USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 1.07 (180deg=0.93) USER MOD Single : A 11 GLN : amide:sc= 1.03 K(o=1,f=-0.11) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.283 F(o=-1.4,f=-0.28) USER MOD Single : A 18 GLN : amide:sc= -0.203 K(o=-0.2,f=-1.3) USER MOD Single : A 19 SER OG : rot 77:sc= 1.31 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 27 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.27) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0023 F(o=-0.94,f=-0.0023) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.223 F(o=-3.2!,f=-0.22) USER MOD Single : A 35 GLN : amide:sc= -1.05 K(o=-1,f=-2.9!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 2.021 -0.091 -4.941 1.00 0.00 N ATOM 94 CA TYR A 7 2.140 -1.442 -5.460 1.00 0.00 C ATOM 95 C TYR A 7 3.127 -2.200 -4.609 1.00 0.00 C ATOM 96 O TYR A 7 2.963 -3.394 -4.367 1.00 0.00 O ATOM 97 CB TYR A 7 2.612 -1.427 -6.912 1.00 0.00 C ATOM 98 CG TYR A 7 2.541 -2.758 -7.628 1.00 0.00 C ATOM 99 CD1 TYR A 7 3.689 -3.506 -7.874 1.00 0.00 C ATOM 100 CD2 TYR A 7 1.330 -3.253 -8.076 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.620 -4.713 -8.550 1.00 0.00 C ATOM 102 CE2 TYR A 7 1.253 -4.455 -8.745 1.00 0.00 C ATOM 103 CZ TYR A 7 2.397 -5.182 -8.983 1.00 0.00 C ATOM 104 OH TYR A 7 2.316 -6.388 -9.653 1.00 0.00 O ATOM 0 HA TYR A 7 1.164 -1.926 -5.428 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.013 -0.703 -7.464 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.643 -1.073 -6.938 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.646 -3.140 -7.533 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.428 -2.687 -7.898 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.518 -5.283 -8.737 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.296 -4.826 -9.082 1.00 0.00 H new ATOM 0 HH TYR A 7 1.382 -6.570 -9.886 1.00 0.00 H new ATOM 114 N LYS A 8 4.154 -1.498 -4.137 1.00 0.00 N ATOM 115 CA LYS A 8 5.114 -2.114 -3.263 1.00 0.00 C ATOM 116 C LYS A 8 4.413 -2.474 -1.959 1.00 0.00 C ATOM 117 O LYS A 8 4.613 -3.534 -1.450 1.00 0.00 O ATOM 118 CB LYS A 8 6.326 -1.218 -2.991 1.00 0.00 C ATOM 119 CG LYS A 8 7.532 -1.992 -2.441 1.00 0.00 C ATOM 120 CD LYS A 8 8.696 -1.077 -2.089 1.00 0.00 C ATOM 121 CE LYS A 8 8.508 -0.409 -0.732 1.00 0.00 C ATOM 122 NZ LYS A 8 8.683 -1.371 0.385 1.00 0.00 N ATOM 0 H LYS A 8 4.331 -0.516 -4.349 1.00 0.00 H new ATOM 0 HA LYS A 8 5.501 -3.008 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.614 -0.716 -3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.045 -0.441 -2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.229 -2.548 -1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.859 -2.723 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.621 -1.653 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.801 -0.312 -2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.224 0.406 -0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.513 0.032 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.481 -0.895 1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.029 -2.170 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.662 -1.722 0.390 1.00 0.00 H new ATOM 136 N ARG A 9 3.546 -1.568 -1.468 1.00 0.00 N ATOM 137 CA ARG A 9 2.702 -1.812 -0.271 1.00 0.00 C ATOM 138 C ARG A 9 1.888 -3.096 -0.436 1.00 0.00 C ATOM 139 O ARG A 9 1.826 -3.936 0.478 1.00 0.00 O ATOM 140 CB ARG A 9 1.746 -0.636 -0.042 1.00 0.00 C ATOM 141 CG ARG A 9 2.376 0.625 0.509 1.00 0.00 C ATOM 142 CD ARG A 9 2.712 0.463 1.974 1.00 0.00 C ATOM 143 NE ARG A 9 1.501 0.223 2.784 1.00 0.00 N ATOM 144 CZ ARG A 9 1.475 0.126 4.117 1.00 0.00 C ATOM 145 NH1 ARG A 9 2.589 0.268 4.822 1.00 0.00 N ATOM 146 NH2 ARG A 9 0.327 -0.096 4.744 1.00 0.00 N ATOM 0 H ARG A 9 3.407 -0.647 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 9 3.363 -1.915 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.263 -0.395 -0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.962 -0.958 0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.281 0.860 -0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.693 1.465 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.405 -0.369 2.099 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.220 1.358 2.333 1.00 0.00 H new ATOM 0 HE ARG A 9 0.615 0.123 2.288 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.473 0.452 4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.562 0.193 5.839 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.536 -0.193 4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.307 -0.170 5.761 1.00 0.00 H new ATOM 160 N LEU A 10 1.276 -3.235 -1.604 1.00 0.00 N ATOM 161 CA LEU A 10 0.528 -4.428 -1.967 1.00 0.00 C ATOM 162 C LEU A 10 1.426 -5.653 -1.938 1.00 0.00 C ATOM 163 O LEU A 10 1.060 -6.695 -1.392 1.00 0.00 O ATOM 164 CB LEU A 10 -0.112 -4.250 -3.354 1.00 0.00 C ATOM 165 CG LEU A 10 -0.767 -5.487 -3.987 1.00 0.00 C ATOM 166 CD1 LEU A 10 -1.815 -6.091 -3.075 1.00 0.00 C ATOM 167 CD2 LEU A 10 -1.372 -5.134 -5.331 1.00 0.00 C ATOM 0 H LEU A 10 1.285 -2.518 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.267 -4.578 -1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.868 -3.468 -3.280 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.656 -3.887 -4.037 1.00 0.00 H new ATOM 0 HG LEU A 10 0.011 -6.236 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.257 -6.964 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.351 -6.391 -2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.593 -5.354 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.832 -6.021 -5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.129 -4.361 -5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.591 -4.766 -5.996 1.00 0.00 H new ATOM 179 N GLN A 11 2.589 -5.522 -2.514 1.00 0.00 N ATOM 180 CA GLN A 11 3.560 -6.569 -2.523 1.00 0.00 C ATOM 181 C GLN A 11 4.036 -6.908 -1.113 1.00 0.00 C ATOM 182 O GLN A 11 4.167 -8.074 -0.791 1.00 0.00 O ATOM 183 CB GLN A 11 4.701 -6.225 -3.465 1.00 0.00 C ATOM 184 CG GLN A 11 4.681 -7.027 -4.757 1.00 0.00 C ATOM 185 CD GLN A 11 3.381 -6.961 -5.558 1.00 0.00 C ATOM 186 OE1 GLN A 11 3.009 -7.931 -6.206 1.00 0.00 O ATOM 187 NE2 GLN A 11 2.727 -5.827 -5.600 1.00 0.00 N ATOM 0 H GLN A 11 2.888 -4.673 -2.995 1.00 0.00 H new ATOM 0 HA GLN A 11 3.089 -7.475 -2.904 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.656 -5.163 -3.705 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.648 -6.397 -2.954 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.496 -6.679 -5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.887 -8.071 -4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.052 -5.030 -5.053 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.892 -5.741 -6.180 1.00 0.00 H new ATOM 196 N GLU A 12 4.246 -5.886 -0.271 1.00 0.00 N ATOM 197 CA GLU A 12 4.600 -6.080 1.139 1.00 0.00 C ATOM 198 C GLU A 12 3.542 -6.944 1.801 1.00 0.00 C ATOM 199 O GLU A 12 3.854 -7.939 2.454 1.00 0.00 O ATOM 200 CB GLU A 12 4.630 -4.746 1.896 1.00 0.00 C ATOM 201 CG GLU A 12 5.609 -3.701 1.403 1.00 0.00 C ATOM 202 CD GLU A 12 7.042 -4.130 1.452 1.00 0.00 C ATOM 203 OE1 GLU A 12 7.502 -4.638 2.504 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.758 -3.915 0.450 1.00 0.00 O ATOM 0 H GLU A 12 4.175 -4.907 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 12 5.586 -6.544 1.173 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.629 -4.315 1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.854 -4.954 2.942 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.355 -3.438 0.376 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.491 -2.798 2.002 1.00 0.00 H new ATOM 211 N CYS A 13 2.286 -6.559 1.590 1.00 0.00 N ATOM 212 CA CYS A 13 1.143 -7.258 2.143 1.00 0.00 C ATOM 213 C CYS A 13 1.138 -8.713 1.670 1.00 0.00 C ATOM 214 O CYS A 13 1.072 -9.638 2.479 1.00 0.00 O ATOM 215 CB CYS A 13 -0.165 -6.550 1.739 1.00 0.00 C ATOM 216 SG CYS A 13 -1.672 -7.223 2.529 1.00 0.00 S ATOM 0 H CYS A 13 2.037 -5.747 1.026 1.00 0.00 H new ATOM 0 HA CYS A 13 1.215 -7.247 3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.082 -5.492 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.278 -6.615 0.657 1.00 0.00 H new ATOM 221 N GLN A 14 1.293 -8.907 0.366 1.00 0.00 N ATOM 222 CA GLN A 14 1.293 -10.232 -0.220 1.00 0.00 C ATOM 223 C GLN A 14 2.482 -11.070 0.254 1.00 0.00 C ATOM 224 O GLN A 14 2.338 -12.269 0.480 1.00 0.00 O ATOM 225 CB GLN A 14 1.235 -10.165 -1.734 1.00 0.00 C ATOM 226 CG GLN A 14 -0.037 -9.551 -2.278 1.00 0.00 C ATOM 227 CD GLN A 14 -0.074 -9.577 -3.779 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.471 -8.570 -4.398 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -0.565 -10.532 -4.374 1.00 0.00 N flip ATOM 0 H GLN A 14 1.421 -8.152 -0.308 1.00 0.00 H new ATOM 0 HA GLN A 14 0.390 -10.734 0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.087 -9.588 -2.094 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.340 -11.173 -2.136 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.898 -10.091 -1.884 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.120 -8.521 -1.931 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.982 -11.300 -3.849 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.556 -10.557 -5.394 1.00 0.00 H new ATOM 238 N ARG A 15 3.646 -10.437 0.419 1.00 0.00 N ATOM 239 CA ARG A 15 4.829 -11.115 0.961 1.00 0.00 C ATOM 240 C ARG A 15 4.540 -11.613 2.352 1.00 0.00 C ATOM 241 O ARG A 15 4.878 -12.751 2.704 1.00 0.00 O ATOM 242 CB ARG A 15 6.044 -10.185 1.010 1.00 0.00 C ATOM 243 CG ARG A 15 6.646 -9.797 -0.334 1.00 0.00 C ATOM 244 CD ARG A 15 7.296 -10.973 -1.049 1.00 0.00 C ATOM 245 NE ARG A 15 6.333 -11.930 -1.604 1.00 0.00 N ATOM 246 CZ ARG A 15 6.581 -13.225 -1.824 1.00 0.00 C ATOM 247 NH1 ARG A 15 7.694 -13.792 -1.375 1.00 0.00 N ATOM 248 NH2 ARG A 15 5.694 -13.952 -2.459 1.00 0.00 N ATOM 0 H ARG A 15 3.796 -9.456 0.185 1.00 0.00 H new ATOM 0 HA ARG A 15 5.060 -11.949 0.299 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.757 -9.273 1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.819 -10.665 1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.866 -9.377 -0.969 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.389 -9.014 -0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.925 -10.595 -1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.952 -11.494 -0.351 1.00 0.00 H new ATOM 0 HE ARG A 15 5.404 -11.581 -1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.374 -13.238 -0.854 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.869 -14.781 -1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.824 -13.529 -2.781 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.874 -14.941 -2.632 1.00 0.00 H new ATOM 262 N ARG A 16 3.888 -10.768 3.134 1.00 0.00 N ATOM 263 CA ARG A 16 3.513 -11.120 4.484 1.00 0.00 C ATOM 264 C ARG A 16 2.562 -12.273 4.478 1.00 0.00 C ATOM 265 O ARG A 16 2.766 -13.255 5.183 1.00 0.00 O ATOM 266 CB ARG A 16 2.894 -9.963 5.252 1.00 0.00 C ATOM 267 CG ARG A 16 3.796 -8.781 5.520 1.00 0.00 C ATOM 268 CD ARG A 16 3.151 -7.865 6.542 1.00 0.00 C ATOM 269 NE ARG A 16 2.859 -8.590 7.793 1.00 0.00 N ATOM 270 CZ ARG A 16 2.310 -8.074 8.895 1.00 0.00 C ATOM 271 NH1 ARG A 16 1.928 -6.791 8.927 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.123 -8.858 9.964 1.00 0.00 N ATOM 0 H ARG A 16 3.608 -9.829 2.850 1.00 0.00 H new ATOM 0 HA ARG A 16 4.436 -11.395 4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.024 -9.611 4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.532 -10.341 6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.763 -9.125 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.981 -8.236 4.595 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.813 -7.024 6.751 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.229 -7.451 6.134 1.00 0.00 H new ATOM 0 HE ARG A 16 3.100 -9.581 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.056 -6.200 8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.509 -6.404 9.773 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.399 -9.839 9.931 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.704 -8.474 10.811 1.00 0.00 H new ATOM 286 N CYS A 17 1.548 -12.165 3.668 1.00 0.00 N ATOM 287 CA CYS A 17 0.558 -13.201 3.536 1.00 0.00 C ATOM 288 C CYS A 17 1.174 -14.538 3.141 1.00 0.00 C ATOM 289 O CYS A 17 0.789 -15.561 3.645 1.00 0.00 O ATOM 290 CB CYS A 17 -0.508 -12.797 2.541 1.00 0.00 C ATOM 291 SG CYS A 17 -1.498 -11.368 3.057 1.00 0.00 S ATOM 0 H CYS A 17 1.382 -11.351 3.076 1.00 0.00 H new ATOM 0 HA CYS A 17 0.098 -13.331 4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.032 -12.570 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.173 -13.644 2.373 1.00 0.00 H new ATOM 296 N GLN A 18 2.157 -14.519 2.283 1.00 0.00 N ATOM 297 CA GLN A 18 2.780 -15.763 1.841 1.00 0.00 C ATOM 298 C GLN A 18 3.742 -16.334 2.873 1.00 0.00 C ATOM 299 O GLN A 18 4.201 -17.470 2.748 1.00 0.00 O ATOM 300 CB GLN A 18 3.434 -15.629 0.476 1.00 0.00 C ATOM 301 CG GLN A 18 2.448 -15.240 -0.602 1.00 0.00 C ATOM 302 CD GLN A 18 2.983 -15.442 -2.001 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.801 -16.319 -2.252 1.00 0.00 O ATOM 304 NE2 GLN A 18 2.550 -14.628 -2.919 1.00 0.00 N ATOM 0 H GLN A 18 2.550 -13.672 1.872 1.00 0.00 H new ATOM 0 HA GLN A 18 1.969 -16.484 1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.225 -14.881 0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.906 -16.574 0.208 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.537 -15.826 -0.480 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.173 -14.193 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.869 -13.907 -2.681 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.892 -14.711 -3.876 1.00 0.00 H new ATOM 313 N SER A 19 4.066 -15.553 3.861 1.00 0.00 N ATOM 314 CA SER A 19 4.941 -15.994 4.905 1.00 0.00 C ATOM 315 C SER A 19 4.123 -16.429 6.142 1.00 0.00 C ATOM 316 O SER A 19 4.258 -17.546 6.639 1.00 0.00 O ATOM 317 CB SER A 19 5.904 -14.860 5.259 1.00 0.00 C ATOM 318 OG SER A 19 6.562 -14.377 4.085 1.00 0.00 O ATOM 0 H SER A 19 3.732 -14.595 3.965 1.00 0.00 H new ATOM 0 HA SER A 19 5.514 -16.856 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.358 -14.047 5.737 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.643 -15.214 5.978 1.00 0.00 H new ATOM 0 HG SER A 19 5.949 -13.805 3.578 1.00 0.00 H new ATOM 324 N GLU A 20 3.245 -15.551 6.584 1.00 0.00 N ATOM 325 CA GLU A 20 2.473 -15.735 7.797 1.00 0.00 C ATOM 326 C GLU A 20 1.165 -16.506 7.572 1.00 0.00 C ATOM 327 O GLU A 20 0.525 -16.940 8.536 1.00 0.00 O ATOM 328 CB GLU A 20 2.163 -14.360 8.365 1.00 0.00 C ATOM 329 CG GLU A 20 3.405 -13.517 8.569 1.00 0.00 C ATOM 330 CD GLU A 20 3.097 -12.100 8.973 1.00 0.00 C ATOM 331 OE1 GLU A 20 3.145 -11.217 8.111 1.00 0.00 O ATOM 332 OE2 GLU A 20 2.796 -11.831 10.161 1.00 0.00 O ATOM 0 H GLU A 20 3.044 -14.675 6.102 1.00 0.00 H new ATOM 0 HA GLU A 20 3.066 -16.335 8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.482 -13.839 7.692 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.646 -14.473 9.318 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.029 -13.979 9.334 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.986 -13.507 7.647 1.00 0.00 H new ATOM 339 N GLN A 21 0.745 -16.668 6.326 1.00 0.00 N ATOM 340 CA GLN A 21 -0.515 -17.345 6.056 1.00 0.00 C ATOM 341 C GLN A 21 -0.273 -18.499 5.096 1.00 0.00 C ATOM 342 O GLN A 21 0.711 -18.496 4.343 1.00 0.00 O ATOM 343 CB GLN A 21 -1.524 -16.381 5.422 1.00 0.00 C ATOM 344 CG GLN A 21 -1.670 -15.046 6.133 1.00 0.00 C ATOM 345 CD GLN A 21 -2.201 -15.144 7.538 1.00 0.00 C ATOM 346 OE1 GLN A 21 -2.977 -16.045 7.879 1.00 0.00 O ATOM 347 NE2 GLN A 21 -1.807 -14.216 8.358 1.00 0.00 N ATOM 0 H GLN A 21 1.248 -16.346 5.499 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.917 -17.713 7.000 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.227 -16.195 4.390 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.499 -16.868 5.391 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -0.698 -14.554 6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.335 -14.409 5.550 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -1.166 -13.490 8.037 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.139 -14.213 9.323 1.00 0.00 H new ATOM 356 N GLN A 22 -1.139 -19.476 5.121 1.00 0.00 N ATOM 357 CA GLN A 22 -1.049 -20.606 4.218 1.00 0.00 C ATOM 358 C GLN A 22 -2.410 -20.965 3.693 1.00 0.00 C ATOM 359 O GLN A 22 -3.426 -20.579 4.275 1.00 0.00 O ATOM 360 CB GLN A 22 -0.427 -21.826 4.901 1.00 0.00 C ATOM 361 CG GLN A 22 -1.188 -22.309 6.129 1.00 0.00 C ATOM 362 CD GLN A 22 -0.515 -23.457 6.834 1.00 0.00 C ATOM 363 OE1 GLN A 22 -0.761 -24.631 6.536 1.00 0.00 O ATOM 364 NE2 GLN A 22 0.326 -23.143 7.777 1.00 0.00 N ATOM 0 H GLN A 22 -1.929 -19.517 5.765 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.404 -20.311 3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.368 -22.641 4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.595 -21.584 5.193 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.301 -21.479 6.827 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.191 -22.613 5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.504 -22.163 7.996 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.807 -23.877 8.297 1.00 0.00 H new ATOM 373 N GLY A 23 -2.406 -21.655 2.581 1.00 0.00 N ATOM 374 CA GLY A 23 -3.605 -22.192 1.951 1.00 0.00 C ATOM 375 C GLY A 23 -4.739 -21.202 1.777 1.00 0.00 C ATOM 376 O GLY A 23 -4.599 -20.177 1.086 1.00 0.00 O ATOM 0 H GLY A 23 -1.551 -21.869 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.336 -22.588 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.964 -23.031 2.546 1.00 0.00 H new ATOM 380 N GLN A 24 -5.837 -21.488 2.451 1.00 0.00 N ATOM 381 CA GLN A 24 -7.051 -20.700 2.364 1.00 0.00 C ATOM 382 C GLN A 24 -6.900 -19.404 3.143 1.00 0.00 C ATOM 383 O GLN A 24 -7.457 -18.364 2.755 1.00 0.00 O ATOM 384 CB GLN A 24 -8.247 -21.514 2.874 1.00 0.00 C ATOM 385 CG GLN A 24 -9.590 -20.799 2.782 1.00 0.00 C ATOM 386 CD GLN A 24 -10.745 -21.673 3.218 1.00 0.00 C ATOM 387 OE1 GLN A 24 -10.711 -22.893 3.073 1.00 0.00 O ATOM 388 NE2 GLN A 24 -11.774 -21.073 3.735 1.00 0.00 N ATOM 0 H GLN A 24 -5.911 -22.285 3.083 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.232 -20.445 1.320 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.306 -22.443 2.306 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.067 -21.787 3.914 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.563 -19.903 3.402 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.754 -20.472 1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.772 -20.059 3.842 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.584 -21.616 4.034 1.00 0.00 H new ATOM 397 N ARG A 25 -6.113 -19.451 4.217 1.00 0.00 N ATOM 398 CA ARG A 25 -5.841 -18.267 5.024 1.00 0.00 C ATOM 399 C ARG A 25 -5.087 -17.267 4.162 1.00 0.00 C ATOM 400 O ARG A 25 -5.322 -16.068 4.218 1.00 0.00 O ATOM 401 CB ARG A 25 -4.993 -18.637 6.242 1.00 0.00 C ATOM 402 CG ARG A 25 -5.571 -19.766 7.077 1.00 0.00 C ATOM 403 CD ARG A 25 -6.906 -19.401 7.691 1.00 0.00 C ATOM 404 NE ARG A 25 -7.477 -20.517 8.453 1.00 0.00 N ATOM 405 CZ ARG A 25 -8.739 -20.578 8.900 1.00 0.00 C ATOM 406 NH1 ARG A 25 -9.559 -19.557 8.704 1.00 0.00 N ATOM 407 NH2 ARG A 25 -9.165 -21.660 9.555 1.00 0.00 N ATOM 0 H ARG A 25 -5.653 -20.299 4.547 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.779 -17.837 5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.996 -18.922 5.905 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.877 -17.755 6.872 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.690 -20.652 6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.868 -20.026 7.869 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.781 -18.539 8.346 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.600 -19.105 6.904 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.866 -21.308 8.659 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.230 -18.726 8.213 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.520 -19.602 9.044 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.530 -22.442 9.716 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.126 -21.705 9.895 1.00 0.00 H new ATOM 421 N LEU A 26 -4.201 -17.796 3.326 1.00 0.00 N ATOM 422 CA LEU A 26 -3.445 -16.995 2.385 1.00 0.00 C ATOM 423 C LEU A 26 -4.365 -16.343 1.371 1.00 0.00 C ATOM 424 O LEU A 26 -4.201 -15.160 1.060 1.00 0.00 O ATOM 425 CB LEU A 26 -2.348 -17.836 1.706 1.00 0.00 C ATOM 426 CG LEU A 26 -1.616 -17.219 0.496 1.00 0.00 C ATOM 427 CD1 LEU A 26 -1.039 -15.866 0.837 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.513 -18.143 0.025 1.00 0.00 C ATOM 0 H LEU A 26 -3.990 -18.793 3.286 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.948 -16.196 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.600 -18.083 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.797 -18.775 1.383 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.344 -17.088 -0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.530 -15.457 -0.036 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.842 -15.193 1.137 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.328 -15.970 1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.004 -17.696 -0.829 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.202 -18.298 0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.942 -19.101 -0.269 1.00 0.00 H new ATOM 440 N GLN A 27 -5.346 -17.090 0.895 1.00 0.00 N ATOM 441 CA GLN A 27 -6.301 -16.560 -0.065 1.00 0.00 C ATOM 442 C GLN A 27 -7.079 -15.386 0.525 1.00 0.00 C ATOM 443 O GLN A 27 -7.260 -14.369 -0.144 1.00 0.00 O ATOM 444 CB GLN A 27 -7.245 -17.643 -0.587 1.00 0.00 C ATOM 445 CG GLN A 27 -6.549 -18.753 -1.364 1.00 0.00 C ATOM 446 CD GLN A 27 -5.712 -18.220 -2.514 1.00 0.00 C ATOM 447 OE1 GLN A 27 -4.517 -17.946 -2.359 1.00 0.00 O ATOM 448 NE2 GLN A 27 -6.318 -18.057 -3.656 1.00 0.00 N ATOM 0 H GLN A 27 -5.503 -18.063 1.156 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.732 -16.192 -0.918 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.777 -18.083 0.256 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.993 -17.179 -1.229 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.911 -19.321 -0.687 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.297 -19.444 -1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.306 -18.294 -3.748 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.804 -17.693 -4.458 1.00 0.00 H new ATOM 457 N GLU A 28 -7.507 -15.518 1.784 1.00 0.00 N ATOM 458 CA GLU A 28 -8.182 -14.433 2.476 1.00 0.00 C ATOM 459 C GLU A 28 -7.246 -13.250 2.670 1.00 0.00 C ATOM 460 O GLU A 28 -7.615 -12.102 2.397 1.00 0.00 O ATOM 461 CB GLU A 28 -8.670 -14.890 3.838 1.00 0.00 C ATOM 462 CG GLU A 28 -9.730 -15.957 3.803 1.00 0.00 C ATOM 463 CD GLU A 28 -11.009 -15.499 3.149 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.510 -16.209 2.265 1.00 0.00 O ATOM 465 OE2 GLU A 28 -11.548 -14.429 3.512 1.00 0.00 O ATOM 0 H GLU A 28 -7.395 -16.367 2.338 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.030 -14.131 1.862 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.818 -15.262 4.407 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.061 -14.027 4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.346 -16.825 3.267 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.945 -16.280 4.821 1.00 0.00 H new ATOM 472 N CYS A 29 -6.041 -13.545 3.121 1.00 0.00 N ATOM 473 CA CYS A 29 -5.039 -12.542 3.419 1.00 0.00 C ATOM 474 C CYS A 29 -4.689 -11.712 2.189 1.00 0.00 C ATOM 475 O CYS A 29 -4.797 -10.484 2.223 1.00 0.00 O ATOM 476 CB CYS A 29 -3.784 -13.197 3.994 1.00 0.00 C ATOM 477 SG CYS A 29 -2.538 -12.033 4.668 1.00 0.00 S ATOM 0 H CYS A 29 -5.728 -14.501 3.292 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.460 -11.867 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.082 -13.884 4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.315 -13.795 3.213 1.00 0.00 H new ATOM 482 N GLN A 30 -4.305 -12.367 1.087 1.00 0.00 N ATOM 483 CA GLN A 30 -3.914 -11.623 -0.115 1.00 0.00 C ATOM 484 C GLN A 30 -5.108 -10.889 -0.741 1.00 0.00 C ATOM 485 O GLN A 30 -4.946 -9.818 -1.355 1.00 0.00 O ATOM 486 CB GLN A 30 -3.176 -12.501 -1.140 1.00 0.00 C ATOM 487 CG GLN A 30 -3.990 -13.644 -1.730 1.00 0.00 C ATOM 488 CD GLN A 30 -3.209 -14.451 -2.755 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.919 -14.580 -2.559 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 -3.770 -14.975 -3.706 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.257 -13.382 1.002 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.200 -10.865 0.207 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.831 -11.865 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.289 -12.918 -0.663 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.318 -14.304 -0.927 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.888 -13.241 -2.198 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.775 -14.857 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.233 -15.530 -4.372 1.00 0.00 H new ATOM 499 N GLN A 31 -6.306 -11.439 -0.545 1.00 0.00 N ATOM 500 CA GLN A 31 -7.516 -10.796 -1.019 1.00 0.00 C ATOM 501 C GLN A 31 -7.671 -9.461 -0.310 1.00 0.00 C ATOM 502 O GLN A 31 -7.936 -8.452 -0.948 1.00 0.00 O ATOM 503 CB GLN A 31 -8.737 -11.685 -0.784 1.00 0.00 C ATOM 504 CG GLN A 31 -10.037 -11.112 -1.312 1.00 0.00 C ATOM 505 CD GLN A 31 -11.200 -12.043 -1.096 1.00 0.00 C ATOM 506 OE1 GLN A 31 -11.513 -12.886 -1.949 1.00 0.00 O ATOM 507 NE2 GLN A 31 -11.850 -11.916 0.023 1.00 0.00 N ATOM 0 H GLN A 31 -6.457 -12.325 -0.063 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.441 -10.630 -2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.563 -12.653 -1.254 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.841 -11.864 0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.239 -10.161 -0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.934 -10.904 -2.377 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.564 -11.211 0.702 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.646 -12.522 0.222 1.00 0.00 H new ATOM 516 N ARG A 32 -7.427 -9.463 1.010 1.00 0.00 N ATOM 517 CA ARG A 32 -7.456 -8.236 1.821 1.00 0.00 C ATOM 518 C ARG A 32 -6.496 -7.212 1.256 1.00 0.00 C ATOM 519 O ARG A 32 -6.827 -6.030 1.158 1.00 0.00 O ATOM 520 CB ARG A 32 -7.058 -8.508 3.268 1.00 0.00 C ATOM 521 CG ARG A 32 -8.036 -9.323 4.073 1.00 0.00 C ATOM 522 CD ARG A 32 -7.500 -9.547 5.474 1.00 0.00 C ATOM 523 NE ARG A 32 -8.469 -10.210 6.344 1.00 0.00 N ATOM 524 CZ ARG A 32 -8.243 -10.564 7.612 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.031 -10.395 8.153 1.00 0.00 N ATOM 526 NH2 ARG A 32 -9.226 -11.095 8.333 1.00 0.00 N ATOM 0 H ARG A 32 -7.206 -10.306 1.540 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.479 -7.861 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.097 -9.022 3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.910 -7.552 3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.996 -8.810 4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.211 -10.282 3.585 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.593 -10.149 5.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.221 -8.588 5.911 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.388 -10.418 5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.276 -9.995 7.597 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.862 -10.667 9.122 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.148 -11.230 7.917 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.058 -11.367 9.302 1.00 0.00 H new ATOM 540 N CYS A 33 -5.325 -7.689 0.847 1.00 0.00 N ATOM 541 CA CYS A 33 -4.286 -6.845 0.277 1.00 0.00 C ATOM 542 C CYS A 33 -4.798 -6.093 -0.942 1.00 0.00 C ATOM 543 O CYS A 33 -4.409 -4.951 -1.175 1.00 0.00 O ATOM 544 CB CYS A 33 -3.064 -7.673 -0.112 1.00 0.00 C ATOM 545 SG CYS A 33 -2.341 -8.633 1.242 1.00 0.00 S ATOM 0 H CYS A 33 -5.071 -8.675 0.903 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.998 -6.123 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.344 -8.356 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.302 -7.005 -0.514 1.00 0.00 H new ATOM 550 N GLN A 34 -5.682 -6.724 -1.710 1.00 0.00 N ATOM 551 CA GLN A 34 -6.267 -6.081 -2.882 1.00 0.00 C ATOM 552 C GLN A 34 -7.126 -4.872 -2.477 1.00 0.00 C ATOM 553 O GLN A 34 -6.902 -3.766 -2.969 1.00 0.00 O ATOM 554 CB GLN A 34 -7.070 -7.080 -3.721 1.00 0.00 C ATOM 555 CG GLN A 34 -6.237 -8.212 -4.325 1.00 0.00 C ATOM 556 CD GLN A 34 -5.421 -7.823 -5.570 1.00 0.00 C ATOM 557 OE1 GLN A 34 -5.078 -6.569 -5.727 1.00 0.00 O flip ATOM 558 NE2 GLN A 34 -5.148 -8.670 -6.423 1.00 0.00 N flip ATOM 0 H GLN A 34 -6.008 -7.676 -1.543 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.450 -5.714 -3.503 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.852 -7.514 -3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.567 -6.541 -4.527 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.554 -8.587 -3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.903 -9.034 -4.587 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.424 -9.642 -6.283 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.647 -8.399 -7.269 1.00 0.00 H new ATOM 567 N GLN A 35 -8.091 -5.084 -1.575 1.00 0.00 N ATOM 568 CA GLN A 35 -8.908 -3.996 -1.055 1.00 0.00 C ATOM 569 C GLN A 35 -8.039 -2.921 -0.401 1.00 0.00 C ATOM 570 O GLN A 35 -8.282 -1.718 -0.574 1.00 0.00 O ATOM 571 CB GLN A 35 -9.953 -4.494 -0.048 1.00 0.00 C ATOM 572 CG GLN A 35 -11.036 -5.404 -0.618 1.00 0.00 C ATOM 573 CD GLN A 35 -10.597 -6.818 -0.906 1.00 0.00 C ATOM 574 OE1 GLN A 35 -10.651 -7.684 -0.034 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.234 -7.082 -2.136 1.00 0.00 N ATOM 0 H GLN A 35 -8.321 -6.002 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.433 -3.564 -1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.437 -5.029 0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.434 -3.628 0.408 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.870 -5.435 0.084 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.412 -4.962 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.202 -6.335 -2.830 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.983 -8.035 -2.400 1.00 0.00 H new ATOM 584 N GLU A 36 -7.027 -3.351 0.334 1.00 0.00 N ATOM 585 CA GLU A 36 -6.108 -2.438 0.974 1.00 0.00 C ATOM 586 C GLU A 36 -5.310 -1.613 -0.021 1.00 0.00 C ATOM 587 O GLU A 36 -5.111 -0.435 0.170 1.00 0.00 O ATOM 588 CB GLU A 36 -5.206 -3.144 1.956 1.00 0.00 C ATOM 589 CG GLU A 36 -5.925 -3.532 3.237 1.00 0.00 C ATOM 590 CD GLU A 36 -5.008 -4.047 4.308 1.00 0.00 C ATOM 591 OE1 GLU A 36 -4.859 -5.260 4.442 1.00 0.00 O ATOM 592 OE2 GLU A 36 -4.440 -3.221 5.069 1.00 0.00 O ATOM 0 H GLU A 36 -6.824 -4.337 0.500 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.722 -1.736 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.797 -4.039 1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.363 -2.497 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.464 -2.665 3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.669 -4.295 3.009 1.00 0.00 H new ATOM 599 N TYR A 37 -4.895 -2.235 -1.082 1.00 0.00 N ATOM 600 CA TYR A 37 -4.184 -1.566 -2.190 1.00 0.00 C ATOM 601 C TYR A 37 -5.007 -0.416 -2.769 1.00 0.00 C ATOM 602 O TYR A 37 -4.467 0.585 -3.226 1.00 0.00 O ATOM 603 CB TYR A 37 -3.832 -2.596 -3.274 1.00 0.00 C ATOM 604 CG TYR A 37 -3.227 -2.033 -4.542 1.00 0.00 C ATOM 605 CD1 TYR A 37 -1.974 -1.440 -4.540 1.00 0.00 C ATOM 606 CD2 TYR A 37 -3.907 -2.123 -5.746 1.00 0.00 C ATOM 607 CE1 TYR A 37 -1.416 -0.953 -5.702 1.00 0.00 C ATOM 608 CE2 TYR A 37 -3.354 -1.634 -6.917 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.104 -1.051 -6.884 1.00 0.00 C ATOM 610 OH TYR A 37 -1.540 -0.557 -8.041 1.00 0.00 O ATOM 0 H TYR A 37 -5.030 -3.235 -1.229 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.262 -1.134 -1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.135 -3.318 -2.850 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.737 -3.143 -3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.426 -1.358 -3.613 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.884 -2.582 -5.771 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.438 -0.495 -5.682 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.896 -1.708 -7.848 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.152 -0.704 -8.792 1.00 0.00 H new