USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 390 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 54 HIS :FLIP no HD1:sc= -0.167 F(o=-2.5!,f=-1.1) USER MOD Set 1.2: A 55 LYS NZ :NH3+ 178:sc= -0.939 (180deg=-0.7) USER MOD Single : A 6 SER OG : rot 31:sc= 0.0456 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -56:sc= 1.23 USER MOD Single : A 17 SER OG : rot 180:sc= 0.396 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 19:sc= 0.429 USER MOD Single : A 30 SER OG : rot 67:sc= 0.00914 USER MOD Single : A 32 HIS : no HE2:sc= -2.05 X(o=-2,f=-1.6) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.44 K(o=-0.44,f=-2.8!) USER MOD Single : A 49 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.36) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 45:sc= 0.232 USER MOD Single : A 58 TYR OH : rot -51:sc=0.000831 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.305 X(o=-0.3,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 0.581 -7.515 8.326 1.00 0.00 N ATOM 75 CA SER A 6 0.822 -7.762 6.907 1.00 0.00 C ATOM 76 C SER A 6 0.469 -6.605 6.002 1.00 0.00 C ATOM 77 O SER A 6 -0.648 -6.092 6.016 1.00 0.00 O ATOM 78 CB SER A 6 0.065 -8.979 6.333 1.00 0.00 C ATOM 79 OG SER A 6 0.359 -10.147 7.092 1.00 0.00 O ATOM 0 HA SER A 6 1.897 -7.940 6.906 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.008 -8.788 6.348 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.347 -9.133 5.292 1.00 0.00 H new ATOM 0 HG SER A 6 0.542 -9.896 8.021 1.00 0.00 H new ATOM 85 N ALA A 7 1.415 -6.170 5.156 1.00 0.00 N ATOM 86 CA ALA A 7 1.162 -5.180 4.139 1.00 0.00 C ATOM 87 C ALA A 7 0.331 -5.744 3.000 1.00 0.00 C ATOM 88 O ALA A 7 0.638 -6.789 2.428 1.00 0.00 O ATOM 89 CB ALA A 7 2.488 -4.601 3.625 1.00 0.00 C ATOM 0 H ALA A 7 2.378 -6.507 5.172 1.00 0.00 H new ATOM 0 HA ALA A 7 0.580 -4.375 4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.286 -3.854 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.026 -4.136 4.451 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.095 -5.401 3.202 1.00 0.00 H new ATOM 95 N CYS A 8 -0.789 -5.074 2.681 1.00 0.00 N ATOM 96 CA CYS A 8 -1.698 -5.545 1.649 1.00 0.00 C ATOM 97 C CYS A 8 -1.637 -4.665 0.399 1.00 0.00 C ATOM 98 O CYS A 8 -1.961 -3.476 0.425 1.00 0.00 O ATOM 99 CB CYS A 8 -3.125 -5.761 2.226 1.00 0.00 C ATOM 100 SG CYS A 8 -4.198 -4.295 2.378 1.00 0.00 S ATOM 0 H CYS A 8 -1.078 -4.205 3.130 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.371 -6.527 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.636 -6.489 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.025 -6.209 3.215 1.00 0.00 H new ATOM 105 N CYS A 9 -1.123 -5.204 -0.724 1.00 0.00 N ATOM 106 CA CYS A 9 -0.696 -4.424 -1.876 1.00 0.00 C ATOM 107 C CYS A 9 -1.113 -5.040 -3.204 1.00 0.00 C ATOM 108 O CYS A 9 -1.971 -5.903 -3.266 1.00 0.00 O ATOM 109 CB CYS A 9 0.839 -4.314 -1.796 1.00 0.00 C ATOM 110 SG CYS A 9 1.260 -3.243 -0.406 1.00 0.00 S ATOM 0 H CYS A 9 -0.996 -6.209 -0.846 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.178 -3.447 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.284 -5.300 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.239 -3.906 -2.724 1.00 0.00 H new ATOM 115 N ASP A 10 -0.508 -4.586 -4.312 1.00 0.00 N ATOM 116 CA ASP A 10 -0.302 -5.278 -5.576 1.00 0.00 C ATOM 117 C ASP A 10 0.172 -4.266 -6.593 1.00 0.00 C ATOM 118 O ASP A 10 1.177 -4.456 -7.269 1.00 0.00 O ATOM 119 CB ASP A 10 -1.327 -6.328 -6.110 1.00 0.00 C ATOM 120 CG ASP A 10 -2.747 -5.912 -6.451 1.00 0.00 C ATOM 121 OD1 ASP A 10 -3.189 -5.773 -7.574 1.00 0.00 O ATOM 122 OD2 ASP A 10 -3.547 -5.817 -5.345 1.00 0.00 O ATOM 0 H ASP A 10 -0.120 -3.643 -4.340 1.00 0.00 H new ATOM 0 HA ASP A 10 0.460 -6.022 -5.345 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.896 -6.770 -7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.394 -7.121 -5.365 1.00 0.00 H new ATOM 128 N THR A 11 -0.479 -3.096 -6.619 1.00 0.00 N ATOM 129 CA THR A 11 0.108 -1.890 -7.201 1.00 0.00 C ATOM 130 C THR A 11 1.067 -1.247 -6.218 1.00 0.00 C ATOM 131 O THR A 11 0.787 -1.085 -5.025 1.00 0.00 O ATOM 132 CB THR A 11 -0.913 -0.835 -7.608 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.815 -1.372 -8.559 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.283 0.373 -8.314 1.00 0.00 C ATOM 0 H THR A 11 -1.417 -2.963 -6.241 1.00 0.00 H new ATOM 0 HA THR A 11 0.617 -2.228 -8.104 1.00 0.00 H new ATOM 0 HB THR A 11 -1.391 -0.529 -6.677 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.468 -0.687 -8.813 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.063 1.088 -8.578 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.436 0.850 -7.648 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.226 0.041 -9.219 1.00 0.00 H new ATOM 142 N CYS A 12 2.244 -0.848 -6.721 1.00 0.00 N ATOM 143 CA CYS A 12 3.427 -0.545 -5.956 1.00 0.00 C ATOM 144 C CYS A 12 4.298 0.368 -6.790 1.00 0.00 C ATOM 145 O CYS A 12 4.239 0.387 -8.016 1.00 0.00 O ATOM 146 CB CYS A 12 4.246 -1.839 -5.713 1.00 0.00 C ATOM 147 SG CYS A 12 3.549 -2.945 -4.447 1.00 0.00 S ATOM 0 H CYS A 12 2.387 -0.727 -7.724 1.00 0.00 H new ATOM 0 HA CYS A 12 3.137 -0.093 -5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.324 -2.386 -6.652 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.259 -1.563 -5.419 1.00 0.00 H new ATOM 152 N LEU A 13 5.124 1.189 -6.128 1.00 0.00 N ATOM 153 CA LEU A 13 5.833 2.266 -6.778 1.00 0.00 C ATOM 154 C LEU A 13 7.055 2.565 -5.952 1.00 0.00 C ATOM 155 O LEU A 13 7.075 2.382 -4.735 1.00 0.00 O ATOM 156 CB LEU A 13 4.881 3.478 -6.909 1.00 0.00 C ATOM 157 CG LEU A 13 5.375 4.686 -7.728 1.00 0.00 C ATOM 158 CD1 LEU A 13 4.187 5.322 -8.465 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.064 5.753 -6.871 1.00 0.00 C ATOM 0 H LEU A 13 5.310 1.114 -5.128 1.00 0.00 H new ATOM 0 HA LEU A 13 6.158 2.006 -7.785 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.950 3.128 -7.355 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.642 3.828 -5.905 1.00 0.00 H new ATOM 0 HG LEU A 13 6.117 4.310 -8.432 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.534 6.177 -9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.738 4.588 -9.134 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.444 5.653 -7.740 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.388 6.577 -7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.365 6.126 -6.123 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.930 5.316 -6.373 1.00 0.00 H new ATOM 171 N CYS A 14 8.162 2.941 -6.608 1.00 0.00 N ATOM 172 CA CYS A 14 9.443 2.857 -5.956 1.00 0.00 C ATOM 173 C CYS A 14 10.448 3.910 -6.324 1.00 0.00 C ATOM 174 O CYS A 14 10.461 4.471 -7.415 1.00 0.00 O ATOM 175 CB CYS A 14 10.062 1.459 -6.235 1.00 0.00 C ATOM 176 SG CYS A 14 11.259 0.891 -4.987 1.00 0.00 S ATOM 0 H CYS A 14 8.182 3.295 -7.564 1.00 0.00 H new ATOM 0 HA CYS A 14 9.229 3.025 -4.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.256 0.728 -6.305 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.555 1.483 -7.207 1.00 0.00 H new ATOM 181 N THR A 15 11.362 4.157 -5.371 1.00 0.00 N ATOM 182 CA THR A 15 12.629 4.823 -5.626 1.00 0.00 C ATOM 183 C THR A 15 13.626 3.850 -6.212 1.00 0.00 C ATOM 184 O THR A 15 13.968 2.834 -5.611 1.00 0.00 O ATOM 185 CB THR A 15 13.291 5.456 -4.406 1.00 0.00 C ATOM 186 OG1 THR A 15 13.536 4.543 -3.344 1.00 0.00 O ATOM 187 CG2 THR A 15 12.382 6.541 -3.841 1.00 0.00 C ATOM 0 H THR A 15 11.231 3.893 -4.395 1.00 0.00 H new ATOM 0 HA THR A 15 12.369 5.628 -6.314 1.00 0.00 H new ATOM 0 HB THR A 15 14.247 5.841 -4.760 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.696 4.108 -3.086 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.854 6.994 -2.969 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.212 7.305 -4.600 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.428 6.101 -3.549 1.00 0.00 H new ATOM 195 N ARG A 16 14.156 4.150 -7.403 1.00 0.00 N ATOM 196 CA ARG A 16 15.363 3.525 -7.884 1.00 0.00 C ATOM 197 C ARG A 16 16.535 4.244 -7.258 1.00 0.00 C ATOM 198 O ARG A 16 16.654 5.466 -7.353 1.00 0.00 O ATOM 199 CB ARG A 16 15.504 3.552 -9.417 1.00 0.00 C ATOM 200 CG ARG A 16 14.562 2.568 -10.117 1.00 0.00 C ATOM 201 CD ARG A 16 14.892 2.386 -11.601 1.00 0.00 C ATOM 202 NE ARG A 16 13.928 1.396 -12.176 1.00 0.00 N ATOM 203 CZ ARG A 16 14.223 0.593 -13.241 1.00 0.00 C ATOM 204 NH1 ARG A 16 15.460 0.600 -13.812 1.00 0.00 N ATOM 205 NH2 ARG A 16 13.261 -0.238 -13.733 1.00 0.00 N ATOM 0 H ARG A 16 13.753 4.831 -8.047 1.00 0.00 H new ATOM 0 HA ARG A 16 15.329 2.472 -7.603 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.302 4.560 -9.778 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.534 3.317 -9.687 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.616 1.601 -9.616 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.536 2.921 -10.018 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.818 3.338 -12.126 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.916 2.034 -11.722 1.00 0.00 H new ATOM 0 HE ARG A 16 13.004 1.317 -11.751 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.188 1.213 -13.445 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.658 -0.008 -14.607 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.335 -0.255 -13.306 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.467 -0.843 -14.528 1.00 0.00 H new ATOM 219 N SER A 17 17.409 3.500 -6.569 1.00 0.00 N ATOM 220 CA SER A 17 18.379 4.089 -5.667 1.00 0.00 C ATOM 221 C SER A 17 19.270 2.994 -5.102 1.00 0.00 C ATOM 222 O SER A 17 19.466 1.937 -5.704 1.00 0.00 O ATOM 223 CB SER A 17 17.682 4.865 -4.497 1.00 0.00 C ATOM 224 OG SER A 17 18.585 5.690 -3.758 1.00 0.00 O ATOM 0 H SER A 17 17.456 2.483 -6.627 1.00 0.00 H new ATOM 0 HA SER A 17 18.978 4.805 -6.229 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.883 5.485 -4.905 1.00 0.00 H new ATOM 0 HB3 SER A 17 17.216 4.149 -3.820 1.00 0.00 H new ATOM 0 HG SER A 17 18.097 6.151 -3.044 1.00 0.00 H new ATOM 230 N GLN A 18 19.813 3.216 -3.902 1.00 0.00 N ATOM 231 CA GLN A 18 20.855 2.449 -3.270 1.00 0.00 C ATOM 232 C GLN A 18 20.751 2.643 -1.756 1.00 0.00 C ATOM 233 O GLN A 18 21.319 3.595 -1.217 1.00 0.00 O ATOM 234 CB GLN A 18 22.246 2.986 -3.695 1.00 0.00 C ATOM 235 CG GLN A 18 22.663 2.659 -5.147 1.00 0.00 C ATOM 236 CD GLN A 18 24.049 3.216 -5.440 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.198 4.300 -6.014 1.00 0.00 O ATOM 238 NE2 GLN A 18 25.106 2.496 -5.014 1.00 0.00 N ATOM 0 H GLN A 18 19.505 3.993 -3.318 1.00 0.00 H new ATOM 0 HA GLN A 18 20.745 1.403 -3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.254 4.068 -3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.997 2.579 -3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.658 1.580 -5.299 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.939 3.082 -5.844 1.00 0.00 H new ATOM 0 HE21 GLN A 18 24.959 1.604 -4.542 1.00 0.00 H new ATOM 0 HE22 GLN A 18 26.053 2.844 -5.163 1.00 0.00 H new ATOM 247 N PRO A 19 20.044 1.783 -1.024 1.00 0.00 N ATOM 248 CA PRO A 19 19.141 0.748 -1.525 1.00 0.00 C ATOM 249 C PRO A 19 17.900 1.357 -2.172 1.00 0.00 C ATOM 250 O PRO A 19 17.538 2.478 -1.802 1.00 0.00 O ATOM 251 CB PRO A 19 18.765 -0.029 -0.248 1.00 0.00 C ATOM 252 CG PRO A 19 18.836 1.015 0.867 1.00 0.00 C ATOM 253 CD PRO A 19 20.019 1.881 0.436 1.00 0.00 C ATOM 0 HA PRO A 19 19.595 0.126 -2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.767 -0.461 -0.325 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.456 -0.852 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.915 1.594 0.940 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.003 0.557 1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.892 2.914 0.761 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.951 1.522 0.872 1.00 0.00 H new ATOM 261 N PRO A 20 17.223 0.734 -3.126 1.00 0.00 N ATOM 262 CA PRO A 20 15.911 1.184 -3.563 1.00 0.00 C ATOM 263 C PRO A 20 14.892 0.959 -2.473 1.00 0.00 C ATOM 264 O PRO A 20 15.121 0.196 -1.537 1.00 0.00 O ATOM 265 CB PRO A 20 15.629 0.308 -4.779 1.00 0.00 C ATOM 266 CG PRO A 20 16.309 -1.010 -4.432 1.00 0.00 C ATOM 267 CD PRO A 20 17.570 -0.571 -3.690 1.00 0.00 C ATOM 0 HA PRO A 20 15.868 2.248 -3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.559 0.177 -4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.038 0.743 -5.691 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.673 -1.638 -3.808 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.548 -1.587 -5.326 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.840 -1.282 -2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.423 -0.499 -4.364 1.00 0.00 H new ATOM 275 N THR A 21 13.778 1.680 -2.523 1.00 0.00 N ATOM 276 CA THR A 21 12.960 1.863 -1.330 1.00 0.00 C ATOM 277 C THR A 21 11.576 2.267 -1.778 1.00 0.00 C ATOM 278 O THR A 21 11.329 3.355 -2.302 1.00 0.00 O ATOM 279 CB THR A 21 13.622 2.880 -0.412 1.00 0.00 C ATOM 280 OG1 THR A 21 14.611 2.234 0.378 1.00 0.00 O ATOM 281 CG2 THR A 21 12.650 3.525 0.563 1.00 0.00 C ATOM 0 H THR A 21 13.425 2.141 -3.362 1.00 0.00 H new ATOM 0 HA THR A 21 12.870 0.944 -0.750 1.00 0.00 H new ATOM 0 HB THR A 21 14.038 3.648 -1.065 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.851 1.378 -0.034 1.00 0.00 H new ATOM 0 HG21 THR A 21 13.184 4.240 1.189 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.867 4.042 0.008 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.201 2.756 1.192 1.00 0.00 H new ATOM 289 N CYS A 22 10.663 1.287 -1.727 1.00 0.00 N ATOM 290 CA CYS A 22 9.355 1.331 -2.342 1.00 0.00 C ATOM 291 C CYS A 22 8.237 1.779 -1.432 1.00 0.00 C ATOM 292 O CYS A 22 8.426 2.158 -0.275 1.00 0.00 O ATOM 293 CB CYS A 22 9.006 0.002 -3.078 1.00 0.00 C ATOM 294 SG CYS A 22 10.349 -0.695 -4.097 1.00 0.00 S ATOM 0 H CYS A 22 10.836 0.412 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 22 9.436 2.120 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.712 -0.740 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.139 0.175 -3.716 1.00 0.00 H new ATOM 299 N ARG A 23 7.009 1.617 -1.940 1.00 0.00 N ATOM 300 CA ARG A 23 5.770 1.807 -1.247 1.00 0.00 C ATOM 301 C ARG A 23 4.661 1.387 -2.181 1.00 0.00 C ATOM 302 O ARG A 23 4.852 1.050 -3.348 1.00 0.00 O ATOM 303 CB ARG A 23 5.561 3.223 -0.623 1.00 0.00 C ATOM 304 CG ARG A 23 4.857 4.330 -1.425 1.00 0.00 C ATOM 305 CD ARG A 23 5.452 4.657 -2.800 1.00 0.00 C ATOM 306 NE ARG A 23 5.288 6.086 -3.239 1.00 0.00 N ATOM 307 CZ ARG A 23 4.206 6.918 -3.112 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.170 6.711 -2.257 1.00 0.00 N ATOM 309 NH2 ARG A 23 4.204 8.032 -3.901 1.00 0.00 N ATOM 0 H ARG A 23 6.867 1.331 -2.909 1.00 0.00 H new ATOM 0 HA ARG A 23 5.774 1.179 -0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.000 3.088 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.545 3.602 -0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.815 4.042 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.860 5.241 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.515 4.417 -2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.988 4.009 -3.543 1.00 0.00 H new ATOM 0 HE ARG A 23 6.101 6.496 -3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.164 5.889 -1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.399 7.377 -2.220 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.980 8.206 -4.539 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.426 8.690 -3.852 1.00 0.00 H new ATOM 323 N CYS A 24 3.480 1.276 -1.608 1.00 0.00 N ATOM 324 CA CYS A 24 2.331 0.571 -2.109 1.00 0.00 C ATOM 325 C CYS A 24 1.194 1.563 -2.195 1.00 0.00 C ATOM 326 O CYS A 24 1.092 2.456 -1.355 1.00 0.00 O ATOM 327 CB CYS A 24 2.110 -0.561 -1.080 1.00 0.00 C ATOM 328 SG CYS A 24 0.572 -1.485 -1.122 1.00 0.00 S ATOM 0 H CYS A 24 3.290 1.714 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 24 2.431 0.140 -3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.926 -1.274 -1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.205 -0.125 -0.085 1.00 0.00 H new ATOM 333 N VAL A 25 0.275 1.459 -3.177 1.00 0.00 N ATOM 334 CA VAL A 25 -0.278 2.681 -3.767 1.00 0.00 C ATOM 335 C VAL A 25 -1.363 2.388 -4.809 1.00 0.00 C ATOM 336 O VAL A 25 -1.716 3.204 -5.661 1.00 0.00 O ATOM 337 CB VAL A 25 0.761 3.488 -4.605 1.00 0.00 C ATOM 338 CG1 VAL A 25 1.988 4.013 -3.840 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.296 2.646 -5.776 1.00 0.00 C ATOM 0 H VAL A 25 -0.082 0.583 -3.559 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.638 3.225 -2.894 1.00 0.00 H new ATOM 0 HB VAL A 25 0.187 4.355 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.638 4.557 -4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.661 4.680 -3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.535 3.174 -3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.019 3.231 -6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.780 1.750 -5.388 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.469 2.360 -6.426 1.00 0.00 H new ATOM 349 N ASP A 26 -2.075 1.253 -4.639 1.00 0.00 N ATOM 350 CA ASP A 26 -3.506 1.280 -4.860 1.00 0.00 C ATOM 351 C ASP A 26 -4.148 1.538 -3.508 1.00 0.00 C ATOM 352 O ASP A 26 -3.662 1.166 -2.441 1.00 0.00 O ATOM 353 CB ASP A 26 -4.078 0.009 -5.538 1.00 0.00 C ATOM 354 CG ASP A 26 -5.583 0.068 -5.798 1.00 0.00 C ATOM 355 OD1 ASP A 26 -6.404 -0.761 -5.457 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.974 1.232 -6.416 1.00 0.00 O ATOM 0 H ASP A 26 -1.688 0.351 -4.361 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.738 2.070 -5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.562 -0.149 -6.485 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.862 -0.855 -4.909 1.00 0.00 H new ATOM 362 N VAL A 27 -5.264 2.248 -3.554 1.00 0.00 N ATOM 363 CA VAL A 27 -6.030 2.670 -2.419 1.00 0.00 C ATOM 364 C VAL A 27 -6.987 1.601 -1.929 1.00 0.00 C ATOM 365 O VAL A 27 -7.417 0.718 -2.672 1.00 0.00 O ATOM 366 CB VAL A 27 -6.730 3.938 -2.848 1.00 0.00 C ATOM 367 CG1 VAL A 27 -7.986 3.652 -3.687 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.033 4.814 -1.638 1.00 0.00 C ATOM 0 H VAL A 27 -5.671 2.556 -4.437 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.389 2.853 -1.557 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.053 4.490 -3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.455 4.594 -3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.706 3.100 -4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.688 3.060 -3.100 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.537 5.724 -1.964 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.677 4.270 -0.947 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.102 5.076 -1.136 1.00 0.00 H new ATOM 378 N ARG A 28 -7.317 1.645 -0.630 1.00 0.00 N ATOM 379 CA ARG A 28 -8.366 0.831 -0.072 1.00 0.00 C ATOM 380 C ARG A 28 -9.246 1.732 0.749 1.00 0.00 C ATOM 381 O ARG A 28 -8.860 2.853 1.075 1.00 0.00 O ATOM 382 CB ARG A 28 -7.842 -0.247 0.905 1.00 0.00 C ATOM 383 CG ARG A 28 -6.982 -1.365 0.301 1.00 0.00 C ATOM 384 CD ARG A 28 -5.512 -0.964 0.145 1.00 0.00 C ATOM 385 NE ARG A 28 -4.727 -2.093 -0.448 1.00 0.00 N ATOM 386 CZ ARG A 28 -4.718 -2.403 -1.781 1.00 0.00 C ATOM 387 NH1 ARG A 28 -5.447 -1.705 -2.695 1.00 0.00 N ATOM 388 NH2 ARG A 28 -3.956 -3.448 -2.209 1.00 0.00 N ATOM 0 H ARG A 28 -6.855 2.250 0.049 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.872 0.340 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.258 0.251 1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.699 -0.706 1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.047 -2.250 0.934 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.384 -1.640 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.434 -0.083 -0.492 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.097 -0.693 1.116 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.164 -2.666 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.026 -0.921 -2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.414 -1.966 -3.680 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.405 -3.985 -1.540 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.937 -3.694 -3.199 1.00 0.00 H new ATOM 402 N GLU A 29 -10.442 1.244 1.132 1.00 0.00 N ATOM 403 CA GLU A 29 -11.121 1.620 2.356 1.00 0.00 C ATOM 404 C GLU A 29 -10.258 1.483 3.606 1.00 0.00 C ATOM 405 O GLU A 29 -10.113 2.393 4.418 1.00 0.00 O ATOM 406 CB GLU A 29 -12.486 0.904 2.556 1.00 0.00 C ATOM 407 CG GLU A 29 -12.920 -0.200 1.555 1.00 0.00 C ATOM 408 CD GLU A 29 -12.185 -1.522 1.767 1.00 0.00 C ATOM 409 OE1 GLU A 29 -11.014 -1.627 2.076 1.00 0.00 O ATOM 410 OE2 GLU A 29 -12.987 -2.615 1.571 1.00 0.00 O ATOM 0 H GLU A 29 -10.962 0.564 0.577 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.326 2.682 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -12.480 0.459 3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -13.261 1.670 2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.993 -0.368 1.651 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.742 0.149 0.538 1.00 0.00 H new ATOM 418 N SER A 30 -9.742 0.257 3.792 1.00 0.00 N ATOM 419 CA SER A 30 -8.828 -0.197 4.838 1.00 0.00 C ATOM 420 C SER A 30 -7.510 0.530 5.014 1.00 0.00 C ATOM 421 O SER A 30 -6.755 0.771 4.074 1.00 0.00 O ATOM 422 CB SER A 30 -8.445 -1.696 4.739 1.00 0.00 C ATOM 423 OG SER A 30 -9.594 -2.529 4.898 1.00 0.00 O ATOM 0 H SER A 30 -9.978 -0.504 3.155 1.00 0.00 H new ATOM 0 HA SER A 30 -9.462 0.031 5.695 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.979 -1.893 3.773 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.707 -1.938 5.504 1.00 0.00 H new ATOM 0 HG SER A 30 -10.198 -2.402 4.137 1.00 0.00 H new ATOM 429 N CYS A 31 -7.180 0.839 6.285 1.00 0.00 N ATOM 430 CA CYS A 31 -5.899 1.404 6.685 1.00 0.00 C ATOM 431 C CYS A 31 -4.898 0.275 6.953 1.00 0.00 C ATOM 432 O CYS A 31 -4.983 -0.787 6.345 1.00 0.00 O ATOM 433 CB CYS A 31 -6.084 2.406 7.859 1.00 0.00 C ATOM 434 SG CYS A 31 -4.655 3.470 8.299 1.00 0.00 S ATOM 0 H CYS A 31 -7.817 0.695 7.068 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.472 1.997 5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.925 3.056 7.617 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.365 1.837 8.745 1.00 0.00 H new ATOM 439 N HIS A 32 -3.860 0.458 7.800 1.00 0.00 N ATOM 440 CA HIS A 32 -2.754 -0.488 7.867 1.00 0.00 C ATOM 441 C HIS A 32 -1.678 -0.148 8.890 1.00 0.00 C ATOM 442 O HIS A 32 -0.875 0.762 8.694 1.00 0.00 O ATOM 443 CB HIS A 32 -2.029 -0.688 6.495 1.00 0.00 C ATOM 444 CG HIS A 32 -2.053 0.498 5.579 1.00 0.00 C ATOM 445 ND1 HIS A 32 -1.689 1.741 6.007 1.00 0.00 N ATOM 446 CD2 HIS A 32 -2.482 0.626 4.300 1.00 0.00 C ATOM 447 CE1 HIS A 32 -1.915 2.601 5.036 1.00 0.00 C ATOM 448 NE2 HIS A 32 -2.392 1.956 3.983 1.00 0.00 N ATOM 0 H HIS A 32 -3.777 1.250 8.437 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.259 -1.403 8.176 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.990 -0.957 6.687 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.487 -1.533 5.981 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.306 1.966 6.925 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.828 -0.168 3.655 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.739 3.665 5.090 1.00 0.00 H new ATOM 457 N SER A 33 -1.552 -0.977 9.946 1.00 0.00 N ATOM 458 CA SER A 33 -0.446 -0.998 10.916 1.00 0.00 C ATOM 459 C SER A 33 0.862 -1.429 10.290 1.00 0.00 C ATOM 460 O SER A 33 1.937 -1.292 10.864 1.00 0.00 O ATOM 461 CB SER A 33 -0.641 -2.035 12.061 1.00 0.00 C ATOM 462 OG SER A 33 -1.546 -1.572 13.058 1.00 0.00 O ATOM 0 H SER A 33 -2.257 -1.685 10.153 1.00 0.00 H new ATOM 0 HA SER A 33 -0.432 0.027 11.286 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.012 -2.970 11.642 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.323 -2.252 12.521 1.00 0.00 H new ATOM 0 HG SER A 33 -1.641 -2.254 13.756 1.00 0.00 H new ATOM 468 N ALA A 34 0.807 -1.982 9.068 1.00 0.00 N ATOM 469 CA ALA A 34 1.929 -2.450 8.301 1.00 0.00 C ATOM 470 C ALA A 34 2.823 -1.351 7.749 1.00 0.00 C ATOM 471 O ALA A 34 3.823 -1.607 7.083 1.00 0.00 O ATOM 472 CB ALA A 34 1.365 -3.231 7.104 1.00 0.00 C ATOM 0 H ALA A 34 -0.078 -2.113 8.579 1.00 0.00 H new ATOM 0 HA ALA A 34 2.547 -3.046 8.973 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.187 -3.605 6.494 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.770 -4.070 7.465 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.737 -2.573 6.503 1.00 0.00 H new ATOM 478 N CYS A 35 2.443 -0.089 7.961 1.00 0.00 N ATOM 479 CA CYS A 35 3.113 1.026 7.350 1.00 0.00 C ATOM 480 C CYS A 35 3.109 2.238 8.264 1.00 0.00 C ATOM 481 O CYS A 35 2.572 2.210 9.371 1.00 0.00 O ATOM 482 CB CYS A 35 2.368 1.309 6.029 1.00 0.00 C ATOM 483 SG CYS A 35 3.409 2.096 4.771 1.00 0.00 S ATOM 0 H CYS A 35 1.662 0.173 8.562 1.00 0.00 H new ATOM 0 HA CYS A 35 4.162 0.799 7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.977 0.372 5.633 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.511 1.950 6.234 1.00 0.00 H new ATOM 488 N ASP A 36 3.724 3.352 7.826 1.00 0.00 N ATOM 489 CA ASP A 36 3.713 4.615 8.543 1.00 0.00 C ATOM 490 C ASP A 36 2.512 5.414 8.028 1.00 0.00 C ATOM 491 O ASP A 36 1.428 4.852 7.897 1.00 0.00 O ATOM 492 CB ASP A 36 5.061 5.370 8.402 1.00 0.00 C ATOM 493 CG ASP A 36 6.197 4.377 8.302 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.706 4.034 7.255 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.496 3.773 9.486 1.00 0.00 O ATOM 0 H ASP A 36 4.246 3.388 6.951 1.00 0.00 H new ATOM 0 HA ASP A 36 3.605 4.453 9.616 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.042 6.005 7.516 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.213 6.025 9.260 1.00 0.00 H new ATOM 501 N LYS A 37 2.681 6.712 7.706 1.00 0.00 N ATOM 502 CA LYS A 37 1.696 7.661 7.208 1.00 0.00 C ATOM 503 C LYS A 37 0.531 7.172 6.344 1.00 0.00 C ATOM 504 O LYS A 37 0.562 7.229 5.114 1.00 0.00 O ATOM 505 CB LYS A 37 2.463 8.764 6.439 1.00 0.00 C ATOM 506 CG LYS A 37 1.682 10.040 6.094 1.00 0.00 C ATOM 507 CD LYS A 37 1.045 10.735 7.303 1.00 0.00 C ATOM 508 CE LYS A 37 0.485 12.122 6.972 1.00 0.00 C ATOM 509 NZ LYS A 37 -0.116 12.724 8.180 1.00 0.00 N ATOM 0 H LYS A 37 3.597 7.151 7.801 1.00 0.00 H new ATOM 0 HA LYS A 37 1.180 7.986 8.111 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.333 9.048 7.031 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.837 8.333 5.510 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.354 10.741 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.899 9.790 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.242 10.109 7.693 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.789 10.829 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.280 12.764 6.593 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.264 12.043 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.494 13.665 7.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.887 12.116 8.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.609 12.815 8.920 1.00 0.00 H new ATOM 523 N CYS A 38 -0.548 6.696 6.994 1.00 0.00 N ATOM 524 CA CYS A 38 -1.794 6.306 6.384 1.00 0.00 C ATOM 525 C CYS A 38 -2.677 7.520 6.257 1.00 0.00 C ATOM 526 O CYS A 38 -3.200 8.059 7.236 1.00 0.00 O ATOM 527 CB CYS A 38 -2.472 5.230 7.273 1.00 0.00 C ATOM 528 SG CYS A 38 -4.048 4.514 6.664 1.00 0.00 S ATOM 0 H CYS A 38 -0.555 6.574 8.007 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.622 5.889 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.763 4.414 7.417 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.656 5.669 8.254 1.00 0.00 H new ATOM 533 N VAL A 39 -2.832 8.005 5.023 1.00 0.00 N ATOM 534 CA VAL A 39 -3.616 9.162 4.722 1.00 0.00 C ATOM 535 C VAL A 39 -4.921 8.643 4.183 1.00 0.00 C ATOM 536 O VAL A 39 -4.916 7.807 3.279 1.00 0.00 O ATOM 537 CB VAL A 39 -2.894 9.964 3.681 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.565 11.324 3.541 1.00 0.00 C ATOM 539 CG2 VAL A 39 -1.463 10.226 4.161 1.00 0.00 C ATOM 0 H VAL A 39 -2.399 7.582 4.202 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.783 9.800 5.590 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.906 9.419 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -3.043 11.911 2.785 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.604 11.188 3.242 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.528 11.848 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.929 10.809 3.411 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.490 10.780 5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.951 9.276 4.315 1.00 0.00 H new ATOM 549 N CYS A 40 -6.061 9.023 4.784 1.00 0.00 N ATOM 550 CA CYS A 40 -7.310 8.390 4.455 1.00 0.00 C ATOM 551 C CYS A 40 -8.485 9.307 4.589 1.00 0.00 C ATOM 552 O CYS A 40 -9.296 9.214 5.513 1.00 0.00 O ATOM 553 CB CYS A 40 -7.473 7.159 5.337 1.00 0.00 C ATOM 554 SG CYS A 40 -8.706 5.992 4.713 1.00 0.00 S ATOM 0 H CYS A 40 -6.125 9.758 5.489 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.282 8.103 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.512 6.651 5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.757 7.475 6.341 1.00 0.00 H new ATOM 559 N ALA A 41 -8.586 10.241 3.648 1.00 0.00 N ATOM 560 CA ALA A 41 -9.659 11.210 3.608 1.00 0.00 C ATOM 561 C ALA A 41 -11.015 10.597 3.331 1.00 0.00 C ATOM 562 O ALA A 41 -11.150 9.598 2.628 1.00 0.00 O ATOM 563 CB ALA A 41 -9.380 12.351 2.626 1.00 0.00 C ATOM 0 H ALA A 41 -7.914 10.341 2.887 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.695 11.627 4.615 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.216 13.051 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.469 12.871 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.257 11.945 1.622 1.00 0.00 H new ATOM 569 N TYR A 42 -12.059 11.209 3.900 1.00 0.00 N ATOM 570 CA TYR A 42 -13.378 10.653 4.109 1.00 0.00 C ATOM 571 C TYR A 42 -14.329 10.732 2.929 1.00 0.00 C ATOM 572 O TYR A 42 -15.526 10.993 3.046 1.00 0.00 O ATOM 573 CB TYR A 42 -13.978 11.266 5.393 1.00 0.00 C ATOM 574 CG TYR A 42 -13.681 12.747 5.478 1.00 0.00 C ATOM 575 CD1 TYR A 42 -14.338 13.664 4.639 1.00 0.00 C ATOM 576 CD2 TYR A 42 -12.644 13.214 6.303 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.943 15.009 4.604 1.00 0.00 C ATOM 578 CE2 TYR A 42 -12.257 14.558 6.277 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.890 15.451 5.412 1.00 0.00 C ATOM 580 OH TYR A 42 -12.403 16.769 5.318 1.00 0.00 O ATOM 0 H TYR A 42 -11.989 12.166 4.245 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.245 9.578 4.226 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -15.056 11.107 5.407 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.570 10.759 6.267 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -15.154 13.330 4.016 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.139 12.527 6.966 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.452 15.704 3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.467 14.905 6.927 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.671 16.894 5.958 1.00 0.00 H new ATOM 590 N SER A 43 -13.768 10.439 1.759 1.00 0.00 N ATOM 591 CA SER A 43 -14.408 10.150 0.492 1.00 0.00 C ATOM 592 C SER A 43 -15.328 8.933 0.515 1.00 0.00 C ATOM 593 O SER A 43 -15.885 8.523 1.533 1.00 0.00 O ATOM 594 CB SER A 43 -13.332 9.942 -0.607 1.00 0.00 C ATOM 595 OG SER A 43 -12.427 11.042 -0.668 1.00 0.00 O ATOM 0 H SER A 43 -12.753 10.395 1.673 1.00 0.00 H new ATOM 0 HA SER A 43 -15.036 11.014 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.778 9.025 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.818 9.816 -1.574 1.00 0.00 H new ATOM 0 HG SER A 43 -11.761 10.879 -1.368 1.00 0.00 H new ATOM 601 N ASN A 44 -15.472 8.265 -0.637 1.00 0.00 N ATOM 602 CA ASN A 44 -16.336 7.142 -0.821 1.00 0.00 C ATOM 603 C ASN A 44 -15.716 6.211 -1.870 1.00 0.00 C ATOM 604 O ASN A 44 -15.744 6.489 -3.074 1.00 0.00 O ATOM 605 CB ASN A 44 -17.689 7.699 -1.303 1.00 0.00 C ATOM 606 CG ASN A 44 -18.738 6.619 -1.453 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.213 6.363 -2.563 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.123 5.965 -0.343 1.00 0.00 N ATOM 0 H ASN A 44 -14.962 8.518 -1.483 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.474 6.571 0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.043 8.449 -0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.551 8.203 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.829 5.231 -0.402 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.709 6.203 0.558 1.00 0.00 H new ATOM 615 N PRO A 45 -15.128 5.099 -1.440 1.00 0.00 N ATOM 616 CA PRO A 45 -14.747 4.800 -0.056 1.00 0.00 C ATOM 617 C PRO A 45 -13.643 5.726 0.431 1.00 0.00 C ATOM 618 O PRO A 45 -13.025 6.374 -0.418 1.00 0.00 O ATOM 619 CB PRO A 45 -14.262 3.347 -0.136 1.00 0.00 C ATOM 620 CG PRO A 45 -13.748 3.179 -1.562 1.00 0.00 C ATOM 621 CD PRO A 45 -14.675 4.075 -2.377 1.00 0.00 C ATOM 0 HA PRO A 45 -15.565 4.941 0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.475 3.153 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.072 2.649 0.076 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -12.707 3.488 -1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.802 2.141 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.152 4.518 -3.224 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.515 3.510 -2.782 1.00 0.00 H new ATOM 629 N PRO A 46 -13.355 5.873 1.720 1.00 0.00 N ATOM 630 CA PRO A 46 -12.288 6.753 2.169 1.00 0.00 C ATOM 631 C PRO A 46 -10.953 6.256 1.674 1.00 0.00 C ATOM 632 O PRO A 46 -10.788 5.062 1.441 1.00 0.00 O ATOM 633 CB PRO A 46 -12.393 6.703 3.688 1.00 0.00 C ATOM 634 CG PRO A 46 -12.942 5.310 3.968 1.00 0.00 C ATOM 635 CD PRO A 46 -13.939 5.112 2.827 1.00 0.00 C ATOM 0 HA PRO A 46 -12.375 7.771 1.790 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.423 6.853 4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.057 7.479 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.157 4.554 3.956 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.425 5.253 4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.052 4.058 2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.929 5.485 3.091 1.00 0.00 H new ATOM 643 N GLN A 47 -10.013 7.163 1.382 1.00 0.00 N ATOM 644 CA GLN A 47 -8.959 6.820 0.452 1.00 0.00 C ATOM 645 C GLN A 47 -7.664 6.501 1.143 1.00 0.00 C ATOM 646 O GLN A 47 -6.726 7.289 1.156 1.00 0.00 O ATOM 647 CB GLN A 47 -8.826 7.903 -0.646 1.00 0.00 C ATOM 648 CG GLN A 47 -10.030 7.932 -1.616 1.00 0.00 C ATOM 649 CD GLN A 47 -10.046 6.717 -2.543 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.404 6.699 -3.597 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.767 5.659 -2.126 1.00 0.00 N ATOM 0 H GLN A 47 -9.968 8.106 1.767 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.240 5.894 -0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.723 8.880 -0.174 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.913 7.726 -1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.957 7.963 -1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.993 8.843 -2.213 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.286 5.709 -1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.794 4.808 -2.687 1.00 0.00 H new ATOM 660 N CYS A 48 -7.586 5.298 1.734 1.00 0.00 N ATOM 661 CA CYS A 48 -6.481 4.893 2.581 1.00 0.00 C ATOM 662 C CYS A 48 -5.275 4.441 1.793 1.00 0.00 C ATOM 663 O CYS A 48 -5.293 3.461 1.036 1.00 0.00 O ATOM 664 CB CYS A 48 -6.835 3.784 3.600 1.00 0.00 C ATOM 665 SG CYS A 48 -7.781 4.245 5.089 1.00 0.00 S ATOM 0 H CYS A 48 -8.303 4.580 1.628 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.244 5.802 3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.400 3.016 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.903 3.325 3.928 1.00 0.00 H new ATOM 670 N GLN A 49 -4.175 5.185 1.978 1.00 0.00 N ATOM 671 CA GLN A 49 -2.929 4.930 1.324 1.00 0.00 C ATOM 672 C GLN A 49 -1.756 5.312 2.195 1.00 0.00 C ATOM 673 O GLN A 49 -1.790 6.308 2.912 1.00 0.00 O ATOM 674 CB GLN A 49 -2.916 5.708 -0.005 1.00 0.00 C ATOM 675 CG GLN A 49 -2.634 4.782 -1.202 1.00 0.00 C ATOM 676 CD GLN A 49 -2.760 5.509 -2.532 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.812 5.578 -3.313 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.962 6.049 -2.825 1.00 0.00 N ATOM 0 H GLN A 49 -4.149 5.991 2.603 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.831 3.862 1.129 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.876 6.204 -0.146 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.157 6.489 0.038 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.630 4.367 -1.110 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.329 3.942 -1.181 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.730 5.976 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.102 6.530 -3.714 1.00 0.00 H new ATOM 687 N CYS A 50 -0.679 4.506 2.172 1.00 0.00 N ATOM 688 CA CYS A 50 0.532 4.802 2.917 1.00 0.00 C ATOM 689 C CYS A 50 1.563 5.514 2.064 1.00 0.00 C ATOM 690 O CYS A 50 2.288 4.923 1.268 1.00 0.00 O ATOM 691 CB CYS A 50 1.144 3.550 3.574 1.00 0.00 C ATOM 692 SG CYS A 50 2.587 3.919 4.620 1.00 0.00 S ATOM 0 H CYS A 50 -0.635 3.639 1.636 1.00 0.00 H new ATOM 0 HA CYS A 50 0.231 5.477 3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.383 3.056 4.178 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.439 2.847 2.795 1.00 0.00 H new ATOM 697 N TYR A 51 1.631 6.837 2.250 1.00 0.00 N ATOM 698 CA TYR A 51 2.549 7.789 1.647 1.00 0.00 C ATOM 699 C TYR A 51 4.038 7.447 1.739 1.00 0.00 C ATOM 700 O TYR A 51 4.852 7.839 0.908 1.00 0.00 O ATOM 701 CB TYR A 51 2.281 9.207 2.224 1.00 0.00 C ATOM 702 CG TYR A 51 1.134 9.949 1.546 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.116 9.354 1.251 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.292 11.314 1.226 1.00 0.00 C ATOM 705 CE1 TYR A 51 -1.144 10.087 0.653 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.258 12.045 0.632 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.966 11.435 0.356 1.00 0.00 C ATOM 708 OH TYR A 51 -2.023 12.171 -0.204 1.00 0.00 O ATOM 0 H TYR A 51 0.983 7.303 2.885 1.00 0.00 H new ATOM 0 HA TYR A 51 2.336 7.746 0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.064 9.119 3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.189 9.802 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.278 8.314 1.493 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.229 11.804 1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.082 9.605 0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.408 13.086 0.386 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.736 13.097 -0.350 1.00 0.00 H new ATOM 718 N ASP A 52 4.432 6.762 2.824 1.00 0.00 N ATOM 719 CA ASP A 52 5.819 6.656 3.260 1.00 0.00 C ATOM 720 C ASP A 52 6.610 5.558 2.544 1.00 0.00 C ATOM 721 O ASP A 52 6.167 4.417 2.410 1.00 0.00 O ATOM 722 CB ASP A 52 5.864 6.460 4.803 1.00 0.00 C ATOM 723 CG ASP A 52 7.199 6.864 5.416 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.312 6.636 4.979 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.024 7.568 6.570 1.00 0.00 O ATOM 0 H ASP A 52 3.780 6.261 3.427 1.00 0.00 H new ATOM 0 HA ASP A 52 6.311 7.590 2.987 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.068 7.046 5.261 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.665 5.414 5.037 1.00 0.00 H new ATOM 731 N THR A 53 7.827 5.887 2.077 1.00 0.00 N ATOM 732 CA THR A 53 8.730 4.982 1.375 1.00 0.00 C ATOM 733 C THR A 53 9.755 4.318 2.280 1.00 0.00 C ATOM 734 O THR A 53 10.665 4.960 2.792 1.00 0.00 O ATOM 735 CB THR A 53 9.490 5.636 0.232 1.00 0.00 C ATOM 736 OG1 THR A 53 10.164 6.815 0.658 1.00 0.00 O ATOM 737 CG2 THR A 53 8.508 6.015 -0.876 1.00 0.00 C ATOM 0 H THR A 53 8.215 6.824 2.186 1.00 0.00 H new ATOM 0 HA THR A 53 8.050 4.229 0.977 1.00 0.00 H new ATOM 0 HB THR A 53 10.230 4.921 -0.129 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.613 6.645 1.512 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.050 6.484 -1.697 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.005 5.119 -1.238 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.768 6.713 -0.484 1.00 0.00 H new ATOM 745 N HIS A 54 9.611 2.996 2.483 1.00 0.00 N ATOM 746 CA HIS A 54 10.503 2.119 3.221 1.00 0.00 C ATOM 747 C HIS A 54 10.527 0.725 2.604 1.00 0.00 C ATOM 748 O HIS A 54 11.577 0.199 2.254 1.00 0.00 O ATOM 749 CB HIS A 54 10.166 2.030 4.735 1.00 0.00 C ATOM 750 CG HIS A 54 8.759 1.652 5.065 1.00 0.00 C ATOM 751 ND1 HIS A 54 8.179 0.485 5.430 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 7.769 2.572 4.933 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 6.830 0.716 5.493 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 6.617 1.989 5.189 1.00 0.00 N flip ATOM 0 H HIS A 54 8.810 2.490 2.105 1.00 0.00 H new ATOM 0 HA HIS A 54 11.494 2.566 3.146 1.00 0.00 H new ATOM 0 HB2 HIS A 54 10.835 1.303 5.195 1.00 0.00 H new ATOM 0 HB3 HIS A 54 10.380 2.995 5.193 1.00 0.00 H new ATOM 0 HD2 HIS A 54 7.904 3.609 4.663 1.00 0.00 H new ATOM 0 HE1 HIS A 54 6.073 -0.011 5.746 1.00 0.00 H new ATOM 0 HE2 HIS A 54 5.705 2.444 5.158 1.00 0.00 H new ATOM 763 N LYS A 55 9.347 0.075 2.494 1.00 0.00 N ATOM 764 CA LYS A 55 9.179 -1.313 2.104 1.00 0.00 C ATOM 765 C LYS A 55 9.450 -1.689 0.643 1.00 0.00 C ATOM 766 O LYS A 55 9.924 -0.903 -0.169 1.00 0.00 O ATOM 767 CB LYS A 55 7.749 -1.775 2.528 1.00 0.00 C ATOM 768 CG LYS A 55 6.585 -1.342 1.610 1.00 0.00 C ATOM 769 CD LYS A 55 5.232 -2.032 1.872 1.00 0.00 C ATOM 770 CE LYS A 55 4.412 -1.453 3.031 1.00 0.00 C ATOM 771 NZ LYS A 55 5.006 -1.810 4.335 1.00 0.00 N ATOM 0 H LYS A 55 8.458 0.537 2.686 1.00 0.00 H new ATOM 0 HA LYS A 55 9.973 -1.842 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.747 -2.863 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.552 -1.397 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.448 -0.265 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.873 -1.530 0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.633 -1.977 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.414 -3.088 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 55 4.360 -0.368 2.937 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.390 -1.827 2.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.450 -1.377 5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.002 -2.844 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.985 -1.461 4.378 1.00 0.00 H new ATOM 785 N PHE A 56 9.125 -2.947 0.295 1.00 0.00 N ATOM 786 CA PHE A 56 9.146 -3.555 -1.024 1.00 0.00 C ATOM 787 C PHE A 56 7.704 -3.911 -1.421 1.00 0.00 C ATOM 788 O PHE A 56 6.755 -3.619 -0.695 1.00 0.00 O ATOM 789 CB PHE A 56 10.079 -4.802 -0.998 1.00 0.00 C ATOM 790 CG PHE A 56 9.821 -5.653 0.223 1.00 0.00 C ATOM 791 CD1 PHE A 56 8.774 -6.586 0.221 1.00 0.00 C ATOM 792 CD2 PHE A 56 10.539 -5.445 1.417 1.00 0.00 C ATOM 793 CE1 PHE A 56 8.439 -7.284 1.385 1.00 0.00 C ATOM 794 CE2 PHE A 56 10.213 -6.149 2.581 1.00 0.00 C ATOM 795 CZ PHE A 56 9.162 -7.072 2.565 1.00 0.00 C ATOM 0 H PHE A 56 8.815 -3.614 1.002 1.00 0.00 H new ATOM 0 HA PHE A 56 9.542 -2.867 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.921 -5.396 -1.898 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.120 -4.480 -1.007 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.221 -6.767 -0.689 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.351 -4.733 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.620 -7.988 1.374 1.00 0.00 H new ATOM 0 HE2 PHE A 56 10.771 -5.980 3.490 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.909 -7.620 3.461 1.00 0.00 H new ATOM 805 N CYS A 57 7.449 -4.546 -2.583 1.00 0.00 N ATOM 806 CA CYS A 57 6.084 -4.869 -2.981 1.00 0.00 C ATOM 807 C CYS A 57 5.581 -6.171 -2.378 1.00 0.00 C ATOM 808 O CYS A 57 6.280 -7.179 -2.298 1.00 0.00 O ATOM 809 CB CYS A 57 5.898 -4.892 -4.517 1.00 0.00 C ATOM 810 SG CYS A 57 4.158 -4.780 -5.072 1.00 0.00 S ATOM 0 H CYS A 57 8.166 -4.838 -3.247 1.00 0.00 H new ATOM 0 HA CYS A 57 5.478 -4.058 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.459 -4.064 -4.951 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.333 -5.811 -4.909 1.00 0.00 H new ATOM 815 N TYR A 58 4.323 -6.149 -1.916 1.00 0.00 N ATOM 816 CA TYR A 58 3.677 -7.242 -1.213 1.00 0.00 C ATOM 817 C TYR A 58 2.536 -7.896 -1.968 1.00 0.00 C ATOM 818 O TYR A 58 1.968 -7.368 -2.926 1.00 0.00 O ATOM 819 CB TYR A 58 3.038 -6.715 0.092 1.00 0.00 C ATOM 820 CG TYR A 58 3.950 -6.903 1.250 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.993 -5.999 1.497 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.731 -7.958 2.147 1.00 0.00 C ATOM 823 CE1 TYR A 58 5.758 -6.108 2.665 1.00 0.00 C ATOM 824 CE2 TYR A 58 4.505 -8.078 3.299 1.00 0.00 C ATOM 825 CZ TYR A 58 5.518 -7.154 3.566 1.00 0.00 C ATOM 826 OH TYR A 58 6.285 -7.275 4.739 1.00 0.00 O ATOM 0 H TYR A 58 3.715 -5.338 -2.030 1.00 0.00 H new ATOM 0 HA TYR A 58 4.471 -7.973 -1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.799 -5.657 -0.018 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.099 -7.236 0.277 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.207 -5.216 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.957 -8.683 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.534 -5.385 2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.321 -8.889 3.988 1.00 0.00 H new ATOM 0 HH TYR A 58 7.238 -7.242 4.512 1.00 0.00 H new ATOM 836 N LYS A 59 2.159 -9.087 -1.467 1.00 0.00 N ATOM 837 CA LYS A 59 0.864 -9.733 -1.569 1.00 0.00 C ATOM 838 C LYS A 59 -0.348 -8.873 -1.194 1.00 0.00 C ATOM 839 O LYS A 59 -0.243 -7.796 -0.608 1.00 0.00 O ATOM 840 CB LYS A 59 0.886 -11.080 -0.812 1.00 0.00 C ATOM 841 CG LYS A 59 1.918 -12.068 -1.390 1.00 0.00 C ATOM 842 CD LYS A 59 2.051 -13.344 -0.551 1.00 0.00 C ATOM 843 CE LYS A 59 3.384 -14.078 -0.741 1.00 0.00 C ATOM 844 NZ LYS A 59 3.578 -14.504 -2.142 1.00 0.00 N ATOM 0 H LYS A 59 2.818 -9.659 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 59 0.710 -9.911 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.111 -10.898 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.105 -11.531 -0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.629 -12.335 -2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.889 -11.577 -1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.936 -13.088 0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.235 -14.021 -0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.204 -13.426 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.416 -14.950 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.489 -14.997 -2.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.808 -15.146 -2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.573 -13.669 -2.763 1.00 0.00 H new ATOM 858 N ALA A 60 -1.553 -9.318 -1.577 1.00 0.00 N ATOM 859 CA ALA A 60 -2.709 -8.469 -1.732 1.00 0.00 C ATOM 860 C ALA A 60 -3.756 -8.369 -0.634 1.00 0.00 C ATOM 861 O ALA A 60 -3.801 -9.127 0.329 1.00 0.00 O ATOM 862 CB ALA A 60 -3.336 -8.852 -3.080 1.00 0.00 C ATOM 0 H ALA A 60 -1.739 -10.298 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.320 -7.453 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.221 -8.241 -3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.613 -8.683 -3.878 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.619 -9.904 -3.064 1.00 0.00 H new ATOM 868 N CYS A 61 -4.639 -7.363 -0.795 1.00 0.00 N ATOM 869 CA CYS A 61 -5.807 -7.061 0.036 1.00 0.00 C ATOM 870 C CYS A 61 -7.055 -7.568 -0.659 1.00 0.00 C ATOM 871 O CYS A 61 -8.179 -7.098 -0.481 1.00 0.00 O ATOM 872 CB CYS A 61 -5.935 -5.524 0.260 1.00 0.00 C ATOM 873 SG CYS A 61 -6.034 -5.081 2.021 1.00 0.00 S ATOM 0 H CYS A 61 -4.542 -6.699 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.688 -7.550 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.078 -5.022 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.824 -5.158 -0.254 1.00 0.00 H new ATOM 878 N HIS A 62 -6.841 -8.576 -1.509 1.00 0.00 N ATOM 879 CA HIS A 62 -7.713 -8.983 -2.585 1.00 0.00 C ATOM 880 C HIS A 62 -8.604 -10.125 -2.143 1.00 0.00 C ATOM 881 O HIS A 62 -8.723 -11.175 -2.772 1.00 0.00 O ATOM 882 CB HIS A 62 -6.832 -9.270 -3.828 1.00 0.00 C ATOM 883 CG HIS A 62 -7.450 -9.914 -5.015 1.00 0.00 C ATOM 884 ND1 HIS A 62 -8.726 -9.653 -5.392 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.906 -10.714 -5.958 1.00 0.00 C ATOM 886 CE1 HIS A 62 -8.961 -10.283 -6.529 1.00 0.00 C ATOM 887 NE2 HIS A 62 -7.867 -10.927 -6.902 1.00 0.00 N ATOM 0 H HIS A 62 -6.003 -9.155 -1.451 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.412 -8.196 -2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -6.403 -8.322 -4.154 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -6.003 -9.900 -3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.901 -11.110 -5.963 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -9.897 -10.274 -7.068 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -7.761 -11.486 -7.749 1.00 0.00 H new