USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 -107:sc= -0.201! USER MOD Single : A 13 GLN : amide:sc= -4.42! C(o=-4.4!,f=-6.6!) USER MOD Single : A 15 ASN : amide:sc= -15.9! C(o=-16!,f=-20!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.232 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 29 MET CE :methyl -164:sc= -0.143 (180deg=-0.632) 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= -0.779 K(o=-0.78,f=-2.3!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -149:sc= -1.36 (180deg=-4.22!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -7.66! C(o=-7.7!,f=-11!) USER MOD Single : A 79 HIS : no HE2:sc= -16.8! C(o=-17!,f=-20!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -3.99! USER MOD Single : A 83 HIS :FLIP no HE2:sc= -1.35 F(o=-3.8!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.104 -2.016 -1.166 1.00 0.00 N ATOM 134 CA THR A 11 1.140 -2.387 -0.506 1.00 0.00 C ATOM 135 C THR A 11 2.324 -1.778 -1.229 1.00 0.00 C ATOM 136 O THR A 11 2.159 -0.911 -2.083 1.00 0.00 O ATOM 137 CB THR A 11 1.294 -3.905 -0.457 1.00 0.00 C ATOM 138 OG1 THR A 11 2.568 -4.264 0.051 1.00 0.00 O ATOM 139 CG2 THR A 11 1.138 -4.562 -1.811 1.00 0.00 C ATOM 0 HA THR A 11 1.108 -2.004 0.514 1.00 0.00 H new ATOM 0 HB THR A 11 0.496 -4.258 0.196 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.128 -4.603 -0.679 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.258 -5.640 -1.708 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.147 -4.344 -2.209 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.896 -4.176 -2.492 1.00 0.00 H new ATOM 147 N LEU A 12 3.516 -2.238 -0.885 1.00 0.00 N ATOM 148 CA LEU A 12 4.731 -1.735 -1.505 1.00 0.00 C ATOM 149 C LEU A 12 5.192 -2.637 -2.625 1.00 0.00 C ATOM 150 O LEU A 12 5.160 -3.863 -2.507 1.00 0.00 O ATOM 151 CB LEU A 12 5.844 -1.607 -0.476 1.00 0.00 C ATOM 152 CG LEU A 12 5.700 -0.434 0.481 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.274 -0.343 0.993 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.686 -0.584 1.625 1.00 0.00 C ATOM 0 H LEU A 12 3.668 -2.959 -0.180 1.00 0.00 H new ATOM 0 HA LEU A 12 4.501 -0.753 -1.918 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.889 -2.528 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.795 -1.514 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 12 5.923 0.493 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.186 0.501 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.594 -0.202 0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.016 -1.263 1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.580 0.258 2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.485 -1.513 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.702 -0.605 1.230 1.00 0.00 H new ATOM 166 N GLN A 13 5.641 -2.026 -3.706 1.00 0.00 N ATOM 167 CA GLN A 13 6.127 -2.787 -4.834 1.00 0.00 C ATOM 168 C GLN A 13 7.615 -2.619 -4.989 1.00 0.00 C ATOM 169 O GLN A 13 8.114 -2.225 -6.042 1.00 0.00 O ATOM 170 CB GLN A 13 5.423 -2.390 -6.104 1.00 0.00 C ATOM 171 CG GLN A 13 4.161 -3.197 -6.356 1.00 0.00 C ATOM 172 CD GLN A 13 3.623 -3.049 -7.765 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.212 -2.362 -8.602 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.496 -3.698 -8.031 1.00 0.00 N ATOM 0 H GLN A 13 5.678 -1.013 -3.823 1.00 0.00 H new ATOM 0 HA GLN A 13 5.912 -3.838 -4.641 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.168 -1.331 -6.057 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.104 -2.517 -6.946 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.367 -4.250 -6.163 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.393 -2.887 -5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.045 -4.255 -7.305 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.082 -3.640 -8.961 1.00 0.00 H new ATOM 183 N GLU A 14 8.295 -2.920 -3.906 1.00 0.00 N ATOM 184 CA GLU A 14 9.748 -2.824 -3.819 1.00 0.00 C ATOM 185 C GLU A 14 10.345 -2.345 -5.120 1.00 0.00 C ATOM 186 O GLU A 14 10.150 -2.936 -6.180 1.00 0.00 O ATOM 187 CB GLU A 14 10.378 -4.152 -3.433 1.00 0.00 C ATOM 188 CG GLU A 14 11.899 -4.117 -3.427 1.00 0.00 C ATOM 189 CD GLU A 14 12.512 -5.492 -3.613 1.00 0.00 C ATOM 190 OE1 GLU A 14 12.355 -6.338 -2.709 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.151 -5.721 -4.662 1.00 0.00 O ATOM 0 H GLU A 14 7.855 -3.244 -3.045 1.00 0.00 H new ATOM 0 HA GLU A 14 9.966 -2.096 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.024 -4.440 -2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.042 -4.921 -4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.247 -3.457 -4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.246 -3.692 -2.485 1.00 0.00 H new ATOM 198 N ASN A 15 11.062 -1.260 -5.010 1.00 0.00 N ATOM 199 CA ASN A 15 11.700 -0.632 -6.143 1.00 0.00 C ATOM 200 C ASN A 15 12.752 -1.517 -6.788 1.00 0.00 C ATOM 201 O ASN A 15 13.877 -1.617 -6.300 1.00 0.00 O ATOM 202 CB ASN A 15 12.320 0.688 -5.733 1.00 0.00 C ATOM 203 CG ASN A 15 11.907 1.806 -6.659 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.551 2.059 -7.676 1.00 0.00 O ATOM 205 ND2 ASN A 15 10.825 2.479 -6.311 1.00 0.00 N ATOM 0 H ASN A 15 11.223 -0.780 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 15 10.922 -0.459 -6.886 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.021 0.930 -4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.406 0.596 -5.734 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.491 3.245 -6.896 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.323 2.232 -5.458 1.00 0.00 H new ATOM 212 N PRO A 16 12.416 -2.136 -7.930 1.00 0.00 N ATOM 213 CA PRO A 16 13.349 -2.967 -8.676 1.00 0.00 C ATOM 214 C PRO A 16 14.318 -2.080 -9.436 1.00 0.00 C ATOM 215 O PRO A 16 15.147 -2.543 -10.220 1.00 0.00 O ATOM 216 CB PRO A 16 12.456 -3.758 -9.646 1.00 0.00 C ATOM 217 CG PRO A 16 11.046 -3.356 -9.332 1.00 0.00 C ATOM 218 CD PRO A 16 11.127 -2.037 -8.616 1.00 0.00 C ATOM 0 HA PRO A 16 13.946 -3.623 -8.043 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.706 -3.528 -10.682 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.594 -4.831 -9.516 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.456 -3.267 -10.244 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.558 -4.106 -8.709 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.098 -1.196 -9.308 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.302 -1.903 -7.916 1.00 0.00 H new ATOM 226 N PHE A 17 14.178 -0.788 -9.177 1.00 0.00 N ATOM 227 CA PHE A 17 14.991 0.242 -9.794 1.00 0.00 C ATOM 228 C PHE A 17 16.143 0.630 -8.881 1.00 0.00 C ATOM 229 O PHE A 17 17.314 0.467 -9.222 1.00 0.00 O ATOM 230 CB PHE A 17 14.120 1.469 -10.059 1.00 0.00 C ATOM 231 CG PHE A 17 14.693 2.397 -11.083 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.930 2.143 -11.647 1.00 0.00 C ATOM 233 CD2 PHE A 17 13.993 3.522 -11.480 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.461 2.995 -12.596 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.517 4.380 -12.428 1.00 0.00 C ATOM 236 CZ PHE A 17 15.754 4.115 -12.988 1.00 0.00 C ATOM 0 H PHE A 17 13.486 -0.424 -8.523 1.00 0.00 H new ATOM 0 HA PHE A 17 15.400 -0.140 -10.729 1.00 0.00 H new ATOM 0 HB2 PHE A 17 13.134 1.141 -10.389 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.979 2.013 -9.125 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.487 1.269 -11.342 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.027 3.732 -11.045 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.427 2.786 -13.031 1.00 0.00 H new ATOM 0 HE2 PHE A 17 13.962 5.256 -12.731 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.166 4.783 -13.730 1.00 0.00 H new ATOM 246 N PHE A 18 15.788 1.152 -7.714 1.00 0.00 N ATOM 247 CA PHE A 18 16.767 1.582 -6.729 1.00 0.00 C ATOM 248 C PHE A 18 17.345 0.387 -5.981 1.00 0.00 C ATOM 249 O PHE A 18 18.262 0.534 -5.172 1.00 0.00 O ATOM 250 CB PHE A 18 16.118 2.561 -5.752 1.00 0.00 C ATOM 251 CG PHE A 18 15.161 3.504 -6.424 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.596 4.338 -7.435 1.00 0.00 C ATOM 253 CD2 PHE A 18 13.830 3.553 -6.049 1.00 0.00 C ATOM 254 CE1 PHE A 18 14.722 5.206 -8.065 1.00 0.00 C ATOM 255 CE2 PHE A 18 12.951 4.417 -6.674 1.00 0.00 C ATOM 256 CZ PHE A 18 13.399 5.244 -7.682 1.00 0.00 C ATOM 0 H PHE A 18 14.819 1.288 -7.426 1.00 0.00 H new ATOM 0 HA PHE A 18 17.586 2.083 -7.245 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.588 2.001 -4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.896 3.136 -5.250 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.632 4.312 -7.738 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.474 2.909 -5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.076 5.852 -8.855 1.00 0.00 H new ATOM 0 HE2 PHE A 18 11.914 4.444 -6.373 1.00 0.00 H new ATOM 0 HZ PHE A 18 12.714 5.921 -8.171 1.00 0.00 H new ATOM 266 N SER A 19 16.811 -0.796 -6.262 1.00 0.00 N ATOM 267 CA SER A 19 17.287 -2.012 -5.620 1.00 0.00 C ATOM 268 C SER A 19 18.799 -2.125 -5.767 1.00 0.00 C ATOM 269 O SER A 19 19.299 -2.670 -6.749 1.00 0.00 O ATOM 270 CB SER A 19 16.606 -3.240 -6.226 1.00 0.00 C ATOM 271 OG SER A 19 16.233 -4.165 -5.220 1.00 0.00 O ATOM 0 H SER A 19 16.051 -0.937 -6.928 1.00 0.00 H new ATOM 0 HA SER A 19 17.037 -1.965 -4.560 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.723 -2.931 -6.786 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.280 -3.721 -6.935 1.00 0.00 H new ATOM 0 HG SER A 19 15.798 -4.940 -5.633 1.00 0.00 H new ATOM 277 N GLN A 20 19.520 -1.600 -4.786 1.00 0.00 N ATOM 278 CA GLN A 20 20.973 -1.636 -4.808 1.00 0.00 C ATOM 279 C GLN A 20 21.484 -2.833 -4.024 1.00 0.00 C ATOM 280 O GLN A 20 20.753 -3.418 -3.227 1.00 0.00 O ATOM 281 CB GLN A 20 21.541 -0.343 -4.220 1.00 0.00 C ATOM 282 CG GLN A 20 21.229 0.890 -5.051 1.00 0.00 C ATOM 283 CD GLN A 20 22.452 1.752 -5.294 1.00 0.00 C ATOM 284 OE1 GLN A 20 23.030 1.741 -6.381 1.00 0.00 O ATOM 285 NE2 GLN A 20 22.852 2.508 -4.278 1.00 0.00 N ATOM 0 H GLN A 20 19.121 -1.144 -3.965 1.00 0.00 H new ATOM 0 HA GLN A 20 21.303 -1.729 -5.843 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.142 -0.204 -3.215 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.622 -0.442 -4.123 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.810 0.582 -6.009 1.00 0.00 H new ATOM 0 HG3 GLN A 20 20.466 1.482 -4.545 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.343 2.486 -3.394 1.00 0.00 H new ATOM 0 HE22 GLN A 20 23.668 3.111 -4.381 1.00 0.00 H new ATOM 294 N PRO A 21 22.752 -3.211 -4.241 1.00 0.00 N ATOM 295 CA PRO A 21 23.371 -4.345 -3.549 1.00 0.00 C ATOM 296 C PRO A 21 23.271 -4.207 -2.035 1.00 0.00 C ATOM 297 O PRO A 21 24.284 -4.100 -1.342 1.00 0.00 O ATOM 298 CB PRO A 21 24.839 -4.295 -4.000 1.00 0.00 C ATOM 299 CG PRO A 21 25.021 -2.946 -4.614 1.00 0.00 C ATOM 300 CD PRO A 21 23.683 -2.566 -5.174 1.00 0.00 C ATOM 0 HA PRO A 21 22.880 -5.288 -3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 21 25.514 -4.437 -3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 21 25.056 -5.086 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.354 -2.221 -3.872 1.00 0.00 H new ATOM 0 HG3 PRO A 21 25.779 -2.972 -5.397 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.547 -1.485 -5.201 1.00 0.00 H new ATOM 0 HD3 PRO A 21 23.552 -2.929 -6.193 1.00 0.00 H new ATOM 308 N GLY A 22 22.042 -4.209 -1.528 1.00 0.00 N ATOM 309 CA GLY A 22 21.828 -4.082 -0.101 1.00 0.00 C ATOM 310 C GLY A 22 20.597 -3.265 0.247 1.00 0.00 C ATOM 311 O GLY A 22 20.313 -3.051 1.426 1.00 0.00 O ATOM 0 H GLY A 22 21.190 -4.297 -2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.732 -5.076 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.704 -3.618 0.352 1.00 0.00 H new ATOM 315 N ALA A 23 19.864 -2.792 -0.763 1.00 0.00 N ATOM 316 CA ALA A 23 18.674 -1.992 -0.501 1.00 0.00 C ATOM 317 C ALA A 23 17.667 -2.046 -1.636 1.00 0.00 C ATOM 318 O ALA A 23 17.869 -1.491 -2.716 1.00 0.00 O ATOM 319 CB ALA A 23 19.072 -0.559 -0.202 1.00 0.00 C ATOM 0 H ALA A 23 20.070 -2.947 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 23 18.179 -2.422 0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.178 0.034 -0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.720 -0.537 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.604 -0.143 -1.058 1.00 0.00 H new ATOM 325 N PRO A 24 16.560 -2.738 -1.367 1.00 0.00 N ATOM 326 CA PRO A 24 15.460 -2.933 -2.291 1.00 0.00 C ATOM 327 C PRO A 24 14.299 -1.973 -2.044 1.00 0.00 C ATOM 328 O PRO A 24 13.289 -2.334 -1.442 1.00 0.00 O ATOM 329 CB PRO A 24 15.059 -4.362 -1.956 1.00 0.00 C ATOM 330 CG PRO A 24 15.346 -4.517 -0.491 1.00 0.00 C ATOM 331 CD PRO A 24 16.299 -3.420 -0.103 1.00 0.00 C ATOM 0 HA PRO A 24 15.731 -2.754 -3.331 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.005 -4.536 -2.171 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.628 -5.080 -2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.426 -4.450 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.782 -5.495 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.859 -2.747 0.634 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.214 -3.819 0.335 1.00 0.00 H new ATOM 339 N ILE A 25 14.475 -0.749 -2.510 1.00 0.00 N ATOM 340 CA ILE A 25 13.494 0.308 -2.366 1.00 0.00 C ATOM 341 C ILE A 25 12.066 -0.124 -2.650 1.00 0.00 C ATOM 342 O ILE A 25 11.790 -1.307 -2.836 1.00 0.00 O ATOM 343 CB ILE A 25 13.897 1.476 -3.265 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.162 2.075 -2.697 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.805 2.519 -3.306 1.00 0.00 C ATOM 346 CD1 ILE A 25 15.137 2.066 -1.188 1.00 0.00 C ATOM 0 H ILE A 25 15.317 -0.459 -3.007 1.00 0.00 H new ATOM 0 HA ILE A 25 13.494 0.607 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 25 14.059 1.125 -4.284 1.00 0.00 H new ATOM 0 HG12 ILE A 25 16.026 1.513 -3.053 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.277 3.098 -3.056 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.112 3.342 -3.951 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.890 2.073 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.624 2.896 -2.299 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.060 2.503 -0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.286 2.649 -0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.047 1.040 -0.832 1.00 0.00 H new ATOM 358 N LEU A 26 11.148 0.848 -2.601 1.00 0.00 N ATOM 359 CA LEU A 26 9.733 0.589 -2.770 1.00 0.00 C ATOM 360 C LEU A 26 8.969 1.758 -3.331 1.00 0.00 C ATOM 361 O LEU A 26 9.529 2.723 -3.847 1.00 0.00 O ATOM 362 CB LEU A 26 9.179 0.292 -1.407 1.00 0.00 C ATOM 363 CG LEU A 26 10.272 0.129 -0.383 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.777 0.459 1.004 1.00 0.00 C ATOM 365 CD2 LEU A 26 10.856 -1.271 -0.429 1.00 0.00 C ATOM 0 H LEU A 26 11.375 1.830 -2.443 1.00 0.00 H new ATOM 0 HA LEU A 26 9.624 -0.233 -3.477 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.512 1.098 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.581 -0.618 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 26 11.065 0.835 -0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.589 0.332 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.429 1.492 1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.955 -0.208 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.643 -1.362 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.072 -1.999 -0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.273 -1.459 -1.418 1.00 0.00 H new ATOM 377 N GLN A 27 7.665 1.636 -3.187 1.00 0.00 N ATOM 378 CA GLN A 27 6.729 2.663 -3.636 1.00 0.00 C ATOM 379 C GLN A 27 5.303 2.125 -3.675 1.00 0.00 C ATOM 380 O GLN A 27 4.787 1.780 -4.738 1.00 0.00 O ATOM 381 CB GLN A 27 7.128 3.197 -5.011 1.00 0.00 C ATOM 382 CG GLN A 27 6.718 4.642 -5.241 1.00 0.00 C ATOM 383 CD GLN A 27 5.630 4.780 -6.286 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.508 4.311 -6.096 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.957 5.429 -7.398 1.00 0.00 N ATOM 0 H GLN A 27 7.219 0.826 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 27 6.768 3.483 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.209 3.111 -5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.675 2.572 -5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.370 5.071 -4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.590 5.218 -5.551 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.900 5.801 -7.513 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.265 5.555 -8.137 1.00 0.00 H new ATOM 394 N CYS A 28 4.683 2.059 -2.500 1.00 0.00 N ATOM 395 CA CYS A 28 3.315 1.565 -2.356 1.00 0.00 C ATOM 396 C CYS A 28 2.618 1.464 -3.709 1.00 0.00 C ATOM 397 O CYS A 28 2.370 2.476 -4.363 1.00 0.00 O ATOM 398 CB CYS A 28 2.500 2.471 -1.427 1.00 0.00 C ATOM 399 SG CYS A 28 1.499 1.566 -0.198 1.00 0.00 S ATOM 0 H CYS A 28 5.114 2.346 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 28 3.376 0.569 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.180 3.143 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.840 3.093 -2.031 1.00 0.00 H new ATOM 404 N MET A 29 2.303 0.242 -4.125 1.00 0.00 N ATOM 405 CA MET A 29 1.637 0.031 -5.405 1.00 0.00 C ATOM 406 C MET A 29 0.374 -0.806 -5.239 1.00 0.00 C ATOM 407 O MET A 29 0.418 -1.920 -4.715 1.00 0.00 O ATOM 408 CB MET A 29 2.585 -0.647 -6.391 1.00 0.00 C ATOM 409 CG MET A 29 3.183 0.304 -7.415 1.00 0.00 C ATOM 410 SD MET A 29 1.930 1.209 -8.342 1.00 0.00 S ATOM 411 CE MET A 29 0.903 -0.138 -8.922 1.00 0.00 C ATOM 0 H MET A 29 2.496 -0.611 -3.600 1.00 0.00 H new ATOM 0 HA MET A 29 1.351 1.007 -5.797 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.393 -1.124 -5.836 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.047 -1.438 -6.913 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.836 1.014 -6.907 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.805 -0.261 -8.109 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.262 0.215 -9.730 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.536 -0.947 -9.288 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.285 -0.504 -8.102 1.00 0.00 H new ATOM 894 N VAL A 61 -0.544 6.166 1.786 1.00 0.00 N ATOM 895 CA VAL A 61 0.588 7.085 1.816 1.00 0.00 C ATOM 896 C VAL A 61 1.628 6.627 2.831 1.00 0.00 C ATOM 897 O VAL A 61 1.878 7.307 3.825 1.00 0.00 O ATOM 898 CB VAL A 61 0.143 8.516 2.170 1.00 0.00 C ATOM 899 CG1 VAL A 61 1.338 9.458 2.192 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.916 9.004 1.192 1.00 0.00 C ATOM 0 HA VAL A 61 1.025 7.087 0.817 1.00 0.00 H new ATOM 0 HB VAL A 61 -0.297 8.504 3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.003 10.464 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.056 9.117 2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 61 1.811 9.468 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.218 10.017 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.507 9.001 0.182 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.782 8.344 1.235 1.00 0.00 H new ATOM 910 N ALA A 62 2.222 5.465 2.571 1.00 0.00 N ATOM 911 CA ALA A 62 3.233 4.891 3.454 1.00 0.00 C ATOM 912 C ALA A 62 3.144 5.457 4.869 1.00 0.00 C ATOM 913 O ALA A 62 3.597 6.570 5.133 1.00 0.00 O ATOM 914 CB ALA A 62 4.627 5.114 2.889 1.00 0.00 C ATOM 0 H ALA A 62 2.018 4.898 1.748 1.00 0.00 H new ATOM 0 HA ALA A 62 3.038 3.820 3.512 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.366 4.679 3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.703 4.640 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.812 6.183 2.789 1.00 0.00 H new ATOM 920 N LYS A 63 2.587 4.667 5.779 1.00 0.00 N ATOM 921 CA LYS A 63 2.467 5.065 7.173 1.00 0.00 C ATOM 922 C LYS A 63 3.833 5.460 7.702 1.00 0.00 C ATOM 923 O LYS A 63 3.970 6.381 8.508 1.00 0.00 O ATOM 924 CB LYS A 63 1.914 3.907 8.001 1.00 0.00 C ATOM 925 CG LYS A 63 1.493 4.310 9.405 1.00 0.00 C ATOM 926 CD LYS A 63 1.262 3.096 10.291 1.00 0.00 C ATOM 927 CE LYS A 63 0.616 3.486 11.610 1.00 0.00 C ATOM 928 NZ LYS A 63 1.459 3.105 12.778 1.00 0.00 N ATOM 0 H LYS A 63 2.210 3.742 5.573 1.00 0.00 H new ATOM 0 HA LYS A 63 1.785 5.912 7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 63 1.057 3.478 7.483 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.671 3.125 8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.262 4.943 9.848 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.580 4.904 9.355 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.626 2.380 9.771 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.212 2.598 10.483 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.442 4.562 11.624 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.358 3.004 11.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.982 3.389 13.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.605 2.075 12.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.379 3.585 12.713 1.00 0.00 H new ATOM 942 N SER A 64 4.841 4.747 7.221 1.00 0.00 N ATOM 943 CA SER A 64 6.221 4.991 7.606 1.00 0.00 C ATOM 944 C SER A 64 7.133 4.703 6.424 1.00 0.00 C ATOM 945 O SER A 64 7.049 3.641 5.812 1.00 0.00 O ATOM 946 CB SER A 64 6.606 4.125 8.807 1.00 0.00 C ATOM 947 OG SER A 64 5.731 4.351 9.900 1.00 0.00 O ATOM 0 H SER A 64 4.724 3.984 6.554 1.00 0.00 H new ATOM 0 HA SER A 64 6.332 6.036 7.897 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.576 3.073 8.525 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.631 4.346 9.105 1.00 0.00 H new ATOM 0 HG SER A 64 5.997 3.785 10.654 1.00 0.00 H new ATOM 953 N TYR A 65 7.978 5.664 6.087 1.00 0.00 N ATOM 954 CA TYR A 65 8.875 5.519 4.952 1.00 0.00 C ATOM 955 C TYR A 65 10.323 5.428 5.366 1.00 0.00 C ATOM 956 O TYR A 65 10.695 5.766 6.490 1.00 0.00 O ATOM 957 CB TYR A 65 8.725 6.710 4.019 1.00 0.00 C ATOM 958 CG TYR A 65 8.462 8.017 4.728 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.216 8.398 5.830 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.457 8.870 4.293 1.00 0.00 C ATOM 961 CE1 TYR A 65 8.976 9.595 6.479 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.210 10.068 4.935 1.00 0.00 C ATOM 963 CZ TYR A 65 7.972 10.426 6.028 1.00 0.00 C ATOM 964 OH TYR A 65 7.730 11.618 6.672 1.00 0.00 O ATOM 0 H TYR A 65 8.062 6.552 6.582 1.00 0.00 H new ATOM 0 HA TYR A 65 8.599 4.590 4.453 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.632 6.808 3.423 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.908 6.514 3.325 1.00 0.00 H new ATOM 0 HD1 TYR A 65 10.002 7.749 6.186 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.858 8.592 3.438 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.572 9.878 7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.425 10.721 4.583 1.00 0.00 H new ATOM 0 HH TYR A 65 6.991 12.085 6.229 1.00 0.00 H new ATOM 974 N ASN A 66 11.142 5.011 4.416 1.00 0.00 N ATOM 975 CA ASN A 66 12.575 4.923 4.639 1.00 0.00 C ATOM 976 C ASN A 66 13.274 5.553 3.462 1.00 0.00 C ATOM 977 O ASN A 66 14.388 5.192 3.082 1.00 0.00 O ATOM 978 CB ASN A 66 13.018 3.483 4.835 1.00 0.00 C ATOM 979 CG ASN A 66 13.565 3.228 6.226 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.897 3.493 7.226 1.00 0.00 O ATOM 981 ND2 ASN A 66 14.788 2.714 6.296 1.00 0.00 N ATOM 0 H ASN A 66 10.840 4.728 3.484 1.00 0.00 H new ATOM 0 HA ASN A 66 12.837 5.455 5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 66 12.173 2.818 4.653 1.00 0.00 H new ATOM 0 HB3 ASN A 66 13.782 3.238 4.097 1.00 0.00 H new ATOM 0 HD21 ASN A 66 15.210 2.523 7.205 1.00 0.00 H new ATOM 0 HD22 ASN A 66 15.305 2.510 5.441 1.00 0.00 H new ATOM 988 N ARG A 67 12.560 6.505 2.906 1.00 0.00 N ATOM 989 CA ARG A 67 12.999 7.270 1.750 1.00 0.00 C ATOM 990 C ARG A 67 14.491 7.122 1.516 1.00 0.00 C ATOM 991 O ARG A 67 15.306 7.375 2.403 1.00 0.00 O ATOM 992 CB ARG A 67 12.643 8.739 1.944 1.00 0.00 C ATOM 993 CG ARG A 67 12.914 9.219 3.351 1.00 0.00 C ATOM 994 CD ARG A 67 13.039 10.732 3.420 1.00 0.00 C ATOM 995 NE ARG A 67 12.168 11.398 2.457 1.00 0.00 N ATOM 996 CZ ARG A 67 12.419 12.600 1.950 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.508 13.261 2.316 1.00 0.00 N ATOM 998 NH2 ARG A 67 11.581 13.141 1.076 1.00 0.00 N ATOM 0 H ARG A 67 11.639 6.778 3.248 1.00 0.00 H new ATOM 0 HA ARG A 67 12.486 6.880 0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 67 13.215 9.344 1.241 1.00 0.00 H new ATOM 0 HB3 ARG A 67 11.589 8.888 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 67 12.108 8.891 4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.832 8.762 3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.792 11.070 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.074 11.019 3.232 1.00 0.00 H new ATOM 0 HE ARG A 67 11.321 10.915 2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 67 14.154 12.847 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.700 14.184 1.926 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.743 12.634 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.775 14.064 0.688 1.00 0.00 H new ATOM 1012 N VAL A 68 14.829 6.714 0.308 1.00 0.00 N ATOM 1013 CA VAL A 68 16.218 6.528 -0.084 1.00 0.00 C ATOM 1014 C VAL A 68 16.503 7.264 -1.378 1.00 0.00 C ATOM 1015 O VAL A 68 17.181 6.746 -2.265 1.00 0.00 O ATOM 1016 CB VAL A 68 16.569 5.033 -0.262 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.977 4.198 0.868 1.00 0.00 C ATOM 1018 CG2 VAL A 68 16.084 4.516 -1.613 1.00 0.00 C ATOM 0 H VAL A 68 14.155 6.502 -0.428 1.00 0.00 H new ATOM 0 HA VAL A 68 16.836 6.933 0.717 1.00 0.00 H new ATOM 0 HB VAL A 68 17.654 4.939 -0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.237 3.150 0.721 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.377 4.541 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.892 4.306 0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.343 3.462 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 68 15.002 4.632 -1.680 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.560 5.084 -2.412 1.00 0.00 H new ATOM 1028 N THR A 69 15.970 8.475 -1.475 1.00 0.00 N ATOM 1029 CA THR A 69 16.144 9.297 -2.668 1.00 0.00 C ATOM 1030 C THR A 69 17.171 8.680 -3.598 1.00 0.00 C ATOM 1031 O THR A 69 18.332 8.501 -3.230 1.00 0.00 O ATOM 1032 CB THR A 69 16.566 10.716 -2.314 1.00 0.00 C ATOM 1033 OG1 THR A 69 15.551 11.380 -1.580 1.00 0.00 O ATOM 1034 CG2 THR A 69 16.866 11.539 -3.544 1.00 0.00 C ATOM 0 H THR A 69 15.412 8.912 -0.741 1.00 0.00 H new ATOM 0 HA THR A 69 15.179 9.341 -3.173 1.00 0.00 H new ATOM 0 HB THR A 69 17.470 10.624 -1.712 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.846 12.289 -1.363 1.00 0.00 H new ATOM 0 HG21 THR A 69 17.163 12.544 -3.246 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.676 11.073 -4.105 1.00 0.00 H new ATOM 0 HG23 THR A 69 15.976 11.595 -4.171 1.00 0.00 H new ATOM 1042 N VAL A 70 16.735 8.333 -4.797 1.00 0.00 N ATOM 1043 CA VAL A 70 17.617 7.709 -5.765 1.00 0.00 C ATOM 1044 C VAL A 70 17.654 8.473 -7.073 1.00 0.00 C ATOM 1045 O VAL A 70 17.127 9.581 -7.187 1.00 0.00 O ATOM 1046 CB VAL A 70 17.191 6.259 -6.060 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.374 5.311 -5.930 1.00 0.00 C ATOM 1048 CG2 VAL A 70 16.052 5.829 -5.143 1.00 0.00 C ATOM 0 H VAL A 70 15.778 8.473 -5.122 1.00 0.00 H new ATOM 0 HA VAL A 70 18.611 7.717 -5.317 1.00 0.00 H new ATOM 0 HB VAL A 70 16.832 6.216 -7.088 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.049 4.293 -6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.151 5.600 -6.638 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.771 5.361 -4.916 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.769 4.801 -5.371 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.377 5.894 -4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.194 6.484 -5.297 1.00 0.00 H new ATOM 1058 N MET A 71 18.291 7.861 -8.056 1.00 0.00 N ATOM 1059 CA MET A 71 18.424 8.452 -9.374 1.00 0.00 C ATOM 1060 C MET A 71 18.557 9.960 -9.278 1.00 0.00 C ATOM 1061 O MET A 71 19.400 10.480 -8.546 1.00 0.00 O ATOM 1062 CB MET A 71 17.223 8.096 -10.243 1.00 0.00 C ATOM 1063 CG MET A 71 16.806 6.652 -10.128 1.00 0.00 C ATOM 1064 SD MET A 71 18.008 5.515 -10.848 1.00 0.00 S ATOM 1065 CE MET A 71 18.125 6.157 -12.515 1.00 0.00 C ATOM 0 H MET A 71 18.729 6.944 -7.963 1.00 0.00 H new ATOM 0 HA MET A 71 19.327 8.049 -9.832 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.382 8.732 -9.966 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.460 8.316 -11.284 1.00 0.00 H new ATOM 0 HG2 MET A 71 16.662 6.403 -9.077 1.00 0.00 H new ATOM 0 HG3 MET A 71 15.844 6.516 -10.622 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.342 5.341 -13.205 1.00 0.00 H new ATOM 0 HE2 MET A 71 17.180 6.625 -12.792 1.00 0.00 H new ATOM 0 HE3 MET A 71 18.924 6.896 -12.565 1.00 0.00 H new ATOM 1075 N GLY A 72 17.714 10.655 -10.025 1.00 0.00 N ATOM 1076 CA GLY A 72 17.734 12.095 -10.022 1.00 0.00 C ATOM 1077 C GLY A 72 16.980 12.685 -8.846 1.00 0.00 C ATOM 1078 O GLY A 72 16.485 13.809 -8.919 1.00 0.00 O ATOM 0 H GLY A 72 17.012 10.239 -10.637 1.00 0.00 H new ATOM 0 HA2 GLY A 72 18.767 12.440 -9.997 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.297 12.463 -10.951 1.00 0.00 H new ATOM 1082 N GLY A 73 16.891 11.925 -7.758 1.00 0.00 N ATOM 1083 CA GLY A 73 16.191 12.397 -6.580 1.00 0.00 C ATOM 1084 C GLY A 73 14.832 11.743 -6.412 1.00 0.00 C ATOM 1085 O GLY A 73 13.850 12.413 -6.092 1.00 0.00 O ATOM 0 H GLY A 73 17.292 10.991 -7.673 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.798 12.199 -5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 73 16.065 13.478 -6.644 1.00 0.00 H new ATOM 1089 N PHE A 74 14.776 10.435 -6.633 1.00 0.00 N ATOM 1090 CA PHE A 74 13.525 9.693 -6.509 1.00 0.00 C ATOM 1091 C PHE A 74 13.287 9.260 -5.067 1.00 0.00 C ATOM 1092 O PHE A 74 14.057 8.481 -4.508 1.00 0.00 O ATOM 1093 CB PHE A 74 13.542 8.472 -7.427 1.00 0.00 C ATOM 1094 CG PHE A 74 13.408 8.814 -8.883 1.00 0.00 C ATOM 1095 CD1 PHE A 74 14.228 9.768 -9.465 1.00 0.00 C ATOM 1096 CD2 PHE A 74 12.458 8.182 -9.670 1.00 0.00 C ATOM 1097 CE1 PHE A 74 14.103 10.084 -10.804 1.00 0.00 C ATOM 1098 CE2 PHE A 74 12.328 8.495 -11.010 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.152 9.448 -11.578 1.00 0.00 C ATOM 0 H PHE A 74 15.580 9.866 -6.899 1.00 0.00 H new ATOM 0 HA PHE A 74 12.709 10.352 -6.807 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.473 7.926 -7.275 1.00 0.00 H new ATOM 0 HB3 PHE A 74 12.730 7.803 -7.143 1.00 0.00 H new ATOM 0 HD1 PHE A 74 14.973 10.270 -8.865 1.00 0.00 H new ATOM 0 HD2 PHE A 74 11.812 7.436 -9.231 1.00 0.00 H new ATOM 0 HE1 PHE A 74 14.749 10.828 -11.246 1.00 0.00 H new ATOM 0 HE2 PHE A 74 11.584 7.996 -11.612 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.053 9.695 -12.625 1.00 0.00 H new ATOM 1109 N LYS A 75 12.221 9.780 -4.467 1.00 0.00 N ATOM 1110 CA LYS A 75 11.893 9.459 -3.083 1.00 0.00 C ATOM 1111 C LYS A 75 10.801 8.392 -2.979 1.00 0.00 C ATOM 1112 O LYS A 75 9.618 8.671 -3.175 1.00 0.00 O ATOM 1113 CB LYS A 75 11.454 10.726 -2.349 1.00 0.00 C ATOM 1114 CG LYS A 75 12.432 11.879 -2.500 1.00 0.00 C ATOM 1115 CD LYS A 75 11.827 13.017 -3.302 1.00 0.00 C ATOM 1116 CE LYS A 75 12.538 14.333 -3.026 1.00 0.00 C ATOM 1117 NZ LYS A 75 11.703 15.504 -3.409 1.00 0.00 N ATOM 0 H LYS A 75 11.571 10.424 -4.917 1.00 0.00 H new ATOM 0 HA LYS A 75 12.791 9.052 -2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.478 11.035 -2.724 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.331 10.500 -1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.724 12.242 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.339 11.527 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.887 12.786 -4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.770 13.115 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 75 12.788 14.396 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 75 13.478 14.361 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 12.222 16.382 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 11.485 15.458 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.817 15.492 -2.864 1.00 0.00 H new ATOM 1131 N VAL A 76 11.215 7.175 -2.641 1.00 0.00 N ATOM 1132 CA VAL A 76 10.297 6.047 -2.473 1.00 0.00 C ATOM 1133 C VAL A 76 9.874 5.950 -1.048 1.00 0.00 C ATOM 1134 O VAL A 76 9.373 4.917 -0.603 1.00 0.00 O ATOM 1135 CB VAL A 76 10.998 4.718 -2.823 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.219 4.624 -4.322 1.00 0.00 C ATOM 1137 CG2 VAL A 76 12.324 4.709 -2.070 1.00 0.00 C ATOM 0 H VAL A 76 12.194 6.940 -2.475 1.00 0.00 H new ATOM 0 HA VAL A 76 9.444 6.214 -3.131 1.00 0.00 H new ATOM 0 HB VAL A 76 10.391 3.860 -2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.714 3.682 -4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.258 4.667 -4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.843 5.455 -4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.859 3.784 -2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.928 5.560 -2.386 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.135 4.776 -0.999 1.00 0.00 H new ATOM 1147 N GLU A 77 10.136 7.014 -0.325 1.00 0.00 N ATOM 1148 CA GLU A 77 9.848 7.027 1.098 1.00 0.00 C ATOM 1149 C GLU A 77 9.975 5.594 1.548 1.00 0.00 C ATOM 1150 O GLU A 77 9.153 5.077 2.299 1.00 0.00 O ATOM 1151 CB GLU A 77 8.443 7.566 1.388 1.00 0.00 C ATOM 1152 CG GLU A 77 7.681 8.020 0.156 1.00 0.00 C ATOM 1153 CD GLU A 77 7.119 9.422 0.302 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.912 9.861 1.452 1.00 0.00 O ATOM 1155 OE2 GLU A 77 6.884 10.078 -0.735 1.00 0.00 O ATOM 0 H GLU A 77 10.544 7.875 -0.690 1.00 0.00 H new ATOM 0 HA GLU A 77 10.534 7.685 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.866 6.791 1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 77 8.524 8.404 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 77 8.343 7.986 -0.709 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.865 7.324 -0.039 1.00 0.00 H new ATOM 1162 N ASN A 78 10.999 4.952 0.980 1.00 0.00 N ATOM 1163 CA ASN A 78 11.256 3.543 1.182 1.00 0.00 C ATOM 1164 C ASN A 78 10.234 3.004 2.144 1.00 0.00 C ATOM 1165 O ASN A 78 10.522 2.689 3.299 1.00 0.00 O ATOM 1166 CB ASN A 78 12.664 3.258 1.660 1.00 0.00 C ATOM 1167 CG ASN A 78 12.936 1.790 1.514 1.00 0.00 C ATOM 1168 OD1 ASN A 78 12.808 1.234 0.423 1.00 0.00 O ATOM 1169 ND2 ASN A 78 13.305 1.147 2.597 1.00 0.00 N ATOM 0 H ASN A 78 11.672 5.408 0.364 1.00 0.00 H new ATOM 0 HA ASN A 78 11.170 3.039 0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 78 13.384 3.835 1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 78 12.778 3.561 2.701 1.00 0.00 H new ATOM 0 HD21 ASN A 78 13.498 0.146 2.555 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.398 1.648 3.481 1.00 0.00 H new ATOM 1174 N HIS A 79 9.018 2.984 1.651 1.00 0.00 N ATOM 1175 CA HIS A 79 7.871 2.582 2.423 1.00 0.00 C ATOM 1176 C HIS A 79 8.154 1.473 3.404 1.00 0.00 C ATOM 1177 O HIS A 79 8.555 0.366 3.053 1.00 0.00 O ATOM 1178 CB HIS A 79 6.721 2.207 1.508 1.00 0.00 C ATOM 1179 CG HIS A 79 6.270 3.376 0.727 1.00 0.00 C ATOM 1180 ND1 HIS A 79 5.207 3.375 -0.136 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.804 4.609 0.680 1.00 0.00 C ATOM 1182 CE1 HIS A 79 5.132 4.593 -0.688 1.00 0.00 C ATOM 1183 NE2 HIS A 79 6.081 5.386 -0.221 1.00 0.00 N ATOM 0 H HIS A 79 8.797 3.250 0.691 1.00 0.00 H new ATOM 0 HA HIS A 79 7.593 3.448 3.024 1.00 0.00 H new ATOM 0 HB2 HIS A 79 7.033 1.411 0.832 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.892 1.817 2.099 1.00 0.00 H new ATOM 0 HD1 HIS A 79 4.585 2.589 -0.324 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.658 4.943 1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.393 4.888 -1.418 1.00 0.00 H new ATOM 1191 N THR A 80 7.912 1.801 4.646 1.00 0.00 N ATOM 1192 CA THR A 80 8.103 0.870 5.743 1.00 0.00 C ATOM 1193 C THR A 80 6.751 0.474 6.343 1.00 0.00 C ATOM 1194 O THR A 80 6.656 -0.469 7.128 1.00 0.00 O ATOM 1195 CB THR A 80 9.025 1.500 6.780 1.00 0.00 C ATOM 1196 OG1 THR A 80 8.307 2.376 7.633 1.00 0.00 O ATOM 1197 CG2 THR A 80 10.148 2.286 6.129 1.00 0.00 C ATOM 0 H THR A 80 7.576 2.721 4.933 1.00 0.00 H new ATOM 0 HA THR A 80 8.573 -0.044 5.380 1.00 0.00 H new ATOM 0 HB THR A 80 9.448 0.678 7.358 1.00 0.00 H new ATOM 0 HG1 THR A 80 8.919 2.767 8.291 1.00 0.00 H new ATOM 0 HG21 THR A 80 10.784 2.720 6.901 1.00 0.00 H new ATOM 0 HG22 THR A 80 10.742 1.621 5.502 1.00 0.00 H new ATOM 0 HG23 THR A 80 9.727 3.083 5.516 1.00 0.00 H new ATOM 1205 N ALA A 81 5.707 1.197 5.938 1.00 0.00 N ATOM 1206 CA ALA A 81 4.349 0.941 6.385 1.00 0.00 C ATOM 1207 C ALA A 81 3.388 1.753 5.530 1.00 0.00 C ATOM 1208 O ALA A 81 3.628 2.931 5.286 1.00 0.00 O ATOM 1209 CB ALA A 81 4.189 1.290 7.858 1.00 0.00 C ATOM 0 H ALA A 81 5.786 1.979 5.288 1.00 0.00 H new ATOM 0 HA ALA A 81 4.125 -0.120 6.274 1.00 0.00 H new ATOM 0 HB1 ALA A 81 3.164 1.090 8.170 1.00 0.00 H new ATOM 0 HB2 ALA A 81 4.874 0.685 8.452 1.00 0.00 H new ATOM 0 HB3 ALA A 81 4.415 2.346 8.008 1.00 0.00 H new ATOM 1215 N CYS A 82 2.318 1.127 5.054 1.00 0.00 N ATOM 1216 CA CYS A 82 1.353 1.827 4.210 1.00 0.00 C ATOM 1217 C CYS A 82 -0.033 1.829 4.847 1.00 0.00 C ATOM 1218 O CYS A 82 -0.485 0.816 5.382 1.00 0.00 O ATOM 1219 CB CYS A 82 1.298 1.194 2.815 1.00 0.00 C ATOM 1220 SG CYS A 82 2.363 2.019 1.584 1.00 0.00 S ATOM 0 H CYS A 82 2.097 0.148 5.234 1.00 0.00 H new ATOM 0 HA CYS A 82 1.683 2.861 4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.591 0.147 2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.268 1.212 2.459 1.00 0.00 H new ATOM 1225 N HIS A 83 -0.701 2.977 4.785 1.00 0.00 N ATOM 1226 CA HIS A 83 -2.035 3.121 5.356 1.00 0.00 C ATOM 1227 C HIS A 83 -2.946 3.908 4.419 1.00 0.00 C ATOM 1228 O HIS A 83 -2.577 4.977 3.933 1.00 0.00 O ATOM 1229 CB HIS A 83 -1.960 3.822 6.714 1.00 0.00 C ATOM 1230 CG HIS A 83 -1.405 5.210 6.640 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -0.833 5.883 5.612 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -1.405 6.079 7.711 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -0.502 7.130 6.077 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -0.857 7.225 7.346 1.00 0.00 N flip ATOM 0 H HIS A 83 -0.339 3.822 4.344 1.00 0.00 H new ATOM 0 HA HIS A 83 -2.453 2.123 5.491 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -2.959 3.861 7.149 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -1.342 3.228 7.387 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -0.678 5.528 4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.792 5.858 8.695 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.027 7.909 5.499 1.00 0.00 H new