USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 15 SER OG : rot 180:sc= -0.195 USER MOD Set 1.2: A 20 THR OG1 : rot -140:sc=-0.00736 USER MOD Single : A 5 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.16) USER MOD Single : A 7 GLN : amide:sc= -4.26! C(o=-4.3!,f=-6.7!) USER MOD Single : A 10 ASN : amide:sc= -0.38 K(o=-0.38,f=-3!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -160:sc= -0.501 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 11.579 -7.123 -0.365 1.00 0.00 N ATOM 36 CA ARG A 3 10.769 -5.974 0.128 1.00 0.00 C ATOM 37 C ARG A 3 9.323 -6.132 -0.345 1.00 0.00 C ATOM 38 O ARG A 3 8.927 -5.586 -1.355 1.00 0.00 O ATOM 39 CB ARG A 3 11.345 -4.668 -0.421 1.00 0.00 C ATOM 40 CG ARG A 3 12.868 -4.774 -0.507 1.00 0.00 C ATOM 41 CD ARG A 3 13.426 -5.205 0.851 1.00 0.00 C ATOM 42 NE ARG A 3 12.964 -4.256 1.903 1.00 0.00 N ATOM 43 CZ ARG A 3 13.835 -3.630 2.646 1.00 0.00 C ATOM 44 NH1 ARG A 3 14.598 -2.710 2.120 1.00 0.00 N ATOM 45 NH2 ARG A 3 13.943 -3.922 3.913 1.00 0.00 N ATOM 0 HA ARG A 3 10.796 -5.952 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.929 -4.461 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.064 -3.836 0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.150 -5.495 -1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.294 -3.814 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.095 -6.216 1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 3 14.515 -5.226 0.818 1.00 0.00 H new ATOM 0 HE ARG A 3 11.966 -4.096 2.042 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.513 -2.482 1.130 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.279 -2.220 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.346 -4.640 4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.624 -3.432 4.493 1.00 0.00 H new ATOM 59 N CYS A 4 8.529 -6.875 0.376 1.00 0.00 N ATOM 60 CA CYS A 4 7.109 -7.065 -0.037 1.00 0.00 C ATOM 61 C CYS A 4 6.219 -7.114 1.205 1.00 0.00 C ATOM 62 O CYS A 4 6.108 -8.131 1.860 1.00 0.00 O ATOM 63 CB CYS A 4 6.976 -8.378 -0.810 1.00 0.00 C ATOM 64 SG CYS A 4 5.234 -8.678 -1.197 1.00 0.00 S ATOM 0 H CYS A 4 8.801 -7.358 1.232 1.00 0.00 H new ATOM 0 HA CYS A 4 6.801 -6.235 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.561 -8.332 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.375 -9.202 -0.219 1.00 0.00 H new ATOM 69 N GLN A 5 5.580 -6.024 1.534 1.00 0.00 N ATOM 70 CA GLN A 5 4.695 -6.015 2.732 1.00 0.00 C ATOM 71 C GLN A 5 3.672 -7.145 2.615 1.00 0.00 C ATOM 72 O GLN A 5 3.778 -8.003 1.760 1.00 0.00 O ATOM 73 CB GLN A 5 3.966 -4.672 2.818 1.00 0.00 C ATOM 74 CG GLN A 5 4.989 -3.541 2.956 1.00 0.00 C ATOM 75 CD GLN A 5 4.581 -2.617 4.103 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.037 -2.774 5.218 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.733 -1.651 3.877 1.00 0.00 N ATOM 0 H GLN A 5 5.633 -5.141 1.026 1.00 0.00 H new ATOM 0 HA GLN A 5 5.295 -6.159 3.630 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.358 -4.519 1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.288 -4.669 3.671 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.980 -3.954 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.050 -2.977 2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.349 -1.518 2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.454 -1.029 4.636 1.00 0.00 H new ATOM 86 N LEU A 6 2.684 -7.157 3.465 1.00 0.00 N ATOM 87 CA LEU A 6 1.661 -8.238 3.398 1.00 0.00 C ATOM 88 C LEU A 6 0.292 -7.630 3.079 1.00 0.00 C ATOM 89 O LEU A 6 0.162 -6.437 2.885 1.00 0.00 O ATOM 90 CB LEU A 6 1.595 -8.963 4.742 1.00 0.00 C ATOM 91 CG LEU A 6 2.029 -10.418 4.559 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.040 -10.790 5.646 1.00 0.00 C ATOM 93 CD2 LEU A 6 0.805 -11.330 4.668 1.00 0.00 C ATOM 0 H LEU A 6 2.540 -6.467 4.202 1.00 0.00 H new ATOM 0 HA LEU A 6 1.935 -8.946 2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.242 -8.468 5.466 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.581 -8.922 5.140 1.00 0.00 H new ATOM 0 HG LEU A 6 2.489 -10.540 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.349 -11.827 5.516 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.911 -10.139 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.581 -10.669 6.627 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.112 -12.368 4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.346 -11.208 5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.084 -11.065 3.895 1.00 0.00 H new ATOM 105 N GLN A 7 -0.727 -8.441 3.026 1.00 0.00 N ATOM 106 CA GLN A 7 -2.088 -7.912 2.722 1.00 0.00 C ATOM 107 C GLN A 7 -2.667 -7.248 3.972 1.00 0.00 C ATOM 108 O GLN A 7 -2.127 -7.367 5.055 1.00 0.00 O ATOM 109 CB GLN A 7 -2.996 -9.064 2.289 1.00 0.00 C ATOM 110 CG GLN A 7 -4.299 -8.501 1.717 1.00 0.00 C ATOM 111 CD GLN A 7 -5.370 -8.482 2.808 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.236 -9.140 3.819 1.00 0.00 O ATOM 113 NE2 GLN A 7 -6.436 -7.747 2.646 1.00 0.00 N ATOM 0 H GLN A 7 -0.677 -9.448 3.180 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.023 -7.178 1.918 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.493 -9.676 1.541 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.210 -9.712 3.139 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.135 -7.493 1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.632 -9.110 0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.550 -7.194 1.797 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.156 -7.726 3.369 1.00 0.00 H new ATOM 122 N GLY A 8 -3.760 -6.552 3.834 1.00 0.00 N ATOM 123 CA GLY A 8 -4.372 -5.881 5.016 1.00 0.00 C ATOM 124 C GLY A 8 -3.281 -5.188 5.833 1.00 0.00 C ATOM 125 O GLY A 8 -3.209 -5.332 7.038 1.00 0.00 O ATOM 0 H GLY A 8 -4.257 -6.418 2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.114 -5.153 4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.893 -6.613 5.633 1.00 0.00 H new ATOM 129 N PHE A 9 -2.434 -4.433 5.190 1.00 0.00 N ATOM 130 CA PHE A 9 -1.351 -3.727 5.933 1.00 0.00 C ATOM 131 C PHE A 9 -1.420 -2.230 5.629 1.00 0.00 C ATOM 132 O PHE A 9 -2.408 -1.734 5.126 1.00 0.00 O ATOM 133 CB PHE A 9 0.009 -4.275 5.496 1.00 0.00 C ATOM 134 CG PHE A 9 0.601 -5.102 6.612 1.00 0.00 C ATOM 135 CD1 PHE A 9 1.370 -4.489 7.608 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.377 -6.484 6.651 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.917 -5.257 8.642 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.926 -7.252 7.687 1.00 0.00 C ATOM 139 CZ PHE A 9 1.695 -6.638 8.681 1.00 0.00 C ATOM 0 H PHE A 9 -2.444 -4.274 4.183 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.479 -3.888 7.003 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.103 -4.883 4.599 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.679 -3.454 5.243 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.541 -3.423 7.578 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.218 -6.957 5.884 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.511 -4.784 9.410 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.755 -8.318 7.718 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.118 -7.230 9.479 1.00 0.00 H new ATOM 149 N ASN A 10 -0.378 -1.504 5.930 1.00 0.00 N ATOM 150 CA ASN A 10 -0.387 -0.040 5.656 1.00 0.00 C ATOM 151 C ASN A 10 0.451 0.253 4.411 1.00 0.00 C ATOM 152 O ASN A 10 1.617 -0.081 4.345 1.00 0.00 O ATOM 153 CB ASN A 10 0.204 0.706 6.854 1.00 0.00 C ATOM 154 CG ASN A 10 -0.911 1.448 7.592 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.076 1.255 7.308 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.601 2.294 8.536 1.00 0.00 N ATOM 0 H ASN A 10 0.478 -1.862 6.353 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.412 0.291 5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.696 0.004 7.527 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.964 1.411 6.518 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.337 2.793 9.035 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.377 2.456 8.774 1.00 0.00 H new ATOM 163 N CYS A 11 -0.132 0.873 3.422 1.00 0.00 N ATOM 164 CA CYS A 11 0.633 1.188 2.184 1.00 0.00 C ATOM 165 C CYS A 11 0.397 2.647 1.796 1.00 0.00 C ATOM 166 O CYS A 11 -0.587 3.249 2.176 1.00 0.00 O ATOM 167 CB CYS A 11 0.167 0.278 1.046 1.00 0.00 C ATOM 168 SG CYS A 11 1.036 0.729 -0.475 1.00 0.00 S ATOM 0 H CYS A 11 -1.106 1.175 3.418 1.00 0.00 H new ATOM 0 HA CYS A 11 1.695 1.026 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.364 -0.765 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.910 0.375 0.906 1.00 0.00 H new ATOM 173 N VAL A 12 1.294 3.224 1.044 1.00 0.00 N ATOM 174 CA VAL A 12 1.117 4.644 0.635 1.00 0.00 C ATOM 175 C VAL A 12 0.336 4.703 -0.678 1.00 0.00 C ATOM 176 O VAL A 12 0.592 3.954 -1.598 1.00 0.00 O ATOM 177 CB VAL A 12 2.490 5.292 0.438 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.284 4.502 -0.603 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.305 6.732 -0.046 1.00 0.00 C ATOM 0 H VAL A 12 2.140 2.773 0.696 1.00 0.00 H new ATOM 0 HA VAL A 12 0.568 5.179 1.410 1.00 0.00 H new ATOM 0 HB VAL A 12 3.033 5.291 1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.261 4.964 -0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.414 3.476 -0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.744 4.502 -1.550 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.281 7.197 -0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.763 6.731 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.739 7.295 0.696 1.00 0.00 H new ATOM 189 N VAL A 13 -0.614 5.593 -0.772 1.00 0.00 N ATOM 190 CA VAL A 13 -1.407 5.705 -2.027 1.00 0.00 C ATOM 191 C VAL A 13 -0.834 6.833 -2.887 1.00 0.00 C ATOM 192 O VAL A 13 -1.026 6.871 -4.088 1.00 0.00 O ATOM 193 CB VAL A 13 -2.867 6.013 -1.684 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.365 5.017 -0.635 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.968 7.433 -1.128 1.00 0.00 C ATOM 0 H VAL A 13 -0.875 6.247 -0.034 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.357 4.765 -2.577 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.479 5.929 -2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.404 5.236 -0.390 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.291 4.004 -1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.755 5.101 0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.007 7.655 -0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.357 7.516 -0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.612 8.142 -1.875 1.00 0.00 H new ATOM 205 N ARG A 14 -0.132 7.752 -2.282 1.00 0.00 N ATOM 206 CA ARG A 14 0.459 8.877 -3.062 1.00 0.00 C ATOM 207 C ARG A 14 1.868 8.493 -3.515 1.00 0.00 C ATOM 208 O ARG A 14 2.847 9.060 -3.074 1.00 0.00 O ATOM 209 CB ARG A 14 0.527 10.126 -2.181 1.00 0.00 C ATOM 210 CG ARG A 14 0.247 11.367 -3.032 1.00 0.00 C ATOM 211 CD ARG A 14 0.284 12.615 -2.145 1.00 0.00 C ATOM 212 NE ARG A 14 -0.472 13.716 -2.807 1.00 0.00 N ATOM 213 CZ ARG A 14 -0.379 13.889 -4.097 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.741 13.620 -4.711 1.00 0.00 N ATOM 215 NH2 ARG A 14 -1.403 14.332 -4.772 1.00 0.00 N ATOM 0 H ARG A 14 0.058 7.773 -1.280 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.160 9.083 -3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.201 10.054 -1.373 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.511 10.204 -1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.988 11.451 -3.827 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.727 11.279 -3.513 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.152 12.395 -1.170 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.316 12.921 -1.971 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.062 14.335 -2.251 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.542 13.275 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.815 13.755 -5.719 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.278 14.544 -4.292 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.329 14.467 -5.780 1.00 0.00 H new ATOM 229 N SER A 15 1.979 7.531 -4.389 1.00 0.00 N ATOM 230 CA SER A 15 3.326 7.108 -4.866 1.00 0.00 C ATOM 231 C SER A 15 3.670 7.851 -6.159 1.00 0.00 C ATOM 232 O SER A 15 4.422 7.369 -6.981 1.00 0.00 O ATOM 233 CB SER A 15 3.323 5.603 -5.129 1.00 0.00 C ATOM 234 OG SER A 15 2.981 4.918 -3.929 1.00 0.00 O ATOM 0 H SER A 15 1.195 7.019 -4.794 1.00 0.00 H new ATOM 0 HA SER A 15 4.070 7.344 -4.105 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.609 5.361 -5.916 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.304 5.281 -5.479 1.00 0.00 H new ATOM 0 HG SER A 15 2.976 3.952 -4.094 1.00 0.00 H new ATOM 240 N TYR A 16 3.125 9.022 -6.346 1.00 0.00 N ATOM 241 CA TYR A 16 3.424 9.792 -7.587 1.00 0.00 C ATOM 242 C TYR A 16 4.681 10.638 -7.370 1.00 0.00 C ATOM 243 O TYR A 16 4.671 11.603 -6.629 1.00 0.00 O ATOM 244 CB TYR A 16 2.243 10.708 -7.917 1.00 0.00 C ATOM 245 CG TYR A 16 0.964 9.906 -7.906 1.00 0.00 C ATOM 246 CD1 TYR A 16 0.927 8.638 -8.499 1.00 0.00 C ATOM 247 CD2 TYR A 16 -0.187 10.431 -7.304 1.00 0.00 C ATOM 248 CE1 TYR A 16 -0.261 7.895 -8.488 1.00 0.00 C ATOM 249 CE2 TYR A 16 -1.372 9.687 -7.293 1.00 0.00 C ATOM 250 CZ TYR A 16 -1.409 8.419 -7.888 1.00 0.00 C ATOM 251 OH TYR A 16 -2.579 7.685 -7.876 1.00 0.00 O ATOM 0 H TYR A 16 2.487 9.478 -5.694 1.00 0.00 H new ATOM 0 HA TYR A 16 3.588 9.101 -8.413 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.183 11.518 -7.190 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.388 11.168 -8.895 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.813 8.233 -8.964 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.160 11.410 -6.848 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.289 6.916 -8.944 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.258 10.090 -6.826 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.280 8.195 -7.419 1.00 0.00 H new ATOM 261 N GLY A 17 5.763 10.287 -8.008 1.00 0.00 N ATOM 262 CA GLY A 17 7.019 11.071 -7.838 1.00 0.00 C ATOM 263 C GLY A 17 7.813 10.516 -6.653 1.00 0.00 C ATOM 264 O GLY A 17 8.924 10.930 -6.389 1.00 0.00 O ATOM 0 H GLY A 17 5.832 9.490 -8.641 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.618 11.019 -8.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.784 12.122 -7.671 1.00 0.00 H new ATOM 268 N LEU A 18 7.255 9.577 -5.936 1.00 0.00 N ATOM 269 CA LEU A 18 7.979 8.998 -4.772 1.00 0.00 C ATOM 270 C LEU A 18 8.055 7.475 -4.924 1.00 0.00 C ATOM 271 O LEU A 18 7.044 6.801 -4.858 1.00 0.00 O ATOM 272 CB LEU A 18 7.224 9.340 -3.483 1.00 0.00 C ATOM 273 CG LEU A 18 7.367 10.834 -3.190 1.00 0.00 C ATOM 274 CD1 LEU A 18 6.221 11.598 -3.854 1.00 0.00 C ATOM 275 CD2 LEU A 18 7.320 11.063 -1.678 1.00 0.00 C ATOM 0 H LEU A 18 6.328 9.187 -6.108 1.00 0.00 H new ATOM 0 HA LEU A 18 8.987 9.412 -4.728 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.171 9.078 -3.585 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.619 8.756 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 18 8.318 11.191 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.324 12.663 -3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.252 11.436 -4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.269 11.241 -3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.422 12.128 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.368 10.705 -1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.136 10.520 -1.202 1.00 0.00 H new ATOM 287 N PRO A 19 9.247 6.970 -5.126 1.00 0.00 N ATOM 288 CA PRO A 19 9.475 5.523 -5.289 1.00 0.00 C ATOM 289 C PRO A 19 9.433 4.821 -3.930 1.00 0.00 C ATOM 290 O PRO A 19 10.451 4.455 -3.378 1.00 0.00 O ATOM 291 CB PRO A 19 10.875 5.447 -5.906 1.00 0.00 C ATOM 292 CG PRO A 19 11.585 6.772 -5.542 1.00 0.00 C ATOM 293 CD PRO A 19 10.476 7.787 -5.207 1.00 0.00 C ATOM 0 HA PRO A 19 8.720 5.034 -5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.426 4.591 -5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.817 5.322 -6.987 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.253 6.633 -4.692 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.196 7.125 -6.373 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.676 8.299 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.394 8.555 -5.976 1.00 0.00 H new ATOM 301 N THR A 20 8.262 4.634 -3.388 1.00 0.00 N ATOM 302 CA THR A 20 8.150 3.957 -2.063 1.00 0.00 C ATOM 303 C THR A 20 8.008 2.449 -2.266 1.00 0.00 C ATOM 304 O THR A 20 8.231 1.932 -3.343 1.00 0.00 O ATOM 305 CB THR A 20 6.921 4.490 -1.322 1.00 0.00 C ATOM 306 OG1 THR A 20 6.264 5.455 -2.130 1.00 0.00 O ATOM 307 CG2 THR A 20 7.356 5.134 -0.003 1.00 0.00 C ATOM 0 H THR A 20 7.376 4.920 -3.805 1.00 0.00 H new ATOM 0 HA THR A 20 9.046 4.159 -1.477 1.00 0.00 H new ATOM 0 HB THR A 20 6.238 3.667 -1.112 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.956 6.197 -1.569 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.480 5.513 0.523 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.858 4.391 0.616 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.040 5.957 -0.208 1.00 0.00 H new ATOM 315 N ILE A 21 7.637 1.738 -1.237 1.00 0.00 N ATOM 316 CA ILE A 21 7.477 0.262 -1.366 1.00 0.00 C ATOM 317 C ILE A 21 6.010 -0.113 -1.128 1.00 0.00 C ATOM 318 O ILE A 21 5.600 -0.303 0.000 1.00 0.00 O ATOM 319 CB ILE A 21 8.357 -0.436 -0.327 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.805 0.034 -0.491 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.284 -1.949 -0.529 1.00 0.00 C ATOM 322 CD1 ILE A 21 9.975 1.407 0.160 1.00 0.00 C ATOM 0 H ILE A 21 7.437 2.116 -0.311 1.00 0.00 H new ATOM 0 HA ILE A 21 7.775 -0.053 -2.366 1.00 0.00 H new ATOM 0 HB ILE A 21 8.005 -0.189 0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.485 -0.684 -0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.063 0.087 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.911 -2.446 0.211 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.253 -2.282 -0.413 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.636 -2.200 -1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.006 1.740 0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.306 2.122 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.734 1.339 1.221 1.00 0.00 H new ATOM 334 N PRO A 22 5.267 -0.208 -2.199 1.00 0.00 N ATOM 335 CA PRO A 22 3.837 -0.557 -2.145 1.00 0.00 C ATOM 336 C PRO A 22 3.661 -2.064 -1.926 1.00 0.00 C ATOM 337 O PRO A 22 4.620 -2.798 -1.803 1.00 0.00 O ATOM 338 CB PRO A 22 3.313 -0.139 -3.521 1.00 0.00 C ATOM 339 CG PRO A 22 4.539 -0.107 -4.464 1.00 0.00 C ATOM 340 CD PRO A 22 5.781 0.023 -3.564 1.00 0.00 C ATOM 0 HA PRO A 22 3.307 -0.069 -1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.564 -0.844 -3.882 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.834 0.839 -3.473 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.589 -1.015 -5.065 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.473 0.732 -5.157 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.544 -0.708 -3.831 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.238 1.008 -3.656 1.00 0.00 H new ATOM 348 N CYS A 23 2.443 -2.526 -1.874 1.00 0.00 N ATOM 349 CA CYS A 23 2.206 -3.980 -1.662 1.00 0.00 C ATOM 350 C CYS A 23 2.593 -4.749 -2.927 1.00 0.00 C ATOM 351 O CYS A 23 2.569 -4.218 -4.020 1.00 0.00 O ATOM 352 CB CYS A 23 0.726 -4.218 -1.351 1.00 0.00 C ATOM 353 SG CYS A 23 0.224 -3.167 0.031 1.00 0.00 S ATOM 0 H CYS A 23 1.601 -1.958 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 23 2.812 -4.328 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.119 -3.997 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.559 -5.266 -1.104 1.00 0.00 H new ATOM 358 N CYS A 24 2.949 -5.996 -2.789 1.00 0.00 N ATOM 359 CA CYS A 24 3.335 -6.795 -3.986 1.00 0.00 C ATOM 360 C CYS A 24 2.273 -6.631 -5.073 1.00 0.00 C ATOM 361 O CYS A 24 1.159 -6.227 -4.807 1.00 0.00 O ATOM 362 CB CYS A 24 3.444 -8.273 -3.601 1.00 0.00 C ATOM 363 SG CYS A 24 5.167 -8.671 -3.215 1.00 0.00 S ATOM 0 H CYS A 24 2.989 -6.496 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 24 4.297 -6.444 -4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.809 -8.483 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.089 -8.900 -4.419 1.00 0.00 H new ATOM 368 N ARG A 25 2.608 -6.935 -6.297 1.00 0.00 N ATOM 369 CA ARG A 25 1.616 -6.790 -7.398 1.00 0.00 C ATOM 370 C ARG A 25 0.313 -7.488 -7.006 1.00 0.00 C ATOM 371 O ARG A 25 0.299 -8.383 -6.182 1.00 0.00 O ATOM 372 CB ARG A 25 2.169 -7.429 -8.674 1.00 0.00 C ATOM 373 CG ARG A 25 1.142 -7.290 -9.798 1.00 0.00 C ATOM 374 CD ARG A 25 1.785 -7.681 -11.132 1.00 0.00 C ATOM 375 NE ARG A 25 2.775 -8.773 -10.909 1.00 0.00 N ATOM 376 CZ ARG A 25 4.001 -8.639 -11.335 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.289 -8.879 -12.585 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.942 -8.269 -10.509 1.00 0.00 N ATOM 0 H ARG A 25 3.526 -7.277 -6.582 1.00 0.00 H new ATOM 0 HA ARG A 25 1.425 -5.732 -7.575 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.104 -6.947 -8.959 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.393 -8.481 -8.499 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.280 -7.927 -9.598 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.776 -6.264 -9.846 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.019 -8.009 -11.834 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.277 -6.816 -11.578 1.00 0.00 H new ATOM 0 HE ARG A 25 2.494 -9.625 -10.423 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.555 -9.172 -13.230 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.248 -8.774 -12.917 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.719 -8.085 -9.531 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.900 -8.164 -10.842 1.00 0.00 H new ATOM 392 N GLY A 26 -0.786 -7.088 -7.588 1.00 0.00 N ATOM 393 CA GLY A 26 -2.086 -7.731 -7.249 1.00 0.00 C ATOM 394 C GLY A 26 -2.803 -6.908 -6.178 1.00 0.00 C ATOM 395 O GLY A 26 -3.968 -6.586 -6.300 1.00 0.00 O ATOM 0 H GLY A 26 -0.838 -6.344 -8.283 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.709 -7.807 -8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.918 -8.746 -6.890 1.00 0.00 H new ATOM 399 N LEU A 27 -2.112 -6.565 -5.129 1.00 0.00 N ATOM 400 CA LEU A 27 -2.748 -5.762 -4.046 1.00 0.00 C ATOM 401 C LEU A 27 -2.537 -4.274 -4.323 1.00 0.00 C ATOM 402 O LEU A 27 -1.455 -3.843 -4.673 1.00 0.00 O ATOM 403 CB LEU A 27 -2.112 -6.122 -2.702 1.00 0.00 C ATOM 404 CG LEU A 27 -1.985 -7.643 -2.587 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.975 -7.988 -1.494 1.00 0.00 C ATOM 406 CD2 LEU A 27 -3.347 -8.241 -2.229 1.00 0.00 C ATOM 0 H LEU A 27 -1.133 -6.805 -4.973 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.816 -5.979 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.130 -5.657 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.720 -5.735 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.646 -8.053 -3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.884 -9.071 -1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.005 -7.561 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.315 -7.579 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -3.258 -9.324 -2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.685 -7.831 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.069 -7.994 -3.008 1.00 0.00 H new ATOM 418 N THR A 28 -3.561 -3.481 -4.168 1.00 0.00 N ATOM 419 CA THR A 28 -3.417 -2.020 -4.421 1.00 0.00 C ATOM 420 C THR A 28 -3.597 -1.255 -3.108 1.00 0.00 C ATOM 421 O THR A 28 -4.357 -1.649 -2.248 1.00 0.00 O ATOM 422 CB THR A 28 -4.483 -1.568 -5.422 1.00 0.00 C ATOM 423 OG1 THR A 28 -4.941 -2.690 -6.164 1.00 0.00 O ATOM 424 CG2 THR A 28 -3.882 -0.532 -6.375 1.00 0.00 C ATOM 0 H THR A 28 -4.491 -3.782 -3.877 1.00 0.00 H new ATOM 0 HA THR A 28 -2.426 -1.818 -4.828 1.00 0.00 H new ATOM 0 HB THR A 28 -5.321 -1.122 -4.886 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.366 -2.383 -6.992 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.641 -0.210 -7.088 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.532 0.328 -5.804 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.044 -0.975 -6.913 1.00 0.00 H new ATOM 432 N CYS A 29 -2.902 -0.163 -2.950 1.00 0.00 N ATOM 433 CA CYS A 29 -3.034 0.628 -1.696 1.00 0.00 C ATOM 434 C CYS A 29 -4.212 1.595 -1.828 1.00 0.00 C ATOM 435 O CYS A 29 -4.210 2.476 -2.663 1.00 0.00 O ATOM 436 CB CYS A 29 -1.747 1.418 -1.452 1.00 0.00 C ATOM 437 SG CYS A 29 -0.320 0.413 -1.938 1.00 0.00 S ATOM 0 H CYS A 29 -2.248 0.215 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.209 -0.045 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.763 2.346 -2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.670 1.693 -0.400 1.00 0.00 H new ATOM 442 N ARG A 30 -5.221 1.432 -1.019 1.00 0.00 N ATOM 443 CA ARG A 30 -6.401 2.341 -1.109 1.00 0.00 C ATOM 444 C ARG A 30 -6.543 3.137 0.189 1.00 0.00 C ATOM 445 O ARG A 30 -6.035 2.754 1.225 1.00 0.00 O ATOM 446 CB ARG A 30 -7.664 1.509 -1.337 1.00 0.00 C ATOM 447 CG ARG A 30 -8.449 2.087 -2.517 1.00 0.00 C ATOM 448 CD ARG A 30 -9.821 1.416 -2.595 1.00 0.00 C ATOM 449 NE ARG A 30 -10.042 0.902 -3.975 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.258 0.736 -4.423 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.058 1.759 -4.534 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.671 -0.457 -4.757 1.00 0.00 N ATOM 0 H ARG A 30 -5.281 0.711 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.261 3.033 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.398 0.471 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.282 1.512 -0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.566 3.164 -2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.901 1.927 -3.445 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.880 0.598 -1.877 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.602 2.129 -2.331 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.244 0.680 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.735 2.690 -4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.007 1.629 -4.884 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.045 -1.257 -4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.620 -0.589 -5.107 1.00 0.00 H new ATOM 466 N SER A 31 -7.235 4.244 0.141 1.00 0.00 N ATOM 467 CA SER A 31 -7.418 5.067 1.370 1.00 0.00 C ATOM 468 C SER A 31 -8.870 4.959 1.841 1.00 0.00 C ATOM 469 O SER A 31 -9.766 4.702 1.061 1.00 0.00 O ATOM 470 CB SER A 31 -7.089 6.528 1.060 1.00 0.00 C ATOM 471 OG SER A 31 -8.045 7.039 0.140 1.00 0.00 O ATOM 0 H SER A 31 -7.682 4.614 -0.698 1.00 0.00 H new ATOM 0 HA SER A 31 -6.753 4.705 2.154 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.098 7.117 1.977 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.086 6.606 0.641 1.00 0.00 H new ATOM 0 HG SER A 31 -7.838 7.976 -0.060 1.00 0.00 H new ATOM 477 N TYR A 32 -9.112 5.152 3.108 1.00 0.00 N ATOM 478 CA TYR A 32 -10.508 5.057 3.625 1.00 0.00 C ATOM 479 C TYR A 32 -11.024 6.454 3.971 1.00 0.00 C ATOM 480 O TYR A 32 -12.139 6.615 4.430 1.00 0.00 O ATOM 481 CB TYR A 32 -10.532 4.180 4.876 1.00 0.00 C ATOM 482 CG TYR A 32 -9.302 4.454 5.709 1.00 0.00 C ATOM 483 CD1 TYR A 32 -9.204 5.645 6.441 1.00 0.00 C ATOM 484 CD2 TYR A 32 -8.262 3.519 5.753 1.00 0.00 C ATOM 485 CE1 TYR A 32 -8.064 5.897 7.213 1.00 0.00 C ATOM 486 CE2 TYR A 32 -7.124 3.772 6.526 1.00 0.00 C ATOM 487 CZ TYR A 32 -7.024 4.961 7.255 1.00 0.00 C ATOM 488 OH TYR A 32 -5.903 5.211 8.018 1.00 0.00 O ATOM 0 H TYR A 32 -8.404 5.371 3.809 1.00 0.00 H new ATOM 0 HA TYR A 32 -11.146 4.615 2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -11.431 4.383 5.458 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.566 3.128 4.594 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.007 6.367 6.410 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -8.338 2.601 5.189 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.987 6.815 7.777 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.323 3.049 6.560 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.278 4.460 7.937 1.00 0.00 H new ATOM 498 N PHE A 33 -10.231 7.468 3.758 1.00 0.00 N ATOM 499 CA PHE A 33 -10.687 8.849 4.078 1.00 0.00 C ATOM 500 C PHE A 33 -10.501 9.749 2.853 1.00 0.00 C ATOM 501 O PHE A 33 -9.710 9.449 1.982 1.00 0.00 O ATOM 502 CB PHE A 33 -9.866 9.397 5.248 1.00 0.00 C ATOM 503 CG PHE A 33 -10.780 9.680 6.417 1.00 0.00 C ATOM 504 CD1 PHE A 33 -11.592 8.663 6.933 1.00 0.00 C ATOM 505 CD2 PHE A 33 -10.817 10.960 6.983 1.00 0.00 C ATOM 506 CE1 PHE A 33 -12.439 8.927 8.017 1.00 0.00 C ATOM 507 CE2 PHE A 33 -11.663 11.223 8.066 1.00 0.00 C ATOM 508 CZ PHE A 33 -12.475 10.206 8.583 1.00 0.00 C ATOM 0 H PHE A 33 -9.288 7.399 3.376 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.742 8.829 4.352 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.100 8.677 5.537 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.349 10.309 4.948 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.565 7.676 6.496 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -10.192 11.745 6.583 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.065 8.143 8.416 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -11.690 12.210 8.503 1.00 0.00 H new ATOM 0 HZ PHE A 33 -13.129 10.409 9.418 1.00 0.00 H new ATOM 518 N PRO A 34 -11.240 10.829 2.829 1.00 0.00 N ATOM 519 CA PRO A 34 -11.186 11.802 1.724 1.00 0.00 C ATOM 520 C PRO A 34 -9.950 12.698 1.857 1.00 0.00 C ATOM 521 O PRO A 34 -9.640 13.191 2.923 1.00 0.00 O ATOM 522 CB PRO A 34 -12.469 12.617 1.901 1.00 0.00 C ATOM 523 CG PRO A 34 -12.887 12.455 3.383 1.00 0.00 C ATOM 524 CD PRO A 34 -12.196 11.178 3.899 1.00 0.00 C ATOM 0 HA PRO A 34 -11.115 11.332 0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.300 13.666 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -13.253 12.257 1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -12.583 13.323 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.970 12.373 3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.687 11.355 4.846 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.915 10.376 4.069 1.00 0.00 H new ATOM 532 N GLY A 35 -9.241 12.910 0.782 1.00 0.00 N ATOM 533 CA GLY A 35 -8.028 13.773 0.845 1.00 0.00 C ATOM 534 C GLY A 35 -7.094 13.270 1.947 1.00 0.00 C ATOM 535 O GLY A 35 -6.598 14.034 2.751 1.00 0.00 O ATOM 0 H GLY A 35 -9.450 12.522 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.512 13.762 -0.115 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.315 14.806 1.041 1.00 0.00 H new ATOM 539 N SER A 36 -6.846 11.989 1.990 1.00 0.00 N ATOM 540 CA SER A 36 -5.938 11.442 3.039 1.00 0.00 C ATOM 541 C SER A 36 -4.562 11.171 2.430 1.00 0.00 C ATOM 542 O SER A 36 -4.230 11.676 1.376 1.00 0.00 O ATOM 543 CB SER A 36 -6.521 10.140 3.590 1.00 0.00 C ATOM 544 OG SER A 36 -6.674 10.253 4.998 1.00 0.00 O ATOM 0 H SER A 36 -7.232 11.299 1.346 1.00 0.00 H new ATOM 0 HA SER A 36 -5.840 12.165 3.849 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.484 9.933 3.123 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.864 9.304 3.350 1.00 0.00 H new ATOM 0 HG SER A 36 -7.049 9.421 5.354 1.00 0.00 H new ATOM 550 N THR A 37 -3.758 10.379 3.081 1.00 0.00 N ATOM 551 CA THR A 37 -2.403 10.080 2.533 1.00 0.00 C ATOM 552 C THR A 37 -2.118 8.584 2.659 1.00 0.00 C ATOM 553 O THR A 37 -1.867 7.904 1.684 1.00 0.00 O ATOM 554 CB THR A 37 -1.353 10.868 3.318 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.543 12.259 3.094 1.00 0.00 O ATOM 556 CG2 THR A 37 0.046 10.459 2.855 1.00 0.00 C ATOM 0 H THR A 37 -3.978 9.925 3.968 1.00 0.00 H new ATOM 0 HA THR A 37 -2.365 10.367 1.482 1.00 0.00 H new ATOM 0 HB THR A 37 -1.456 10.654 4.382 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.872 12.766 3.597 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.793 11.021 3.415 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.189 9.392 3.028 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.154 10.672 1.791 1.00 0.00 H new ATOM 564 N TYR A 38 -2.154 8.069 3.852 1.00 0.00 N ATOM 565 CA TYR A 38 -1.884 6.618 4.049 1.00 0.00 C ATOM 566 C TYR A 38 -3.195 5.887 4.335 1.00 0.00 C ATOM 567 O TYR A 38 -4.070 6.400 5.005 1.00 0.00 O ATOM 568 CB TYR A 38 -0.929 6.431 5.230 1.00 0.00 C ATOM 569 CG TYR A 38 0.315 5.714 4.763 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.341 6.428 4.130 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.443 4.334 4.960 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.494 5.762 3.697 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.595 3.668 4.527 1.00 0.00 C ATOM 574 CZ TYR A 38 2.620 4.383 3.894 1.00 0.00 C ATOM 575 OH TYR A 38 3.756 3.727 3.468 1.00 0.00 O ATOM 0 H TYR A 38 -2.359 8.591 4.704 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.430 6.210 3.146 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -0.665 7.399 5.655 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.417 5.859 6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.242 7.492 3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.348 3.783 5.447 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.286 6.313 3.211 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.694 2.604 4.681 1.00 0.00 H new ATOM 0 HH TYR A 38 3.683 2.774 3.683 1.00 0.00 H new ATOM 585 N GLY A 39 -3.340 4.690 3.833 1.00 0.00 N ATOM 586 CA GLY A 39 -4.595 3.927 4.077 1.00 0.00 C ATOM 587 C GLY A 39 -4.260 2.448 4.280 1.00 0.00 C ATOM 588 O GLY A 39 -3.143 2.094 4.593 1.00 0.00 O ATOM 0 H GLY A 39 -2.643 4.209 3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.107 4.319 4.956 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.275 4.045 3.233 1.00 0.00 H new ATOM 592 N ARG A 40 -5.220 1.582 4.104 1.00 0.00 N ATOM 593 CA ARG A 40 -4.953 0.128 4.285 1.00 0.00 C ATOM 594 C ARG A 40 -4.622 -0.501 2.931 1.00 0.00 C ATOM 595 O ARG A 40 -4.811 0.102 1.894 1.00 0.00 O ATOM 596 CB ARG A 40 -6.194 -0.550 4.874 1.00 0.00 C ATOM 597 CG ARG A 40 -5.967 -0.826 6.362 1.00 0.00 C ATOM 598 CD ARG A 40 -7.294 -0.701 7.113 1.00 0.00 C ATOM 599 NE ARG A 40 -7.742 -2.051 7.558 1.00 0.00 N ATOM 600 CZ ARG A 40 -9.010 -2.285 7.755 1.00 0.00 C ATOM 601 NH1 ARG A 40 -9.832 -2.324 6.740 1.00 0.00 N ATOM 602 NH2 ARG A 40 -9.459 -2.478 8.965 1.00 0.00 N ATOM 0 H ARG A 40 -6.177 1.819 3.843 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.110 -0.005 4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.068 0.088 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.397 -1.482 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.553 -1.825 6.498 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.240 -0.122 6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.176 -0.043 7.974 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.048 -0.250 6.468 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.057 -2.792 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.482 -2.172 5.794 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.824 -2.507 6.894 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.818 -2.446 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.451 -2.661 9.118 1.00 0.00 H new ATOM 616 N CYS A 41 -4.129 -1.710 2.931 1.00 0.00 N ATOM 617 CA CYS A 41 -3.787 -2.373 1.640 1.00 0.00 C ATOM 618 C CYS A 41 -4.646 -3.625 1.465 1.00 0.00 C ATOM 619 O CYS A 41 -4.860 -4.379 2.393 1.00 0.00 O ATOM 620 CB CYS A 41 -2.308 -2.765 1.640 1.00 0.00 C ATOM 621 SG CYS A 41 -1.796 -3.179 -0.045 1.00 0.00 S ATOM 0 H CYS A 41 -3.949 -2.266 3.767 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.979 -1.683 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.703 -1.944 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.146 -3.617 2.301 1.00 0.00 H new ATOM 626 N GLN A 42 -5.139 -3.857 0.279 1.00 0.00 N ATOM 627 CA GLN A 42 -5.985 -5.061 0.045 1.00 0.00 C ATOM 628 C GLN A 42 -5.795 -5.542 -1.395 1.00 0.00 C ATOM 629 O GLN A 42 -4.986 -5.015 -2.135 1.00 0.00 O ATOM 630 CB GLN A 42 -7.455 -4.706 0.274 1.00 0.00 C ATOM 631 CG GLN A 42 -7.859 -3.570 -0.667 1.00 0.00 C ATOM 632 CD GLN A 42 -9.337 -3.232 -0.458 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.688 -2.084 -0.275 1.00 0.00 O ATOM 634 NE2 GLN A 42 -10.221 -4.190 -0.477 1.00 0.00 N ATOM 0 H GLN A 42 -4.992 -3.264 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.692 -5.851 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -8.083 -5.579 0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.610 -4.406 1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.244 -2.690 -0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.685 -3.863 -1.702 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.925 -5.154 -0.631 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.208 -3.976 -0.338 1.00 0.00 H new ATOM 643 N ARG A 43 -6.533 -6.538 -1.800 1.00 0.00 N ATOM 644 CA ARG A 43 -6.395 -7.052 -3.192 1.00 0.00 C ATOM 645 C ARG A 43 -7.287 -6.228 -4.125 1.00 0.00 C ATOM 646 O ARG A 43 -8.058 -6.766 -4.897 1.00 0.00 O ATOM 647 CB ARG A 43 -6.824 -8.520 -3.240 1.00 0.00 C ATOM 648 CG ARG A 43 -6.168 -9.206 -4.438 1.00 0.00 C ATOM 649 CD ARG A 43 -5.751 -10.625 -4.048 1.00 0.00 C ATOM 650 NE ARG A 43 -6.704 -11.603 -4.643 1.00 0.00 N ATOM 651 CZ ARG A 43 -6.763 -11.755 -5.939 1.00 0.00 C ATOM 652 NH1 ARG A 43 -5.801 -12.372 -6.568 1.00 0.00 N ATOM 653 NH2 ARG A 43 -7.784 -11.289 -6.603 1.00 0.00 N ATOM 0 H ARG A 43 -7.226 -7.019 -1.227 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.356 -6.969 -3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.537 -9.024 -2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.909 -8.590 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.862 -9.237 -5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.298 -8.637 -4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.739 -10.828 -4.399 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.739 -10.727 -2.963 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.312 -12.155 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.003 -12.736 -6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.847 -12.491 -7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.535 -10.806 -6.110 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.831 -11.407 -7.615 1.00 0.00 H new ATOM 667 N TYR A 44 -7.191 -4.929 -4.060 1.00 0.00 N ATOM 668 CA TYR A 44 -8.035 -4.073 -4.941 1.00 0.00 C ATOM 669 C TYR A 44 -9.513 -4.365 -4.672 1.00 0.00 C ATOM 670 O TYR A 44 -10.053 -5.236 -5.332 1.00 0.00 O ATOM 671 CB TYR A 44 -7.715 -4.377 -6.405 1.00 0.00 C ATOM 672 CG TYR A 44 -8.545 -3.483 -7.294 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.198 -2.135 -7.452 1.00 0.00 C ATOM 674 CD2 TYR A 44 -9.663 -3.999 -7.961 1.00 0.00 C ATOM 675 CE1 TYR A 44 -8.968 -1.304 -8.275 1.00 0.00 C ATOM 676 CE2 TYR A 44 -10.433 -3.169 -8.784 1.00 0.00 C ATOM 677 CZ TYR A 44 -10.086 -1.822 -8.940 1.00 0.00 C ATOM 678 OH TYR A 44 -10.848 -1.005 -9.752 1.00 0.00 O ATOM 679 OXT TYR A 44 -10.076 -3.715 -3.808 1.00 0.00 O ATOM 0 H TYR A 44 -6.564 -4.423 -3.435 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.828 -3.023 -4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.654 -4.217 -6.598 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.925 -5.424 -6.625 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.336 -1.736 -6.938 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -9.931 -5.038 -7.840 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.700 -0.265 -8.397 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.295 -3.568 -9.299 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.585 -1.523 -10.138 1.00 0.00 H new