USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 349 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 Set 1.1: A 48 MET CE :methyl 177:sc= -0.502 (180deg=-0.529) USER MOD Set 1.2: A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0552) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -176:sc= 0 (180deg=-0.029) USER MOD Single : A 72 ASN : amide:sc= 0.352 X(o=0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 0.995 7.295 9.750 1.00 0.00 N ATOM 99 CA VAL A 26 2.052 8.161 9.184 1.00 0.00 C ATOM 100 C VAL A 26 1.545 9.597 8.961 1.00 0.00 C ATOM 101 O VAL A 26 0.334 9.796 8.807 1.00 0.00 O ATOM 102 CB VAL A 26 2.611 7.586 7.862 1.00 0.00 C ATOM 103 CG1 VAL A 26 3.566 6.419 8.132 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.524 7.135 6.878 1.00 0.00 C ATOM 0 HA VAL A 26 2.860 8.190 9.915 1.00 0.00 H new ATOM 0 HB VAL A 26 3.149 8.410 7.393 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.945 6.033 7.186 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.400 6.765 8.743 1.00 0.00 H new ATOM 0 HG13 VAL A 26 3.034 5.628 8.660 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.991 6.743 5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.916 6.356 7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.891 7.984 6.620 1.00 0.00 H new ATOM 114 N PRO A 27 2.437 10.608 8.927 1.00 0.00 N ATOM 115 CA PRO A 27 2.052 11.999 8.679 1.00 0.00 C ATOM 116 C PRO A 27 1.614 12.234 7.223 1.00 0.00 C ATOM 117 O PRO A 27 1.986 11.494 6.308 1.00 0.00 O ATOM 118 CB PRO A 27 3.293 12.827 9.040 1.00 0.00 C ATOM 119 CG PRO A 27 4.451 11.870 8.760 1.00 0.00 C ATOM 120 CD PRO A 27 3.873 10.520 9.177 1.00 0.00 C ATOM 0 HA PRO A 27 1.185 12.283 9.276 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.363 13.731 8.435 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.276 13.143 10.083 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.741 11.880 7.709 1.00 0.00 H new ATOM 0 HG3 PRO A 27 5.339 12.127 9.338 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.321 9.709 8.603 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.075 10.316 10.228 1.00 0.00 H new ATOM 128 N ILE A 28 0.872 13.322 6.992 1.00 0.00 N ATOM 129 CA ILE A 28 0.385 13.747 5.665 1.00 0.00 C ATOM 130 C ILE A 28 1.512 13.999 4.642 1.00 0.00 C ATOM 131 O ILE A 28 1.314 13.830 3.437 1.00 0.00 O ATOM 132 CB ILE A 28 -0.553 14.969 5.820 1.00 0.00 C ATOM 133 CG1 ILE A 28 -1.254 15.302 4.485 1.00 0.00 C ATOM 134 CG2 ILE A 28 0.185 16.200 6.384 1.00 0.00 C ATOM 135 CD1 ILE A 28 -2.455 16.243 4.637 1.00 0.00 C ATOM 0 H ILE A 28 0.583 13.952 7.740 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.183 12.917 5.245 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.318 14.696 6.547 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.530 15.757 3.809 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.587 14.375 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.513 17.032 6.475 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.595 15.961 7.365 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.996 16.478 5.711 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.896 16.431 3.658 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.198 15.782 5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.126 17.186 5.074 1.00 0.00 H new ATOM 147 N GLY A 29 2.713 14.353 5.114 1.00 0.00 N ATOM 148 CA GLY A 29 3.892 14.628 4.286 1.00 0.00 C ATOM 149 C GLY A 29 4.707 13.394 3.864 1.00 0.00 C ATOM 150 O GLY A 29 5.749 13.552 3.223 1.00 0.00 O ATOM 0 H GLY A 29 2.896 14.459 6.112 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.569 15.153 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.548 15.306 4.832 1.00 0.00 H new ATOM 154 N TRP A 30 4.286 12.174 4.228 1.00 0.00 N ATOM 155 CA TRP A 30 4.966 10.925 3.873 1.00 0.00 C ATOM 156 C TRP A 30 4.914 10.630 2.356 1.00 0.00 C ATOM 157 O TRP A 30 4.026 11.103 1.642 1.00 0.00 O ATOM 158 CB TRP A 30 4.337 9.790 4.698 1.00 0.00 C ATOM 159 CG TRP A 30 5.101 8.505 4.687 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.971 7.533 3.759 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.142 8.053 5.604 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.884 6.525 4.011 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.641 6.805 5.131 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.733 8.584 6.773 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.694 6.131 5.764 1.00 0.00 C ATOM 166 CZ3 TRP A 30 7.772 7.899 7.435 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.258 6.679 6.930 1.00 0.00 C ATOM 0 H TRP A 30 3.446 12.028 4.788 1.00 0.00 H new ATOM 0 HA TRP A 30 6.026 11.015 4.110 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.233 10.125 5.730 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.332 9.601 4.322 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.262 7.541 2.944 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.985 5.684 3.443 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.384 9.528 7.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 8.068 5.201 5.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.198 8.314 8.337 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.062 6.165 7.436 1.00 0.00 H new ATOM 178 N SER A 31 5.851 9.817 1.858 1.00 0.00 N ATOM 179 CA SER A 31 5.993 9.394 0.450 1.00 0.00 C ATOM 180 C SER A 31 4.956 8.332 0.020 1.00 0.00 C ATOM 181 O SER A 31 5.302 7.228 -0.407 1.00 0.00 O ATOM 182 CB SER A 31 7.426 8.886 0.214 1.00 0.00 C ATOM 183 OG SER A 31 8.390 9.875 0.554 1.00 0.00 O ATOM 0 H SER A 31 6.573 9.411 2.454 1.00 0.00 H new ATOM 0 HA SER A 31 5.797 10.267 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.598 7.989 0.808 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.546 8.603 -0.832 1.00 0.00 H new ATOM 0 HG SER A 31 9.290 9.522 0.395 1.00 0.00 H new ATOM 189 N GLU A 32 3.666 8.645 0.148 1.00 0.00 N ATOM 190 CA GLU A 32 2.539 7.796 -0.285 1.00 0.00 C ATOM 191 C GLU A 32 2.435 7.625 -1.826 1.00 0.00 C ATOM 192 O GLU A 32 2.903 8.492 -2.577 1.00 0.00 O ATOM 193 CB GLU A 32 1.223 8.352 0.298 1.00 0.00 C ATOM 194 CG GLU A 32 0.930 9.813 -0.075 1.00 0.00 C ATOM 195 CD GLU A 32 -0.470 10.261 0.391 1.00 0.00 C ATOM 196 OE1 GLU A 32 -0.762 10.207 1.611 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.289 10.695 -0.457 1.00 0.00 O ATOM 0 H GLU A 32 3.360 9.522 0.568 1.00 0.00 H new ATOM 0 HA GLU A 32 2.728 6.795 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.397 7.730 -0.045 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.257 8.267 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.685 10.459 0.373 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.008 9.933 -1.156 1.00 0.00 H new ATOM 204 N PRO A 33 1.804 6.537 -2.321 1.00 0.00 N ATOM 205 CA PRO A 33 1.506 6.337 -3.747 1.00 0.00 C ATOM 206 C PRO A 33 0.322 7.202 -4.237 1.00 0.00 C ATOM 207 O PRO A 33 -0.308 7.923 -3.458 1.00 0.00 O ATOM 208 CB PRO A 33 1.214 4.835 -3.865 1.00 0.00 C ATOM 209 CG PRO A 33 0.563 4.503 -2.525 1.00 0.00 C ATOM 210 CD PRO A 33 1.353 5.377 -1.553 1.00 0.00 C ATOM 0 HA PRO A 33 2.336 6.649 -4.381 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.549 4.618 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.125 4.258 -4.024 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.500 4.746 -2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.650 3.444 -2.282 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.731 5.685 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.201 4.831 -1.139 1.00 0.00 H new ATOM 218 N VAL A 34 -0.009 7.115 -5.535 1.00 0.00 N ATOM 219 CA VAL A 34 -1.110 7.856 -6.189 1.00 0.00 C ATOM 220 C VAL A 34 -2.180 6.917 -6.765 1.00 0.00 C ATOM 221 O VAL A 34 -1.865 5.870 -7.340 1.00 0.00 O ATOM 222 CB VAL A 34 -0.555 8.834 -7.247 1.00 0.00 C ATOM 223 CG1 VAL A 34 -0.024 8.139 -8.506 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.594 9.880 -7.670 1.00 0.00 C ATOM 0 H VAL A 34 0.495 6.509 -6.182 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.613 8.448 -5.425 1.00 0.00 H new ATOM 0 HB VAL A 34 0.281 9.324 -6.748 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.350 8.888 -9.205 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.785 7.461 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.829 7.573 -8.976 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.158 10.545 -8.415 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.463 9.378 -8.096 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.901 10.461 -6.800 1.00 0.00 H new ATOM 234 N LYS A 35 -3.456 7.295 -6.614 1.00 0.00 N ATOM 235 CA LYS A 35 -4.620 6.586 -7.174 1.00 0.00 C ATOM 236 C LYS A 35 -4.641 6.693 -8.708 1.00 0.00 C ATOM 237 O LYS A 35 -4.327 7.748 -9.262 1.00 0.00 O ATOM 238 CB LYS A 35 -5.898 7.174 -6.542 1.00 0.00 C ATOM 239 CG LYS A 35 -7.126 6.273 -6.751 1.00 0.00 C ATOM 240 CD LYS A 35 -8.447 6.923 -6.316 1.00 0.00 C ATOM 241 CE LYS A 35 -8.532 7.075 -4.791 1.00 0.00 C ATOM 242 NZ LYS A 35 -9.818 7.696 -4.376 1.00 0.00 N ATOM 0 H LYS A 35 -3.717 8.126 -6.084 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.560 5.524 -6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.737 7.321 -5.474 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.094 8.156 -6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.193 6.004 -7.805 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.986 5.347 -6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.542 7.902 -6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.283 6.319 -6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.431 6.097 -4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.701 7.686 -4.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.843 7.784 -3.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.903 8.639 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.609 7.100 -4.692 1.00 0.00 H new ATOM 256 N GLY A 36 -5.046 5.626 -9.400 1.00 0.00 N ATOM 257 CA GLY A 36 -5.068 5.569 -10.873 1.00 0.00 C ATOM 258 C GLY A 36 -6.324 6.142 -11.554 1.00 0.00 C ATOM 259 O GLY A 36 -6.310 6.335 -12.770 1.00 0.00 O ATOM 0 H GLY A 36 -5.372 4.768 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.198 6.106 -11.250 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.957 4.528 -11.178 1.00 0.00 H new ATOM 263 N LEU A 37 -7.393 6.427 -10.792 1.00 0.00 N ATOM 264 CA LEU A 37 -8.725 6.875 -11.249 1.00 0.00 C ATOM 265 C LEU A 37 -9.260 6.040 -12.436 1.00 0.00 C ATOM 266 O LEU A 37 -9.384 6.518 -13.568 1.00 0.00 O ATOM 267 CB LEU A 37 -8.749 8.402 -11.518 1.00 0.00 C ATOM 268 CG LEU A 37 -8.780 9.363 -10.312 1.00 0.00 C ATOM 269 CD1 LEU A 37 -9.995 9.134 -9.408 1.00 0.00 C ATOM 270 CD2 LEU A 37 -7.513 9.323 -9.460 1.00 0.00 C ATOM 0 H LEU A 37 -7.350 6.347 -9.776 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.423 6.692 -10.432 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.870 8.647 -12.114 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.622 8.616 -12.134 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.850 10.352 -10.765 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.967 9.837 -8.575 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.909 9.287 -9.981 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.975 8.115 -9.023 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.609 10.025 -8.632 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -7.370 8.316 -9.068 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.654 9.599 -10.072 1.00 0.00 H new ATOM 282 N CYS A 38 -9.604 4.781 -12.150 1.00 0.00 N ATOM 283 CA CYS A 38 -10.132 3.799 -13.107 1.00 0.00 C ATOM 284 C CYS A 38 -11.530 3.291 -12.697 1.00 0.00 C ATOM 285 O CYS A 38 -12.031 3.601 -11.612 1.00 0.00 O ATOM 286 CB CYS A 38 -9.138 2.631 -13.210 1.00 0.00 C ATOM 287 SG CYS A 38 -7.399 3.092 -13.440 1.00 0.00 S ATOM 0 H CYS A 38 -9.520 4.401 -11.207 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.246 4.280 -14.078 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.218 2.030 -12.304 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.439 1.995 -14.043 1.00 0.00 H new ATOM 292 N LYS A 39 -12.153 2.466 -13.550 1.00 0.00 N ATOM 293 CA LYS A 39 -13.481 1.855 -13.327 1.00 0.00 C ATOM 294 C LYS A 39 -13.455 0.553 -12.497 1.00 0.00 C ATOM 295 O LYS A 39 -14.502 -0.073 -12.314 1.00 0.00 O ATOM 296 CB LYS A 39 -14.189 1.654 -14.685 1.00 0.00 C ATOM 297 CG LYS A 39 -14.287 2.914 -15.571 1.00 0.00 C ATOM 298 CD LYS A 39 -14.923 4.122 -14.862 1.00 0.00 C ATOM 299 CE LYS A 39 -15.103 5.327 -15.798 1.00 0.00 C ATOM 300 NZ LYS A 39 -16.240 5.150 -16.741 1.00 0.00 N ATOM 0 H LYS A 39 -11.739 2.194 -14.442 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.050 2.553 -12.713 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -13.660 0.880 -15.241 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.196 1.281 -14.499 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -13.288 3.188 -15.910 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.871 2.677 -16.460 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -15.893 3.832 -14.458 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -14.299 4.413 -14.017 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -15.266 6.225 -15.202 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.185 5.483 -16.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -16.320 5.989 -17.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -16.075 4.309 -17.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.122 5.028 -16.203 1.00 0.00 H new ATOM 314 N ALA A 40 -12.290 0.146 -11.984 1.00 0.00 N ATOM 315 CA ALA A 40 -12.068 -1.063 -11.180 1.00 0.00 C ATOM 316 C ALA A 40 -11.331 -0.773 -9.853 1.00 0.00 C ATOM 317 O ALA A 40 -10.704 0.279 -9.690 1.00 0.00 O ATOM 318 CB ALA A 40 -11.297 -2.071 -12.046 1.00 0.00 C ATOM 0 H ALA A 40 -11.431 0.677 -12.125 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.033 -1.476 -10.886 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.118 -2.981 -11.473 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.882 -2.311 -12.934 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.343 -1.638 -12.347 1.00 0.00 H new ATOM 324 N ARG A 41 -11.382 -1.728 -8.909 1.00 0.00 N ATOM 325 CA ARG A 41 -10.799 -1.646 -7.553 1.00 0.00 C ATOM 326 C ARG A 41 -9.954 -2.885 -7.223 1.00 0.00 C ATOM 327 O ARG A 41 -10.447 -3.863 -6.659 1.00 0.00 O ATOM 328 CB ARG A 41 -11.896 -1.426 -6.492 1.00 0.00 C ATOM 329 CG ARG A 41 -12.764 -0.179 -6.704 1.00 0.00 C ATOM 330 CD ARG A 41 -13.666 0.023 -5.479 1.00 0.00 C ATOM 331 NE ARG A 41 -14.764 0.963 -5.770 1.00 0.00 N ATOM 332 CZ ARG A 41 -15.507 1.628 -4.902 1.00 0.00 C ATOM 333 NH1 ARG A 41 -15.292 1.573 -3.616 1.00 0.00 N ATOM 334 NH2 ARG A 41 -16.499 2.366 -5.312 1.00 0.00 N ATOM 0 H ARG A 41 -11.851 -2.619 -9.075 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.133 -0.783 -7.536 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.544 -2.302 -6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.424 -1.359 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.133 0.697 -6.854 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.371 -0.292 -7.602 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -14.079 -0.936 -5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.073 0.401 -4.646 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.975 1.118 -6.756 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -14.529 1.003 -3.250 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -15.887 2.100 -2.977 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -16.707 2.433 -6.308 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -17.068 2.876 -4.637 1.00 0.00 H new ATOM 348 N PHE A 42 -8.676 -2.847 -7.597 1.00 0.00 N ATOM 349 CA PHE A 42 -7.665 -3.848 -7.216 1.00 0.00 C ATOM 350 C PHE A 42 -7.268 -3.737 -5.730 1.00 0.00 C ATOM 351 O PHE A 42 -7.671 -2.798 -5.040 1.00 0.00 O ATOM 352 CB PHE A 42 -6.423 -3.691 -8.111 1.00 0.00 C ATOM 353 CG PHE A 42 -6.701 -3.573 -9.600 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.535 -4.503 -10.253 1.00 0.00 C ATOM 355 CD2 PHE A 42 -6.125 -2.520 -10.331 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.809 -4.363 -11.625 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.398 -2.379 -11.704 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.243 -3.299 -12.349 1.00 0.00 C ATOM 0 H PHE A 42 -8.300 -2.105 -8.187 1.00 0.00 H new ATOM 0 HA PHE A 42 -8.103 -4.836 -7.359 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.875 -2.805 -7.790 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.768 -4.547 -7.948 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -7.964 -5.324 -9.699 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.471 -1.817 -9.837 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.454 -5.072 -12.122 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.959 -1.565 -12.262 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.458 -3.188 -13.402 1.00 0.00 H new ATOM 368 N THR A 43 -6.424 -4.660 -5.254 1.00 0.00 N ATOM 369 CA THR A 43 -5.885 -4.693 -3.880 1.00 0.00 C ATOM 370 C THR A 43 -4.359 -4.805 -3.912 1.00 0.00 C ATOM 371 O THR A 43 -3.825 -5.805 -4.398 1.00 0.00 O ATOM 372 CB THR A 43 -6.469 -5.867 -3.067 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.869 -5.984 -3.242 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.239 -5.671 -1.571 1.00 0.00 C ATOM 0 H THR A 43 -6.084 -5.431 -5.829 1.00 0.00 H new ATOM 0 HA THR A 43 -6.176 -3.762 -3.393 1.00 0.00 H new ATOM 0 HB THR A 43 -5.960 -6.759 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.203 -6.739 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.661 -6.514 -1.024 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.169 -5.609 -1.372 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.722 -4.749 -1.246 1.00 0.00 H new ATOM 382 N ARG A 44 -3.643 -3.784 -3.424 1.00 0.00 N ATOM 383 CA ARG A 44 -2.177 -3.762 -3.229 1.00 0.00 C ATOM 384 C ARG A 44 -1.823 -3.534 -1.763 1.00 0.00 C ATOM 385 O ARG A 44 -2.658 -3.080 -0.984 1.00 0.00 O ATOM 386 CB ARG A 44 -1.540 -2.645 -4.080 1.00 0.00 C ATOM 387 CG ARG A 44 -1.559 -2.849 -5.600 1.00 0.00 C ATOM 388 CD ARG A 44 -0.758 -4.070 -6.083 1.00 0.00 C ATOM 389 NE ARG A 44 -1.503 -5.329 -5.924 1.00 0.00 N ATOM 390 CZ ARG A 44 -1.180 -6.537 -6.339 1.00 0.00 C ATOM 391 NH1 ARG A 44 -0.118 -6.773 -7.054 1.00 0.00 N ATOM 392 NH2 ARG A 44 -1.942 -7.539 -6.017 1.00 0.00 N ATOM 0 H ARG A 44 -4.084 -2.909 -3.140 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.787 -4.731 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.053 -1.710 -3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.504 -2.525 -3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.593 -2.954 -5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.162 -1.955 -6.080 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.495 -3.937 -7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.177 -4.131 -5.526 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.390 -5.257 -5.425 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.502 -6.006 -7.314 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.094 -7.725 -7.354 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.776 -7.384 -5.451 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.706 -8.481 -6.330 1.00 0.00 H new ATOM 406 N TYR A 45 -0.565 -3.784 -1.413 1.00 0.00 N ATOM 407 CA TYR A 45 -0.015 -3.576 -0.072 1.00 0.00 C ATOM 408 C TYR A 45 1.276 -2.753 -0.158 1.00 0.00 C ATOM 409 O TYR A 45 2.127 -3.009 -1.008 1.00 0.00 O ATOM 410 CB TYR A 45 0.189 -4.944 0.597 1.00 0.00 C ATOM 411 CG TYR A 45 -1.081 -5.778 0.676 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.973 -5.609 1.754 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.400 -6.687 -0.356 1.00 0.00 C ATOM 414 CE1 TYR A 45 -3.160 -6.364 1.814 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.590 -7.437 -0.302 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.472 -7.282 0.790 1.00 0.00 C ATOM 417 OH TYR A 45 -4.620 -8.009 0.860 1.00 0.00 O ATOM 0 H TYR A 45 0.123 -4.148 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.706 -3.004 0.547 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.946 -5.501 0.044 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.578 -4.792 1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.746 -4.899 2.535 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.727 -6.808 -1.192 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.835 -6.239 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.828 -8.130 -1.095 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.686 -8.593 0.076 1.00 0.00 H new ATOM 427 N TYR A 46 1.428 -1.747 0.702 1.00 0.00 N ATOM 428 CA TYR A 46 2.568 -0.823 0.714 1.00 0.00 C ATOM 429 C TYR A 46 3.111 -0.660 2.141 1.00 0.00 C ATOM 430 O TYR A 46 2.336 -0.565 3.096 1.00 0.00 O ATOM 431 CB TYR A 46 2.130 0.545 0.157 1.00 0.00 C ATOM 432 CG TYR A 46 1.844 0.626 -1.338 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.590 0.235 -1.853 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.808 1.180 -2.205 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.289 0.428 -3.219 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.513 1.373 -3.568 1.00 0.00 C ATOM 437 CZ TYR A 46 1.244 1.018 -4.073 1.00 0.00 C ATOM 438 OH TYR A 46 0.942 1.243 -5.381 1.00 0.00 O ATOM 0 H TYR A 46 0.744 -1.544 1.431 1.00 0.00 H new ATOM 0 HA TYR A 46 3.361 -1.231 0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.232 0.856 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.908 1.271 0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.143 -0.214 -1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.778 1.458 -1.821 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.671 0.124 -3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.258 1.793 -4.227 1.00 0.00 H new ATOM 0 HH TYR A 46 1.710 1.656 -5.828 1.00 0.00 H new ATOM 448 N CYS A 47 4.436 -0.612 2.307 1.00 0.00 N ATOM 449 CA CYS A 47 5.067 -0.351 3.604 1.00 0.00 C ATOM 450 C CYS A 47 5.099 1.151 3.925 1.00 0.00 C ATOM 451 O CYS A 47 5.846 1.914 3.306 1.00 0.00 O ATOM 452 CB CYS A 47 6.481 -0.932 3.652 1.00 0.00 C ATOM 453 SG CYS A 47 7.215 -0.749 5.297 1.00 0.00 S ATOM 0 H CYS A 47 5.101 -0.753 1.547 1.00 0.00 H new ATOM 0 HA CYS A 47 4.461 -0.845 4.363 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.452 -1.987 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.107 -0.430 2.915 1.00 0.00 H new ATOM 458 N MET A 48 4.321 1.577 4.922 1.00 0.00 N ATOM 459 CA MET A 48 4.334 2.946 5.448 1.00 0.00 C ATOM 460 C MET A 48 5.314 3.027 6.637 1.00 0.00 C ATOM 461 O MET A 48 4.922 3.087 7.803 1.00 0.00 O ATOM 462 CB MET A 48 2.897 3.400 5.770 1.00 0.00 C ATOM 463 CG MET A 48 1.911 3.191 4.603 1.00 0.00 C ATOM 464 SD MET A 48 2.381 3.870 2.980 1.00 0.00 S ATOM 465 CE MET A 48 2.088 5.639 3.251 1.00 0.00 C ATOM 0 H MET A 48 3.652 0.970 5.396 1.00 0.00 H new ATOM 0 HA MET A 48 4.702 3.650 4.702 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.538 2.852 6.641 1.00 0.00 H new ATOM 0 HB3 MET A 48 2.910 4.456 6.040 1.00 0.00 H new ATOM 0 HG2 MET A 48 1.749 2.119 4.486 1.00 0.00 H new ATOM 0 HG3 MET A 48 0.954 3.629 4.887 1.00 0.00 H new ATOM 0 HE1 MET A 48 2.381 6.197 2.362 1.00 0.00 H new ATOM 0 HE2 MET A 48 1.030 5.806 3.451 1.00 0.00 H new ATOM 0 HE3 MET A 48 2.677 5.979 4.103 1.00 0.00 H new ATOM 475 N GLY A 49 6.616 2.957 6.334 1.00 0.00 N ATOM 476 CA GLY A 49 7.732 3.045 7.289 1.00 0.00 C ATOM 477 C GLY A 49 8.090 1.709 7.946 1.00 0.00 C ATOM 478 O GLY A 49 9.104 1.098 7.607 1.00 0.00 O ATOM 0 H GLY A 49 6.937 2.832 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.610 3.432 6.772 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.477 3.765 8.067 1.00 0.00 H new ATOM 482 N ASN A 50 7.264 1.263 8.893 1.00 0.00 N ATOM 483 CA ASN A 50 7.432 0.023 9.670 1.00 0.00 C ATOM 484 C ASN A 50 6.144 -0.825 9.775 1.00 0.00 C ATOM 485 O ASN A 50 6.127 -1.829 10.490 1.00 0.00 O ATOM 486 CB ASN A 50 8.024 0.369 11.053 1.00 0.00 C ATOM 487 CG ASN A 50 7.042 1.062 11.991 1.00 0.00 C ATOM 488 OD1 ASN A 50 6.299 1.958 11.615 1.00 0.00 O ATOM 489 ND2 ASN A 50 7.021 0.693 13.252 1.00 0.00 N ATOM 0 H ASN A 50 6.421 1.775 9.155 1.00 0.00 H new ATOM 0 HA ASN A 50 8.130 -0.617 9.130 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.377 -0.548 11.526 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.894 1.011 10.914 1.00 0.00 H new ATOM 0 HD21 ASN A 50 6.389 1.153 13.907 1.00 0.00 H new ATOM 0 HD22 ASN A 50 7.637 -0.053 13.575 1.00 0.00 H new ATOM 496 N CYS A 51 5.079 -0.427 9.071 1.00 0.00 N ATOM 497 CA CYS A 51 3.767 -1.076 9.047 1.00 0.00 C ATOM 498 C CYS A 51 3.243 -1.172 7.605 1.00 0.00 C ATOM 499 O CYS A 51 3.025 -0.156 6.938 1.00 0.00 O ATOM 500 CB CYS A 51 2.799 -0.286 9.941 1.00 0.00 C ATOM 501 SG CYS A 51 3.235 -0.295 11.702 1.00 0.00 S ATOM 0 H CYS A 51 5.112 0.398 8.473 1.00 0.00 H new ATOM 0 HA CYS A 51 3.852 -2.092 9.433 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.762 0.746 9.593 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.797 -0.698 9.825 1.00 0.00 H new ATOM 0 HG CYS A 51 2.361 0.399 12.369 1.00 0.00 H new ATOM 506 N CYS A 52 3.054 -2.394 7.109 1.00 0.00 N ATOM 507 CA CYS A 52 2.378 -2.664 5.839 1.00 0.00 C ATOM 508 C CYS A 52 0.878 -2.307 5.919 1.00 0.00 C ATOM 509 O CYS A 52 0.197 -2.676 6.882 1.00 0.00 O ATOM 510 CB CYS A 52 2.602 -4.137 5.479 1.00 0.00 C ATOM 511 SG CYS A 52 4.347 -4.562 5.220 1.00 0.00 S ATOM 0 H CYS A 52 3.371 -3.238 7.585 1.00 0.00 H new ATOM 0 HA CYS A 52 2.796 -2.037 5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.198 -4.763 6.275 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.041 -4.371 4.574 1.00 0.00 H new ATOM 516 N LYS A 53 0.362 -1.594 4.909 1.00 0.00 N ATOM 517 CA LYS A 53 -1.037 -1.151 4.785 1.00 0.00 C ATOM 518 C LYS A 53 -1.597 -1.483 3.397 1.00 0.00 C ATOM 519 O LYS A 53 -0.896 -1.351 2.393 1.00 0.00 O ATOM 520 CB LYS A 53 -1.109 0.364 5.071 1.00 0.00 C ATOM 521 CG LYS A 53 -2.560 0.844 5.241 1.00 0.00 C ATOM 522 CD LYS A 53 -2.670 2.373 5.326 1.00 0.00 C ATOM 523 CE LYS A 53 -4.135 2.815 5.477 1.00 0.00 C ATOM 524 NZ LYS A 53 -4.942 2.541 4.255 1.00 0.00 N ATOM 0 H LYS A 53 0.933 -1.295 4.119 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.652 -1.682 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.543 0.591 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.638 0.911 4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.158 0.487 4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.981 0.402 6.144 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.088 2.736 6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.242 2.822 4.430 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.581 2.298 6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.168 3.882 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.881 2.976 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.461 2.941 3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -5.048 1.514 4.132 1.00 0.00 H new ATOM 538 N VAL A 54 -2.865 -1.896 3.334 1.00 0.00 N ATOM 539 CA VAL A 54 -3.600 -2.115 2.076 1.00 0.00 C ATOM 540 C VAL A 54 -3.990 -0.791 1.392 1.00 0.00 C ATOM 541 O VAL A 54 -4.317 0.195 2.061 1.00 0.00 O ATOM 542 CB VAL A 54 -4.822 -3.023 2.328 1.00 0.00 C ATOM 543 CG1 VAL A 54 -5.963 -2.340 3.088 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.390 -3.605 1.033 1.00 0.00 C ATOM 0 H VAL A 54 -3.423 -2.092 4.165 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.936 -2.626 1.379 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.426 -3.821 2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.783 -3.045 3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.604 -2.008 4.062 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.315 -1.480 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.248 -4.237 1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.703 -2.794 0.376 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.625 -4.200 0.535 1.00 0.00 H new ATOM 554 N TYR A 55 -3.993 -0.787 0.059 1.00 0.00 N ATOM 555 CA TYR A 55 -4.457 0.292 -0.823 1.00 0.00 C ATOM 556 C TYR A 55 -5.336 -0.274 -1.953 1.00 0.00 C ATOM 557 O TYR A 55 -5.066 -1.353 -2.490 1.00 0.00 O ATOM 558 CB TYR A 55 -3.254 1.060 -1.394 1.00 0.00 C ATOM 559 CG TYR A 55 -2.678 2.108 -0.457 1.00 0.00 C ATOM 560 CD1 TYR A 55 -1.729 1.757 0.525 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.105 3.446 -0.568 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.208 2.741 1.390 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.590 4.432 0.295 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.639 4.080 1.279 1.00 0.00 C ATOM 565 OH TYR A 55 -1.156 5.023 2.131 1.00 0.00 O ATOM 0 H TYR A 55 -3.650 -1.588 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.064 0.986 -0.242 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.470 0.347 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.556 1.546 -2.322 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.400 0.732 0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.832 3.717 -1.320 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.478 2.470 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.921 5.456 0.205 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.555 5.892 1.917 1.00 0.00 H new ATOM 575 N GLU A 56 -6.397 0.456 -2.312 1.00 0.00 N ATOM 576 CA GLU A 56 -7.446 0.031 -3.252 1.00 0.00 C ATOM 577 C GLU A 56 -7.901 1.212 -4.134 1.00 0.00 C ATOM 578 O GLU A 56 -8.392 2.219 -3.616 1.00 0.00 O ATOM 579 CB GLU A 56 -8.656 -0.548 -2.487 1.00 0.00 C ATOM 580 CG GLU A 56 -8.337 -1.701 -1.522 1.00 0.00 C ATOM 581 CD GLU A 56 -9.627 -2.214 -0.851 1.00 0.00 C ATOM 582 OE1 GLU A 56 -10.130 -1.550 0.088 1.00 0.00 O ATOM 583 OE2 GLU A 56 -10.152 -3.282 -1.249 1.00 0.00 O ATOM 0 H GLU A 56 -6.557 1.394 -1.944 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.029 -0.745 -3.894 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.125 0.257 -1.921 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.390 -0.897 -3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.854 -2.514 -2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.634 -1.363 -0.761 1.00 0.00 H new ATOM 590 N GLY A 57 -7.712 1.122 -5.460 1.00 0.00 N ATOM 591 CA GLY A 57 -7.996 2.223 -6.404 1.00 0.00 C ATOM 592 C GLY A 57 -7.038 2.319 -7.598 1.00 0.00 C ATOM 593 O GLY A 57 -6.394 3.347 -7.807 1.00 0.00 O ATOM 0 H GLY A 57 -7.356 0.280 -5.913 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.012 2.104 -6.781 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.967 3.166 -5.858 1.00 0.00 H new ATOM 597 N CYS A 58 -6.949 1.255 -8.404 1.00 0.00 N ATOM 598 CA CYS A 58 -6.131 1.192 -9.628 1.00 0.00 C ATOM 599 C CYS A 58 -4.624 1.495 -9.415 1.00 0.00 C ATOM 600 O CYS A 58 -3.953 2.053 -10.285 1.00 0.00 O ATOM 601 CB CYS A 58 -6.804 2.065 -10.695 1.00 0.00 C ATOM 602 SG CYS A 58 -6.419 1.639 -12.415 1.00 0.00 S ATOM 0 H CYS A 58 -7.456 0.389 -8.221 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.102 0.160 -9.976 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -7.884 2.006 -10.558 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -6.517 3.102 -10.524 1.00 0.00 H new ATOM 607 N TYR A 59 -4.094 1.159 -8.231 1.00 0.00 N ATOM 608 CA TYR A 59 -2.731 1.504 -7.796 1.00 0.00 C ATOM 609 C TYR A 59 -1.634 0.718 -8.540 1.00 0.00 C ATOM 610 O TYR A 59 -0.695 1.317 -9.063 1.00 0.00 O ATOM 611 CB TYR A 59 -2.604 1.307 -6.275 1.00 0.00 C ATOM 612 CG TYR A 59 -3.183 2.447 -5.459 1.00 0.00 C ATOM 613 CD1 TYR A 59 -4.537 2.435 -5.082 1.00 0.00 C ATOM 614 CD2 TYR A 59 -2.369 3.537 -5.098 1.00 0.00 C ATOM 615 CE1 TYR A 59 -5.089 3.527 -4.383 1.00 0.00 C ATOM 616 CE2 TYR A 59 -2.907 4.618 -4.373 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.275 4.621 -4.024 1.00 0.00 C ATOM 618 OH TYR A 59 -4.815 5.669 -3.344 1.00 0.00 O ATOM 0 H TYR A 59 -4.612 0.627 -7.532 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.573 2.553 -8.048 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.106 0.381 -5.995 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.551 1.189 -6.020 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.157 1.586 -5.329 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -1.326 3.544 -5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.137 3.526 -4.122 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.274 5.444 -4.084 1.00 0.00 H new ATOM 0 HH TYR A 59 -4.121 6.340 -3.172 1.00 0.00 H new ATOM 628 N THR A 60 -1.744 -0.618 -8.545 1.00 0.00 N ATOM 629 CA THR A 60 -0.874 -1.639 -9.188 1.00 0.00 C ATOM 630 C THR A 60 0.650 -1.567 -8.933 1.00 0.00 C ATOM 631 O THR A 60 1.391 -2.395 -9.465 1.00 0.00 O ATOM 632 CB THR A 60 -1.193 -1.819 -10.691 1.00 0.00 C ATOM 633 OG1 THR A 60 -0.941 -0.658 -11.457 1.00 0.00 O ATOM 634 CG2 THR A 60 -2.662 -2.189 -10.913 1.00 0.00 C ATOM 0 H THR A 60 -2.518 -1.065 -8.053 1.00 0.00 H new ATOM 0 HA THR A 60 -1.157 -2.539 -8.642 1.00 0.00 H new ATOM 0 HB THR A 60 -0.531 -2.620 -11.019 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.159 -0.832 -12.396 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.850 -2.307 -11.980 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.883 -3.125 -10.399 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.300 -1.399 -10.518 1.00 0.00 H new ATOM 642 N GLY A 61 1.139 -0.646 -8.095 1.00 0.00 N ATOM 643 CA GLY A 61 2.571 -0.387 -7.853 1.00 0.00 C ATOM 644 C GLY A 61 3.159 -0.990 -6.567 1.00 0.00 C ATOM 645 O GLY A 61 4.370 -0.901 -6.353 1.00 0.00 O ATOM 0 H GLY A 61 0.532 -0.038 -7.546 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.137 -0.770 -8.702 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.725 0.692 -7.828 1.00 0.00 H new ATOM 649 N GLY A 62 2.325 -1.584 -5.707 1.00 0.00 N ATOM 650 CA GLY A 62 2.708 -2.133 -4.399 1.00 0.00 C ATOM 651 C GLY A 62 3.041 -3.629 -4.421 1.00 0.00 C ATOM 652 O GLY A 62 2.998 -4.289 -5.464 1.00 0.00 O ATOM 0 H GLY A 62 1.332 -1.700 -5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 62 3.573 -1.585 -4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 62 1.895 -1.963 -3.693 1.00 0.00 H new ATOM 656 N TYR A 63 3.352 -4.171 -3.244 1.00 0.00 N ATOM 657 CA TYR A 63 3.527 -5.603 -2.995 1.00 0.00 C ATOM 658 C TYR A 63 2.235 -6.388 -3.281 1.00 0.00 C ATOM 659 O TYR A 63 1.123 -5.897 -3.063 1.00 0.00 O ATOM 660 CB TYR A 63 3.980 -5.812 -1.540 1.00 0.00 C ATOM 661 CG TYR A 63 5.376 -5.297 -1.251 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.495 -6.075 -1.607 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.560 -4.039 -0.642 1.00 0.00 C ATOM 664 CE1 TYR A 63 7.796 -5.590 -1.368 1.00 0.00 C ATOM 665 CE2 TYR A 63 6.860 -3.555 -0.393 1.00 0.00 C ATOM 666 CZ TYR A 63 7.982 -4.329 -0.762 1.00 0.00 C ATOM 667 OH TYR A 63 9.243 -3.862 -0.547 1.00 0.00 O ATOM 0 H TYR A 63 3.494 -3.605 -2.407 1.00 0.00 H new ATOM 0 HA TYR A 63 4.291 -5.984 -3.673 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.275 -5.314 -0.875 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.940 -6.876 -1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.356 -7.044 -2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.702 -3.444 -0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.653 -6.184 -1.649 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.998 -2.594 0.079 1.00 0.00 H new ATOM 0 HH TYR A 63 9.197 -2.980 -0.123 1.00 0.00 H new ATOM 677 N SER A 64 2.391 -7.629 -3.758 1.00 0.00 N ATOM 678 CA SER A 64 1.273 -8.495 -4.161 1.00 0.00 C ATOM 679 C SER A 64 0.421 -8.974 -2.977 1.00 0.00 C ATOM 680 O SER A 64 -0.806 -9.050 -3.081 1.00 0.00 O ATOM 681 CB SER A 64 1.804 -9.692 -4.960 1.00 0.00 C ATOM 682 OG SER A 64 0.741 -10.325 -5.651 1.00 0.00 O ATOM 0 H SER A 64 3.305 -8.066 -3.877 1.00 0.00 H new ATOM 0 HA SER A 64 0.614 -7.894 -4.787 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.562 -9.359 -5.669 1.00 0.00 H new ATOM 0 HB3 SER A 64 2.286 -10.403 -4.289 1.00 0.00 H new ATOM 0 HG SER A 64 1.089 -11.087 -6.160 1.00 0.00 H new ATOM 688 N ARG A 65 1.063 -9.247 -1.831 1.00 0.00 N ATOM 689 CA ARG A 65 0.440 -9.639 -0.556 1.00 0.00 C ATOM 690 C ARG A 65 1.077 -8.894 0.622 1.00 0.00 C ATOM 691 O ARG A 65 2.210 -8.416 0.522 1.00 0.00 O ATOM 692 CB ARG A 65 0.559 -11.164 -0.362 1.00 0.00 C ATOM 693 CG ARG A 65 -0.035 -11.989 -1.516 1.00 0.00 C ATOM 694 CD ARG A 65 -0.136 -13.471 -1.131 1.00 0.00 C ATOM 695 NE ARG A 65 -0.433 -14.320 -2.303 1.00 0.00 N ATOM 696 CZ ARG A 65 -0.905 -15.555 -2.302 1.00 0.00 C ATOM 697 NH1 ARG A 65 -1.252 -16.166 -1.203 1.00 0.00 N ATOM 698 NH2 ARG A 65 -1.036 -16.213 -3.420 1.00 0.00 N ATOM 0 H ARG A 65 2.080 -9.198 -1.764 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.615 -9.366 -0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.611 -11.424 -0.247 1.00 0.00 H new ATOM 0 HB3 ARG A 65 0.058 -11.442 0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.023 -11.607 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 65 0.587 -11.881 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 65 0.800 -13.794 -0.676 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -0.916 -13.600 -0.381 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.253 -13.906 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -1.163 -15.690 -0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -1.612 -17.119 -1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.774 -15.775 -4.303 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.401 -17.165 -3.411 1.00 0.00 H new ATOM 712 N MET A 66 0.390 -8.878 1.764 1.00 0.00 N ATOM 713 CA MET A 66 0.891 -8.319 3.031 1.00 0.00 C ATOM 714 C MET A 66 2.202 -8.995 3.483 1.00 0.00 C ATOM 715 O MET A 66 3.117 -8.331 3.971 1.00 0.00 O ATOM 716 CB MET A 66 -0.203 -8.467 4.104 1.00 0.00 C ATOM 717 CG MET A 66 0.038 -7.570 5.325 1.00 0.00 C ATOM 718 SD MET A 66 -0.383 -5.821 5.072 1.00 0.00 S ATOM 719 CE MET A 66 -2.174 -5.884 5.349 1.00 0.00 C ATOM 0 H MET A 66 -0.552 -9.261 1.841 1.00 0.00 H new ATOM 0 HA MET A 66 1.123 -7.265 2.881 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.171 -8.224 3.666 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.251 -9.507 4.427 1.00 0.00 H new ATOM 0 HG2 MET A 66 -0.545 -7.953 6.162 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.088 -7.640 5.610 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.606 -4.901 5.162 1.00 0.00 H new ATOM 0 HE2 MET A 66 -2.622 -6.612 4.672 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.373 -6.177 6.380 1.00 0.00 H new ATOM 729 N GLY A 67 2.320 -10.313 3.268 1.00 0.00 N ATOM 730 CA GLY A 67 3.509 -11.107 3.592 1.00 0.00 C ATOM 731 C GLY A 67 4.773 -10.658 2.851 1.00 0.00 C ATOM 732 O GLY A 67 5.827 -10.531 3.468 1.00 0.00 O ATOM 0 H GLY A 67 1.571 -10.868 2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.690 -11.052 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.312 -12.152 3.355 1.00 0.00 H new ATOM 736 N GLU A 68 4.681 -10.377 1.546 1.00 0.00 N ATOM 737 CA GLU A 68 5.814 -9.928 0.712 1.00 0.00 C ATOM 738 C GLU A 68 6.374 -8.571 1.173 1.00 0.00 C ATOM 739 O GLU A 68 7.592 -8.379 1.246 1.00 0.00 O ATOM 740 CB GLU A 68 5.383 -9.832 -0.763 1.00 0.00 C ATOM 741 CG GLU A 68 4.967 -11.169 -1.392 1.00 0.00 C ATOM 742 CD GLU A 68 6.138 -12.169 -1.457 1.00 0.00 C ATOM 743 OE1 GLU A 68 6.949 -12.097 -2.412 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.254 -13.036 -0.557 1.00 0.00 O ATOM 0 H GLU A 68 3.806 -10.455 1.027 1.00 0.00 H new ATOM 0 HA GLU A 68 6.605 -10.670 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.550 -9.134 -0.840 1.00 0.00 H new ATOM 0 HB3 GLU A 68 6.205 -9.412 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.152 -11.603 -0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.585 -10.993 -2.398 1.00 0.00 H new ATOM 751 N CYS A 69 5.480 -7.652 1.548 1.00 0.00 N ATOM 752 CA CYS A 69 5.819 -6.389 2.201 1.00 0.00 C ATOM 753 C CYS A 69 6.597 -6.626 3.514 1.00 0.00 C ATOM 754 O CYS A 69 7.668 -6.045 3.721 1.00 0.00 O ATOM 755 CB CYS A 69 4.517 -5.596 2.395 1.00 0.00 C ATOM 756 SG CYS A 69 4.685 -4.034 3.285 1.00 0.00 S ATOM 0 H CYS A 69 4.478 -7.770 1.402 1.00 0.00 H new ATOM 0 HA CYS A 69 6.494 -5.801 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.087 -5.391 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.805 -6.225 2.930 1.00 0.00 H new ATOM 761 N ALA A 70 6.111 -7.535 4.368 1.00 0.00 N ATOM 762 CA ALA A 70 6.730 -7.898 5.645 1.00 0.00 C ATOM 763 C ALA A 70 8.088 -8.637 5.539 1.00 0.00 C ATOM 764 O ALA A 70 8.806 -8.717 6.540 1.00 0.00 O ATOM 765 CB ALA A 70 5.716 -8.721 6.451 1.00 0.00 C ATOM 0 H ALA A 70 5.252 -8.052 4.183 1.00 0.00 H new ATOM 0 HA ALA A 70 6.982 -6.966 6.150 1.00 0.00 H new ATOM 0 HB1 ALA A 70 6.155 -9.003 7.408 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.820 -8.125 6.625 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.452 -9.620 5.894 1.00 0.00 H new ATOM 771 N ARG A 71 8.484 -9.155 4.361 1.00 0.00 N ATOM 772 CA ARG A 71 9.851 -9.677 4.120 1.00 0.00 C ATOM 773 C ARG A 71 10.884 -8.553 4.007 1.00 0.00 C ATOM 774 O ARG A 71 12.007 -8.681 4.497 1.00 0.00 O ATOM 775 CB ARG A 71 9.931 -10.542 2.846 1.00 0.00 C ATOM 776 CG ARG A 71 8.924 -11.697 2.821 1.00 0.00 C ATOM 777 CD ARG A 71 9.263 -12.761 1.769 1.00 0.00 C ATOM 778 NE ARG A 71 10.398 -13.613 2.180 1.00 0.00 N ATOM 779 CZ ARG A 71 10.371 -14.643 3.009 1.00 0.00 C ATOM 780 NH1 ARG A 71 9.274 -15.037 3.594 1.00 0.00 N ATOM 781 NH2 ARG A 71 11.460 -15.306 3.275 1.00 0.00 N ATOM 0 H ARG A 71 7.871 -9.225 3.549 1.00 0.00 H new ATOM 0 HA ARG A 71 10.081 -10.295 4.988 1.00 0.00 H new ATOM 0 HB2 ARG A 71 9.764 -9.907 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.939 -10.948 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.890 -12.164 3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 71 7.928 -11.300 2.622 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.388 -13.386 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 71 9.502 -12.272 0.825 1.00 0.00 H new ATOM 0 HE ARG A 71 11.306 -13.380 1.778 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.397 -14.546 3.418 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.293 -15.836 4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 71 12.342 -15.032 2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.431 -16.099 3.916 1.00 0.00 H new ATOM 795 N ASN A 72 10.505 -7.473 3.325 1.00 0.00 N ATOM 796 CA ASN A 72 11.363 -6.336 2.991 1.00 0.00 C ATOM 797 C ASN A 72 11.437 -5.313 4.138 1.00 0.00 C ATOM 798 O ASN A 72 12.533 -4.930 4.555 1.00 0.00 O ATOM 799 CB ASN A 72 10.846 -5.706 1.685 1.00 0.00 C ATOM 800 CG ASN A 72 11.156 -6.581 0.480 1.00 0.00 C ATOM 801 OD1 ASN A 72 12.212 -6.476 -0.130 1.00 0.00 O ATOM 802 ND2 ASN A 72 10.281 -7.491 0.108 1.00 0.00 N ATOM 0 H ASN A 72 9.553 -7.361 2.976 1.00 0.00 H new ATOM 0 HA ASN A 72 12.386 -6.683 2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 72 9.769 -5.552 1.756 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.300 -4.724 1.549 1.00 0.00 H new ATOM 0 HD21 ASN A 72 10.485 -8.102 -0.683 1.00 0.00 H new ATOM 0 HD22 ASN A 72 9.398 -7.585 0.611 1.00 0.00 H new ATOM 809 N CYS A 73 10.286 -4.872 4.652 1.00 0.00 N ATOM 810 CA CYS A 73 10.199 -3.992 5.822 1.00 0.00 C ATOM 811 C CYS A 73 10.424 -4.740 7.160 1.00 0.00 C ATOM 812 O CYS A 73 10.348 -5.973 7.197 1.00 0.00 O ATOM 813 CB CYS A 73 8.856 -3.250 5.771 1.00 0.00 C ATOM 814 SG CYS A 73 9.049 -1.581 5.095 1.00 0.00 S ATOM 0 H CYS A 73 9.376 -5.119 4.263 1.00 0.00 H new ATOM 0 HA CYS A 73 11.011 -3.266 5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 73 8.151 -3.813 5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.433 -3.191 6.774 1.00 0.00 H new