USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 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 Set 1.1: A 27 GLN : amide:sc= -0.761 K(o=-1.1,f=-1.7) USER MOD Set 1.2: A 29 MET CE :methyl -116:sc= -0.345 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 40:sc= 0.315! USER MOD Single : A 13 GLN : amide:sc= -0.201 K(o=-0.2,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -7.1! C(o=-7.1!,f=-9.4!) USER MOD Single : A 19 SER OG : rot 9:sc= 0.86! USER MOD Single : A 20 GLN : amide:sc= -2.16! C(o=-2.2!,f=-7.2!) USER MOD Single : A 59 CYS SG : rot 42:sc=-0.00924 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= -0.304 USER MOD Single : A 71 MET CE :methyl 171:sc= -3.53! (180deg=-3.79!) USER MOD Single : A 75 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0525) USER MOD Single : A 78 ASN : amide:sc= -30! C(o=-30!,f=-45!) USER MOD Single : A 79 HIS : no HE2:sc= -23.5! C(o=-24!,f=-22!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -1.46 USER MOD Single : A 83 HIS : no HE2:sc= -17.2! C(o=-17!,f=-14!) USER MOD Single : A 84 CYS SG : rot -43:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 0.274 5.130 6.114 1.00 0.00 N ATOM 124 CA CYS A 10 -0.257 3.914 5.509 1.00 0.00 C ATOM 125 C CYS A 10 -1.742 3.740 5.828 1.00 0.00 C ATOM 126 O CYS A 10 -2.144 3.746 6.991 1.00 0.00 O ATOM 127 CB CYS A 10 0.539 2.698 5.991 1.00 0.00 C ATOM 128 SG CYS A 10 -0.437 1.166 6.135 1.00 0.00 S ATOM 0 HA CYS A 10 -0.156 3.999 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.365 2.524 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.977 2.928 6.962 1.00 0.00 H new ATOM 133 N THR A 11 -2.549 3.578 4.781 1.00 0.00 N ATOM 134 CA THR A 11 -3.989 3.393 4.932 1.00 0.00 C ATOM 135 C THR A 11 -4.644 3.256 3.569 1.00 0.00 C ATOM 136 O THR A 11 -3.977 2.939 2.588 1.00 0.00 O ATOM 137 CB THR A 11 -4.616 4.562 5.694 1.00 0.00 C ATOM 138 OG1 THR A 11 -6.011 4.366 5.846 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.412 5.906 5.022 1.00 0.00 C ATOM 0 H THR A 11 -2.226 3.571 3.813 1.00 0.00 H new ATOM 0 HA THR A 11 -4.155 2.481 5.505 1.00 0.00 H new ATOM 0 HB THR A 11 -4.107 4.581 6.658 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.189 3.423 6.045 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.883 6.687 5.619 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.345 6.111 4.934 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.861 5.888 4.029 1.00 0.00 H new ATOM 147 N LEU A 12 -5.947 3.499 3.509 1.00 0.00 N ATOM 148 CA LEU A 12 -6.678 3.402 2.252 1.00 0.00 C ATOM 149 C LEU A 12 -7.082 4.773 1.760 1.00 0.00 C ATOM 150 O LEU A 12 -7.515 5.623 2.538 1.00 0.00 O ATOM 151 CB LEU A 12 -7.934 2.553 2.412 1.00 0.00 C ATOM 152 CG LEU A 12 -7.711 1.047 2.446 1.00 0.00 C ATOM 153 CD1 LEU A 12 -6.380 0.728 3.092 1.00 0.00 C ATOM 154 CD2 LEU A 12 -8.856 0.389 3.197 1.00 0.00 C ATOM 0 H LEU A 12 -6.517 3.764 4.312 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.013 2.932 1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.436 2.849 3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.613 2.783 1.591 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.688 0.656 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.234 -0.352 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.577 1.194 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.369 1.112 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.701 -0.690 3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.893 0.776 4.215 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.796 0.608 2.691 1.00 0.00 H new ATOM 166 N GLN A 13 -6.965 4.979 0.461 1.00 0.00 N ATOM 167 CA GLN A 13 -7.349 6.250 -0.123 1.00 0.00 C ATOM 168 C GLN A 13 -8.675 6.130 -0.811 1.00 0.00 C ATOM 169 O GLN A 13 -8.849 6.516 -1.966 1.00 0.00 O ATOM 170 CB GLN A 13 -6.312 6.749 -1.081 1.00 0.00 C ATOM 171 CG GLN A 13 -5.363 7.714 -0.419 1.00 0.00 C ATOM 172 CD GLN A 13 -5.640 9.161 -0.769 1.00 0.00 C ATOM 173 OE1 GLN A 13 -6.289 9.460 -1.772 1.00 0.00 O ATOM 174 NE2 GLN A 13 -5.146 10.068 0.066 1.00 0.00 N ATOM 0 H GLN A 13 -6.611 4.291 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 13 -7.433 6.975 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.752 5.905 -1.483 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.800 7.238 -1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.426 7.590 0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.342 7.466 -0.710 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.614 9.772 0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.298 11.061 -0.111 1.00 0.00 H new ATOM 183 N GLU A 14 -9.582 5.562 -0.067 1.00 0.00 N ATOM 184 CA GLU A 14 -10.945 5.313 -0.523 1.00 0.00 C ATOM 185 C GLU A 14 -11.164 5.887 -1.905 1.00 0.00 C ATOM 186 O GLU A 14 -11.017 7.086 -2.142 1.00 0.00 O ATOM 187 CB GLU A 14 -11.985 5.869 0.442 1.00 0.00 C ATOM 188 CG GLU A 14 -13.149 4.916 0.687 1.00 0.00 C ATOM 189 CD GLU A 14 -13.032 4.180 2.007 1.00 0.00 C ATOM 190 OE1 GLU A 14 -12.129 4.520 2.799 1.00 0.00 O ATOM 191 OE2 GLU A 14 -13.846 3.264 2.248 1.00 0.00 O ATOM 0 H GLU A 14 -9.406 5.250 0.888 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.072 4.231 -0.561 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.504 6.096 1.393 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -12.371 6.809 0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.083 5.477 0.670 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.198 4.191 -0.126 1.00 0.00 H new ATOM 198 N ASN A 15 -11.491 4.999 -2.808 1.00 0.00 N ATOM 199 CA ASN A 15 -11.712 5.341 -4.195 1.00 0.00 C ATOM 200 C ASN A 15 -12.968 6.169 -4.405 1.00 0.00 C ATOM 201 O ASN A 15 -14.083 5.649 -4.384 1.00 0.00 O ATOM 202 CB ASN A 15 -11.785 4.075 -5.030 1.00 0.00 C ATOM 203 CG ASN A 15 -10.859 4.119 -6.221 1.00 0.00 C ATOM 204 OD1 ASN A 15 -11.099 4.839 -7.190 1.00 0.00 O ATOM 205 ND2 ASN A 15 -9.790 3.346 -6.148 1.00 0.00 N ATOM 0 H ASN A 15 -11.613 4.008 -2.602 1.00 0.00 H new ATOM 0 HA ASN A 15 -10.869 5.955 -4.512 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -11.532 3.217 -4.407 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.809 3.928 -5.374 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.120 3.329 -6.917 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -9.635 2.767 -5.323 1.00 0.00 H new ATOM 212 N PRO A 16 -12.799 7.470 -4.677 1.00 0.00 N ATOM 213 CA PRO A 16 -13.907 8.361 -4.962 1.00 0.00 C ATOM 214 C PRO A 16 -14.316 8.195 -6.414 1.00 0.00 C ATOM 215 O PRO A 16 -15.122 8.950 -6.958 1.00 0.00 O ATOM 216 CB PRO A 16 -13.337 9.763 -4.707 1.00 0.00 C ATOM 217 CG PRO A 16 -11.860 9.593 -4.485 1.00 0.00 C ATOM 218 CD PRO A 16 -11.514 8.159 -4.794 1.00 0.00 C ATOM 0 HA PRO A 16 -14.792 8.167 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.528 10.419 -5.556 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.809 10.221 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.296 10.270 -5.127 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.597 9.837 -3.456 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.091 8.054 -5.793 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.780 7.762 -4.093 1.00 0.00 H new ATOM 226 N PHE A 17 -13.718 7.179 -7.024 1.00 0.00 N ATOM 227 CA PHE A 17 -13.944 6.835 -8.413 1.00 0.00 C ATOM 228 C PHE A 17 -14.876 5.641 -8.529 1.00 0.00 C ATOM 229 O PHE A 17 -15.962 5.724 -9.103 1.00 0.00 O ATOM 230 CB PHE A 17 -12.606 6.478 -9.062 1.00 0.00 C ATOM 231 CG PHE A 17 -12.574 6.751 -10.532 1.00 0.00 C ATOM 232 CD1 PHE A 17 -13.750 6.816 -11.256 1.00 0.00 C ATOM 233 CD2 PHE A 17 -11.372 6.951 -11.185 1.00 0.00 C ATOM 234 CE1 PHE A 17 -13.730 7.079 -12.612 1.00 0.00 C ATOM 235 CE2 PHE A 17 -11.342 7.212 -12.543 1.00 0.00 C ATOM 236 CZ PHE A 17 -12.524 7.277 -13.257 1.00 0.00 C ATOM 0 H PHE A 17 -13.053 6.564 -6.556 1.00 0.00 H new ATOM 0 HA PHE A 17 -14.400 7.689 -8.913 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.811 7.044 -8.576 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.396 5.422 -8.890 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -14.694 6.659 -10.756 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.447 6.903 -10.629 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.655 7.130 -13.167 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -10.398 7.365 -13.044 1.00 0.00 H new ATOM 0 HZ PHE A 17 -12.505 7.482 -14.317 1.00 0.00 H new ATOM 246 N PHE A 18 -14.415 4.526 -7.986 1.00 0.00 N ATOM 247 CA PHE A 18 -15.154 3.275 -8.016 1.00 0.00 C ATOM 248 C PHE A 18 -16.243 3.246 -6.946 1.00 0.00 C ATOM 249 O PHE A 18 -16.958 2.255 -6.796 1.00 0.00 O ATOM 250 CB PHE A 18 -14.171 2.126 -7.811 1.00 0.00 C ATOM 251 CG PHE A 18 -12.829 2.381 -8.441 1.00 0.00 C ATOM 252 CD1 PHE A 18 -12.723 3.215 -9.538 1.00 0.00 C ATOM 253 CD2 PHE A 18 -11.677 1.799 -7.935 1.00 0.00 C ATOM 254 CE1 PHE A 18 -11.497 3.466 -10.125 1.00 0.00 C ATOM 255 CE2 PHE A 18 -10.446 2.045 -8.519 1.00 0.00 C ATOM 256 CZ PHE A 18 -10.357 2.880 -9.614 1.00 0.00 C ATOM 0 H PHE A 18 -13.515 4.463 -7.511 1.00 0.00 H new ATOM 0 HA PHE A 18 -15.650 3.175 -8.981 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.038 1.955 -6.743 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -14.595 1.213 -8.229 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -13.611 3.677 -9.943 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.740 1.147 -7.076 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.431 4.120 -10.982 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.556 1.584 -8.118 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.397 3.074 -10.070 1.00 0.00 H new ATOM 266 N SER A 19 -16.358 4.340 -6.206 1.00 0.00 N ATOM 267 CA SER A 19 -17.347 4.459 -5.149 1.00 0.00 C ATOM 268 C SER A 19 -18.662 3.806 -5.546 1.00 0.00 C ATOM 269 O SER A 19 -19.295 4.188 -6.531 1.00 0.00 O ATOM 270 CB SER A 19 -17.580 5.930 -4.803 1.00 0.00 C ATOM 271 OG SER A 19 -18.400 6.559 -5.774 1.00 0.00 O ATOM 0 H SER A 19 -15.770 5.165 -6.322 1.00 0.00 H new ATOM 0 HA SER A 19 -16.960 3.940 -4.272 1.00 0.00 H new ATOM 0 HB2 SER A 19 -18.049 6.006 -3.822 1.00 0.00 H new ATOM 0 HB3 SER A 19 -16.623 6.448 -4.740 1.00 0.00 H new ATOM 0 HG SER A 19 -18.754 5.884 -6.390 1.00 0.00 H new ATOM 277 N GLN A 20 -19.065 2.825 -4.757 1.00 0.00 N ATOM 278 CA GLN A 20 -20.310 2.104 -4.992 1.00 0.00 C ATOM 279 C GLN A 20 -21.367 2.530 -3.979 1.00 0.00 C ATOM 280 O GLN A 20 -21.069 3.248 -3.026 1.00 0.00 O ATOM 281 CB GLN A 20 -20.078 0.593 -4.902 1.00 0.00 C ATOM 282 CG GLN A 20 -19.971 0.073 -3.477 1.00 0.00 C ATOM 283 CD GLN A 20 -21.044 -0.950 -3.149 1.00 0.00 C ATOM 284 OE1 GLN A 20 -21.855 -1.308 -4.001 1.00 0.00 O ATOM 285 NE2 GLN A 20 -21.053 -1.424 -1.908 1.00 0.00 N ATOM 0 H GLN A 20 -18.545 2.505 -3.940 1.00 0.00 H new ATOM 0 HA GLN A 20 -20.664 2.345 -5.994 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -20.896 0.078 -5.406 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -19.164 0.342 -5.440 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -18.989 -0.376 -3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -20.046 0.909 -2.782 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -20.361 -1.099 -1.233 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -21.752 -2.113 -1.630 1.00 0.00 H new ATOM 294 N PRO A 21 -22.621 2.096 -4.173 1.00 0.00 N ATOM 295 CA PRO A 21 -23.722 2.443 -3.268 1.00 0.00 C ATOM 296 C PRO A 21 -23.481 1.943 -1.847 1.00 0.00 C ATOM 297 O PRO A 21 -24.189 1.063 -1.359 1.00 0.00 O ATOM 298 CB PRO A 21 -24.938 1.740 -3.884 1.00 0.00 C ATOM 299 CG PRO A 21 -24.552 1.467 -5.298 1.00 0.00 C ATOM 300 CD PRO A 21 -23.067 1.243 -5.284 1.00 0.00 C ATOM 0 HA PRO A 21 -23.844 3.522 -3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -25.171 0.817 -3.353 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -25.826 2.370 -3.832 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -25.075 0.592 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -24.814 2.305 -5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -22.817 0.195 -5.115 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -22.605 1.533 -6.228 1.00 0.00 H new ATOM 308 N GLY A 22 -22.477 2.514 -1.189 1.00 0.00 N ATOM 309 CA GLY A 22 -22.159 2.118 0.171 1.00 0.00 C ATOM 310 C GLY A 22 -20.696 1.760 0.347 1.00 0.00 C ATOM 311 O GLY A 22 -20.317 1.148 1.346 1.00 0.00 O ATOM 0 H GLY A 22 -21.878 3.244 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -22.415 2.930 0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -22.775 1.263 0.450 1.00 0.00 H new ATOM 315 N ALA A 23 -19.873 2.143 -0.622 1.00 0.00 N ATOM 316 CA ALA A 23 -18.446 1.859 -0.564 1.00 0.00 C ATOM 317 C ALA A 23 -17.689 2.656 -1.597 1.00 0.00 C ATOM 318 O ALA A 23 -17.798 2.427 -2.801 1.00 0.00 O ATOM 319 CB ALA A 23 -18.190 0.369 -0.731 1.00 0.00 C ATOM 0 H ALA A 23 -20.170 2.650 -1.456 1.00 0.00 H new ATOM 0 HA ALA A 23 -18.081 2.160 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -17.118 0.177 -0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -18.692 -0.178 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -18.577 0.039 -1.695 1.00 0.00 H new ATOM 325 N PRO A 24 -16.911 3.620 -1.111 1.00 0.00 N ATOM 326 CA PRO A 24 -16.112 4.503 -1.938 1.00 0.00 C ATOM 327 C PRO A 24 -14.784 3.875 -2.348 1.00 0.00 C ATOM 328 O PRO A 24 -13.777 4.567 -2.469 1.00 0.00 O ATOM 329 CB PRO A 24 -15.876 5.716 -1.027 1.00 0.00 C ATOM 330 CG PRO A 24 -16.569 5.422 0.265 1.00 0.00 C ATOM 331 CD PRO A 24 -16.756 3.942 0.306 1.00 0.00 C ATOM 0 HA PRO A 24 -16.609 4.745 -2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -14.810 5.878 -0.867 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.272 6.624 -1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -15.975 5.763 1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.528 5.938 0.319 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -15.900 3.434 0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.632 3.657 0.888 1.00 0.00 H new ATOM 339 N ILE A 25 -14.800 2.563 -2.567 1.00 0.00 N ATOM 340 CA ILE A 25 -13.616 1.824 -2.967 1.00 0.00 C ATOM 341 C ILE A 25 -12.347 2.403 -2.369 1.00 0.00 C ATOM 342 O ILE A 25 -12.406 3.324 -1.566 1.00 0.00 O ATOM 343 CB ILE A 25 -13.518 1.724 -4.493 1.00 0.00 C ATOM 344 CG1 ILE A 25 -14.694 0.909 -4.986 1.00 0.00 C ATOM 345 CG2 ILE A 25 -12.230 1.039 -4.868 1.00 0.00 C ATOM 346 CD1 ILE A 25 -14.932 -0.289 -4.110 1.00 0.00 C ATOM 0 H ILE A 25 -15.636 1.986 -2.471 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.719 0.815 -2.568 1.00 0.00 H new ATOM 0 HB ILE A 25 -13.533 2.717 -4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -15.588 1.532 -5.005 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -14.510 0.583 -6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.159 0.967 -5.953 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.387 1.615 -4.486 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -12.211 0.038 -4.436 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -15.783 -0.854 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -14.045 -0.923 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -15.140 0.040 -3.092 1.00 0.00 H new ATOM 358 N LEU A 26 -11.198 1.820 -2.700 1.00 0.00 N ATOM 359 CA LEU A 26 -9.946 2.264 -2.118 1.00 0.00 C ATOM 360 C LEU A 26 -8.736 1.894 -2.930 1.00 0.00 C ATOM 361 O LEU A 26 -8.807 1.574 -4.115 1.00 0.00 O ATOM 362 CB LEU A 26 -9.806 1.610 -0.770 1.00 0.00 C ATOM 363 CG LEU A 26 -11.069 0.919 -0.317 1.00 0.00 C ATOM 364 CD1 LEU A 26 -10.741 -0.243 0.590 1.00 0.00 C ATOM 365 CD2 LEU A 26 -12.015 1.884 0.380 1.00 0.00 C ATOM 0 H LEU A 26 -11.113 1.048 -3.361 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.984 3.352 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.994 0.884 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.526 2.364 -0.034 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.575 0.541 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.664 -0.729 0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.119 -0.959 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.203 0.120 1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.913 1.351 0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.522 2.308 1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.289 2.685 -0.307 1.00 0.00 H new ATOM 377 N GLN A 27 -7.622 1.937 -2.228 1.00 0.00 N ATOM 378 CA GLN A 27 -6.325 1.600 -2.793 1.00 0.00 C ATOM 379 C GLN A 27 -5.210 1.975 -1.827 1.00 0.00 C ATOM 380 O GLN A 27 -4.451 2.915 -2.061 1.00 0.00 O ATOM 381 CB GLN A 27 -6.135 2.296 -4.137 1.00 0.00 C ATOM 382 CG GLN A 27 -4.815 1.970 -4.816 1.00 0.00 C ATOM 383 CD GLN A 27 -3.905 3.176 -4.926 1.00 0.00 C ATOM 384 OE1 GLN A 27 -2.938 3.309 -4.176 1.00 0.00 O ATOM 385 NE2 GLN A 27 -4.212 4.064 -5.864 1.00 0.00 N ATOM 0 H GLN A 27 -7.587 2.207 -1.245 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.285 0.523 -2.957 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.953 2.015 -4.800 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.201 3.374 -3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.306 1.185 -4.256 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.011 1.575 -5.813 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.023 3.913 -6.463 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.637 4.897 -5.985 1.00 0.00 H new ATOM 394 N CYS A 28 -5.143 1.225 -0.732 1.00 0.00 N ATOM 395 CA CYS A 28 -4.152 1.441 0.318 1.00 0.00 C ATOM 396 C CYS A 28 -3.098 2.465 -0.096 1.00 0.00 C ATOM 397 O CYS A 28 -2.265 2.194 -0.962 1.00 0.00 O ATOM 398 CB CYS A 28 -3.452 0.132 0.690 1.00 0.00 C ATOM 399 SG CYS A 28 -3.164 -0.068 2.479 1.00 0.00 S ATOM 0 H CYS A 28 -5.776 0.447 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.694 1.826 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.053 -0.704 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.495 0.082 0.170 1.00 0.00 H new ATOM 404 N MET A 29 -3.130 3.633 0.531 1.00 0.00 N ATOM 405 CA MET A 29 -2.166 4.684 0.229 1.00 0.00 C ATOM 406 C MET A 29 -1.492 5.180 1.505 1.00 0.00 C ATOM 407 O MET A 29 -2.154 5.427 2.513 1.00 0.00 O ATOM 408 CB MET A 29 -2.852 5.842 -0.490 1.00 0.00 C ATOM 409 CG MET A 29 -3.011 5.618 -1.985 1.00 0.00 C ATOM 410 SD MET A 29 -2.810 7.133 -2.940 1.00 0.00 S ATOM 411 CE MET A 29 -4.006 6.867 -4.246 1.00 0.00 C ATOM 0 H MET A 29 -3.811 3.877 1.250 1.00 0.00 H new ATOM 0 HA MET A 29 -1.400 4.269 -0.426 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.835 6.002 -0.048 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.277 6.753 -0.326 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.278 4.883 -2.318 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.997 5.197 -2.182 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.490 6.802 -5.204 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.546 5.939 -4.061 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.711 7.698 -4.269 1.00 0.00 H new ATOM 874 N CYS A 59 4.727 -3.290 4.459 1.00 0.00 N ATOM 875 CA CYS A 59 3.759 -3.159 3.375 1.00 0.00 C ATOM 876 C CYS A 59 2.356 -3.540 3.844 1.00 0.00 C ATOM 877 O CYS A 59 2.113 -4.679 4.245 1.00 0.00 O ATOM 878 CB CYS A 59 4.168 -4.039 2.192 1.00 0.00 C ATOM 879 SG CYS A 59 4.643 -5.737 2.657 1.00 0.00 S ATOM 0 HA CYS A 59 3.745 -2.116 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.340 -4.086 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.004 -3.568 1.674 1.00 0.00 H new ATOM 0 HG CYS A 59 3.817 -6.189 3.553 1.00 0.00 H new ATOM 884 N CYS A 60 1.436 -2.582 3.785 1.00 0.00 N ATOM 885 CA CYS A 60 0.054 -2.820 4.197 1.00 0.00 C ATOM 886 C CYS A 60 -0.834 -3.056 2.987 1.00 0.00 C ATOM 887 O CYS A 60 -1.904 -2.461 2.862 1.00 0.00 O ATOM 888 CB CYS A 60 -0.482 -1.648 5.022 1.00 0.00 C ATOM 889 SG CYS A 60 0.383 -0.069 4.749 1.00 0.00 S ATOM 0 H CYS A 60 1.621 -1.634 3.456 1.00 0.00 H new ATOM 0 HA CYS A 60 0.042 -3.714 4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.539 -1.512 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.416 -1.905 6.079 1.00 0.00 H new ATOM 894 N VAL A 61 -0.388 -3.943 2.106 1.00 0.00 N ATOM 895 CA VAL A 61 -1.153 -4.276 0.910 1.00 0.00 C ATOM 896 C VAL A 61 -2.477 -4.908 1.312 1.00 0.00 C ATOM 897 O VAL A 61 -2.677 -6.113 1.168 1.00 0.00 O ATOM 898 CB VAL A 61 -0.389 -5.239 -0.025 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.070 -4.555 -1.346 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.883 -5.750 0.636 1.00 0.00 C ATOM 0 H VAL A 61 0.496 -4.443 2.196 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.323 -3.349 0.362 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.030 -6.097 -0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.468 -5.247 -1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.997 -4.251 -1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.548 -3.676 -1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 61 1.401 -6.426 -0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.532 -4.908 0.875 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.628 -6.283 1.552 1.00 0.00 H new ATOM 910 N ALA A 62 -3.367 -4.077 1.841 1.00 0.00 N ATOM 911 CA ALA A 62 -4.673 -4.526 2.304 1.00 0.00 C ATOM 912 C ALA A 62 -4.622 -5.938 2.860 1.00 0.00 C ATOM 913 O ALA A 62 -4.564 -6.915 2.114 1.00 0.00 O ATOM 914 CB ALA A 62 -5.705 -4.452 1.199 1.00 0.00 C ATOM 0 H ALA A 62 -3.204 -3.077 1.961 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.966 -3.851 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -6.668 -4.794 1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.796 -3.422 0.854 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.395 -5.087 0.369 1.00 0.00 H new ATOM 920 N LYS A 63 -4.686 -6.038 4.177 1.00 0.00 N ATOM 921 CA LYS A 63 -4.688 -7.321 4.841 1.00 0.00 C ATOM 922 C LYS A 63 -5.852 -8.136 4.333 1.00 0.00 C ATOM 923 O LYS A 63 -5.738 -9.336 4.080 1.00 0.00 O ATOM 924 CB LYS A 63 -4.827 -7.126 6.340 1.00 0.00 C ATOM 925 CG LYS A 63 -4.450 -8.355 7.136 1.00 0.00 C ATOM 926 CD LYS A 63 -5.266 -8.477 8.414 1.00 0.00 C ATOM 927 CE LYS A 63 -4.663 -9.502 9.364 1.00 0.00 C ATOM 928 NZ LYS A 63 -5.010 -9.217 10.784 1.00 0.00 N ATOM 0 H LYS A 63 -4.737 -5.237 4.807 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.752 -7.839 4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.198 -6.292 6.652 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -5.857 -6.853 6.571 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.600 -9.244 6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.390 -8.315 7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.317 -7.507 8.908 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.288 -8.764 8.168 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.018 -10.497 9.097 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -3.579 -9.509 9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.580 -9.938 11.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.649 -8.278 11.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.043 -9.236 10.899 1.00 0.00 H new ATOM 942 N SER A 64 -6.974 -7.453 4.174 1.00 0.00 N ATOM 943 CA SER A 64 -8.179 -8.079 3.680 1.00 0.00 C ATOM 944 C SER A 64 -8.899 -7.138 2.725 1.00 0.00 C ATOM 945 O SER A 64 -9.308 -6.043 3.106 1.00 0.00 O ATOM 946 CB SER A 64 -9.100 -8.478 4.835 1.00 0.00 C ATOM 947 OG SER A 64 -8.395 -9.214 5.819 1.00 0.00 O ATOM 0 H SER A 64 -7.070 -6.459 4.383 1.00 0.00 H new ATOM 0 HA SER A 64 -7.903 -8.986 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.532 -7.584 5.285 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.928 -9.075 4.454 1.00 0.00 H new ATOM 0 HG SER A 64 -9.005 -9.456 6.547 1.00 0.00 H new ATOM 953 N TYR A 65 -9.028 -7.566 1.480 1.00 0.00 N ATOM 954 CA TYR A 65 -9.672 -6.762 0.450 1.00 0.00 C ATOM 955 C TYR A 65 -11.024 -7.306 0.074 1.00 0.00 C ATOM 956 O TYR A 65 -11.392 -8.424 0.435 1.00 0.00 O ATOM 957 CB TYR A 65 -8.822 -6.764 -0.806 1.00 0.00 C ATOM 958 CG TYR A 65 -8.243 -8.119 -1.130 1.00 0.00 C ATOM 959 CD1 TYR A 65 -9.076 -9.207 -1.351 1.00 0.00 C ATOM 960 CD2 TYR A 65 -6.870 -8.314 -1.212 1.00 0.00 C ATOM 961 CE1 TYR A 65 -8.559 -10.453 -1.644 1.00 0.00 C ATOM 962 CE2 TYR A 65 -6.344 -9.559 -1.505 1.00 0.00 C ATOM 963 CZ TYR A 65 -7.194 -10.624 -1.720 1.00 0.00 C ATOM 964 OH TYR A 65 -6.677 -11.865 -2.013 1.00 0.00 O ATOM 0 H TYR A 65 -8.693 -8.473 1.155 1.00 0.00 H new ATOM 0 HA TYR A 65 -9.786 -5.757 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -9.427 -6.424 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -8.009 -6.048 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -10.147 -9.077 -1.293 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.203 -7.481 -1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -9.221 -11.289 -1.813 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.274 -9.697 -1.565 1.00 0.00 H new ATOM 0 HH TYR A 65 -5.698 -11.816 -2.030 1.00 0.00 H new ATOM 974 N ASN A 66 -11.731 -6.524 -0.716 1.00 0.00 N ATOM 975 CA ASN A 66 -13.029 -6.950 -1.224 1.00 0.00 C ATOM 976 C ASN A 66 -13.170 -6.415 -2.627 1.00 0.00 C ATOM 977 O ASN A 66 -14.257 -6.148 -3.138 1.00 0.00 O ATOM 978 CB ASN A 66 -14.167 -6.504 -0.313 1.00 0.00 C ATOM 979 CG ASN A 66 -15.186 -7.599 -0.076 1.00 0.00 C ATOM 980 OD1 ASN A 66 -14.993 -8.472 0.770 1.00 0.00 O ATOM 981 ND2 ASN A 66 -16.280 -7.556 -0.827 1.00 0.00 N ATOM 0 H ASN A 66 -11.436 -5.596 -1.021 1.00 0.00 H new ATOM 0 HA ASN A 66 -13.088 -8.038 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -13.756 -6.181 0.644 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -14.664 -5.640 -0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -17.004 -8.266 -0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -16.397 -6.813 -1.516 1.00 0.00 H new ATOM 988 N ARG A 67 -11.999 -6.288 -3.213 1.00 0.00 N ATOM 989 CA ARG A 67 -11.792 -5.807 -4.570 1.00 0.00 C ATOM 990 C ARG A 67 -13.089 -5.633 -5.342 1.00 0.00 C ATOM 991 O ARG A 67 -13.969 -6.494 -5.329 1.00 0.00 O ATOM 992 CB ARG A 67 -10.870 -6.774 -5.301 1.00 0.00 C ATOM 993 CG ARG A 67 -11.182 -8.220 -4.987 1.00 0.00 C ATOM 994 CD ARG A 67 -10.923 -9.127 -6.178 1.00 0.00 C ATOM 995 NE ARG A 67 -9.720 -9.935 -5.994 1.00 0.00 N ATOM 996 CZ ARG A 67 -9.660 -11.244 -6.230 1.00 0.00 C ATOM 997 NH1 ARG A 67 -10.729 -11.898 -6.669 1.00 0.00 N ATOM 998 NH2 ARG A 67 -8.527 -11.902 -6.026 1.00 0.00 N ATOM 0 H ARG A 67 -11.127 -6.526 -2.741 1.00 0.00 H new ATOM 0 HA ARG A 67 -11.338 -4.818 -4.506 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -10.957 -6.612 -6.375 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.836 -6.561 -5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.575 -8.547 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -12.225 -8.309 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -11.781 -9.782 -6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -10.820 -8.523 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.875 -9.468 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -11.604 -11.398 -6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.676 -12.901 -6.848 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -7.702 -11.405 -5.689 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.480 -12.905 -6.206 1.00 0.00 H new ATOM 1012 N VAL A 68 -13.172 -4.509 -6.033 1.00 0.00 N ATOM 1013 CA VAL A 68 -14.329 -4.177 -6.850 1.00 0.00 C ATOM 1014 C VAL A 68 -13.893 -3.866 -8.270 1.00 0.00 C ATOM 1015 O VAL A 68 -14.302 -2.863 -8.855 1.00 0.00 O ATOM 1016 CB VAL A 68 -15.097 -2.964 -6.284 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -15.393 -3.158 -4.807 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -14.313 -1.675 -6.504 1.00 0.00 C ATOM 0 H VAL A 68 -12.439 -3.800 -6.044 1.00 0.00 H new ATOM 0 HA VAL A 68 -14.992 -5.042 -6.842 1.00 0.00 H new ATOM 0 HB VAL A 68 -16.044 -2.885 -6.819 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -15.935 -2.292 -4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -16.000 -4.053 -4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -14.457 -3.269 -4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -14.874 -0.834 -6.097 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -13.349 -1.745 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -14.155 -1.523 -7.572 1.00 0.00 H new ATOM 1028 N THR A 69 -13.044 -4.732 -8.806 1.00 0.00 N ATOM 1029 CA THR A 69 -12.512 -4.565 -10.153 1.00 0.00 C ATOM 1030 C THR A 69 -13.318 -3.550 -10.952 1.00 0.00 C ATOM 1031 O THR A 69 -14.509 -3.736 -11.206 1.00 0.00 O ATOM 1032 CB THR A 69 -12.480 -5.891 -10.901 1.00 0.00 C ATOM 1033 OG1 THR A 69 -11.600 -6.806 -10.271 1.00 0.00 O ATOM 1034 CG2 THR A 69 -12.038 -5.733 -12.338 1.00 0.00 C ATOM 0 H THR A 69 -12.706 -5.565 -8.324 1.00 0.00 H new ATOM 0 HA THR A 69 -11.493 -4.193 -10.046 1.00 0.00 H new ATOM 0 HB THR A 69 -13.502 -6.269 -10.884 1.00 0.00 H new ATOM 0 HG1 THR A 69 -11.596 -7.651 -10.767 1.00 0.00 H new ATOM 0 HG21 THR A 69 -12.032 -6.708 -12.826 1.00 0.00 H new ATOM 0 HG22 THR A 69 -12.728 -5.070 -12.860 1.00 0.00 H new ATOM 0 HG23 THR A 69 -11.035 -5.308 -12.365 1.00 0.00 H new ATOM 1042 N VAL A 70 -12.650 -2.477 -11.337 1.00 0.00 N ATOM 1043 CA VAL A 70 -13.276 -1.413 -12.105 1.00 0.00 C ATOM 1044 C VAL A 70 -12.438 -1.044 -13.319 1.00 0.00 C ATOM 1045 O VAL A 70 -11.448 -1.705 -13.637 1.00 0.00 O ATOM 1046 CB VAL A 70 -13.490 -0.146 -11.256 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -14.939 0.305 -11.333 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -13.071 -0.379 -9.811 1.00 0.00 C ATOM 0 H VAL A 70 -11.664 -2.318 -11.128 1.00 0.00 H new ATOM 0 HA VAL A 70 -14.244 -1.796 -12.428 1.00 0.00 H new ATOM 0 HB VAL A 70 -12.861 0.646 -11.661 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -15.074 1.201 -10.728 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -15.197 0.525 -12.369 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -15.587 -0.487 -10.958 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -13.233 0.532 -9.234 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -13.665 -1.188 -9.386 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -12.015 -0.647 -9.777 1.00 0.00 H new ATOM 1058 N MET A 71 -12.850 0.020 -13.990 1.00 0.00 N ATOM 1059 CA MET A 71 -12.155 0.504 -15.175 1.00 0.00 C ATOM 1060 C MET A 71 -11.816 -0.643 -16.118 1.00 0.00 C ATOM 1061 O MET A 71 -12.640 -1.525 -16.362 1.00 0.00 O ATOM 1062 CB MET A 71 -10.876 1.247 -14.784 1.00 0.00 C ATOM 1063 CG MET A 71 -10.925 1.865 -13.403 1.00 0.00 C ATOM 1064 SD MET A 71 -11.395 3.609 -13.423 1.00 0.00 S ATOM 1065 CE MET A 71 -12.061 3.779 -15.078 1.00 0.00 C ATOM 0 H MET A 71 -13.669 0.570 -13.732 1.00 0.00 H new ATOM 0 HA MET A 71 -12.823 1.193 -15.692 1.00 0.00 H new ATOM 0 HB2 MET A 71 -10.036 0.554 -14.832 1.00 0.00 H new ATOM 0 HB3 MET A 71 -10.685 2.032 -15.516 1.00 0.00 H new ATOM 0 HG2 MET A 71 -11.634 1.311 -12.789 1.00 0.00 H new ATOM 0 HG3 MET A 71 -9.948 1.764 -12.931 1.00 0.00 H new ATOM 0 HE1 MET A 71 -12.535 4.755 -15.181 1.00 0.00 H new ATOM 0 HE2 MET A 71 -11.255 3.689 -15.806 1.00 0.00 H new ATOM 0 HE3 MET A 71 -12.799 2.997 -15.255 1.00 0.00 H new ATOM 1075 N GLY A 72 -10.598 -0.622 -16.650 1.00 0.00 N ATOM 1076 CA GLY A 72 -10.171 -1.659 -17.563 1.00 0.00 C ATOM 1077 C GLY A 72 -9.765 -2.943 -16.863 1.00 0.00 C ATOM 1078 O GLY A 72 -8.905 -3.675 -17.351 1.00 0.00 O ATOM 0 H GLY A 72 -9.900 0.098 -16.463 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -10.979 -1.874 -18.262 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -9.330 -1.292 -18.151 1.00 0.00 H new ATOM 1082 N GLY A 73 -10.387 -3.223 -15.722 1.00 0.00 N ATOM 1083 CA GLY A 73 -10.069 -4.433 -14.986 1.00 0.00 C ATOM 1084 C GLY A 73 -9.178 -4.171 -13.787 1.00 0.00 C ATOM 1085 O GLY A 73 -8.273 -4.955 -13.496 1.00 0.00 O ATOM 0 H GLY A 73 -11.103 -2.636 -15.295 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -10.994 -4.903 -14.651 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.575 -5.140 -15.653 1.00 0.00 H new ATOM 1089 N PHE A 74 -9.432 -3.068 -13.092 1.00 0.00 N ATOM 1090 CA PHE A 74 -8.645 -2.705 -11.918 1.00 0.00 C ATOM 1091 C PHE A 74 -8.942 -3.632 -10.750 1.00 0.00 C ATOM 1092 O PHE A 74 -9.658 -4.623 -10.889 1.00 0.00 O ATOM 1093 CB PHE A 74 -8.929 -1.260 -11.509 1.00 0.00 C ATOM 1094 CG PHE A 74 -8.050 -0.249 -12.189 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -7.235 -0.616 -13.248 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -8.041 1.071 -11.768 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -6.426 0.315 -13.873 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -7.235 2.006 -12.388 1.00 0.00 C ATOM 1099 CZ PHE A 74 -6.427 1.628 -13.442 1.00 0.00 C ATOM 0 H PHE A 74 -10.176 -2.409 -13.321 1.00 0.00 H new ATOM 0 HA PHE A 74 -7.592 -2.804 -12.183 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -9.971 -1.028 -11.731 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -8.805 -1.167 -10.430 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -7.232 -1.641 -13.589 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -8.672 1.373 -10.945 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -5.794 0.017 -14.697 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -7.237 3.031 -12.049 1.00 0.00 H new ATOM 0 HZ PHE A 74 -5.797 2.357 -13.929 1.00 0.00 H new ATOM 1109 N LYS A 75 -8.380 -3.297 -9.597 1.00 0.00 N ATOM 1110 CA LYS A 75 -8.575 -4.091 -8.391 1.00 0.00 C ATOM 1111 C LYS A 75 -8.164 -3.309 -7.147 1.00 0.00 C ATOM 1112 O LYS A 75 -7.008 -3.360 -6.726 1.00 0.00 O ATOM 1113 CB LYS A 75 -7.764 -5.383 -8.473 1.00 0.00 C ATOM 1114 CG LYS A 75 -8.569 -6.582 -8.940 1.00 0.00 C ATOM 1115 CD LYS A 75 -8.444 -7.749 -7.970 1.00 0.00 C ATOM 1116 CE LYS A 75 -6.990 -8.065 -7.654 1.00 0.00 C ATOM 1117 NZ LYS A 75 -6.209 -8.390 -8.881 1.00 0.00 N ATOM 0 H LYS A 75 -7.784 -2.479 -9.471 1.00 0.00 H new ATOM 0 HA LYS A 75 -9.636 -4.331 -8.316 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -6.926 -5.232 -9.153 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -7.343 -5.600 -7.491 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -9.617 -6.301 -9.040 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -8.226 -6.890 -9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -8.974 -7.513 -7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -8.923 -8.630 -8.397 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -6.535 -7.212 -7.150 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -6.944 -8.906 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -5.264 -8.730 -8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -6.702 -9.130 -9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -6.116 -7.537 -9.469 1.00 0.00 H new ATOM 1131 N VAL A 76 -9.116 -2.598 -6.553 1.00 0.00 N ATOM 1132 CA VAL A 76 -8.844 -1.822 -5.347 1.00 0.00 C ATOM 1133 C VAL A 76 -8.920 -2.689 -4.144 1.00 0.00 C ATOM 1134 O VAL A 76 -8.894 -2.207 -3.011 1.00 0.00 O ATOM 1135 CB VAL A 76 -9.876 -0.704 -5.147 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -9.792 0.299 -6.285 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -11.250 -1.359 -5.087 1.00 0.00 C ATOM 0 H VAL A 76 -10.079 -2.542 -6.884 1.00 0.00 H new ATOM 0 HA VAL A 76 -7.848 -1.398 -5.472 1.00 0.00 H new ATOM 0 HB VAL A 76 -9.685 -0.157 -4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -10.529 1.087 -6.131 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -8.794 0.736 -6.312 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -9.992 -0.206 -7.230 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -12.012 -0.593 -4.945 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -11.440 -1.892 -6.019 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -11.282 -2.062 -4.254 1.00 0.00 H new ATOM 1147 N GLU A 77 -9.045 -3.963 -4.396 1.00 0.00 N ATOM 1148 CA GLU A 77 -9.174 -4.912 -3.310 1.00 0.00 C ATOM 1149 C GLU A 77 -9.865 -4.161 -2.187 1.00 0.00 C ATOM 1150 O GLU A 77 -9.472 -4.234 -1.028 1.00 0.00 O ATOM 1151 CB GLU A 77 -7.785 -5.410 -2.898 1.00 0.00 C ATOM 1152 CG GLU A 77 -6.661 -4.820 -3.729 1.00 0.00 C ATOM 1153 CD GLU A 77 -6.499 -5.513 -5.068 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -7.431 -6.234 -5.480 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -5.438 -5.335 -5.703 1.00 0.00 O ATOM 0 H GLU A 77 -9.061 -4.371 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 77 -9.752 -5.794 -3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -7.617 -5.167 -1.849 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -7.757 -6.496 -2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -6.854 -3.760 -3.894 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -5.727 -4.891 -3.172 1.00 0.00 H new ATOM 1162 N ASN A 78 -10.867 -3.370 -2.617 1.00 0.00 N ATOM 1163 CA ASN A 78 -11.625 -2.465 -1.753 1.00 0.00 C ATOM 1164 C ASN A 78 -11.259 -2.762 -0.331 1.00 0.00 C ATOM 1165 O ASN A 78 -12.065 -3.183 0.500 1.00 0.00 O ATOM 1166 CB ASN A 78 -13.129 -2.529 -1.998 1.00 0.00 C ATOM 1167 CG ASN A 78 -13.724 -3.840 -1.604 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -13.115 -4.597 -0.861 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -14.930 -4.103 -2.093 1.00 0.00 N ATOM 0 H ASN A 78 -11.172 -3.347 -3.590 1.00 0.00 H new ATOM 0 HA ASN A 78 -11.357 -1.435 -1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.618 -1.731 -1.439 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -13.329 -2.347 -3.054 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.398 -4.977 -1.853 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.388 -3.431 -2.709 1.00 0.00 H new ATOM 1176 N HIS A 79 -9.981 -2.580 -0.116 1.00 0.00 N ATOM 1177 CA HIS A 79 -9.336 -2.848 1.134 1.00 0.00 C ATOM 1178 C HIS A 79 -10.259 -2.792 2.320 1.00 0.00 C ATOM 1179 O HIS A 79 -10.795 -1.747 2.690 1.00 0.00 O ATOM 1180 CB HIS A 79 -8.150 -1.920 1.320 1.00 0.00 C ATOM 1181 CG HIS A 79 -7.171 -2.074 0.220 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -6.037 -1.322 0.072 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -7.202 -2.930 -0.819 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -5.418 -1.734 -1.043 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -6.086 -2.715 -1.623 1.00 0.00 N ATOM 0 H HIS A 79 -9.345 -2.230 -0.832 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.987 -3.880 1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -8.496 -0.887 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.666 -2.131 2.273 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -5.720 -0.581 0.698 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -7.971 -3.667 -1.000 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -4.494 -1.319 -1.418 1.00 0.00 H new ATOM 1193 N THR A 80 -10.387 -3.947 2.926 1.00 0.00 N ATOM 1194 CA THR A 80 -11.191 -4.114 4.118 1.00 0.00 C ATOM 1195 C THR A 80 -10.268 -4.102 5.328 1.00 0.00 C ATOM 1196 O THR A 80 -10.699 -3.889 6.462 1.00 0.00 O ATOM 1197 CB THR A 80 -11.979 -5.418 4.038 1.00 0.00 C ATOM 1198 OG1 THR A 80 -11.334 -6.445 4.772 1.00 0.00 O ATOM 1199 CG2 THR A 80 -12.161 -5.902 2.614 1.00 0.00 C ATOM 0 H THR A 80 -9.935 -4.804 2.607 1.00 0.00 H new ATOM 0 HA THR A 80 -11.910 -3.300 4.208 1.00 0.00 H new ATOM 0 HB THR A 80 -12.959 -5.200 4.463 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.857 -7.271 4.708 1.00 0.00 H new ATOM 0 HG21 THR A 80 -12.728 -6.833 2.616 1.00 0.00 H new ATOM 0 HG22 THR A 80 -12.701 -5.149 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 80 -11.185 -6.073 2.160 1.00 0.00 H new ATOM 1207 N ALA A 81 -8.979 -4.318 5.059 1.00 0.00 N ATOM 1208 CA ALA A 81 -7.960 -4.320 6.091 1.00 0.00 C ATOM 1209 C ALA A 81 -6.593 -4.064 5.468 1.00 0.00 C ATOM 1210 O ALA A 81 -6.228 -4.713 4.494 1.00 0.00 O ATOM 1211 CB ALA A 81 -7.964 -5.647 6.836 1.00 0.00 C ATOM 0 H ALA A 81 -8.621 -4.495 4.121 1.00 0.00 H new ATOM 0 HA ALA A 81 -8.177 -3.525 6.805 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -7.194 -5.634 7.607 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -8.939 -5.801 7.299 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -7.762 -6.458 6.136 1.00 0.00 H new ATOM 1217 N CYS A 82 -5.842 -3.123 6.030 1.00 0.00 N ATOM 1218 CA CYS A 82 -4.508 -2.803 5.525 1.00 0.00 C ATOM 1219 C CYS A 82 -3.507 -2.826 6.676 1.00 0.00 C ATOM 1220 O CYS A 82 -3.629 -2.058 7.629 1.00 0.00 O ATOM 1221 CB CYS A 82 -4.484 -1.433 4.854 1.00 0.00 C ATOM 1222 SG CYS A 82 -4.497 -1.496 3.032 1.00 0.00 S ATOM 0 H CYS A 82 -6.132 -2.568 6.835 1.00 0.00 H new ATOM 0 HA CYS A 82 -4.237 -3.552 4.781 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -5.346 -0.859 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -3.594 -0.895 5.182 1.00 0.00 H new ATOM 1227 N HIS A 83 -2.535 -3.727 6.600 1.00 0.00 N ATOM 1228 CA HIS A 83 -1.540 -3.857 7.665 1.00 0.00 C ATOM 1229 C HIS A 83 -0.123 -4.003 7.122 1.00 0.00 C ATOM 1230 O HIS A 83 0.162 -4.901 6.330 1.00 0.00 O ATOM 1231 CB HIS A 83 -1.876 -5.050 8.560 1.00 0.00 C ATOM 1232 CG HIS A 83 -3.322 -5.109 8.924 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.774 -5.361 10.200 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -4.420 -4.929 8.164 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -5.095 -5.334 10.207 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -5.514 -5.072 8.982 1.00 0.00 N ATOM 0 H HIS A 83 -2.412 -4.374 5.821 1.00 0.00 H new ATOM 0 HA HIS A 83 -1.575 -2.937 8.248 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -1.596 -5.972 8.050 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.279 -4.996 9.470 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -3.183 -5.540 11.011 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.437 -4.712 7.106 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -5.725 -5.498 11.068 1.00 0.00 H new ATOM 1245 N CYS A 84 0.766 -3.120 7.572 1.00 0.00 N ATOM 1246 CA CYS A 84 2.162 -3.148 7.150 1.00 0.00 C ATOM 1247 C CYS A 84 2.804 -4.486 7.495 1.00 0.00 C ATOM 1248 O CYS A 84 3.086 -4.769 8.660 1.00 0.00 O ATOM 1249 CB CYS A 84 2.944 -2.013 7.814 1.00 0.00 C ATOM 1250 SG CYS A 84 1.985 -0.481 8.045 1.00 0.00 S ATOM 0 H CYS A 84 0.542 -2.374 8.231 1.00 0.00 H new ATOM 0 HA CYS A 84 2.190 -3.015 6.069 1.00 0.00 H new ATOM 0 HB2 CYS A 84 3.303 -2.354 8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 84 3.823 -1.790 7.209 1.00 0.00 H new ATOM 0 HG CYS A 84 1.286 -0.241 6.976 1.00 0.00 H new