USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 321 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 13 THR OG1 : rot -160:sc=-0.00993 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.142 USER MOD Single : A 21 LYS NZ :NH3+ 174:sc= -1.09 (180deg=-1.1) USER MOD Single : A 23 ASN :FLIP amide:sc= -8.81! C(o=-9.8!,f=-8.8!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 96:sc= 1.07 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS :FLIP no HD1:sc= -0.185 F(o=-3!,f=-0.18) USER MOD Single : A 41 GLN :FLIP amide:sc= -1.51 F(o=-2.3!,f=-1.5) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -7.796 -1.136 -3.791 1.00 0.00 N ATOM 122 CA PRO A 8 -6.455 -1.742 -3.551 1.00 0.00 C ATOM 123 C PRO A 8 -5.970 -2.536 -4.761 1.00 0.00 C ATOM 124 O PRO A 8 -6.749 -3.219 -5.423 1.00 0.00 O ATOM 125 CB PRO A 8 -6.671 -2.655 -2.323 1.00 0.00 C ATOM 126 CG PRO A 8 -8.152 -2.841 -2.220 1.00 0.00 C ATOM 127 CD PRO A 8 -8.773 -1.568 -2.775 1.00 0.00 C ATOM 0 HA PRO A 8 -5.685 -0.990 -3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.163 -3.611 -2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.269 -2.198 -1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.476 -3.713 -2.788 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.454 -3.004 -1.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.754 -1.755 -3.212 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.909 -0.814 -2.000 1.00 0.00 H new ATOM 135 N LEU A 9 -4.671 -2.427 -5.046 1.00 0.00 N ATOM 136 CA LEU A 9 -4.077 -3.137 -6.193 1.00 0.00 C ATOM 137 C LEU A 9 -2.957 -4.061 -5.729 1.00 0.00 C ATOM 138 O LEU A 9 -1.959 -3.603 -5.177 1.00 0.00 O ATOM 139 CB LEU A 9 -3.508 -2.115 -7.197 1.00 0.00 C ATOM 140 CG LEU A 9 -3.389 -2.751 -8.597 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.927 -1.690 -9.596 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.379 -3.912 -8.578 1.00 0.00 C ATOM 0 H LEU A 9 -4.013 -1.863 -4.509 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.854 -3.734 -6.671 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.155 -1.239 -7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.529 -1.771 -6.862 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.364 -3.140 -8.892 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.842 -2.136 -10.587 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.653 -0.877 -9.625 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.957 -1.299 -9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.308 -4.349 -9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.401 -3.538 -8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.712 -4.672 -7.871 1.00 0.00 H new ATOM 154 N LEU A 10 -3.115 -5.360 -5.986 1.00 0.00 N ATOM 155 CA LEU A 10 -2.098 -6.345 -5.612 1.00 0.00 C ATOM 156 C LEU A 10 -1.143 -6.550 -6.782 1.00 0.00 C ATOM 157 O LEU A 10 -1.567 -6.836 -7.901 1.00 0.00 O ATOM 158 CB LEU A 10 -2.772 -7.668 -5.228 1.00 0.00 C ATOM 159 CG LEU A 10 -1.761 -8.610 -4.551 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.523 -9.723 -3.825 1.00 0.00 C ATOM 161 CD2 LEU A 10 -0.795 -9.218 -5.586 1.00 0.00 C ATOM 0 H LEU A 10 -3.934 -5.754 -6.450 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.533 -5.984 -4.752 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.607 -7.476 -4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.184 -8.145 -6.117 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.169 -8.039 -3.836 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.813 -10.395 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.177 -9.284 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.122 -10.283 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.091 -9.880 -5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.362 -9.786 -6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.248 -8.419 -6.086 1.00 0.00 H new ATOM 173 N ILE A 11 0.158 -6.376 -6.518 1.00 0.00 N ATOM 174 CA ILE A 11 1.176 -6.523 -7.559 1.00 0.00 C ATOM 175 C ILE A 11 1.890 -7.864 -7.428 1.00 0.00 C ATOM 176 O ILE A 11 2.049 -8.591 -8.408 1.00 0.00 O ATOM 177 CB ILE A 11 2.190 -5.365 -7.452 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.407 -4.995 -5.982 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.664 -4.130 -8.184 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.567 -3.990 -5.842 1.00 0.00 C ATOM 0 H ILE A 11 0.526 -6.135 -5.598 1.00 0.00 H new ATOM 0 HA ILE A 11 0.692 -6.491 -8.535 1.00 0.00 H new ATOM 0 HB ILE A 11 3.128 -5.691 -7.901 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.494 -4.564 -5.571 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.625 -5.893 -5.404 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.390 -3.321 -8.100 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.507 -4.370 -9.236 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.719 -3.818 -7.739 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.706 -3.739 -4.790 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.482 -4.434 -6.233 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.334 -3.085 -6.403 1.00 0.00 H new ATOM 192 N GLY A 12 2.317 -8.182 -6.214 1.00 0.00 N ATOM 193 CA GLY A 12 3.007 -9.433 -5.966 1.00 0.00 C ATOM 194 C GLY A 12 3.127 -9.706 -4.477 1.00 0.00 C ATOM 195 O GLY A 12 2.184 -9.494 -3.711 1.00 0.00 O ATOM 0 H GLY A 12 2.197 -7.592 -5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.469 -10.250 -6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.000 -9.399 -6.414 1.00 0.00 H new ATOM 199 N THR A 13 4.297 -10.186 -4.079 1.00 0.00 N ATOM 200 CA THR A 13 4.570 -10.507 -2.679 1.00 0.00 C ATOM 201 C THR A 13 5.906 -9.931 -2.243 1.00 0.00 C ATOM 202 O THR A 13 6.773 -9.641 -3.068 1.00 0.00 O ATOM 203 CB THR A 13 4.585 -12.027 -2.488 1.00 0.00 C ATOM 204 OG1 THR A 13 5.510 -12.609 -3.393 1.00 0.00 O ATOM 205 CG2 THR A 13 3.189 -12.593 -2.745 1.00 0.00 C ATOM 0 H THR A 13 5.080 -10.364 -4.709 1.00 0.00 H new ATOM 0 HA THR A 13 3.783 -10.066 -2.067 1.00 0.00 H new ATOM 0 HB THR A 13 4.883 -12.259 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.304 -13.560 -3.505 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.204 -13.674 -2.608 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.482 -12.148 -2.045 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.884 -12.361 -3.765 1.00 0.00 H new ATOM 213 N CYS A 14 6.070 -9.773 -0.934 1.00 0.00 N ATOM 214 CA CYS A 14 7.312 -9.233 -0.391 1.00 0.00 C ATOM 215 C CYS A 14 8.499 -10.075 -0.860 1.00 0.00 C ATOM 216 O CYS A 14 9.651 -9.736 -0.591 1.00 0.00 O ATOM 217 CB CYS A 14 7.246 -9.211 1.152 1.00 0.00 C ATOM 218 SG CYS A 14 6.905 -7.526 1.732 1.00 0.00 S ATOM 0 H CYS A 14 5.366 -10.009 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 14 7.444 -8.213 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.468 -9.889 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.188 -9.565 1.570 1.00 0.00 H new ATOM 223 N ILE A 15 8.213 -11.174 -1.551 1.00 0.00 N ATOM 224 CA ILE A 15 9.271 -12.044 -2.039 1.00 0.00 C ATOM 225 C ILE A 15 9.953 -11.433 -3.253 1.00 0.00 C ATOM 226 O ILE A 15 11.120 -11.714 -3.531 1.00 0.00 O ATOM 227 CB ILE A 15 8.701 -13.416 -2.386 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.083 -14.033 -1.130 1.00 0.00 C ATOM 229 CG2 ILE A 15 9.825 -14.316 -2.892 1.00 0.00 C ATOM 230 CD1 ILE A 15 7.258 -15.259 -1.517 1.00 0.00 C ATOM 0 H ILE A 15 7.268 -11.479 -1.782 1.00 0.00 H new ATOM 0 HA ILE A 15 10.016 -12.159 -1.251 1.00 0.00 H new ATOM 0 HB ILE A 15 7.939 -13.315 -3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.867 -14.316 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.452 -13.301 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.421 -15.297 -3.141 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.274 -13.872 -3.781 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.583 -14.422 -2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.818 -15.699 -0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.465 -14.962 -2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.902 -15.992 -2.002 1.00 0.00 H new ATOM 242 N GLU A 16 9.216 -10.596 -3.980 1.00 0.00 N ATOM 243 CA GLU A 16 9.745 -9.941 -5.176 1.00 0.00 C ATOM 244 C GLU A 16 9.598 -8.426 -5.052 1.00 0.00 C ATOM 245 O GLU A 16 10.384 -7.666 -5.623 1.00 0.00 O ATOM 246 CB GLU A 16 8.993 -10.450 -6.403 1.00 0.00 C ATOM 247 CG GLU A 16 7.488 -10.296 -6.192 1.00 0.00 C ATOM 248 CD GLU A 16 6.760 -10.519 -7.513 1.00 0.00 C ATOM 249 OE1 GLU A 16 7.133 -11.438 -8.223 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.844 -9.766 -7.798 1.00 0.00 O ATOM 0 H GLU A 16 8.249 -10.355 -3.762 1.00 0.00 H new ATOM 0 HA GLU A 16 10.804 -10.176 -5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.304 -9.894 -7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 16 9.239 -11.497 -6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.140 -11.013 -5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.265 -9.302 -5.806 1.00 0.00 H new ATOM 257 N PHE A 17 8.594 -7.990 -4.288 1.00 0.00 N ATOM 258 CA PHE A 17 8.345 -6.566 -4.066 1.00 0.00 C ATOM 259 C PHE A 17 8.375 -6.248 -2.570 1.00 0.00 C ATOM 260 O PHE A 17 7.326 -6.134 -1.933 1.00 0.00 O ATOM 261 CB PHE A 17 6.978 -6.186 -4.652 1.00 0.00 C ATOM 262 CG PHE A 17 7.079 -6.145 -6.164 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.935 -5.225 -6.782 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.339 -7.038 -6.944 1.00 0.00 C ATOM 265 CE1 PHE A 17 8.048 -5.194 -8.170 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.453 -7.010 -8.336 1.00 0.00 C ATOM 267 CZ PHE A 17 7.308 -6.086 -8.952 1.00 0.00 C ATOM 0 H PHE A 17 7.937 -8.608 -3.811 1.00 0.00 H new ATOM 0 HA PHE A 17 9.126 -5.989 -4.561 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.223 -6.910 -4.345 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.662 -5.215 -4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.510 -4.537 -6.180 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.679 -7.750 -6.471 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.707 -4.481 -8.642 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.882 -7.701 -8.938 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.395 -6.063 -10.028 1.00 0.00 H new ATOM 277 N PRO A 18 9.551 -6.097 -2.002 1.00 0.00 N ATOM 278 CA PRO A 18 9.714 -5.778 -0.551 1.00 0.00 C ATOM 279 C PRO A 18 8.898 -4.551 -0.163 1.00 0.00 C ATOM 280 O PRO A 18 8.244 -3.964 -1.000 1.00 0.00 O ATOM 281 CB PRO A 18 11.218 -5.511 -0.389 1.00 0.00 C ATOM 282 CG PRO A 18 11.869 -6.209 -1.538 1.00 0.00 C ATOM 283 CD PRO A 18 10.848 -6.217 -2.682 1.00 0.00 C ATOM 0 HA PRO A 18 9.362 -6.584 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.432 -4.442 -0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.585 -5.894 0.563 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.782 -5.694 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.152 -7.225 -1.264 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.015 -5.390 -3.372 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.909 -7.136 -3.265 1.00 0.00 H new ATOM 291 N THR A 19 8.946 -4.172 1.100 1.00 0.00 N ATOM 292 CA THR A 19 8.193 -3.011 1.561 1.00 0.00 C ATOM 293 C THR A 19 8.496 -1.768 0.732 1.00 0.00 C ATOM 294 O THR A 19 7.612 -1.193 0.108 1.00 0.00 O ATOM 295 CB THR A 19 8.548 -2.733 3.015 1.00 0.00 C ATOM 296 OG1 THR A 19 9.961 -2.673 3.150 1.00 0.00 O ATOM 297 CG2 THR A 19 7.997 -3.858 3.882 1.00 0.00 C ATOM 0 H THR A 19 9.491 -4.643 1.822 1.00 0.00 H new ATOM 0 HA THR A 19 7.132 -3.237 1.454 1.00 0.00 H new ATOM 0 HB THR A 19 8.116 -1.783 3.330 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.193 -2.492 4.085 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.246 -3.668 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.914 -3.906 3.770 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.436 -4.806 3.571 1.00 0.00 H new ATOM 305 N GLU A 20 9.752 -1.354 0.749 1.00 0.00 N ATOM 306 CA GLU A 20 10.175 -0.164 0.019 1.00 0.00 C ATOM 307 C GLU A 20 9.567 -0.125 -1.385 1.00 0.00 C ATOM 308 O GLU A 20 8.848 0.811 -1.729 1.00 0.00 O ATOM 309 CB GLU A 20 11.711 -0.124 -0.067 1.00 0.00 C ATOM 310 CG GLU A 20 12.260 -1.519 -0.396 1.00 0.00 C ATOM 311 CD GLU A 20 13.764 -1.561 -0.146 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.153 -1.465 1.006 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.504 -1.693 -1.106 1.00 0.00 O ATOM 0 H GLU A 20 10.500 -1.823 1.260 1.00 0.00 H new ATOM 0 HA GLU A 20 9.819 0.712 0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.021 0.587 -0.833 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.126 0.225 0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.760 -2.269 0.217 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.049 -1.766 -1.437 1.00 0.00 H new ATOM 320 N LYS A 21 9.858 -1.144 -2.183 1.00 0.00 N ATOM 321 CA LYS A 21 9.336 -1.219 -3.543 1.00 0.00 C ATOM 322 C LYS A 21 7.832 -1.344 -3.546 1.00 0.00 C ATOM 323 O LYS A 21 7.141 -0.682 -4.313 1.00 0.00 O ATOM 324 CB LYS A 21 9.948 -2.435 -4.259 1.00 0.00 C ATOM 325 CG LYS A 21 11.303 -2.049 -4.867 1.00 0.00 C ATOM 326 CD LYS A 21 12.234 -3.266 -4.961 1.00 0.00 C ATOM 327 CE LYS A 21 12.962 -3.476 -3.626 1.00 0.00 C ATOM 328 NZ LYS A 21 13.820 -4.695 -3.722 1.00 0.00 N ATOM 0 H LYS A 21 10.451 -1.929 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 21 9.605 -0.300 -4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.075 -3.257 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.274 -2.786 -5.041 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.152 -1.625 -5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.771 -1.275 -4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.658 -4.156 -5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.960 -3.118 -5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.573 -2.604 -3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.240 -3.588 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.392 -4.786 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.218 -5.536 -3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.448 -4.613 -4.547 1.00 0.00 H new ATOM 342 N CYS A 22 7.337 -2.220 -2.710 1.00 0.00 N ATOM 343 CA CYS A 22 5.919 -2.457 -2.640 1.00 0.00 C ATOM 344 C CYS A 22 5.143 -1.146 -2.631 1.00 0.00 C ATOM 345 O CYS A 22 4.333 -0.885 -3.520 1.00 0.00 O ATOM 346 CB CYS A 22 5.602 -3.257 -1.384 1.00 0.00 C ATOM 347 SG CYS A 22 3.809 -3.457 -1.213 1.00 0.00 S ATOM 0 H CYS A 22 7.896 -2.781 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 22 5.617 -3.021 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.082 -4.234 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.005 -2.749 -0.508 1.00 0.00 H new ATOM 352 N ASN A 23 5.398 -0.324 -1.618 1.00 0.00 N ATOM 353 CA ASN A 23 4.718 0.957 -1.505 1.00 0.00 C ATOM 354 C ASN A 23 5.115 1.874 -2.651 1.00 0.00 C ATOM 355 O ASN A 23 4.265 2.366 -3.375 1.00 0.00 O ATOM 356 CB ASN A 23 5.067 1.620 -0.171 1.00 0.00 C ATOM 357 CG ASN A 23 6.561 1.873 -0.105 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.049 2.936 -0.665 1.00 0.00 O flip ATOM 359 ND2 ASN A 23 7.302 1.086 0.481 1.00 0.00 N flip ATOM 0 H ASN A 23 6.064 -0.521 -0.871 1.00 0.00 H new ATOM 0 HA ASN A 23 3.643 0.782 -1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.524 2.559 -0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.759 0.980 0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.914 0.251 0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.305 1.268 0.528 1.00 0.00 H new ATOM 366 N LYS A 24 6.410 2.093 -2.824 1.00 0.00 N ATOM 367 CA LYS A 24 6.881 2.966 -3.893 1.00 0.00 C ATOM 368 C LYS A 24 6.151 2.662 -5.192 1.00 0.00 C ATOM 369 O LYS A 24 5.720 3.569 -5.893 1.00 0.00 O ATOM 370 CB LYS A 24 8.390 2.782 -4.093 1.00 0.00 C ATOM 371 CG LYS A 24 9.170 3.707 -3.157 1.00 0.00 C ATOM 372 CD LYS A 24 10.670 3.452 -3.315 1.00 0.00 C ATOM 373 CE LYS A 24 11.443 4.402 -2.400 1.00 0.00 C ATOM 374 NZ LYS A 24 12.907 4.163 -2.553 1.00 0.00 N ATOM 0 H LYS A 24 7.146 1.685 -2.247 1.00 0.00 H new ATOM 0 HA LYS A 24 6.677 3.999 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.665 1.745 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.654 2.995 -5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.942 4.748 -3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.868 3.534 -2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.903 2.417 -3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.969 3.604 -4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.205 5.436 -2.649 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.145 4.247 -1.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.431 4.810 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.127 3.180 -2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.185 4.332 -3.541 1.00 0.00 H new ATOM 388 N THR A 25 6.009 1.388 -5.500 1.00 0.00 N ATOM 389 CA THR A 25 5.327 0.991 -6.713 1.00 0.00 C ATOM 390 C THR A 25 3.873 1.428 -6.659 1.00 0.00 C ATOM 391 O THR A 25 3.306 1.878 -7.654 1.00 0.00 O ATOM 392 CB THR A 25 5.414 -0.524 -6.900 1.00 0.00 C ATOM 393 OG1 THR A 25 6.761 -0.944 -6.727 1.00 0.00 O ATOM 394 CG2 THR A 25 4.935 -0.905 -8.300 1.00 0.00 C ATOM 0 H THR A 25 6.355 0.616 -4.931 1.00 0.00 H new ATOM 0 HA THR A 25 5.811 1.475 -7.561 1.00 0.00 H new ATOM 0 HB THR A 25 4.780 -1.014 -6.161 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.891 -1.254 -5.806 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.000 -1.986 -8.425 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.901 -0.586 -8.430 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.562 -0.415 -9.045 1.00 0.00 H new ATOM 402 N CYS A 26 3.277 1.288 -5.484 1.00 0.00 N ATOM 403 CA CYS A 26 1.884 1.667 -5.299 1.00 0.00 C ATOM 404 C CYS A 26 1.703 3.175 -5.442 1.00 0.00 C ATOM 405 O CYS A 26 0.662 3.647 -5.889 1.00 0.00 O ATOM 406 CB CYS A 26 1.411 1.224 -3.920 1.00 0.00 C ATOM 407 SG CYS A 26 1.106 -0.557 -3.914 1.00 0.00 S ATOM 0 H CYS A 26 3.732 0.917 -4.650 1.00 0.00 H new ATOM 0 HA CYS A 26 1.290 1.175 -6.069 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.162 1.475 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.500 1.758 -3.650 1.00 0.00 H new ATOM 412 N ILE A 27 2.725 3.920 -5.065 1.00 0.00 N ATOM 413 CA ILE A 27 2.682 5.371 -5.151 1.00 0.00 C ATOM 414 C ILE A 27 2.565 5.804 -6.596 1.00 0.00 C ATOM 415 O ILE A 27 1.833 6.734 -6.927 1.00 0.00 O ATOM 416 CB ILE A 27 3.948 5.967 -4.526 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.107 5.459 -3.079 1.00 0.00 C ATOM 418 CG2 ILE A 27 3.884 7.496 -4.564 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.362 6.353 -2.087 1.00 0.00 C ATOM 0 H ILE A 27 3.598 3.545 -4.695 1.00 0.00 H new ATOM 0 HA ILE A 27 1.811 5.732 -4.605 1.00 0.00 H new ATOM 0 HB ILE A 27 4.817 5.648 -5.101 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.729 4.439 -3.007 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.165 5.426 -2.818 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.788 7.909 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.804 7.831 -5.598 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.014 7.838 -4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.495 5.966 -1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.758 7.367 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.300 6.365 -2.334 1.00 0.00 H new ATOM 431 N GLU A 28 3.310 5.127 -7.451 1.00 0.00 N ATOM 432 CA GLU A 28 3.308 5.454 -8.858 1.00 0.00 C ATOM 433 C GLU A 28 1.949 5.139 -9.479 1.00 0.00 C ATOM 434 O GLU A 28 1.463 5.867 -10.343 1.00 0.00 O ATOM 435 CB GLU A 28 4.394 4.653 -9.586 1.00 0.00 C ATOM 436 CG GLU A 28 5.742 4.836 -8.878 1.00 0.00 C ATOM 437 CD GLU A 28 6.363 6.182 -9.238 1.00 0.00 C ATOM 438 OE1 GLU A 28 5.973 6.750 -10.246 1.00 0.00 O ATOM 439 OE2 GLU A 28 7.234 6.622 -8.505 1.00 0.00 O ATOM 0 H GLU A 28 3.920 4.351 -7.194 1.00 0.00 H new ATOM 0 HA GLU A 28 3.509 6.520 -8.961 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.126 3.597 -9.608 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.470 4.984 -10.622 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.603 4.771 -7.799 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.419 4.030 -9.161 1.00 0.00 H new ATOM 446 N SER A 29 1.348 4.041 -9.032 1.00 0.00 N ATOM 447 CA SER A 29 0.051 3.622 -9.547 1.00 0.00 C ATOM 448 C SER A 29 -1.050 4.584 -9.107 1.00 0.00 C ATOM 449 O SER A 29 -2.229 4.345 -9.362 1.00 0.00 O ATOM 450 CB SER A 29 -0.266 2.210 -9.056 1.00 0.00 C ATOM 451 OG SER A 29 0.550 1.278 -9.751 1.00 0.00 O ATOM 0 H SER A 29 1.738 3.427 -8.316 1.00 0.00 H new ATOM 0 HA SER A 29 0.094 3.629 -10.636 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.089 2.137 -7.983 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.319 1.983 -9.221 1.00 0.00 H new ATOM 0 HG SER A 29 0.351 0.371 -9.437 1.00 0.00 H new ATOM 457 N ASN A 30 -0.650 5.673 -8.456 1.00 0.00 N ATOM 458 CA ASN A 30 -1.601 6.683 -7.990 1.00 0.00 C ATOM 459 C ASN A 30 -2.422 6.162 -6.812 1.00 0.00 C ATOM 460 O ASN A 30 -3.651 6.240 -6.817 1.00 0.00 O ATOM 461 CB ASN A 30 -2.538 7.091 -9.136 1.00 0.00 C ATOM 462 CG ASN A 30 -3.134 8.470 -8.869 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.451 9.354 -8.352 1.00 0.00 O ATOM 464 ND2 ASN A 30 -4.376 8.707 -9.192 1.00 0.00 N ATOM 0 H ASN A 30 0.325 5.880 -8.238 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.035 7.553 -7.656 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.989 7.101 -10.077 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.337 6.357 -9.241 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.782 9.626 -9.016 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.940 7.973 -9.620 1.00 0.00 H new ATOM 471 N PHE A 31 -1.734 5.632 -5.801 1.00 0.00 N ATOM 472 CA PHE A 31 -2.397 5.099 -4.612 1.00 0.00 C ATOM 473 C PHE A 31 -1.707 5.589 -3.344 1.00 0.00 C ATOM 474 O PHE A 31 -0.570 6.061 -3.384 1.00 0.00 O ATOM 475 CB PHE A 31 -2.386 3.567 -4.655 1.00 0.00 C ATOM 476 CG PHE A 31 -3.443 3.084 -5.618 1.00 0.00 C ATOM 477 CD1 PHE A 31 -4.752 2.874 -5.168 1.00 0.00 C ATOM 478 CD2 PHE A 31 -3.118 2.856 -6.957 1.00 0.00 C ATOM 479 CE1 PHE A 31 -5.735 2.434 -6.061 1.00 0.00 C ATOM 480 CE2 PHE A 31 -4.101 2.416 -7.852 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.410 2.205 -7.402 1.00 0.00 C ATOM 0 H PHE A 31 -0.717 5.560 -5.782 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.428 5.453 -4.601 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.405 3.208 -4.965 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.573 3.163 -3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.003 3.051 -4.133 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.108 3.019 -7.302 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.745 2.271 -5.715 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.850 2.240 -8.888 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.169 1.865 -8.091 1.00 0.00 H new ATOM 491 N ALA A 32 -2.405 5.475 -2.218 1.00 0.00 N ATOM 492 CA ALA A 32 -1.860 5.911 -0.936 1.00 0.00 C ATOM 493 C ALA A 32 -0.715 4.999 -0.497 1.00 0.00 C ATOM 494 O ALA A 32 -0.402 4.909 0.690 1.00 0.00 O ATOM 495 CB ALA A 32 -2.965 5.893 0.125 1.00 0.00 C ATOM 0 H ALA A 32 -3.346 5.086 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.474 6.924 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.556 6.219 1.082 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.768 6.566 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.358 4.881 0.224 1.00 0.00 H new ATOM 501 N GLY A 33 -0.099 4.327 -1.462 1.00 0.00 N ATOM 502 CA GLY A 33 1.007 3.422 -1.177 1.00 0.00 C ATOM 503 C GLY A 33 0.491 2.018 -0.907 1.00 0.00 C ATOM 504 O GLY A 33 -0.702 1.756 -1.025 1.00 0.00 O ATOM 0 H GLY A 33 -0.347 4.392 -2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.698 3.406 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.566 3.782 -0.314 1.00 0.00 H new ATOM 508 N GLY A 34 1.399 1.115 -0.548 1.00 0.00 N ATOM 509 CA GLY A 34 1.030 -0.269 -0.275 1.00 0.00 C ATOM 510 C GLY A 34 1.926 -0.872 0.797 1.00 0.00 C ATOM 511 O GLY A 34 2.880 -0.243 1.249 1.00 0.00 O ATOM 0 H GLY A 34 2.393 1.317 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.010 -0.315 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.106 -0.856 -1.190 1.00 0.00 H new ATOM 515 N LYS A 35 1.599 -2.091 1.212 1.00 0.00 N ATOM 516 CA LYS A 35 2.374 -2.769 2.246 1.00 0.00 C ATOM 517 C LYS A 35 2.219 -4.281 2.127 1.00 0.00 C ATOM 518 O LYS A 35 1.481 -4.775 1.276 1.00 0.00 O ATOM 519 CB LYS A 35 1.886 -2.300 3.621 1.00 0.00 C ATOM 520 CG LYS A 35 0.531 -2.959 3.957 1.00 0.00 C ATOM 521 CD LYS A 35 -0.279 -2.045 4.876 1.00 0.00 C ATOM 522 CE LYS A 35 0.508 -1.790 6.162 1.00 0.00 C ATOM 523 NZ LYS A 35 -0.366 -1.108 7.155 1.00 0.00 N ATOM 0 H LYS A 35 0.809 -2.627 0.852 1.00 0.00 H new ATOM 0 HA LYS A 35 3.429 -2.524 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.622 -2.555 4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.783 -1.215 3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.026 -3.153 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.695 -3.922 4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.491 -1.101 4.373 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.239 -2.505 5.110 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.873 -2.733 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.383 -1.175 5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.171 -0.935 8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.693 -0.201 6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.187 -1.710 7.366 1.00 0.00 H new ATOM 537 N CYS A 36 2.907 -5.008 3.003 1.00 0.00 N ATOM 538 CA CYS A 36 2.836 -6.469 3.011 1.00 0.00 C ATOM 539 C CYS A 36 1.985 -6.948 4.186 1.00 0.00 C ATOM 540 O CYS A 36 2.216 -6.561 5.333 1.00 0.00 O ATOM 541 CB CYS A 36 4.252 -7.054 3.110 1.00 0.00 C ATOM 542 SG CYS A 36 4.922 -7.283 1.443 1.00 0.00 S ATOM 0 H CYS A 36 3.519 -4.612 3.716 1.00 0.00 H new ATOM 0 HA CYS A 36 2.373 -6.809 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.894 -6.386 3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.228 -8.007 3.639 1.00 0.00 H new ATOM 547 N VAL A 37 1.001 -7.798 3.892 1.00 0.00 N ATOM 548 CA VAL A 37 0.118 -8.335 4.928 1.00 0.00 C ATOM 549 C VAL A 37 -0.056 -9.836 4.739 1.00 0.00 C ATOM 550 O VAL A 37 0.159 -10.362 3.648 1.00 0.00 O ATOM 551 CB VAL A 37 -1.251 -7.654 4.855 1.00 0.00 C ATOM 552 CG1 VAL A 37 -1.073 -6.141 4.969 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.922 -7.993 3.522 1.00 0.00 C ATOM 0 H VAL A 37 0.796 -8.129 2.949 1.00 0.00 H new ATOM 0 HA VAL A 37 0.567 -8.142 5.902 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.877 -8.008 5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.047 -5.655 4.917 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.598 -5.901 5.920 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.446 -5.786 4.151 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.897 -7.508 3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.298 -7.641 2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.050 -9.073 3.443 1.00 0.00 H new ATOM 563 N HIS A 38 -0.447 -10.524 5.811 1.00 0.00 N ATOM 564 CA HIS A 38 -0.652 -11.974 5.761 1.00 0.00 C ATOM 565 C HIS A 38 -2.138 -12.287 5.656 1.00 0.00 C ATOM 566 O HIS A 38 -2.983 -11.480 6.040 1.00 0.00 O ATOM 567 CB HIS A 38 -0.062 -12.637 7.022 1.00 0.00 C ATOM 568 CG HIS A 38 -0.123 -11.670 8.173 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.514 -10.476 8.404 1.00 0.00 N flip ATOM 570 CD2 HIS A 38 -0.939 -11.882 9.274 1.00 0.00 C flip ATOM 571 CE1 HIS A 38 0.102 -9.953 9.627 1.00 0.00 C flip ATOM 572 NE2 HIS A 38 -0.774 -10.839 10.108 1.00 0.00 N flip ATOM 0 H HIS A 38 -0.628 -10.104 6.723 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.143 -12.371 4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.619 -13.542 7.264 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.970 -12.937 6.839 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.589 -12.730 9.433 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.422 -9.030 10.087 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.259 -10.737 10.999 1.00 0.00 H new ATOM 580 N ILE A 39 -2.448 -13.467 5.126 1.00 0.00 N ATOM 581 CA ILE A 39 -3.837 -13.889 4.963 1.00 0.00 C ATOM 582 C ILE A 39 -4.136 -15.061 5.886 1.00 0.00 C ATOM 583 O ILE A 39 -3.423 -16.065 5.885 1.00 0.00 O ATOM 584 CB ILE A 39 -4.072 -14.315 3.519 1.00 0.00 C ATOM 585 CG1 ILE A 39 -3.615 -13.200 2.567 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.562 -14.605 3.302 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.284 -11.868 2.927 1.00 0.00 C ATOM 0 H ILE A 39 -1.759 -14.146 4.803 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.494 -13.056 5.214 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.497 -15.218 3.313 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.531 -13.093 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.861 -13.469 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.727 -14.909 2.268 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -5.878 -15.406 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.142 -13.706 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.945 -11.093 2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.366 -11.972 2.851 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.017 -11.590 3.947 1.00 0.00 H new ATOM 599 N GLY A 40 -5.194 -14.926 6.678 1.00 0.00 N ATOM 600 CA GLY A 40 -5.585 -15.980 7.608 1.00 0.00 C ATOM 601 C GLY A 40 -4.363 -16.613 8.269 1.00 0.00 C ATOM 602 O GLY A 40 -3.823 -16.084 9.241 1.00 0.00 O ATOM 0 H GLY A 40 -5.794 -14.101 6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.243 -15.568 8.373 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.152 -16.745 7.078 1.00 0.00 H new ATOM 606 N GLN A 41 -3.930 -17.752 7.730 1.00 0.00 N ATOM 607 CA GLN A 41 -2.768 -18.462 8.268 1.00 0.00 C ATOM 608 C GLN A 41 -1.879 -18.963 7.137 1.00 0.00 C ATOM 609 O GLN A 41 -1.182 -19.967 7.280 1.00 0.00 O ATOM 610 CB GLN A 41 -3.228 -19.649 9.116 1.00 0.00 C ATOM 611 CG GLN A 41 -4.073 -19.144 10.287 1.00 0.00 C ATOM 612 CD GLN A 41 -3.231 -18.257 11.200 1.00 0.00 C ATOM 613 OE1 GLN A 41 -3.643 -17.051 11.482 1.00 0.00 O flip ATOM 614 NE2 GLN A 41 -2.168 -18.671 11.660 1.00 0.00 N flip ATOM 0 H GLN A 41 -4.364 -18.202 6.924 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.198 -17.770 8.888 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.809 -20.341 8.507 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.364 -20.200 9.488 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.929 -18.583 9.912 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.467 -19.989 10.851 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.849 -19.614 11.438 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.606 -18.071 12.264 1.00 0.00 H new ATOM 623 N SER A 42 -1.906 -18.255 6.012 1.00 0.00 N ATOM 624 CA SER A 42 -1.094 -18.637 4.860 1.00 0.00 C ATOM 625 C SER A 42 0.293 -18.026 4.948 1.00 0.00 C ATOM 626 O SER A 42 1.080 -18.153 4.016 1.00 0.00 O ATOM 627 CB SER A 42 -1.749 -18.162 3.575 1.00 0.00 C ATOM 628 OG SER A 42 -2.973 -18.857 3.378 1.00 0.00 O ATOM 0 H SER A 42 -2.476 -17.421 5.873 1.00 0.00 H new ATOM 0 HA SER A 42 -1.012 -19.724 4.859 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.932 -17.089 3.624 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.082 -18.333 2.730 1.00 0.00 H new ATOM 0 HG SER A 42 -3.395 -18.548 2.549 1.00 0.00 H new ATOM 634 N LEU A 43 0.568 -17.353 6.062 1.00 0.00 N ATOM 635 CA LEU A 43 1.864 -16.708 6.283 1.00 0.00 C ATOM 636 C LEU A 43 2.444 -16.160 4.984 1.00 0.00 C ATOM 637 O LEU A 43 3.661 -16.062 4.824 1.00 0.00 O ATOM 638 CB LEU A 43 2.846 -17.705 6.914 1.00 0.00 C ATOM 639 CG LEU A 43 3.059 -18.935 5.995 1.00 0.00 C ATOM 640 CD1 LEU A 43 4.445 -19.547 6.258 1.00 0.00 C ATOM 641 CD2 LEU A 43 1.953 -19.999 6.234 1.00 0.00 C ATOM 0 H LEU A 43 -0.092 -17.238 6.831 1.00 0.00 H new ATOM 0 HA LEU A 43 1.709 -15.870 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.802 -17.213 7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.466 -18.032 7.882 1.00 0.00 H new ATOM 0 HG LEU A 43 3.000 -18.608 4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.590 -20.411 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.216 -18.805 6.051 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.513 -19.860 7.300 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.122 -20.853 5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.982 -20.327 7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.977 -19.564 6.018 1.00 0.00 H new ATOM 653 N ASP A 44 1.562 -15.812 4.054 1.00 0.00 N ATOM 654 CA ASP A 44 1.982 -15.284 2.760 1.00 0.00 C ATOM 655 C ASP A 44 1.865 -13.768 2.738 1.00 0.00 C ATOM 656 O ASP A 44 0.784 -13.214 2.936 1.00 0.00 O ATOM 657 CB ASP A 44 1.115 -15.889 1.662 1.00 0.00 C ATOM 658 CG ASP A 44 1.756 -15.645 0.302 1.00 0.00 C ATOM 659 OD1 ASP A 44 2.812 -15.034 0.270 1.00 0.00 O ATOM 660 OD2 ASP A 44 1.181 -16.070 -0.686 1.00 0.00 O ATOM 0 H ASP A 44 0.551 -15.886 4.171 1.00 0.00 H new ATOM 0 HA ASP A 44 3.025 -15.550 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 44 0.994 -16.959 1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.119 -15.448 1.689 1.00 0.00 H new ATOM 665 N PHE A 45 2.984 -13.097 2.493 1.00 0.00 N ATOM 666 CA PHE A 45 2.998 -11.642 2.451 1.00 0.00 C ATOM 667 C PHE A 45 2.662 -11.160 1.049 1.00 0.00 C ATOM 668 O PHE A 45 3.384 -11.438 0.091 1.00 0.00 O ATOM 669 CB PHE A 45 4.381 -11.129 2.855 1.00 0.00 C ATOM 670 CG PHE A 45 4.585 -11.332 4.339 1.00 0.00 C ATOM 671 CD1 PHE A 45 3.916 -10.511 5.255 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.442 -12.339 4.802 1.00 0.00 C ATOM 673 CE1 PHE A 45 4.105 -10.693 6.630 1.00 0.00 C ATOM 674 CE2 PHE A 45 5.632 -12.521 6.178 1.00 0.00 C ATOM 675 CZ PHE A 45 4.963 -11.700 7.092 1.00 0.00 C ATOM 0 H PHE A 45 3.889 -13.536 2.321 1.00 0.00 H new ATOM 0 HA PHE A 45 2.253 -11.258 3.147 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.153 -11.658 2.296 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.475 -10.072 2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.253 -9.736 4.900 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.957 -12.976 4.097 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.590 -10.057 7.335 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.295 -13.296 6.533 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.108 -11.842 8.153 1.00 0.00 H new ATOM 685 N VAL A 46 1.555 -10.430 0.936 1.00 0.00 N ATOM 686 CA VAL A 46 1.102 -9.905 -0.350 1.00 0.00 C ATOM 687 C VAL A 46 1.228 -8.392 -0.370 1.00 0.00 C ATOM 688 O VAL A 46 0.875 -7.719 0.597 1.00 0.00 O ATOM 689 CB VAL A 46 -0.354 -10.306 -0.594 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.450 -11.830 -0.680 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.229 -9.804 0.558 1.00 0.00 C ATOM 0 H VAL A 46 0.953 -10.188 1.723 1.00 0.00 H new ATOM 0 HA VAL A 46 1.726 -10.324 -1.140 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.700 -9.863 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.486 -12.120 -0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.170 -12.188 -1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.102 -12.270 0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.265 -10.092 0.380 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.886 -10.244 1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.160 -8.718 0.621 1.00 0.00 H new ATOM 701 N CYS A 47 1.737 -7.865 -1.480 1.00 0.00 N ATOM 702 CA CYS A 47 1.920 -6.426 -1.625 1.00 0.00 C ATOM 703 C CYS A 47 0.703 -5.823 -2.302 1.00 0.00 C ATOM 704 O CYS A 47 0.397 -6.139 -3.450 1.00 0.00 O ATOM 705 CB CYS A 47 3.166 -6.148 -2.472 1.00 0.00 C ATOM 706 SG CYS A 47 3.225 -4.391 -2.907 1.00 0.00 S ATOM 0 H CYS A 47 2.029 -8.412 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 47 2.045 -5.978 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.063 -6.427 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.147 -6.756 -3.376 1.00 0.00 H new ATOM 711 N VAL A 48 -0.008 -4.961 -1.573 1.00 0.00 N ATOM 712 CA VAL A 48 -1.211 -4.332 -2.108 1.00 0.00 C ATOM 713 C VAL A 48 -1.189 -2.840 -1.865 1.00 0.00 C ATOM 714 O VAL A 48 -0.586 -2.368 -0.904 1.00 0.00 O ATOM 715 CB VAL A 48 -2.453 -4.959 -1.460 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.596 -4.469 -0.014 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.700 -4.566 -2.252 1.00 0.00 C ATOM 0 H VAL A 48 0.227 -4.686 -0.619 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.245 -4.499 -3.185 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.343 -6.043 -1.463 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.480 -4.919 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.712 -4.755 0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.698 -3.384 -0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.580 -5.013 -1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.802 -3.481 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.608 -4.924 -3.277 1.00 0.00 H new ATOM 727 N CYS A 49 -1.860 -2.096 -2.743 1.00 0.00 N ATOM 728 CA CYS A 49 -1.913 -0.644 -2.613 1.00 0.00 C ATOM 729 C CYS A 49 -3.202 -0.241 -1.926 1.00 0.00 C ATOM 730 O CYS A 49 -4.070 -1.079 -1.681 1.00 0.00 O ATOM 731 CB CYS A 49 -1.836 0.036 -3.981 1.00 0.00 C ATOM 732 SG CYS A 49 -0.579 -0.771 -4.996 1.00 0.00 S ATOM 0 H CYS A 49 -2.369 -2.471 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.057 -0.325 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.805 -0.015 -4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.595 1.092 -3.859 1.00 0.00 H new ATOM 737 N PHE A 50 -3.324 1.043 -1.598 1.00 0.00 N ATOM 738 CA PHE A 50 -4.521 1.533 -0.923 1.00 0.00 C ATOM 739 C PHE A 50 -4.972 2.877 -1.495 1.00 0.00 C ATOM 740 O PHE A 50 -4.142 3.729 -1.811 1.00 0.00 O ATOM 741 CB PHE A 50 -4.236 1.702 0.573 1.00 0.00 C ATOM 742 CG PHE A 50 -4.205 0.347 1.229 1.00 0.00 C ATOM 743 CD1 PHE A 50 -5.402 -0.329 1.485 1.00 0.00 C ATOM 744 CD2 PHE A 50 -2.982 -0.232 1.574 1.00 0.00 C ATOM 745 CE1 PHE A 50 -5.371 -1.591 2.090 1.00 0.00 C ATOM 746 CE2 PHE A 50 -2.948 -1.491 2.176 1.00 0.00 C ATOM 747 CZ PHE A 50 -4.144 -2.173 2.435 1.00 0.00 C ATOM 0 H PHE A 50 -2.618 1.755 -1.786 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.315 0.803 -1.079 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -3.283 2.211 0.718 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.003 2.324 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.347 0.121 1.217 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.061 0.295 1.375 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -6.293 -2.116 2.291 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.002 -1.938 2.442 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.120 -3.147 2.901 1.00 0.00 H new ATOM 757 N PRO A 51 -6.263 3.098 -1.604 1.00 0.00 N ATOM 758 CA PRO A 51 -6.814 4.388 -2.119 1.00 0.00 C ATOM 759 C PRO A 51 -6.555 5.554 -1.161 1.00 0.00 C ATOM 760 O PRO A 51 -6.266 5.353 0.017 1.00 0.00 O ATOM 761 CB PRO A 51 -8.316 4.103 -2.263 1.00 0.00 C ATOM 762 CG PRO A 51 -8.598 3.013 -1.286 1.00 0.00 C ATOM 763 CD PRO A 51 -7.347 2.146 -1.266 1.00 0.00 C ATOM 0 HA PRO A 51 -6.345 4.694 -3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.909 4.991 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.564 3.796 -3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.809 3.419 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.471 2.434 -1.586 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.190 1.689 -0.289 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.409 1.334 -1.991 1.00 0.00 H new