USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 331 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 11 THR OG1 : rot 180:sc= 0.0541! USER MOD Single : A 13 GLN : amide:sc= -3.68! C(o=-3.7!,f=-3.7!) USER MOD Single : A 15 ASN : amide:sc= -10.1! C(o=-10!,f=-12!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.53 X(o=-0.53,f=-0.17) USER MOD Single : A 27 GLN : amide:sc= -3.39! K(o=-3.4!,f=-2.7) USER MOD Single : A 29 MET CE :methyl 157:sc= -0.0897 (180deg=-0.852) USER MOD Single : A 59 CYS SG : rot -0:sc= 0.231 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.523 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 171:sc= -0.241 (180deg=-0.277) USER MOD Single : A 78 ASN : amide:sc= -7.74! C(o=-7.7!,f=-14!) USER MOD Single : A 79 HIS : no HE2:sc= -20.5! C(o=-20!,f=-25!) USER MOD Single : A 80 THR OG1 : rot 170:sc= -2.83! USER MOD Single : A 83 HIS : no HD1:sc= -8.62! K(o=-8.6!,f=-6) USER MOD Single : A 84 CYS SG : rot 56:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -0.341 6.610 4.558 1.00 0.00 N ATOM 124 CA CYS A 10 -0.869 5.368 4.003 1.00 0.00 C ATOM 125 C CYS A 10 -2.395 5.392 3.964 1.00 0.00 C ATOM 126 O CYS A 10 -3.039 5.959 4.846 1.00 0.00 O ATOM 127 CB CYS A 10 -0.390 4.174 4.831 1.00 0.00 C ATOM 128 SG CYS A 10 -0.032 2.681 3.849 1.00 0.00 S ATOM 0 HA CYS A 10 -0.499 5.270 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.509 4.461 5.376 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.150 3.933 5.574 1.00 0.00 H new ATOM 133 N THR A 11 -2.968 4.769 2.937 1.00 0.00 N ATOM 134 CA THR A 11 -4.415 4.715 2.785 1.00 0.00 C ATOM 135 C THR A 11 -4.781 3.941 1.533 1.00 0.00 C ATOM 136 O THR A 11 -3.936 3.274 0.939 1.00 0.00 O ATOM 137 CB THR A 11 -5.006 6.122 2.711 1.00 0.00 C ATOM 138 OG1 THR A 11 -6.396 6.068 2.437 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.359 6.985 1.647 1.00 0.00 C ATOM 0 H THR A 11 -2.449 4.295 2.198 1.00 0.00 H new ATOM 0 HA THR A 11 -4.829 4.208 3.656 1.00 0.00 H new ATOM 0 HB THR A 11 -4.814 6.570 3.686 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.757 6.978 2.395 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.824 7.971 1.646 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.294 7.086 1.858 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.493 6.520 0.670 1.00 0.00 H new ATOM 147 N LEU A 12 -6.039 4.030 1.136 1.00 0.00 N ATOM 148 CA LEU A 12 -6.506 3.329 -0.048 1.00 0.00 C ATOM 149 C LEU A 12 -6.484 4.223 -1.270 1.00 0.00 C ATOM 150 O LEU A 12 -6.877 5.388 -1.212 1.00 0.00 O ATOM 151 CB LEU A 12 -7.921 2.815 0.163 1.00 0.00 C ATOM 152 CG LEU A 12 -8.032 1.616 1.087 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.208 1.843 2.339 1.00 0.00 C ATOM 154 CD2 LEU A 12 -9.488 1.370 1.431 1.00 0.00 C ATOM 0 H LEU A 12 -6.753 4.579 1.614 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.828 2.492 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.530 3.624 0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.344 2.550 -0.806 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.641 0.732 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.295 0.976 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.163 1.987 2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.573 2.729 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.565 0.509 2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.898 2.249 1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.050 1.175 0.517 1.00 0.00 H new ATOM 166 N GLN A 13 -6.043 3.660 -2.382 1.00 0.00 N ATOM 167 CA GLN A 13 -5.996 4.402 -3.627 1.00 0.00 C ATOM 168 C GLN A 13 -7.104 3.949 -4.552 1.00 0.00 C ATOM 169 O GLN A 13 -6.881 3.635 -5.719 1.00 0.00 O ATOM 170 CB GLN A 13 -4.655 4.242 -4.300 1.00 0.00 C ATOM 171 CG GLN A 13 -3.680 5.352 -3.945 1.00 0.00 C ATOM 172 CD GLN A 13 -2.298 5.147 -4.532 1.00 0.00 C ATOM 173 OE1 GLN A 13 -2.127 4.431 -5.520 1.00 0.00 O ATOM 174 NE2 GLN A 13 -1.304 5.785 -3.924 1.00 0.00 N ATOM 0 H GLN A 13 -5.714 2.697 -2.447 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.139 5.458 -3.398 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.224 3.282 -4.016 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.796 4.221 -5.381 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.079 6.303 -4.297 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.600 5.422 -2.860 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.495 6.367 -3.108 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.350 5.693 -4.273 1.00 0.00 H new ATOM 183 N GLU A 14 -8.289 3.912 -3.979 1.00 0.00 N ATOM 184 CA GLU A 14 -9.511 3.490 -4.667 1.00 0.00 C ATOM 185 C GLU A 14 -9.232 3.052 -6.093 1.00 0.00 C ATOM 186 O GLU A 14 -8.643 3.782 -6.887 1.00 0.00 O ATOM 187 CB GLU A 14 -10.568 4.592 -4.665 1.00 0.00 C ATOM 188 CG GLU A 14 -11.927 4.124 -4.158 1.00 0.00 C ATOM 189 CD GLU A 14 -12.161 4.480 -2.703 1.00 0.00 C ATOM 190 OE1 GLU A 14 -11.292 5.152 -2.108 1.00 0.00 O ATOM 191 OE2 GLU A 14 -13.214 4.087 -2.158 1.00 0.00 O ATOM 0 H GLU A 14 -8.442 4.177 -3.006 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.897 2.635 -4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.221 5.417 -4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.680 4.980 -5.677 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.712 4.571 -4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.004 3.044 -4.281 1.00 0.00 H new ATOM 198 N ASN A 15 -9.658 1.842 -6.392 1.00 0.00 N ATOM 199 CA ASN A 15 -9.462 1.251 -7.700 1.00 0.00 C ATOM 200 C ASN A 15 -10.427 1.775 -8.752 1.00 0.00 C ATOM 201 O ASN A 15 -11.590 1.375 -8.799 1.00 0.00 O ATOM 202 CB ASN A 15 -9.588 -0.262 -7.618 1.00 0.00 C ATOM 203 CG ASN A 15 -8.387 -0.955 -8.209 1.00 0.00 C ATOM 204 OD1 ASN A 15 -8.170 -0.932 -9.421 1.00 0.00 O ATOM 205 ND2 ASN A 15 -7.599 -1.573 -7.352 1.00 0.00 N ATOM 0 H ASN A 15 -10.151 1.239 -5.733 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.458 1.537 -8.012 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -9.705 -0.561 -6.576 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -10.488 -0.581 -8.144 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.767 -2.060 -7.684 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.821 -1.564 -6.357 1.00 0.00 H new ATOM 212 N PRO A 16 -9.936 2.630 -9.663 1.00 0.00 N ATOM 213 CA PRO A 16 -10.742 3.142 -10.759 1.00 0.00 C ATOM 214 C PRO A 16 -10.836 2.082 -11.847 1.00 0.00 C ATOM 215 O PRO A 16 -11.273 2.338 -12.969 1.00 0.00 O ATOM 216 CB PRO A 16 -9.949 4.356 -11.237 1.00 0.00 C ATOM 217 CG PRO A 16 -8.527 4.011 -10.943 1.00 0.00 C ATOM 218 CD PRO A 16 -8.542 3.104 -9.735 1.00 0.00 C ATOM 0 HA PRO A 16 -11.765 3.398 -10.482 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.102 4.537 -12.301 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.255 5.262 -10.713 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.065 3.513 -11.795 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.943 4.910 -10.745 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.844 2.275 -9.850 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.255 3.640 -8.830 1.00 0.00 H new ATOM 226 N PHE A 17 -10.399 0.882 -11.472 1.00 0.00 N ATOM 227 CA PHE A 17 -10.387 -0.276 -12.350 1.00 0.00 C ATOM 228 C PHE A 17 -11.496 -1.247 -11.972 1.00 0.00 C ATOM 229 O PHE A 17 -12.389 -1.542 -12.767 1.00 0.00 O ATOM 230 CB PHE A 17 -9.039 -0.995 -12.226 1.00 0.00 C ATOM 231 CG PHE A 17 -8.687 -1.820 -13.429 1.00 0.00 C ATOM 232 CD1 PHE A 17 -9.680 -2.425 -14.184 1.00 0.00 C ATOM 233 CD2 PHE A 17 -7.366 -1.990 -13.805 1.00 0.00 C ATOM 234 CE1 PHE A 17 -9.360 -3.185 -15.293 1.00 0.00 C ATOM 235 CE2 PHE A 17 -7.039 -2.749 -14.913 1.00 0.00 C ATOM 236 CZ PHE A 17 -8.037 -3.348 -15.658 1.00 0.00 C ATOM 0 H PHE A 17 -10.040 0.688 -10.537 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.543 0.064 -13.374 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.256 -0.255 -12.061 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.059 -1.639 -11.347 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.715 -2.301 -13.902 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.582 -1.524 -13.226 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.143 -3.651 -15.874 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.004 -2.874 -15.196 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.784 -3.942 -16.524 1.00 0.00 H new ATOM 246 N PHE A 18 -11.409 -1.747 -10.748 1.00 0.00 N ATOM 247 CA PHE A 18 -12.374 -2.702 -10.225 1.00 0.00 C ATOM 248 C PHE A 18 -13.627 -2.002 -9.714 1.00 0.00 C ATOM 249 O PHE A 18 -14.593 -2.653 -9.317 1.00 0.00 O ATOM 250 CB PHE A 18 -11.728 -3.507 -9.100 1.00 0.00 C ATOM 251 CG PHE A 18 -10.297 -3.860 -9.371 1.00 0.00 C ATOM 252 CD1 PHE A 18 -9.945 -4.485 -10.550 1.00 0.00 C ATOM 253 CD2 PHE A 18 -9.307 -3.570 -8.446 1.00 0.00 C ATOM 254 CE1 PHE A 18 -8.629 -4.818 -10.810 1.00 0.00 C ATOM 255 CE2 PHE A 18 -7.989 -3.901 -8.697 1.00 0.00 C ATOM 256 CZ PHE A 18 -7.649 -4.525 -9.881 1.00 0.00 C ATOM 0 H PHE A 18 -10.668 -1.502 -10.091 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.673 -3.369 -11.033 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -11.785 -2.935 -8.174 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -12.298 -4.423 -8.944 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.708 -4.717 -11.279 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.568 -3.080 -7.519 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.367 -5.306 -11.737 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.226 -3.672 -7.968 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.620 -4.783 -10.080 1.00 0.00 H new ATOM 266 N SER A 19 -13.598 -0.674 -9.721 1.00 0.00 N ATOM 267 CA SER A 19 -14.718 0.125 -9.257 1.00 0.00 C ATOM 268 C SER A 19 -16.034 -0.620 -9.403 1.00 0.00 C ATOM 269 O SER A 19 -16.385 -1.102 -10.480 1.00 0.00 O ATOM 270 CB SER A 19 -14.783 1.448 -10.013 1.00 0.00 C ATOM 271 OG SER A 19 -16.118 1.775 -10.359 1.00 0.00 O ATOM 0 H SER A 19 -12.801 -0.127 -10.047 1.00 0.00 H new ATOM 0 HA SER A 19 -14.558 0.326 -8.198 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.359 2.242 -9.399 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.176 1.384 -10.916 1.00 0.00 H new ATOM 0 HG SER A 19 -16.131 2.628 -10.841 1.00 0.00 H new ATOM 277 N GLN A 20 -16.749 -0.699 -8.299 1.00 0.00 N ATOM 278 CA GLN A 20 -18.042 -1.375 -8.252 1.00 0.00 C ATOM 279 C GLN A 20 -19.179 -0.357 -8.246 1.00 0.00 C ATOM 280 O GLN A 20 -18.940 0.849 -8.190 1.00 0.00 O ATOM 281 CB GLN A 20 -18.126 -2.258 -7.005 1.00 0.00 C ATOM 282 CG GLN A 20 -17.337 -3.550 -7.119 1.00 0.00 C ATOM 283 CD GLN A 20 -17.841 -4.443 -8.234 1.00 0.00 C ATOM 284 OE1 GLN A 20 -17.163 -4.643 -9.241 1.00 0.00 O ATOM 285 NE2 GLN A 20 -19.041 -4.985 -8.060 1.00 0.00 N ATOM 0 H GLN A 20 -16.456 -0.299 -7.408 1.00 0.00 H new ATOM 0 HA GLN A 20 -18.139 -1.999 -9.140 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -17.762 -1.694 -6.146 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -19.171 -2.497 -6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -16.287 -3.316 -7.292 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -17.392 -4.090 -6.173 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -19.569 -4.792 -7.209 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -19.434 -5.594 -8.777 1.00 0.00 H new ATOM 294 N PRO A 21 -20.436 -0.828 -8.297 1.00 0.00 N ATOM 295 CA PRO A 21 -21.608 0.048 -8.289 1.00 0.00 C ATOM 296 C PRO A 21 -21.811 0.687 -6.921 1.00 0.00 C ATOM 297 O PRO A 21 -22.819 0.455 -6.254 1.00 0.00 O ATOM 298 CB PRO A 21 -22.777 -0.892 -8.627 1.00 0.00 C ATOM 299 CG PRO A 21 -22.144 -2.175 -9.064 1.00 0.00 C ATOM 300 CD PRO A 21 -20.822 -2.240 -8.358 1.00 0.00 C ATOM 0 HA PRO A 21 -21.511 0.875 -8.993 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -23.420 -1.047 -7.760 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -23.402 -0.474 -9.416 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.769 -3.029 -8.802 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -22.011 -2.197 -10.146 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.911 -2.681 -7.365 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -20.095 -2.838 -8.908 1.00 0.00 H new ATOM 308 N GLY A 22 -20.831 1.484 -6.507 1.00 0.00 N ATOM 309 CA GLY A 22 -20.896 2.140 -5.216 1.00 0.00 C ATOM 310 C GLY A 22 -19.559 2.135 -4.505 1.00 0.00 C ATOM 311 O GLY A 22 -19.427 2.682 -3.411 1.00 0.00 O ATOM 0 H GLY A 22 -19.990 1.687 -7.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -21.231 3.169 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -21.639 1.641 -4.594 1.00 0.00 H new ATOM 315 N ALA A 23 -18.567 1.508 -5.126 1.00 0.00 N ATOM 316 CA ALA A 23 -17.235 1.424 -4.547 1.00 0.00 C ATOM 317 C ALA A 23 -16.185 1.244 -5.614 1.00 0.00 C ATOM 318 O ALA A 23 -16.124 0.221 -6.291 1.00 0.00 O ATOM 319 CB ALA A 23 -17.170 0.289 -3.543 1.00 0.00 C ATOM 0 H ALA A 23 -18.662 1.050 -6.032 1.00 0.00 H new ATOM 0 HA ALA A 23 -17.031 2.363 -4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -16.168 0.237 -3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -17.894 0.465 -2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -17.401 -0.652 -4.042 1.00 0.00 H new ATOM 325 N PRO A 24 -15.344 2.261 -5.767 1.00 0.00 N ATOM 326 CA PRO A 24 -14.269 2.274 -6.747 1.00 0.00 C ATOM 327 C PRO A 24 -13.092 1.391 -6.344 1.00 0.00 C ATOM 328 O PRO A 24 -11.942 1.724 -6.612 1.00 0.00 O ATOM 329 CB PRO A 24 -13.845 3.749 -6.784 1.00 0.00 C ATOM 330 CG PRO A 24 -14.850 4.491 -5.968 1.00 0.00 C ATOM 331 CD PRO A 24 -15.383 3.501 -4.991 1.00 0.00 C ATOM 0 HA PRO A 24 -14.594 1.881 -7.710 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.842 3.876 -6.376 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -13.823 4.122 -7.808 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -14.392 5.338 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -15.647 4.890 -6.596 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -14.767 3.441 -4.093 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.394 3.749 -4.668 1.00 0.00 H new ATOM 339 N ILE A 25 -13.393 0.264 -5.707 1.00 0.00 N ATOM 340 CA ILE A 25 -12.376 -0.679 -5.266 1.00 0.00 C ATOM 341 C ILE A 25 -11.131 0.013 -4.757 1.00 0.00 C ATOM 342 O ILE A 25 -11.091 1.237 -4.685 1.00 0.00 O ATOM 343 CB ILE A 25 -12.030 -1.678 -6.366 1.00 0.00 C ATOM 344 CG1 ILE A 25 -13.287 -2.436 -6.719 1.00 0.00 C ATOM 345 CG2 ILE A 25 -10.981 -2.633 -5.852 1.00 0.00 C ATOM 346 CD1 ILE A 25 -14.106 -2.697 -5.490 1.00 0.00 C ATOM 0 H ILE A 25 -14.347 -0.019 -5.483 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.804 -1.229 -4.428 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.642 -1.167 -7.247 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.873 -1.865 -7.439 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.027 -3.380 -7.197 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.728 -3.350 -6.633 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.088 -2.075 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.368 -3.164 -4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -15.008 -3.244 -5.763 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -13.523 -3.288 -4.783 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -14.383 -1.749 -5.029 1.00 0.00 H new ATOM 358 N LEU A 26 -10.136 -0.763 -4.314 1.00 0.00 N ATOM 359 CA LEU A 26 -8.951 -0.154 -3.731 1.00 0.00 C ATOM 360 C LEU A 26 -7.704 -0.982 -3.773 1.00 0.00 C ATOM 361 O LEU A 26 -7.616 -2.041 -4.394 1.00 0.00 O ATOM 362 CB LEU A 26 -9.250 0.135 -2.282 1.00 0.00 C ATOM 363 CG LEU A 26 -10.717 0.357 -2.058 1.00 0.00 C ATOM 364 CD1 LEU A 26 -11.259 -0.559 -0.981 1.00 0.00 C ATOM 365 CD2 LEU A 26 -11.010 1.816 -1.753 1.00 0.00 C ATOM 0 H LEU A 26 -10.131 -1.782 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.746 0.730 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.908 -0.697 -1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.694 1.017 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.235 0.105 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.324 -0.371 -0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.109 -1.597 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.735 -0.369 -0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.081 1.947 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.472 2.115 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.688 2.435 -2.591 1.00 0.00 H new ATOM 377 N GLN A 27 -6.747 -0.438 -3.050 1.00 0.00 N ATOM 378 CA GLN A 27 -5.433 -1.035 -2.891 1.00 0.00 C ATOM 379 C GLN A 27 -4.549 -0.135 -2.036 1.00 0.00 C ATOM 380 O GLN A 27 -3.759 0.659 -2.547 1.00 0.00 O ATOM 381 CB GLN A 27 -4.795 -1.299 -4.255 1.00 0.00 C ATOM 382 CG GLN A 27 -3.274 -1.288 -4.238 1.00 0.00 C ATOM 383 CD GLN A 27 -2.694 -0.110 -4.995 1.00 0.00 C ATOM 384 OE1 GLN A 27 -1.659 -0.226 -5.650 1.00 0.00 O ATOM 385 NE2 GLN A 27 -3.363 1.034 -4.911 1.00 0.00 N ATOM 0 H GLN A 27 -6.859 0.443 -2.549 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.540 -1.993 -2.382 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.137 -2.266 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.146 -0.546 -4.961 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.926 -1.260 -3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.902 -2.215 -4.674 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.217 1.086 -4.356 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.022 1.861 -5.401 1.00 0.00 H new ATOM 394 N CYS A 28 -4.713 -0.269 -0.725 1.00 0.00 N ATOM 395 CA CYS A 28 -3.964 0.519 0.249 1.00 0.00 C ATOM 396 C CYS A 28 -2.618 0.956 -0.319 1.00 0.00 C ATOM 397 O CYS A 28 -1.719 0.136 -0.502 1.00 0.00 O ATOM 398 CB CYS A 28 -3.741 -0.290 1.532 1.00 0.00 C ATOM 399 SG CYS A 28 -5.005 -0.024 2.820 1.00 0.00 S ATOM 0 H CYS A 28 -5.370 -0.928 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.550 1.408 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.715 -1.350 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.763 -0.036 1.942 1.00 0.00 H new ATOM 404 N MET A 29 -2.478 2.249 -0.593 1.00 0.00 N ATOM 405 CA MET A 29 -1.228 2.769 -1.136 1.00 0.00 C ATOM 406 C MET A 29 -0.864 4.110 -0.507 1.00 0.00 C ATOM 407 O MET A 29 -1.729 4.950 -0.255 1.00 0.00 O ATOM 408 CB MET A 29 -1.319 2.902 -2.656 1.00 0.00 C ATOM 409 CG MET A 29 -0.547 1.824 -3.401 1.00 0.00 C ATOM 410 SD MET A 29 1.160 1.674 -2.836 1.00 0.00 S ATOM 411 CE MET A 29 1.137 0.038 -2.105 1.00 0.00 C ATOM 0 H MET A 29 -3.206 2.949 -0.450 1.00 0.00 H new ATOM 0 HA MET A 29 -0.438 2.059 -0.892 1.00 0.00 H new ATOM 0 HB2 MET A 29 -2.366 2.862 -2.955 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.940 3.880 -2.952 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.053 0.867 -3.274 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.554 2.049 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.149 -0.365 -2.084 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.749 0.099 -1.088 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.498 -0.616 -2.698 1.00 0.00 H new ATOM 874 N CYS A 59 3.598 -2.135 6.981 1.00 0.00 N ATOM 875 CA CYS A 59 2.683 -2.307 5.859 1.00 0.00 C ATOM 876 C CYS A 59 1.248 -1.982 6.258 1.00 0.00 C ATOM 877 O CYS A 59 0.880 -2.067 7.430 1.00 0.00 O ATOM 878 CB CYS A 59 2.760 -3.737 5.316 1.00 0.00 C ATOM 879 SG CYS A 59 3.980 -4.797 6.162 1.00 0.00 S ATOM 0 HA CYS A 59 2.987 -1.611 5.077 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.776 -4.198 5.399 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.005 -3.697 4.255 1.00 0.00 H new ATOM 0 HG CYS A 59 4.574 -4.115 7.096 1.00 0.00 H new ATOM 884 N CYS A 60 0.443 -1.611 5.268 1.00 0.00 N ATOM 885 CA CYS A 60 -0.957 -1.271 5.495 1.00 0.00 C ATOM 886 C CYS A 60 -1.864 -2.162 4.651 1.00 0.00 C ATOM 887 O CYS A 60 -2.438 -1.717 3.657 1.00 0.00 O ATOM 888 CB CYS A 60 -1.205 0.201 5.158 1.00 0.00 C ATOM 889 SG CYS A 60 0.287 1.246 5.250 1.00 0.00 S ATOM 0 H CYS A 60 0.739 -1.538 4.295 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.188 -1.435 6.548 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.621 0.268 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.956 0.598 5.841 1.00 0.00 H new ATOM 894 N VAL A 61 -1.977 -3.426 5.048 1.00 0.00 N ATOM 895 CA VAL A 61 -2.801 -4.386 4.322 1.00 0.00 C ATOM 896 C VAL A 61 -4.282 -4.239 4.667 1.00 0.00 C ATOM 897 O VAL A 61 -4.937 -5.200 5.071 1.00 0.00 O ATOM 898 CB VAL A 61 -2.352 -5.831 4.606 1.00 0.00 C ATOM 899 CG1 VAL A 61 -2.898 -6.312 5.941 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.781 -6.756 3.477 1.00 0.00 C ATOM 0 H VAL A 61 -1.508 -3.809 5.869 1.00 0.00 H new ATOM 0 HA VAL A 61 -2.669 -4.171 3.262 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.264 -5.848 4.663 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.569 -7.335 6.121 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.530 -5.666 6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.987 -6.280 5.921 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.455 -7.773 3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.867 -6.736 3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.329 -6.423 2.542 1.00 0.00 H new ATOM 910 N ALA A 62 -4.809 -3.034 4.484 1.00 0.00 N ATOM 911 CA ALA A 62 -6.216 -2.762 4.754 1.00 0.00 C ATOM 912 C ALA A 62 -6.654 -3.282 6.121 1.00 0.00 C ATOM 913 O ALA A 62 -6.760 -4.490 6.334 1.00 0.00 O ATOM 914 CB ALA A 62 -7.080 -3.377 3.666 1.00 0.00 C ATOM 0 H ALA A 62 -4.282 -2.228 4.149 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.343 -1.679 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.130 -3.170 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.810 -2.948 2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -6.921 -4.455 3.641 1.00 0.00 H new ATOM 920 N LYS A 63 -6.940 -2.357 7.033 1.00 0.00 N ATOM 921 CA LYS A 63 -7.405 -2.710 8.366 1.00 0.00 C ATOM 922 C LYS A 63 -8.632 -3.599 8.251 1.00 0.00 C ATOM 923 O LYS A 63 -8.849 -4.507 9.054 1.00 0.00 O ATOM 924 CB LYS A 63 -7.757 -1.441 9.143 1.00 0.00 C ATOM 925 CG LYS A 63 -8.265 -1.702 10.553 1.00 0.00 C ATOM 926 CD LYS A 63 -7.185 -2.306 11.436 1.00 0.00 C ATOM 927 CE LYS A 63 -6.575 -1.265 12.362 1.00 0.00 C ATOM 928 NZ LYS A 63 -6.471 -1.758 13.764 1.00 0.00 N ATOM 0 H LYS A 63 -6.857 -1.354 6.870 1.00 0.00 H new ATOM 0 HA LYS A 63 -6.617 -3.245 8.896 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.874 -0.804 9.198 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.516 -0.887 8.591 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -8.615 -0.768 10.993 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -9.121 -2.375 10.513 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.609 -3.117 12.028 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.405 -2.741 10.812 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.584 -0.993 11.999 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.182 -0.360 12.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.050 -1.018 14.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.419 -1.994 14.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.871 -2.607 13.790 1.00 0.00 H new ATOM 942 N SER A 64 -9.421 -3.321 7.222 1.00 0.00 N ATOM 943 CA SER A 64 -10.635 -4.068 6.935 1.00 0.00 C ATOM 944 C SER A 64 -10.857 -4.097 5.432 1.00 0.00 C ATOM 945 O SER A 64 -10.891 -3.053 4.784 1.00 0.00 O ATOM 946 CB SER A 64 -11.836 -3.435 7.639 1.00 0.00 C ATOM 947 OG SER A 64 -11.731 -3.571 9.045 1.00 0.00 O ATOM 0 H SER A 64 -9.235 -2.567 6.561 1.00 0.00 H new ATOM 0 HA SER A 64 -10.527 -5.087 7.307 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.901 -2.379 7.376 1.00 0.00 H new ATOM 0 HB3 SER A 64 -12.755 -3.907 7.292 1.00 0.00 H new ATOM 0 HG SER A 64 -12.510 -3.157 9.473 1.00 0.00 H new ATOM 953 N TYR A 65 -10.972 -5.291 4.874 1.00 0.00 N ATOM 954 CA TYR A 65 -11.151 -5.438 3.437 1.00 0.00 C ATOM 955 C TYR A 65 -12.575 -5.805 3.069 1.00 0.00 C ATOM 956 O TYR A 65 -13.301 -6.398 3.867 1.00 0.00 O ATOM 957 CB TYR A 65 -10.227 -6.531 2.910 1.00 0.00 C ATOM 958 CG TYR A 65 -10.165 -7.754 3.797 1.00 0.00 C ATOM 959 CD1 TYR A 65 -9.292 -7.813 4.875 1.00 0.00 C ATOM 960 CD2 TYR A 65 -10.981 -8.851 3.553 1.00 0.00 C ATOM 961 CE1 TYR A 65 -9.231 -8.932 5.683 1.00 0.00 C ATOM 962 CE2 TYR A 65 -10.928 -9.973 4.357 1.00 0.00 C ATOM 963 CZ TYR A 65 -10.052 -10.009 5.420 1.00 0.00 C ATOM 964 OH TYR A 65 -9.995 -11.126 6.221 1.00 0.00 O ATOM 0 H TYR A 65 -10.945 -6.170 5.391 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.914 -4.473 2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -10.562 -6.830 1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -9.223 -6.123 2.798 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -8.650 -6.970 5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -11.669 -8.826 2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.544 -8.963 6.516 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -11.570 -10.817 4.154 1.00 0.00 H new ATOM 0 HH TYR A 65 -10.638 -11.792 5.900 1.00 0.00 H new ATOM 974 N ASN A 66 -12.948 -5.509 1.827 1.00 0.00 N ATOM 975 CA ASN A 66 -14.265 -5.879 1.333 1.00 0.00 C ATOM 976 C ASN A 66 -14.068 -6.605 0.028 1.00 0.00 C ATOM 977 O ASN A 66 -14.942 -6.670 -0.836 1.00 0.00 O ATOM 978 CB ASN A 66 -15.173 -4.663 1.168 1.00 0.00 C ATOM 979 CG ASN A 66 -16.605 -4.949 1.574 1.00 0.00 C ATOM 980 OD1 ASN A 66 -16.961 -4.856 2.748 1.00 0.00 O ATOM 981 ND2 ASN A 66 -17.434 -5.298 0.596 1.00 0.00 N ATOM 0 H ASN A 66 -12.361 -5.019 1.152 1.00 0.00 H new ATOM 0 HA ASN A 66 -14.766 -6.525 2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -14.786 -3.840 1.769 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -15.152 -4.336 0.128 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -18.411 -5.502 0.804 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -17.093 -5.362 -0.363 1.00 0.00 H new ATOM 988 N ARG A 67 -12.869 -7.137 -0.061 1.00 0.00 N ATOM 989 CA ARG A 67 -12.393 -7.892 -1.207 1.00 0.00 C ATOM 990 C ARG A 67 -13.472 -8.073 -2.257 1.00 0.00 C ATOM 991 O ARG A 67 -14.479 -8.746 -2.036 1.00 0.00 O ATOM 992 CB ARG A 67 -11.891 -9.247 -0.740 1.00 0.00 C ATOM 993 CG ARG A 67 -12.763 -9.816 0.348 1.00 0.00 C ATOM 994 CD ARG A 67 -12.506 -11.297 0.576 1.00 0.00 C ATOM 995 NE ARG A 67 -13.736 -12.026 0.879 1.00 0.00 N ATOM 996 CZ ARG A 67 -14.742 -12.170 0.022 1.00 0.00 C ATOM 997 NH1 ARG A 67 -14.668 -11.634 -1.188 1.00 0.00 N ATOM 998 NH2 ARG A 67 -15.825 -12.849 0.377 1.00 0.00 N ATOM 0 H ARG A 67 -12.175 -7.056 0.682 1.00 0.00 H new ATOM 0 HA ARG A 67 -11.582 -7.329 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -11.865 -9.936 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.869 -9.151 -0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.585 -9.271 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -13.811 -9.667 0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -12.040 -11.725 -0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.800 -11.420 1.397 1.00 0.00 H new ATOM 0 HE ARG A 67 -13.828 -12.449 1.802 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -13.838 -11.110 -1.464 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -15.441 -11.746 -1.844 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -15.886 -13.261 1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -16.596 -12.959 -0.281 1.00 0.00 H new ATOM 1012 N VAL A 68 -13.230 -7.475 -3.403 1.00 0.00 N ATOM 1013 CA VAL A 68 -14.142 -7.556 -4.532 1.00 0.00 C ATOM 1014 C VAL A 68 -13.443 -8.222 -5.700 1.00 0.00 C ATOM 1015 O VAL A 68 -13.391 -7.665 -6.797 1.00 0.00 O ATOM 1016 CB VAL A 68 -14.616 -6.162 -4.986 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -15.306 -5.413 -3.855 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -13.440 -5.361 -5.524 1.00 0.00 C ATOM 0 H VAL A 68 -12.395 -6.917 -3.582 1.00 0.00 H new ATOM 0 HA VAL A 68 -15.009 -8.134 -4.212 1.00 0.00 H new ATOM 0 HB VAL A 68 -15.347 -6.295 -5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -15.627 -4.434 -4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -16.174 -5.980 -3.519 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -14.611 -5.288 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -13.785 -4.377 -5.842 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -12.689 -5.247 -4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -13.002 -5.884 -6.374 1.00 0.00 H new ATOM 1028 N THR A 69 -12.882 -9.402 -5.455 1.00 0.00 N ATOM 1029 CA THR A 69 -12.158 -10.121 -6.494 1.00 0.00 C ATOM 1030 C THR A 69 -12.617 -9.670 -7.864 1.00 0.00 C ATOM 1031 O THR A 69 -13.784 -9.811 -8.229 1.00 0.00 O ATOM 1032 CB THR A 69 -12.322 -11.632 -6.371 1.00 0.00 C ATOM 1033 OG1 THR A 69 -11.575 -12.133 -5.276 1.00 0.00 O ATOM 1034 CG2 THR A 69 -11.866 -12.365 -7.619 1.00 0.00 C ATOM 0 H THR A 69 -12.915 -9.877 -4.553 1.00 0.00 H new ATOM 0 HA THR A 69 -11.101 -9.889 -6.365 1.00 0.00 H new ATOM 0 HB THR A 69 -13.387 -11.808 -6.222 1.00 0.00 H new ATOM 0 HG1 THR A 69 -11.696 -13.104 -5.214 1.00 0.00 H new ATOM 0 HG21 THR A 69 -12.003 -13.438 -7.481 1.00 0.00 H new ATOM 0 HG22 THR A 69 -12.455 -12.031 -8.473 1.00 0.00 H new ATOM 0 HG23 THR A 69 -10.812 -12.154 -7.800 1.00 0.00 H new ATOM 1042 N VAL A 70 -11.686 -9.115 -8.607 1.00 0.00 N ATOM 1043 CA VAL A 70 -11.966 -8.620 -9.936 1.00 0.00 C ATOM 1044 C VAL A 70 -11.232 -9.430 -10.983 1.00 0.00 C ATOM 1045 O VAL A 70 -10.587 -10.434 -10.679 1.00 0.00 O ATOM 1046 CB VAL A 70 -11.573 -7.137 -10.088 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -12.808 -6.281 -10.320 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -10.798 -6.643 -8.871 1.00 0.00 C ATOM 0 H VAL A 70 -10.718 -8.994 -8.309 1.00 0.00 H new ATOM 0 HA VAL A 70 -13.041 -8.717 -10.085 1.00 0.00 H new ATOM 0 HB VAL A 70 -10.920 -7.049 -10.957 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -12.513 -5.237 -10.425 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -13.312 -6.609 -11.229 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -13.486 -6.383 -9.472 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.535 -5.594 -9.008 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -11.415 -6.749 -7.979 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.889 -7.233 -8.755 1.00 0.00 H new ATOM 1058 N MET A 71 -11.338 -8.977 -12.216 1.00 0.00 N ATOM 1059 CA MET A 71 -10.694 -9.633 -13.339 1.00 0.00 C ATOM 1060 C MET A 71 -10.563 -11.134 -13.115 1.00 0.00 C ATOM 1061 O MET A 71 -11.408 -11.754 -12.471 1.00 0.00 O ATOM 1062 CB MET A 71 -9.325 -9.009 -13.586 1.00 0.00 C ATOM 1063 CG MET A 71 -9.423 -7.655 -14.247 1.00 0.00 C ATOM 1064 SD MET A 71 -7.852 -7.085 -14.922 1.00 0.00 S ATOM 1065 CE MET A 71 -8.203 -7.142 -16.678 1.00 0.00 C ATOM 0 H MET A 71 -11.872 -8.145 -12.469 1.00 0.00 H new ATOM 0 HA MET A 71 -11.321 -9.489 -14.219 1.00 0.00 H new ATOM 0 HB2 MET A 71 -8.797 -8.910 -12.638 1.00 0.00 H new ATOM 0 HB3 MET A 71 -8.732 -9.675 -14.213 1.00 0.00 H new ATOM 0 HG2 MET A 71 -10.161 -7.700 -15.048 1.00 0.00 H new ATOM 0 HG3 MET A 71 -9.785 -6.928 -13.521 1.00 0.00 H new ATOM 0 HE1 MET A 71 -7.325 -6.817 -17.235 1.00 0.00 H new ATOM 0 HE2 MET A 71 -8.458 -8.162 -16.965 1.00 0.00 H new ATOM 0 HE3 MET A 71 -9.041 -6.482 -16.903 1.00 0.00 H new ATOM 1075 N GLY A 72 -9.502 -11.710 -13.664 1.00 0.00 N ATOM 1076 CA GLY A 72 -9.273 -13.130 -13.534 1.00 0.00 C ATOM 1077 C GLY A 72 -9.490 -13.654 -12.125 1.00 0.00 C ATOM 1078 O GLY A 72 -9.668 -14.856 -11.928 1.00 0.00 O ATOM 0 H GLY A 72 -8.792 -11.212 -14.201 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -9.937 -13.661 -14.216 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -8.252 -13.355 -13.843 1.00 0.00 H new ATOM 1082 N GLY A 73 -9.470 -12.759 -11.142 1.00 0.00 N ATOM 1083 CA GLY A 73 -9.661 -13.168 -9.765 1.00 0.00 C ATOM 1084 C GLY A 73 -8.812 -12.361 -8.802 1.00 0.00 C ATOM 1085 O GLY A 73 -8.375 -12.874 -7.771 1.00 0.00 O ATOM 0 H GLY A 73 -9.325 -11.758 -11.276 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -10.712 -13.059 -9.498 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.415 -14.225 -9.665 1.00 0.00 H new ATOM 1089 N PHE A 74 -8.578 -11.094 -9.136 1.00 0.00 N ATOM 1090 CA PHE A 74 -7.778 -10.219 -8.289 1.00 0.00 C ATOM 1091 C PHE A 74 -8.390 -10.118 -6.901 1.00 0.00 C ATOM 1092 O PHE A 74 -9.363 -10.804 -6.592 1.00 0.00 O ATOM 1093 CB PHE A 74 -7.665 -8.825 -8.911 1.00 0.00 C ATOM 1094 CG PHE A 74 -7.017 -8.815 -10.267 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -6.545 -9.987 -10.837 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -6.882 -7.631 -10.973 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -5.949 -9.975 -12.085 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -6.289 -7.613 -12.221 1.00 0.00 C ATOM 1099 CZ PHE A 74 -5.822 -8.786 -12.779 1.00 0.00 C ATOM 0 H PHE A 74 -8.931 -10.653 -9.985 1.00 0.00 H new ATOM 0 HA PHE A 74 -6.779 -10.647 -8.204 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -8.662 -8.392 -8.992 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -7.093 -8.184 -8.241 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.644 -10.919 -10.301 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -7.245 -6.710 -10.542 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -5.583 -10.894 -12.517 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -6.191 -6.682 -12.759 1.00 0.00 H new ATOM 0 HZ PHE A 74 -5.359 -8.775 -13.755 1.00 0.00 H new ATOM 1109 N LYS A 75 -7.814 -9.263 -6.067 1.00 0.00 N ATOM 1110 CA LYS A 75 -8.314 -9.079 -4.710 1.00 0.00 C ATOM 1111 C LYS A 75 -7.850 -7.748 -4.115 1.00 0.00 C ATOM 1112 O LYS A 75 -6.724 -7.629 -3.631 1.00 0.00 O ATOM 1113 CB LYS A 75 -7.860 -10.233 -3.815 1.00 0.00 C ATOM 1114 CG LYS A 75 -8.871 -11.367 -3.725 1.00 0.00 C ATOM 1115 CD LYS A 75 -9.823 -11.174 -2.556 1.00 0.00 C ATOM 1116 CE LYS A 75 -10.634 -12.431 -2.284 1.00 0.00 C ATOM 1117 NZ LYS A 75 -10.116 -13.182 -1.106 1.00 0.00 N ATOM 0 H LYS A 75 -7.005 -8.689 -6.303 1.00 0.00 H new ATOM 0 HA LYS A 75 -9.403 -9.066 -4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -6.917 -10.627 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -7.665 -9.850 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -9.440 -11.423 -4.653 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -8.346 -12.316 -3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -9.256 -10.905 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -10.497 -10.344 -2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -11.676 -12.161 -2.113 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -10.612 -13.075 -3.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -10.780 -13.944 -0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -9.189 -13.592 -1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -10.017 -12.535 -0.298 1.00 0.00 H new ATOM 1131 N VAL A 76 -8.738 -6.760 -4.142 1.00 0.00 N ATOM 1132 CA VAL A 76 -8.452 -5.433 -3.592 1.00 0.00 C ATOM 1133 C VAL A 76 -8.882 -5.375 -2.167 1.00 0.00 C ATOM 1134 O VAL A 76 -9.063 -4.297 -1.600 1.00 0.00 O ATOM 1135 CB VAL A 76 -9.244 -4.348 -4.347 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -8.731 -4.227 -5.770 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -10.713 -4.758 -4.326 1.00 0.00 C ATOM 0 H VAL A 76 -9.672 -6.852 -4.542 1.00 0.00 H new ATOM 0 HA VAL A 76 -7.381 -5.258 -3.690 1.00 0.00 H new ATOM 0 HB VAL A 76 -9.123 -3.374 -3.874 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.296 -3.458 -6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -7.676 -3.955 -5.754 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -8.852 -5.181 -6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -11.307 -4.011 -4.853 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -10.828 -5.725 -4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -11.056 -4.832 -3.294 1.00 0.00 H new ATOM 1147 N GLU A 77 -9.097 -6.544 -1.616 1.00 0.00 N ATOM 1148 CA GLU A 77 -9.591 -6.645 -0.257 1.00 0.00 C ATOM 1149 C GLU A 77 -10.452 -5.423 -0.027 1.00 0.00 C ATOM 1150 O GLU A 77 -10.455 -4.822 1.044 1.00 0.00 O ATOM 1151 CB GLU A 77 -8.437 -6.710 0.748 1.00 0.00 C ATOM 1152 CG GLU A 77 -7.067 -6.835 0.108 1.00 0.00 C ATOM 1153 CD GLU A 77 -6.665 -8.279 -0.130 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -6.688 -9.069 0.838 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -6.328 -8.620 -1.283 1.00 0.00 O ATOM 0 H GLU A 77 -8.940 -7.438 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 77 -10.166 -7.560 -0.115 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -8.457 -5.813 1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -8.595 -7.559 1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.063 -6.299 -0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -6.326 -6.356 0.748 1.00 0.00 H new ATOM 1162 N ASN A 78 -11.142 -5.057 -1.111 1.00 0.00 N ATOM 1163 CA ASN A 78 -11.986 -3.878 -1.171 1.00 0.00 C ATOM 1164 C ASN A 78 -11.813 -3.099 0.112 1.00 0.00 C ATOM 1165 O ASN A 78 -12.745 -2.900 0.892 1.00 0.00 O ATOM 1166 CB ASN A 78 -13.434 -4.266 -1.411 1.00 0.00 C ATOM 1167 CG ASN A 78 -14.295 -3.075 -1.755 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -14.555 -2.793 -2.924 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -14.740 -2.367 -0.733 1.00 0.00 N ATOM 0 H ASN A 78 -11.124 -5.586 -1.983 1.00 0.00 H new ATOM 0 HA ASN A 78 -11.691 -3.246 -2.009 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.484 -4.994 -2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -13.830 -4.753 -0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.326 -1.548 -0.896 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -14.498 -2.639 0.220 1.00 0.00 H new ATOM 1176 N HIS A 79 -10.567 -2.727 0.329 1.00 0.00 N ATOM 1177 CA HIS A 79 -10.146 -2.032 1.524 1.00 0.00 C ATOM 1178 C HIS A 79 -11.195 -1.100 2.077 1.00 0.00 C ATOM 1179 O HIS A 79 -11.527 -0.065 1.502 1.00 0.00 O ATOM 1180 CB HIS A 79 -8.829 -1.307 1.281 1.00 0.00 C ATOM 1181 CG HIS A 79 -7.762 -2.273 0.945 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -6.439 -1.961 0.774 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -7.874 -3.595 0.737 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -5.791 -3.093 0.463 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -6.622 -4.121 0.429 1.00 0.00 N ATOM 0 H HIS A 79 -9.809 -2.903 -0.331 1.00 0.00 H new ATOM 0 HA HIS A 79 -9.995 -2.791 2.291 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -8.947 -0.589 0.470 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.549 -0.741 2.169 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -6.022 -1.035 0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -8.791 -4.161 0.799 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -4.731 -3.157 0.266 1.00 0.00 H new ATOM 1193 N THR A 80 -11.679 -1.490 3.232 1.00 0.00 N ATOM 1194 CA THR A 80 -12.671 -0.718 3.958 1.00 0.00 C ATOM 1195 C THR A 80 -11.962 0.158 4.981 1.00 0.00 C ATOM 1196 O THR A 80 -12.522 1.126 5.493 1.00 0.00 O ATOM 1197 CB THR A 80 -13.664 -1.652 4.645 1.00 0.00 C ATOM 1198 OG1 THR A 80 -13.335 -1.822 6.012 1.00 0.00 O ATOM 1199 CG2 THR A 80 -13.711 -3.022 4.008 1.00 0.00 C ATOM 0 H THR A 80 -11.399 -2.352 3.699 1.00 0.00 H new ATOM 0 HA THR A 80 -13.226 -0.085 3.265 1.00 0.00 H new ATOM 0 HB THR A 80 -14.639 -1.177 4.538 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.066 -2.288 6.469 1.00 0.00 H new ATOM 0 HG21 THR A 80 -14.433 -3.644 4.536 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.009 -2.928 2.964 1.00 0.00 H new ATOM 0 HG23 THR A 80 -12.725 -3.483 4.064 1.00 0.00 H new ATOM 1207 N ALA A 81 -10.709 -0.199 5.256 1.00 0.00 N ATOM 1208 CA ALA A 81 -9.879 0.533 6.198 1.00 0.00 C ATOM 1209 C ALA A 81 -8.423 0.118 6.028 1.00 0.00 C ATOM 1210 O ALA A 81 -8.142 -1.013 5.636 1.00 0.00 O ATOM 1211 CB ALA A 81 -10.349 0.281 7.624 1.00 0.00 C ATOM 0 H ALA A 81 -10.246 -1.002 4.831 1.00 0.00 H new ATOM 0 HA ALA A 81 -9.965 1.601 5.997 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -9.718 0.836 8.318 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -11.382 0.611 7.730 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -10.283 -0.784 7.846 1.00 0.00 H new ATOM 1217 N CYS A 82 -7.499 1.027 6.317 1.00 0.00 N ATOM 1218 CA CYS A 82 -6.077 0.726 6.190 1.00 0.00 C ATOM 1219 C CYS A 82 -5.414 0.728 7.563 1.00 0.00 C ATOM 1220 O CYS A 82 -6.024 1.137 8.551 1.00 0.00 O ATOM 1221 CB CYS A 82 -5.388 1.739 5.272 1.00 0.00 C ATOM 1222 SG CYS A 82 -4.041 1.035 4.260 1.00 0.00 S ATOM 0 H CYS A 82 -7.706 1.972 6.639 1.00 0.00 H new ATOM 0 HA CYS A 82 -5.975 -0.265 5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -6.134 2.178 4.609 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -4.985 2.549 5.880 1.00 0.00 H new ATOM 1227 N HIS A 83 -4.169 0.270 7.627 1.00 0.00 N ATOM 1228 CA HIS A 83 -3.450 0.229 8.894 1.00 0.00 C ATOM 1229 C HIS A 83 -1.996 -0.181 8.706 1.00 0.00 C ATOM 1230 O HIS A 83 -1.692 -1.349 8.464 1.00 0.00 O ATOM 1231 CB HIS A 83 -4.129 -0.737 9.857 1.00 0.00 C ATOM 1232 CG HIS A 83 -4.171 -2.145 9.353 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.893 -3.238 10.147 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -4.458 -2.639 8.125 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -4.007 -4.341 9.430 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -4.350 -4.005 8.200 1.00 0.00 N ATOM 0 H HIS A 83 -3.641 -0.075 6.825 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.469 1.237 9.309 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.604 -0.716 10.812 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.147 -0.396 10.045 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.723 -2.065 7.250 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.847 -5.347 9.789 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.509 -4.655 7.430 1.00 0.00 H new ATOM 1245 N CYS A 84 -1.103 0.788 8.841 1.00 0.00 N ATOM 1246 CA CYS A 84 0.328 0.540 8.707 1.00 0.00 C ATOM 1247 C CYS A 84 0.784 -0.488 9.736 1.00 0.00 C ATOM 1248 O CYS A 84 0.068 -0.777 10.694 1.00 0.00 O ATOM 1249 CB CYS A 84 1.109 1.845 8.890 1.00 0.00 C ATOM 1250 SG CYS A 84 2.646 1.945 7.917 1.00 0.00 S ATOM 0 H CYS A 84 -1.344 1.758 9.044 1.00 0.00 H new ATOM 0 HA CYS A 84 0.522 0.148 7.708 1.00 0.00 H new ATOM 0 HB2 CYS A 84 0.465 2.681 8.616 1.00 0.00 H new ATOM 0 HB3 CYS A 84 1.353 1.963 9.946 1.00 0.00 H new ATOM 0 HG CYS A 84 2.376 1.760 6.659 1.00 0.00 H new