USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 73:sc= 0.167 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 88:sc= -3.56! USER MOD Single : A 11 GLN : amide:sc= -0.329 X(o=-0.33,f=-0.2) USER MOD Single : A 12 ASN : amide:sc= -1.53! K(o=-1.5!,f=-3) USER MOD Single : A 19 SER OG : rot 60:sc= 0.782! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.00334 X(o=-0.0033,f=0) USER MOD Single : A 26 ASN : amide:sc= -2.62 X(o=-2.6,f=-3.1) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -1.41 (180deg=-3.22!) USER MOD Single : A 37 ASN : amide:sc= -0.955! C(o=-0.95!,f=-0.68!) USER MOD Single : A 38 GLN : amide:sc= -0.245 X(o=-0.24,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.465 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -10.982 7.332 -4.431 1.00 0.00 N ATOM 20 CA VAL A 2 -9.711 7.014 -3.741 1.00 0.00 C ATOM 21 C VAL A 2 -9.986 6.386 -2.376 1.00 0.00 C ATOM 22 O VAL A 2 -11.066 6.515 -1.832 1.00 0.00 O ATOM 23 CB VAL A 2 -8.923 8.305 -3.544 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.437 7.971 -3.388 1.00 0.00 C ATOM 25 CG2 VAL A 2 -9.111 9.206 -4.765 1.00 0.00 C ATOM 0 HA VAL A 2 -9.144 6.307 -4.346 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.281 8.819 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.870 8.891 -3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.299 7.323 -2.522 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.083 7.460 -4.284 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.549 10.129 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.750 8.692 -5.656 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.169 9.440 -4.885 1.00 0.00 H new ATOM 35 N TYR A 3 -8.997 5.724 -1.853 1.00 0.00 N ATOM 36 CA TYR A 3 -9.150 5.084 -0.514 1.00 0.00 C ATOM 37 C TYR A 3 -8.488 5.967 0.547 1.00 0.00 C ATOM 38 O TYR A 3 -8.187 7.117 0.299 1.00 0.00 O ATOM 39 CB TYR A 3 -8.453 3.710 -0.542 1.00 0.00 C ATOM 40 CG TYR A 3 -9.428 2.631 -1.019 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.851 2.594 -2.333 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.872 1.655 -0.148 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.700 1.595 -2.768 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.719 0.657 -0.584 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.140 0.619 -1.897 1.00 0.00 C ATOM 46 OH TYR A 3 -11.991 -0.380 -2.331 1.00 0.00 O ATOM 0 H TYR A 3 -8.086 5.596 -2.293 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.207 4.962 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.588 3.747 -1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.083 3.462 0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.516 3.352 -3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.553 1.673 0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.022 1.578 -3.799 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.055 -0.101 0.108 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.197 -0.981 -1.585 1.00 0.00 H new ATOM 56 N THR A 4 -8.273 5.414 1.702 1.00 0.00 N ATOM 57 CA THR A 4 -7.596 6.192 2.772 1.00 0.00 C ATOM 58 C THR A 4 -6.105 5.884 2.714 1.00 0.00 C ATOM 59 O THR A 4 -5.679 5.135 1.871 1.00 0.00 O ATOM 60 CB THR A 4 -8.169 5.775 4.130 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.504 4.403 3.986 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.498 6.479 4.400 1.00 0.00 C ATOM 0 H THR A 4 -8.535 4.461 1.953 1.00 0.00 H new ATOM 0 HA THR A 4 -7.756 7.261 2.634 1.00 0.00 H new ATOM 0 HB THR A 4 -7.455 6.003 4.922 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.684 3.866 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.885 6.167 5.370 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.344 7.558 4.401 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.214 6.215 3.622 1.00 0.00 H new ATOM 70 N ASP A 5 -5.333 6.466 3.583 1.00 0.00 N ATOM 71 CA ASP A 5 -3.886 6.170 3.549 1.00 0.00 C ATOM 72 C ASP A 5 -3.545 5.025 4.499 1.00 0.00 C ATOM 73 O ASP A 5 -4.239 4.778 5.465 1.00 0.00 O ATOM 74 CB ASP A 5 -3.121 7.405 3.980 1.00 0.00 C ATOM 75 CG ASP A 5 -3.901 8.657 3.573 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.991 8.809 4.099 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.363 9.389 2.759 1.00 0.00 O ATOM 0 H ASP A 5 -5.637 7.122 4.302 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.612 5.881 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.969 7.393 5.059 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.133 7.413 3.519 1.00 0.00 H new ATOM 82 N CYS A 6 -2.479 4.359 4.193 1.00 0.00 N ATOM 83 CA CYS A 6 -2.023 3.241 5.071 1.00 0.00 C ATOM 84 C CYS A 6 -1.377 3.769 6.331 1.00 0.00 C ATOM 85 O CYS A 6 -1.258 4.960 6.541 1.00 0.00 O ATOM 86 CB CYS A 6 -0.929 2.443 4.342 1.00 0.00 C ATOM 87 SG CYS A 6 -1.412 1.072 3.297 1.00 0.00 S ATOM 0 H CYS A 6 -1.897 4.534 3.374 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.896 2.634 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.364 3.144 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.244 2.057 5.097 1.00 0.00 H new ATOM 92 N THR A 7 -0.977 2.847 7.139 1.00 0.00 N ATOM 93 CA THR A 7 -0.246 3.209 8.387 1.00 0.00 C ATOM 94 C THR A 7 0.969 2.314 8.553 1.00 0.00 C ATOM 95 O THR A 7 1.748 2.464 9.472 1.00 0.00 O ATOM 96 CB THR A 7 -1.172 3.063 9.596 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.912 1.877 9.354 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.214 4.178 9.636 1.00 0.00 C ATOM 0 H THR A 7 -1.121 1.847 6.996 1.00 0.00 H new ATOM 0 HA THR A 7 0.084 4.246 8.317 1.00 0.00 H new ATOM 0 HB THR A 7 -0.584 3.073 10.514 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.530 1.720 10.098 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.856 4.045 10.507 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.712 5.143 9.699 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.819 4.143 8.730 1.00 0.00 H new ATOM 106 N GLU A 8 1.091 1.421 7.646 1.00 0.00 N ATOM 107 CA GLU A 8 2.241 0.470 7.660 1.00 0.00 C ATOM 108 C GLU A 8 2.393 -0.187 6.292 1.00 0.00 C ATOM 109 O GLU A 8 1.448 -0.276 5.534 1.00 0.00 O ATOM 110 CB GLU A 8 1.986 -0.633 8.702 1.00 0.00 C ATOM 111 CG GLU A 8 2.784 -0.356 9.985 1.00 0.00 C ATOM 112 CD GLU A 8 2.761 -1.604 10.868 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.689 -2.180 10.964 1.00 0.00 O ATOM 114 OE2 GLU A 8 3.817 -1.914 11.392 1.00 0.00 O ATOM 0 H GLU A 8 0.439 1.293 6.872 1.00 0.00 H new ATOM 0 HA GLU A 8 3.147 1.023 7.908 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.922 -0.685 8.933 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.271 -1.602 8.292 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.812 -0.089 9.738 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.354 0.491 10.520 1.00 0.00 H new ATOM 121 N SER A 9 3.573 -0.655 6.019 1.00 0.00 N ATOM 122 CA SER A 9 3.816 -1.330 4.714 1.00 0.00 C ATOM 123 C SER A 9 2.955 -2.581 4.592 1.00 0.00 C ATOM 124 O SER A 9 2.149 -2.881 5.450 1.00 0.00 O ATOM 125 CB SER A 9 5.281 -1.748 4.648 1.00 0.00 C ATOM 126 OG SER A 9 5.942 -0.662 4.028 1.00 0.00 O ATOM 0 H SER A 9 4.381 -0.601 6.640 1.00 0.00 H new ATOM 0 HA SER A 9 3.567 -0.642 3.907 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.683 -1.939 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.404 -2.666 4.073 1.00 0.00 H new ATOM 0 HG SER A 9 6.209 -0.010 4.709 1.00 0.00 H new ATOM 132 N GLY A 10 3.159 -3.280 3.530 1.00 0.00 N ATOM 133 CA GLY A 10 2.403 -4.557 3.313 1.00 0.00 C ATOM 134 C GLY A 10 0.926 -4.323 2.930 1.00 0.00 C ATOM 135 O GLY A 10 0.407 -4.988 2.056 1.00 0.00 O ATOM 0 H GLY A 10 3.816 -3.034 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.890 -5.133 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.447 -5.158 4.221 1.00 0.00 H new ATOM 139 N GLN A 11 0.277 -3.399 3.586 1.00 0.00 N ATOM 140 CA GLN A 11 -1.184 -3.169 3.276 1.00 0.00 C ATOM 141 C GLN A 11 -1.376 -2.923 1.767 1.00 0.00 C ATOM 142 O GLN A 11 -0.443 -3.061 1.005 1.00 0.00 O ATOM 143 CB GLN A 11 -1.672 -1.959 4.073 1.00 0.00 C ATOM 144 CG GLN A 11 -2.315 -2.419 5.394 1.00 0.00 C ATOM 145 CD GLN A 11 -1.234 -2.996 6.308 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.313 -4.125 6.749 1.00 0.00 O ATOM 147 NE2 GLN A 11 -0.208 -2.253 6.619 1.00 0.00 N ATOM 0 H GLN A 11 0.675 -2.800 4.309 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.761 -4.051 3.555 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.837 -1.289 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.395 -1.394 3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.810 -1.580 5.882 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.080 -3.170 5.197 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.136 -1.304 6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.522 -2.621 7.229 1.00 0.00 H new ATOM 156 N ASN A 12 -2.583 -2.564 1.350 1.00 0.00 N ATOM 157 CA ASN A 12 -2.788 -2.390 -0.129 1.00 0.00 C ATOM 158 C ASN A 12 -3.867 -1.385 -0.508 1.00 0.00 C ATOM 159 O ASN A 12 -3.587 -0.441 -1.208 1.00 0.00 O ATOM 160 CB ASN A 12 -3.147 -3.753 -0.723 1.00 0.00 C ATOM 161 CG ASN A 12 -1.881 -4.419 -1.268 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.059 -3.789 -1.906 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.684 -5.687 -1.036 1.00 0.00 N ATOM 0 H ASN A 12 -3.396 -2.392 1.942 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.856 -1.990 -0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.605 -4.385 0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.880 -3.633 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.844 -6.146 -1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.370 -6.220 -0.502 1.00 0.00 H new ATOM 170 N LEU A 13 -5.054 -1.590 -0.055 1.00 0.00 N ATOM 171 CA LEU A 13 -6.157 -0.675 -0.475 1.00 0.00 C ATOM 172 C LEU A 13 -6.045 0.654 0.263 1.00 0.00 C ATOM 173 O LEU A 13 -6.996 1.151 0.835 1.00 0.00 O ATOM 174 CB LEU A 13 -7.520 -1.338 -0.168 1.00 0.00 C ATOM 175 CG LEU A 13 -7.960 -2.250 -1.346 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.267 -2.958 -0.963 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.211 -1.406 -2.609 1.00 0.00 C ATOM 0 H LEU A 13 -5.321 -2.340 0.582 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.080 -0.487 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.447 -1.926 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.274 -0.570 0.006 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.172 -2.976 -1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.586 -3.602 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.106 -3.561 -0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.039 -2.214 -0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.519 -2.058 -3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.997 -0.678 -2.410 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.295 -0.884 -2.886 1.00 0.00 H new ATOM 189 N CYS A 14 -4.864 1.196 0.228 1.00 0.00 N ATOM 190 CA CYS A 14 -4.636 2.521 0.829 1.00 0.00 C ATOM 191 C CYS A 14 -3.923 3.383 -0.161 1.00 0.00 C ATOM 192 O CYS A 14 -4.162 3.309 -1.337 1.00 0.00 O ATOM 193 CB CYS A 14 -3.717 2.376 2.005 1.00 0.00 C ATOM 194 SG CYS A 14 -2.011 1.977 1.629 1.00 0.00 S ATOM 0 H CYS A 14 -4.042 0.768 -0.198 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.594 2.950 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.735 3.307 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.115 1.599 2.658 1.00 0.00 H new ATOM 199 N LEU A 15 -3.037 4.166 0.350 1.00 0.00 N ATOM 200 CA LEU A 15 -2.208 5.014 -0.530 1.00 0.00 C ATOM 201 C LEU A 15 -0.766 4.719 -0.286 1.00 0.00 C ATOM 202 O LEU A 15 -0.209 5.067 0.737 1.00 0.00 O ATOM 203 CB LEU A 15 -2.517 6.462 -0.263 1.00 0.00 C ATOM 204 CG LEU A 15 -3.986 6.663 -0.584 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.400 8.055 -0.182 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.218 6.460 -2.084 1.00 0.00 C ATOM 0 H LEU A 15 -2.847 4.258 1.348 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.431 4.801 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.310 6.716 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.894 7.110 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.583 5.937 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.455 8.201 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.240 8.187 0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.805 8.785 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.274 6.605 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.623 7.181 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.922 5.449 -2.364 1.00 0.00 H new ATOM 218 N CYS A 16 -0.192 4.084 -1.249 1.00 0.00 N ATOM 219 CA CYS A 16 1.208 3.636 -1.100 1.00 0.00 C ATOM 220 C CYS A 16 2.123 4.422 -2.027 1.00 0.00 C ATOM 221 O CYS A 16 3.165 4.896 -1.621 1.00 0.00 O ATOM 222 CB CYS A 16 1.233 2.159 -1.452 1.00 0.00 C ATOM 223 SG CYS A 16 -0.099 1.136 -0.758 1.00 0.00 S ATOM 0 H CYS A 16 -0.632 3.853 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 16 1.564 3.801 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.203 2.067 -2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.187 1.746 -1.123 1.00 0.00 H new ATOM 228 N GLU A 17 1.716 4.552 -3.256 1.00 0.00 N ATOM 229 CA GLU A 17 2.536 5.339 -4.210 1.00 0.00 C ATOM 230 C GLU A 17 2.130 6.814 -4.130 1.00 0.00 C ATOM 231 O GLU A 17 1.471 7.333 -5.008 1.00 0.00 O ATOM 232 CB GLU A 17 2.301 4.808 -5.626 1.00 0.00 C ATOM 233 CG GLU A 17 3.493 5.188 -6.502 1.00 0.00 C ATOM 234 CD GLU A 17 3.137 4.948 -7.969 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.351 4.043 -8.194 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.673 5.684 -8.782 1.00 0.00 O ATOM 0 H GLU A 17 0.859 4.151 -3.638 1.00 0.00 H new ATOM 0 HA GLU A 17 3.593 5.246 -3.960 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.178 3.725 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.382 5.226 -6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.755 6.234 -6.346 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.366 4.596 -6.226 1.00 0.00 H new ATOM 243 N GLY A 18 2.532 7.457 -3.067 1.00 0.00 N ATOM 244 CA GLY A 18 2.158 8.888 -2.896 1.00 0.00 C ATOM 245 C GLY A 18 0.676 9.000 -2.530 1.00 0.00 C ATOM 246 O GLY A 18 0.283 8.672 -1.427 1.00 0.00 O ATOM 0 H GLY A 18 3.097 7.058 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.769 9.342 -2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.357 9.437 -3.816 1.00 0.00 H new ATOM 250 N SER A 19 -0.113 9.458 -3.470 1.00 0.00 N ATOM 251 CA SER A 19 -1.567 9.603 -3.218 1.00 0.00 C ATOM 252 C SER A 19 -2.329 8.606 -4.039 1.00 0.00 C ATOM 253 O SER A 19 -3.541 8.533 -4.012 1.00 0.00 O ATOM 254 CB SER A 19 -1.973 10.990 -3.628 1.00 0.00 C ATOM 255 OG SER A 19 -2.969 10.785 -4.619 1.00 0.00 O ATOM 0 H SER A 19 0.195 9.737 -4.402 1.00 0.00 H new ATOM 0 HA SER A 19 -1.782 9.432 -2.163 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.364 11.556 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.127 11.551 -4.024 1.00 0.00 H new ATOM 0 HG SER A 19 -3.718 10.286 -4.231 1.00 0.00 H new ATOM 261 N ASN A 20 -1.586 7.878 -4.752 1.00 0.00 N ATOM 262 CA ASN A 20 -2.181 6.840 -5.644 1.00 0.00 C ATOM 263 C ASN A 20 -2.491 5.548 -4.874 1.00 0.00 C ATOM 264 O ASN A 20 -1.774 5.164 -3.950 1.00 0.00 O ATOM 265 CB ASN A 20 -1.202 6.532 -6.770 1.00 0.00 C ATOM 266 CG ASN A 20 -1.777 7.047 -8.093 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.740 6.517 -8.611 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.222 8.079 -8.670 1.00 0.00 N ATOM 0 H ASN A 20 -0.568 7.936 -4.776 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.117 7.228 -6.046 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.240 7.003 -6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.025 5.458 -6.830 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.597 8.435 -9.549 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.413 8.529 -8.241 1.00 0.00 H new ATOM 275 N VAL A 21 -3.559 4.900 -5.275 1.00 0.00 N ATOM 276 CA VAL A 21 -3.945 3.649 -4.603 1.00 0.00 C ATOM 277 C VAL A 21 -3.199 2.475 -5.168 1.00 0.00 C ATOM 278 O VAL A 21 -2.952 2.394 -6.355 1.00 0.00 O ATOM 279 CB VAL A 21 -5.456 3.371 -4.808 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.728 1.842 -4.763 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.272 4.016 -3.699 1.00 0.00 C ATOM 0 H VAL A 21 -4.170 5.193 -6.038 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.709 3.771 -3.546 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.742 3.784 -5.775 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.792 1.657 -4.908 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.163 1.349 -5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.420 1.446 -3.795 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.330 3.810 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.965 3.607 -2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.107 5.093 -3.705 1.00 0.00 H new ATOM 291 N CYS A 22 -2.852 1.594 -4.296 1.00 0.00 N ATOM 292 CA CYS A 22 -2.333 0.262 -4.762 1.00 0.00 C ATOM 293 C CYS A 22 -3.415 -0.756 -4.415 1.00 0.00 C ATOM 294 O CYS A 22 -4.081 -0.593 -3.424 1.00 0.00 O ATOM 295 CB CYS A 22 -1.006 -0.089 -4.108 1.00 0.00 C ATOM 296 SG CYS A 22 0.387 -0.441 -5.229 1.00 0.00 S ATOM 0 H CYS A 22 -2.898 1.719 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.132 0.276 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.719 0.736 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.160 -0.960 -3.471 1.00 0.00 H new ATOM 301 N GLY A 23 -3.589 -1.782 -5.215 1.00 0.00 N ATOM 302 CA GLY A 23 -4.707 -2.661 -4.966 1.00 0.00 C ATOM 303 C GLY A 23 -4.256 -3.945 -4.359 1.00 0.00 C ATOM 304 O GLY A 23 -3.224 -4.046 -3.728 1.00 0.00 O ATOM 0 H GLY A 23 -2.999 -2.023 -6.011 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.418 -2.171 -4.301 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.231 -2.861 -5.901 1.00 0.00 H new ATOM 308 N GLN A 24 -5.049 -4.877 -4.592 1.00 0.00 N ATOM 309 CA GLN A 24 -4.832 -6.211 -4.041 1.00 0.00 C ATOM 310 C GLN A 24 -4.052 -7.059 -5.046 1.00 0.00 C ATOM 311 O GLN A 24 -3.859 -6.654 -6.175 1.00 0.00 O ATOM 312 CB GLN A 24 -6.199 -6.826 -3.737 1.00 0.00 C ATOM 313 CG GLN A 24 -6.075 -7.785 -2.554 1.00 0.00 C ATOM 314 CD GLN A 24 -7.289 -8.719 -2.524 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.156 -9.924 -2.447 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.484 -8.202 -2.580 1.00 0.00 N ATOM 0 H GLN A 24 -5.886 -4.786 -5.168 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.247 -6.164 -3.122 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.920 -6.041 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.573 -7.358 -4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.157 -8.367 -2.639 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.012 -7.223 -1.622 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.600 -7.191 -2.645 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.304 -8.809 -2.559 1.00 0.00 H new ATOM 325 N GLY A 25 -3.622 -8.212 -4.631 1.00 0.00 N ATOM 326 CA GLY A 25 -2.813 -9.045 -5.549 1.00 0.00 C ATOM 327 C GLY A 25 -1.376 -8.542 -5.522 1.00 0.00 C ATOM 328 O GLY A 25 -0.440 -9.311 -5.620 1.00 0.00 O ATOM 0 H GLY A 25 -3.793 -8.609 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.853 -10.091 -5.245 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.214 -8.991 -6.561 1.00 0.00 H new ATOM 332 N ASN A 26 -1.238 -7.246 -5.388 1.00 0.00 N ATOM 333 CA ASN A 26 0.086 -6.659 -5.296 1.00 0.00 C ATOM 334 C ASN A 26 0.388 -6.364 -3.820 1.00 0.00 C ATOM 335 O ASN A 26 -0.476 -6.522 -2.980 1.00 0.00 O ATOM 336 CB ASN A 26 0.051 -5.367 -6.080 1.00 0.00 C ATOM 337 CG ASN A 26 -1.357 -5.160 -6.646 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.113 -4.334 -6.177 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.748 -5.894 -7.654 1.00 0.00 N ATOM 0 H ASN A 26 -2.010 -6.582 -5.340 1.00 0.00 H new ATOM 0 HA ASN A 26 0.853 -7.326 -5.690 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.324 -4.530 -5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.780 -5.399 -6.889 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.683 -5.771 -8.042 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.118 -6.590 -8.053 1.00 0.00 H new ATOM 346 N LYS A 27 1.594 -5.945 -3.529 1.00 0.00 N ATOM 347 CA LYS A 27 1.950 -5.654 -2.099 1.00 0.00 C ATOM 348 C LYS A 27 2.569 -4.269 -1.960 1.00 0.00 C ATOM 349 O LYS A 27 3.463 -3.910 -2.695 1.00 0.00 O ATOM 350 CB LYS A 27 2.975 -6.687 -1.622 1.00 0.00 C ATOM 351 CG LYS A 27 2.628 -7.135 -0.202 1.00 0.00 C ATOM 352 CD LYS A 27 3.853 -7.831 0.415 1.00 0.00 C ATOM 353 CE LYS A 27 4.776 -6.795 1.086 1.00 0.00 C ATOM 354 NZ LYS A 27 4.566 -6.800 2.562 1.00 0.00 N ATOM 0 H LYS A 27 2.341 -5.792 -4.207 1.00 0.00 H new ATOM 0 HA LYS A 27 1.039 -5.698 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.981 -7.545 -2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.977 -6.258 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.338 -6.276 0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.777 -7.816 -0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.529 -8.569 1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.401 -8.370 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.817 -7.023 0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.572 -5.802 0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.721 -5.843 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.593 -7.101 2.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.237 -7.459 3.006 1.00 0.00 H new ATOM 368 N CYS A 28 2.087 -3.511 -1.018 1.00 0.00 N ATOM 369 CA CYS A 28 2.705 -2.184 -0.798 1.00 0.00 C ATOM 370 C CYS A 28 3.765 -2.280 0.247 1.00 0.00 C ATOM 371 O CYS A 28 3.726 -3.123 1.107 1.00 0.00 O ATOM 372 CB CYS A 28 1.710 -1.197 -0.290 1.00 0.00 C ATOM 373 SG CYS A 28 0.333 -0.744 -1.344 1.00 0.00 S ATOM 0 H CYS A 28 1.308 -3.749 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 28 3.108 -1.863 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.299 -1.590 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.249 -0.283 -0.039 1.00 0.00 H new ATOM 378 N ILE A 29 4.671 -1.403 0.147 1.00 0.00 N ATOM 379 CA ILE A 29 5.749 -1.321 1.155 1.00 0.00 C ATOM 380 C ILE A 29 6.053 0.148 1.434 1.00 0.00 C ATOM 381 O ILE A 29 6.993 0.706 0.901 1.00 0.00 O ATOM 382 CB ILE A 29 6.987 -2.004 0.613 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.757 -3.531 0.492 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.166 -1.719 1.531 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.510 -4.183 1.875 1.00 0.00 C ATOM 0 H ILE A 29 4.729 -0.713 -0.602 1.00 0.00 H new ATOM 0 HA ILE A 29 5.440 -1.812 2.078 1.00 0.00 H new ATOM 0 HB ILE A 29 7.202 -1.613 -0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.902 -3.720 -0.158 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.624 -3.994 0.021 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.058 -2.210 1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.337 -0.644 1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.950 -2.099 2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.353 -5.254 1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.376 -4.016 2.516 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.627 -3.738 2.334 1.00 0.00 H new ATOM 397 N LEU A 30 5.247 0.749 2.264 1.00 0.00 N ATOM 398 CA LEU A 30 5.449 2.188 2.556 1.00 0.00 C ATOM 399 C LEU A 30 6.604 2.392 3.561 1.00 0.00 C ATOM 400 O LEU A 30 6.700 1.696 4.550 1.00 0.00 O ATOM 401 CB LEU A 30 4.145 2.774 3.078 1.00 0.00 C ATOM 402 CG LEU A 30 4.027 2.527 4.564 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.749 3.623 5.375 1.00 0.00 C ATOM 404 CD2 LEU A 30 2.546 2.540 4.932 1.00 0.00 C ATOM 0 H LEU A 30 4.465 0.308 2.747 1.00 0.00 H new ATOM 0 HA LEU A 30 5.731 2.709 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.110 3.844 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.300 2.323 2.558 1.00 0.00 H new ATOM 0 HG LEU A 30 4.488 1.568 4.799 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.645 3.416 6.440 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.806 3.635 5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.307 4.593 5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.435 2.363 6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.116 3.509 4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.027 1.757 4.379 1.00 0.00 H new ATOM 490 N ASN A 37 8.570 4.959 0.349 1.00 0.00 N ATOM 491 CA ASN A 37 7.498 3.979 0.056 1.00 0.00 C ATOM 492 C ASN A 37 7.679 3.328 -1.319 1.00 0.00 C ATOM 493 O ASN A 37 8.434 3.803 -2.145 1.00 0.00 O ATOM 494 CB ASN A 37 6.172 4.742 0.057 1.00 0.00 C ATOM 495 CG ASN A 37 6.028 5.492 1.375 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.933 5.538 2.184 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.916 6.104 1.626 1.00 0.00 N ATOM 0 HA ASN A 37 7.525 3.189 0.807 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.140 5.441 -0.779 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.340 4.050 -0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.804 6.621 2.498 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.152 6.070 0.952 1.00 0.00 H new ATOM 504 N GLN A 38 6.973 2.242 -1.529 1.00 0.00 N ATOM 505 CA GLN A 38 7.035 1.560 -2.840 1.00 0.00 C ATOM 506 C GLN A 38 5.825 0.631 -3.009 1.00 0.00 C ATOM 507 O GLN A 38 5.213 0.226 -2.040 1.00 0.00 O ATOM 508 CB GLN A 38 8.319 0.737 -2.934 1.00 0.00 C ATOM 509 CG GLN A 38 8.240 -0.158 -4.176 1.00 0.00 C ATOM 510 CD GLN A 38 9.643 -0.643 -4.548 1.00 0.00 C ATOM 511 OE1 GLN A 38 9.978 -0.770 -5.710 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.489 -0.924 -3.599 1.00 0.00 N ATOM 0 H GLN A 38 6.359 1.806 -0.842 1.00 0.00 H new ATOM 0 HA GLN A 38 7.024 2.313 -3.628 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.186 1.395 -2.997 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.445 0.129 -2.038 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.589 -1.010 -3.982 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.803 0.394 -5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.213 -0.819 -2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.427 -1.249 -3.832 1.00 0.00 H new ATOM 521 N CYS A 39 5.508 0.322 -4.242 1.00 0.00 N ATOM 522 CA CYS A 39 4.360 -0.597 -4.514 1.00 0.00 C ATOM 523 C CYS A 39 4.865 -1.856 -5.212 1.00 0.00 C ATOM 524 O CYS A 39 4.961 -1.889 -6.425 1.00 0.00 O ATOM 525 CB CYS A 39 3.357 0.114 -5.425 1.00 0.00 C ATOM 526 SG CYS A 39 1.869 0.801 -4.661 1.00 0.00 S ATOM 0 H CYS A 39 5.994 0.666 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 39 3.882 -0.871 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.880 0.926 -5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.044 -0.592 -6.195 1.00 0.00 H new ATOM 531 N VAL A 40 5.184 -2.869 -4.440 1.00 0.00 N ATOM 532 CA VAL A 40 5.721 -4.119 -5.082 1.00 0.00 C ATOM 533 C VAL A 40 4.678 -5.201 -5.198 1.00 0.00 C ATOM 534 O VAL A 40 3.966 -5.515 -4.274 1.00 0.00 O ATOM 535 CB VAL A 40 6.893 -4.647 -4.291 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.629 -4.429 -2.808 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.085 -6.147 -4.557 1.00 0.00 C ATOM 0 H VAL A 40 5.101 -2.890 -3.424 1.00 0.00 H new ATOM 0 HA VAL A 40 6.035 -3.846 -6.089 1.00 0.00 H new ATOM 0 HB VAL A 40 7.796 -4.117 -4.594 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.471 -4.808 -2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.505 -3.364 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.722 -4.959 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.934 -6.513 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.185 -6.687 -4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.272 -6.307 -5.619 1.00 0.00 H new ATOM 547 N THR A 41 4.664 -5.759 -6.342 1.00 0.00 N ATOM 548 CA THR A 41 3.712 -6.849 -6.650 1.00 0.00 C ATOM 549 C THR A 41 3.868 -8.009 -5.664 1.00 0.00 C ATOM 550 O THR A 41 4.908 -8.180 -5.065 1.00 0.00 O ATOM 551 CB THR A 41 3.978 -7.350 -8.070 1.00 0.00 C ATOM 552 OG1 THR A 41 2.821 -8.096 -8.416 1.00 0.00 O ATOM 553 CG2 THR A 41 5.127 -8.364 -8.099 1.00 0.00 C ATOM 0 H THR A 41 5.286 -5.508 -7.110 1.00 0.00 H new ATOM 0 HA THR A 41 2.696 -6.463 -6.566 1.00 0.00 H new ATOM 0 HB THR A 41 4.212 -6.509 -8.722 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.920 -8.451 -9.324 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.290 -8.700 -9.123 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.036 -7.895 -7.722 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.873 -9.219 -7.473 1.00 0.00 H new ATOM 561 N GLY A 42 2.829 -8.791 -5.529 1.00 0.00 N ATOM 562 CA GLY A 42 2.900 -9.948 -4.589 1.00 0.00 C ATOM 563 C GLY A 42 1.813 -10.623 -3.746 1.00 0.00 C ATOM 564 O GLY A 42 0.995 -11.361 -4.260 1.00 0.00 O ATOM 0 H GLY A 42 1.944 -8.681 -6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.317 -10.757 -5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.663 -9.661 -3.865 1.00 0.00 H new ATOM 568 N GLU A 43 1.829 -10.356 -2.465 1.00 0.00 N ATOM 569 CA GLU A 43 0.809 -10.982 -1.572 1.00 0.00 C ATOM 570 C GLU A 43 0.686 -10.190 -0.265 1.00 0.00 C ATOM 571 O GLU A 43 1.554 -10.249 0.584 1.00 0.00 O ATOM 572 CB GLU A 43 1.249 -12.416 -1.258 1.00 0.00 C ATOM 573 CG GLU A 43 0.024 -13.333 -1.217 1.00 0.00 C ATOM 574 CD GLU A 43 -0.901 -12.893 -0.083 1.00 0.00 C ATOM 575 OE1 GLU A 43 -1.637 -11.949 -0.320 1.00 0.00 O ATOM 576 OE2 GLU A 43 -0.820 -13.525 0.958 1.00 0.00 O ATOM 0 H GLU A 43 2.497 -9.738 -2.003 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.160 -10.982 -2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.952 -12.765 -2.015 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.770 -12.446 -0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.505 -13.294 -2.169 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.335 -14.367 -1.067 1.00 0.00 H new ATOM 583 N GLY A 44 -0.394 -9.465 -0.131 1.00 0.00 N ATOM 584 CA GLY A 44 -0.593 -8.663 1.113 1.00 0.00 C ATOM 585 C GLY A 44 -2.080 -8.596 1.474 1.00 0.00 C ATOM 586 O GLY A 44 -2.902 -9.227 0.836 1.00 0.00 O ATOM 0 H GLY A 44 -1.141 -9.393 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.033 -9.110 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.201 -7.656 0.970 1.00 0.00 H new ATOM 590 N THR A 45 -2.392 -7.826 2.489 1.00 0.00 N ATOM 591 CA THR A 45 -3.815 -7.710 2.921 1.00 0.00 C ATOM 592 C THR A 45 -4.388 -6.320 2.528 1.00 0.00 C ATOM 593 O THR A 45 -3.675 -5.337 2.560 1.00 0.00 O ATOM 594 CB THR A 45 -3.856 -7.846 4.444 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.227 -8.021 4.767 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.449 -6.540 5.127 1.00 0.00 C ATOM 0 H THR A 45 -1.725 -7.277 3.032 1.00 0.00 H new ATOM 0 HA THR A 45 -4.410 -8.485 2.438 1.00 0.00 H new ATOM 0 HB THR A 45 -3.194 -8.652 4.760 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.325 -8.117 5.737 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.488 -6.668 6.209 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.435 -6.274 4.829 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.134 -5.746 4.831 1.00 0.00 H new ATOM 604 N PRO A 46 -5.673 -6.257 2.159 1.00 0.00 N ATOM 605 CA PRO A 46 -6.316 -4.966 1.883 1.00 0.00 C ATOM 606 C PRO A 46 -6.358 -4.104 3.151 1.00 0.00 C ATOM 607 O PRO A 46 -6.737 -4.570 4.206 1.00 0.00 O ATOM 608 CB PRO A 46 -7.744 -5.317 1.438 1.00 0.00 C ATOM 609 CG PRO A 46 -7.913 -6.857 1.585 1.00 0.00 C ATOM 610 CD PRO A 46 -6.547 -7.433 1.967 1.00 0.00 C ATOM 0 HA PRO A 46 -5.775 -4.397 1.127 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.477 -4.791 2.050 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.911 -5.010 0.406 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.655 -7.091 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.267 -7.295 0.652 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.611 -8.029 2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.162 -8.087 1.184 1.00 0.00 H new ATOM 618 N GLU A 47 -5.968 -2.866 3.020 1.00 0.00 N ATOM 619 CA GLU A 47 -5.961 -1.970 4.208 1.00 0.00 C ATOM 620 C GLU A 47 -7.356 -1.973 4.910 1.00 0.00 C ATOM 621 O GLU A 47 -8.324 -1.529 4.326 1.00 0.00 O ATOM 622 CB GLU A 47 -5.654 -0.545 3.737 1.00 0.00 C ATOM 623 CG GLU A 47 -5.232 0.313 4.939 1.00 0.00 C ATOM 624 CD GLU A 47 -6.050 1.605 4.951 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.233 2.142 3.870 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.446 1.984 6.041 1.00 0.00 O ATOM 0 H GLU A 47 -5.656 -2.439 2.148 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.210 -2.321 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.859 -0.561 2.991 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.532 -0.112 3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.388 -0.238 5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.168 0.543 4.880 1.00 0.00 H new