USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=12 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 13 GLN : amide:sc= -1.36! C(o=-1.4!,f=-1.4!) USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.305! USER MOD Single : A 15 ASN : amide:sc= -1.62 K(o=-1.6,f=-2.7) USER MOD Single : A 19 SER OG : rot 25:sc= 0.465 USER MOD Single : A 20 GLN : amide:sc= -1.71 K(o=-1.7,f=-2.9!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 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= -0.119 K(o=-0.12,f=-5.6!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 71 MET CE :methyl -163:sc= -0.715 (180deg=-2.15!) USER MOD Single : A 75 LYS NZ :NH3+ -146:sc= -0.762 (180deg=-2.17) USER MOD Single : A 78 ASN : amide:sc= -11! C(o=-11!,f=-19!) USER MOD Single : A 79 HIS :FLIP no HE2:sc= -19.2! C(o=-21!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 140:sc= -5.19! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -3.5 F(o=-5.7!,f=-3.5) USER MOD Single : A 84 CYS SG : rot 31:sc= 0.663 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 1.255 5.733 -0.870 1.00 0.00 N ATOM 124 CA CYS A 10 0.410 4.557 -1.029 1.00 0.00 C ATOM 125 C CYS A 10 -0.384 4.279 0.243 1.00 0.00 C ATOM 126 O CYS A 10 0.141 4.394 1.350 1.00 0.00 O ATOM 127 CB CYS A 10 1.259 3.338 -1.385 1.00 0.00 C ATOM 128 SG CYS A 10 0.415 1.747 -1.118 1.00 0.00 S ATOM 0 HA CYS A 10 -0.292 4.754 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.558 3.409 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.172 3.358 -0.791 1.00 0.00 H new ATOM 133 N THR A 11 -1.649 3.906 0.079 1.00 0.00 N ATOM 134 CA THR A 11 -2.505 3.606 1.217 1.00 0.00 C ATOM 135 C THR A 11 -3.862 3.100 0.754 1.00 0.00 C ATOM 136 O THR A 11 -4.020 2.671 -0.389 1.00 0.00 O ATOM 137 CB THR A 11 -2.677 4.844 2.101 1.00 0.00 C ATOM 138 OG1 THR A 11 -3.729 4.658 3.031 1.00 0.00 O ATOM 139 CG2 THR A 11 -2.971 6.106 1.320 1.00 0.00 C ATOM 0 H THR A 11 -2.102 3.805 -0.829 1.00 0.00 H new ATOM 0 HA THR A 11 -2.026 2.821 1.803 1.00 0.00 H new ATOM 0 HB THR A 11 -1.720 4.967 2.608 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.820 5.460 3.586 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.081 6.943 2.009 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.150 6.308 0.632 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.894 5.978 0.755 1.00 0.00 H new ATOM 147 N LEU A 12 -4.837 3.144 1.649 1.00 0.00 N ATOM 148 CA LEU A 12 -6.178 2.680 1.337 1.00 0.00 C ATOM 149 C LEU A 12 -7.135 3.840 1.162 1.00 0.00 C ATOM 150 O LEU A 12 -7.180 4.754 1.985 1.00 0.00 O ATOM 151 CB LEU A 12 -6.698 1.770 2.444 1.00 0.00 C ATOM 152 CG LEU A 12 -6.262 0.311 2.349 1.00 0.00 C ATOM 153 CD1 LEU A 12 -4.868 0.209 1.766 1.00 0.00 C ATOM 154 CD2 LEU A 12 -6.321 -0.330 3.724 1.00 0.00 C ATOM 0 H LEU A 12 -4.723 3.497 2.599 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.121 2.125 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.369 2.168 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.787 1.807 2.440 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.942 -0.221 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.574 -0.839 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.858 0.646 0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.167 0.746 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.009 -1.372 3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.655 0.203 4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.341 -0.282 4.104 1.00 0.00 H new ATOM 166 N GLN A 13 -7.919 3.787 0.098 1.00 0.00 N ATOM 167 CA GLN A 13 -8.898 4.831 -0.161 1.00 0.00 C ATOM 168 C GLN A 13 -10.167 4.564 0.598 1.00 0.00 C ATOM 169 O GLN A 13 -11.270 4.746 0.085 1.00 0.00 O ATOM 170 CB GLN A 13 -9.225 4.921 -1.626 1.00 0.00 C ATOM 171 CG GLN A 13 -8.014 5.151 -2.489 1.00 0.00 C ATOM 172 CD GLN A 13 -8.123 6.410 -3.327 1.00 0.00 C ATOM 173 OE1 GLN A 13 -8.970 6.507 -4.215 1.00 0.00 O ATOM 174 NE2 GLN A 13 -7.265 7.384 -3.045 1.00 0.00 N ATOM 0 H GLN A 13 -7.898 3.039 -0.595 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.459 5.773 0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.717 4.000 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.936 5.732 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.129 5.216 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.873 4.293 -3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.579 7.260 -2.300 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.292 8.256 -3.573 1.00 0.00 H new ATOM 183 N GLU A 14 -9.984 4.106 1.809 1.00 0.00 N ATOM 184 CA GLU A 14 -11.096 3.762 2.687 1.00 0.00 C ATOM 185 C GLU A 14 -12.409 4.096 2.020 1.00 0.00 C ATOM 186 O GLU A 14 -12.735 5.256 1.774 1.00 0.00 O ATOM 187 CB GLU A 14 -11.007 4.451 4.037 1.00 0.00 C ATOM 188 CG GLU A 14 -11.233 3.503 5.208 1.00 0.00 C ATOM 189 CD GLU A 14 -10.061 3.465 6.169 1.00 0.00 C ATOM 190 OE1 GLU A 14 -9.367 4.495 6.302 1.00 0.00 O ATOM 191 OE2 GLU A 14 -9.836 2.404 6.789 1.00 0.00 O ATOM 0 H GLU A 14 -9.064 3.957 2.224 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.039 2.689 2.869 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.026 4.915 4.137 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.745 5.252 4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.130 3.807 5.748 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.416 2.499 4.826 1.00 0.00 H new ATOM 198 N ASN A 15 -13.119 3.048 1.701 1.00 0.00 N ATOM 199 CA ASN A 15 -14.387 3.133 1.010 1.00 0.00 C ATOM 200 C ASN A 15 -15.521 3.644 1.883 1.00 0.00 C ATOM 201 O ASN A 15 -16.124 2.888 2.645 1.00 0.00 O ATOM 202 CB ASN A 15 -14.741 1.768 0.444 1.00 0.00 C ATOM 203 CG ASN A 15 -14.981 1.812 -1.042 1.00 0.00 C ATOM 204 OD1 ASN A 15 -15.846 2.539 -1.529 1.00 0.00 O ATOM 205 ND2 ASN A 15 -14.206 1.030 -1.768 1.00 0.00 N ATOM 0 H ASN A 15 -12.832 2.093 1.915 1.00 0.00 H new ATOM 0 HA ASN A 15 -14.266 3.864 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -13.934 1.067 0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -15.633 1.390 0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -14.309 1.009 -2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.503 0.446 -1.315 1.00 0.00 H new ATOM 212 N PRO A 16 -15.874 4.928 1.729 1.00 0.00 N ATOM 213 CA PRO A 16 -16.985 5.529 2.445 1.00 0.00 C ATOM 214 C PRO A 16 -18.280 5.131 1.758 1.00 0.00 C ATOM 215 O PRO A 16 -19.368 5.606 2.084 1.00 0.00 O ATOM 216 CB PRO A 16 -16.734 7.042 2.323 1.00 0.00 C ATOM 217 CG PRO A 16 -15.490 7.192 1.496 1.00 0.00 C ATOM 218 CD PRO A 16 -15.272 5.879 0.798 1.00 0.00 C ATOM 0 HA PRO A 16 -17.062 5.217 3.486 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -17.580 7.540 1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -16.606 7.496 3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -15.601 8.000 0.773 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -14.636 7.442 2.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.755 5.853 -0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.214 5.675 0.636 1.00 0.00 H new ATOM 226 N PHE A 17 -18.115 4.234 0.793 1.00 0.00 N ATOM 227 CA PHE A 17 -19.203 3.697 -0.002 1.00 0.00 C ATOM 228 C PHE A 17 -19.688 2.393 0.603 1.00 0.00 C ATOM 229 O PHE A 17 -20.865 2.231 0.926 1.00 0.00 O ATOM 230 CB PHE A 17 -18.708 3.436 -1.428 1.00 0.00 C ATOM 231 CG PHE A 17 -19.808 3.407 -2.448 1.00 0.00 C ATOM 232 CD1 PHE A 17 -21.134 3.440 -2.051 1.00 0.00 C ATOM 233 CD2 PHE A 17 -19.516 3.349 -3.800 1.00 0.00 C ATOM 234 CE1 PHE A 17 -22.152 3.416 -2.985 1.00 0.00 C ATOM 235 CE2 PHE A 17 -20.529 3.324 -4.740 1.00 0.00 C ATOM 236 CZ PHE A 17 -21.849 3.358 -4.332 1.00 0.00 C ATOM 0 H PHE A 17 -17.203 3.855 0.540 1.00 0.00 H new ATOM 0 HA PHE A 17 -20.023 4.415 -0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -17.990 4.209 -1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -18.177 2.485 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -21.375 3.485 -0.999 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -18.486 3.323 -4.124 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -23.183 3.443 -2.663 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -20.289 3.278 -5.792 1.00 0.00 H new ATOM 0 HZ PHE A 17 -22.642 3.339 -5.065 1.00 0.00 H new ATOM 246 N PHE A 18 -18.752 1.467 0.748 1.00 0.00 N ATOM 247 CA PHE A 18 -19.034 0.158 1.307 1.00 0.00 C ATOM 248 C PHE A 18 -18.936 0.199 2.831 1.00 0.00 C ATOM 249 O PHE A 18 -19.426 -0.694 3.522 1.00 0.00 O ATOM 250 CB PHE A 18 -18.047 -0.858 0.734 1.00 0.00 C ATOM 251 CG PHE A 18 -17.747 -0.653 -0.725 1.00 0.00 C ATOM 252 CD1 PHE A 18 -18.580 0.120 -1.515 1.00 0.00 C ATOM 253 CD2 PHE A 18 -16.633 -1.239 -1.305 1.00 0.00 C ATOM 254 CE1 PHE A 18 -18.310 0.305 -2.858 1.00 0.00 C ATOM 255 CE2 PHE A 18 -16.357 -1.057 -2.647 1.00 0.00 C ATOM 256 CZ PHE A 18 -17.197 -0.285 -3.425 1.00 0.00 C ATOM 0 H PHE A 18 -17.777 1.604 0.481 1.00 0.00 H new ATOM 0 HA PHE A 18 -20.049 -0.138 1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.116 -0.805 1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -18.449 -1.861 0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.451 0.584 -1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -15.973 -1.845 -0.702 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.969 0.910 -3.463 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.485 -1.518 -3.087 1.00 0.00 H new ATOM 0 HZ PHE A 18 -16.984 -0.143 -4.474 1.00 0.00 H new ATOM 266 N SER A 19 -18.301 1.255 3.337 1.00 0.00 N ATOM 267 CA SER A 19 -18.120 1.460 4.769 1.00 0.00 C ATOM 268 C SER A 19 -19.066 0.593 5.592 1.00 0.00 C ATOM 269 O SER A 19 -20.287 0.684 5.463 1.00 0.00 O ATOM 270 CB SER A 19 -18.338 2.935 5.111 1.00 0.00 C ATOM 271 OG SER A 19 -19.662 3.339 4.805 1.00 0.00 O ATOM 0 H SER A 19 -17.897 1.994 2.761 1.00 0.00 H new ATOM 0 HA SER A 19 -17.101 1.167 5.020 1.00 0.00 H new ATOM 0 HB2 SER A 19 -18.140 3.099 6.170 1.00 0.00 H new ATOM 0 HB3 SER A 19 -17.629 3.549 4.555 1.00 0.00 H new ATOM 0 HG SER A 19 -20.254 2.558 4.819 1.00 0.00 H new ATOM 277 N GLN A 20 -18.485 -0.243 6.442 1.00 0.00 N ATOM 278 CA GLN A 20 -19.260 -1.131 7.301 1.00 0.00 C ATOM 279 C GLN A 20 -19.348 -0.572 8.718 1.00 0.00 C ATOM 280 O GLN A 20 -18.814 0.498 9.007 1.00 0.00 O ATOM 281 CB GLN A 20 -18.629 -2.524 7.334 1.00 0.00 C ATOM 282 CG GLN A 20 -17.959 -2.921 6.029 1.00 0.00 C ATOM 283 CD GLN A 20 -18.742 -3.975 5.272 1.00 0.00 C ATOM 284 OE1 GLN A 20 -18.952 -3.862 4.064 1.00 0.00 O ATOM 285 NE2 GLN A 20 -19.178 -5.010 5.980 1.00 0.00 N ATOM 0 H GLN A 20 -17.475 -0.326 6.556 1.00 0.00 H new ATOM 0 HA GLN A 20 -20.267 -1.204 6.890 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -17.892 -2.561 8.137 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -19.399 -3.257 7.575 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -17.843 -2.038 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -16.958 -3.297 6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -18.981 -5.063 6.979 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -19.710 -5.752 5.525 1.00 0.00 H new ATOM 294 N PRO A 21 -20.027 -1.295 9.620 1.00 0.00 N ATOM 295 CA PRO A 21 -20.191 -0.877 11.016 1.00 0.00 C ATOM 296 C PRO A 21 -18.879 -0.944 11.793 1.00 0.00 C ATOM 297 O PRO A 21 -18.755 -1.699 12.758 1.00 0.00 O ATOM 298 CB PRO A 21 -21.205 -1.884 11.586 1.00 0.00 C ATOM 299 CG PRO A 21 -21.769 -2.600 10.401 1.00 0.00 C ATOM 300 CD PRO A 21 -20.693 -2.575 9.356 1.00 0.00 C ATOM 0 HA PRO A 21 -20.520 0.159 11.092 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -20.723 -2.580 12.272 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -21.989 -1.376 12.147 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.042 -3.624 10.657 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -22.674 -2.109 10.042 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.009 -3.417 9.457 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -21.105 -2.618 8.348 1.00 0.00 H new ATOM 308 N GLY A 22 -17.902 -0.150 11.366 1.00 0.00 N ATOM 309 CA GLY A 22 -16.611 -0.137 12.034 1.00 0.00 C ATOM 310 C GLY A 22 -15.452 -0.056 11.064 1.00 0.00 C ATOM 311 O GLY A 22 -14.293 -0.002 11.476 1.00 0.00 O ATOM 0 H GLY A 22 -17.980 0.484 10.571 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -16.568 0.712 12.716 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.511 -1.038 12.639 1.00 0.00 H new ATOM 315 N ALA A 23 -15.761 -0.053 9.775 1.00 0.00 N ATOM 316 CA ALA A 23 -14.734 0.017 8.749 1.00 0.00 C ATOM 317 C ALA A 23 -15.276 0.626 7.481 1.00 0.00 C ATOM 318 O ALA A 23 -16.213 0.114 6.870 1.00 0.00 O ATOM 319 CB ALA A 23 -14.160 -1.363 8.484 1.00 0.00 C ATOM 0 H ALA A 23 -16.715 -0.098 9.416 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.932 0.662 9.110 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.392 -1.296 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.721 -1.757 9.401 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -14.954 -2.029 8.147 1.00 0.00 H new ATOM 325 N PRO A 24 -14.681 1.746 7.083 1.00 0.00 N ATOM 326 CA PRO A 24 -15.073 2.477 5.893 1.00 0.00 C ATOM 327 C PRO A 24 -14.520 1.857 4.616 1.00 0.00 C ATOM 328 O PRO A 24 -14.150 2.569 3.688 1.00 0.00 O ATOM 329 CB PRO A 24 -14.477 3.872 6.120 1.00 0.00 C ATOM 330 CG PRO A 24 -13.781 3.838 7.443 1.00 0.00 C ATOM 331 CD PRO A 24 -13.569 2.397 7.775 1.00 0.00 C ATOM 0 HA PRO A 24 -16.154 2.479 5.755 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -13.779 4.128 5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.259 4.631 6.115 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -12.830 4.369 7.395 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -14.381 4.328 8.210 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -12.603 2.037 7.420 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -13.600 2.219 8.850 1.00 0.00 H new ATOM 339 N ILE A 25 -14.478 0.528 4.575 1.00 0.00 N ATOM 340 CA ILE A 25 -13.987 -0.199 3.417 1.00 0.00 C ATOM 341 C ILE A 25 -12.841 0.521 2.728 1.00 0.00 C ATOM 342 O ILE A 25 -12.363 1.536 3.225 1.00 0.00 O ATOM 343 CB ILE A 25 -15.123 -0.492 2.440 1.00 0.00 C ATOM 344 CG1 ILE A 25 -16.153 -1.338 3.158 1.00 0.00 C ATOM 345 CG2 ILE A 25 -14.576 -1.245 1.256 1.00 0.00 C ATOM 346 CD1 ILE A 25 -15.501 -2.482 3.876 1.00 0.00 C ATOM 0 H ILE A 25 -14.783 -0.070 5.343 1.00 0.00 H new ATOM 0 HA ILE A 25 -13.590 -1.148 3.777 1.00 0.00 H new ATOM 0 HB ILE A 25 -15.579 0.434 2.090 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -16.702 -0.722 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -16.879 -1.720 2.441 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -15.383 -1.457 0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -13.815 -0.642 0.761 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.133 -2.182 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -16.262 -3.074 4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -14.973 -3.109 3.158 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -14.793 -2.095 4.609 1.00 0.00 H new ATOM 358 N LEU A 26 -12.335 -0.044 1.622 1.00 0.00 N ATOM 359 CA LEU A 26 -11.182 0.544 0.945 1.00 0.00 C ATOM 360 C LEU A 26 -10.947 0.014 -0.444 1.00 0.00 C ATOM 361 O LEU A 26 -11.821 -0.553 -1.096 1.00 0.00 O ATOM 362 CB LEU A 26 -9.948 0.224 1.752 1.00 0.00 C ATOM 363 CG LEU A 26 -10.266 -0.169 3.168 1.00 0.00 C ATOM 364 CD1 LEU A 26 -9.714 -1.537 3.481 1.00 0.00 C ATOM 365 CD2 LEU A 26 -9.768 0.869 4.161 1.00 0.00 C ATOM 0 H LEU A 26 -12.701 -0.891 1.188 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.386 1.612 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -9.403 -0.586 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.289 1.092 1.760 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.351 -0.213 3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.956 -1.800 4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.155 -2.270 2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.632 -1.531 3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.015 0.552 5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.687 0.973 4.067 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.244 1.828 3.955 1.00 0.00 H new ATOM 377 N GLN A 27 -9.709 0.217 -0.854 1.00 0.00 N ATOM 378 CA GLN A 27 -9.221 -0.220 -2.155 1.00 0.00 C ATOM 379 C GLN A 27 -7.841 0.376 -2.437 1.00 0.00 C ATOM 380 O GLN A 27 -7.654 1.118 -3.401 1.00 0.00 O ATOM 381 CB GLN A 27 -10.213 0.166 -3.247 1.00 0.00 C ATOM 382 CG GLN A 27 -9.932 -0.500 -4.584 1.00 0.00 C ATOM 383 CD GLN A 27 -10.967 -0.159 -5.637 1.00 0.00 C ATOM 384 OE1 GLN A 27 -11.380 0.994 -5.767 1.00 0.00 O ATOM 385 NE2 GLN A 27 -11.394 -1.162 -6.396 1.00 0.00 N ATOM 0 H GLN A 27 -9.005 0.694 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.125 -1.306 -2.147 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.219 -0.099 -2.923 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.194 1.248 -3.378 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.947 -0.195 -4.937 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.901 -1.581 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.025 -2.102 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.091 -0.992 -7.121 1.00 0.00 H new ATOM 394 N CYS A 28 -6.889 0.041 -1.565 1.00 0.00 N ATOM 395 CA CYS A 28 -5.506 0.522 -1.659 1.00 0.00 C ATOM 396 C CYS A 28 -5.273 1.407 -2.882 1.00 0.00 C ATOM 397 O CYS A 28 -5.347 0.938 -4.017 1.00 0.00 O ATOM 398 CB CYS A 28 -4.519 -0.650 -1.717 1.00 0.00 C ATOM 399 SG CYS A 28 -3.017 -0.411 -0.709 1.00 0.00 S ATOM 0 H CYS A 28 -7.054 -0.575 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.336 1.116 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.027 -1.555 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.225 -0.813 -2.754 1.00 0.00 H new ATOM 404 N MET A 29 -4.965 2.680 -2.649 1.00 0.00 N ATOM 405 CA MET A 29 -4.692 3.605 -3.748 1.00 0.00 C ATOM 406 C MET A 29 -3.758 4.727 -3.304 1.00 0.00 C ATOM 407 O MET A 29 -3.988 5.376 -2.284 1.00 0.00 O ATOM 408 CB MET A 29 -5.991 4.189 -4.301 1.00 0.00 C ATOM 409 CG MET A 29 -5.954 4.444 -5.798 1.00 0.00 C ATOM 410 SD MET A 29 -6.856 3.196 -6.738 1.00 0.00 S ATOM 411 CE MET A 29 -8.504 3.898 -6.744 1.00 0.00 C ATOM 0 H MET A 29 -4.898 3.093 -1.719 1.00 0.00 H new ATOM 0 HA MET A 29 -4.198 3.041 -4.539 1.00 0.00 H new ATOM 0 HB2 MET A 29 -6.811 3.506 -4.077 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.207 5.125 -3.787 1.00 0.00 H new ATOM 0 HG2 MET A 29 -6.378 5.426 -6.006 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.917 4.467 -6.133 1.00 0.00 H new ATOM 0 HE1 MET A 29 -9.178 3.238 -7.290 1.00 0.00 H new ATOM 0 HE2 MET A 29 -8.856 4.009 -5.718 1.00 0.00 H new ATOM 0 HE3 MET A 29 -8.482 4.875 -7.227 1.00 0.00 H new ATOM 874 N CYS A 59 5.119 -1.729 -4.615 1.00 0.00 N ATOM 875 CA CYS A 59 3.862 -2.352 -5.022 1.00 0.00 C ATOM 876 C CYS A 59 2.972 -2.620 -3.817 1.00 0.00 C ATOM 877 O CYS A 59 3.368 -3.305 -2.875 1.00 0.00 O ATOM 878 CB CYS A 59 4.120 -3.656 -5.775 1.00 0.00 C ATOM 879 SG CYS A 59 3.939 -3.517 -7.583 1.00 0.00 S ATOM 0 HA CYS A 59 3.350 -1.657 -5.687 1.00 0.00 H new ATOM 0 HB2 CYS A 59 5.128 -4.002 -5.547 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.431 -4.417 -5.409 1.00 0.00 H new ATOM 0 HG CYS A 59 4.179 -4.670 -8.133 1.00 0.00 H new ATOM 884 N CYS A 60 1.765 -2.070 -3.856 1.00 0.00 N ATOM 885 CA CYS A 60 0.813 -2.236 -2.767 1.00 0.00 C ATOM 886 C CYS A 60 -0.200 -3.336 -3.070 1.00 0.00 C ATOM 887 O CYS A 60 -0.807 -3.365 -4.140 1.00 0.00 O ATOM 888 CB CYS A 60 0.080 -0.922 -2.501 1.00 0.00 C ATOM 889 SG CYS A 60 1.138 0.557 -2.594 1.00 0.00 S ATOM 0 H CYS A 60 1.422 -1.504 -4.632 1.00 0.00 H new ATOM 0 HA CYS A 60 1.376 -2.527 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.732 -0.820 -3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.375 -0.967 -1.512 1.00 0.00 H new ATOM 894 N VAL A 61 -0.383 -4.227 -2.103 1.00 0.00 N ATOM 895 CA VAL A 61 -1.328 -5.329 -2.228 1.00 0.00 C ATOM 896 C VAL A 61 -1.872 -5.701 -0.853 1.00 0.00 C ATOM 897 O VAL A 61 -1.487 -6.722 -0.284 1.00 0.00 O ATOM 898 CB VAL A 61 -0.674 -6.570 -2.868 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.701 -7.671 -3.074 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.007 -6.204 -4.185 1.00 0.00 C ATOM 0 H VAL A 61 0.117 -4.206 -1.214 1.00 0.00 H new ATOM 0 HA VAL A 61 -2.139 -4.998 -2.877 1.00 0.00 H new ATOM 0 HB VAL A 61 0.093 -6.942 -2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.219 -8.538 -3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.128 -7.954 -2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.493 -7.312 -3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.449 -7.093 -4.621 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.753 -5.804 -4.872 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.762 -5.452 -4.007 1.00 0.00 H new ATOM 910 N ALA A 62 -2.751 -4.849 -0.317 1.00 0.00 N ATOM 911 CA ALA A 62 -3.333 -5.066 1.008 1.00 0.00 C ATOM 912 C ALA A 62 -2.776 -6.296 1.677 1.00 0.00 C ATOM 913 O ALA A 62 -3.148 -7.430 1.376 1.00 0.00 O ATOM 914 CB ALA A 62 -4.849 -5.130 0.949 1.00 0.00 C ATOM 0 H ALA A 62 -3.075 -4.001 -0.783 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.053 -4.205 1.615 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.246 -5.292 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.238 -4.192 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.154 -5.952 0.301 1.00 0.00 H new ATOM 920 N LYS A 63 -1.904 -6.030 2.620 1.00 0.00 N ATOM 921 CA LYS A 63 -1.282 -7.057 3.411 1.00 0.00 C ATOM 922 C LYS A 63 -2.355 -7.953 3.934 1.00 0.00 C ATOM 923 O LYS A 63 -2.268 -9.180 3.883 1.00 0.00 O ATOM 924 CB LYS A 63 -0.584 -6.430 4.597 1.00 0.00 C ATOM 925 CG LYS A 63 -0.430 -4.944 4.488 1.00 0.00 C ATOM 926 CD LYS A 63 0.959 -4.484 4.898 1.00 0.00 C ATOM 927 CE LYS A 63 0.938 -3.795 6.253 1.00 0.00 C ATOM 928 NZ LYS A 63 2.291 -3.326 6.660 1.00 0.00 N ATOM 0 H LYS A 63 -1.606 -5.085 2.860 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.564 -7.607 2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.145 -6.663 5.502 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.402 -6.882 4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.627 -4.633 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.174 -4.455 5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.632 -5.341 4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.354 -3.800 4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.255 -2.946 6.218 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.552 -4.484 7.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.233 -2.862 7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.937 -4.139 6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.650 -2.649 5.957 1.00 0.00 H new ATOM 942 N SER A 64 -3.384 -7.299 4.436 1.00 0.00 N ATOM 943 CA SER A 64 -4.508 -7.994 4.973 1.00 0.00 C ATOM 944 C SER A 64 -5.795 -7.361 4.485 1.00 0.00 C ATOM 945 O SER A 64 -6.018 -6.168 4.663 1.00 0.00 O ATOM 946 CB SER A 64 -4.459 -8.026 6.501 1.00 0.00 C ATOM 947 OG SER A 64 -3.660 -9.103 6.959 1.00 0.00 O ATOM 0 H SER A 64 -3.453 -6.282 4.477 1.00 0.00 H new ATOM 0 HA SER A 64 -4.474 -9.025 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.057 -7.085 6.876 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.469 -8.122 6.899 1.00 0.00 H new ATOM 0 HG SER A 64 -3.641 -9.103 7.939 1.00 0.00 H new ATOM 953 N TYR A 65 -6.627 -8.161 3.843 1.00 0.00 N ATOM 954 CA TYR A 65 -7.878 -7.667 3.301 1.00 0.00 C ATOM 955 C TYR A 65 -9.069 -8.161 4.096 1.00 0.00 C ATOM 956 O TYR A 65 -9.054 -9.267 4.635 1.00 0.00 O ATOM 957 CB TYR A 65 -8.033 -8.131 1.857 1.00 0.00 C ATOM 958 CG TYR A 65 -7.771 -9.609 1.668 1.00 0.00 C ATOM 959 CD1 TYR A 65 -8.603 -10.560 2.246 1.00 0.00 C ATOM 960 CD2 TYR A 65 -6.694 -10.053 0.913 1.00 0.00 C ATOM 961 CE1 TYR A 65 -8.369 -11.911 2.077 1.00 0.00 C ATOM 962 CE2 TYR A 65 -6.453 -11.402 0.738 1.00 0.00 C ATOM 963 CZ TYR A 65 -7.293 -12.326 1.322 1.00 0.00 C ATOM 964 OH TYR A 65 -7.055 -13.670 1.151 1.00 0.00 O ATOM 0 H TYR A 65 -6.459 -9.154 3.685 1.00 0.00 H new ATOM 0 HA TYR A 65 -7.850 -6.579 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -9.043 -7.902 1.516 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -7.348 -7.565 1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -9.447 -10.237 2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.033 -9.332 0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -9.025 -12.637 2.534 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.611 -11.731 0.147 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.259 -13.793 0.592 1.00 0.00 H new ATOM 974 N ASN A 66 -10.126 -7.360 4.120 1.00 0.00 N ATOM 975 CA ASN A 66 -11.341 -7.766 4.801 1.00 0.00 C ATOM 976 C ASN A 66 -12.460 -7.767 3.795 1.00 0.00 C ATOM 977 O ASN A 66 -13.636 -7.594 4.116 1.00 0.00 O ATOM 978 CB ASN A 66 -11.663 -6.849 5.972 1.00 0.00 C ATOM 979 CG ASN A 66 -11.649 -7.577 7.301 1.00 0.00 C ATOM 980 OD1 ASN A 66 -10.601 -7.729 7.928 1.00 0.00 O ATOM 981 ND2 ASN A 66 -12.818 -8.033 7.736 1.00 0.00 N ATOM 0 H ASN A 66 -10.165 -6.440 3.682 1.00 0.00 H new ATOM 0 HA ASN A 66 -11.208 -8.764 5.218 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -10.940 -6.034 6.000 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -12.644 -6.400 5.818 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -12.872 -8.532 8.624 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -13.662 -7.884 7.182 1.00 0.00 H new ATOM 988 N ARG A 67 -12.034 -7.956 2.567 1.00 0.00 N ATOM 989 CA ARG A 67 -12.912 -7.987 1.408 1.00 0.00 C ATOM 990 C ARG A 67 -14.367 -8.066 1.819 1.00 0.00 C ATOM 991 O ARG A 67 -14.896 -9.136 2.116 1.00 0.00 O ATOM 992 CB ARG A 67 -12.565 -9.170 0.528 1.00 0.00 C ATOM 993 CG ARG A 67 -12.382 -10.436 1.327 1.00 0.00 C ATOM 994 CD ARG A 67 -13.039 -11.629 0.651 1.00 0.00 C ATOM 995 NE ARG A 67 -12.269 -12.856 0.832 1.00 0.00 N ATOM 996 CZ ARG A 67 -12.719 -14.063 0.502 1.00 0.00 C ATOM 997 NH1 ARG A 67 -13.922 -14.199 -0.040 1.00 0.00 N ATOM 998 NH2 ARG A 67 -11.965 -15.134 0.711 1.00 0.00 N ATOM 0 H ARG A 67 -11.050 -8.096 2.336 1.00 0.00 H new ATOM 0 HA ARG A 67 -12.766 -7.061 0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -13.355 -9.318 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -11.650 -8.955 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -11.318 -10.633 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -12.806 -10.303 2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -14.041 -11.768 1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -13.151 -11.425 -0.414 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.334 -12.783 1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -14.503 -13.377 -0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -14.266 -15.126 -0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -11.039 -15.032 1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.312 -16.059 0.457 1.00 0.00 H new ATOM 1012 N VAL A 68 -15.001 -6.918 1.813 1.00 0.00 N ATOM 1013 CA VAL A 68 -16.409 -6.815 2.164 1.00 0.00 C ATOM 1014 C VAL A 68 -17.252 -6.838 0.909 1.00 0.00 C ATOM 1015 O VAL A 68 -18.195 -6.062 0.764 1.00 0.00 O ATOM 1016 CB VAL A 68 -16.722 -5.529 2.961 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -15.809 -5.403 4.170 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -16.608 -4.298 2.068 1.00 0.00 C ATOM 0 H VAL A 68 -14.564 -6.030 1.567 1.00 0.00 H new ATOM 0 HA VAL A 68 -16.647 -7.668 2.799 1.00 0.00 H new ATOM 0 HB VAL A 68 -17.749 -5.597 3.319 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -16.050 -4.490 4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -15.951 -6.263 4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -14.771 -5.366 3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -16.833 -3.404 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -15.595 -4.228 1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -17.315 -4.381 1.243 1.00 0.00 H new ATOM 1028 N THR A 69 -16.888 -7.732 0.002 1.00 0.00 N ATOM 1029 CA THR A 69 -17.587 -7.867 -1.269 1.00 0.00 C ATOM 1030 C THR A 69 -18.910 -7.122 -1.242 1.00 0.00 C ATOM 1031 O THR A 69 -19.796 -7.427 -0.443 1.00 0.00 O ATOM 1032 CB THR A 69 -17.824 -9.330 -1.616 1.00 0.00 C ATOM 1033 OG1 THR A 69 -16.593 -10.010 -1.805 1.00 0.00 O ATOM 1034 CG2 THR A 69 -18.649 -9.492 -2.873 1.00 0.00 C ATOM 0 H THR A 69 -16.108 -8.378 0.123 1.00 0.00 H new ATOM 0 HA THR A 69 -16.952 -7.428 -2.038 1.00 0.00 H new ATOM 0 HB THR A 69 -18.370 -9.758 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 69 -16.768 -10.949 -2.026 1.00 0.00 H new ATOM 0 HG21 THR A 69 -18.792 -10.553 -3.080 1.00 0.00 H new ATOM 0 HG22 THR A 69 -19.620 -9.015 -2.735 1.00 0.00 H new ATOM 0 HG23 THR A 69 -18.131 -9.025 -3.711 1.00 0.00 H new ATOM 1042 N VAL A 70 -19.025 -6.131 -2.106 1.00 0.00 N ATOM 1043 CA VAL A 70 -20.227 -5.317 -2.177 1.00 0.00 C ATOM 1044 C VAL A 70 -20.777 -5.240 -3.588 1.00 0.00 C ATOM 1045 O VAL A 70 -20.350 -5.969 -4.483 1.00 0.00 O ATOM 1046 CB VAL A 70 -19.961 -3.887 -1.675 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -21.023 -3.464 -0.673 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -18.574 -3.788 -1.063 1.00 0.00 C ATOM 0 H VAL A 70 -18.298 -5.868 -2.772 1.00 0.00 H new ATOM 0 HA VAL A 70 -20.963 -5.802 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 70 -20.009 -3.209 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -20.817 -2.450 -0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -22.004 -3.494 -1.148 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -21.011 -4.144 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -18.402 -2.770 -0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -18.497 -4.478 -0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -17.826 -4.045 -1.813 1.00 0.00 H new ATOM 1058 N MET A 71 -21.737 -4.348 -3.767 1.00 0.00 N ATOM 1059 CA MET A 71 -22.377 -4.154 -5.059 1.00 0.00 C ATOM 1060 C MET A 71 -22.720 -5.497 -5.690 1.00 0.00 C ATOM 1061 O MET A 71 -23.176 -6.416 -5.008 1.00 0.00 O ATOM 1062 CB MET A 71 -21.468 -3.356 -5.995 1.00 0.00 C ATOM 1063 CG MET A 71 -20.437 -2.512 -5.273 1.00 0.00 C ATOM 1064 SD MET A 71 -21.126 -0.981 -4.615 1.00 0.00 S ATOM 1065 CE MET A 71 -22.185 -0.476 -5.969 1.00 0.00 C ATOM 0 H MET A 71 -22.093 -3.742 -3.028 1.00 0.00 H new ATOM 0 HA MET A 71 -23.298 -3.592 -4.902 1.00 0.00 H new ATOM 0 HB2 MET A 71 -20.955 -4.047 -6.664 1.00 0.00 H new ATOM 0 HB3 MET A 71 -22.083 -2.707 -6.618 1.00 0.00 H new ATOM 0 HG2 MET A 71 -20.006 -3.092 -4.457 1.00 0.00 H new ATOM 0 HG3 MET A 71 -19.624 -2.274 -5.959 1.00 0.00 H new ATOM 0 HE1 MET A 71 -22.443 0.577 -5.856 1.00 0.00 H new ATOM 0 HE2 MET A 71 -21.662 -0.623 -6.914 1.00 0.00 H new ATOM 0 HE3 MET A 71 -23.096 -1.075 -5.962 1.00 0.00 H new ATOM 1075 N GLY A 72 -22.489 -5.611 -6.992 1.00 0.00 N ATOM 1076 CA GLY A 72 -22.770 -6.847 -7.684 1.00 0.00 C ATOM 1077 C GLY A 72 -21.661 -7.868 -7.512 1.00 0.00 C ATOM 1078 O GLY A 72 -21.429 -8.695 -8.393 1.00 0.00 O ATOM 0 H GLY A 72 -22.112 -4.867 -7.579 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -23.706 -7.264 -7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -22.911 -6.643 -8.745 1.00 0.00 H new ATOM 1082 N GLY A 73 -20.973 -7.810 -6.373 1.00 0.00 N ATOM 1083 CA GLY A 73 -19.895 -8.741 -6.111 1.00 0.00 C ATOM 1084 C GLY A 73 -18.538 -8.066 -6.076 1.00 0.00 C ATOM 1085 O GLY A 73 -17.513 -8.707 -6.312 1.00 0.00 O ATOM 0 H GLY A 73 -21.145 -7.134 -5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -20.074 -9.239 -5.158 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -19.893 -9.514 -6.879 1.00 0.00 H new ATOM 1089 N PHE A 74 -18.527 -6.770 -5.775 1.00 0.00 N ATOM 1090 CA PHE A 74 -17.282 -6.016 -5.703 1.00 0.00 C ATOM 1091 C PHE A 74 -16.356 -6.629 -4.661 1.00 0.00 C ATOM 1092 O PHE A 74 -16.706 -7.618 -4.020 1.00 0.00 O ATOM 1093 CB PHE A 74 -17.562 -4.549 -5.368 1.00 0.00 C ATOM 1094 CG PHE A 74 -17.875 -3.708 -6.575 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -18.616 -4.229 -7.624 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -17.430 -2.398 -6.659 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -18.907 -3.459 -8.734 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -17.718 -1.624 -7.766 1.00 0.00 C ATOM 1099 CZ PHE A 74 -18.458 -2.154 -8.805 1.00 0.00 C ATOM 0 H PHE A 74 -19.365 -6.223 -5.578 1.00 0.00 H new ATOM 0 HA PHE A 74 -16.793 -6.060 -6.676 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -18.399 -4.497 -4.672 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -16.695 -4.129 -4.857 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -18.970 -5.248 -7.573 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -16.851 -1.978 -5.850 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -19.485 -3.877 -9.545 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -17.365 -0.605 -7.819 1.00 0.00 H new ATOM 0 HZ PHE A 74 -18.685 -1.550 -9.671 1.00 0.00 H new ATOM 1109 N LYS A 75 -15.173 -6.048 -4.494 1.00 0.00 N ATOM 1110 CA LYS A 75 -14.214 -6.561 -3.523 1.00 0.00 C ATOM 1111 C LYS A 75 -13.144 -5.525 -3.194 1.00 0.00 C ATOM 1112 O LYS A 75 -12.247 -5.266 -3.997 1.00 0.00 O ATOM 1113 CB LYS A 75 -13.554 -7.835 -4.052 1.00 0.00 C ATOM 1114 CG LYS A 75 -14.526 -8.988 -4.241 1.00 0.00 C ATOM 1115 CD LYS A 75 -13.818 -10.331 -4.184 1.00 0.00 C ATOM 1116 CE LYS A 75 -13.483 -10.727 -2.755 1.00 0.00 C ATOM 1117 NZ LYS A 75 -12.053 -10.470 -2.428 1.00 0.00 N ATOM 0 H LYS A 75 -14.857 -5.229 -5.013 1.00 0.00 H new ATOM 0 HA LYS A 75 -14.760 -6.789 -2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -13.072 -7.616 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -12.769 -8.142 -3.361 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -15.294 -8.948 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -15.033 -8.884 -5.200 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -14.450 -11.096 -4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -12.902 -10.286 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -14.119 -10.171 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -13.704 -11.784 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -11.711 -11.199 -1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -11.487 -10.497 -3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -11.961 -9.534 -1.985 1.00 0.00 H new ATOM 1131 N VAL A 76 -13.235 -4.950 -1.999 1.00 0.00 N ATOM 1132 CA VAL A 76 -12.266 -3.957 -1.544 1.00 0.00 C ATOM 1133 C VAL A 76 -11.239 -4.610 -0.690 1.00 0.00 C ATOM 1134 O VAL A 76 -10.495 -3.947 0.034 1.00 0.00 O ATOM 1135 CB VAL A 76 -12.939 -2.875 -0.681 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -13.858 -2.017 -1.534 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -13.713 -3.578 0.430 1.00 0.00 C ATOM 0 H VAL A 76 -13.973 -5.155 -1.325 1.00 0.00 H new ATOM 0 HA VAL A 76 -11.823 -3.508 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 76 -12.192 -2.212 -0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -14.327 -1.256 -0.911 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -13.279 -1.535 -2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -14.628 -2.644 -1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -14.202 -2.834 1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -14.466 -4.233 -0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -13.025 -4.169 1.034 1.00 0.00 H new ATOM 1147 N GLU A 77 -11.246 -5.916 -0.741 1.00 0.00 N ATOM 1148 CA GLU A 77 -10.352 -6.694 0.091 1.00 0.00 C ATOM 1149 C GLU A 77 -10.153 -5.901 1.360 1.00 0.00 C ATOM 1150 O GLU A 77 -9.066 -5.843 1.924 1.00 0.00 O ATOM 1151 CB GLU A 77 -9.021 -6.939 -0.619 1.00 0.00 C ATOM 1152 CG GLU A 77 -8.669 -8.407 -0.764 1.00 0.00 C ATOM 1153 CD GLU A 77 -9.012 -8.957 -2.135 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -9.570 -8.199 -2.954 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -8.722 -10.145 -2.388 1.00 0.00 O ATOM 0 H GLU A 77 -11.856 -6.466 -1.346 1.00 0.00 H new ATOM 0 HA GLU A 77 -10.772 -7.677 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.058 -6.484 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -8.227 -6.437 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -7.603 -8.541 -0.579 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.199 -8.981 -0.004 1.00 0.00 H new ATOM 1162 N ASN A 78 -11.247 -5.243 1.744 1.00 0.00 N ATOM 1163 CA ASN A 78 -11.285 -4.354 2.887 1.00 0.00 C ATOM 1164 C ASN A 78 -9.917 -4.298 3.522 1.00 0.00 C ATOM 1165 O ASN A 78 -9.708 -4.715 4.660 1.00 0.00 O ATOM 1166 CB ASN A 78 -12.335 -4.786 3.887 1.00 0.00 C ATOM 1167 CG ASN A 78 -12.192 -4.053 5.191 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -11.314 -3.205 5.353 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -13.055 -4.368 6.130 1.00 0.00 N ATOM 0 H ASN A 78 -12.140 -5.319 1.258 1.00 0.00 H new ATOM 0 HA ASN A 78 -11.561 -3.356 2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.328 -4.605 3.474 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -12.253 -5.859 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -13.014 -3.903 7.037 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -13.766 -5.077 5.952 1.00 0.00 H new ATOM 1176 N HIS A 79 -8.983 -3.814 2.731 1.00 0.00 N ATOM 1177 CA HIS A 79 -7.604 -3.725 3.129 1.00 0.00 C ATOM 1178 C HIS A 79 -7.427 -3.354 4.573 1.00 0.00 C ATOM 1179 O HIS A 79 -7.496 -2.190 4.961 1.00 0.00 O ATOM 1180 CB HIS A 79 -6.858 -2.755 2.243 1.00 0.00 C ATOM 1181 CG HIS A 79 -6.983 -3.138 0.826 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -7.621 -4.197 0.304 1.00 0.00 N flip ATOM 1183 CD2 HIS A 79 -6.458 -2.438 -0.222 1.00 0.00 C flip ATOM 1184 CE1 HIS A 79 -7.501 -4.166 -1.082 1.00 0.00 C flip ATOM 1185 NE2 HIS A 79 -6.791 -3.083 -1.347 1.00 0.00 N flip ATOM 0 H HIS A 79 -9.166 -3.470 1.788 1.00 0.00 H new ATOM 0 HA HIS A 79 -7.185 -4.724 3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.249 -1.748 2.388 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -5.806 -2.732 2.527 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -8.115 -4.911 0.838 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -5.879 -1.529 -0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -7.902 -4.876 -1.790 1.00 0.00 H new ATOM 1193 N THR A 80 -7.139 -4.363 5.350 1.00 0.00 N ATOM 1194 CA THR A 80 -6.874 -4.176 6.759 1.00 0.00 C ATOM 1195 C THR A 80 -5.456 -3.651 6.898 1.00 0.00 C ATOM 1196 O THR A 80 -5.131 -2.932 7.843 1.00 0.00 O ATOM 1197 CB THR A 80 -7.053 -5.484 7.524 1.00 0.00 C ATOM 1198 OG1 THR A 80 -5.835 -6.204 7.583 1.00 0.00 O ATOM 1199 CG2 THR A 80 -8.096 -6.384 6.904 1.00 0.00 C ATOM 0 H THR A 80 -7.081 -5.331 5.033 1.00 0.00 H new ATOM 0 HA THR A 80 -7.579 -3.462 7.184 1.00 0.00 H new ATOM 0 HB THR A 80 -7.383 -5.200 8.523 1.00 0.00 H new ATOM 0 HG1 THR A 80 -5.734 -6.604 8.472 1.00 0.00 H new ATOM 0 HG21 THR A 80 -8.181 -7.299 7.489 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.058 -5.871 6.891 1.00 0.00 H new ATOM 0 HG23 THR A 80 -7.803 -6.632 5.884 1.00 0.00 H new ATOM 1207 N ALA A 81 -4.619 -4.003 5.919 1.00 0.00 N ATOM 1208 CA ALA A 81 -3.245 -3.559 5.892 1.00 0.00 C ATOM 1209 C ALA A 81 -2.755 -3.541 4.449 1.00 0.00 C ATOM 1210 O ALA A 81 -3.176 -4.369 3.644 1.00 0.00 O ATOM 1211 CB ALA A 81 -2.387 -4.470 6.758 1.00 0.00 C ATOM 0 H ALA A 81 -4.882 -4.599 5.134 1.00 0.00 H new ATOM 0 HA ALA A 81 -3.170 -2.550 6.297 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -1.352 -4.128 6.732 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.752 -4.445 7.785 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -2.442 -5.490 6.378 1.00 0.00 H new ATOM 1217 N CYS A 82 -1.872 -2.605 4.121 1.00 0.00 N ATOM 1218 CA CYS A 82 -1.342 -2.513 2.763 1.00 0.00 C ATOM 1219 C CYS A 82 0.168 -2.342 2.784 1.00 0.00 C ATOM 1220 O CYS A 82 0.696 -1.459 3.459 1.00 0.00 O ATOM 1221 CB CYS A 82 -1.989 -1.362 1.998 1.00 0.00 C ATOM 1222 SG CYS A 82 -3.101 -1.910 0.658 1.00 0.00 S ATOM 0 H CYS A 82 -1.510 -1.905 4.768 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.582 -3.445 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -2.553 -0.744 2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.206 -0.732 1.575 1.00 0.00 H new ATOM 1227 N HIS A 83 0.860 -3.201 2.047 1.00 0.00 N ATOM 1228 CA HIS A 83 2.313 -3.153 1.988 1.00 0.00 C ATOM 1229 C HIS A 83 2.800 -2.828 0.576 1.00 0.00 C ATOM 1230 O HIS A 83 2.649 -3.634 -0.342 1.00 0.00 O ATOM 1231 CB HIS A 83 2.904 -4.488 2.449 1.00 0.00 C ATOM 1232 CG HIS A 83 2.183 -5.683 1.904 1.00 0.00 C ATOM 1233 ND1 HIS A 83 1.353 -5.811 0.841 1.00 0.00 N flip ATOM 1234 CD2 HIS A 83 2.279 -6.941 2.463 1.00 0.00 C flip ATOM 1235 CE1 HIS A 83 0.971 -7.126 0.778 1.00 0.00 C flip ATOM 1236 NE2 HIS A 83 1.542 -7.788 1.766 1.00 0.00 N flip ATOM 0 H HIS A 83 0.438 -3.938 1.483 1.00 0.00 H new ATOM 0 HA HIS A 83 2.650 -2.360 2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 83 3.950 -4.536 2.147 1.00 0.00 H new ATOM 0 HB3 HIS A 83 2.884 -4.528 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 83 2.865 -7.194 3.334 1.00 0.00 H new ATOM 0 HE1 HIS A 83 0.309 -7.552 0.038 1.00 0.00 H new ATOM 0 HE2 HIS A 83 1.433 -8.784 1.959 1.00 0.00 H new ATOM 1245 N CYS A 84 3.388 -1.645 0.408 1.00 0.00 N ATOM 1246 CA CYS A 84 3.898 -1.224 -0.894 1.00 0.00 C ATOM 1247 C CYS A 84 5.329 -1.713 -1.105 1.00 0.00 C ATOM 1248 O CYS A 84 6.281 -1.113 -0.607 1.00 0.00 O ATOM 1249 CB CYS A 84 3.830 0.301 -1.032 1.00 0.00 C ATOM 1250 SG CYS A 84 5.109 1.206 -0.100 1.00 0.00 S ATOM 0 H CYS A 84 3.522 -0.963 1.155 1.00 0.00 H new ATOM 0 HA CYS A 84 3.268 -1.672 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 84 3.916 0.561 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 84 2.849 0.639 -0.699 1.00 0.00 H new ATOM 0 HG CYS A 84 6.187 0.483 -0.029 1.00 0.00 H new