USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 31 GLN : amide:sc= 0.378 X(o=0.26,f=-0.11) USER MOD Set 1.2: A 34 GLN : amide:sc= 0 X(o=0.26,f=-0.23) USER MOD Set 1.3: A 35 GLN : amide:sc= -0.116 X(o=0.26,f=0.37) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.997 K(o=1,f=-0.069) USER MOD Single : A 14 GLN :FLIP amide:sc=-0.00792 F(o=-1.4!,f=-0.0079) USER MOD Single : A 18 GLN : amide:sc= 0.633 K(o=0.63,f=-5.2!) USER MOD Single : A 19 SER OG : rot 79:sc= 0.117 USER MOD Single : A 21 GLN : amide:sc= 0.0865! C(o=0.087!,f=-7.2!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.167 K(o=-0.17,f=-3.4!) USER MOD Single : A 27 GLN : amide:sc= -0.256 K(o=-0.26,f=-4!) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 0.981 0.108 -4.447 1.00 0.00 N ATOM 94 CA TYR A 7 1.299 -1.123 -5.136 1.00 0.00 C ATOM 95 C TYR A 7 2.494 -1.755 -4.453 1.00 0.00 C ATOM 96 O TYR A 7 2.566 -2.961 -4.291 1.00 0.00 O ATOM 97 CB TYR A 7 1.584 -0.881 -6.622 1.00 0.00 C ATOM 98 CG TYR A 7 1.737 -2.154 -7.418 1.00 0.00 C ATOM 99 CD1 TYR A 7 0.625 -2.885 -7.791 1.00 0.00 C ATOM 100 CD2 TYR A 7 2.982 -2.625 -7.792 1.00 0.00 C ATOM 101 CE1 TYR A 7 0.747 -4.047 -8.512 1.00 0.00 C ATOM 102 CE2 TYR A 7 3.115 -3.792 -8.519 1.00 0.00 C ATOM 103 CZ TYR A 7 1.993 -4.500 -8.874 1.00 0.00 C ATOM 104 OH TYR A 7 2.119 -5.670 -9.597 1.00 0.00 O ATOM 0 HA TYR A 7 0.442 -1.795 -5.088 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.773 -0.290 -7.048 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.494 -0.289 -6.718 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.358 -2.536 -7.510 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.866 -2.071 -7.511 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.134 -4.604 -8.794 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.094 -4.145 -8.806 1.00 0.00 H new ATOM 0 HH TYR A 7 3.067 -5.846 -9.771 1.00 0.00 H new ATOM 114 N LYS A 8 3.405 -0.912 -4.020 1.00 0.00 N ATOM 115 CA LYS A 8 4.572 -1.333 -3.281 1.00 0.00 C ATOM 116 C LYS A 8 4.110 -1.980 -1.970 1.00 0.00 C ATOM 117 O LYS A 8 4.608 -3.045 -1.565 1.00 0.00 O ATOM 118 CB LYS A 8 5.435 -0.109 -2.996 1.00 0.00 C ATOM 119 CG LYS A 8 6.757 -0.390 -2.308 1.00 0.00 C ATOM 120 CD LYS A 8 7.486 0.908 -1.974 1.00 0.00 C ATOM 121 CE LYS A 8 7.758 1.757 -3.215 1.00 0.00 C ATOM 122 NZ LYS A 8 8.468 3.011 -2.893 1.00 0.00 N ATOM 0 H LYS A 8 3.355 0.095 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 8 5.156 -2.056 -3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.637 0.400 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.862 0.582 -2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.582 -0.958 -1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.383 -1.007 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.891 1.484 -1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.430 0.675 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.350 1.179 -3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.813 1.993 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.630 3.552 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.893 3.577 -2.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.382 2.788 -2.449 1.00 0.00 H new ATOM 136 N ARG A 9 3.126 -1.332 -1.342 1.00 0.00 N ATOM 137 CA ARG A 9 2.496 -1.814 -0.112 1.00 0.00 C ATOM 138 C ARG A 9 1.773 -3.123 -0.354 1.00 0.00 C ATOM 139 O ARG A 9 1.731 -3.987 0.515 1.00 0.00 O ATOM 140 CB ARG A 9 1.497 -0.798 0.409 1.00 0.00 C ATOM 141 CG ARG A 9 2.108 0.494 0.885 1.00 0.00 C ATOM 142 CD ARG A 9 1.034 1.486 1.279 1.00 0.00 C ATOM 143 NE ARG A 9 0.115 0.939 2.286 1.00 0.00 N ATOM 144 CZ ARG A 9 -0.314 1.592 3.361 1.00 0.00 C ATOM 145 NH1 ARG A 9 0.254 2.735 3.724 1.00 0.00 N ATOM 146 NH2 ARG A 9 -1.263 1.071 4.103 1.00 0.00 N ATOM 0 H ARG A 9 2.741 -0.449 -1.677 1.00 0.00 H new ATOM 0 HA ARG A 9 3.286 -1.965 0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.779 -0.576 -0.380 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.939 -1.245 1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.760 0.301 1.737 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.730 0.919 0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.502 2.389 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.469 1.777 0.394 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.219 -0.015 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.025 3.118 3.177 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.080 3.231 4.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.668 0.169 3.854 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.596 1.568 4.929 1.00 0.00 H new ATOM 160 N LEU A 10 1.199 -3.257 -1.530 1.00 0.00 N ATOM 161 CA LEU A 10 0.505 -4.457 -1.909 1.00 0.00 C ATOM 162 C LEU A 10 1.424 -5.666 -1.845 1.00 0.00 C ATOM 163 O LEU A 10 1.063 -6.670 -1.219 1.00 0.00 O ATOM 164 CB LEU A 10 -0.164 -4.303 -3.276 1.00 0.00 C ATOM 165 CG LEU A 10 -0.820 -5.551 -3.861 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.764 -6.209 -2.863 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.550 -5.208 -5.135 1.00 0.00 C ATOM 0 H LEU A 10 1.203 -2.532 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.293 -4.629 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.923 -3.524 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.585 -3.948 -3.984 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.031 -6.268 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.212 -7.094 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.207 -6.499 -1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.549 -5.505 -2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.013 -6.107 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.320 -4.466 -4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.845 -4.803 -5.861 1.00 0.00 H new ATOM 179 N GLN A 11 2.607 -5.577 -2.455 1.00 0.00 N ATOM 180 CA GLN A 11 3.573 -6.669 -2.347 1.00 0.00 C ATOM 181 C GLN A 11 3.958 -6.900 -0.914 1.00 0.00 C ATOM 182 O GLN A 11 4.003 -8.032 -0.486 1.00 0.00 O ATOM 183 CB GLN A 11 4.831 -6.511 -3.203 1.00 0.00 C ATOM 184 CG GLN A 11 4.667 -6.804 -4.686 1.00 0.00 C ATOM 185 CD GLN A 11 3.808 -5.808 -5.383 1.00 0.00 C ATOM 186 OE1 GLN A 11 2.594 -5.976 -5.505 1.00 0.00 O ATOM 187 NE2 GLN A 11 4.420 -4.750 -5.815 1.00 0.00 N ATOM 0 H GLN A 11 2.913 -4.781 -3.015 1.00 0.00 H new ATOM 0 HA GLN A 11 3.051 -7.538 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.196 -5.490 -3.092 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.603 -7.170 -2.805 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.649 -6.822 -5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.236 -7.797 -4.809 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.428 -4.657 -5.690 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.893 -4.010 -6.280 1.00 0.00 H new ATOM 196 N GLU A 12 4.195 -5.819 -0.165 1.00 0.00 N ATOM 197 CA GLU A 12 4.517 -5.913 1.259 1.00 0.00 C ATOM 198 C GLU A 12 3.493 -6.776 1.971 1.00 0.00 C ATOM 199 O GLU A 12 3.840 -7.789 2.592 1.00 0.00 O ATOM 200 CB GLU A 12 4.526 -4.528 1.898 1.00 0.00 C ATOM 201 CG GLU A 12 5.641 -3.629 1.435 1.00 0.00 C ATOM 202 CD GLU A 12 6.979 -4.140 1.867 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.406 -3.824 2.999 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.638 -4.872 1.089 1.00 0.00 O ATOM 0 H GLU A 12 4.169 -4.865 -0.525 1.00 0.00 H new ATOM 0 HA GLU A 12 5.506 -6.361 1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.574 -4.040 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.595 -4.642 2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.616 -3.548 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.489 -2.626 1.833 1.00 0.00 H new ATOM 211 N CYS A 13 2.248 -6.406 1.800 1.00 0.00 N ATOM 212 CA CYS A 13 1.131 -7.059 2.421 1.00 0.00 C ATOM 213 C CYS A 13 1.009 -8.527 1.970 1.00 0.00 C ATOM 214 O CYS A 13 1.017 -9.444 2.812 1.00 0.00 O ATOM 215 CB CYS A 13 -0.157 -6.271 2.124 1.00 0.00 C ATOM 216 SG CYS A 13 -1.615 -6.787 3.096 1.00 0.00 S ATOM 0 H CYS A 13 1.980 -5.620 1.208 1.00 0.00 H new ATOM 0 HA CYS A 13 1.293 -7.076 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.030 -5.213 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.391 -6.371 1.064 1.00 0.00 H new ATOM 221 N GLN A 14 0.969 -8.766 0.653 1.00 0.00 N ATOM 222 CA GLN A 14 0.762 -10.122 0.139 1.00 0.00 C ATOM 223 C GLN A 14 1.955 -11.044 0.380 1.00 0.00 C ATOM 224 O GLN A 14 1.765 -12.221 0.672 1.00 0.00 O ATOM 225 CB GLN A 14 0.332 -10.155 -1.340 1.00 0.00 C ATOM 226 CG GLN A 14 1.314 -9.528 -2.307 1.00 0.00 C ATOM 227 CD GLN A 14 0.920 -9.727 -3.746 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.192 -8.794 -4.277 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 1.290 -10.714 -4.376 1.00 0.00 N flip ATOM 0 H GLN A 14 1.076 -8.049 -0.065 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.072 -10.511 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.170 -11.192 -1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.626 -9.643 -1.436 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.390 -8.461 -2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.303 -9.956 -2.143 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.862 -11.425 -3.920 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.025 -10.823 -5.355 1.00 0.00 H new ATOM 238 N ARG A 15 3.182 -10.522 0.296 1.00 0.00 N ATOM 239 CA ARG A 15 4.357 -11.351 0.531 1.00 0.00 C ATOM 240 C ARG A 15 4.422 -11.752 1.996 1.00 0.00 C ATOM 241 O ARG A 15 4.904 -12.832 2.324 1.00 0.00 O ATOM 242 CB ARG A 15 5.655 -10.672 0.077 1.00 0.00 C ATOM 243 CG ARG A 15 5.701 -10.311 -1.393 1.00 0.00 C ATOM 244 CD ARG A 15 5.556 -11.516 -2.293 1.00 0.00 C ATOM 245 NE ARG A 15 5.583 -11.116 -3.694 1.00 0.00 N ATOM 246 CZ ARG A 15 4.940 -11.741 -4.695 1.00 0.00 C ATOM 247 NH1 ARG A 15 4.267 -12.866 -4.459 1.00 0.00 N ATOM 248 NH2 ARG A 15 5.004 -11.254 -5.937 1.00 0.00 N ATOM 0 H ARG A 15 3.381 -9.547 0.071 1.00 0.00 H new ATOM 0 HA ARG A 15 4.258 -12.250 -0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.799 -9.765 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.492 -11.333 0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.905 -9.600 -1.614 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.645 -9.811 -1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.362 -12.223 -2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.620 -12.030 -2.074 1.00 0.00 H new ATOM 0 HE ARG A 15 6.136 -10.293 -3.935 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.239 -13.255 -3.517 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.780 -13.338 -5.221 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.541 -10.408 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.516 -11.728 -6.697 1.00 0.00 H new ATOM 262 N ARG A 16 3.900 -10.882 2.878 1.00 0.00 N ATOM 263 CA ARG A 16 3.781 -11.231 4.291 1.00 0.00 C ATOM 264 C ARG A 16 2.817 -12.364 4.429 1.00 0.00 C ATOM 265 O ARG A 16 3.109 -13.349 5.083 1.00 0.00 O ATOM 266 CB ARG A 16 3.314 -10.061 5.172 1.00 0.00 C ATOM 267 CG ARG A 16 4.326 -8.961 5.402 1.00 0.00 C ATOM 268 CD ARG A 16 5.542 -9.453 6.171 1.00 0.00 C ATOM 269 NE ARG A 16 5.205 -9.953 7.518 1.00 0.00 N ATOM 270 CZ ARG A 16 6.074 -10.014 8.542 1.00 0.00 C ATOM 271 NH1 ARG A 16 7.332 -9.582 8.383 1.00 0.00 N ATOM 272 NH2 ARG A 16 5.680 -10.488 9.722 1.00 0.00 N ATOM 0 H ARG A 16 3.561 -9.951 2.637 1.00 0.00 H new ATOM 0 HA ARG A 16 4.776 -11.508 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.426 -9.622 4.718 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.013 -10.459 6.141 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.645 -8.556 4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.856 -8.146 5.952 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.027 -10.248 5.604 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.263 -8.640 6.260 1.00 0.00 H new ATOM 0 HE ARG A 16 4.251 -10.273 7.683 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.632 -9.206 7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.990 -9.629 9.161 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.719 -10.805 9.849 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.339 -10.534 10.499 1.00 0.00 H new ATOM 286 N CYS A 17 1.689 -12.236 3.758 1.00 0.00 N ATOM 287 CA CYS A 17 0.655 -13.260 3.760 1.00 0.00 C ATOM 288 C CYS A 17 1.201 -14.608 3.318 1.00 0.00 C ATOM 289 O CYS A 17 0.844 -15.619 3.867 1.00 0.00 O ATOM 290 CB CYS A 17 -0.502 -12.859 2.853 1.00 0.00 C ATOM 291 SG CYS A 17 -1.406 -11.382 3.382 1.00 0.00 S ATOM 0 H CYS A 17 1.460 -11.418 3.194 1.00 0.00 H new ATOM 0 HA CYS A 17 0.296 -13.352 4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.116 -12.691 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.201 -13.693 2.790 1.00 0.00 H new ATOM 296 N GLN A 18 2.086 -14.599 2.336 1.00 0.00 N ATOM 297 CA GLN A 18 2.678 -15.822 1.797 1.00 0.00 C ATOM 298 C GLN A 18 3.615 -16.507 2.786 1.00 0.00 C ATOM 299 O GLN A 18 3.894 -17.704 2.669 1.00 0.00 O ATOM 300 CB GLN A 18 3.381 -15.531 0.475 1.00 0.00 C ATOM 301 CG GLN A 18 2.415 -15.041 -0.578 1.00 0.00 C ATOM 302 CD GLN A 18 3.031 -14.813 -1.940 1.00 0.00 C ATOM 303 OE1 GLN A 18 4.200 -14.437 -2.076 1.00 0.00 O ATOM 304 NE2 GLN A 18 2.266 -15.066 -2.962 1.00 0.00 N ATOM 0 H GLN A 18 2.418 -13.746 1.886 1.00 0.00 H new ATOM 0 HA GLN A 18 1.864 -16.524 1.614 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.157 -14.782 0.633 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.877 -16.434 0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.607 -15.766 -0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.967 -14.108 -0.236 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.305 -15.375 -2.816 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.627 -14.955 -3.909 1.00 0.00 H new ATOM 313 N SER A 19 4.088 -15.768 3.744 1.00 0.00 N ATOM 314 CA SER A 19 4.958 -16.313 4.742 1.00 0.00 C ATOM 315 C SER A 19 4.190 -16.593 6.045 1.00 0.00 C ATOM 316 O SER A 19 4.393 -17.623 6.691 1.00 0.00 O ATOM 317 CB SER A 19 6.096 -15.336 4.993 1.00 0.00 C ATOM 318 OG SER A 19 6.753 -14.992 3.772 1.00 0.00 O ATOM 0 H SER A 19 3.883 -14.775 3.856 1.00 0.00 H new ATOM 0 HA SER A 19 5.362 -17.261 4.387 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.708 -14.435 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.814 -15.778 5.685 1.00 0.00 H new ATOM 0 HG SER A 19 6.218 -14.328 3.289 1.00 0.00 H new ATOM 324 N GLU A 20 3.302 -15.690 6.413 1.00 0.00 N ATOM 325 CA GLU A 20 2.573 -15.793 7.659 1.00 0.00 C ATOM 326 C GLU A 20 1.324 -16.657 7.546 1.00 0.00 C ATOM 327 O GLU A 20 0.866 -17.206 8.539 1.00 0.00 O ATOM 328 CB GLU A 20 2.174 -14.403 8.157 1.00 0.00 C ATOM 329 CG GLU A 20 3.336 -13.442 8.315 1.00 0.00 C ATOM 330 CD GLU A 20 2.919 -12.144 8.948 1.00 0.00 C ATOM 331 OE1 GLU A 20 2.714 -12.111 10.169 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.805 -11.118 8.244 1.00 0.00 O ATOM 0 H GLU A 20 3.067 -14.867 5.858 1.00 0.00 H new ATOM 0 HA GLU A 20 3.246 -16.274 8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.454 -13.973 7.461 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.668 -14.505 9.117 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.111 -13.909 8.924 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.776 -13.243 7.338 1.00 0.00 H new ATOM 339 N GLN A 21 0.764 -16.769 6.363 1.00 0.00 N ATOM 340 CA GLN A 21 -0.468 -17.522 6.158 1.00 0.00 C ATOM 341 C GLN A 21 -0.273 -18.566 5.076 1.00 0.00 C ATOM 342 O GLN A 21 0.644 -18.465 4.264 1.00 0.00 O ATOM 343 CB GLN A 21 -1.617 -16.581 5.780 1.00 0.00 C ATOM 344 CG GLN A 21 -1.956 -15.546 6.844 1.00 0.00 C ATOM 345 CD GLN A 21 -2.578 -16.148 8.086 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.793 -16.257 8.194 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.781 -16.569 9.006 1.00 0.00 N ATOM 0 H GLN A 21 1.142 -16.346 5.515 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.723 -18.025 7.091 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.358 -16.064 4.856 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.506 -17.177 5.573 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.048 -15.011 7.123 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.642 -14.812 6.422 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.772 -16.467 8.893 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.158 -17.005 9.848 1.00 0.00 H new ATOM 356 N GLN A 22 -1.118 -19.566 5.073 1.00 0.00 N ATOM 357 CA GLN A 22 -1.054 -20.648 4.104 1.00 0.00 C ATOM 358 C GLN A 22 -2.441 -20.902 3.546 1.00 0.00 C ATOM 359 O GLN A 22 -3.424 -20.551 4.190 1.00 0.00 O ATOM 360 CB GLN A 22 -0.568 -21.926 4.782 1.00 0.00 C ATOM 361 CG GLN A 22 0.710 -21.757 5.571 1.00 0.00 C ATOM 362 CD GLN A 22 1.147 -23.020 6.265 1.00 0.00 C ATOM 363 OE1 GLN A 22 1.880 -23.836 5.701 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.735 -23.182 7.494 1.00 0.00 N ATOM 0 H GLN A 22 -1.879 -19.659 5.746 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.366 -20.368 3.306 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.349 -22.290 5.449 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.415 -22.692 4.022 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.503 -21.425 4.901 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.570 -20.971 6.313 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.129 -22.484 7.925 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.019 -24.007 8.023 1.00 0.00 H new ATOM 373 N GLY A 23 -2.490 -21.460 2.345 1.00 0.00 N ATOM 374 CA GLY A 23 -3.726 -21.887 1.674 1.00 0.00 C ATOM 375 C GLY A 23 -4.882 -20.915 1.758 1.00 0.00 C ATOM 376 O GLY A 23 -4.794 -19.790 1.270 1.00 0.00 O ATOM 0 H GLY A 23 -1.653 -21.636 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.503 -22.070 0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.042 -22.838 2.103 1.00 0.00 H new ATOM 380 N GLN A 24 -5.943 -21.352 2.419 1.00 0.00 N ATOM 381 CA GLN A 24 -7.179 -20.590 2.572 1.00 0.00 C ATOM 382 C GLN A 24 -6.916 -19.274 3.277 1.00 0.00 C ATOM 383 O GLN A 24 -7.388 -18.217 2.843 1.00 0.00 O ATOM 384 CB GLN A 24 -8.244 -21.386 3.357 1.00 0.00 C ATOM 385 CG GLN A 24 -8.766 -22.668 2.688 1.00 0.00 C ATOM 386 CD GLN A 24 -7.738 -23.791 2.568 1.00 0.00 C ATOM 387 OE1 GLN A 24 -6.816 -23.916 3.380 1.00 0.00 O ATOM 388 NE2 GLN A 24 -7.893 -24.618 1.589 1.00 0.00 N ATOM 0 H GLN A 24 -5.972 -22.264 2.874 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.560 -20.395 1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.826 -21.653 4.328 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.093 -20.728 3.546 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.620 -23.036 3.256 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.129 -22.419 1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.663 -24.492 0.932 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.245 -25.397 1.472 1.00 0.00 H new ATOM 397 N ARG A 25 -6.133 -19.340 4.344 1.00 0.00 N ATOM 398 CA ARG A 25 -5.762 -18.172 5.107 1.00 0.00 C ATOM 399 C ARG A 25 -4.994 -17.191 4.235 1.00 0.00 C ATOM 400 O ARG A 25 -5.210 -15.982 4.297 1.00 0.00 O ATOM 401 CB ARG A 25 -4.917 -18.596 6.290 1.00 0.00 C ATOM 402 CG ARG A 25 -5.656 -19.452 7.303 1.00 0.00 C ATOM 403 CD ARG A 25 -6.777 -18.674 7.968 1.00 0.00 C ATOM 404 NE ARG A 25 -6.295 -17.396 8.508 1.00 0.00 N ATOM 405 CZ ARG A 25 -7.051 -16.332 8.782 1.00 0.00 C ATOM 406 NH1 ARG A 25 -8.366 -16.384 8.618 1.00 0.00 N ATOM 407 NH2 ARG A 25 -6.472 -15.212 9.207 1.00 0.00 N ATOM 0 H ARG A 25 -5.739 -20.211 4.701 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.664 -17.675 5.466 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.051 -19.149 5.925 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.538 -17.705 6.790 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.065 -20.333 6.808 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.958 -19.807 8.061 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.572 -18.489 7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.209 -19.270 8.771 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.295 -17.315 8.689 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.804 -17.241 8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.939 -15.567 8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.459 -15.173 9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.041 -14.393 9.419 1.00 0.00 H new ATOM 421 N LEU A 26 -4.129 -17.730 3.398 1.00 0.00 N ATOM 422 CA LEU A 26 -3.348 -16.937 2.471 1.00 0.00 C ATOM 423 C LEU A 26 -4.231 -16.261 1.441 1.00 0.00 C ATOM 424 O LEU A 26 -4.031 -15.071 1.143 1.00 0.00 O ATOM 425 CB LEU A 26 -2.266 -17.790 1.802 1.00 0.00 C ATOM 426 CG LEU A 26 -1.539 -17.189 0.596 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.894 -15.875 0.955 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.506 -18.159 0.063 1.00 0.00 C ATOM 0 H LEU A 26 -3.948 -18.732 3.342 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.852 -16.151 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.519 -18.038 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.724 -18.727 1.486 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.276 -17.002 -0.185 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.384 -15.469 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.659 -15.173 1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.172 -16.031 1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.001 -17.716 -0.794 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.223 -18.379 0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.998 -19.082 -0.244 1.00 0.00 H new ATOM 440 N GLN A 27 -5.198 -17.004 0.911 1.00 0.00 N ATOM 441 CA GLN A 27 -6.140 -16.470 -0.073 1.00 0.00 C ATOM 442 C GLN A 27 -6.817 -15.230 0.471 1.00 0.00 C ATOM 443 O GLN A 27 -6.777 -14.169 -0.159 1.00 0.00 O ATOM 444 CB GLN A 27 -7.219 -17.485 -0.439 1.00 0.00 C ATOM 445 CG GLN A 27 -6.724 -18.774 -1.048 1.00 0.00 C ATOM 446 CD GLN A 27 -7.876 -19.654 -1.468 1.00 0.00 C ATOM 447 OE1 GLN A 27 -8.381 -20.473 -0.687 1.00 0.00 O ATOM 448 NE2 GLN A 27 -8.321 -19.476 -2.677 1.00 0.00 N ATOM 0 H GLN A 27 -5.352 -17.984 1.147 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.564 -16.232 -0.967 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.787 -17.724 0.460 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.911 -17.016 -1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.096 -18.554 -1.912 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.101 -19.304 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.876 -18.791 -3.288 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.115 -20.021 -3.014 1.00 0.00 H new ATOM 457 N GLU A 28 -7.394 -15.367 1.664 1.00 0.00 N ATOM 458 CA GLU A 28 -8.098 -14.277 2.314 1.00 0.00 C ATOM 459 C GLU A 28 -7.163 -13.126 2.618 1.00 0.00 C ATOM 460 O GLU A 28 -7.471 -11.975 2.312 1.00 0.00 O ATOM 461 CB GLU A 28 -8.775 -14.748 3.599 1.00 0.00 C ATOM 462 CG GLU A 28 -9.813 -15.825 3.384 1.00 0.00 C ATOM 463 CD GLU A 28 -10.546 -16.188 4.650 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.464 -15.437 5.057 1.00 0.00 O ATOM 465 OE2 GLU A 28 -10.268 -17.243 5.232 1.00 0.00 O ATOM 0 H GLU A 28 -7.384 -16.235 2.200 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.865 -13.929 1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.014 -15.122 4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.247 -13.893 4.084 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.532 -15.487 2.637 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.329 -16.715 2.981 1.00 0.00 H new ATOM 472 N CYS A 29 -6.008 -13.455 3.176 1.00 0.00 N ATOM 473 CA CYS A 29 -5.016 -12.468 3.580 1.00 0.00 C ATOM 474 C CYS A 29 -4.617 -11.574 2.404 1.00 0.00 C ATOM 475 O CYS A 29 -4.781 -10.344 2.466 1.00 0.00 O ATOM 476 CB CYS A 29 -3.781 -13.162 4.175 1.00 0.00 C ATOM 477 SG CYS A 29 -2.545 -12.043 4.928 1.00 0.00 S ATOM 0 H CYS A 29 -5.730 -14.419 3.363 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.462 -11.834 4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.113 -13.873 4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.294 -13.738 3.389 1.00 0.00 H new ATOM 482 N GLN A 30 -4.149 -12.180 1.310 1.00 0.00 N ATOM 483 CA GLN A 30 -3.713 -11.381 0.170 1.00 0.00 C ATOM 484 C GLN A 30 -4.892 -10.698 -0.529 1.00 0.00 C ATOM 485 O GLN A 30 -4.737 -9.615 -1.093 1.00 0.00 O ATOM 486 CB GLN A 30 -2.860 -12.178 -0.821 1.00 0.00 C ATOM 487 CG GLN A 30 -3.583 -13.295 -1.539 1.00 0.00 C ATOM 488 CD GLN A 30 -2.680 -14.028 -2.490 1.00 0.00 C ATOM 489 OE1 GLN A 30 -2.054 -15.051 -2.006 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -2.544 -13.669 -3.653 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.065 -13.190 1.193 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.070 -10.599 0.575 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.458 -11.490 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.010 -12.602 -0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.985 -13.996 -0.808 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.431 -12.885 -2.087 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.055 -12.857 -3.999 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.920 -14.182 -4.276 1.00 0.00 H new ATOM 499 N GLN A 31 -6.076 -11.314 -0.456 1.00 0.00 N ATOM 500 CA GLN A 31 -7.281 -10.734 -1.035 1.00 0.00 C ATOM 501 C GLN A 31 -7.582 -9.406 -0.364 1.00 0.00 C ATOM 502 O GLN A 31 -7.912 -8.423 -1.034 1.00 0.00 O ATOM 503 CB GLN A 31 -8.486 -11.684 -0.888 1.00 0.00 C ATOM 504 CG GLN A 31 -9.796 -11.145 -1.459 1.00 0.00 C ATOM 505 CD GLN A 31 -9.717 -10.848 -2.943 1.00 0.00 C ATOM 506 OE1 GLN A 31 -9.994 -11.699 -3.780 1.00 0.00 O ATOM 507 NE2 GLN A 31 -9.330 -9.655 -3.279 1.00 0.00 N ATOM 0 H GLN A 31 -6.221 -12.215 -0.000 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.107 -10.575 -2.099 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.251 -12.627 -1.382 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.630 -11.905 0.169 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.589 -11.871 -1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.071 -10.235 -0.926 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.107 -8.969 -2.558 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.249 -9.404 -4.264 1.00 0.00 H new ATOM 516 N ARG A 32 -7.435 -9.380 0.947 1.00 0.00 N ATOM 517 CA ARG A 32 -7.655 -8.180 1.743 1.00 0.00 C ATOM 518 C ARG A 32 -6.667 -7.092 1.347 1.00 0.00 C ATOM 519 O ARG A 32 -7.032 -5.912 1.255 1.00 0.00 O ATOM 520 CB ARG A 32 -7.542 -8.512 3.227 1.00 0.00 C ATOM 521 CG ARG A 32 -8.602 -9.487 3.695 1.00 0.00 C ATOM 522 CD ARG A 32 -8.329 -9.993 5.091 1.00 0.00 C ATOM 523 NE ARG A 32 -9.318 -10.991 5.505 1.00 0.00 N ATOM 524 CZ ARG A 32 -9.191 -11.824 6.543 1.00 0.00 C ATOM 525 NH1 ARG A 32 -8.052 -11.863 7.244 1.00 0.00 N ATOM 526 NH2 ARG A 32 -10.192 -12.638 6.855 1.00 0.00 N ATOM 0 H ARG A 32 -7.158 -10.194 1.496 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.660 -7.804 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.556 -8.932 3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.620 -7.592 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.578 -9.001 3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.648 -10.331 3.006 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.331 -10.430 5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.340 -9.157 5.790 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.175 -11.056 4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.274 -11.255 6.988 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.961 -12.501 8.035 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.050 -12.625 6.304 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.103 -13.276 7.645 1.00 0.00 H new ATOM 540 N CYS A 33 -5.434 -7.497 1.071 1.00 0.00 N ATOM 541 CA CYS A 33 -4.396 -6.579 0.607 1.00 0.00 C ATOM 542 C CYS A 33 -4.797 -5.978 -0.747 1.00 0.00 C ATOM 543 O CYS A 33 -4.605 -4.780 -0.998 1.00 0.00 O ATOM 544 CB CYS A 33 -3.058 -7.313 0.467 1.00 0.00 C ATOM 545 SG CYS A 33 -2.519 -8.203 1.964 1.00 0.00 S ATOM 0 H CYS A 33 -5.124 -8.465 1.161 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.286 -5.780 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.133 -8.025 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.289 -6.590 0.194 1.00 0.00 H new ATOM 550 N GLN A 34 -5.372 -6.820 -1.615 1.00 0.00 N ATOM 551 CA GLN A 34 -5.831 -6.387 -2.930 1.00 0.00 C ATOM 552 C GLN A 34 -6.987 -5.413 -2.795 1.00 0.00 C ATOM 553 O GLN A 34 -7.054 -4.430 -3.510 1.00 0.00 O ATOM 554 CB GLN A 34 -6.259 -7.576 -3.790 1.00 0.00 C ATOM 555 CG GLN A 34 -5.160 -8.587 -4.066 1.00 0.00 C ATOM 556 CD GLN A 34 -5.641 -9.748 -4.910 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.813 -10.121 -4.868 1.00 0.00 O ATOM 558 NE2 GLN A 34 -4.760 -10.325 -5.667 1.00 0.00 N ATOM 0 H GLN A 34 -5.529 -7.810 -1.423 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.995 -5.889 -3.422 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.087 -8.085 -3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.637 -7.202 -4.741 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.333 -8.091 -4.574 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.772 -8.965 -3.120 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.797 -9.989 -5.676 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.030 -11.115 -6.253 1.00 0.00 H new ATOM 567 N GLN A 35 -7.884 -5.689 -1.847 1.00 0.00 N ATOM 568 CA GLN A 35 -9.036 -4.816 -1.582 1.00 0.00 C ATOM 569 C GLN A 35 -8.547 -3.437 -1.161 1.00 0.00 C ATOM 570 O GLN A 35 -9.066 -2.415 -1.612 1.00 0.00 O ATOM 571 CB GLN A 35 -9.939 -5.406 -0.491 1.00 0.00 C ATOM 572 CG GLN A 35 -10.527 -6.773 -0.815 1.00 0.00 C ATOM 573 CD GLN A 35 -11.414 -6.771 -2.042 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.618 -6.563 -1.952 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.837 -7.011 -3.185 1.00 0.00 N ATOM 0 H GLN A 35 -7.837 -6.512 -1.247 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.622 -4.733 -2.498 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.365 -5.483 0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.757 -4.711 -0.301 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.714 -7.484 -0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.104 -7.124 0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.832 -7.180 -3.223 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.390 -7.030 -4.042 1.00 0.00 H new ATOM 584 N GLU A 36 -7.517 -3.425 -0.321 1.00 0.00 N ATOM 585 CA GLU A 36 -6.891 -2.189 0.108 1.00 0.00 C ATOM 586 C GLU A 36 -6.294 -1.450 -1.060 1.00 0.00 C ATOM 587 O GLU A 36 -6.434 -0.234 -1.176 1.00 0.00 O ATOM 588 CB GLU A 36 -5.815 -2.440 1.127 1.00 0.00 C ATOM 589 CG GLU A 36 -6.324 -2.866 2.474 1.00 0.00 C ATOM 590 CD GLU A 36 -5.253 -2.794 3.506 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.869 -1.657 3.894 1.00 0.00 O ATOM 592 OE2 GLU A 36 -4.786 -3.851 3.979 1.00 0.00 O ATOM 0 H GLU A 36 -7.099 -4.266 0.076 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.674 -1.581 0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.143 -3.209 0.746 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.225 -1.531 1.246 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.158 -2.229 2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.707 -3.885 2.415 1.00 0.00 H new ATOM 599 N TYR A 37 -5.634 -2.186 -1.925 1.00 0.00 N ATOM 600 CA TYR A 37 -5.063 -1.612 -3.121 1.00 0.00 C ATOM 601 C TYR A 37 -6.151 -0.991 -3.996 1.00 0.00 C ATOM 602 O TYR A 37 -5.939 0.034 -4.600 1.00 0.00 O ATOM 603 CB TYR A 37 -4.239 -2.633 -3.929 1.00 0.00 C ATOM 604 CG TYR A 37 -3.593 -2.001 -5.145 1.00 0.00 C ATOM 605 CD1 TYR A 37 -2.476 -1.210 -5.001 1.00 0.00 C ATOM 606 CD2 TYR A 37 -4.127 -2.156 -6.419 1.00 0.00 C ATOM 607 CE1 TYR A 37 -1.901 -0.582 -6.077 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.547 -1.537 -7.513 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.431 -0.748 -7.332 1.00 0.00 C ATOM 610 OH TYR A 37 -1.853 -0.105 -8.411 1.00 0.00 O ATOM 0 H TYR A 37 -5.479 -3.189 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.377 -0.829 -2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.468 -3.064 -3.291 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.885 -3.452 -4.245 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.043 -1.081 -4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.006 -2.768 -6.557 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -1.031 0.043 -5.936 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.965 -1.671 -8.500 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.347 -0.328 -9.228 1.00 0.00 H new