USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 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 7 CYS SG : rot 18:sc= 2.06 USER MOD Set 1.2: A 10 CYS SG : rot 169:sc= 0.211 USER MOD Set 1.3: A 55 CYS SG : rot -48:sc= 0.605 USER MOD Set 1.4: A 58 CYS SG : rot 144:sc= 0.849 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.036) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc=-0.00405 (180deg=-0.114) USER MOD Single : A 33 THR OG1 : rot 36:sc= 0.0469 USER MOD Single : A 34 ASN : amide:sc= 0.338 K(o=0.34,f=-6.2!) USER MOD Single : A 38 ASN : amide:sc= 0.833 K(o=0.83,f=-5.7!) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0848 X(o=-0.085,f=-0.0081) USER MOD Single : A 53 THR OG1 : rot 44:sc= 0.206 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -2.639 4.176 -6.630 1.00 0.00 N ATOM 59 CA LEU A 3 -2.369 2.866 -6.049 1.00 0.00 C ATOM 60 C LEU A 3 -1.851 3.052 -4.639 1.00 0.00 C ATOM 61 O LEU A 3 -1.237 4.072 -4.329 1.00 0.00 O ATOM 62 CB LEU A 3 -1.327 2.091 -6.869 1.00 0.00 C ATOM 63 CG LEU A 3 -1.755 1.665 -8.266 1.00 0.00 C ATOM 64 CD1 LEU A 3 -1.727 2.853 -9.183 1.00 0.00 C ATOM 65 CD2 LEU A 3 -0.856 0.556 -8.788 1.00 0.00 C ATOM 0 HA LEU A 3 -3.296 2.293 -6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.433 2.708 -6.958 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.045 1.199 -6.310 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.772 1.275 -8.224 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.034 2.548 -10.183 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.411 3.616 -8.811 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.716 3.259 -9.221 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.179 0.266 -9.788 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.174 0.911 -8.828 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.917 -0.305 -8.123 1.00 0.00 H new ATOM 77 N HIS A 4 -2.082 2.071 -3.787 1.00 0.00 N ATOM 78 CA HIS A 4 -1.613 2.160 -2.411 1.00 0.00 C ATOM 79 C HIS A 4 -0.201 1.627 -2.322 1.00 0.00 C ATOM 80 O HIS A 4 0.068 0.481 -2.679 1.00 0.00 O ATOM 81 CB HIS A 4 -2.510 1.385 -1.453 1.00 0.00 C ATOM 82 CG HIS A 4 -3.872 1.974 -1.269 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.953 1.631 -2.044 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.328 2.876 -0.371 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.014 2.298 -1.633 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.666 3.061 -0.614 1.00 0.00 N ATOM 0 H HIS A 4 -2.584 1.213 -4.016 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.640 3.210 -2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.616 0.364 -1.819 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.019 1.326 -0.482 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.745 3.362 0.397 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.004 2.231 -2.060 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.286 3.683 -0.095 1.00 0.00 H new ATOM 95 N TYR A 5 0.681 2.461 -1.820 1.00 0.00 N ATOM 96 CA TYR A 5 2.102 2.152 -1.778 1.00 0.00 C ATOM 97 C TYR A 5 2.523 1.712 -0.388 1.00 0.00 C ATOM 98 O TYR A 5 2.514 2.505 0.554 1.00 0.00 O ATOM 99 CB TYR A 5 2.925 3.372 -2.192 1.00 0.00 C ATOM 100 CG TYR A 5 3.291 3.432 -3.664 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.555 2.762 -4.637 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.392 4.170 -4.074 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.910 2.830 -5.973 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.753 4.242 -5.404 1.00 0.00 C ATOM 105 CZ TYR A 5 4.009 3.569 -6.352 1.00 0.00 C ATOM 106 OH TYR A 5 4.361 3.637 -7.684 1.00 0.00 O ATOM 0 H TYR A 5 0.440 3.372 -1.429 1.00 0.00 H new ATOM 0 HA TYR A 5 2.284 1.335 -2.477 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.366 4.272 -1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.843 3.388 -1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.693 2.180 -4.345 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.978 4.699 -3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.327 2.305 -6.716 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.614 4.822 -5.702 1.00 0.00 H new ATOM 0 HH TYR A 5 5.158 4.199 -7.784 1.00 0.00 H new ATOM 116 N TYR A 6 2.887 0.448 -0.266 1.00 0.00 N ATOM 117 CA TYR A 6 3.421 -0.080 0.979 1.00 0.00 C ATOM 118 C TYR A 6 4.782 -0.698 0.700 1.00 0.00 C ATOM 119 O TYR A 6 4.957 -1.391 -0.302 1.00 0.00 O ATOM 120 CB TYR A 6 2.464 -1.114 1.577 1.00 0.00 C ATOM 121 CG TYR A 6 1.069 -0.574 1.799 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.766 0.197 2.914 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.054 -0.830 0.885 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.507 0.700 3.108 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.220 -0.332 1.076 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.494 0.431 2.188 1.00 0.00 C ATOM 127 OH TYR A 6 -2.758 0.939 2.378 1.00 0.00 O ATOM 0 H TYR A 6 2.822 -0.237 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 6 3.530 0.725 1.706 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.411 -1.978 0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.866 -1.466 2.527 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.537 0.407 3.641 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.265 -1.428 0.011 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.726 1.301 3.978 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.998 -0.540 0.356 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.338 0.659 1.639 1.00 0.00 H new ATOM 137 N CYS A 7 5.759 -0.424 1.551 1.00 0.00 N ATOM 138 CA CYS A 7 7.120 -0.832 1.252 1.00 0.00 C ATOM 139 C CYS A 7 7.385 -2.271 1.604 1.00 0.00 C ATOM 140 O CYS A 7 7.091 -2.724 2.710 1.00 0.00 O ATOM 141 CB CYS A 7 8.169 0.029 1.950 1.00 0.00 C ATOM 142 SG CYS A 7 9.799 -0.204 1.174 1.00 0.00 S ATOM 0 H CYS A 7 5.638 0.069 2.436 1.00 0.00 H new ATOM 0 HA CYS A 7 7.209 -0.699 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.881 1.079 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.221 -0.235 3.006 1.00 0.00 H new ATOM 0 HG CYS A 7 9.647 -0.735 -0.003 1.00 0.00 H new ATOM 147 N ARG A 8 7.985 -2.970 0.655 1.00 0.00 N ATOM 148 CA ARG A 8 8.482 -4.298 0.906 1.00 0.00 C ATOM 149 C ARG A 8 9.631 -4.213 1.895 1.00 0.00 C ATOM 150 O ARG A 8 10.555 -3.412 1.729 1.00 0.00 O ATOM 151 CB ARG A 8 8.906 -4.992 -0.402 1.00 0.00 C ATOM 152 CG ARG A 8 9.965 -4.252 -1.213 1.00 0.00 C ATOM 153 CD ARG A 8 11.379 -4.678 -0.835 1.00 0.00 C ATOM 154 NE ARG A 8 12.386 -3.867 -1.512 1.00 0.00 N ATOM 155 CZ ARG A 8 13.644 -4.252 -1.722 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.072 -5.434 -1.294 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.479 -3.444 -2.358 1.00 0.00 N ATOM 0 H ARG A 8 8.136 -2.633 -0.296 1.00 0.00 H new ATOM 0 HA ARG A 8 7.688 -4.908 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.283 -5.986 -0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.023 -5.128 -1.026 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.803 -4.437 -2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.856 -3.179 -1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.509 -4.593 0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.524 -5.727 -1.092 1.00 0.00 H new ATOM 0 HE ARG A 8 12.108 -2.944 -1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.435 -6.058 -0.799 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.037 -5.718 -1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.158 -2.532 -2.684 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.443 -3.733 -2.522 1.00 0.00 H new ATOM 171 N HIS A 9 9.473 -4.952 2.974 1.00 0.00 N ATOM 172 CA HIS A 9 10.506 -5.153 4.000 1.00 0.00 C ATOM 173 C HIS A 9 10.397 -4.096 5.095 1.00 0.00 C ATOM 174 O HIS A 9 10.936 -4.263 6.186 1.00 0.00 O ATOM 175 CB HIS A 9 11.922 -5.165 3.388 1.00 0.00 C ATOM 176 CG HIS A 9 13.014 -5.493 4.364 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.464 -6.775 4.583 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.750 -4.698 5.179 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.421 -6.757 5.488 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.615 -5.510 5.866 1.00 0.00 N ATOM 0 H HIS A 9 8.605 -5.447 3.178 1.00 0.00 H new ATOM 0 HA HIS A 9 10.335 -6.131 4.449 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.948 -5.890 2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.124 -4.188 2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.670 -3.625 5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.956 -7.619 5.858 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.298 -5.199 6.557 1.00 0.00 H new ATOM 189 N CYS A 10 9.690 -3.016 4.808 1.00 0.00 N ATOM 190 CA CYS A 10 9.515 -1.958 5.789 1.00 0.00 C ATOM 191 C CYS A 10 8.079 -1.894 6.286 1.00 0.00 C ATOM 192 O CYS A 10 7.828 -1.680 7.470 1.00 0.00 O ATOM 193 CB CYS A 10 9.896 -0.609 5.196 1.00 0.00 C ATOM 194 SG CYS A 10 11.569 -0.524 4.556 1.00 0.00 S ATOM 0 H CYS A 10 9.232 -2.849 3.912 1.00 0.00 H new ATOM 0 HA CYS A 10 10.169 -2.187 6.630 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.200 -0.370 4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.774 0.158 5.961 1.00 0.00 H new ATOM 0 HG CYS A 10 11.716 0.570 3.869 1.00 0.00 H new ATOM 199 N GLY A 11 7.138 -2.083 5.369 1.00 0.00 N ATOM 200 CA GLY A 11 5.738 -1.927 5.699 1.00 0.00 C ATOM 201 C GLY A 11 5.313 -0.470 5.682 1.00 0.00 C ATOM 202 O GLY A 11 4.171 -0.150 6.005 1.00 0.00 O ATOM 0 H GLY A 11 7.323 -2.342 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.132 -2.490 4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.548 -2.349 6.686 1.00 0.00 H new ATOM 206 N VAL A 12 6.235 0.415 5.297 1.00 0.00 N ATOM 207 CA VAL A 12 5.955 1.841 5.289 1.00 0.00 C ATOM 208 C VAL A 12 5.059 2.246 4.139 1.00 0.00 C ATOM 209 O VAL A 12 5.263 1.846 2.991 1.00 0.00 O ATOM 210 CB VAL A 12 7.236 2.720 5.315 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.287 2.231 4.348 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.912 4.156 4.984 1.00 0.00 C ATOM 0 H VAL A 12 7.175 0.165 4.989 1.00 0.00 H new ATOM 0 HA VAL A 12 5.419 2.028 6.220 1.00 0.00 H new ATOM 0 HB VAL A 12 7.632 2.648 6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.162 2.878 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.573 1.211 4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.886 2.250 3.335 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.825 4.750 5.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.471 4.209 3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.205 4.547 5.715 1.00 0.00 H new ATOM 222 N LYS A 13 4.050 3.028 4.483 1.00 0.00 N ATOM 223 CA LYS A 13 3.111 3.561 3.522 1.00 0.00 C ATOM 224 C LYS A 13 3.765 4.701 2.749 1.00 0.00 C ATOM 225 O LYS A 13 3.762 5.852 3.191 1.00 0.00 O ATOM 226 CB LYS A 13 1.850 4.059 4.238 1.00 0.00 C ATOM 227 CG LYS A 13 1.088 2.981 5.002 1.00 0.00 C ATOM 228 CD LYS A 13 1.767 2.583 6.306 1.00 0.00 C ATOM 229 CE LYS A 13 0.953 1.547 7.068 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.333 2.102 7.572 1.00 0.00 N ATOM 0 H LYS A 13 3.862 3.310 5.445 1.00 0.00 H new ATOM 0 HA LYS A 13 2.825 2.775 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.131 4.849 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.182 4.505 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.081 3.339 5.218 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.984 2.100 4.369 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.758 2.183 6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.907 3.467 6.929 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.749 0.697 6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.539 1.173 7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.765 1.428 8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.155 3.003 8.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.979 2.263 6.773 1.00 0.00 H new ATOM 244 N VAL A 14 4.313 4.372 1.589 1.00 0.00 N ATOM 245 CA VAL A 14 5.115 5.315 0.818 1.00 0.00 C ATOM 246 C VAL A 14 4.235 6.348 0.114 1.00 0.00 C ATOM 247 O VAL A 14 4.639 7.495 -0.074 1.00 0.00 O ATOM 248 CB VAL A 14 5.995 4.601 -0.244 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.337 5.292 -0.386 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.207 3.130 0.082 1.00 0.00 C ATOM 0 H VAL A 14 4.217 3.453 1.157 1.00 0.00 H new ATOM 0 HA VAL A 14 5.766 5.816 1.535 1.00 0.00 H new ATOM 0 HB VAL A 14 5.457 4.661 -1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.936 4.774 -1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.183 6.326 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.859 5.274 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.828 2.672 -0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.702 3.039 1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.243 2.623 0.119 1.00 0.00 H new ATOM 260 N GLY A 15 3.029 5.941 -0.264 1.00 0.00 N ATOM 261 CA GLY A 15 2.153 6.823 -1.010 1.00 0.00 C ATOM 262 C GLY A 15 0.703 6.635 -0.633 1.00 0.00 C ATOM 263 O GLY A 15 -0.152 6.427 -1.492 1.00 0.00 O ATOM 0 H GLY A 15 2.643 5.018 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.443 7.858 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.277 6.638 -2.077 1.00 0.00 H new ATOM 515 N THR A 33 -26.431 -6.761 -1.350 1.00 0.00 N ATOM 516 CA THR A 33 -27.518 -7.039 -2.281 1.00 0.00 C ATOM 517 C THR A 33 -27.701 -5.845 -3.222 1.00 0.00 C ATOM 518 O THR A 33 -27.059 -5.762 -4.269 1.00 0.00 O ATOM 519 CB THR A 33 -28.835 -7.327 -1.515 1.00 0.00 C ATOM 520 OG1 THR A 33 -28.673 -8.470 -0.663 1.00 0.00 O ATOM 521 CG2 THR A 33 -29.992 -7.565 -2.466 1.00 0.00 C ATOM 0 HA THR A 33 -27.266 -7.924 -2.865 1.00 0.00 H new ATOM 0 HB THR A 33 -29.063 -6.448 -0.912 1.00 0.00 H new ATOM 0 HG1 THR A 33 -27.762 -8.482 -0.301 1.00 0.00 H new ATOM 0 HG21 THR A 33 -30.898 -7.764 -1.894 1.00 0.00 H new ATOM 0 HG22 THR A 33 -30.141 -6.681 -3.086 1.00 0.00 H new ATOM 0 HG23 THR A 33 -29.770 -8.422 -3.102 1.00 0.00 H new ATOM 529 N ASN A 34 -28.538 -4.901 -2.820 1.00 0.00 N ATOM 530 CA ASN A 34 -28.646 -3.628 -3.512 1.00 0.00 C ATOM 531 C ASN A 34 -27.458 -2.771 -3.124 1.00 0.00 C ATOM 532 O ASN A 34 -26.983 -1.939 -3.891 1.00 0.00 O ATOM 533 CB ASN A 34 -29.959 -2.921 -3.152 1.00 0.00 C ATOM 534 CG ASN A 34 -30.157 -2.739 -1.652 1.00 0.00 C ATOM 535 OD1 ASN A 34 -29.745 -3.577 -0.843 1.00 0.00 O ATOM 536 ND2 ASN A 34 -30.783 -1.641 -1.270 1.00 0.00 N ATOM 0 H ASN A 34 -29.155 -4.995 -2.013 1.00 0.00 H new ATOM 0 HA ASN A 34 -28.649 -3.795 -4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -29.981 -1.944 -3.635 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -30.794 -3.495 -3.554 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -30.940 -1.462 -0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -31.109 -0.971 -1.967 1.00 0.00 H new ATOM 543 N GLU A 35 -26.977 -3.024 -1.917 1.00 0.00 N ATOM 544 CA GLU A 35 -25.768 -2.402 -1.399 1.00 0.00 C ATOM 545 C GLU A 35 -24.587 -2.800 -2.266 1.00 0.00 C ATOM 546 O GLU A 35 -23.672 -2.016 -2.518 1.00 0.00 O ATOM 547 CB GLU A 35 -25.542 -2.873 0.035 1.00 0.00 C ATOM 548 CG GLU A 35 -26.831 -2.982 0.824 1.00 0.00 C ATOM 549 CD GLU A 35 -26.612 -3.364 2.269 1.00 0.00 C ATOM 550 OE1 GLU A 35 -27.320 -4.267 2.761 1.00 0.00 O ATOM 551 OE2 GLU A 35 -25.723 -2.776 2.916 1.00 0.00 O ATOM 0 H GLU A 35 -27.418 -3.672 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.871 -1.317 -1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -25.046 -3.844 0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -24.869 -2.179 0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -27.357 -2.028 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -27.477 -3.723 0.353 1.00 0.00 H new ATOM 558 N GLU A 36 -24.634 -4.040 -2.717 1.00 0.00 N ATOM 559 CA GLU A 36 -23.636 -4.574 -3.632 1.00 0.00 C ATOM 560 C GLU A 36 -23.712 -3.847 -4.967 1.00 0.00 C ATOM 561 O GLU A 36 -22.714 -3.355 -5.477 1.00 0.00 O ATOM 562 CB GLU A 36 -23.868 -6.068 -3.859 1.00 0.00 C ATOM 563 CG GLU A 36 -22.912 -6.687 -4.862 1.00 0.00 C ATOM 564 CD GLU A 36 -23.367 -8.049 -5.338 1.00 0.00 C ATOM 565 OE1 GLU A 36 -24.153 -8.108 -6.307 1.00 0.00 O ATOM 566 OE2 GLU A 36 -22.943 -9.067 -4.755 1.00 0.00 O ATOM 0 H GLU A 36 -25.363 -4.706 -2.461 1.00 0.00 H new ATOM 0 HA GLU A 36 -22.650 -4.427 -3.191 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -23.771 -6.591 -2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -24.891 -6.220 -4.203 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -22.811 -6.022 -5.720 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -21.924 -6.776 -4.409 1.00 0.00 H new ATOM 573 N ARG A 37 -24.919 -3.772 -5.505 1.00 0.00 N ATOM 574 CA ARG A 37 -25.157 -3.201 -6.808 1.00 0.00 C ATOM 575 C ARG A 37 -24.828 -1.707 -6.842 1.00 0.00 C ATOM 576 O ARG A 37 -24.037 -1.254 -7.669 1.00 0.00 O ATOM 577 CB ARG A 37 -26.620 -3.425 -7.166 1.00 0.00 C ATOM 578 CG ARG A 37 -27.000 -2.895 -8.522 1.00 0.00 C ATOM 579 CD ARG A 37 -28.502 -2.972 -8.738 1.00 0.00 C ATOM 580 NE ARG A 37 -29.226 -2.169 -7.752 1.00 0.00 N ATOM 581 CZ ARG A 37 -30.310 -2.579 -7.096 1.00 0.00 C ATOM 582 NH1 ARG A 37 -30.803 -3.796 -7.304 1.00 0.00 N ATOM 583 NH2 ARG A 37 -30.898 -1.767 -6.225 1.00 0.00 N ATOM 0 H ARG A 37 -25.762 -4.110 -5.041 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.505 -3.688 -7.533 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -26.834 -4.493 -7.130 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -27.246 -2.949 -6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -26.668 -1.861 -8.618 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -26.488 -3.467 -9.296 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -28.745 -2.624 -9.742 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -28.827 -4.010 -8.673 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.877 -1.231 -7.554 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -30.351 -4.423 -7.970 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -31.634 -4.103 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -30.519 -0.834 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -31.729 -2.076 -5.720 1.00 0.00 H new ATOM 597 N ASN A 38 -25.430 -0.953 -5.935 1.00 0.00 N ATOM 598 CA ASN A 38 -25.323 0.502 -5.948 1.00 0.00 C ATOM 599 C ASN A 38 -23.965 0.978 -5.442 1.00 0.00 C ATOM 600 O ASN A 38 -23.242 1.679 -6.151 1.00 0.00 O ATOM 601 CB ASN A 38 -26.438 1.137 -5.110 1.00 0.00 C ATOM 602 CG ASN A 38 -27.819 0.980 -5.726 1.00 0.00 C ATOM 603 OD1 ASN A 38 -28.110 -0.003 -6.411 1.00 0.00 O ATOM 604 ND2 ASN A 38 -28.684 1.953 -5.488 1.00 0.00 N ATOM 0 H ASN A 38 -26.001 -1.325 -5.176 1.00 0.00 H new ATOM 0 HA ASN A 38 -25.428 0.819 -6.986 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -26.438 0.687 -4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -26.225 2.198 -4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -29.626 1.904 -5.876 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -28.409 2.752 -4.917 1.00 0.00 H new ATOM 611 N ASP A 39 -23.624 0.595 -4.218 1.00 0.00 N ATOM 612 CA ASP A 39 -22.413 1.089 -3.563 1.00 0.00 C ATOM 613 C ASP A 39 -21.155 0.460 -4.145 1.00 0.00 C ATOM 614 O ASP A 39 -20.247 1.164 -4.592 1.00 0.00 O ATOM 615 CB ASP A 39 -22.463 0.809 -2.058 1.00 0.00 C ATOM 616 CG ASP A 39 -23.572 1.558 -1.352 1.00 0.00 C ATOM 617 OD1 ASP A 39 -23.289 2.609 -0.738 1.00 0.00 O ATOM 618 OD2 ASP A 39 -24.731 1.097 -1.397 1.00 0.00 O ATOM 0 H ASP A 39 -24.169 -0.058 -3.655 1.00 0.00 H new ATOM 0 HA ASP A 39 -22.374 2.164 -3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -22.596 -0.261 -1.898 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -21.507 1.082 -1.612 1.00 0.00 H new ATOM 623 N MET A 40 -21.100 -0.863 -4.132 1.00 0.00 N ATOM 624 CA MET A 40 -19.903 -1.583 -4.556 1.00 0.00 C ATOM 625 C MET A 40 -19.777 -1.618 -6.075 1.00 0.00 C ATOM 626 O MET A 40 -18.692 -1.417 -6.621 1.00 0.00 O ATOM 627 CB MET A 40 -19.922 -3.012 -4.009 1.00 0.00 C ATOM 628 CG MET A 40 -18.769 -3.871 -4.501 1.00 0.00 C ATOM 629 SD MET A 40 -18.974 -5.611 -4.085 1.00 0.00 S ATOM 630 CE MET A 40 -17.484 -6.299 -4.798 1.00 0.00 C ATOM 0 H MET A 40 -21.869 -1.462 -3.833 1.00 0.00 H new ATOM 0 HA MET A 40 -19.041 -1.050 -4.155 1.00 0.00 H new ATOM 0 HB2 MET A 40 -19.897 -2.975 -2.920 1.00 0.00 H new ATOM 0 HB3 MET A 40 -20.862 -3.486 -4.290 1.00 0.00 H new ATOM 0 HG2 MET A 40 -18.680 -3.768 -5.582 1.00 0.00 H new ATOM 0 HG3 MET A 40 -17.838 -3.505 -4.068 1.00 0.00 H new ATOM 0 HE1 MET A 40 -17.461 -7.375 -4.625 1.00 0.00 H new ATOM 0 HE2 MET A 40 -17.470 -6.104 -5.870 1.00 0.00 H new ATOM 0 HE3 MET A 40 -16.612 -5.838 -4.334 1.00 0.00 H new ATOM 761 N VAL A 49 -5.825 -1.749 -5.451 1.00 0.00 N ATOM 762 CA VAL A 49 -4.473 -1.405 -5.826 1.00 0.00 C ATOM 763 C VAL A 49 -3.580 -1.392 -4.594 1.00 0.00 C ATOM 764 O VAL A 49 -3.455 -0.381 -3.901 1.00 0.00 O ATOM 765 CB VAL A 49 -4.423 -0.041 -6.555 1.00 0.00 C ATOM 766 CG1 VAL A 49 -4.809 -0.208 -8.016 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.350 0.971 -5.891 1.00 0.00 C ATOM 0 HA VAL A 49 -4.106 -2.161 -6.520 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.401 0.333 -6.493 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.769 0.760 -8.516 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.114 -0.895 -8.500 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.820 -0.609 -8.082 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.294 1.920 -6.424 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.374 0.599 -5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.045 1.119 -4.855 1.00 0.00 H new ATOM 777 N HIS A 50 -2.960 -2.530 -4.339 1.00 0.00 N ATOM 778 CA HIS A 50 -2.124 -2.720 -3.168 1.00 0.00 C ATOM 779 C HIS A 50 -0.753 -3.194 -3.617 1.00 0.00 C ATOM 780 O HIS A 50 -0.523 -4.391 -3.779 1.00 0.00 O ATOM 781 CB HIS A 50 -2.770 -3.751 -2.232 1.00 0.00 C ATOM 782 CG HIS A 50 -2.134 -3.846 -0.875 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.793 -3.500 0.284 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.908 -4.276 -0.492 1.00 0.00 C ATOM 785 CE1 HIS A 50 -2.002 -3.711 1.318 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.854 -4.182 0.875 1.00 0.00 N ATOM 0 H HIS A 50 -3.023 -3.351 -4.941 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.020 -1.780 -2.625 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.824 -3.501 -2.109 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.729 -4.731 -2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.120 -4.627 -1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.253 -3.529 2.353 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.054 -4.436 1.455 1.00 0.00 H new ATOM 795 N VAL A 51 0.151 -2.256 -3.817 1.00 0.00 N ATOM 796 CA VAL A 51 1.447 -2.569 -4.390 1.00 0.00 C ATOM 797 C VAL A 51 2.568 -2.442 -3.370 1.00 0.00 C ATOM 798 O VAL A 51 2.631 -1.478 -2.603 1.00 0.00 O ATOM 799 CB VAL A 51 1.751 -1.672 -5.608 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.910 -2.085 -6.800 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.497 -0.216 -5.288 1.00 0.00 C ATOM 0 H VAL A 51 0.013 -1.271 -3.592 1.00 0.00 H new ATOM 0 HA VAL A 51 1.399 -3.608 -4.716 1.00 0.00 H new ATOM 0 HB VAL A 51 2.805 -1.797 -5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.140 -1.440 -7.648 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.132 -3.120 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.147 -1.992 -6.549 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.719 0.393 -6.164 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.452 -0.082 -5.008 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.136 0.092 -4.460 1.00 0.00 H new ATOM 811 N LEU A 52 3.438 -3.441 -3.353 1.00 0.00 N ATOM 812 CA LEU A 52 4.623 -3.409 -2.519 1.00 0.00 C ATOM 813 C LEU A 52 5.770 -2.789 -3.301 1.00 0.00 C ATOM 814 O LEU A 52 6.205 -3.325 -4.324 1.00 0.00 O ATOM 815 CB LEU A 52 4.993 -4.816 -2.042 1.00 0.00 C ATOM 816 CG LEU A 52 3.915 -5.524 -1.220 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.386 -6.907 -0.810 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.549 -4.702 0.007 1.00 0.00 C ATOM 0 H LEU A 52 3.341 -4.288 -3.913 1.00 0.00 H new ATOM 0 HA LEU A 52 4.420 -2.804 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.226 -5.429 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.902 -4.753 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 52 3.025 -5.629 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.608 -7.398 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.598 -7.498 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.291 -6.820 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.781 -5.223 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.433 -4.564 0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.171 -3.729 -0.306 1.00 0.00 H new ATOM 830 N THR A 53 6.237 -1.651 -2.834 1.00 0.00 N ATOM 831 CA THR A 53 7.225 -0.883 -3.561 1.00 0.00 C ATOM 832 C THR A 53 8.407 -0.535 -2.661 1.00 0.00 C ATOM 833 O THR A 53 8.501 -1.010 -1.529 1.00 0.00 O ATOM 834 CB THR A 53 6.583 0.403 -4.136 1.00 0.00 C ATOM 835 OG1 THR A 53 7.501 1.095 -4.996 1.00 0.00 O ATOM 836 CG2 THR A 53 6.133 1.329 -3.018 1.00 0.00 C ATOM 0 H THR A 53 5.946 -1.235 -1.949 1.00 0.00 H new ATOM 0 HA THR A 53 7.595 -1.489 -4.388 1.00 0.00 H new ATOM 0 HB THR A 53 5.712 0.104 -4.719 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.950 0.450 -5.581 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.685 2.226 -3.446 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.398 0.818 -2.396 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.993 1.608 -2.409 1.00 0.00 H new ATOM 844 N ILE A 54 9.304 0.280 -3.185 1.00 0.00 N ATOM 845 CA ILE A 54 10.494 0.701 -2.477 1.00 0.00 C ATOM 846 C ILE A 54 10.310 2.103 -1.904 1.00 0.00 C ATOM 847 O ILE A 54 9.988 3.044 -2.631 1.00 0.00 O ATOM 848 CB ILE A 54 11.721 0.634 -3.426 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.422 -0.707 -3.265 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.700 1.769 -3.199 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.404 -1.018 -4.368 1.00 0.00 C ATOM 0 H ILE A 54 9.224 0.671 -4.124 1.00 0.00 H new ATOM 0 HA ILE A 54 10.670 0.026 -1.640 1.00 0.00 H new ATOM 0 HB ILE A 54 11.349 0.739 -4.445 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.947 -0.719 -2.310 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.671 -1.496 -3.226 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.537 1.671 -3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.199 2.722 -3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.069 1.732 -2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.863 -1.989 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.882 -1.039 -5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.177 -0.250 -4.394 1.00 0.00 H new ATOM 863 N CYS A 55 10.459 2.221 -0.587 1.00 0.00 N ATOM 864 CA CYS A 55 10.426 3.524 0.061 1.00 0.00 C ATOM 865 C CYS A 55 11.710 4.279 -0.253 1.00 0.00 C ATOM 866 O CYS A 55 12.672 3.674 -0.732 1.00 0.00 O ATOM 867 CB CYS A 55 10.231 3.386 1.582 1.00 0.00 C ATOM 868 SG CYS A 55 11.654 2.727 2.489 1.00 0.00 S ATOM 0 H CYS A 55 10.603 1.435 0.046 1.00 0.00 H new ATOM 0 HA CYS A 55 9.576 4.086 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.983 4.366 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.373 2.738 1.764 1.00 0.00 H new ATOM 0 HG CYS A 55 12.095 1.661 1.889 1.00 0.00 H new ATOM 873 N GLU A 56 11.742 5.575 0.013 1.00 0.00 N ATOM 874 CA GLU A 56 12.890 6.394 -0.343 1.00 0.00 C ATOM 875 C GLU A 56 14.175 5.852 0.285 1.00 0.00 C ATOM 876 O GLU A 56 15.213 5.792 -0.373 1.00 0.00 O ATOM 877 CB GLU A 56 12.653 7.840 0.078 1.00 0.00 C ATOM 878 CG GLU A 56 11.475 8.487 -0.632 1.00 0.00 C ATOM 879 CD GLU A 56 11.331 9.955 -0.301 1.00 0.00 C ATOM 880 OE1 GLU A 56 10.355 10.330 0.379 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.202 10.744 -0.719 1.00 0.00 O ATOM 0 H GLU A 56 10.987 6.082 0.474 1.00 0.00 H new ATOM 0 HA GLU A 56 13.012 6.358 -1.426 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.483 7.875 1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.553 8.422 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.597 8.372 -1.709 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.559 7.965 -0.357 1.00 0.00 H new ATOM 888 N ASP A 57 14.084 5.424 1.542 1.00 0.00 N ATOM 889 CA ASP A 57 15.227 4.842 2.246 1.00 0.00 C ATOM 890 C ASP A 57 15.730 3.591 1.527 1.00 0.00 C ATOM 891 O ASP A 57 16.936 3.362 1.422 1.00 0.00 O ATOM 892 CB ASP A 57 14.850 4.493 3.687 1.00 0.00 C ATOM 893 CG ASP A 57 15.974 3.790 4.420 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.843 4.484 4.986 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.992 2.540 4.441 1.00 0.00 O ATOM 0 H ASP A 57 13.229 5.469 2.096 1.00 0.00 H new ATOM 0 HA ASP A 57 16.025 5.584 2.257 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.584 5.405 4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.966 3.856 3.685 1.00 0.00 H new ATOM 900 N CYS A 58 14.795 2.789 1.032 1.00 0.00 N ATOM 901 CA CYS A 58 15.140 1.606 0.257 1.00 0.00 C ATOM 902 C CYS A 58 15.798 1.992 -1.061 1.00 0.00 C ATOM 903 O CYS A 58 16.791 1.397 -1.456 1.00 0.00 O ATOM 904 CB CYS A 58 13.908 0.743 -0.001 1.00 0.00 C ATOM 905 SG CYS A 58 13.483 -0.354 1.365 1.00 0.00 S ATOM 0 H CYS A 58 13.793 2.937 1.154 1.00 0.00 H new ATOM 0 HA CYS A 58 15.852 1.023 0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.058 1.393 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.077 0.144 -0.896 1.00 0.00 H new ATOM 0 HG CYS A 58 12.190 -0.453 1.456 1.00 0.00 H new ATOM 910 N GLN A 59 15.228 2.972 -1.749 1.00 0.00 N ATOM 911 CA GLN A 59 15.850 3.517 -2.954 1.00 0.00 C ATOM 912 C GLN A 59 17.239 4.081 -2.666 1.00 0.00 C ATOM 913 O GLN A 59 18.097 4.116 -3.540 1.00 0.00 O ATOM 914 CB GLN A 59 14.991 4.578 -3.624 1.00 0.00 C ATOM 915 CG GLN A 59 15.520 4.939 -5.000 1.00 0.00 C ATOM 916 CD GLN A 59 15.128 6.318 -5.464 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.078 6.848 -5.099 1.00 0.00 O ATOM 918 NE2 GLN A 59 15.983 6.906 -6.281 1.00 0.00 N ATOM 0 H GLN A 59 14.340 3.406 -1.497 1.00 0.00 H new ATOM 0 HA GLN A 59 15.947 2.679 -3.645 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.967 4.216 -3.711 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.961 5.471 -2.999 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.607 4.865 -4.991 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.157 4.207 -5.721 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.840 6.425 -6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.786 7.841 -6.639 1.00 0.00 H new ATOM 927 N GLU A 60 17.460 4.588 -1.476 1.00 0.00 N ATOM 928 CA GLU A 60 18.771 5.024 -1.110 1.00 0.00 C ATOM 929 C GLU A 60 19.705 3.838 -0.909 1.00 0.00 C ATOM 930 O GLU A 60 20.861 3.872 -1.323 1.00 0.00 O ATOM 931 CB GLU A 60 18.682 5.849 0.150 1.00 0.00 C ATOM 932 CG GLU A 60 18.154 7.246 -0.053 1.00 0.00 C ATOM 933 CD GLU A 60 18.162 8.061 1.223 1.00 0.00 C ATOM 934 OE1 GLU A 60 17.219 7.926 2.036 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.117 8.839 1.427 1.00 0.00 O ATOM 0 H GLU A 60 16.749 4.705 -0.754 1.00 0.00 H new ATOM 0 HA GLU A 60 19.182 5.632 -1.916 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.040 5.332 0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.673 5.911 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.756 7.752 -0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.136 7.193 -0.440 1.00 0.00 H new ATOM 942 N ALA A 61 19.193 2.796 -0.267 1.00 0.00 N ATOM 943 CA ALA A 61 19.886 1.512 -0.191 1.00 0.00 C ATOM 944 C ALA A 61 20.205 1.032 -1.599 1.00 0.00 C ATOM 945 O ALA A 61 21.187 0.337 -1.847 1.00 0.00 O ATOM 946 CB ALA A 61 19.020 0.490 0.531 1.00 0.00 C ATOM 0 H ALA A 61 18.293 2.814 0.213 1.00 0.00 H new ATOM 0 HA ALA A 61 20.814 1.632 0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.547 -0.463 0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 61 18.808 0.841 1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.084 0.358 -0.011 1.00 0.00 H new ATOM 952 N LEU A 62 19.321 1.418 -2.496 1.00 0.00 N ATOM 953 CA LEU A 62 19.410 1.120 -3.918 1.00 0.00 C ATOM 954 C LEU A 62 20.558 1.870 -4.571 1.00 0.00 C ATOM 955 O LEU A 62 21.467 1.276 -5.157 1.00 0.00 O ATOM 956 CB LEU A 62 18.105 1.553 -4.556 1.00 0.00 C ATOM 957 CG LEU A 62 16.957 0.552 -4.475 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.203 0.531 -5.773 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.429 -0.849 -4.138 1.00 0.00 C ATOM 0 H LEU A 62 18.495 1.964 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 62 19.590 0.054 -4.055 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.784 2.482 -4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.293 1.776 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 62 16.304 0.880 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.385 -0.186 -5.707 1.00 0.00 H new ATOM 0 HD12 LEU A 62 15.800 1.523 -5.976 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.876 0.241 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.572 -1.521 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 62 18.121 -1.195 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.934 -0.840 -3.172 1.00 0.00 H new ATOM 971 N ASP A 63 20.485 3.182 -4.460 1.00 0.00 N ATOM 972 CA ASP A 63 21.449 4.078 -5.075 1.00 0.00 C ATOM 973 C ASP A 63 22.832 3.957 -4.432 1.00 0.00 C ATOM 974 O ASP A 63 23.851 4.107 -5.106 1.00 0.00 O ATOM 975 CB ASP A 63 20.931 5.516 -5.000 1.00 0.00 C ATOM 976 CG ASP A 63 21.986 6.543 -5.360 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.390 7.325 -4.474 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.410 6.583 -6.535 1.00 0.00 O ATOM 0 H ASP A 63 19.751 3.661 -3.938 1.00 0.00 H new ATOM 0 HA ASP A 63 21.564 3.792 -6.121 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.080 5.626 -5.672 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.568 5.714 -3.991 1.00 0.00 H new