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 131 -0.091 -5.797 3.332 1.00 0.00 H new ATOM 107 N SER A 132 -1.291 -6.444 -2.027 1.00 0.00 N ATOM 108 CA SER A 132 -1.159 -7.466 -3.053 1.00 0.00 C ATOM 109 C SER A 132 0.293 -7.930 -3.113 1.00 0.00 C ATOM 110 O SER A 132 1.143 -7.399 -2.399 1.00 0.00 O ATOM 111 CB SER A 132 -1.604 -6.924 -4.416 1.00 0.00 C ATOM 112 OG SER A 132 -0.538 -6.270 -5.082 1.00 0.00 O ATOM 0 H SER A 132 -0.793 -5.578 -2.233 1.00 0.00 H new ATOM 0 HA SER A 132 -1.800 -8.311 -2.802 1.00 0.00 H new ATOM 0 HB2 SER A 132 -1.973 -7.743 -5.033 1.00 0.00 H new ATOM 0 HB3 SER A 132 -2.432 -6.229 -4.281 1.00 0.00 H new ATOM 0 HG SER A 132 -0.850 -5.936 -5.949 1.00 0.00 H new ATOM 118 N PRO A 133 0.609 -8.924 -3.954 1.00 0.00 N ATOM 119 CA PRO A 133 1.976 -9.434 -4.071 1.00 0.00 C ATOM 120 C PRO A 133 2.980 -8.336 -4.402 1.00 0.00 C ATOM 121 O PRO A 133 4.101 -8.336 -3.893 1.00 0.00 O ATOM 122 CB PRO A 133 1.889 -10.451 -5.212 1.00 0.00 C ATOM 123 CG PRO A 133 0.453 -10.844 -5.267 1.00 0.00 C ATOM 124 CD PRO A 133 -0.327 -9.628 -4.846 1.00 0.00 C ATOM 0 HA PRO A 133 2.329 -9.864 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 133 2.216 -10.015 -6.156 1.00 0.00 H new ATOM 0 HB3 PRO A 133 2.528 -11.314 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 133 0.173 -11.158 -6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 133 0.253 -11.685 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 133 -0.608 -9.013 -5.701 1.00 0.00 H new ATOM 0 HD3 PRO A 133 -1.249 -9.899 -4.331 1.00 0.00 H new ATOM 132 N ALA A 134 2.574 -7.398 -5.250 1.00 0.00 N ATOM 133 CA ALA A 134 3.447 -6.298 -5.634 1.00 0.00 C ATOM 134 C ALA A 134 3.628 -5.321 -4.480 1.00 0.00 C ATOM 135 O ALA A 134 4.740 -4.869 -4.206 1.00 0.00 O ATOM 136 CB ALA A 134 2.897 -5.583 -6.859 1.00 0.00 C ATOM 0 H ALA A 134 1.650 -7.378 -5.682 1.00 0.00 H new ATOM 0 HA ALA A 134 4.424 -6.711 -5.885 1.00 0.00 H new ATOM 0 HB1 ALA A 134 3.562 -4.764 -7.132 1.00 0.00 H new ATOM 0 HB2 ALA A 134 2.827 -6.285 -7.690 1.00 0.00 H new ATOM 0 HB3 ALA A 134 1.907 -5.187 -6.635 1.00 0.00 H new ATOM 142 N ILE A 135 2.532 -5.006 -3.798 1.00 0.00 N ATOM 143 CA ILE A 135 2.584 -4.092 -2.667 1.00 0.00 C ATOM 144 C ILE A 135 3.325 -4.724 -1.506 1.00 0.00 C ATOM 145 O ILE A 135 3.965 -4.031 -0.726 1.00 0.00 O ATOM 146 CB ILE A 135 1.183 -3.676 -2.189 1.00 0.00 C ATOM 147 CG1 ILE A 135 0.335 -3.200 -3.370 1.00 0.00 C ATOM 148 CG2 ILE A 135 1.293 -2.586 -1.132 1.00 0.00 C ATOM 149 CD1 ILE A 135 -1.155 -3.338 -3.144 1.00 0.00 C ATOM 0 H ILE A 135 1.602 -5.369 -4.009 1.00 0.00 H new ATOM 0 HA ILE A 135 3.110 -3.202 -3.011 1.00 0.00 H new ATOM 0 HB ILE A 135 0.692 -4.542 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 135 0.567 -2.155 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 135 0.613 -3.768 -4.258 1.00 0.00 H new ATOM 0 HG21 ILE A 135 0.295 -2.299 -0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 135 1.864 -2.960 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 135 1.798 -1.718 -1.556 1.00 0.00 H new ATOM 0 HD11 ILE A 135 -1.691 -2.981 -4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 135 -1.401 -4.385 -2.970 1.00 0.00 H new ATOM 0 HD13 ILE A 135 -1.448 -2.747 -2.276 1.00 0.00 H new ATOM 161 N ARG A 136 3.238 -6.043 -1.386 1.00 0.00 N ATOM 162 CA ARG A 136 3.927 -6.735 -0.307 1.00 0.00 C ATOM 163 C ARG A 136 5.432 -6.575 -0.478 1.00 0.00 C ATOM 164 O ARG A 136 6.158 -6.300 0.484 1.00 0.00 O ATOM 165 CB ARG A 136 3.548 -8.217 -0.289 1.00 0.00 C ATOM 166 CG ARG A 136 2.191 -8.489 0.340 1.00 0.00 C ATOM 167 CD ARG A 136 2.134 -9.874 0.966 1.00 0.00 C ATOM 168 NE ARG A 136 0.811 -10.478 0.837 1.00 0.00 N ATOM 169 CZ ARG A 136 0.368 -11.061 -0.275 1.00 0.00 C ATOM 170 NH1 ARG A 136 1.138 -11.118 -1.354 1.00 0.00 N ATOM 171 NH2 ARG A 136 -0.849 -11.587 -0.308 1.00 0.00 N ATOM 0 H ARG A 136 2.705 -6.646 -2.013 1.00 0.00 H new ATOM 0 HA ARG A 136 3.625 -6.296 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 136 3.548 -8.596 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 136 4.311 -8.772 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 136 1.984 -7.736 1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 136 1.413 -8.399 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 136 2.874 -10.518 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 136 2.401 -9.806 2.021 1.00 0.00 H new ATOM 0 HE ARG A 136 0.190 -10.452 1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 136 2.074 -10.714 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 136 0.794 -11.566 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 136 -1.445 -11.545 0.518 1.00 0.00 H new ATOM 0 HH22 ARG A 136 -1.189 -12.034 -1.160 1.00 0.00 H new ATOM 185 N ARG A 137 5.893 -6.709 -1.719 1.00 0.00 N ATOM 186 CA ARG A 137 7.306 -6.547 -2.021 1.00 0.00 C ATOM 187 C ARG A 137 7.701 -5.093 -1.822 1.00 0.00 C ATOM 188 O ARG A 137 8.689 -4.787 -1.156 1.00 0.00 O ATOM 189 CB ARG A 137 7.606 -6.991 -3.456 1.00 0.00 C ATOM 190 CG ARG A 137 8.507 -8.213 -3.540 1.00 0.00 C ATOM 191 CD ARG A 137 8.237 -9.022 -4.799 1.00 0.00 C ATOM 192 NE ARG A 137 9.472 -9.376 -5.497 1.00 0.00 N ATOM 193 CZ ARG A 137 10.149 -8.538 -6.278 1.00 0.00 C ATOM 194 NH1 ARG A 137 9.716 -7.297 -6.464 1.00 0.00 N ATOM 195 NH2 ARG A 137 11.264 -8.941 -6.873 1.00 0.00 N ATOM 0 H ARG A 137 5.309 -6.928 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 137 7.888 -7.174 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 137 6.666 -7.207 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 137 8.076 -6.166 -3.992 1.00 0.00 H new ATOM 0 HG2 ARG A 137 9.550 -7.898 -3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 137 8.352 -8.841 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 137 7.695 -9.931 -4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 137 7.594 -8.449 -5.467 1.00 0.00 H new ATOM 0 HE ARG A 137 9.836 -10.321 -5.378 1.00 0.00 H new ATOM 0 HH11 ARG A 137 8.860 -6.982 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 137 10.239 -6.659 -7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 137 11.602 -9.893 -6.732 1.00 0.00 H new ATOM 0 HH22 ARG A 137 11.783 -8.299 -7.472 1.00 0.00 H new ATOM 209 N LEU A 138 6.899 -4.200 -2.390 1.00 0.00 N ATOM 210 CA LEU A 138 7.137 -2.769 -2.268 1.00 0.00 C ATOM 211 C LEU A 138 7.149 -2.359 -0.801 1.00 0.00 C ATOM 212 O LEU A 138 7.945 -1.528 -0.382 1.00 0.00 O ATOM 213 CB LEU A 138 6.054 -1.984 -3.013 1.00 0.00 C ATOM 214 CG LEU A 138 6.365 -1.683 -4.482 1.00 0.00 C ATOM 215 CD1 LEU A 138 5.471 -2.505 -5.398 1.00 0.00 C ATOM 216 CD2 LEU A 138 6.205 -0.197 -4.772 1.00 0.00 C ATOM 0 H LEU A 138 6.076 -4.444 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 138 8.108 -2.543 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 138 5.121 -2.545 -2.963 1.00 0.00 H new ATOM 0 HB3 LEU A 138 5.887 -1.041 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 138 7.402 -1.960 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 138 5.707 -2.277 -6.437 1.00 0.00 H new ATOM 0 HD12 LEU A 138 5.637 -3.566 -5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 138 4.427 -2.262 -5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 138 6.431 -0.005 -5.821 1.00 0.00 H new ATOM 0 HD22 LEU A 138 5.180 0.107 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 138 6.890 0.372 -4.143 1.00 0.00 H new ATOM 228 N LEU A 139 6.254 -2.957 -0.030 1.00 0.00 N ATOM 229 CA LEU A 139 6.145 -2.668 1.392 1.00 0.00 C ATOM 230 C LEU A 139 7.447 -3.000 2.102 1.00 0.00 C ATOM 231 O LEU A 139 7.938 -2.220 2.919 1.00 0.00 O ATOM 232 CB LEU A 139 4.992 -3.471 2.007 1.00 0.00 C ATOM 233 CG LEU A 139 3.632 -2.768 2.053 1.00 0.00 C ATOM 234 CD1 LEU A 139 2.699 -3.481 3.019 1.00 0.00 C ATOM 235 CD2 LEU A 139 3.778 -1.305 2.444 1.00 0.00 C ATOM 0 H LEU A 139 5.588 -3.651 -0.369 1.00 0.00 H new ATOM 0 HA LEU A 139 5.942 -1.604 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 139 4.881 -4.398 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 139 5.270 -3.747 3.024 1.00 0.00 H new ATOM 0 HG LEU A 139 3.202 -2.807 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 139 1.737 -2.969 3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 139 2.555 -4.511 2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 139 3.135 -3.475 4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 139 2.795 -0.835 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 139 4.237 -1.236 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 139 4.407 -0.795 1.715 1.00 0.00 H new ATOM 247 N ALA A 140 7.999 -4.169 1.790 1.00 0.00 N ATOM 248 CA ALA A 140 9.246 -4.613 2.403 1.00 0.00 C ATOM 249 C ALA A 140 10.444 -3.814 1.896 1.00 0.00 C ATOM 250 O ALA A 140 11.297 -3.398 2.680 1.00 0.00 O ATOM 251 CB ALA A 140 9.457 -6.098 2.156 1.00 0.00 C ATOM 0 H ALA A 140 7.603 -4.825 1.117 1.00 0.00 H new ATOM 0 HA ALA A 140 9.165 -4.438 3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 140 10.391 -6.415 2.619 1.00 0.00 H new ATOM 0 HB2 ALA A 140 8.629 -6.660 2.588 1.00 0.00 H new ATOM 0 HB3 ALA A 140 9.502 -6.286 1.083 1.00 0.00 H new ATOM 257 N GLU A 141 10.511 -3.611 0.586 1.00 0.00 N ATOM 258 CA GLU A 141 11.617 -2.870 -0.014 1.00 0.00 C ATOM 259 C GLU A 141 11.511 -1.385 0.302 1.00 0.00 C ATOM 260 O GLU A 141 12.499 -0.738 0.649 1.00 0.00 O ATOM 261 CB GLU A 141 11.647 -3.069 -1.532 1.00 0.00 C ATOM 262 CG GLU A 141 11.239 -4.462 -1.980 1.00 0.00 C ATOM 263 CD GLU A 141 12.306 -5.148 -2.808 1.00 0.00 C ATOM 264 OE1 GLU A 141 12.501 -4.748 -3.976 1.00 0.00 O ATOM 265 OE2 GLU A 141 12.949 -6.085 -2.290 1.00 0.00 O ATOM 0 H GLU A 141 9.816 -3.947 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 141 12.542 -3.258 0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 141 10.983 -2.340 -1.997 1.00 0.00 H new ATOM 0 HB3 GLU A 141 12.653 -2.862 -1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 141 11.019 -5.071 -1.103 1.00 0.00 H new ATOM 0 HG3 GLU A 141 10.320 -4.397 -2.562 1.00 0.00 H new ATOM 272 N TRP A 142 10.304 -0.854 0.179 1.00 0.00 N ATOM 273 CA TRP A 142 10.055 0.558 0.450 1.00 0.00 C ATOM 274 C TRP A 142 9.834 0.798 1.943 1.00 0.00 C ATOM 275 O TRP A 142 9.856 1.939 2.404 1.00 0.00 O ATOM 276 CB TRP A 142 8.844 1.049 -0.350 1.00 0.00 C ATOM 277 CG TRP A 142 9.015 0.906 -1.832 1.00 0.00 C ATOM 278 CD1 TRP A 142 9.231 -0.249 -2.525 1.00 0.00 C ATOM 279 CD2 TRP A 142 8.989 1.958 -2.803 1.00 0.00 C ATOM 280 NE1 TRP A 142 9.338 0.020 -3.869 1.00 0.00 N ATOM 281 CE2 TRP A 142 9.191 1.368 -4.065 1.00 0.00 C ATOM 282 CE3 TRP A 142 8.809 3.342 -2.727 1.00 0.00 C ATOM 283 CZ2 TRP A 142 9.221 2.115 -5.239 1.00 0.00 C ATOM 284 CZ3 TRP A 142 8.839 4.081 -3.893 1.00 0.00 C ATOM 285 CH2 TRP A 142 9.043 3.467 -5.135 1.00 0.00 C ATOM 0 H TRP A 142 9.478 -1.379 -0.107 1.00 0.00 H new ATOM 0 HA TRP A 142 10.935 1.122 0.140 1.00 0.00 H new ATOM 0 HB2 TRP A 142 7.961 0.492 -0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 142 8.661 2.097 -0.112 1.00 0.00 H new ATOM 0 HD1 TRP A 142 9.307 -1.231 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 142 9.500 -0.671 -4.601 1.00 0.00 H new ATOM 0 HE3 TRP A 142 8.649 3.824 -1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 142 9.379 1.644 -6.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 142 8.703 5.151 -3.846 1.00 0.00 H new ATOM 0 HH2 TRP A 142 9.060 4.073 -6.029 1.00 0.00 H new ATOM 296 N ASN A 143 9.626 -0.282 2.697 1.00 0.00 N ATOM 297 CA ASN A 143 9.409 -0.181 4.137 1.00 0.00 C ATOM 298 C ASN A 143 8.266 0.781 4.457 1.00 0.00 C ATOM 299 O ASN A 143 8.482 1.854 5.022 1.00 0.00 O ATOM 300 CB ASN A 143 10.696 0.272 4.835 1.00 0.00 C ATOM 301 CG ASN A 143 11.310 -0.825 5.683 1.00 0.00 C ATOM 302 OD1 ASN A 143 12.378 -1.348 5.365 1.00 0.00 O ATOM 303 ND2 ASN A 143 10.635 -1.180 6.770 1.00 0.00 N ATOM 0 H ASN A 143 9.604 -1.235 2.333 1.00 0.00 H new ATOM 0 HA ASN A 143 9.132 -1.168 4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 143 11.418 0.595 4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 143 10.481 1.136 5.464 1.00 0.00 H new ATOM 0 HD21 ASN A 143 10.998 -1.913 7.379 1.00 0.00 H new ATOM 0 HD22 ASN A 143 9.753 -0.720 6.996 1.00 0.00 H new ATOM 310 N LEU A 144 7.049 0.387 4.098 1.00 0.00 N ATOM 311 CA LEU A 144 5.873 1.213 4.356 1.00 0.00 C ATOM 312 C LEU A 144 4.853 0.450 5.194 1.00 0.00 C ATOM 313 O LEU A 144 4.803 -0.780 5.162 1.00 0.00 O ATOM 314 CB LEU A 144 5.232 1.667 3.041 1.00 0.00 C ATOM 315 CG LEU A 144 6.112 2.549 2.155 1.00 0.00 C ATOM 316 CD1 LEU A 144 5.454 2.758 0.800 1.00 0.00 C ATOM 317 CD2 LEU A 144 6.381 3.885 2.831 1.00 0.00 C ATOM 0 H LEU A 144 6.850 -0.497 3.629 1.00 0.00 H new ATOM 0 HA LEU A 144 6.196 2.094 4.912 1.00 0.00 H new ATOM 0 HB2 LEU A 144 4.943 0.783 2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 144 4.316 2.211 3.271 1.00 0.00 H new ATOM 0 HG LEU A 144 7.067 2.045 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 144 6.091 3.388 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 144 5.311 1.794 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 144 4.487 3.243 0.936 1.00 0.00 H new ATOM 0 HD21 LEU A 144 7.009 4.499 2.186 1.00 0.00 H new ATOM 0 HD22 LEU A 144 5.436 4.398 3.013 1.00 0.00 H new ATOM 0 HD23 LEU A 144 6.891 3.717 3.780 1.00 0.00 H new ATOM 329 N ASP A 145 4.040 1.185 5.944 1.00 0.00 N ATOM 330 CA ASP A 145 3.021 0.574 6.790 1.00 0.00 C ATOM 331 C ASP A 145 1.647 0.672 6.135 1.00 0.00 C ATOM 332 O ASP A 145 1.096 1.763 5.987 1.00 0.00 O ATOM 333 CB ASP A 145 2.996 1.246 8.163 1.00 0.00 C ATOM 334 CG ASP A 145 2.708 0.265 9.282 1.00 0.00 C ATOM 335 OD1 ASP A 145 3.237 0.463 10.396 1.00 0.00 O ATOM 336 OD2 ASP A 145 1.952 -0.701 9.045 1.00 0.00 O ATOM 0 H ASP A 145 4.066 2.204 5.984 1.00 0.00 H new ATOM 0 HA ASP A 145 3.270 -0.479 6.917 1.00 0.00 H new ATOM 0 HB2 ASP A 145 3.956 1.729 8.345 1.00 0.00 H new ATOM 0 HB3 ASP A 145 2.239 2.030 8.167 1.00 0.00 H new ATOM 341 N ALA A 146 1.100 -0.474 5.742 1.00 0.00 N ATOM 342 CA ALA A 146 -0.209 -0.513 5.099 1.00 0.00 C ATOM 343 C ALA A 146 -1.278 0.117 5.983 1.00 0.00 C ATOM 344 O ALA A 146 -2.123 0.877 5.511 1.00 0.00 O ATOM 345 CB ALA A 146 -0.585 -1.946 4.757 1.00 0.00 C ATOM 0 H ALA A 146 1.542 -1.386 5.857 1.00 0.00 H new ATOM 0 HA ALA A 146 -0.149 0.068 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 146 -1.564 -1.961 4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 146 0.158 -2.365 4.078 1.00 0.00 H new ATOM 0 HB3 ALA A 146 -0.619 -2.541 5.670 1.00 0.00 H new ATOM 351 N SER A 147 -1.231 -0.202 7.271 1.00 0.00 N ATOM 352 CA SER A 147 -2.193 0.330 8.230 1.00 0.00 C ATOM 353 C SER A 147 -2.103 1.850 8.303 1.00 0.00 C ATOM 354 O SER A 147 -3.108 2.535 8.493 1.00 0.00 O ATOM 355 CB SER A 147 -1.954 -0.274 9.614 1.00 0.00 C ATOM 356 OG SER A 147 -0.572 -0.295 9.930 1.00 0.00 O ATOM 0 H SER A 147 -0.535 -0.828 7.677 1.00 0.00 H new ATOM 0 HA SER A 147 -3.193 0.059 7.892 1.00 0.00 H new ATOM 0 HB2 SER A 147 -2.493 0.304 10.365 1.00 0.00 H new ATOM 0 HB3 SER A 147 -2.353 -1.288 9.646 1.00 0.00 H new ATOM 0 HG SER A 147 -0.446 -0.684 10.820 1.00 0.00 H new ATOM 362 N ALA A 148 -0.891 2.372 8.149 1.00 0.00 N ATOM 363 CA ALA A 148 -0.667 3.811 8.195 1.00 0.00 C ATOM 364 C ALA A 148 -1.131 4.490 6.910 1.00 0.00 C ATOM 365 O ALA A 148 -1.288 5.710 6.866 1.00 0.00 O ATOM 366 CB ALA A 148 0.805 4.106 8.446 1.00 0.00 C ATOM 0 H ALA A 148 -0.049 1.819 7.991 1.00 0.00 H new ATOM 0 HA ALA A 148 -1.257 4.215 9.017 1.00 0.00 H new ATOM 0 HB1 ALA A 148 0.960 5.185 8.478 1.00 0.00 H new ATOM 0 HB2 ALA A 148 1.107 3.668 9.397 1.00 0.00 H new ATOM 0 HB3 ALA A 148 1.404 3.677 7.643 1.00 0.00 H new ATOM 372 N ILE A 149 -1.349 3.697 5.863 1.00 0.00 N ATOM 373 CA ILE A 149 -1.794 4.232 4.583 1.00 0.00 C ATOM 374 C ILE A 149 -3.258 3.894 4.325 1.00 0.00 C ATOM 375 O ILE A 149 -3.667 2.738 4.436 1.00 0.00 O ATOM 376 CB ILE A 149 -0.940 3.692 3.419 1.00 0.00 C ATOM 377 CG1 ILE A 149 0.550 3.809 3.747 1.00 0.00 C ATOM 378 CG2 ILE A 149 -1.261 4.441 2.135 1.00 0.00 C ATOM 379 CD1 ILE A 149 1.418 2.844 2.969 1.00 0.00 C ATOM 0 H ILE A 149 -1.224 2.685 5.878 1.00 0.00 H new ATOM 0 HA ILE A 149 -1.678 5.314 4.636 1.00 0.00 H new ATOM 0 HB ILE A 149 -1.179 2.638 3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 149 0.880 4.828 3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 149 0.694 3.635 4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 149 -0.650 4.048 1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 149 -2.316 4.311 1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 149 -1.048 5.501 2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 149 2.461 2.983 3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 149 1.115 1.821 3.192 1.00 0.00 H new ATOM 0 HD13 ILE A 149 1.304 3.032 1.901 1.00 0.00 H new ATOM 495 N LEU A 158 -4.835 -0.955 -0.154 1.00 0.00 N ATOM 496 CA LEU A 158 -4.382 0.179 -0.951 1.00 0.00 C ATOM 497 C LEU A 158 -3.773 -0.299 -2.264 1.00 0.00 C ATOM 498 O LEU A 158 -3.040 -1.288 -2.298 1.00 0.00 O ATOM 499 CB LEU A 158 -3.383 1.038 -0.155 1.00 0.00 C ATOM 500 CG LEU A 158 -1.894 0.775 -0.419 1.00 0.00 C ATOM 501 CD1 LEU A 158 -1.091 2.055 -0.255 1.00 0.00 C ATOM 502 CD2 LEU A 158 -1.372 -0.301 0.518 1.00 0.00 C ATOM 0 HA LEU A 158 -5.244 0.802 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 158 -3.588 2.087 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 158 -3.573 0.887 0.908 1.00 0.00 H new ATOM 0 HG LEU A 158 -1.782 0.426 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 158 -0.037 1.851 -0.446 1.00 0.00 H new ATOM 0 HD12 LEU A 158 -1.449 2.803 -0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 158 -1.209 2.431 0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 158 -0.315 -0.476 0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 158 -1.497 0.024 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 158 -1.929 -1.224 0.358 1.00 0.00 H new ATOM 514 N THR A 159 -4.087 0.404 -3.343 1.00 0.00 N ATOM 515 CA THR A 159 -3.577 0.049 -4.661 1.00 0.00 C ATOM 516 C THR A 159 -2.299 0.816 -4.972 1.00 0.00 C ATOM 517 O THR A 159 -1.860 1.653 -4.183 1.00 0.00 O ATOM 518 CB THR A 159 -4.634 0.329 -5.728 1.00 0.00 C ATOM 519 OG1 THR A 159 -4.637 1.699 -6.090 1.00 0.00 O ATOM 520 CG2 THR A 159 -6.034 -0.031 -5.282 1.00 0.00 C ATOM 0 H THR A 159 -4.693 1.224 -3.332 1.00 0.00 H new ATOM 0 HA THR A 159 -3.345 -1.016 -4.663 1.00 0.00 H new ATOM 0 HB THR A 159 -4.363 -0.299 -6.577 1.00 0.00 H new ATOM 0 HG1 THR A 159 -5.320 1.855 -6.775 1.00 0.00 H new ATOM 0 HG21 THR A 159 -6.739 0.191 -6.083 1.00 0.00 H new ATOM 0 HG22 THR A 159 -6.078 -1.094 -5.044 1.00 0.00 H new ATOM 0 HG23 THR A 159 -6.295 0.550 -4.398 1.00 0.00 H new ATOM 528 N ARG A 160 -1.707 0.527 -6.127 1.00 0.00 N ATOM 529 CA ARG A 160 -0.474 1.187 -6.538 1.00 0.00 C ATOM 530 C ARG A 160 -0.652 2.701 -6.564 1.00 0.00 C ATOM 531 O ARG A 160 0.307 3.451 -6.378 1.00 0.00 O ATOM 532 CB ARG A 160 -0.043 0.688 -7.919 1.00 0.00 C ATOM 533 CG ARG A 160 1.441 0.375 -8.014 1.00 0.00 C ATOM 534 CD ARG A 160 1.793 -0.260 -9.350 1.00 0.00 C ATOM 535 NE ARG A 160 3.221 -0.542 -9.462 1.00 0.00 N ATOM 536 CZ ARG A 160 3.843 -1.505 -8.784 1.00 0.00 C ATOM 537 NH1 ARG A 160 3.164 -2.283 -7.950 1.00 0.00 N ATOM 538 NH2 ARG A 160 5.145 -1.692 -8.943 1.00 0.00 N ATOM 0 H ARG A 160 -2.061 -0.159 -6.794 1.00 0.00 H new ATOM 0 HA ARG A 160 0.302 0.943 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 160 -0.612 -0.208 -8.167 1.00 0.00 H new ATOM 0 HB3 ARG A 160 -0.296 1.442 -8.664 1.00 0.00 H new ATOM 0 HG2 ARG A 160 2.016 1.292 -7.883 1.00 0.00 H new ATOM 0 HG3 ARG A 160 1.724 -0.298 -7.204 1.00 0.00 H new ATOM 0 HD2 ARG A 160 1.230 -1.186 -9.471 1.00 0.00 H new ATOM 0 HD3 ARG A 160 1.490 0.405 -10.159 1.00 0.00 H new ATOM 0 HE ARG A 160 3.775 0.032 -10.097 1.00 0.00 H new ATOM 0 HH11 ARG A 160 2.161 -2.145 -7.826 1.00 0.00 H new ATOM 0 HH12 ARG A 160 3.645 -3.019 -7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 160 5.671 -1.098 -9.585 1.00 0.00 H new ATOM 0 HH22 ARG A 160 5.621 -2.429 -8.424 1.00 0.00 H new ATOM 552 N GLU A 161 -1.884 3.145 -6.785 1.00 0.00 N ATOM 553 CA GLU A 161 -2.183 4.570 -6.822 1.00 0.00 C ATOM 554 C GLU A 161 -2.166 5.159 -5.415 1.00 0.00 C ATOM 555 O GLU A 161 -1.762 6.305 -5.212 1.00 0.00 O ATOM 556 CB GLU A 161 -3.542 4.814 -7.480 1.00 0.00 C ATOM 557 CG GLU A 161 -3.544 5.975 -8.462 1.00 0.00 C ATOM 558 CD GLU A 161 -4.226 7.209 -7.905 1.00 0.00 C ATOM 559 OE1 GLU A 161 -5.273 7.061 -7.241 1.00 0.00 O ATOM 560 OE2 GLU A 161 -3.712 8.325 -8.134 1.00 0.00 O ATOM 0 H GLU A 161 -2.690 2.539 -6.941 1.00 0.00 H new ATOM 0 HA GLU A 161 -1.414 5.065 -7.414 1.00 0.00 H new ATOM 0 HB2 GLU A 161 -3.852 3.908 -8.001 1.00 0.00 H new ATOM 0 HB3 GLU A 161 -4.283 5.005 -6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 161 -2.516 6.222 -8.729 1.00 0.00 H new ATOM 0 HG3 GLU A 161 -4.047 5.669 -9.379 1.00 0.00 H new ATOM 567 N ASP A 162 -2.596 4.362 -4.442 1.00 0.00 N ATOM 568 CA ASP A 162 -2.619 4.803 -3.055 1.00 0.00 C ATOM 569 C ASP A 162 -1.203 4.867 -2.500 1.00 0.00 C ATOM 570 O ASP A 162 -0.855 5.779 -1.747 1.00 0.00 O ATOM 571 CB ASP A 162 -3.472 3.855 -2.210 1.00 0.00 C ATOM 572 CG ASP A 162 -4.950 3.968 -2.527 1.00 0.00 C ATOM 573 OD1 ASP A 162 -5.434 5.106 -2.703 1.00 0.00 O ATOM 574 OD2 ASP A 162 -5.624 2.919 -2.599 1.00 0.00 O ATOM 0 H ASP A 162 -2.932 3.410 -4.589 1.00 0.00 H new ATOM 0 HA ASP A 162 -3.059 5.800 -3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 162 -3.145 2.829 -2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 162 -3.312 4.071 -1.154 1.00 0.00 H new ATOM 579 N VAL A 163 -0.387 3.895 -2.890 1.00 0.00 N ATOM 580 CA VAL A 163 0.998 3.841 -2.440 1.00 0.00 C ATOM 581 C VAL A 163 1.808 4.951 -3.095 1.00 0.00 C ATOM 582 O VAL A 163 2.546 5.665 -2.422 1.00 0.00 O ATOM 583 CB VAL A 163 1.676 2.478 -2.735 1.00 0.00 C ATOM 584 CG1 VAL A 163 2.452 1.995 -1.522 1.00 0.00 C ATOM 585 CG2 VAL A 163 0.665 1.429 -3.160 1.00 0.00 C ATOM 0 H VAL A 163 -0.659 3.136 -3.515 1.00 0.00 H new ATOM 0 HA VAL A 163 0.976 3.972 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 163 2.368 2.630 -3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 163 2.921 1.037 -1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 163 3.221 2.725 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 163 1.772 1.876 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 163 1.178 0.488 -3.358 1.00 0.00 H new ATOM 0 HG22 VAL A 163 -0.065 1.284 -2.364 1.00 0.00 H new ATOM 0 HG23 VAL A 163 0.155 1.761 -4.064 1.00 0.00 H new ATOM 595 N GLU A 164 1.656 5.109 -4.411 1.00 0.00 N ATOM 596 CA GLU A 164 2.374 6.153 -5.130 1.00 0.00 C ATOM 597 C GLU A 164 2.015 7.517 -4.557 1.00 0.00 C ATOM 598 O GLU A 164 2.881 8.372 -4.367 1.00 0.00 O ATOM 599 CB GLU A 164 2.055 6.102 -6.627 1.00 0.00 C ATOM 600 CG GLU A 164 0.626 6.491 -6.956 1.00 0.00 C ATOM 601 CD GLU A 164 0.344 6.475 -8.447 1.00 0.00 C ATOM 602 OE1 GLU A 164 0.430 5.387 -9.055 1.00 0.00 O ATOM 603 OE2 GLU A 164 0.035 7.549 -9.004 1.00 0.00 O ATOM 0 H GLU A 164 1.048 4.532 -4.992 1.00 0.00 H new ATOM 0 HA GLU A 164 3.444 5.986 -5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 164 2.736 6.768 -7.158 1.00 0.00 H new ATOM 0 HB3 GLU A 164 2.243 5.094 -6.996 1.00 0.00 H new ATOM 0 HG2 GLU A 164 -0.058 5.807 -6.454 1.00 0.00 H new ATOM 0 HG3 GLU A 164 0.425 7.488 -6.563 1.00 0.00 H new ATOM 610 N LYS A 165 0.733 7.703 -4.261 1.00 0.00 N ATOM 611 CA LYS A 165 0.260 8.951 -3.681 1.00 0.00 C ATOM 612 C LYS A 165 0.936 9.182 -2.336 1.00 0.00 C ATOM 613 O LYS A 165 1.367 10.290 -2.022 1.00 0.00 O ATOM 614 CB LYS A 165 -1.260 8.920 -3.510 1.00 0.00 C ATOM 615 CG LYS A 165 -2.018 9.487 -4.698 1.00 0.00 C ATOM 616 CD LYS A 165 -2.456 10.923 -4.449 1.00 0.00 C ATOM 617 CE LYS A 165 -2.253 11.789 -5.681 1.00 0.00 C ATOM 618 NZ LYS A 165 -2.994 11.260 -6.859 1.00 0.00 N ATOM 0 H LYS A 165 0.005 7.005 -4.414 1.00 0.00 H new ATOM 0 HA LYS A 165 0.513 9.770 -4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 165 -1.578 7.890 -3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 165 -1.528 9.483 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 165 -1.387 9.447 -5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 165 -2.893 8.869 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 165 -3.507 10.939 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 165 -1.890 11.337 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 165 -2.585 12.805 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 165 -1.190 11.844 -5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 165 -2.956 11.954 -7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 165 -2.559 10.369 -7.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 165 -3.986 11.088 -6.597 1.00 0.00 H new ATOM 632 N HIS A 166 1.036 8.110 -1.557 1.00 0.00 N ATOM 633 CA HIS A 166 1.676 8.166 -0.249 1.00 0.00 C ATOM 634 C HIS A 166 3.187 8.300 -0.409 1.00 0.00 C ATOM 635 O HIS A 166 3.857 8.944 0.400 1.00 0.00 O ATOM 636 CB HIS A 166 1.352 6.904 0.551 1.00 0.00 C ATOM 637 CG HIS A 166 1.930 6.907 1.932 1.00 0.00 C ATOM 638 ND1 HIS A 166 1.170 7.096 3.067 1.00 0.00 N ATOM 639 CD2 HIS A 166 3.204 6.739 2.358 1.00 0.00 C ATOM 640 CE1 HIS A 166 1.953 7.044 4.132 1.00 0.00 C ATOM 641 NE2 HIS A 166 3.190 6.829 3.728 1.00 0.00 N ATOM 0 H HIS A 166 0.680 7.188 -1.811 1.00 0.00 H new ATOM 0 HA HIS A 166 1.296 9.035 0.288 1.00 0.00 H new ATOM 0 HB2 HIS A 166 0.270 6.795 0.619 1.00 0.00 H new ATOM 0 HB3 HIS A 166 1.727 6.035 0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 166 4.070 6.566 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 166 1.634 7.158 5.157 1.00 0.00 H new ATOM 0 HE2 HIS A 166 4.005 6.743 4.335 1.00 0.00 H new ATOM 650 N LEU A 167 3.711 7.680 -1.461 1.00 0.00 N ATOM 651 CA LEU A 167 5.138 7.713 -1.750 1.00 0.00 C ATOM 652 C LEU A 167 5.609 9.138 -2.014 1.00 0.00 C ATOM 653 O LEU A 167 6.711 9.523 -1.623 1.00 0.00 O ATOM 654 CB LEU A 167 5.446 6.826 -2.961 1.00 0.00 C ATOM 655 CG LEU A 167 5.523 5.325 -2.669 1.00 0.00 C ATOM 656 CD1 LEU A 167 5.906 4.557 -3.924 1.00 0.00 C ATOM 657 CD2 LEU A 167 6.517 5.052 -1.552 1.00 0.00 C ATOM 0 H LEU A 167 3.162 7.144 -2.133 1.00 0.00 H new ATOM 0 HA LEU A 167 5.673 7.333 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 167 4.680 6.993 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 167 6.395 7.145 -3.392 1.00 0.00 H new ATOM 0 HG LEU A 167 4.539 4.985 -2.346 1.00 0.00 H new ATOM 0 HD11 LEU A 167 5.956 3.492 -3.698 1.00 0.00 H new ATOM 0 HD12 LEU A 167 5.158 4.729 -4.698 1.00 0.00 H new ATOM 0 HD13 LEU A 167 6.879 4.899 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 167 6.560 3.980 -1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 167 7.504 5.406 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 167 6.201 5.573 -0.648 1.00 0.00 H new ATOM 669 N ALA A 168 4.764 9.918 -2.679 1.00 0.00 N ATOM 670 CA ALA A 168 5.089 11.302 -2.995 1.00 0.00 C ATOM 671 C ALA A 168 4.933 12.194 -1.769 1.00 0.00 C ATOM 672 O ALA A 168 5.667 13.168 -1.599 1.00 0.00 O ATOM 673 CB ALA A 168 4.209 11.804 -4.131 1.00 0.00 C ATOM 0 H ALA A 168 3.848 9.614 -3.010 1.00 0.00 H new ATOM 0 HA ALA A 168 6.131 11.343 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 168 4.462 12.840 -4.357 1.00 0.00 H new ATOM 0 HB2 ALA A 168 4.372 11.189 -5.016 1.00 0.00 H new ATOM 0 HB3 ALA A 168 3.162 11.743 -3.834 1.00 0.00 H new