USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 267 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 33 THR OG1 : rot 180:sc= 0.186 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.382 K(o=-0.2,f=-5.7!) USER MOD Set 2.1: A 7 CYS SG : rot -65:sc= 1.24 USER MOD Set 2.2: A 10 CYS SG : rot 167:sc= 0.221 USER MOD Set 2.3: A 55 CYS SG : rot -48:sc= -0.168 USER MOD Set 2.4: A 58 CYS SG : rot 139:sc= 0.818 USER MOD Set 3.1: A 4 HIS : no HD1:sc= -0.0627 X(o=-0.043,f=-0.078) USER MOD Set 3.2: A 6 TYR OH : rot 156:sc= 0.0199 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= 0.342 (180deg=0.195) USER MOD Single : A 38 ASN :FLIP amide:sc= 0.714 F(o=0,f=0.71) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS :FLIP no HE2:sc= -0.0112 F(o=-1.8,f=-0.011) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.256 USER MOD Single : A 59 GLN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -2.694 4.522 -6.554 1.00 0.00 N ATOM 59 CA LEU A 3 -2.421 3.237 -5.937 1.00 0.00 C ATOM 60 C LEU A 3 -1.828 3.466 -4.559 1.00 0.00 C ATOM 61 O LEU A 3 -1.212 4.500 -4.306 1.00 0.00 O ATOM 62 CB LEU A 3 -1.446 2.398 -6.782 1.00 0.00 C ATOM 63 CG LEU A 3 -2.012 1.804 -8.079 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.292 2.888 -9.105 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.051 0.773 -8.647 1.00 0.00 C ATOM 0 HA LEU A 3 -3.359 2.686 -5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.589 3.022 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.074 1.581 -6.165 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.957 1.315 -7.843 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.692 2.436 -10.012 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.018 3.593 -8.701 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.367 3.415 -9.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.464 0.359 -9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.093 1.247 -8.860 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.906 -0.028 -7.922 1.00 0.00 H new ATOM 77 N HIS A 4 -2.013 2.516 -3.666 1.00 0.00 N ATOM 78 CA HIS A 4 -1.452 2.640 -2.333 1.00 0.00 C ATOM 79 C HIS A 4 -0.122 1.925 -2.280 1.00 0.00 C ATOM 80 O HIS A 4 -0.039 0.719 -2.516 1.00 0.00 O ATOM 81 CB HIS A 4 -2.374 2.057 -1.270 1.00 0.00 C ATOM 82 CG HIS A 4 -3.646 2.816 -1.056 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.696 2.314 -0.326 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.033 4.045 -1.471 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.674 3.198 -0.299 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.301 4.261 -0.990 1.00 0.00 N ATOM 0 H HIS A 4 -2.540 1.659 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.326 3.702 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.621 1.032 -1.546 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.832 2.010 -0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.451 4.730 -2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.622 3.074 0.204 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.861 5.100 -1.141 1.00 0.00 H new ATOM 95 N TYR A 5 0.898 2.669 -1.932 1.00 0.00 N ATOM 96 CA TYR A 5 2.254 2.151 -1.907 1.00 0.00 C ATOM 97 C TYR A 5 2.622 1.693 -0.510 1.00 0.00 C ATOM 98 O TYR A 5 2.532 2.462 0.445 1.00 0.00 O ATOM 99 CB TYR A 5 3.251 3.218 -2.367 1.00 0.00 C ATOM 100 CG TYR A 5 3.436 3.334 -3.866 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.449 2.944 -4.760 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.621 3.840 -4.382 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.641 3.053 -6.125 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.820 3.952 -5.740 1.00 0.00 C ATOM 105 CZ TYR A 5 3.827 3.557 -6.611 1.00 0.00 C ATOM 106 OH TYR A 5 4.024 3.660 -7.971 1.00 0.00 O ATOM 0 H TYR A 5 0.818 3.648 -1.658 1.00 0.00 H new ATOM 0 HA TYR A 5 2.299 1.302 -2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.925 4.185 -1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.219 3.005 -1.914 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.517 2.549 -4.384 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.402 4.152 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.863 2.744 -6.808 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.750 4.348 -6.121 1.00 0.00 H new ATOM 0 HH TYR A 5 4.912 4.036 -8.145 1.00 0.00 H new ATOM 116 N TYR A 6 3.021 0.443 -0.396 1.00 0.00 N ATOM 117 CA TYR A 6 3.519 -0.089 0.858 1.00 0.00 C ATOM 118 C TYR A 6 4.860 -0.751 0.601 1.00 0.00 C ATOM 119 O TYR A 6 5.017 -1.473 -0.380 1.00 0.00 O ATOM 120 CB TYR A 6 2.524 -1.084 1.454 1.00 0.00 C ATOM 121 CG TYR A 6 1.135 -0.510 1.616 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.815 0.291 2.703 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.146 -0.764 0.675 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.453 0.822 2.847 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.122 -0.238 0.813 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.417 0.554 1.900 1.00 0.00 C ATOM 127 OH TYR A 6 -2.684 1.081 2.039 1.00 0.00 O ATOM 0 H TYR A 6 3.010 -0.229 -1.163 1.00 0.00 H new ATOM 0 HA TYR A 6 3.643 0.718 1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.474 -1.965 0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.889 -1.416 2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.568 0.503 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.373 -1.384 -0.180 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.687 1.444 3.698 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.880 -0.446 0.072 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.114 1.136 1.160 1.00 0.00 H new ATOM 137 N CYS A 7 5.836 -0.485 1.449 1.00 0.00 N ATOM 138 CA CYS A 7 7.183 -0.940 1.172 1.00 0.00 C ATOM 139 C CYS A 7 7.390 -2.390 1.523 1.00 0.00 C ATOM 140 O CYS A 7 6.993 -2.858 2.591 1.00 0.00 O ATOM 141 CB CYS A 7 8.237 -0.119 1.897 1.00 0.00 C ATOM 142 SG CYS A 7 9.885 -0.435 1.190 1.00 0.00 S ATOM 0 H CYS A 7 5.724 0.034 2.320 1.00 0.00 H new ATOM 0 HA CYS A 7 7.301 -0.811 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.998 0.942 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.235 -0.369 2.958 1.00 0.00 H new ATOM 0 HG CYS A 7 10.222 -1.671 1.410 1.00 0.00 H new ATOM 147 N ARG A 8 8.053 -3.087 0.619 1.00 0.00 N ATOM 148 CA ARG A 8 8.490 -4.429 0.885 1.00 0.00 C ATOM 149 C ARG A 8 9.572 -4.392 1.959 1.00 0.00 C ATOM 150 O ARG A 8 10.544 -3.640 1.859 1.00 0.00 O ATOM 151 CB ARG A 8 8.981 -5.115 -0.404 1.00 0.00 C ATOM 152 CG ARG A 8 10.229 -4.500 -1.025 1.00 0.00 C ATOM 153 CD ARG A 8 11.499 -5.160 -0.504 1.00 0.00 C ATOM 154 NE ARG A 8 12.699 -4.489 -0.987 1.00 0.00 N ATOM 155 CZ ARG A 8 13.940 -4.911 -0.741 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.145 -5.992 0.000 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.979 -4.249 -1.230 1.00 0.00 N ATOM 0 H ARG A 8 8.298 -2.737 -0.307 1.00 0.00 H new ATOM 0 HA ARG A 8 7.653 -5.023 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.181 -6.164 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.177 -5.090 -1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.184 -4.602 -2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.257 -3.433 -0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.492 -5.151 0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.518 -6.205 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 8 12.583 -3.645 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.351 -6.505 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.096 -6.311 0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.831 -3.414 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.927 -4.575 -1.040 1.00 0.00 H new ATOM 171 N HIS A 9 9.309 -5.118 3.028 1.00 0.00 N ATOM 172 CA HIS A 9 10.270 -5.353 4.117 1.00 0.00 C ATOM 173 C HIS A 9 10.233 -4.221 5.144 1.00 0.00 C ATOM 174 O HIS A 9 10.854 -4.308 6.201 1.00 0.00 O ATOM 175 CB HIS A 9 11.699 -5.563 3.580 1.00 0.00 C ATOM 176 CG HIS A 9 12.701 -5.945 4.631 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.844 -5.218 4.887 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.722 -6.985 5.496 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.524 -5.794 5.860 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.864 -6.868 6.247 1.00 0.00 N ATOM 0 H HIS A 9 8.409 -5.574 3.178 1.00 0.00 H new ATOM 0 HA HIS A 9 9.969 -6.273 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.677 -6.339 2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.031 -4.646 3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.978 -7.763 5.580 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.461 -5.446 6.269 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.156 -7.508 6.985 1.00 0.00 H new ATOM 189 N CYS A 10 9.498 -3.165 4.840 1.00 0.00 N ATOM 190 CA CYS A 10 9.324 -2.079 5.794 1.00 0.00 C ATOM 191 C CYS A 10 7.867 -1.958 6.207 1.00 0.00 C ATOM 192 O CYS A 10 7.553 -1.764 7.377 1.00 0.00 O ATOM 193 CB CYS A 10 9.784 -0.748 5.207 1.00 0.00 C ATOM 194 SG CYS A 10 11.486 -0.727 4.639 1.00 0.00 S ATOM 0 H CYS A 10 9.016 -3.035 3.950 1.00 0.00 H new ATOM 0 HA CYS A 10 9.935 -2.313 6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.133 -0.491 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.657 0.029 5.961 1.00 0.00 H new ATOM 0 HG CYS A 10 11.692 0.339 3.923 1.00 0.00 H new ATOM 199 N GLY A 11 6.980 -2.087 5.231 1.00 0.00 N ATOM 200 CA GLY A 11 5.573 -1.880 5.481 1.00 0.00 C ATOM 201 C GLY A 11 5.194 -0.417 5.388 1.00 0.00 C ATOM 202 O GLY A 11 4.014 -0.069 5.478 1.00 0.00 O ATOM 0 H GLY A 11 7.213 -2.332 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.988 -2.453 4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.320 -2.259 6.471 1.00 0.00 H new ATOM 206 N VAL A 12 6.198 0.445 5.198 1.00 0.00 N ATOM 207 CA VAL A 12 5.969 1.875 5.145 1.00 0.00 C ATOM 208 C VAL A 12 5.090 2.264 3.978 1.00 0.00 C ATOM 209 O VAL A 12 5.291 1.822 2.847 1.00 0.00 O ATOM 210 CB VAL A 12 7.277 2.704 5.145 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.295 2.160 4.175 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.996 4.145 4.798 1.00 0.00 C ATOM 0 H VAL A 12 7.173 0.169 5.079 1.00 0.00 H new ATOM 0 HA VAL A 12 5.441 2.118 6.067 1.00 0.00 H new ATOM 0 HB VAL A 12 7.687 2.636 6.153 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.195 2.774 4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.544 1.134 4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.882 2.178 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.929 4.709 4.804 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.545 4.199 3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.311 4.569 5.532 1.00 0.00 H new ATOM 222 N LYS A 13 4.099 3.078 4.291 1.00 0.00 N ATOM 223 CA LYS A 13 3.159 3.576 3.313 1.00 0.00 C ATOM 224 C LYS A 13 3.830 4.673 2.502 1.00 0.00 C ATOM 225 O LYS A 13 3.872 5.832 2.914 1.00 0.00 O ATOM 226 CB LYS A 13 1.897 4.111 4.002 1.00 0.00 C ATOM 227 CG LYS A 13 1.159 3.092 4.869 1.00 0.00 C ATOM 228 CD LYS A 13 1.875 2.823 6.187 1.00 0.00 C ATOM 229 CE LYS A 13 1.104 1.854 7.072 1.00 0.00 C ATOM 230 NZ LYS A 13 1.134 0.460 6.549 1.00 0.00 N ATOM 0 H LYS A 13 3.925 3.413 5.239 1.00 0.00 H new ATOM 0 HA LYS A 13 2.858 2.765 2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.173 4.963 4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.213 4.481 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.152 3.455 5.073 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.055 2.157 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.866 2.417 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.018 3.763 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.525 1.871 8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.069 2.186 7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.924 -0.205 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.422 0.356 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.077 0.254 6.162 1.00 0.00 H new ATOM 244 N VAL A 14 4.364 4.290 1.356 1.00 0.00 N ATOM 245 CA VAL A 14 5.195 5.179 0.561 1.00 0.00 C ATOM 246 C VAL A 14 4.349 6.243 -0.136 1.00 0.00 C ATOM 247 O VAL A 14 4.756 7.396 -0.241 1.00 0.00 O ATOM 248 CB VAL A 14 6.019 4.413 -0.509 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.391 5.041 -0.679 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.162 2.934 -0.174 1.00 0.00 C ATOM 0 H VAL A 14 4.236 3.362 0.952 1.00 0.00 H new ATOM 0 HA VAL A 14 5.887 5.654 1.257 1.00 0.00 H new ATOM 0 HB VAL A 14 5.470 4.488 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.953 4.490 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.280 6.078 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.927 5.007 0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.746 2.440 -0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.669 2.825 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.174 2.477 -0.116 1.00 0.00 H new ATOM 260 N GLY A 15 3.164 5.857 -0.589 1.00 0.00 N ATOM 261 CA GLY A 15 2.336 6.771 -1.356 1.00 0.00 C ATOM 262 C GLY A 15 1.188 7.337 -0.550 1.00 0.00 C ATOM 263 O GLY A 15 0.942 8.542 -0.561 1.00 0.00 O ATOM 0 H GLY A 15 2.761 4.932 -0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.953 7.590 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.940 6.251 -2.228 1.00 0.00 H new ATOM 515 N THR A 33 -26.458 -5.798 -0.198 1.00 0.00 N ATOM 516 CA THR A 33 -26.597 -6.895 -1.138 1.00 0.00 C ATOM 517 C THR A 33 -25.396 -6.984 -2.076 1.00 0.00 C ATOM 518 O THR A 33 -24.468 -6.176 -1.997 1.00 0.00 O ATOM 519 CB THR A 33 -27.903 -6.780 -1.958 1.00 0.00 C ATOM 520 OG1 THR A 33 -28.178 -8.011 -2.632 1.00 0.00 O ATOM 521 CG2 THR A 33 -27.811 -5.665 -2.982 1.00 0.00 C ATOM 0 HA THR A 33 -26.642 -7.811 -0.548 1.00 0.00 H new ATOM 0 HB THR A 33 -28.710 -6.554 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 33 -29.008 -7.924 -3.146 1.00 0.00 H new ATOM 0 HG21 THR A 33 -28.744 -5.608 -3.543 1.00 0.00 H new ATOM 0 HG22 THR A 33 -27.636 -4.717 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 33 -26.987 -5.867 -3.667 1.00 0.00 H new ATOM 529 N ASN A 34 -25.437 -7.962 -2.967 1.00 0.00 N ATOM 530 CA ASN A 34 -24.332 -8.252 -3.877 1.00 0.00 C ATOM 531 C ASN A 34 -23.934 -7.024 -4.698 1.00 0.00 C ATOM 532 O ASN A 34 -22.770 -6.629 -4.707 1.00 0.00 O ATOM 533 CB ASN A 34 -24.697 -9.421 -4.808 1.00 0.00 C ATOM 534 CG ASN A 34 -25.916 -9.148 -5.681 1.00 0.00 C ATOM 535 OD1 ASN A 34 -26.841 -8.436 -5.288 1.00 0.00 O ATOM 536 ND2 ASN A 34 -25.918 -9.701 -6.878 1.00 0.00 N ATOM 0 H ASN A 34 -26.239 -8.581 -3.082 1.00 0.00 H new ATOM 0 HA ASN A 34 -23.472 -8.535 -3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -23.844 -9.644 -5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -24.884 -10.310 -4.205 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -26.702 -9.544 -7.511 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -25.135 -10.285 -7.171 1.00 0.00 H new ATOM 543 N GLU A 35 -24.906 -6.406 -5.356 1.00 0.00 N ATOM 544 CA GLU A 35 -24.649 -5.249 -6.204 1.00 0.00 C ATOM 545 C GLU A 35 -24.136 -4.067 -5.383 1.00 0.00 C ATOM 546 O GLU A 35 -23.440 -3.200 -5.901 1.00 0.00 O ATOM 547 CB GLU A 35 -25.906 -4.873 -6.987 1.00 0.00 C ATOM 548 CG GLU A 35 -27.076 -4.517 -6.104 1.00 0.00 C ATOM 549 CD GLU A 35 -28.354 -4.289 -6.879 1.00 0.00 C ATOM 550 OE1 GLU A 35 -28.533 -3.190 -7.438 1.00 0.00 O ATOM 551 OE2 GLU A 35 -29.189 -5.216 -6.933 1.00 0.00 O ATOM 0 H GLU A 35 -25.885 -6.689 -5.318 1.00 0.00 H new ATOM 0 HA GLU A 35 -23.869 -5.515 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -25.681 -4.028 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -26.187 -5.706 -7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -27.234 -5.317 -5.380 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -26.836 -3.617 -5.537 1.00 0.00 H new ATOM 558 N GLU A 36 -24.469 -4.045 -4.098 1.00 0.00 N ATOM 559 CA GLU A 36 -23.999 -2.992 -3.210 1.00 0.00 C ATOM 560 C GLU A 36 -22.539 -3.229 -2.833 1.00 0.00 C ATOM 561 O GLU A 36 -21.781 -2.293 -2.601 1.00 0.00 O ATOM 562 CB GLU A 36 -24.866 -2.944 -1.953 1.00 0.00 C ATOM 563 CG GLU A 36 -26.298 -2.517 -2.216 1.00 0.00 C ATOM 564 CD GLU A 36 -26.404 -1.088 -2.702 1.00 0.00 C ATOM 565 OE1 GLU A 36 -26.270 -0.166 -1.873 1.00 0.00 O ATOM 566 OE2 GLU A 36 -26.627 -0.884 -3.914 1.00 0.00 O ATOM 0 H GLU A 36 -25.062 -4.744 -3.649 1.00 0.00 H new ATOM 0 HA GLU A 36 -24.074 -2.036 -3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -24.870 -3.929 -1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -24.416 -2.255 -1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -26.740 -3.182 -2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -26.880 -2.629 -1.301 1.00 0.00 H new ATOM 573 N ARG A 37 -22.151 -4.494 -2.780 1.00 0.00 N ATOM 574 CA ARG A 37 -20.790 -4.857 -2.408 1.00 0.00 C ATOM 575 C ARG A 37 -19.858 -4.801 -3.616 1.00 0.00 C ATOM 576 O ARG A 37 -18.741 -4.296 -3.523 1.00 0.00 O ATOM 577 CB ARG A 37 -20.755 -6.261 -1.796 1.00 0.00 C ATOM 578 CG ARG A 37 -21.683 -6.445 -0.605 1.00 0.00 C ATOM 579 CD ARG A 37 -21.533 -7.831 -0.002 1.00 0.00 C ATOM 580 NE ARG A 37 -22.592 -8.143 0.958 1.00 0.00 N ATOM 581 CZ ARG A 37 -22.547 -9.162 1.820 1.00 0.00 C ATOM 582 NH1 ARG A 37 -21.465 -9.930 1.891 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.582 -9.406 2.615 1.00 0.00 N ATOM 0 H ARG A 37 -22.758 -5.287 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 37 -20.446 -4.135 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -21.020 -6.987 -2.565 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -19.734 -6.484 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -21.463 -5.691 0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -22.716 -6.291 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -21.540 -8.573 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -20.565 -7.905 0.493 1.00 0.00 H new ATOM 0 HE ARG A 37 -23.417 -7.544 0.970 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.666 -9.742 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -21.434 -10.707 2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -24.412 -8.815 2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -23.547 -10.184 3.273 1.00 0.00 H new ATOM 597 N ASN A 38 -20.328 -5.314 -4.748 1.00 0.00 N ATOM 598 CA ASN A 38 -19.498 -5.422 -5.947 1.00 0.00 C ATOM 599 C ASN A 38 -19.329 -4.084 -6.657 1.00 0.00 C ATOM 600 O ASN A 38 -18.281 -3.823 -7.243 1.00 0.00 O ATOM 601 CB ASN A 38 -20.070 -6.456 -6.922 1.00 0.00 C ATOM 602 CG ASN A 38 -19.900 -7.880 -6.428 1.00 0.00 C ATOM 603 OD1 ASN A 38 -18.753 -8.473 -6.719 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -20.790 -8.443 -5.788 1.00 0.00 N flip ATOM 0 H ASN A 38 -21.280 -5.662 -4.863 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.514 -5.750 -5.612 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -21.129 -6.254 -7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -19.578 -6.350 -7.889 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -21.660 -7.952 -5.584 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -20.656 -9.400 -5.462 1.00 0.00 H new ATOM 611 N ASP A 39 -20.350 -3.237 -6.617 1.00 0.00 N ATOM 612 CA ASP A 39 -20.262 -1.934 -7.272 1.00 0.00 C ATOM 613 C ASP A 39 -19.406 -0.984 -6.452 1.00 0.00 C ATOM 614 O ASP A 39 -18.529 -0.303 -6.982 1.00 0.00 O ATOM 615 CB ASP A 39 -21.646 -1.328 -7.491 1.00 0.00 C ATOM 616 CG ASP A 39 -21.578 0.027 -8.169 1.00 0.00 C ATOM 617 OD1 ASP A 39 -21.742 1.054 -7.480 1.00 0.00 O ATOM 618 OD2 ASP A 39 -21.363 0.071 -9.399 1.00 0.00 O ATOM 0 H ASP A 39 -21.236 -3.422 -6.147 1.00 0.00 H new ATOM 0 HA ASP A 39 -19.797 -2.084 -8.246 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -22.246 -2.006 -8.098 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -22.152 -1.227 -6.531 1.00 0.00 H new ATOM 623 N MET A 40 -19.649 -0.959 -5.150 1.00 0.00 N ATOM 624 CA MET A 40 -18.890 -0.109 -4.243 1.00 0.00 C ATOM 625 C MET A 40 -17.617 -0.808 -3.782 1.00 0.00 C ATOM 626 O MET A 40 -17.071 -0.476 -2.735 1.00 0.00 O ATOM 627 CB MET A 40 -19.728 0.288 -3.022 1.00 0.00 C ATOM 628 CG MET A 40 -20.906 1.200 -3.333 1.00 0.00 C ATOM 629 SD MET A 40 -22.261 0.353 -4.171 1.00 0.00 S ATOM 630 CE MET A 40 -23.439 1.690 -4.332 1.00 0.00 C ATOM 0 H MET A 40 -20.369 -1.520 -4.696 1.00 0.00 H new ATOM 0 HA MET A 40 -18.622 0.794 -4.792 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.102 -0.617 -2.544 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.081 0.785 -2.299 1.00 0.00 H new ATOM 0 HG2 MET A 40 -21.277 1.633 -2.404 1.00 0.00 H new ATOM 0 HG3 MET A 40 -20.563 2.026 -3.955 1.00 0.00 H new ATOM 0 HE1 MET A 40 -24.336 1.326 -4.833 1.00 0.00 H new ATOM 0 HE2 MET A 40 -23.702 2.064 -3.343 1.00 0.00 H new ATOM 0 HE3 MET A 40 -22.997 2.495 -4.919 1.00 0.00 H new ATOM 761 N VAL A 49 -5.961 -1.104 -4.306 1.00 0.00 N ATOM 762 CA VAL A 49 -4.642 -0.810 -4.807 1.00 0.00 C ATOM 763 C VAL A 49 -3.585 -1.058 -3.733 1.00 0.00 C ATOM 764 O VAL A 49 -3.297 -0.203 -2.902 1.00 0.00 O ATOM 765 CB VAL A 49 -4.560 0.638 -5.330 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.321 0.761 -6.641 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.106 1.643 -4.310 1.00 0.00 C ATOM 0 HA VAL A 49 -4.443 -1.482 -5.642 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.508 0.872 -5.495 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.258 1.787 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.885 0.088 -7.379 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.366 0.496 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.030 2.652 -4.717 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.150 1.415 -4.098 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.526 1.579 -3.389 1.00 0.00 H new ATOM 777 N HIS A 50 -3.017 -2.243 -3.762 1.00 0.00 N ATOM 778 CA HIS A 50 -2.040 -2.661 -2.777 1.00 0.00 C ATOM 779 C HIS A 50 -0.768 -3.080 -3.487 1.00 0.00 C ATOM 780 O HIS A 50 -0.609 -4.238 -3.875 1.00 0.00 O ATOM 781 CB HIS A 50 -2.603 -3.823 -1.948 1.00 0.00 C ATOM 782 CG HIS A 50 -1.717 -4.283 -0.826 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.355 -3.671 0.325 1.00 0.00 N flip ATOM 784 CD2 HIS A 50 -1.130 -5.529 -0.790 1.00 0.00 C flip ATOM 785 CE1 HIS A 50 -0.573 -4.548 1.029 1.00 0.00 C flip ATOM 786 NE2 HIS A 50 -0.452 -5.661 0.334 1.00 0.00 N flip ATOM 0 H HIS A 50 -3.219 -2.948 -4.471 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.816 -1.834 -2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.565 -3.522 -1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.792 -4.666 -2.612 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.617 -2.729 0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.212 -6.280 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.129 -4.358 1.995 1.00 0.00 H new ATOM 795 N VAL A 51 0.132 -2.134 -3.661 1.00 0.00 N ATOM 796 CA VAL A 51 1.366 -2.388 -4.374 1.00 0.00 C ATOM 797 C VAL A 51 2.555 -2.321 -3.434 1.00 0.00 C ATOM 798 O VAL A 51 2.731 -1.348 -2.694 1.00 0.00 O ATOM 799 CB VAL A 51 1.563 -1.408 -5.554 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.679 -1.795 -6.723 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.254 0.012 -5.141 1.00 0.00 C ATOM 0 H VAL A 51 0.031 -1.179 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 51 1.297 -3.395 -4.786 1.00 0.00 H new ATOM 0 HB VAL A 51 2.608 -1.466 -5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.832 -1.093 -7.543 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.934 -2.802 -7.054 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.366 -1.769 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.401 0.678 -5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.219 0.076 -4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.918 0.307 -4.329 1.00 0.00 H new ATOM 811 N LEU A 52 3.349 -3.374 -3.449 1.00 0.00 N ATOM 812 CA LEU A 52 4.525 -3.459 -2.609 1.00 0.00 C ATOM 813 C LEU A 52 5.730 -2.941 -3.376 1.00 0.00 C ATOM 814 O LEU A 52 6.136 -3.518 -4.385 1.00 0.00 O ATOM 815 CB LEU A 52 4.761 -4.904 -2.137 1.00 0.00 C ATOM 816 CG LEU A 52 3.730 -5.480 -1.143 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.604 -4.594 0.087 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.367 -5.689 -1.797 1.00 0.00 C ATOM 0 H LEU A 52 3.197 -4.190 -4.041 1.00 0.00 H new ATOM 0 HA LEU A 52 4.372 -2.844 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.787 -5.550 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.747 -4.955 -1.674 1.00 0.00 H new ATOM 0 HG LEU A 52 4.097 -6.457 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.871 -5.023 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.570 -4.526 0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.280 -3.598 -0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.670 -6.096 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.990 -4.735 -2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.466 -6.386 -2.629 1.00 0.00 H new ATOM 830 N THR A 53 6.287 -1.843 -2.905 1.00 0.00 N ATOM 831 CA THR A 53 7.355 -1.166 -3.614 1.00 0.00 C ATOM 832 C THR A 53 8.497 -0.819 -2.660 1.00 0.00 C ATOM 833 O THR A 53 8.516 -1.267 -1.515 1.00 0.00 O ATOM 834 CB THR A 53 6.819 0.111 -4.303 1.00 0.00 C ATOM 835 OG1 THR A 53 7.801 0.656 -5.195 1.00 0.00 O ATOM 836 CG2 THR A 53 6.426 1.158 -3.275 1.00 0.00 C ATOM 0 H THR A 53 6.015 -1.398 -2.028 1.00 0.00 H new ATOM 0 HA THR A 53 7.740 -1.838 -4.381 1.00 0.00 H new ATOM 0 HB THR A 53 5.935 -0.168 -4.876 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.443 1.462 -5.623 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.052 2.046 -3.785 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.647 0.757 -2.627 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.296 1.423 -2.675 1.00 0.00 H new ATOM 844 N ILE A 54 9.449 -0.038 -3.146 1.00 0.00 N ATOM 845 CA ILE A 54 10.609 0.348 -2.366 1.00 0.00 C ATOM 846 C ILE A 54 10.483 1.790 -1.870 1.00 0.00 C ATOM 847 O ILE A 54 10.219 2.712 -2.645 1.00 0.00 O ATOM 848 CB ILE A 54 11.903 0.138 -3.195 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.589 -1.152 -2.749 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.858 1.318 -3.091 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.647 -1.643 -3.708 1.00 0.00 C ATOM 0 H ILE A 54 9.437 0.345 -4.091 1.00 0.00 H new ATOM 0 HA ILE A 54 10.666 -0.290 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 54 11.619 0.060 -4.244 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.044 -0.991 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.835 -1.929 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.747 1.120 -3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.366 2.218 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.146 1.462 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.089 -2.562 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.195 -1.837 -4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.423 -0.884 -3.814 1.00 0.00 H new ATOM 863 N CYS A 55 10.647 1.961 -0.559 1.00 0.00 N ATOM 864 CA CYS A 55 10.536 3.271 0.067 1.00 0.00 C ATOM 865 C CYS A 55 11.778 4.108 -0.199 1.00 0.00 C ATOM 866 O CYS A 55 12.781 3.588 -0.689 1.00 0.00 O ATOM 867 CB CYS A 55 10.301 3.140 1.583 1.00 0.00 C ATOM 868 SG CYS A 55 11.703 2.488 2.541 1.00 0.00 S ATOM 0 H CYS A 55 10.858 1.203 0.090 1.00 0.00 H new ATOM 0 HA CYS A 55 9.676 3.776 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.039 4.121 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.440 2.491 1.745 1.00 0.00 H new ATOM 0 HG CYS A 55 12.168 1.423 1.959 1.00 0.00 H new ATOM 873 N GLU A 56 11.709 5.391 0.129 1.00 0.00 N ATOM 874 CA GLU A 56 12.836 6.300 -0.044 1.00 0.00 C ATOM 875 C GLU A 56 14.076 5.742 0.649 1.00 0.00 C ATOM 876 O GLU A 56 15.175 5.770 0.098 1.00 0.00 O ATOM 877 CB GLU A 56 12.478 7.678 0.525 1.00 0.00 C ATOM 878 CG GLU A 56 13.572 8.724 0.382 1.00 0.00 C ATOM 879 CD GLU A 56 13.903 9.043 -1.060 1.00 0.00 C ATOM 880 OE1 GLU A 56 15.077 8.893 -1.451 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.990 9.453 -1.811 1.00 0.00 O ATOM 0 H GLU A 56 10.876 5.830 0.520 1.00 0.00 H new ATOM 0 HA GLU A 56 13.054 6.402 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.579 8.040 0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.234 7.568 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 56 13.261 9.638 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.472 8.371 0.886 1.00 0.00 H new ATOM 888 N ASP A 57 13.879 5.204 1.846 1.00 0.00 N ATOM 889 CA ASP A 57 14.971 4.632 2.623 1.00 0.00 C ATOM 890 C ASP A 57 15.616 3.462 1.883 1.00 0.00 C ATOM 891 O ASP A 57 16.841 3.392 1.757 1.00 0.00 O ATOM 892 CB ASP A 57 14.463 4.171 3.986 1.00 0.00 C ATOM 893 CG ASP A 57 15.583 3.706 4.885 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.223 4.565 5.527 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.829 2.484 4.955 1.00 0.00 O ATOM 0 H ASP A 57 12.968 5.152 2.302 1.00 0.00 H new ATOM 0 HA ASP A 57 15.726 5.405 2.765 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.928 4.989 4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.748 3.360 3.850 1.00 0.00 H new ATOM 900 N CYS A 58 14.785 2.551 1.389 1.00 0.00 N ATOM 901 CA CYS A 58 15.264 1.420 0.601 1.00 0.00 C ATOM 902 C CYS A 58 15.951 1.901 -0.673 1.00 0.00 C ATOM 903 O CYS A 58 17.087 1.527 -0.954 1.00 0.00 O ATOM 904 CB CYS A 58 14.107 0.492 0.229 1.00 0.00 C ATOM 905 SG CYS A 58 13.572 -0.612 1.548 1.00 0.00 S ATOM 0 H CYS A 58 13.774 2.573 1.520 1.00 0.00 H new ATOM 0 HA CYS A 58 15.983 0.872 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.258 1.100 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.403 -0.109 -0.631 1.00 0.00 H new ATOM 0 HG CYS A 58 12.274 -0.683 1.554 1.00 0.00 H new ATOM 910 N GLN A 59 15.246 2.737 -1.428 1.00 0.00 N ATOM 911 CA GLN A 59 15.749 3.288 -2.682 1.00 0.00 C ATOM 912 C GLN A 59 17.090 3.983 -2.492 1.00 0.00 C ATOM 913 O GLN A 59 17.925 3.971 -3.386 1.00 0.00 O ATOM 914 CB GLN A 59 14.736 4.269 -3.279 1.00 0.00 C ATOM 915 CG GLN A 59 15.142 4.816 -4.639 1.00 0.00 C ATOM 916 CD GLN A 59 15.511 6.282 -4.599 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.657 7.153 -4.770 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.783 6.562 -4.391 1.00 0.00 N ATOM 0 H GLN A 59 14.307 3.053 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 59 15.894 2.455 -3.370 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.771 3.770 -3.371 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.599 5.101 -2.589 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.989 4.244 -5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.322 4.672 -5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.456 5.807 -4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.094 7.533 -4.367 1.00 0.00 H new ATOM 927 N GLU A 60 17.285 4.607 -1.345 1.00 0.00 N ATOM 928 CA GLU A 60 18.516 5.315 -1.071 1.00 0.00 C ATOM 929 C GLU A 60 19.696 4.362 -0.924 1.00 0.00 C ATOM 930 O GLU A 60 20.758 4.585 -1.505 1.00 0.00 O ATOM 931 CB GLU A 60 18.353 6.144 0.192 1.00 0.00 C ATOM 932 CG GLU A 60 18.134 7.613 -0.062 1.00 0.00 C ATOM 933 CD GLU A 60 19.345 8.293 -0.662 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.193 8.788 0.110 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.450 8.343 -1.906 1.00 0.00 O ATOM 0 H GLU A 60 16.603 4.636 -0.588 1.00 0.00 H new ATOM 0 HA GLU A 60 18.727 5.968 -1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.510 5.755 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.241 6.022 0.812 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.284 7.738 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.875 8.104 0.876 1.00 0.00 H new ATOM 942 N ALA A 61 19.500 3.294 -0.162 1.00 0.00 N ATOM 943 CA ALA A 61 20.543 2.296 0.031 1.00 0.00 C ATOM 944 C ALA A 61 20.796 1.604 -1.289 1.00 0.00 C ATOM 945 O ALA A 61 21.916 1.218 -1.623 1.00 0.00 O ATOM 946 CB ALA A 61 20.125 1.290 1.092 1.00 0.00 C ATOM 0 H ALA A 61 18.630 3.097 0.332 1.00 0.00 H new ATOM 0 HA ALA A 61 21.459 2.778 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.915 0.551 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.951 1.807 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.209 0.789 0.778 1.00 0.00 H new ATOM 952 N LEU A 62 19.715 1.488 -2.026 1.00 0.00 N ATOM 953 CA LEU A 62 19.693 0.890 -3.333 1.00 0.00 C ATOM 954 C LEU A 62 20.506 1.693 -4.340 1.00 0.00 C ATOM 955 O LEU A 62 21.418 1.178 -4.989 1.00 0.00 O ATOM 956 CB LEU A 62 18.245 0.853 -3.784 1.00 0.00 C ATOM 957 CG LEU A 62 17.746 -0.515 -4.166 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.356 -1.312 -2.931 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.591 -0.421 -5.149 1.00 0.00 C ATOM 0 H LEU A 62 18.800 1.819 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 62 20.132 -0.106 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.618 1.244 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.126 1.521 -4.637 1.00 0.00 H new ATOM 0 HG LEU A 62 18.559 -1.045 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.998 -2.297 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 62 18.224 -1.424 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.566 -0.787 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.251 -1.424 -5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.771 0.135 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.922 0.094 -6.051 1.00 0.00 H new ATOM 971 N ASP A 63 20.119 2.947 -4.483 1.00 0.00 N ATOM 972 CA ASP A 63 20.755 3.878 -5.404 1.00 0.00 C ATOM 973 C ASP A 63 22.242 4.021 -5.106 1.00 0.00 C ATOM 974 O ASP A 63 23.053 4.127 -6.026 1.00 0.00 O ATOM 975 CB ASP A 63 20.053 5.238 -5.326 1.00 0.00 C ATOM 976 CG ASP A 63 20.714 6.297 -6.184 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.566 7.047 -5.666 1.00 0.00 O ATOM 978 OD2 ASP A 63 20.372 6.394 -7.382 1.00 0.00 O ATOM 0 H ASP A 63 19.345 3.355 -3.958 1.00 0.00 H new ATOM 0 HA ASP A 63 20.661 3.484 -6.416 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.015 5.123 -5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.040 5.575 -4.289 1.00 0.00 H new