USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 438 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 38 CYS SG : rot -133:sc= 0.571! USER MOD Set 1.2: A 41 CYS SG : rot -156:sc= -9.36! USER MOD Set 1.3: A 43 GLN : amide:sc= 1.02 K(o=-17,f=-19) USER MOD Set 1.4: A 59 CYS SG : rot -50:sc= -5.43! USER MOD Set 1.5: A 61 HIS : no HE2:sc= -3.99! C(o=-17!,f=-19!) USER MOD Set 1.6: A 65 MET CE :methyl 144:sc= -0.192 (180deg=-0.331) USER MOD Set 2.1: A 26 SER OG : rot -37:sc= 0.0835 USER MOD Set 2.2: A 27 ASN : amide:sc= -7.37! C(o=-7.2!,f=-7.3!) USER MOD Set 2.3: A 31 TYR OH : rot -3:sc= 0.0925 USER MOD Set 3.1: A 10 CYS SG : rot 178:sc= -0.916 USER MOD Set 3.2: A 13 CYS SG : rot -132:sc= -4.64! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -4.9! C(o=-15!,f=-18!) USER MOD Set 3.4: A 35 CYS SG : rot 147:sc= -4.2! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= 0.217 (180deg=-0.0229) USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0244) USER MOD Single : A 25 ASN : amide:sc= -0.601 K(o=-0.6,f=-2.5) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0.28) USER MOD Single : A 40 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.1) USER MOD Single : A 44 GLN :FLIP amide:sc= -1.15! C(o=-2.3!,f=-1.1!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 170:sc= -0.415 (180deg=-0.514) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.317 -14.405 -8.250 1.00 0.00 N ATOM 93 CA ALA A 8 3.439 -12.919 -8.172 1.00 0.00 C ATOM 94 C ALA A 8 2.128 -12.272 -8.629 1.00 0.00 C ATOM 95 O ALA A 8 1.699 -12.447 -9.755 1.00 0.00 O ATOM 96 CB ALA A 8 4.583 -12.456 -9.078 1.00 0.00 C ATOM 0 HA ALA A 8 3.647 -12.624 -7.144 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.674 -11.371 -9.023 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.515 -12.916 -8.750 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.375 -12.751 -10.106 1.00 0.00 H new ATOM 102 N THR A 9 1.493 -11.524 -7.764 1.00 0.00 N ATOM 103 CA THR A 9 0.210 -10.858 -8.140 1.00 0.00 C ATOM 104 C THR A 9 0.306 -9.360 -7.836 1.00 0.00 C ATOM 105 O THR A 9 1.109 -8.930 -7.031 1.00 0.00 O ATOM 106 CB THR A 9 -0.942 -11.471 -7.337 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.589 -11.515 -5.961 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.225 -12.890 -7.837 1.00 0.00 C ATOM 0 H THR A 9 1.809 -11.345 -6.811 1.00 0.00 H new ATOM 0 HA THR A 9 0.025 -11.002 -9.204 1.00 0.00 H new ATOM 0 HB THR A 9 -1.835 -10.860 -7.466 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.326 -11.905 -5.447 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.045 -13.321 -7.263 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.499 -12.856 -8.892 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.333 -13.504 -7.713 1.00 0.00 H new ATOM 116 N CYS A 10 -0.505 -8.563 -8.486 1.00 0.00 N ATOM 117 CA CYS A 10 -0.464 -7.085 -8.258 1.00 0.00 C ATOM 118 C CYS A 10 -0.853 -6.755 -6.822 1.00 0.00 C ATOM 119 O CYS A 10 -1.338 -7.586 -6.085 1.00 0.00 O ATOM 120 CB CYS A 10 -1.428 -6.399 -9.224 1.00 0.00 C ATOM 121 SG CYS A 10 -1.116 -4.617 -9.256 1.00 0.00 S ATOM 0 H CYS A 10 -1.197 -8.874 -9.168 1.00 0.00 H new ATOM 0 HA CYS A 10 0.551 -6.727 -8.433 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.309 -6.815 -10.225 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.457 -6.590 -8.920 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.906 -4.054 -10.121 1.00 0.00 H new ATOM 126 N GLU A 11 -0.623 -5.541 -6.421 1.00 0.00 N ATOM 127 CA GLU A 11 -0.952 -5.128 -5.033 1.00 0.00 C ATOM 128 C GLU A 11 -2.391 -4.606 -4.968 1.00 0.00 C ATOM 129 O GLU A 11 -3.241 -5.175 -4.311 1.00 0.00 O ATOM 130 CB GLU A 11 0.021 -4.019 -4.626 1.00 0.00 C ATOM 131 CG GLU A 11 -0.236 -3.593 -3.172 1.00 0.00 C ATOM 132 CD GLU A 11 -1.470 -2.688 -3.090 1.00 0.00 C ATOM 133 OE1 GLU A 11 -1.427 -1.604 -3.646 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.437 -3.094 -2.468 1.00 0.00 O ATOM 0 H GLU A 11 -0.216 -4.808 -7.002 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.864 -5.978 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.048 -4.369 -4.734 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.095 -3.162 -5.289 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.382 -4.475 -2.548 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.635 -3.067 -2.781 1.00 0.00 H new ATOM 141 N ARG A 12 -2.655 -3.510 -5.627 1.00 0.00 N ATOM 142 CA ARG A 12 -4.023 -2.911 -5.597 1.00 0.00 C ATOM 143 C ARG A 12 -5.011 -3.728 -6.438 1.00 0.00 C ATOM 144 O ARG A 12 -6.183 -3.408 -6.497 1.00 0.00 O ATOM 145 CB ARG A 12 -3.952 -1.483 -6.149 1.00 0.00 C ATOM 146 CG ARG A 12 -3.434 -1.501 -7.596 1.00 0.00 C ATOM 147 CD ARG A 12 -1.898 -1.401 -7.624 1.00 0.00 C ATOM 148 NE ARG A 12 -1.396 -0.611 -6.462 1.00 0.00 N ATOM 149 CZ ARG A 12 -0.156 -0.730 -6.074 1.00 0.00 C ATOM 150 NH1 ARG A 12 0.641 -1.575 -6.668 1.00 0.00 N ATOM 151 NH2 ARG A 12 0.285 -0.010 -5.082 1.00 0.00 N ATOM 0 H ARG A 12 -1.976 -2.999 -6.190 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.376 -2.909 -4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.939 -1.022 -6.114 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.294 -0.877 -5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.753 -2.418 -8.091 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.868 -0.671 -8.153 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.464 -2.401 -7.604 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.577 -0.932 -8.554 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.024 0.024 -5.969 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.295 -2.146 -7.439 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.610 -1.664 -6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.339 0.645 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.254 -0.101 -4.777 1.00 0.00 H new ATOM 165 N CYS A 13 -4.564 -4.768 -7.094 1.00 0.00 N ATOM 166 CA CYS A 13 -5.509 -5.570 -7.927 1.00 0.00 C ATOM 167 C CYS A 13 -5.237 -7.072 -7.756 1.00 0.00 C ATOM 168 O CYS A 13 -6.098 -7.891 -8.011 1.00 0.00 O ATOM 169 CB CYS A 13 -5.358 -5.163 -9.398 1.00 0.00 C ATOM 170 SG CYS A 13 -4.343 -6.372 -10.276 1.00 0.00 S ATOM 0 H CYS A 13 -3.597 -5.094 -7.090 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.530 -5.373 -7.601 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.340 -5.092 -9.866 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.901 -4.176 -9.465 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.432 -5.754 -10.967 1.00 0.00 H new ATOM 175 N LYS A 14 -4.056 -7.440 -7.319 1.00 0.00 N ATOM 176 CA LYS A 14 -3.741 -8.889 -7.123 1.00 0.00 C ATOM 177 C LYS A 14 -3.922 -9.649 -8.439 1.00 0.00 C ATOM 178 O LYS A 14 -4.444 -10.748 -8.466 1.00 0.00 O ATOM 179 CB LYS A 14 -4.668 -9.484 -6.051 1.00 0.00 C ATOM 180 CG LYS A 14 -4.710 -8.565 -4.821 1.00 0.00 C ATOM 181 CD LYS A 14 -3.378 -8.644 -4.065 1.00 0.00 C ATOM 182 CE LYS A 14 -3.640 -8.649 -2.557 1.00 0.00 C ATOM 183 NZ LYS A 14 -4.151 -7.313 -2.137 1.00 0.00 N ATOM 0 H LYS A 14 -3.297 -6.798 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.705 -8.984 -6.797 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.672 -9.609 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.315 -10.474 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.902 -7.538 -5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.529 -8.859 -4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.838 -9.546 -4.353 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.747 -7.796 -4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.365 -9.423 -2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.722 -8.885 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.751 -7.064 -1.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.871 -6.598 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.188 -7.344 -2.069 1.00 0.00 H new ATOM 197 N GLY A 15 -3.478 -9.081 -9.528 1.00 0.00 N ATOM 198 CA GLY A 15 -3.610 -9.778 -10.839 1.00 0.00 C ATOM 199 C GLY A 15 -2.322 -10.552 -11.113 1.00 0.00 C ATOM 200 O GLY A 15 -1.245 -9.987 -11.150 1.00 0.00 O ATOM 0 H GLY A 15 -3.030 -8.165 -9.566 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.463 -10.457 -10.822 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.793 -9.056 -11.634 1.00 0.00 H new ATOM 204 N GLY A 16 -2.421 -11.842 -11.290 1.00 0.00 N ATOM 205 CA GLY A 16 -1.203 -12.665 -11.548 1.00 0.00 C ATOM 206 C GLY A 16 -0.456 -12.128 -12.771 1.00 0.00 C ATOM 207 O GLY A 16 -0.844 -12.365 -13.899 1.00 0.00 O ATOM 0 H GLY A 16 -3.297 -12.364 -11.267 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.550 -12.646 -10.676 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.485 -13.705 -11.712 1.00 0.00 H new ATOM 211 N PHE A 17 0.620 -11.415 -12.553 1.00 0.00 N ATOM 212 CA PHE A 17 1.408 -10.869 -13.699 1.00 0.00 C ATOM 213 C PHE A 17 2.778 -11.553 -13.749 1.00 0.00 C ATOM 214 O PHE A 17 3.044 -12.481 -13.008 1.00 0.00 O ATOM 215 CB PHE A 17 1.581 -9.344 -13.562 1.00 0.00 C ATOM 216 CG PHE A 17 1.827 -8.924 -12.119 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.410 -9.806 -11.196 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.482 -7.624 -11.713 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.641 -9.391 -9.883 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.720 -7.214 -10.400 1.00 0.00 C ATOM 221 CZ PHE A 17 2.298 -8.096 -9.487 1.00 0.00 C ATOM 0 H PHE A 17 0.987 -11.187 -11.629 1.00 0.00 H new ATOM 0 HA PHE A 17 0.869 -11.069 -14.625 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.416 -9.017 -14.182 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.689 -8.843 -13.938 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.680 -10.806 -11.501 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.032 -6.941 -12.418 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.086 -10.072 -9.173 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.456 -6.213 -10.091 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.481 -7.777 -8.472 1.00 0.00 H new ATOM 231 N ALA A 18 3.648 -11.109 -14.620 1.00 0.00 N ATOM 232 CA ALA A 18 4.998 -11.740 -14.718 1.00 0.00 C ATOM 233 C ALA A 18 5.881 -10.959 -15.708 1.00 0.00 C ATOM 234 O ALA A 18 6.954 -10.521 -15.342 1.00 0.00 O ATOM 235 CB ALA A 18 4.857 -13.197 -15.179 1.00 0.00 C ATOM 0 H ALA A 18 3.482 -10.338 -15.267 1.00 0.00 H new ATOM 0 HA ALA A 18 5.470 -11.718 -13.736 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.844 -13.654 -15.249 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.252 -13.749 -14.460 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.374 -13.224 -16.156 1.00 0.00 H new ATOM 241 N PRO A 19 5.416 -10.806 -16.933 1.00 0.00 N ATOM 242 CA PRO A 19 6.177 -10.075 -17.968 1.00 0.00 C ATOM 243 C PRO A 19 6.461 -8.640 -17.510 1.00 0.00 C ATOM 244 O PRO A 19 5.700 -8.055 -16.769 1.00 0.00 O ATOM 245 CB PRO A 19 5.270 -10.083 -19.207 1.00 0.00 C ATOM 246 CG PRO A 19 3.997 -10.895 -18.854 1.00 0.00 C ATOM 247 CD PRO A 19 4.114 -11.337 -17.386 1.00 0.00 C ATOM 0 HA PRO A 19 7.145 -10.534 -18.170 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.007 -9.065 -19.495 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.786 -10.531 -20.056 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.104 -10.288 -19.000 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.903 -11.762 -19.508 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.295 -10.939 -16.787 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.077 -12.423 -17.296 1.00 0.00 H new ATOM 255 N ALA A 20 7.557 -8.074 -17.950 1.00 0.00 N ATOM 256 CA ALA A 20 7.906 -6.677 -17.543 1.00 0.00 C ATOM 257 C ALA A 20 6.768 -5.718 -17.912 1.00 0.00 C ATOM 258 O ALA A 20 6.675 -4.625 -17.389 1.00 0.00 O ATOM 259 CB ALA A 20 9.187 -6.246 -18.261 1.00 0.00 C ATOM 0 H ALA A 20 8.228 -8.520 -18.576 1.00 0.00 H new ATOM 0 HA ALA A 20 8.058 -6.648 -16.464 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.444 -5.228 -17.967 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.000 -6.919 -17.989 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.030 -6.283 -19.339 1.00 0.00 H new ATOM 265 N GLU A 21 5.899 -6.120 -18.804 1.00 0.00 N ATOM 266 CA GLU A 21 4.768 -5.234 -19.200 1.00 0.00 C ATOM 267 C GLU A 21 3.668 -5.335 -18.144 1.00 0.00 C ATOM 268 O GLU A 21 3.051 -4.354 -17.779 1.00 0.00 O ATOM 269 CB GLU A 21 4.220 -5.683 -20.561 1.00 0.00 C ATOM 270 CG GLU A 21 2.987 -4.850 -20.931 1.00 0.00 C ATOM 271 CD GLU A 21 3.372 -3.372 -21.041 1.00 0.00 C ATOM 272 OE1 GLU A 21 3.954 -3.005 -22.048 1.00 0.00 O ATOM 273 OE2 GLU A 21 3.077 -2.632 -20.116 1.00 0.00 O ATOM 0 H GLU A 21 5.926 -7.025 -19.274 1.00 0.00 H new ATOM 0 HA GLU A 21 5.112 -4.203 -19.275 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.988 -5.571 -21.326 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.957 -6.740 -20.526 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.572 -5.198 -21.877 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.211 -4.978 -20.176 1.00 0.00 H new ATOM 280 N LYS A 22 3.421 -6.518 -17.651 1.00 0.00 N ATOM 281 CA LYS A 22 2.362 -6.692 -16.617 1.00 0.00 C ATOM 282 C LYS A 22 2.981 -6.544 -15.225 1.00 0.00 C ATOM 283 O LYS A 22 2.344 -6.083 -14.300 1.00 0.00 O ATOM 284 CB LYS A 22 1.733 -8.084 -16.755 1.00 0.00 C ATOM 285 CG LYS A 22 1.388 -8.360 -18.225 1.00 0.00 C ATOM 286 CD LYS A 22 0.235 -7.453 -18.670 1.00 0.00 C ATOM 287 CE LYS A 22 0.167 -7.424 -20.199 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.254 -8.760 -20.705 1.00 0.00 N ATOM 0 H LYS A 22 3.908 -7.373 -17.920 1.00 0.00 H new ATOM 0 HA LYS A 22 1.592 -5.933 -16.754 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.424 -8.842 -16.386 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.833 -8.148 -16.143 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.262 -8.185 -18.852 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.109 -9.406 -18.352 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.707 -7.818 -18.261 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.382 -6.445 -18.283 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.538 -6.661 -20.527 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.140 -7.158 -20.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.382 -8.716 -21.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.477 -9.464 -20.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.151 -9.034 -20.256 1.00 0.00 H new ATOM 302 N ILE A 23 4.220 -6.929 -15.073 1.00 0.00 N ATOM 303 CA ILE A 23 4.888 -6.812 -13.745 1.00 0.00 C ATOM 304 C ILE A 23 5.628 -5.473 -13.668 1.00 0.00 C ATOM 305 O ILE A 23 6.454 -5.157 -14.504 1.00 0.00 O ATOM 306 CB ILE A 23 5.872 -7.988 -13.564 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.341 -8.939 -12.482 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.264 -7.485 -13.154 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.315 -8.231 -11.123 1.00 0.00 C ATOM 0 H ILE A 23 4.800 -7.321 -15.815 1.00 0.00 H new ATOM 0 HA ILE A 23 4.146 -6.850 -12.947 1.00 0.00 H new ATOM 0 HB ILE A 23 5.958 -8.511 -14.516 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.338 -9.276 -12.744 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.971 -9.827 -12.426 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.937 -8.334 -13.033 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.653 -6.821 -13.926 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.192 -6.943 -12.211 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.937 -8.915 -10.363 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.324 -7.916 -10.857 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.666 -7.357 -11.180 1.00 0.00 H new ATOM 321 N VAL A 24 5.337 -4.687 -12.666 1.00 0.00 N ATOM 322 CA VAL A 24 6.018 -3.368 -12.511 1.00 0.00 C ATOM 323 C VAL A 24 6.221 -3.100 -11.022 1.00 0.00 C ATOM 324 O VAL A 24 5.272 -2.948 -10.284 1.00 0.00 O ATOM 325 CB VAL A 24 5.150 -2.248 -13.103 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.027 -1.029 -13.407 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.481 -2.728 -14.396 1.00 0.00 C ATOM 0 H VAL A 24 4.651 -4.904 -11.943 1.00 0.00 H new ATOM 0 HA VAL A 24 6.974 -3.391 -13.034 1.00 0.00 H new ATOM 0 HB VAL A 24 4.379 -1.977 -12.382 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.411 -0.234 -13.827 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.494 -0.678 -12.487 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.800 -1.307 -14.124 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.868 -1.926 -14.808 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.247 -3.007 -15.120 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.852 -3.592 -14.181 1.00 0.00 H new ATOM 337 N ASN A 25 7.444 -3.043 -10.571 1.00 0.00 N ATOM 338 CA ASN A 25 7.689 -2.785 -9.124 1.00 0.00 C ATOM 339 C ASN A 25 8.139 -1.337 -8.933 1.00 0.00 C ATOM 340 O ASN A 25 8.836 -0.776 -9.757 1.00 0.00 O ATOM 341 CB ASN A 25 8.764 -3.742 -8.604 1.00 0.00 C ATOM 342 CG ASN A 25 9.375 -3.193 -7.310 1.00 0.00 C ATOM 343 OD1 ASN A 25 8.912 -3.499 -6.229 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.399 -2.389 -7.377 1.00 0.00 N ATOM 0 H ASN A 25 8.282 -3.164 -11.140 1.00 0.00 H new ATOM 0 HA ASN A 25 6.768 -2.950 -8.564 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.330 -4.725 -8.422 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.542 -3.871 -9.357 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.812 -2.017 -6.522 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.787 -2.132 -8.285 1.00 0.00 H new ATOM 351 N SER A 26 7.742 -0.733 -7.847 1.00 0.00 N ATOM 352 CA SER A 26 8.134 0.678 -7.578 1.00 0.00 C ATOM 353 C SER A 26 8.146 0.902 -6.063 1.00 0.00 C ATOM 354 O SER A 26 7.212 0.539 -5.372 1.00 0.00 O ATOM 355 CB SER A 26 7.126 1.617 -8.253 1.00 0.00 C ATOM 356 OG SER A 26 6.048 1.889 -7.368 1.00 0.00 O ATOM 0 H SER A 26 7.158 -1.161 -7.129 1.00 0.00 H new ATOM 0 HA SER A 26 9.126 0.884 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.617 2.547 -8.538 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.749 1.162 -9.169 1.00 0.00 H new ATOM 0 HG SER A 26 5.840 1.084 -6.849 1.00 0.00 H new ATOM 362 N ASN A 27 9.206 1.472 -5.542 1.00 0.00 N ATOM 363 CA ASN A 27 9.310 1.706 -4.065 1.00 0.00 C ATOM 364 C ASN A 27 9.508 0.365 -3.349 1.00 0.00 C ATOM 365 O ASN A 27 10.199 0.275 -2.351 1.00 0.00 O ATOM 366 CB ASN A 27 8.039 2.412 -3.545 1.00 0.00 C ATOM 367 CG ASN A 27 7.134 1.432 -2.779 1.00 0.00 C ATOM 368 OD1 ASN A 27 6.008 1.202 -3.164 1.00 0.00 O ATOM 369 ND2 ASN A 27 7.578 0.848 -1.699 1.00 0.00 N ATOM 0 H ASN A 27 10.012 1.788 -6.082 1.00 0.00 H new ATOM 0 HA ASN A 27 10.166 2.349 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.320 3.238 -2.892 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.489 2.841 -4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.978 0.203 -1.185 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.525 1.037 -1.369 1.00 0.00 H new ATOM 376 N GLY A 28 8.896 -0.668 -3.853 1.00 0.00 N ATOM 377 CA GLY A 28 9.014 -2.015 -3.226 1.00 0.00 C ATOM 378 C GLY A 28 7.722 -2.788 -3.488 1.00 0.00 C ATOM 379 O GLY A 28 7.695 -4.002 -3.469 1.00 0.00 O ATOM 0 H GLY A 28 8.309 -0.637 -4.687 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.867 -2.552 -3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.187 -1.920 -2.154 1.00 0.00 H new ATOM 383 N GLU A 29 6.649 -2.080 -3.738 1.00 0.00 N ATOM 384 CA GLU A 29 5.343 -2.751 -4.011 1.00 0.00 C ATOM 385 C GLU A 29 5.306 -3.225 -5.467 1.00 0.00 C ATOM 386 O GLU A 29 6.179 -2.910 -6.253 1.00 0.00 O ATOM 387 CB GLU A 29 4.204 -1.753 -3.772 1.00 0.00 C ATOM 388 CG GLU A 29 3.404 -2.159 -2.531 1.00 0.00 C ATOM 389 CD GLU A 29 2.529 -0.985 -2.084 1.00 0.00 C ATOM 390 OE1 GLU A 29 1.525 -0.737 -2.732 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.879 -0.351 -1.101 1.00 0.00 O ATOM 0 H GLU A 29 6.622 -1.061 -3.765 1.00 0.00 H new ATOM 0 HA GLU A 29 5.227 -3.608 -3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.610 -0.750 -3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.549 -1.721 -4.643 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.782 -3.026 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.081 -2.449 -1.727 1.00 0.00 H new ATOM 398 N LEU A 30 4.295 -3.973 -5.833 1.00 0.00 N ATOM 399 CA LEU A 30 4.185 -4.465 -7.237 1.00 0.00 C ATOM 400 C LEU A 30 2.945 -3.852 -7.881 1.00 0.00 C ATOM 401 O LEU A 30 1.864 -3.883 -7.322 1.00 0.00 O ATOM 402 CB LEU A 30 4.054 -5.990 -7.237 1.00 0.00 C ATOM 403 CG LEU A 30 5.395 -6.634 -7.599 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.487 -6.137 -6.646 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.277 -8.156 -7.484 1.00 0.00 C ATOM 0 H LEU A 30 3.538 -4.264 -5.215 1.00 0.00 H new ATOM 0 HA LEU A 30 5.075 -4.179 -7.797 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.730 -6.335 -6.255 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.290 -6.297 -7.951 1.00 0.00 H new ATOM 0 HG LEU A 30 5.658 -6.361 -8.621 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.438 -6.599 -6.910 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.575 -5.054 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.225 -6.404 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.231 -8.615 -7.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.009 -8.424 -6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.506 -8.514 -8.167 1.00 0.00 H new ATOM 417 N TYR A 31 3.093 -3.292 -9.049 1.00 0.00 N ATOM 418 CA TYR A 31 1.929 -2.669 -9.737 1.00 0.00 C ATOM 419 C TYR A 31 1.863 -3.154 -11.184 1.00 0.00 C ATOM 420 O TYR A 31 2.850 -3.562 -11.764 1.00 0.00 O ATOM 421 CB TYR A 31 2.078 -1.133 -9.784 1.00 0.00 C ATOM 422 CG TYR A 31 2.707 -0.565 -8.524 1.00 0.00 C ATOM 423 CD1 TYR A 31 3.983 -0.972 -8.112 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.012 0.399 -7.782 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.557 -0.419 -6.963 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.586 0.948 -6.631 1.00 0.00 C ATOM 427 CZ TYR A 31 3.857 0.541 -6.222 1.00 0.00 C ATOM 428 OH TYR A 31 4.421 1.088 -5.092 1.00 0.00 O ATOM 0 H TYR A 31 3.975 -3.239 -9.559 1.00 0.00 H new ATOM 0 HA TYR A 31 1.032 -2.947 -9.183 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.687 -0.858 -10.645 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.097 -0.681 -9.930 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.523 -1.713 -8.682 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.031 0.719 -8.100 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.541 -0.733 -6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.046 1.687 -6.058 1.00 0.00 H new ATOM 0 HH TYR A 31 5.288 0.665 -4.922 1.00 0.00 H new ATOM 438 N HIS A 32 0.708 -3.056 -11.777 1.00 0.00 N ATOM 439 CA HIS A 32 0.554 -3.442 -13.209 1.00 0.00 C ATOM 440 C HIS A 32 0.868 -2.210 -14.042 1.00 0.00 C ATOM 441 O HIS A 32 1.102 -1.141 -13.511 1.00 0.00 O ATOM 442 CB HIS A 32 -0.895 -3.832 -13.502 1.00 0.00 C ATOM 443 CG HIS A 32 -1.073 -5.314 -13.407 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.799 -5.883 -12.388 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.655 -6.351 -14.202 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.803 -7.213 -12.582 1.00 0.00 C ATOM 447 NE2 HIS A 32 -1.121 -7.553 -13.677 1.00 0.00 N ATOM 0 H HIS A 32 -0.145 -2.722 -11.328 1.00 0.00 H new ATOM 0 HA HIS A 32 1.211 -4.281 -13.436 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.560 -3.335 -12.796 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.174 -3.490 -14.499 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.057 -6.250 -15.096 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.297 -7.919 -11.932 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.973 -8.491 -14.049 1.00 0.00 H new ATOM 455 N GLU A 33 0.836 -2.325 -15.335 1.00 0.00 N ATOM 456 CA GLU A 33 1.092 -1.127 -16.169 1.00 0.00 C ATOM 457 C GLU A 33 -0.172 -0.261 -16.174 1.00 0.00 C ATOM 458 O GLU A 33 -0.321 0.635 -16.979 1.00 0.00 O ATOM 459 CB GLU A 33 1.451 -1.549 -17.600 1.00 0.00 C ATOM 460 CG GLU A 33 0.399 -2.531 -18.135 1.00 0.00 C ATOM 461 CD GLU A 33 -0.315 -1.913 -19.341 1.00 0.00 C ATOM 462 OE1 GLU A 33 -1.236 -1.141 -19.128 1.00 0.00 O ATOM 463 OE2 GLU A 33 0.068 -2.226 -20.456 1.00 0.00 O ATOM 0 H GLU A 33 0.646 -3.187 -15.846 1.00 0.00 H new ATOM 0 HA GLU A 33 1.928 -0.560 -15.761 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.503 -0.672 -18.245 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.436 -2.015 -17.615 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.875 -3.468 -18.423 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.323 -2.767 -17.354 1.00 0.00 H new ATOM 470 N GLN A 34 -1.080 -0.533 -15.265 1.00 0.00 N ATOM 471 CA GLN A 34 -2.342 0.257 -15.183 1.00 0.00 C ATOM 472 C GLN A 34 -3.026 -0.023 -13.842 1.00 0.00 C ATOM 473 O GLN A 34 -4.214 -0.276 -13.774 1.00 0.00 O ATOM 474 CB GLN A 34 -3.276 -0.122 -16.342 1.00 0.00 C ATOM 475 CG GLN A 34 -3.291 -1.642 -16.521 1.00 0.00 C ATOM 476 CD GLN A 34 -4.381 -2.029 -17.521 1.00 0.00 C ATOM 477 OE1 GLN A 34 -4.130 -2.130 -18.705 1.00 0.00 O ATOM 478 NE2 GLN A 34 -5.593 -2.251 -17.092 1.00 0.00 N ATOM 0 H GLN A 34 -0.996 -1.277 -14.572 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.111 1.320 -15.256 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.285 0.240 -16.141 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.942 0.358 -17.262 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.319 -1.986 -16.875 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.472 -2.130 -15.563 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.806 -2.167 -16.098 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.328 -2.509 -17.751 1.00 0.00 H new ATOM 487 N CYS A 35 -2.277 0.037 -12.770 1.00 0.00 N ATOM 488 CA CYS A 35 -2.865 -0.206 -11.420 1.00 0.00 C ATOM 489 C CYS A 35 -2.322 0.845 -10.444 1.00 0.00 C ATOM 490 O CYS A 35 -2.875 1.051 -9.385 1.00 0.00 O ATOM 491 CB CYS A 35 -2.482 -1.601 -10.914 1.00 0.00 C ATOM 492 SG CYS A 35 -3.465 -2.880 -11.743 1.00 0.00 S ATOM 0 H CYS A 35 -1.278 0.245 -12.773 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.951 -0.138 -11.487 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.421 -1.779 -11.092 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.638 -1.657 -9.837 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.747 -3.954 -11.888 1.00 0.00 H new ATOM 497 N PHE A 36 -1.242 1.509 -10.801 1.00 0.00 N ATOM 498 CA PHE A 36 -0.652 2.557 -9.901 1.00 0.00 C ATOM 499 C PHE A 36 -1.785 3.420 -9.324 1.00 0.00 C ATOM 500 O PHE A 36 -2.247 4.350 -9.955 1.00 0.00 O ATOM 501 CB PHE A 36 0.301 3.441 -10.711 1.00 0.00 C ATOM 502 CG PHE A 36 1.606 2.717 -10.935 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.666 1.635 -11.817 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.756 3.134 -10.262 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.879 0.970 -12.026 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.969 2.470 -10.467 1.00 0.00 C ATOM 507 CZ PHE A 36 4.031 1.387 -11.350 1.00 0.00 C ATOM 0 H PHE A 36 -0.743 1.369 -11.680 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.104 2.081 -9.088 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.152 3.697 -11.669 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.480 4.377 -10.183 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.776 1.312 -12.337 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.708 3.971 -9.582 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.926 0.135 -12.709 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.857 2.793 -9.944 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.967 0.873 -11.510 1.00 0.00 H new ATOM 517 N VAL A 37 -2.257 3.094 -8.145 1.00 0.00 N ATOM 518 CA VAL A 37 -3.392 3.866 -7.545 1.00 0.00 C ATOM 519 C VAL A 37 -2.906 4.931 -6.565 1.00 0.00 C ATOM 520 O VAL A 37 -1.800 4.890 -6.066 1.00 0.00 O ATOM 521 CB VAL A 37 -4.323 2.918 -6.782 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.471 2.476 -7.692 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.547 1.685 -6.310 1.00 0.00 C ATOM 0 H VAL A 37 -1.906 2.327 -7.572 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.914 4.352 -8.369 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.725 3.443 -5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.130 1.802 -7.145 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.035 3.350 -8.017 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.067 1.960 -8.563 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.218 1.018 -5.769 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.134 1.163 -7.173 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.736 1.996 -5.652 1.00 0.00 H new ATOM 533 N CYS A 38 -3.767 5.870 -6.273 1.00 0.00 N ATOM 534 CA CYS A 38 -3.428 6.949 -5.303 1.00 0.00 C ATOM 535 C CYS A 38 -3.836 6.494 -3.898 1.00 0.00 C ATOM 536 O CYS A 38 -4.906 5.957 -3.696 1.00 0.00 O ATOM 537 CB CYS A 38 -4.202 8.213 -5.667 1.00 0.00 C ATOM 538 SG CYS A 38 -3.568 9.621 -4.722 1.00 0.00 S ATOM 0 H CYS A 38 -4.704 5.935 -6.672 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.358 7.155 -5.332 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.110 8.410 -6.735 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.263 8.073 -5.459 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.563 10.292 -4.223 1.00 0.00 H new ATOM 543 N ALA A 39 -2.984 6.694 -2.933 1.00 0.00 N ATOM 544 CA ALA A 39 -3.300 6.266 -1.535 1.00 0.00 C ATOM 545 C ALA A 39 -4.570 6.966 -1.023 1.00 0.00 C ATOM 546 O ALA A 39 -5.070 6.641 0.037 1.00 0.00 O ATOM 547 CB ALA A 39 -2.120 6.617 -0.622 1.00 0.00 C ATOM 0 H ALA A 39 -2.074 7.139 -3.050 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.472 5.190 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.345 6.307 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.225 6.100 -0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.950 7.693 -0.645 1.00 0.00 H new ATOM 553 N GLN A 40 -5.096 7.918 -1.755 1.00 0.00 N ATOM 554 CA GLN A 40 -6.331 8.622 -1.286 1.00 0.00 C ATOM 555 C GLN A 40 -7.444 8.475 -2.329 1.00 0.00 C ATOM 556 O GLN A 40 -8.468 7.878 -2.066 1.00 0.00 O ATOM 557 CB GLN A 40 -6.029 10.108 -1.058 1.00 0.00 C ATOM 558 CG GLN A 40 -4.633 10.262 -0.443 1.00 0.00 C ATOM 559 CD GLN A 40 -4.432 11.702 0.035 1.00 0.00 C ATOM 560 OE1 GLN A 40 -5.320 12.294 0.617 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.291 12.297 -0.186 1.00 0.00 N ATOM 0 H GLN A 40 -4.727 8.236 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.659 8.175 -0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -6.083 10.649 -2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.778 10.544 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.516 9.572 0.393 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.871 10.004 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.544 11.803 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.146 13.256 0.129 1.00 0.00 H new ATOM 570 N CYS A 41 -7.261 9.016 -3.510 1.00 0.00 N ATOM 571 CA CYS A 41 -8.325 8.897 -4.554 1.00 0.00 C ATOM 572 C CYS A 41 -8.368 7.456 -5.077 1.00 0.00 C ATOM 573 O CYS A 41 -9.300 7.058 -5.747 1.00 0.00 O ATOM 574 CB CYS A 41 -8.041 9.869 -5.706 1.00 0.00 C ATOM 575 SG CYS A 41 -6.649 9.274 -6.697 1.00 0.00 S ATOM 0 H CYS A 41 -6.427 9.531 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.291 9.149 -4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.927 9.970 -6.333 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.817 10.859 -5.309 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.097 10.276 -7.315 1.00 0.00 H new ATOM 580 N PHE A 42 -7.364 6.675 -4.760 1.00 0.00 N ATOM 581 CA PHE A 42 -7.326 5.250 -5.211 1.00 0.00 C ATOM 582 C PHE A 42 -7.526 5.156 -6.727 1.00 0.00 C ATOM 583 O PHE A 42 -7.977 4.150 -7.239 1.00 0.00 O ATOM 584 CB PHE A 42 -8.423 4.453 -4.496 1.00 0.00 C ATOM 585 CG PHE A 42 -8.186 4.500 -3.002 1.00 0.00 C ATOM 586 CD1 PHE A 42 -6.998 3.989 -2.464 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.154 5.054 -2.156 1.00 0.00 C ATOM 588 CE1 PHE A 42 -6.778 4.033 -1.082 1.00 0.00 C ATOM 589 CE2 PHE A 42 -8.934 5.098 -0.775 1.00 0.00 C ATOM 590 CZ PHE A 42 -7.746 4.588 -0.237 1.00 0.00 C ATOM 0 H PHE A 42 -6.562 6.968 -4.202 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.350 4.834 -4.963 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.403 4.868 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.422 3.420 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.251 3.561 -3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.071 5.448 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.862 3.639 -0.668 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -9.681 5.526 -0.123 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.577 4.623 0.829 1.00 0.00 H new ATOM 600 N GLN A 43 -7.179 6.187 -7.452 1.00 0.00 N ATOM 601 CA GLN A 43 -7.335 6.140 -8.933 1.00 0.00 C ATOM 602 C GLN A 43 -6.089 5.498 -9.533 1.00 0.00 C ATOM 603 O GLN A 43 -4.981 5.931 -9.273 1.00 0.00 O ATOM 604 CB GLN A 43 -7.488 7.558 -9.491 1.00 0.00 C ATOM 605 CG GLN A 43 -8.712 8.228 -8.868 1.00 0.00 C ATOM 606 CD GLN A 43 -8.941 9.591 -9.525 1.00 0.00 C ATOM 607 OE1 GLN A 43 -9.715 9.708 -10.454 1.00 0.00 O ATOM 608 NE2 GLN A 43 -8.297 10.634 -9.078 1.00 0.00 N ATOM 0 H GLN A 43 -6.795 7.057 -7.082 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.223 5.561 -9.188 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.593 8.142 -9.276 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.593 7.523 -10.575 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.591 7.597 -9.000 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.565 8.350 -7.795 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -7.647 10.536 -8.298 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.444 11.547 -9.509 1.00 0.00 H new ATOM 617 N GLN A 44 -6.256 4.473 -10.330 1.00 0.00 N ATOM 618 CA GLN A 44 -5.075 3.811 -10.948 1.00 0.00 C ATOM 619 C GLN A 44 -4.544 4.700 -12.070 1.00 0.00 C ATOM 620 O GLN A 44 -5.246 5.550 -12.585 1.00 0.00 O ATOM 621 CB GLN A 44 -5.455 2.434 -11.513 1.00 0.00 C ATOM 622 CG GLN A 44 -6.971 2.331 -11.725 1.00 0.00 C ATOM 623 CD GLN A 44 -7.648 1.941 -10.407 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.530 2.744 -9.877 1.00 0.00 O flip ATOM 625 NE2 GLN A 44 -7.371 0.896 -9.852 1.00 0.00 N flip ATOM 0 H GLN A 44 -7.159 4.069 -10.577 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.308 3.666 -10.187 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.939 2.269 -12.459 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.125 1.652 -10.829 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.364 3.284 -12.080 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.192 1.589 -12.493 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.682 0.267 -10.264 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.827 0.648 -8.974 1.00 0.00 H new ATOM 634 N PHE A 45 -3.307 4.526 -12.442 1.00 0.00 N ATOM 635 CA PHE A 45 -2.724 5.374 -13.518 1.00 0.00 C ATOM 636 C PHE A 45 -1.662 4.576 -14.291 1.00 0.00 C ATOM 637 O PHE A 45 -0.592 4.319 -13.775 1.00 0.00 O ATOM 638 CB PHE A 45 -2.087 6.609 -12.875 1.00 0.00 C ATOM 639 CG PHE A 45 -3.125 7.701 -12.758 1.00 0.00 C ATOM 640 CD1 PHE A 45 -3.490 8.428 -13.893 1.00 0.00 C ATOM 641 CD2 PHE A 45 -3.724 7.987 -11.521 1.00 0.00 C ATOM 642 CE1 PHE A 45 -4.451 9.442 -13.800 1.00 0.00 C ATOM 643 CE2 PHE A 45 -4.683 9.002 -11.428 1.00 0.00 C ATOM 644 CZ PHE A 45 -5.048 9.728 -12.566 1.00 0.00 C ATOM 0 H PHE A 45 -2.673 3.832 -12.046 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.504 5.681 -14.215 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.693 6.358 -11.890 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.246 6.954 -13.476 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -3.030 8.208 -14.845 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.445 7.424 -10.642 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.732 10.003 -14.679 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -5.142 9.225 -10.476 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.790 10.509 -12.493 1.00 0.00 H new ATOM 654 N PRO A 46 -1.991 4.207 -15.511 1.00 0.00 N ATOM 655 CA PRO A 46 -1.079 3.436 -16.383 1.00 0.00 C ATOM 656 C PRO A 46 0.203 4.217 -16.700 1.00 0.00 C ATOM 657 O PRO A 46 0.930 3.879 -17.614 1.00 0.00 O ATOM 658 CB PRO A 46 -1.877 3.191 -17.667 1.00 0.00 C ATOM 659 CG PRO A 46 -3.286 3.803 -17.474 1.00 0.00 C ATOM 660 CD PRO A 46 -3.302 4.518 -16.114 1.00 0.00 C ATOM 0 HA PRO A 46 -0.758 2.513 -15.900 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.376 3.648 -18.521 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.950 2.123 -17.874 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.512 4.504 -18.277 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.049 3.025 -17.506 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.438 5.593 -16.233 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.120 4.161 -15.489 1.00 0.00 H new ATOM 668 N GLU A 47 0.492 5.246 -15.953 1.00 0.00 N ATOM 669 CA GLU A 47 1.731 6.035 -16.207 1.00 0.00 C ATOM 670 C GLU A 47 2.952 5.114 -16.090 1.00 0.00 C ATOM 671 O GLU A 47 4.035 5.447 -16.530 1.00 0.00 O ATOM 672 CB GLU A 47 1.827 7.147 -15.163 1.00 0.00 C ATOM 673 CG GLU A 47 1.258 8.450 -15.736 1.00 0.00 C ATOM 674 CD GLU A 47 0.613 9.264 -14.611 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.340 9.723 -13.746 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.599 9.412 -14.634 1.00 0.00 O ATOM 0 H GLU A 47 -0.078 5.576 -15.175 1.00 0.00 H new ATOM 0 HA GLU A 47 1.701 6.468 -17.207 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.277 6.864 -14.265 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.866 7.292 -14.868 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.051 9.029 -16.209 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.521 8.229 -16.508 1.00 0.00 H new ATOM 683 N GLY A 48 2.781 3.960 -15.491 1.00 0.00 N ATOM 684 CA GLY A 48 3.925 3.013 -15.331 1.00 0.00 C ATOM 685 C GLY A 48 4.732 3.411 -14.096 1.00 0.00 C ATOM 686 O GLY A 48 5.471 2.621 -13.542 1.00 0.00 O ATOM 0 H GLY A 48 1.895 3.634 -15.105 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.557 1.992 -15.227 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.559 3.035 -16.218 1.00 0.00 H new ATOM 690 N LEU A 49 4.585 4.636 -13.665 1.00 0.00 N ATOM 691 CA LEU A 49 5.323 5.122 -12.465 1.00 0.00 C ATOM 692 C LEU A 49 4.893 6.563 -12.181 1.00 0.00 C ATOM 693 O LEU A 49 5.486 7.507 -12.670 1.00 0.00 O ATOM 694 CB LEU A 49 6.836 5.076 -12.724 1.00 0.00 C ATOM 695 CG LEU A 49 7.592 5.182 -11.393 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.816 4.261 -11.423 1.00 0.00 C ATOM 697 CD2 LEU A 49 8.050 6.629 -11.175 1.00 0.00 C ATOM 0 H LEU A 49 3.976 5.329 -14.101 1.00 0.00 H new ATOM 0 HA LEU A 49 5.096 4.486 -11.609 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.100 4.147 -13.230 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.127 5.893 -13.384 1.00 0.00 H new ATOM 0 HG LEU A 49 6.931 4.883 -10.579 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.352 4.337 -10.477 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.493 3.231 -11.575 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.475 4.558 -12.239 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.587 6.702 -10.229 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.709 6.929 -11.990 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.181 7.286 -11.151 1.00 0.00 H new ATOM 709 N PHE A 50 3.868 6.740 -11.393 1.00 0.00 N ATOM 710 CA PHE A 50 3.400 8.116 -11.074 1.00 0.00 C ATOM 711 C PHE A 50 4.158 8.620 -9.843 1.00 0.00 C ATOM 712 O PHE A 50 5.373 8.618 -9.818 1.00 0.00 O ATOM 713 CB PHE A 50 1.881 8.106 -10.821 1.00 0.00 C ATOM 714 CG PHE A 50 1.489 7.154 -9.695 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.455 6.428 -8.973 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.134 7.006 -9.372 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.057 5.569 -7.942 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.256 6.145 -8.340 1.00 0.00 C ATOM 719 CZ PHE A 50 0.706 5.428 -7.626 1.00 0.00 C ATOM 0 H PHE A 50 3.334 5.989 -10.956 1.00 0.00 H new ATOM 0 HA PHE A 50 3.596 8.785 -11.912 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.549 9.114 -10.574 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.364 7.816 -11.736 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.502 6.534 -9.214 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.613 7.559 -9.922 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.799 5.013 -7.389 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.302 6.035 -8.096 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.404 4.764 -6.829 1.00 0.00 H new ATOM 729 N TYR A 51 3.462 9.037 -8.821 1.00 0.00 N ATOM 730 CA TYR A 51 4.164 9.517 -7.603 1.00 0.00 C ATOM 731 C TYR A 51 4.119 8.422 -6.532 1.00 0.00 C ATOM 732 O TYR A 51 3.681 8.636 -5.416 1.00 0.00 O ATOM 733 CB TYR A 51 3.498 10.801 -7.094 1.00 0.00 C ATOM 734 CG TYR A 51 4.463 11.952 -7.249 1.00 0.00 C ATOM 735 CD1 TYR A 51 5.601 12.019 -6.435 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.225 12.946 -8.205 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.500 13.080 -6.577 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.124 14.009 -8.347 1.00 0.00 C ATOM 739 CZ TYR A 51 6.262 14.076 -7.534 1.00 0.00 C ATOM 740 OH TYR A 51 7.148 15.125 -7.675 1.00 0.00 O ATOM 0 H TYR A 51 2.443 9.065 -8.779 1.00 0.00 H new ATOM 0 HA TYR A 51 5.205 9.740 -7.838 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.584 10.998 -7.654 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.213 10.688 -6.048 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.784 11.251 -5.698 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.348 12.893 -8.833 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.378 13.132 -5.950 1.00 0.00 H new ATOM 0 HE2 TYR A 51 4.940 14.777 -9.083 1.00 0.00 H new ATOM 0 HH TYR A 51 6.834 15.725 -8.383 1.00 0.00 H new ATOM 750 N GLU A 52 4.580 7.247 -6.871 1.00 0.00 N ATOM 751 CA GLU A 52 4.584 6.124 -5.891 1.00 0.00 C ATOM 752 C GLU A 52 5.509 6.483 -4.724 1.00 0.00 C ATOM 753 O GLU A 52 6.267 7.433 -4.796 1.00 0.00 O ATOM 754 CB GLU A 52 5.077 4.845 -6.592 1.00 0.00 C ATOM 755 CG GLU A 52 6.609 4.754 -6.522 1.00 0.00 C ATOM 756 CD GLU A 52 7.237 5.957 -7.239 1.00 0.00 C ATOM 757 OE1 GLU A 52 6.798 6.268 -8.335 1.00 0.00 O ATOM 758 OE2 GLU A 52 8.150 6.542 -6.681 1.00 0.00 O ATOM 0 H GLU A 52 4.956 7.017 -7.791 1.00 0.00 H new ATOM 0 HA GLU A 52 3.578 5.953 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.632 3.969 -6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.753 4.845 -7.633 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.933 4.730 -5.482 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.948 3.827 -6.984 1.00 0.00 H new ATOM 765 N PHE A 53 5.457 5.742 -3.650 1.00 0.00 N ATOM 766 CA PHE A 53 6.339 6.058 -2.489 1.00 0.00 C ATOM 767 C PHE A 53 6.574 4.798 -1.655 1.00 0.00 C ATOM 768 O PHE A 53 5.835 3.837 -1.738 1.00 0.00 O ATOM 769 CB PHE A 53 5.669 7.131 -1.620 1.00 0.00 C ATOM 770 CG PHE A 53 6.499 8.395 -1.633 1.00 0.00 C ATOM 771 CD1 PHE A 53 7.512 8.577 -0.685 1.00 0.00 C ATOM 772 CD2 PHE A 53 6.254 9.387 -2.594 1.00 0.00 C ATOM 773 CE1 PHE A 53 8.280 9.746 -0.694 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.023 10.556 -2.603 1.00 0.00 C ATOM 775 CZ PHE A 53 8.035 10.736 -1.654 1.00 0.00 C ATOM 0 H PHE A 53 4.845 4.935 -3.526 1.00 0.00 H new ATOM 0 HA PHE A 53 7.297 6.427 -2.855 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.666 7.340 -1.993 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.560 6.768 -0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.701 7.813 0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.472 9.249 -3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 53 9.061 9.885 0.039 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.835 11.320 -3.343 1.00 0.00 H new ATOM 0 HZ PHE A 53 8.628 11.639 -1.662 1.00 0.00 H new ATOM 785 N GLU A 54 7.602 4.799 -0.848 1.00 0.00 N ATOM 786 CA GLU A 54 7.897 3.608 -0.001 1.00 0.00 C ATOM 787 C GLU A 54 6.776 3.418 1.026 1.00 0.00 C ATOM 788 O GLU A 54 6.623 4.201 1.944 1.00 0.00 O ATOM 789 CB GLU A 54 9.235 3.807 0.723 1.00 0.00 C ATOM 790 CG GLU A 54 9.317 5.228 1.295 1.00 0.00 C ATOM 791 CD GLU A 54 9.758 5.166 2.760 1.00 0.00 C ATOM 792 OE1 GLU A 54 8.893 5.061 3.615 1.00 0.00 O ATOM 793 OE2 GLU A 54 10.952 5.226 3.003 1.00 0.00 O ATOM 0 H GLU A 54 8.252 5.577 -0.739 1.00 0.00 H new ATOM 0 HA GLU A 54 7.960 2.722 -0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.335 3.077 1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 54 10.061 3.636 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.023 5.824 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.347 5.719 1.217 1.00 0.00 H new ATOM 800 N GLY A 55 5.991 2.384 0.875 1.00 0.00 N ATOM 801 CA GLY A 55 4.877 2.138 1.838 1.00 0.00 C ATOM 802 C GLY A 55 3.654 2.968 1.441 1.00 0.00 C ATOM 803 O GLY A 55 2.575 2.785 1.970 1.00 0.00 O ATOM 0 H GLY A 55 6.073 1.698 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.621 1.079 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.193 2.400 2.848 1.00 0.00 H new ATOM 807 N ARG A 56 3.811 3.879 0.512 1.00 0.00 N ATOM 808 CA ARG A 56 2.655 4.720 0.080 1.00 0.00 C ATOM 809 C ARG A 56 2.553 4.711 -1.447 1.00 0.00 C ATOM 810 O ARG A 56 3.292 4.029 -2.130 1.00 0.00 O ATOM 811 CB ARG A 56 2.837 6.169 0.557 1.00 0.00 C ATOM 812 CG ARG A 56 3.836 6.236 1.716 1.00 0.00 C ATOM 813 CD ARG A 56 3.925 7.677 2.222 1.00 0.00 C ATOM 814 NE ARG A 56 4.466 8.555 1.141 1.00 0.00 N ATOM 815 CZ ARG A 56 4.340 9.854 1.219 1.00 0.00 C ATOM 816 NH1 ARG A 56 3.749 10.396 2.247 1.00 0.00 N ATOM 817 NH2 ARG A 56 4.809 10.609 0.265 1.00 0.00 N ATOM 0 H ARG A 56 4.691 4.076 0.035 1.00 0.00 H new ATOM 0 HA ARG A 56 1.746 4.308 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.189 6.788 -0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 56 1.877 6.576 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.521 5.574 2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 56 4.817 5.893 1.387 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.939 8.027 2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.569 7.726 3.100 1.00 0.00 H new ATOM 0 HE ARG A 56 4.936 8.139 0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.383 9.806 2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.653 11.410 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 56 5.273 10.186 -0.539 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.712 11.623 0.323 1.00 0.00 H new ATOM 831 N LYS A 57 1.636 5.471 -1.984 1.00 0.00 N ATOM 832 CA LYS A 57 1.464 5.529 -3.462 1.00 0.00 C ATOM 833 C LYS A 57 0.583 6.730 -3.804 1.00 0.00 C ATOM 834 O LYS A 57 -0.499 6.881 -3.273 1.00 0.00 O ATOM 835 CB LYS A 57 0.800 4.238 -3.955 1.00 0.00 C ATOM 836 CG LYS A 57 -0.167 3.719 -2.887 1.00 0.00 C ATOM 837 CD LYS A 57 -1.182 2.772 -3.530 1.00 0.00 C ATOM 838 CE LYS A 57 -2.522 3.493 -3.686 1.00 0.00 C ATOM 839 NZ LYS A 57 -3.495 2.965 -2.689 1.00 0.00 N ATOM 0 H LYS A 57 0.993 6.060 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 57 2.434 5.632 -3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.264 4.425 -4.886 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.559 3.486 -4.170 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.385 3.199 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.683 4.554 -2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.820 2.439 -4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.305 1.881 -2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.388 4.565 -3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.907 3.350 -4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.344 3.566 -2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.761 1.993 -2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.060 2.967 -1.744 1.00 0.00 H new ATOM 853 N TYR A 58 1.038 7.594 -4.671 1.00 0.00 N ATOM 854 CA TYR A 58 0.223 8.794 -5.023 1.00 0.00 C ATOM 855 C TYR A 58 0.339 9.091 -6.514 1.00 0.00 C ATOM 856 O TYR A 58 1.354 8.840 -7.132 1.00 0.00 O ATOM 857 CB TYR A 58 0.739 10.007 -4.243 1.00 0.00 C ATOM 858 CG TYR A 58 0.526 9.786 -2.766 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.732 10.016 -2.196 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.589 9.349 -1.968 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.925 9.810 -0.825 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.394 9.141 -0.598 1.00 0.00 C ATOM 863 CZ TYR A 58 0.138 9.372 -0.026 1.00 0.00 C ATOM 864 OH TYR A 58 -0.053 9.168 1.325 1.00 0.00 O ATOM 0 H TYR A 58 1.936 7.522 -5.150 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.819 8.595 -4.770 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.798 10.161 -4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.217 10.908 -4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.552 10.352 -2.813 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.559 9.172 -2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.894 9.989 -0.383 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.213 8.802 0.018 1.00 0.00 H new ATOM 0 HH TYR A 58 0.785 8.864 1.732 1.00 0.00 H new ATOM 874 N CYS A 59 -0.688 9.654 -7.087 1.00 0.00 N ATOM 875 CA CYS A 59 -0.641 10.011 -8.528 1.00 0.00 C ATOM 876 C CYS A 59 -0.338 11.502 -8.631 1.00 0.00 C ATOM 877 O CYS A 59 -0.129 12.167 -7.633 1.00 0.00 O ATOM 878 CB CYS A 59 -1.990 9.710 -9.187 1.00 0.00 C ATOM 879 SG CYS A 59 -3.328 10.397 -8.183 1.00 0.00 S ATOM 0 H CYS A 59 -1.562 9.883 -6.614 1.00 0.00 H new ATOM 0 HA CYS A 59 0.128 9.429 -9.036 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.019 10.137 -10.189 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.120 8.633 -9.295 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.176 10.027 -6.946 1.00 0.00 H new ATOM 884 N GLU A 60 -0.317 12.042 -9.816 1.00 0.00 N ATOM 885 CA GLU A 60 -0.034 13.496 -9.954 1.00 0.00 C ATOM 886 C GLU A 60 -1.212 14.296 -9.390 1.00 0.00 C ATOM 887 O GLU A 60 -1.223 15.508 -9.427 1.00 0.00 O ATOM 888 CB GLU A 60 0.170 13.839 -11.434 1.00 0.00 C ATOM 889 CG GLU A 60 0.987 15.131 -11.563 1.00 0.00 C ATOM 890 CD GLU A 60 2.307 14.992 -10.796 1.00 0.00 C ATOM 891 OE1 GLU A 60 3.122 14.179 -11.202 1.00 0.00 O ATOM 892 OE2 GLU A 60 2.479 15.698 -9.815 1.00 0.00 O ATOM 0 H GLU A 60 -0.482 11.543 -10.690 1.00 0.00 H new ATOM 0 HA GLU A 60 0.871 13.749 -9.402 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.685 13.021 -11.938 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.796 13.959 -11.925 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.187 15.342 -12.614 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.416 15.973 -11.172 1.00 0.00 H new ATOM 899 N HIS A 61 -2.208 13.626 -8.869 1.00 0.00 N ATOM 900 CA HIS A 61 -3.387 14.351 -8.307 1.00 0.00 C ATOM 901 C HIS A 61 -3.088 14.811 -6.876 1.00 0.00 C ATOM 902 O HIS A 61 -3.028 15.991 -6.599 1.00 0.00 O ATOM 903 CB HIS A 61 -4.618 13.422 -8.335 1.00 0.00 C ATOM 904 CG HIS A 61 -5.387 13.518 -7.039 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.518 12.444 -6.163 1.00 0.00 N ATOM 906 CD2 HIS A 61 -6.067 14.558 -6.457 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.250 12.867 -5.116 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.609 14.146 -5.245 1.00 0.00 N ATOM 0 H HIS A 61 -2.256 12.609 -8.809 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.596 15.234 -8.912 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.265 13.693 -9.169 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.300 12.393 -8.500 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -5.131 11.509 -6.291 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.166 15.548 -6.877 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.515 12.246 -4.273 1.00 0.00 H new ATOM 916 N ASP A 62 -2.914 13.899 -5.962 1.00 0.00 N ATOM 917 CA ASP A 62 -2.633 14.310 -4.557 1.00 0.00 C ATOM 918 C ASP A 62 -1.301 15.050 -4.506 1.00 0.00 C ATOM 919 O ASP A 62 -1.127 15.987 -3.750 1.00 0.00 O ATOM 920 CB ASP A 62 -2.561 13.072 -3.660 1.00 0.00 C ATOM 921 CG ASP A 62 -3.927 12.820 -3.017 1.00 0.00 C ATOM 922 OD1 ASP A 62 -4.459 13.738 -2.414 1.00 0.00 O ATOM 923 OD2 ASP A 62 -4.416 11.713 -3.140 1.00 0.00 O ATOM 0 H ASP A 62 -2.954 12.893 -6.124 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.431 14.963 -4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.258 12.204 -4.246 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -1.805 13.214 -2.887 1.00 0.00 H new ATOM 928 N PHE A 63 -0.355 14.631 -5.302 1.00 0.00 N ATOM 929 CA PHE A 63 0.972 15.296 -5.293 1.00 0.00 C ATOM 930 C PHE A 63 0.873 16.706 -5.890 1.00 0.00 C ATOM 931 O PHE A 63 1.498 17.626 -5.397 1.00 0.00 O ATOM 932 CB PHE A 63 1.981 14.453 -6.078 1.00 0.00 C ATOM 933 CG PHE A 63 3.209 14.244 -5.223 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.235 15.197 -5.225 1.00 0.00 C ATOM 935 CD2 PHE A 63 3.315 13.102 -4.417 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.368 15.008 -4.423 1.00 0.00 C ATOM 937 CE2 PHE A 63 4.448 12.914 -3.617 1.00 0.00 C ATOM 938 CZ PHE A 63 5.474 13.867 -3.619 1.00 0.00 C ATOM 0 H PHE A 63 -0.447 13.855 -5.958 1.00 0.00 H new ATOM 0 HA PHE A 63 1.312 15.386 -4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.541 13.493 -6.349 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.249 14.954 -7.008 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.153 16.078 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.523 12.368 -4.413 1.00 0.00 H new ATOM 0 HE1 PHE A 63 6.160 15.743 -4.425 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.531 12.033 -2.998 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.347 13.722 -3.000 1.00 0.00 H new ATOM 948 N GLN A 64 0.093 16.909 -6.930 1.00 0.00 N ATOM 949 CA GLN A 64 -0.004 18.292 -7.489 1.00 0.00 C ATOM 950 C GLN A 64 -0.805 19.152 -6.513 1.00 0.00 C ATOM 951 O GLN A 64 -0.712 20.364 -6.511 1.00 0.00 O ATOM 952 CB GLN A 64 -0.678 18.283 -8.868 1.00 0.00 C ATOM 953 CG GLN A 64 -2.199 18.140 -8.721 1.00 0.00 C ATOM 954 CD GLN A 64 -2.851 19.525 -8.724 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.486 19.913 -7.764 1.00 0.00 O ATOM 956 NE2 GLN A 64 -2.721 20.293 -9.770 1.00 0.00 N ATOM 0 H GLN A 64 -0.464 16.197 -7.402 1.00 0.00 H new ATOM 0 HA GLN A 64 0.998 18.702 -7.617 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.443 19.205 -9.400 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.285 17.461 -9.466 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.598 17.538 -9.538 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.437 17.618 -7.794 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.188 19.969 -10.577 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.152 21.217 -9.781 1.00 0.00 H new ATOM 965 N MET A 65 -1.569 18.521 -5.662 1.00 0.00 N ATOM 966 CA MET A 65 -2.359 19.278 -4.653 1.00 0.00 C ATOM 967 C MET A 65 -1.366 19.912 -3.685 1.00 0.00 C ATOM 968 O MET A 65 -1.505 21.051 -3.286 1.00 0.00 O ATOM 969 CB MET A 65 -3.290 18.322 -3.898 1.00 0.00 C ATOM 970 CG MET A 65 -4.734 18.821 -4.000 1.00 0.00 C ATOM 971 SD MET A 65 -5.696 18.172 -2.610 1.00 0.00 S ATOM 972 CE MET A 65 -6.095 16.562 -3.336 1.00 0.00 C ATOM 0 H MET A 65 -1.679 17.508 -5.624 1.00 0.00 H new ATOM 0 HA MET A 65 -2.972 20.042 -5.132 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.212 17.318 -4.315 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.990 18.257 -2.852 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.755 19.911 -3.993 1.00 0.00 H new ATOM 0 HG3 MET A 65 -5.175 18.500 -4.943 1.00 0.00 H new ATOM 0 HE1 MET A 65 -6.094 15.801 -2.556 1.00 0.00 H new ATOM 0 HE2 MET A 65 -7.081 16.606 -3.799 1.00 0.00 H new ATOM 0 HE3 MET A 65 -5.351 16.309 -4.091 1.00 0.00 H new ATOM 982 N LEU A 66 -0.339 19.178 -3.338 1.00 0.00 N ATOM 983 CA LEU A 66 0.704 19.730 -2.428 1.00 0.00 C ATOM 984 C LEU A 66 1.482 20.779 -3.218 1.00 0.00 C ATOM 985 O LEU A 66 2.056 21.700 -2.670 1.00 0.00 O ATOM 986 CB LEU A 66 1.667 18.617 -1.991 1.00 0.00 C ATOM 987 CG LEU A 66 0.903 17.306 -1.785 1.00 0.00 C ATOM 988 CD1 LEU A 66 1.859 16.235 -1.255 1.00 0.00 C ATOM 989 CD2 LEU A 66 -0.234 17.516 -0.777 1.00 0.00 C ATOM 0 H LEU A 66 -0.180 18.219 -3.647 1.00 0.00 H new ATOM 0 HA LEU A 66 0.243 20.160 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 66 2.442 18.480 -2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.169 18.903 -1.067 1.00 0.00 H new ATOM 0 HG LEU A 66 0.484 16.984 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.315 15.302 -1.108 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.663 16.077 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.281 16.562 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.773 16.579 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 66 0.181 17.843 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.919 18.275 -1.154 1.00 0.00 H new ATOM 1001 N PHE A 67 1.490 20.628 -4.519 1.00 0.00 N ATOM 1002 CA PHE A 67 2.207 21.584 -5.405 1.00 0.00 C ATOM 1003 C PHE A 67 3.710 21.543 -5.104 1.00 0.00 C ATOM 1004 O PHE A 67 4.426 22.500 -5.333 1.00 0.00 O ATOM 1005 CB PHE A 67 1.664 23.003 -5.183 1.00 0.00 C ATOM 1006 CG PHE A 67 1.291 23.615 -6.513 1.00 0.00 C ATOM 1007 CD1 PHE A 67 2.265 24.255 -7.288 1.00 0.00 C ATOM 1008 CD2 PHE A 67 -0.031 23.540 -6.971 1.00 0.00 C ATOM 1009 CE1 PHE A 67 1.919 24.822 -8.520 1.00 0.00 C ATOM 1010 CE2 PHE A 67 -0.377 24.106 -8.205 1.00 0.00 C ATOM 1011 CZ PHE A 67 0.598 24.746 -8.980 1.00 0.00 C ATOM 0 H PHE A 67 1.020 19.867 -5.009 1.00 0.00 H new ATOM 0 HA PHE A 67 2.046 21.301 -6.445 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.793 22.972 -4.528 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.415 23.617 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.284 24.311 -6.935 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.783 23.046 -6.373 1.00 0.00 H new ATOM 0 HE1 PHE A 67 2.671 25.318 -9.116 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -1.396 24.049 -8.559 1.00 0.00 H new ATOM 0 HZ PHE A 67 0.332 25.181 -9.932 1.00 0.00 H new