USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 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 -104:sc= 0.434 USER MOD Set 1.2: A 10 CYS SG : rot 155:sc= -3.13! USER MOD Set 1.3: A 55 CYS SG : rot -24:sc= 0.311 USER MOD Set 1.4: A 58 CYS SG : rot -4:sc= -4.05! USER MOD Single : A 4 HIS : no HE2:sc= 0.00574 X(o=0.0057,f=-0.083) 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 :FLIP no HD1:sc= -0.485 F(o=-1,f=-0.49) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0247 (180deg=-0.267) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 38 ASN : amide:sc=-0.00275 X(o=-0.0028,f=0) USER MOD Single : A 40 MET CE :methyl -159:sc= -0.0865 (180deg=-0.564) USER MOD Single : A 50 HIS : no HE2:sc= -0.0838 X(o=-0.084,f=-0.06) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.273 USER MOD Single : A 59 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.865 3.990 -5.637 1.00 0.00 N ATOM 59 CA LEU A 3 -3.495 2.660 -5.176 1.00 0.00 C ATOM 60 C LEU A 3 -2.782 2.773 -3.849 1.00 0.00 C ATOM 61 O LEU A 3 -2.212 3.817 -3.534 1.00 0.00 O ATOM 62 CB LEU A 3 -2.586 1.932 -6.180 1.00 0.00 C ATOM 63 CG LEU A 3 -3.240 1.511 -7.498 1.00 0.00 C ATOM 64 CD1 LEU A 3 -3.503 2.714 -8.378 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.364 0.504 -8.221 1.00 0.00 C ATOM 0 HA LEU A 3 -4.410 2.077 -5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.740 2.580 -6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.185 1.041 -5.696 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.198 1.042 -7.271 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.968 2.389 -9.309 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.169 3.404 -7.861 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.561 3.216 -8.599 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.841 0.213 -9.157 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.393 0.952 -8.432 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.228 -0.377 -7.594 1.00 0.00 H new ATOM 77 N HIS A 4 -2.824 1.715 -3.066 1.00 0.00 N ATOM 78 CA HIS A 4 -2.139 1.719 -1.786 1.00 0.00 C ATOM 79 C HIS A 4 -0.718 1.238 -1.985 1.00 0.00 C ATOM 80 O HIS A 4 -0.486 0.113 -2.425 1.00 0.00 O ATOM 81 CB HIS A 4 -2.829 0.817 -0.762 1.00 0.00 C ATOM 82 CG HIS A 4 -4.194 1.265 -0.333 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.340 0.561 -0.631 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.592 2.328 0.405 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.382 1.171 -0.100 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.958 2.245 0.538 1.00 0.00 N ATOM 0 H HIS A 4 -3.318 0.851 -3.287 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.157 2.739 -1.401 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.908 -0.186 -1.181 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.194 0.745 0.121 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.377 -0.299 -1.178 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.955 3.098 0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.409 0.846 -0.175 1.00 0.00 H new ATOM 95 N TYR A 5 0.217 2.078 -1.618 1.00 0.00 N ATOM 96 CA TYR A 5 1.630 1.787 -1.793 1.00 0.00 C ATOM 97 C TYR A 5 2.219 1.286 -0.491 1.00 0.00 C ATOM 98 O TYR A 5 2.244 2.007 0.505 1.00 0.00 O ATOM 99 CB TYR A 5 2.404 3.034 -2.215 1.00 0.00 C ATOM 100 CG TYR A 5 2.395 3.370 -3.690 1.00 0.00 C ATOM 101 CD1 TYR A 5 1.359 2.996 -4.531 1.00 0.00 C ATOM 102 CD2 TYR A 5 3.444 4.096 -4.230 1.00 0.00 C ATOM 103 CE1 TYR A 5 1.372 3.335 -5.871 1.00 0.00 C ATOM 104 CE2 TYR A 5 3.470 4.437 -5.561 1.00 0.00 C ATOM 105 CZ TYR A 5 2.430 4.054 -6.384 1.00 0.00 C ATOM 106 OH TYR A 5 2.444 4.394 -7.721 1.00 0.00 O ATOM 0 H TYR A 5 0.027 2.984 -1.189 1.00 0.00 H new ATOM 0 HA TYR A 5 1.715 1.029 -2.571 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.000 3.887 -1.669 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.440 2.915 -1.899 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.529 2.431 -4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.259 4.401 -3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.556 3.038 -6.513 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.299 5.001 -5.961 1.00 0.00 H new ATOM 0 HH TYR A 5 3.259 4.901 -7.921 1.00 0.00 H new ATOM 116 N TYR A 6 2.684 0.060 -0.492 1.00 0.00 N ATOM 117 CA TYR A 6 3.346 -0.483 0.674 1.00 0.00 C ATOM 118 C TYR A 6 4.780 -0.839 0.336 1.00 0.00 C ATOM 119 O TYR A 6 5.051 -1.520 -0.652 1.00 0.00 O ATOM 120 CB TYR A 6 2.575 -1.678 1.220 1.00 0.00 C ATOM 121 CG TYR A 6 1.249 -1.280 1.827 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.062 -1.442 1.125 1.00 0.00 C ATOM 123 CD2 TYR A 6 1.188 -0.726 3.099 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.147 -1.072 1.677 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.019 -0.354 3.657 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.182 -0.528 2.940 1.00 0.00 C ATOM 127 OH TYR A 6 -2.387 -0.162 3.491 1.00 0.00 O ATOM 0 H TYR A 6 2.618 -0.580 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 6 3.367 0.272 1.460 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.403 -2.394 0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.179 -2.183 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.086 -1.864 0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.099 -0.584 3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.062 -1.209 1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.051 0.071 4.649 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.239 0.204 4.388 1.00 0.00 H new ATOM 137 N CYS A 7 5.698 -0.360 1.151 1.00 0.00 N ATOM 138 CA CYS A 7 7.100 -0.412 0.809 1.00 0.00 C ATOM 139 C CYS A 7 7.724 -1.767 1.104 1.00 0.00 C ATOM 140 O CYS A 7 7.809 -2.199 2.255 1.00 0.00 O ATOM 141 CB CYS A 7 7.832 0.717 1.512 1.00 0.00 C ATOM 142 SG CYS A 7 8.858 1.683 0.395 1.00 0.00 S ATOM 0 H CYS A 7 5.496 0.069 2.054 1.00 0.00 H new ATOM 0 HA CYS A 7 7.194 -0.278 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.105 1.374 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.456 0.302 2.304 1.00 0.00 H new ATOM 0 HG CYS A 7 10.107 1.370 0.573 1.00 0.00 H new ATOM 147 N ARG A 8 8.171 -2.402 0.025 1.00 0.00 N ATOM 148 CA ARG A 8 8.766 -3.732 0.047 1.00 0.00 C ATOM 149 C ARG A 8 9.877 -3.841 1.086 1.00 0.00 C ATOM 150 O ARG A 8 10.906 -3.172 0.972 1.00 0.00 O ATOM 151 CB ARG A 8 9.323 -4.048 -1.347 1.00 0.00 C ATOM 152 CG ARG A 8 10.189 -5.296 -1.417 1.00 0.00 C ATOM 153 CD ARG A 8 11.558 -4.987 -2.013 1.00 0.00 C ATOM 154 NE ARG A 8 12.326 -4.059 -1.183 1.00 0.00 N ATOM 155 CZ ARG A 8 13.563 -4.296 -0.737 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.191 -5.422 -1.061 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.165 -3.404 0.044 1.00 0.00 N ATOM 0 H ARG A 8 8.128 -1.996 -0.910 1.00 0.00 H new ATOM 0 HA ARG A 8 7.993 -4.450 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.489 -4.162 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.909 -3.196 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.311 -5.713 -0.417 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.690 -6.054 -2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.118 -5.914 -2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.431 -4.562 -3.009 1.00 0.00 H new ATOM 0 HE ARG A 8 11.889 -3.173 -0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.729 -6.111 -1.654 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.135 -5.596 -0.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.683 -2.543 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.109 -3.581 0.387 1.00 0.00 H new ATOM 171 N HIS A 9 9.632 -4.649 2.119 1.00 0.00 N ATOM 172 CA HIS A 9 10.668 -5.006 3.100 1.00 0.00 C ATOM 173 C HIS A 9 11.133 -3.752 3.837 1.00 0.00 C ATOM 174 O HIS A 9 12.232 -3.682 4.380 1.00 0.00 O ATOM 175 CB HIS A 9 11.840 -5.708 2.379 1.00 0.00 C ATOM 176 CG HIS A 9 12.923 -6.233 3.279 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.102 -5.685 3.664 1.00 0.00 N flip ATOM 178 CD2 HIS A 9 12.867 -7.467 3.886 1.00 0.00 C flip ATOM 179 CE1 HIS A 9 14.723 -6.587 4.487 1.00 0.00 C flip ATOM 180 NE2 HIS A 9 13.958 -7.653 4.604 1.00 0.00 N flip ATOM 0 H HIS A 9 8.722 -5.072 2.302 1.00 0.00 H new ATOM 0 HA HIS A 9 10.261 -5.697 3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.442 -6.537 1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.285 -5.006 1.674 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.056 -8.173 3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.683 -6.447 4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.173 -8.483 5.157 1.00 0.00 H new ATOM 189 N CYS A 10 10.274 -2.760 3.863 1.00 0.00 N ATOM 190 CA CYS A 10 10.663 -1.457 4.331 1.00 0.00 C ATOM 191 C CYS A 10 9.694 -0.934 5.395 1.00 0.00 C ATOM 192 O CYS A 10 10.063 -0.104 6.222 1.00 0.00 O ATOM 193 CB CYS A 10 10.763 -0.563 3.104 1.00 0.00 C ATOM 194 SG CYS A 10 11.088 1.180 3.393 1.00 0.00 S ATOM 0 H CYS A 10 9.301 -2.834 3.565 1.00 0.00 H new ATOM 0 HA CYS A 10 11.629 -1.484 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.553 -0.954 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.830 -0.646 2.547 1.00 0.00 H new ATOM 0 HG CYS A 10 11.652 1.696 2.342 1.00 0.00 H new ATOM 199 N GLY A 11 8.457 -1.430 5.378 1.00 0.00 N ATOM 200 CA GLY A 11 7.543 -1.199 6.488 1.00 0.00 C ATOM 201 C GLY A 11 6.867 0.160 6.479 1.00 0.00 C ATOM 202 O GLY A 11 6.141 0.499 7.415 1.00 0.00 O ATOM 0 H GLY A 11 8.071 -1.987 4.616 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.775 -1.972 6.476 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.092 -1.311 7.423 1.00 0.00 H new ATOM 206 N VAL A 12 7.097 0.943 5.442 1.00 0.00 N ATOM 207 CA VAL A 12 6.490 2.256 5.343 1.00 0.00 C ATOM 208 C VAL A 12 5.393 2.272 4.286 1.00 0.00 C ATOM 209 O VAL A 12 5.483 1.586 3.266 1.00 0.00 O ATOM 210 CB VAL A 12 7.549 3.344 5.045 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.490 2.900 3.953 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.906 4.644 4.631 1.00 0.00 C ATOM 0 H VAL A 12 7.699 0.693 4.657 1.00 0.00 H new ATOM 0 HA VAL A 12 6.038 2.482 6.309 1.00 0.00 H new ATOM 0 HB VAL A 12 8.107 3.499 5.968 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.224 3.684 3.764 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.003 1.990 4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.924 2.705 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.680 5.385 4.430 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.312 4.486 3.731 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.261 5.002 5.433 1.00 0.00 H new ATOM 222 N LYS A 13 4.353 3.043 4.551 1.00 0.00 N ATOM 223 CA LYS A 13 3.234 3.163 3.636 1.00 0.00 C ATOM 224 C LYS A 13 3.409 4.393 2.762 1.00 0.00 C ATOM 225 O LYS A 13 3.314 5.524 3.233 1.00 0.00 O ATOM 226 CB LYS A 13 1.927 3.255 4.414 1.00 0.00 C ATOM 227 CG LYS A 13 1.759 2.145 5.437 1.00 0.00 C ATOM 228 CD LYS A 13 0.461 2.286 6.213 1.00 0.00 C ATOM 229 CE LYS A 13 0.440 3.558 7.047 1.00 0.00 C ATOM 230 NZ LYS A 13 1.552 3.598 8.035 1.00 0.00 N ATOM 0 H LYS A 13 4.261 3.600 5.401 1.00 0.00 H new ATOM 0 HA LYS A 13 3.201 2.278 3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.881 4.218 4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.092 3.224 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.778 1.179 4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.600 2.159 6.130 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.379 2.292 5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.330 1.422 6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.509 4.424 6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.513 3.632 7.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.370 4.348 8.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.617 2.681 8.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.447 3.793 7.543 1.00 0.00 H new ATOM 244 N VAL A 14 3.663 4.162 1.492 1.00 0.00 N ATOM 245 CA VAL A 14 3.903 5.243 0.553 1.00 0.00 C ATOM 246 C VAL A 14 2.647 5.538 -0.246 1.00 0.00 C ATOM 247 O VAL A 14 2.692 6.232 -1.262 1.00 0.00 O ATOM 248 CB VAL A 14 5.062 4.926 -0.416 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.202 5.909 -0.212 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.559 3.499 -0.229 1.00 0.00 C ATOM 0 H VAL A 14 3.709 3.229 1.081 1.00 0.00 H new ATOM 0 HA VAL A 14 4.183 6.117 1.140 1.00 0.00 H new ATOM 0 HB VAL A 14 4.687 5.024 -1.435 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.013 5.674 -0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.847 6.922 -0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.565 5.837 0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.375 3.304 -0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.914 3.368 0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.744 2.802 -0.422 1.00 0.00 H new ATOM 260 N GLY A 15 1.529 4.983 0.217 1.00 0.00 N ATOM 261 CA GLY A 15 0.255 5.206 -0.431 1.00 0.00 C ATOM 262 C GLY A 15 -0.096 6.671 -0.482 1.00 0.00 C ATOM 263 O GLY A 15 -0.513 7.176 -1.524 1.00 0.00 O ATOM 0 H GLY A 15 1.488 4.378 1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.287 4.804 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.525 4.663 0.103 1.00 0.00 H new ATOM 515 N THR A 33 -5.532 -9.059 -20.221 1.00 0.00 N ATOM 516 CA THR A 33 -6.072 -9.094 -21.579 1.00 0.00 C ATOM 517 C THR A 33 -7.543 -9.516 -21.589 1.00 0.00 C ATOM 518 O THR A 33 -8.434 -8.680 -21.732 1.00 0.00 O ATOM 519 CB THR A 33 -5.258 -10.041 -22.490 1.00 0.00 C ATOM 520 OG1 THR A 33 -3.975 -9.468 -22.781 1.00 0.00 O ATOM 521 CG2 THR A 33 -6.006 -10.328 -23.783 1.00 0.00 C ATOM 0 HA THR A 33 -5.995 -8.079 -21.970 1.00 0.00 H new ATOM 0 HB THR A 33 -5.116 -10.983 -21.960 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.468 -10.077 -23.357 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.412 -10.996 -24.406 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.962 -10.799 -23.554 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.181 -9.394 -24.317 1.00 0.00 H new ATOM 529 N ASN A 34 -7.798 -10.809 -21.424 1.00 0.00 N ATOM 530 CA ASN A 34 -9.164 -11.315 -21.394 1.00 0.00 C ATOM 531 C ASN A 34 -9.826 -10.828 -20.127 1.00 0.00 C ATOM 532 O ASN A 34 -11.038 -10.629 -20.061 1.00 0.00 O ATOM 533 CB ASN A 34 -9.184 -12.845 -21.447 1.00 0.00 C ATOM 534 CG ASN A 34 -8.601 -13.389 -22.734 1.00 0.00 C ATOM 535 OD1 ASN A 34 -8.706 -12.763 -23.788 1.00 0.00 O ATOM 536 ND2 ASN A 34 -7.968 -14.547 -22.654 1.00 0.00 N ATOM 0 H ASN A 34 -7.079 -11.523 -21.309 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.705 -10.948 -22.266 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.622 -13.242 -20.601 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.211 -13.195 -21.340 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.543 -14.955 -23.487 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -7.905 -15.033 -21.759 1.00 0.00 H new ATOM 543 N GLU A 35 -8.988 -10.614 -19.129 1.00 0.00 N ATOM 544 CA GLU A 35 -9.416 -10.052 -17.858 1.00 0.00 C ATOM 545 C GLU A 35 -9.724 -8.580 -18.055 1.00 0.00 C ATOM 546 O GLU A 35 -10.733 -8.059 -17.583 1.00 0.00 O ATOM 547 CB GLU A 35 -8.298 -10.202 -16.828 1.00 0.00 C ATOM 548 CG GLU A 35 -7.590 -11.538 -16.906 1.00 0.00 C ATOM 549 CD GLU A 35 -6.492 -11.682 -15.875 1.00 0.00 C ATOM 550 OE1 GLU A 35 -5.407 -11.098 -16.073 1.00 0.00 O ATOM 551 OE2 GLU A 35 -6.701 -12.391 -14.869 1.00 0.00 O ATOM 0 H GLU A 35 -7.991 -10.824 -19.175 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.303 -10.576 -17.503 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.570 -9.404 -16.973 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.714 -10.077 -15.829 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.318 -12.338 -16.769 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.165 -11.661 -17.902 1.00 0.00 H new ATOM 558 N GLU A 36 -8.839 -7.948 -18.809 1.00 0.00 N ATOM 559 CA GLU A 36 -8.917 -6.525 -19.127 1.00 0.00 C ATOM 560 C GLU A 36 -10.276 -6.151 -19.710 1.00 0.00 C ATOM 561 O GLU A 36 -10.775 -5.056 -19.480 1.00 0.00 O ATOM 562 CB GLU A 36 -7.805 -6.172 -20.120 1.00 0.00 C ATOM 563 CG GLU A 36 -7.745 -4.702 -20.503 1.00 0.00 C ATOM 564 CD GLU A 36 -6.675 -4.415 -21.537 1.00 0.00 C ATOM 565 OE1 GLU A 36 -5.555 -4.013 -21.152 1.00 0.00 O ATOM 566 OE2 GLU A 36 -6.948 -4.591 -22.744 1.00 0.00 O ATOM 0 H GLU A 36 -8.033 -8.413 -19.225 1.00 0.00 H new ATOM 0 HA GLU A 36 -8.790 -5.959 -18.204 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.846 -6.462 -19.690 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.941 -6.765 -21.024 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.715 -4.391 -20.892 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.554 -4.105 -19.611 1.00 0.00 H new ATOM 573 N ARG A 37 -10.878 -7.069 -20.449 1.00 0.00 N ATOM 574 CA ARG A 37 -12.174 -6.820 -21.070 1.00 0.00 C ATOM 575 C ARG A 37 -13.251 -6.566 -20.015 1.00 0.00 C ATOM 576 O ARG A 37 -14.148 -5.749 -20.216 1.00 0.00 O ATOM 577 CB ARG A 37 -12.552 -7.997 -21.969 1.00 0.00 C ATOM 578 CG ARG A 37 -11.544 -8.220 -23.084 1.00 0.00 C ATOM 579 CD ARG A 37 -11.856 -9.457 -23.907 1.00 0.00 C ATOM 580 NE ARG A 37 -10.829 -9.696 -24.919 1.00 0.00 N ATOM 581 CZ ARG A 37 -10.736 -10.810 -25.642 1.00 0.00 C ATOM 582 NH1 ARG A 37 -11.642 -11.769 -25.511 1.00 0.00 N ATOM 583 NH2 ARG A 37 -9.741 -10.959 -26.504 1.00 0.00 N ATOM 0 H ARG A 37 -10.492 -7.995 -20.635 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.101 -5.921 -21.682 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.629 -8.902 -21.366 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.536 -7.818 -22.403 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.529 -7.347 -23.737 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -10.546 -8.314 -22.655 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.931 -10.324 -23.250 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.826 -9.339 -24.391 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.139 -8.962 -25.082 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.414 -11.655 -24.854 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.567 -12.621 -26.067 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.046 -10.220 -26.614 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.670 -11.812 -27.058 1.00 0.00 H new ATOM 597 N ASN A 38 -13.168 -7.276 -18.898 1.00 0.00 N ATOM 598 CA ASN A 38 -14.068 -7.037 -17.775 1.00 0.00 C ATOM 599 C ASN A 38 -13.590 -5.851 -16.936 1.00 0.00 C ATOM 600 O ASN A 38 -14.375 -4.983 -16.555 1.00 0.00 O ATOM 601 CB ASN A 38 -14.184 -8.288 -16.897 1.00 0.00 C ATOM 602 CG ASN A 38 -15.244 -8.139 -15.818 1.00 0.00 C ATOM 603 OD1 ASN A 38 -16.421 -8.412 -16.052 1.00 0.00 O ATOM 604 ND2 ASN A 38 -14.836 -7.732 -14.626 1.00 0.00 N ATOM 0 H ASN A 38 -12.489 -8.021 -18.744 1.00 0.00 H new ATOM 0 HA ASN A 38 -15.052 -6.801 -18.180 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -14.424 -9.147 -17.523 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -13.220 -8.493 -16.431 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -15.506 -7.635 -13.863 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -13.852 -7.515 -14.471 1.00 0.00 H new ATOM 611 N ASP A 39 -12.286 -5.818 -16.671 1.00 0.00 N ATOM 612 CA ASP A 39 -11.689 -4.824 -15.771 1.00 0.00 C ATOM 613 C ASP A 39 -11.636 -3.428 -16.390 1.00 0.00 C ATOM 614 O ASP A 39 -11.377 -2.448 -15.694 1.00 0.00 O ATOM 615 CB ASP A 39 -10.276 -5.251 -15.355 1.00 0.00 C ATOM 616 CG ASP A 39 -10.270 -6.462 -14.439 1.00 0.00 C ATOM 617 OD1 ASP A 39 -9.763 -7.529 -14.851 1.00 0.00 O ATOM 618 OD2 ASP A 39 -10.775 -6.355 -13.301 1.00 0.00 O ATOM 0 H ASP A 39 -11.614 -6.474 -17.069 1.00 0.00 H new ATOM 0 HA ASP A 39 -12.334 -4.775 -14.894 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.692 -5.474 -16.248 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.784 -4.419 -14.852 1.00 0.00 H new ATOM 623 N MET A 40 -11.894 -3.331 -17.691 1.00 0.00 N ATOM 624 CA MET A 40 -11.763 -2.061 -18.412 1.00 0.00 C ATOM 625 C MET A 40 -12.732 -1.002 -17.891 1.00 0.00 C ATOM 626 O MET A 40 -12.549 0.185 -18.141 1.00 0.00 O ATOM 627 CB MET A 40 -12.000 -2.257 -19.913 1.00 0.00 C ATOM 628 CG MET A 40 -13.407 -2.725 -20.255 1.00 0.00 C ATOM 629 SD MET A 40 -13.724 -2.764 -22.030 1.00 0.00 S ATOM 630 CE MET A 40 -13.683 -1.015 -22.420 1.00 0.00 C ATOM 0 H MET A 40 -12.195 -4.114 -18.271 1.00 0.00 H new ATOM 0 HA MET A 40 -10.744 -1.712 -18.242 1.00 0.00 H new ATOM 0 HB2 MET A 40 -11.804 -1.317 -20.428 1.00 0.00 H new ATOM 0 HB3 MET A 40 -11.282 -2.984 -20.293 1.00 0.00 H new ATOM 0 HG2 MET A 40 -13.563 -3.721 -19.842 1.00 0.00 H new ATOM 0 HG3 MET A 40 -14.130 -2.064 -19.777 1.00 0.00 H new ATOM 0 HE1 MET A 40 -14.213 -0.838 -23.356 1.00 0.00 H new ATOM 0 HE2 MET A 40 -14.164 -0.452 -21.620 1.00 0.00 H new ATOM 0 HE3 MET A 40 -12.648 -0.689 -22.522 1.00 0.00 H new ATOM 761 N VAL A 49 -6.738 -1.933 -4.055 1.00 0.00 N ATOM 762 CA VAL A 49 -5.538 -1.542 -4.765 1.00 0.00 C ATOM 763 C VAL A 49 -4.315 -1.642 -3.860 1.00 0.00 C ATOM 764 O VAL A 49 -4.038 -0.747 -3.069 1.00 0.00 O ATOM 765 CB VAL A 49 -5.667 -0.113 -5.345 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.414 -0.143 -6.669 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.383 0.821 -4.370 1.00 0.00 C ATOM 0 HA VAL A 49 -5.409 -2.233 -5.598 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.659 0.269 -5.508 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.496 0.870 -7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.871 -0.766 -7.379 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.412 -0.554 -6.515 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.457 1.816 -4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.383 0.438 -4.168 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.820 0.875 -3.438 1.00 0.00 H new ATOM 777 N HIS A 50 -3.599 -2.752 -3.979 1.00 0.00 N ATOM 778 CA HIS A 50 -2.435 -3.023 -3.145 1.00 0.00 C ATOM 779 C HIS A 50 -1.196 -3.210 -4.015 1.00 0.00 C ATOM 780 O HIS A 50 -1.109 -4.170 -4.780 1.00 0.00 O ATOM 781 CB HIS A 50 -2.683 -4.284 -2.307 1.00 0.00 C ATOM 782 CG HIS A 50 -1.629 -4.565 -1.277 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.840 -4.391 0.069 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.364 -5.037 -1.398 1.00 0.00 C ATOM 785 CE1 HIS A 50 -0.756 -4.739 0.734 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.158 -5.138 -0.132 1.00 0.00 N ATOM 0 H HIS A 50 -3.807 -3.488 -4.654 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.270 -2.176 -2.479 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.646 -4.188 -1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.756 -5.141 -2.977 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.703 -4.046 0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.140 -5.287 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.636 -4.704 1.807 1.00 0.00 H new ATOM 795 N VAL A 51 -0.242 -2.299 -3.886 1.00 0.00 N ATOM 796 CA VAL A 51 0.985 -2.351 -4.671 1.00 0.00 C ATOM 797 C VAL A 51 2.214 -2.154 -3.790 1.00 0.00 C ATOM 798 O VAL A 51 2.180 -1.405 -2.813 1.00 0.00 O ATOM 799 CB VAL A 51 0.990 -1.295 -5.793 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.068 -1.695 -6.923 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.573 0.053 -5.270 1.00 0.00 C ATOM 0 H VAL A 51 -0.294 -1.510 -3.241 1.00 0.00 H new ATOM 0 HA VAL A 51 1.023 -3.342 -5.123 1.00 0.00 H new ATOM 0 HB VAL A 51 2.011 -1.233 -6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.092 -0.931 -7.700 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.396 -2.647 -7.340 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.949 -1.795 -6.544 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.586 0.779 -6.083 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.434 -0.012 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.265 0.370 -4.490 1.00 0.00 H new ATOM 811 N LEU A 52 3.286 -2.850 -4.125 1.00 0.00 N ATOM 812 CA LEU A 52 4.535 -2.760 -3.377 1.00 0.00 C ATOM 813 C LEU A 52 5.562 -1.940 -4.152 1.00 0.00 C ATOM 814 O LEU A 52 5.706 -2.100 -5.366 1.00 0.00 O ATOM 815 CB LEU A 52 5.087 -4.157 -3.095 1.00 0.00 C ATOM 816 CG LEU A 52 4.150 -5.090 -2.329 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.791 -6.454 -2.168 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.800 -4.507 -0.969 1.00 0.00 C ATOM 0 H LEU A 52 3.319 -3.491 -4.918 1.00 0.00 H new ATOM 0 HA LEU A 52 4.333 -2.263 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.343 -4.627 -4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.013 -4.056 -2.530 1.00 0.00 H new ATOM 0 HG LEU A 52 3.228 -5.198 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.115 -7.111 -1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.994 -6.879 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.726 -6.354 -1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.132 -5.188 -0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.711 -4.369 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.305 -3.545 -1.102 1.00 0.00 H new ATOM 830 N THR A 53 6.273 -1.063 -3.456 1.00 0.00 N ATOM 831 CA THR A 53 7.235 -0.180 -4.102 1.00 0.00 C ATOM 832 C THR A 53 8.407 0.129 -3.161 1.00 0.00 C ATOM 833 O THR A 53 8.528 -0.476 -2.091 1.00 0.00 O ATOM 834 CB THR A 53 6.545 1.131 -4.549 1.00 0.00 C ATOM 835 OG1 THR A 53 7.427 1.916 -5.361 1.00 0.00 O ATOM 836 CG2 THR A 53 6.096 1.948 -3.348 1.00 0.00 C ATOM 0 H THR A 53 6.202 -0.944 -2.445 1.00 0.00 H new ATOM 0 HA THR A 53 7.628 -0.688 -4.983 1.00 0.00 H new ATOM 0 HB THR A 53 5.668 0.858 -5.136 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.973 2.740 -5.635 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.614 2.864 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.390 1.366 -2.756 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.962 2.200 -2.736 1.00 0.00 H new ATOM 844 N ILE A 54 9.265 1.061 -3.571 1.00 0.00 N ATOM 845 CA ILE A 54 10.440 1.441 -2.798 1.00 0.00 C ATOM 846 C ILE A 54 10.555 2.969 -2.688 1.00 0.00 C ATOM 847 O ILE A 54 10.719 3.674 -3.686 1.00 0.00 O ATOM 848 CB ILE A 54 11.729 0.813 -3.411 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.028 -0.528 -2.735 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.933 1.736 -3.302 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.179 -1.290 -3.357 1.00 0.00 C ATOM 0 H ILE A 54 9.163 1.572 -4.448 1.00 0.00 H new ATOM 0 HA ILE A 54 10.327 1.048 -1.787 1.00 0.00 H new ATOM 0 HB ILE A 54 11.541 0.656 -4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.250 -0.351 -1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.133 -1.149 -2.772 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.804 1.252 -3.743 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.728 2.666 -3.832 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.131 1.953 -2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.326 -2.228 -2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.953 -1.501 -4.402 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.087 -0.691 -3.296 1.00 0.00 H new ATOM 863 N CYS A 55 10.401 3.470 -1.462 1.00 0.00 N ATOM 864 CA CYS A 55 10.566 4.894 -1.165 1.00 0.00 C ATOM 865 C CYS A 55 12.037 5.304 -1.189 1.00 0.00 C ATOM 866 O CYS A 55 12.914 4.483 -1.458 1.00 0.00 O ATOM 867 CB CYS A 55 9.973 5.234 0.208 1.00 0.00 C ATOM 868 SG CYS A 55 10.880 4.517 1.606 1.00 0.00 S ATOM 0 H CYS A 55 10.159 2.903 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 55 10.035 5.447 -1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.948 6.318 0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.941 4.886 0.242 1.00 0.00 H new ATOM 0 HG CYS A 55 11.532 3.465 1.207 1.00 0.00 H new ATOM 873 N GLU A 56 12.297 6.563 -0.862 1.00 0.00 N ATOM 874 CA GLU A 56 13.642 7.116 -0.904 1.00 0.00 C ATOM 875 C GLU A 56 14.591 6.359 0.022 1.00 0.00 C ATOM 876 O GLU A 56 15.698 6.003 -0.376 1.00 0.00 O ATOM 877 CB GLU A 56 13.621 8.597 -0.510 1.00 0.00 C ATOM 878 CG GLU A 56 12.860 9.502 -1.470 1.00 0.00 C ATOM 879 CD GLU A 56 11.383 9.178 -1.554 1.00 0.00 C ATOM 880 OE1 GLU A 56 10.691 9.263 -0.517 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.907 8.829 -2.653 1.00 0.00 O ATOM 0 H GLU A 56 11.583 7.227 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 56 14.005 7.012 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 56 13.178 8.688 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 56 14.648 8.953 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 56 12.980 10.538 -1.154 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.300 9.418 -2.464 1.00 0.00 H new ATOM 888 N ASP A 57 14.137 6.101 1.246 1.00 0.00 N ATOM 889 CA ASP A 57 14.981 5.497 2.282 1.00 0.00 C ATOM 890 C ASP A 57 15.533 4.131 1.862 1.00 0.00 C ATOM 891 O ASP A 57 16.734 3.886 1.963 1.00 0.00 O ATOM 892 CB ASP A 57 14.200 5.361 3.590 1.00 0.00 C ATOM 893 CG ASP A 57 14.979 4.611 4.653 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.861 5.223 5.296 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.706 3.407 4.853 1.00 0.00 O ATOM 0 H ASP A 57 13.184 6.301 1.549 1.00 0.00 H new ATOM 0 HA ASP A 57 15.831 6.163 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.945 6.353 3.963 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.261 4.842 3.397 1.00 0.00 H new ATOM 900 N CYS A 58 14.668 3.247 1.383 1.00 0.00 N ATOM 901 CA CYS A 58 15.106 1.908 0.992 1.00 0.00 C ATOM 902 C CYS A 58 15.868 1.962 -0.328 1.00 0.00 C ATOM 903 O CYS A 58 16.863 1.264 -0.514 1.00 0.00 O ATOM 904 CB CYS A 58 13.916 0.957 0.904 1.00 0.00 C ATOM 905 SG CYS A 58 12.533 1.616 -0.041 1.00 0.00 S ATOM 0 H CYS A 58 13.672 3.426 1.256 1.00 0.00 H new ATOM 0 HA CYS A 58 15.782 1.526 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 58 14.242 0.022 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 58 13.576 0.720 1.912 1.00 0.00 H new ATOM 0 HG CYS A 58 12.793 2.839 -0.395 1.00 0.00 H new ATOM 910 N GLN A 59 15.391 2.811 -1.237 1.00 0.00 N ATOM 911 CA GLN A 59 16.110 3.127 -2.468 1.00 0.00 C ATOM 912 C GLN A 59 17.545 3.551 -2.168 1.00 0.00 C ATOM 913 O GLN A 59 18.456 3.277 -2.941 1.00 0.00 O ATOM 914 CB GLN A 59 15.382 4.245 -3.234 1.00 0.00 C ATOM 915 CG GLN A 59 16.096 4.724 -4.493 1.00 0.00 C ATOM 916 CD GLN A 59 16.853 6.027 -4.296 1.00 0.00 C ATOM 917 OE1 GLN A 59 16.292 7.113 -4.442 1.00 0.00 O ATOM 918 NE2 GLN A 59 18.133 5.932 -3.986 1.00 0.00 N ATOM 0 H GLN A 59 14.499 3.297 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 59 16.139 2.229 -3.085 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.388 3.891 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.244 5.095 -2.565 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.793 3.953 -4.823 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.364 4.854 -5.290 1.00 0.00 H new ATOM 0 HE21 GLN A 59 18.564 5.014 -3.873 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.691 6.776 -3.859 1.00 0.00 H new ATOM 927 N GLU A 60 17.738 4.228 -1.049 1.00 0.00 N ATOM 928 CA GLU A 60 19.042 4.727 -0.672 1.00 0.00 C ATOM 929 C GLU A 60 19.997 3.603 -0.286 1.00 0.00 C ATOM 930 O GLU A 60 21.159 3.593 -0.697 1.00 0.00 O ATOM 931 CB GLU A 60 18.880 5.692 0.488 1.00 0.00 C ATOM 932 CG GLU A 60 18.904 7.146 0.089 1.00 0.00 C ATOM 933 CD GLU A 60 20.303 7.714 0.028 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.872 8.005 1.101 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.828 7.896 -1.086 1.00 0.00 O ATOM 0 H GLU A 60 16.997 4.444 -0.382 1.00 0.00 H new ATOM 0 HA GLU A 60 19.477 5.235 -1.533 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.937 5.481 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.676 5.512 1.210 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.428 7.258 -0.885 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.313 7.723 0.801 1.00 0.00 H new ATOM 942 N ALA A 61 19.496 2.657 0.498 1.00 0.00 N ATOM 943 CA ALA A 61 20.283 1.499 0.902 1.00 0.00 C ATOM 944 C ALA A 61 20.575 0.655 -0.319 1.00 0.00 C ATOM 945 O ALA A 61 21.596 -0.017 -0.424 1.00 0.00 O ATOM 946 CB ALA A 61 19.538 0.686 1.948 1.00 0.00 C ATOM 0 H ALA A 61 18.545 2.669 0.868 1.00 0.00 H new ATOM 0 HA ALA A 61 21.221 1.833 1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.141 -0.175 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.348 1.307 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.590 0.342 1.534 1.00 0.00 H new ATOM 952 N LEU A 62 19.626 0.705 -1.225 1.00 0.00 N ATOM 953 CA LEU A 62 19.685 0.010 -2.483 1.00 0.00 C ATOM 954 C LEU A 62 20.759 0.586 -3.401 1.00 0.00 C ATOM 955 O LEU A 62 21.667 -0.118 -3.852 1.00 0.00 O ATOM 956 CB LEU A 62 18.326 0.162 -3.142 1.00 0.00 C ATOM 957 CG LEU A 62 17.648 -1.141 -3.466 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.929 -1.689 -2.243 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.696 -0.989 -4.641 1.00 0.00 C ATOM 0 H LEU A 62 18.770 1.246 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 62 19.938 -1.036 -2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.679 0.742 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.443 0.736 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 62 18.415 -1.858 -3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.445 -2.632 -2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.649 -1.856 -1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.177 -0.973 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.221 -1.947 -4.851 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.932 -0.251 -4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.251 -0.659 -5.519 1.00 0.00 H new ATOM 971 N ASP A 63 20.609 1.866 -3.685 1.00 0.00 N ATOM 972 CA ASP A 63 21.493 2.602 -4.590 1.00 0.00 C ATOM 973 C ASP A 63 22.940 2.583 -4.107 1.00 0.00 C ATOM 974 O ASP A 63 23.862 2.547 -4.924 1.00 0.00 O ATOM 975 CB ASP A 63 20.983 4.039 -4.732 1.00 0.00 C ATOM 976 CG ASP A 63 21.757 4.859 -5.747 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.113 6.014 -5.435 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.993 4.363 -6.873 1.00 0.00 O ATOM 0 H ASP A 63 19.862 2.438 -3.292 1.00 0.00 H new ATOM 0 HA ASP A 63 21.480 2.113 -5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.932 4.016 -5.021 1.00 0.00 H new ATOM 0 HB3 ASP A 63 21.036 4.532 -3.762 1.00 0.00 H new