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 Set 1.1: A 24 GLN : amide:sc= -0.0445 K(o=-0.054,f=-0.7) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc=-0.00999 F(o=-1.3,f=-0.054) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc=-0.00612 (180deg=-0.146) USER MOD Single : A 11 GLN : amide:sc= 0.0259 X(o=0.026,f=0) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 18 GLN : amide:sc= 0.309 K(o=0.31,f=-6.2!) USER MOD Single : A 19 SER OG : rot -90:sc= 0.861 USER MOD Single : A 21 GLN : amide:sc= -0.0861 K(o=-0.086,f=-1.4) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0955 F(o=-0.76,f=-0.096) USER MOD Single : A 31 GLN : amide:sc=-0.00797 K(o=-0.008,f=-0.96) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 35 GLN : amide:sc= -0.0938 X(o=-0.094,f=-0.094) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N TYR A 7 1.218 0.590 -4.086 1.00 0.00 N ATOM 94 CA TYR A 7 1.593 -0.653 -4.721 1.00 0.00 C ATOM 95 C TYR A 7 2.690 -1.338 -3.919 1.00 0.00 C ATOM 96 O TYR A 7 2.753 -2.570 -3.863 1.00 0.00 O ATOM 97 CB TYR A 7 2.013 -0.460 -6.181 1.00 0.00 C ATOM 98 CG TYR A 7 2.146 -1.775 -6.935 1.00 0.00 C ATOM 99 CD1 TYR A 7 3.377 -2.385 -7.110 1.00 0.00 C ATOM 100 CD2 TYR A 7 1.024 -2.414 -7.441 1.00 0.00 C ATOM 101 CE1 TYR A 7 3.490 -3.591 -7.767 1.00 0.00 C ATOM 102 CE2 TYR A 7 1.127 -3.617 -8.105 1.00 0.00 C ATOM 103 CZ TYR A 7 2.367 -4.205 -8.265 1.00 0.00 C ATOM 104 OH TYR A 7 2.482 -5.423 -8.920 1.00 0.00 O ATOM 0 HA TYR A 7 0.712 -1.295 -4.737 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.280 0.170 -6.685 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.965 0.070 -6.213 1.00 0.00 H new ATOM 0 HD1 TYR A 7 4.265 -1.906 -6.724 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.052 -1.961 -7.312 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.459 -4.052 -7.890 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.243 -4.098 -8.498 1.00 0.00 H new ATOM 0 HH TYR A 7 1.595 -5.723 -9.210 1.00 0.00 H new ATOM 114 N LYS A 8 3.538 -0.538 -3.284 1.00 0.00 N ATOM 115 CA LYS A 8 4.613 -1.050 -2.457 1.00 0.00 C ATOM 116 C LYS A 8 4.034 -1.788 -1.261 1.00 0.00 C ATOM 117 O LYS A 8 4.409 -2.922 -0.983 1.00 0.00 O ATOM 118 CB LYS A 8 5.515 0.093 -1.989 1.00 0.00 C ATOM 119 CG LYS A 8 6.745 -0.339 -1.203 1.00 0.00 C ATOM 120 CD LYS A 8 7.602 0.860 -0.812 1.00 0.00 C ATOM 121 CE LYS A 8 6.912 1.769 0.204 1.00 0.00 C ATOM 122 NZ LYS A 8 6.680 1.084 1.494 1.00 0.00 N ATOM 0 H LYS A 8 3.497 0.480 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 8 5.214 -1.743 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.840 0.660 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.926 0.770 -1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.436 -0.876 -0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.337 -1.032 -1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.546 0.507 -0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.843 1.437 -1.705 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.523 2.656 0.370 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.959 2.109 -0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.401 1.782 2.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.922 0.381 1.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.553 0.607 1.796 1.00 0.00 H new ATOM 136 N ARG A 9 3.082 -1.164 -0.590 1.00 0.00 N ATOM 137 CA ARG A 9 2.464 -1.782 0.566 1.00 0.00 C ATOM 138 C ARG A 9 1.667 -3.029 0.171 1.00 0.00 C ATOM 139 O ARG A 9 1.682 -4.014 0.893 1.00 0.00 O ATOM 140 CB ARG A 9 1.619 -0.777 1.364 1.00 0.00 C ATOM 141 CG ARG A 9 0.452 -0.176 0.606 1.00 0.00 C ATOM 142 CD ARG A 9 -0.177 0.975 1.365 1.00 0.00 C ATOM 143 NE ARG A 9 0.787 2.071 1.604 1.00 0.00 N ATOM 144 CZ ARG A 9 0.462 3.291 2.061 1.00 0.00 C ATOM 145 NH1 ARG A 9 -0.807 3.601 2.296 1.00 0.00 N ATOM 146 NH2 ARG A 9 1.410 4.195 2.284 1.00 0.00 N ATOM 0 H ARG A 9 2.724 -0.238 -0.824 1.00 0.00 H new ATOM 0 HA ARG A 9 3.262 -2.112 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.236 -1.274 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.267 0.031 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.793 0.174 -0.369 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.299 -0.945 0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.029 1.357 0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.560 0.614 2.319 1.00 0.00 H new ATOM 0 HE ARG A 9 1.771 1.887 1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.540 2.911 2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.049 4.529 2.643 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.388 3.963 2.108 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.160 5.121 2.631 1.00 0.00 H new ATOM 160 N LEU A 10 1.038 -2.989 -1.007 1.00 0.00 N ATOM 161 CA LEU A 10 0.253 -4.108 -1.529 1.00 0.00 C ATOM 162 C LEU A 10 1.135 -5.319 -1.806 1.00 0.00 C ATOM 163 O LEU A 10 0.848 -6.433 -1.326 1.00 0.00 O ATOM 164 CB LEU A 10 -0.527 -3.650 -2.796 1.00 0.00 C ATOM 165 CG LEU A 10 -1.420 -4.667 -3.571 1.00 0.00 C ATOM 166 CD1 LEU A 10 -0.660 -5.514 -4.541 1.00 0.00 C ATOM 167 CD2 LEU A 10 -2.207 -5.552 -2.643 1.00 0.00 C ATOM 0 H LEU A 10 1.060 -2.178 -1.625 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.471 -4.419 -0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.165 -2.817 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.204 -3.256 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.108 -4.047 -4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.346 -6.197 -5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.177 -4.876 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.098 -6.088 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.814 -6.244 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.522 -6.116 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.856 -4.938 -2.018 1.00 0.00 H new ATOM 179 N GLN A 11 2.194 -5.109 -2.567 1.00 0.00 N ATOM 180 CA GLN A 11 3.099 -6.192 -2.930 1.00 0.00 C ATOM 181 C GLN A 11 3.746 -6.803 -1.687 1.00 0.00 C ATOM 182 O GLN A 11 3.831 -8.016 -1.566 1.00 0.00 O ATOM 183 CB GLN A 11 4.158 -5.742 -3.952 1.00 0.00 C ATOM 184 CG GLN A 11 5.127 -4.701 -3.436 1.00 0.00 C ATOM 185 CD GLN A 11 6.138 -4.288 -4.453 1.00 0.00 C ATOM 186 OE1 GLN A 11 7.197 -4.897 -4.569 1.00 0.00 O ATOM 187 NE2 GLN A 11 5.848 -3.254 -5.180 1.00 0.00 N ATOM 0 H GLN A 11 2.451 -4.198 -2.948 1.00 0.00 H new ATOM 0 HA GLN A 11 2.503 -6.965 -3.414 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.723 -6.615 -4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.650 -5.343 -4.830 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.569 -3.823 -3.110 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.642 -5.095 -2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.956 -2.775 -5.053 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.511 -2.920 -5.879 1.00 0.00 H new ATOM 196 N GLU A 12 4.148 -5.961 -0.747 1.00 0.00 N ATOM 197 CA GLU A 12 4.732 -6.439 0.483 1.00 0.00 C ATOM 198 C GLU A 12 3.697 -7.162 1.321 1.00 0.00 C ATOM 199 O GLU A 12 3.987 -8.196 1.893 1.00 0.00 O ATOM 200 CB GLU A 12 5.355 -5.296 1.265 1.00 0.00 C ATOM 201 CG GLU A 12 6.537 -4.659 0.562 1.00 0.00 C ATOM 202 CD GLU A 12 7.708 -5.599 0.423 1.00 0.00 C ATOM 203 OE1 GLU A 12 8.600 -5.581 1.290 1.00 0.00 O ATOM 204 OE2 GLU A 12 7.776 -6.358 -0.551 1.00 0.00 O ATOM 0 H GLU A 12 4.078 -4.946 -0.818 1.00 0.00 H new ATOM 0 HA GLU A 12 5.522 -7.147 0.232 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.597 -4.535 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.677 -5.665 2.239 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.227 -4.322 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.850 -3.774 1.116 1.00 0.00 H new ATOM 211 N CYS A 13 2.480 -6.632 1.351 1.00 0.00 N ATOM 212 CA CYS A 13 1.385 -7.223 2.121 1.00 0.00 C ATOM 213 C CYS A 13 1.128 -8.655 1.674 1.00 0.00 C ATOM 214 O CYS A 13 1.120 -9.570 2.499 1.00 0.00 O ATOM 215 CB CYS A 13 0.093 -6.384 2.003 1.00 0.00 C ATOM 216 SG CYS A 13 -1.302 -6.973 3.030 1.00 0.00 S ATOM 0 H CYS A 13 2.222 -5.784 0.846 1.00 0.00 H new ATOM 0 HA CYS A 13 1.685 -7.230 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.319 -5.354 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.222 -6.373 0.960 1.00 0.00 H new ATOM 221 N GLN A 14 0.986 -8.860 0.361 1.00 0.00 N ATOM 222 CA GLN A 14 0.729 -10.193 -0.161 1.00 0.00 C ATOM 223 C GLN A 14 1.897 -11.144 0.126 1.00 0.00 C ATOM 224 O GLN A 14 1.683 -12.300 0.483 1.00 0.00 O ATOM 225 CB GLN A 14 0.334 -10.184 -1.653 1.00 0.00 C ATOM 226 CG GLN A 14 1.314 -9.501 -2.579 1.00 0.00 C ATOM 227 CD GLN A 14 0.960 -9.682 -4.034 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.181 -8.777 -4.587 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 1.398 -10.644 -4.660 1.00 0.00 N flip ATOM 0 H GLN A 14 1.045 -8.127 -0.346 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.139 -10.577 0.374 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.206 -11.215 -1.984 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.635 -9.695 -1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.346 -8.437 -2.347 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.314 -9.897 -2.400 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.999 -11.324 -4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.160 -10.763 -5.645 1.00 0.00 H new ATOM 238 N ARG A 15 3.123 -10.639 0.042 1.00 0.00 N ATOM 239 CA ARG A 15 4.295 -11.460 0.337 1.00 0.00 C ATOM 240 C ARG A 15 4.345 -11.804 1.829 1.00 0.00 C ATOM 241 O ARG A 15 4.725 -12.914 2.213 1.00 0.00 O ATOM 242 CB ARG A 15 5.580 -10.768 -0.097 1.00 0.00 C ATOM 243 CG ARG A 15 5.638 -10.434 -1.571 1.00 0.00 C ATOM 244 CD ARG A 15 5.466 -11.653 -2.452 1.00 0.00 C ATOM 245 NE ARG A 15 5.575 -11.282 -3.856 1.00 0.00 N ATOM 246 CZ ARG A 15 5.137 -11.992 -4.901 1.00 0.00 C ATOM 247 NH1 ARG A 15 4.451 -13.116 -4.715 1.00 0.00 N ATOM 248 NH2 ARG A 15 5.365 -11.546 -6.138 1.00 0.00 N ATOM 0 H ARG A 15 3.332 -9.677 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 15 4.208 -12.386 -0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.696 -9.849 0.477 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.426 -11.408 0.152 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.860 -9.708 -1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.594 -9.960 -1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.223 -12.398 -2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.495 -12.112 -2.264 1.00 0.00 H new ATOM 0 HE ARG A 15 6.030 -10.393 -4.063 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.255 -13.443 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.121 -13.651 -5.518 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.869 -10.671 -6.280 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.035 -12.080 -6.942 1.00 0.00 H new ATOM 262 N ARG A 16 3.935 -10.852 2.657 1.00 0.00 N ATOM 263 CA ARG A 16 3.832 -11.051 4.105 1.00 0.00 C ATOM 264 C ARG A 16 2.814 -12.112 4.400 1.00 0.00 C ATOM 265 O ARG A 16 3.035 -12.985 5.225 1.00 0.00 O ATOM 266 CB ARG A 16 3.459 -9.752 4.815 1.00 0.00 C ATOM 267 CG ARG A 16 4.579 -8.746 4.865 1.00 0.00 C ATOM 268 CD ARG A 16 4.105 -7.380 5.339 1.00 0.00 C ATOM 269 NE ARG A 16 3.423 -7.415 6.639 1.00 0.00 N ATOM 270 CZ ARG A 16 3.234 -6.354 7.434 1.00 0.00 C ATOM 271 NH1 ARG A 16 3.806 -5.182 7.141 1.00 0.00 N ATOM 272 NH2 ARG A 16 2.507 -6.479 8.534 1.00 0.00 N ATOM 0 H ARG A 16 3.663 -9.919 2.348 1.00 0.00 H new ATOM 0 HA ARG A 16 4.805 -11.370 4.478 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.603 -9.305 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.144 -9.982 5.833 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.361 -9.109 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.024 -8.651 3.874 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.962 -6.710 5.405 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.429 -6.960 4.594 1.00 0.00 H new ATOM 0 HE ARG A 16 3.066 -8.315 6.961 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.389 -5.093 6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.659 -4.377 7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.094 -7.381 8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.360 -5.674 9.143 1.00 0.00 H new ATOM 286 N CYS A 17 1.718 -12.049 3.700 1.00 0.00 N ATOM 287 CA CYS A 17 0.676 -13.050 3.805 1.00 0.00 C ATOM 288 C CYS A 17 1.199 -14.444 3.500 1.00 0.00 C ATOM 289 O CYS A 17 0.814 -15.394 4.145 1.00 0.00 O ATOM 290 CB CYS A 17 -0.501 -12.703 2.913 1.00 0.00 C ATOM 291 SG CYS A 17 -1.457 -11.281 3.503 1.00 0.00 S ATOM 0 H CYS A 17 1.514 -11.302 3.036 1.00 0.00 H new ATOM 0 HA CYS A 17 0.331 -13.053 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.136 -12.494 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.159 -13.569 2.840 1.00 0.00 H new ATOM 296 N GLN A 18 2.112 -14.551 2.546 1.00 0.00 N ATOM 297 CA GLN A 18 2.712 -15.838 2.184 1.00 0.00 C ATOM 298 C GLN A 18 3.608 -16.368 3.305 1.00 0.00 C ATOM 299 O GLN A 18 3.902 -17.558 3.378 1.00 0.00 O ATOM 300 CB GLN A 18 3.490 -15.730 0.870 1.00 0.00 C ATOM 301 CG GLN A 18 2.627 -15.310 -0.301 1.00 0.00 C ATOM 302 CD GLN A 18 3.330 -15.398 -1.640 1.00 0.00 C ATOM 303 OE1 GLN A 18 3.954 -14.441 -2.116 1.00 0.00 O ATOM 304 NE2 GLN A 18 3.263 -16.548 -2.248 1.00 0.00 N ATOM 0 H GLN A 18 2.459 -13.760 2.003 1.00 0.00 H new ATOM 0 HA GLN A 18 1.901 -16.552 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.300 -15.011 0.993 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.950 -16.693 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.736 -15.937 -0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.291 -14.285 -0.144 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.740 -17.317 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.733 -16.680 -3.143 1.00 0.00 H new ATOM 313 N SER A 19 4.011 -15.488 4.172 1.00 0.00 N ATOM 314 CA SER A 19 4.846 -15.832 5.278 1.00 0.00 C ATOM 315 C SER A 19 3.990 -16.183 6.506 1.00 0.00 C ATOM 316 O SER A 19 4.206 -17.210 7.153 1.00 0.00 O ATOM 317 CB SER A 19 5.794 -14.649 5.577 1.00 0.00 C ATOM 318 OG SER A 19 6.653 -14.904 6.681 1.00 0.00 O ATOM 0 H SER A 19 3.765 -14.499 4.128 1.00 0.00 H new ATOM 0 HA SER A 19 5.442 -16.711 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.396 -14.438 4.693 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.203 -13.756 5.780 1.00 0.00 H new ATOM 0 HG SER A 19 6.223 -14.599 7.507 1.00 0.00 H new ATOM 324 N GLU A 20 3.020 -15.339 6.805 1.00 0.00 N ATOM 325 CA GLU A 20 2.222 -15.469 8.007 1.00 0.00 C ATOM 326 C GLU A 20 1.013 -16.390 7.818 1.00 0.00 C ATOM 327 O GLU A 20 0.509 -16.973 8.775 1.00 0.00 O ATOM 328 CB GLU A 20 1.737 -14.090 8.394 1.00 0.00 C ATOM 329 CG GLU A 20 2.826 -13.033 8.332 1.00 0.00 C ATOM 330 CD GLU A 20 3.995 -13.304 9.236 1.00 0.00 C ATOM 331 OE1 GLU A 20 5.031 -13.837 8.754 1.00 0.00 O ATOM 332 OE2 GLU A 20 3.912 -12.976 10.437 1.00 0.00 O ATOM 0 H GLU A 20 2.764 -14.544 6.220 1.00 0.00 H new ATOM 0 HA GLU A 20 2.844 -15.915 8.783 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.921 -13.800 7.733 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.331 -14.125 9.405 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.184 -12.955 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.395 -12.067 8.593 1.00 0.00 H new ATOM 339 N GLN A 21 0.553 -16.522 6.607 1.00 0.00 N ATOM 340 CA GLN A 21 -0.628 -17.315 6.318 1.00 0.00 C ATOM 341 C GLN A 21 -0.299 -18.372 5.289 1.00 0.00 C ATOM 342 O GLN A 21 0.803 -18.369 4.710 1.00 0.00 O ATOM 343 CB GLN A 21 -1.771 -16.421 5.810 1.00 0.00 C ATOM 344 CG GLN A 21 -2.240 -15.377 6.813 1.00 0.00 C ATOM 345 CD GLN A 21 -2.845 -15.988 8.058 1.00 0.00 C ATOM 346 OE1 GLN A 21 -3.439 -17.063 8.018 1.00 0.00 O ATOM 347 NE2 GLN A 21 -2.691 -15.323 9.169 1.00 0.00 N ATOM 0 H GLN A 21 0.978 -16.088 5.788 1.00 0.00 H new ATOM 0 HA GLN A 21 -0.954 -17.800 7.238 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.445 -15.915 4.901 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.617 -17.052 5.537 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -1.396 -14.748 7.096 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.976 -14.729 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.192 -14.433 9.166 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -3.069 -15.693 10.041 1.00 0.00 H new ATOM 356 N GLN A 22 -1.228 -19.264 5.062 1.00 0.00 N ATOM 357 CA GLN A 22 -1.059 -20.343 4.113 1.00 0.00 C ATOM 358 C GLN A 22 -2.408 -20.787 3.603 1.00 0.00 C ATOM 359 O GLN A 22 -3.430 -20.420 4.182 1.00 0.00 O ATOM 360 CB GLN A 22 -0.342 -21.533 4.756 1.00 0.00 C ATOM 361 CG GLN A 22 -1.000 -22.025 6.037 1.00 0.00 C ATOM 362 CD GLN A 22 -0.349 -23.261 6.615 1.00 0.00 C ATOM 363 OE1 GLN A 22 0.848 -23.492 6.457 1.00 0.00 O ATOM 364 NE2 GLN A 22 -1.125 -24.075 7.268 1.00 0.00 N ATOM 0 H GLN A 22 -2.133 -19.265 5.533 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.451 -19.978 3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.304 -22.353 4.039 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.688 -21.251 4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.971 -21.228 6.780 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.050 -22.237 5.838 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.114 -23.855 7.382 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.744 -24.933 7.666 1.00 0.00 H new ATOM 373 N GLY A 23 -2.387 -21.526 2.514 1.00 0.00 N ATOM 374 CA GLY A 23 -3.579 -22.130 1.933 1.00 0.00 C ATOM 375 C GLY A 23 -4.713 -21.165 1.636 1.00 0.00 C ATOM 376 O GLY A 23 -4.511 -20.112 1.002 1.00 0.00 O ATOM 0 H GLY A 23 -1.532 -21.730 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.298 -22.632 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.946 -22.899 2.613 1.00 0.00 H new ATOM 380 N GLN A 24 -5.894 -21.514 2.111 1.00 0.00 N ATOM 381 CA GLN A 24 -7.097 -20.716 1.911 1.00 0.00 C ATOM 382 C GLN A 24 -6.967 -19.400 2.663 1.00 0.00 C ATOM 383 O GLN A 24 -7.371 -18.348 2.174 1.00 0.00 O ATOM 384 CB GLN A 24 -8.347 -21.462 2.404 1.00 0.00 C ATOM 385 CG GLN A 24 -8.600 -22.821 1.755 1.00 0.00 C ATOM 386 CD GLN A 24 -8.725 -22.753 0.244 1.00 0.00 C ATOM 387 OE1 GLN A 24 -7.739 -22.896 -0.481 1.00 0.00 O ATOM 388 NE2 GLN A 24 -9.921 -22.528 -0.242 1.00 0.00 N ATOM 0 H GLN A 24 -6.050 -22.365 2.651 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.206 -20.528 0.843 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.263 -21.603 3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.218 -20.829 2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.785 -23.497 2.015 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.513 -23.249 2.169 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.715 -22.415 0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.058 -22.466 -1.251 1.00 0.00 H new ATOM 397 N ARG A 25 -6.342 -19.466 3.834 1.00 0.00 N ATOM 398 CA ARG A 25 -6.127 -18.295 4.670 1.00 0.00 C ATOM 399 C ARG A 25 -5.210 -17.308 3.968 1.00 0.00 C ATOM 400 O ARG A 25 -5.333 -16.097 4.135 1.00 0.00 O ATOM 401 CB ARG A 25 -5.537 -18.715 6.007 1.00 0.00 C ATOM 402 CG ARG A 25 -6.426 -19.671 6.778 1.00 0.00 C ATOM 403 CD ARG A 25 -7.718 -19.008 7.219 1.00 0.00 C ATOM 404 NE ARG A 25 -7.481 -17.918 8.167 1.00 0.00 N ATOM 405 CZ ARG A 25 -8.221 -16.812 8.271 1.00 0.00 C ATOM 406 NH1 ARG A 25 -9.134 -16.526 7.360 1.00 0.00 N ATOM 407 NH2 ARG A 25 -7.997 -15.956 9.254 1.00 0.00 N ATOM 0 H ARG A 25 -5.972 -20.331 4.228 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.084 -17.805 4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.569 -19.186 5.838 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.358 -17.827 6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.655 -20.536 6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.890 -20.040 7.652 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.243 -18.621 6.346 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.369 -19.752 7.678 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.686 -18.011 8.799 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.278 -17.153 6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.695 -15.678 7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.259 -16.141 9.933 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.563 -15.111 9.333 1.00 0.00 H new ATOM 421 N LEU A 26 -4.302 -17.834 3.165 1.00 0.00 N ATOM 422 CA LEU A 26 -3.421 -17.013 2.363 1.00 0.00 C ATOM 423 C LEU A 26 -4.203 -16.272 1.308 1.00 0.00 C ATOM 424 O LEU A 26 -3.977 -15.077 1.090 1.00 0.00 O ATOM 425 CB LEU A 26 -2.327 -17.844 1.711 1.00 0.00 C ATOM 426 CG LEU A 26 -1.486 -17.138 0.655 1.00 0.00 C ATOM 427 CD1 LEU A 26 -0.775 -15.960 1.246 1.00 0.00 C ATOM 428 CD2 LEU A 26 -0.500 -18.082 0.037 1.00 0.00 C ATOM 0 H LEU A 26 -4.157 -18.837 3.053 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.948 -16.291 3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.661 -18.207 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.788 -18.719 1.253 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.158 -16.783 -0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.180 -15.470 0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.506 -15.256 1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.121 -16.296 2.050 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.088 -17.554 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.163 -18.472 0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.033 -18.908 -0.435 1.00 0.00 H new ATOM 440 N GLN A 27 -5.123 -16.973 0.670 1.00 0.00 N ATOM 441 CA GLN A 27 -5.968 -16.376 -0.350 1.00 0.00 C ATOM 442 C GLN A 27 -6.731 -15.210 0.235 1.00 0.00 C ATOM 443 O GLN A 27 -6.781 -14.137 -0.359 1.00 0.00 O ATOM 444 CB GLN A 27 -6.943 -17.393 -0.919 1.00 0.00 C ATOM 445 CG GLN A 27 -6.288 -18.545 -1.656 1.00 0.00 C ATOM 446 CD GLN A 27 -7.297 -19.526 -2.217 1.00 0.00 C ATOM 447 OE1 GLN A 27 -8.481 -19.048 -2.530 1.00 0.00 O flip ATOM 448 NE2 GLN A 27 -7.014 -20.717 -2.357 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.305 -17.962 0.841 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.328 -16.026 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.546 -17.795 -0.105 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.625 -16.883 -1.600 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.678 -18.151 -2.469 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.615 -19.070 -0.978 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.085 -21.054 -2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.709 -21.366 -2.726 1.00 0.00 H new ATOM 457 N GLU A 28 -7.274 -15.425 1.424 1.00 0.00 N ATOM 458 CA GLU A 28 -8.014 -14.414 2.151 1.00 0.00 C ATOM 459 C GLU A 28 -7.107 -13.258 2.569 1.00 0.00 C ATOM 460 O GLU A 28 -7.463 -12.094 2.419 1.00 0.00 O ATOM 461 CB GLU A 28 -8.653 -15.024 3.383 1.00 0.00 C ATOM 462 CG GLU A 28 -9.568 -16.186 3.088 1.00 0.00 C ATOM 463 CD GLU A 28 -10.205 -16.730 4.322 1.00 0.00 C ATOM 464 OE1 GLU A 28 -11.326 -16.303 4.657 1.00 0.00 O ATOM 465 OE2 GLU A 28 -9.603 -17.584 5.000 1.00 0.00 O ATOM 0 H GLU A 28 -7.210 -16.318 1.913 1.00 0.00 H new ATOM 0 HA GLU A 28 -8.788 -14.025 1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.867 -15.357 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.219 -14.253 3.906 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.343 -15.868 2.391 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -9.001 -16.976 2.595 1.00 0.00 H new ATOM 472 N CYS A 29 -5.927 -13.581 3.075 1.00 0.00 N ATOM 473 CA CYS A 29 -4.979 -12.566 3.531 1.00 0.00 C ATOM 474 C CYS A 29 -4.556 -11.678 2.366 1.00 0.00 C ATOM 475 O CYS A 29 -4.617 -10.442 2.460 1.00 0.00 O ATOM 476 CB CYS A 29 -3.755 -13.214 4.187 1.00 0.00 C ATOM 477 SG CYS A 29 -2.595 -12.046 5.007 1.00 0.00 S ATOM 0 H CYS A 29 -5.598 -14.541 3.182 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.473 -11.948 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.099 -13.938 4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.207 -13.771 3.427 1.00 0.00 H new ATOM 482 N GLN A 30 -4.162 -12.305 1.256 1.00 0.00 N ATOM 483 CA GLN A 30 -3.781 -11.564 0.054 1.00 0.00 C ATOM 484 C GLN A 30 -4.962 -10.783 -0.517 1.00 0.00 C ATOM 485 O GLN A 30 -4.792 -9.677 -1.042 1.00 0.00 O ATOM 486 CB GLN A 30 -3.154 -12.483 -0.993 1.00 0.00 C ATOM 487 CG GLN A 30 -1.746 -12.936 -0.628 1.00 0.00 C ATOM 488 CD GLN A 30 -1.116 -13.882 -1.638 1.00 0.00 C ATOM 489 OE1 GLN A 30 -1.894 -14.752 -2.199 1.00 0.00 O flip ATOM 490 NE2 GLN A 30 0.088 -13.863 -1.848 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.099 -13.319 1.165 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.022 -10.838 0.343 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.788 -13.360 -1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.125 -11.965 -1.951 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.109 -12.058 -0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.775 -13.427 0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.674 -13.165 -1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.506 -14.545 -2.480 1.00 0.00 H new ATOM 499 N GLN A 31 -6.148 -11.350 -0.378 1.00 0.00 N ATOM 500 CA GLN A 31 -7.394 -10.717 -0.787 1.00 0.00 C ATOM 501 C GLN A 31 -7.580 -9.411 -0.021 1.00 0.00 C ATOM 502 O GLN A 31 -7.900 -8.382 -0.614 1.00 0.00 O ATOM 503 CB GLN A 31 -8.550 -11.675 -0.517 1.00 0.00 C ATOM 504 CG GLN A 31 -9.927 -11.188 -0.880 1.00 0.00 C ATOM 505 CD GLN A 31 -10.967 -12.255 -0.616 1.00 0.00 C ATOM 506 OE1 GLN A 31 -10.688 -13.459 -0.709 1.00 0.00 O ATOM 507 NE2 GLN A 31 -12.147 -11.847 -0.270 1.00 0.00 N ATOM 0 H GLN A 31 -6.276 -12.277 0.028 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.367 -10.488 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.361 -12.600 -1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.545 -11.924 0.544 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.164 -10.294 -0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.951 -10.905 -1.932 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -12.342 -10.848 -0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.881 -12.525 -0.064 1.00 0.00 H new ATOM 516 N ARG A 32 -7.328 -9.457 1.290 1.00 0.00 N ATOM 517 CA ARG A 32 -7.405 -8.275 2.153 1.00 0.00 C ATOM 518 C ARG A 32 -6.466 -7.189 1.661 1.00 0.00 C ATOM 519 O ARG A 32 -6.848 -6.021 1.582 1.00 0.00 O ATOM 520 CB ARG A 32 -7.054 -8.614 3.598 1.00 0.00 C ATOM 521 CG ARG A 32 -8.034 -9.523 4.300 1.00 0.00 C ATOM 522 CD ARG A 32 -7.589 -9.777 5.726 1.00 0.00 C ATOM 523 NE ARG A 32 -8.576 -10.531 6.509 1.00 0.00 N ATOM 524 CZ ARG A 32 -8.464 -10.791 7.821 1.00 0.00 C ATOM 525 NH1 ARG A 32 -7.347 -10.461 8.474 1.00 0.00 N ATOM 526 NH2 ARG A 32 -9.459 -11.382 8.474 1.00 0.00 N ATOM 0 H ARG A 32 -7.066 -10.311 1.782 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.434 -7.917 2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.070 -9.083 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.975 -7.686 4.163 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.026 -9.071 4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.113 -10.468 3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.647 -10.325 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.397 -8.823 6.216 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.402 -10.881 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.579 -10.011 7.976 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.262 -10.659 9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.312 -11.640 7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.370 -11.578 9.471 1.00 0.00 H new ATOM 540 N CYS A 33 -5.252 -7.588 1.299 1.00 0.00 N ATOM 541 CA CYS A 33 -4.254 -6.650 0.792 1.00 0.00 C ATOM 542 C CYS A 33 -4.766 -5.976 -0.477 1.00 0.00 C ATOM 543 O CYS A 33 -4.657 -4.755 -0.635 1.00 0.00 O ATOM 544 CB CYS A 33 -2.939 -7.373 0.484 1.00 0.00 C ATOM 545 SG CYS A 33 -2.260 -8.337 1.865 1.00 0.00 S ATOM 0 H CYS A 33 -4.934 -8.556 1.347 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.074 -5.897 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.097 -8.040 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.198 -6.635 0.175 1.00 0.00 H new ATOM 550 N GLN A 34 -5.360 -6.772 -1.364 1.00 0.00 N ATOM 551 CA GLN A 34 -5.885 -6.271 -2.624 1.00 0.00 C ATOM 552 C GLN A 34 -7.059 -5.335 -2.385 1.00 0.00 C ATOM 553 O GLN A 34 -7.238 -4.358 -3.108 1.00 0.00 O ATOM 554 CB GLN A 34 -6.313 -7.411 -3.520 1.00 0.00 C ATOM 555 CG GLN A 34 -5.184 -8.333 -3.905 1.00 0.00 C ATOM 556 CD GLN A 34 -5.622 -9.450 -4.814 1.00 0.00 C ATOM 557 OE1 GLN A 34 -6.553 -9.303 -5.612 1.00 0.00 O ATOM 558 NE2 GLN A 34 -4.973 -10.571 -4.703 1.00 0.00 N ATOM 0 H GLN A 34 -5.488 -7.775 -1.227 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.088 -5.716 -3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.086 -7.989 -3.014 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.762 -7.002 -4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.402 -7.755 -4.399 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.745 -8.757 -3.002 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.209 -10.654 -4.032 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.227 -11.368 -5.287 1.00 0.00 H new ATOM 567 N GLN A 35 -7.866 -5.650 -1.371 1.00 0.00 N ATOM 568 CA GLN A 35 -8.979 -4.785 -0.976 1.00 0.00 C ATOM 569 C GLN A 35 -8.433 -3.429 -0.561 1.00 0.00 C ATOM 570 O GLN A 35 -8.916 -2.391 -1.004 1.00 0.00 O ATOM 571 CB GLN A 35 -9.783 -5.378 0.188 1.00 0.00 C ATOM 572 CG GLN A 35 -10.465 -6.712 -0.079 1.00 0.00 C ATOM 573 CD GLN A 35 -11.382 -6.688 -1.278 1.00 0.00 C ATOM 574 OE1 GLN A 35 -12.555 -6.338 -1.171 1.00 0.00 O ATOM 575 NE2 GLN A 35 -10.890 -7.120 -2.404 1.00 0.00 N ATOM 0 H GLN A 35 -7.770 -6.496 -0.809 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.648 -4.689 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.114 -5.499 1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.545 -4.656 0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.703 -7.477 -0.229 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.038 -7.001 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.911 -7.403 -2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.483 -7.176 -3.232 1.00 0.00 H new ATOM 584 N GLU A 36 -7.391 -3.462 0.264 1.00 0.00 N ATOM 585 CA GLU A 36 -6.712 -2.265 0.723 1.00 0.00 C ATOM 586 C GLU A 36 -6.179 -1.460 -0.436 1.00 0.00 C ATOM 587 O GLU A 36 -6.387 -0.264 -0.495 1.00 0.00 O ATOM 588 CB GLU A 36 -5.568 -2.607 1.668 1.00 0.00 C ATOM 589 CG GLU A 36 -6.013 -3.155 3.005 1.00 0.00 C ATOM 590 CD GLU A 36 -6.935 -2.208 3.733 1.00 0.00 C ATOM 591 OE1 GLU A 36 -6.445 -1.303 4.440 1.00 0.00 O ATOM 592 OE2 GLU A 36 -8.165 -2.372 3.627 1.00 0.00 O ATOM 0 H GLU A 36 -6.995 -4.327 0.632 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.449 -1.668 1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.919 -3.338 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.970 -1.711 1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.520 -4.108 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.138 -3.354 3.623 1.00 0.00 H new ATOM 599 N TYR A 37 -5.516 -2.129 -1.361 1.00 0.00 N ATOM 600 CA TYR A 37 -4.959 -1.477 -2.548 1.00 0.00 C ATOM 601 C TYR A 37 -6.030 -0.726 -3.348 1.00 0.00 C ATOM 602 O TYR A 37 -5.783 0.349 -3.838 1.00 0.00 O ATOM 603 CB TYR A 37 -4.186 -2.477 -3.437 1.00 0.00 C ATOM 604 CG TYR A 37 -3.591 -1.868 -4.697 1.00 0.00 C ATOM 605 CD1 TYR A 37 -4.138 -2.125 -5.950 1.00 0.00 C ATOM 606 CD2 TYR A 37 -2.489 -1.031 -4.626 1.00 0.00 C ATOM 607 CE1 TYR A 37 -3.596 -1.564 -7.094 1.00 0.00 C ATOM 608 CE2 TYR A 37 -1.944 -0.467 -5.760 1.00 0.00 C ATOM 609 CZ TYR A 37 -2.497 -0.736 -6.989 1.00 0.00 C ATOM 610 OH TYR A 37 -1.947 -0.171 -8.125 1.00 0.00 O ATOM 0 H TYR A 37 -5.345 -3.134 -1.318 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.245 -0.733 -2.194 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.383 -2.922 -2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.858 -3.286 -3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.999 -2.772 -6.032 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.048 -0.816 -3.664 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.030 -1.773 -8.061 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.086 0.184 -5.683 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.180 0.386 -7.875 1.00 0.00 H new