USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 290 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 22 HIS : no HD1:sc= -6.05! C(o=-6.6!,f=-4.6!) USER MOD Set 1.2: A 42 TYR OH : rot 60:sc= -0.578 USER MOD Set 1.3: A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.973 K(o=-0.97,f=0.063) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 18 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.002) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.0138 (180deg=-0.172) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.58 USER MOD Single : A 30 HIS : no HE2:sc= -12.5! C(o=-13!,f=-14!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc=-0.00149 X(o=-0.0015,f=-0.19) USER MOD Single : A 40 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.0079) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.288 2.302 3.827 1.00 0.00 N ATOM 125 CA PRO A 11 8.732 3.504 3.200 1.00 0.00 C ATOM 126 C PRO A 11 7.247 3.680 3.500 1.00 0.00 C ATOM 127 O PRO A 11 6.695 4.769 3.337 1.00 0.00 O ATOM 128 CB PRO A 11 8.950 3.258 1.705 1.00 0.00 C ATOM 129 CG PRO A 11 9.004 1.776 1.569 1.00 0.00 C ATOM 130 CD PRO A 11 9.631 1.266 2.838 1.00 0.00 C ATOM 0 HA PRO A 11 9.206 4.413 3.570 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.139 3.681 1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.874 3.721 1.358 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.006 1.360 1.432 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.592 1.485 0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.231 0.292 3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.710 1.150 2.735 1.00 0.00 H new ATOM 138 N CYS A 12 6.605 2.603 3.940 1.00 0.00 N ATOM 139 CA CYS A 12 5.184 2.638 4.262 1.00 0.00 C ATOM 140 C CYS A 12 4.864 3.812 5.183 1.00 0.00 C ATOM 141 O CYS A 12 3.871 4.513 4.990 1.00 0.00 O ATOM 142 CB CYS A 12 4.758 1.326 4.924 1.00 0.00 C ATOM 143 SG CYS A 12 4.488 -0.044 3.753 1.00 0.00 S ATOM 0 H CYS A 12 7.047 1.695 4.082 1.00 0.00 H new ATOM 0 HA CYS A 12 4.629 2.766 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.521 1.030 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.839 1.496 5.486 1.00 0.00 H new ATOM 148 N ASN A 13 5.713 4.020 6.185 1.00 0.00 N ATOM 149 CA ASN A 13 5.521 5.109 7.136 1.00 0.00 C ATOM 150 C ASN A 13 6.474 6.263 6.841 1.00 0.00 C ATOM 151 O ASN A 13 6.644 7.165 7.661 1.00 0.00 O ATOM 152 CB ASN A 13 5.734 4.608 8.566 1.00 0.00 C ATOM 153 CG ASN A 13 7.162 4.162 8.815 1.00 0.00 C ATOM 154 OD1 ASN A 13 7.943 4.869 9.453 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.511 2.984 8.310 1.00 0.00 N ATOM 0 H ASN A 13 6.540 3.449 6.359 1.00 0.00 H new ATOM 0 HA ASN A 13 4.498 5.472 7.034 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.476 5.401 9.268 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.057 3.776 8.761 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.459 2.632 8.444 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.831 2.431 7.788 1.00 0.00 H new ATOM 162 N ALA A 14 7.092 6.227 5.665 1.00 0.00 N ATOM 163 CA ALA A 14 8.026 7.271 5.261 1.00 0.00 C ATOM 164 C ALA A 14 7.394 8.206 4.236 1.00 0.00 C ATOM 165 O ALA A 14 7.216 9.396 4.495 1.00 0.00 O ATOM 166 CB ALA A 14 9.298 6.653 4.700 1.00 0.00 C ATOM 0 H ALA A 14 6.963 5.486 4.976 1.00 0.00 H new ATOM 0 HA ALA A 14 8.279 7.859 6.143 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.986 7.444 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.767 6.031 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.053 6.040 3.833 1.00 0.00 H new ATOM 172 N GLU A 15 7.056 7.660 3.072 1.00 0.00 N ATOM 173 CA GLU A 15 6.445 8.448 2.008 1.00 0.00 C ATOM 174 C GLU A 15 5.124 7.827 1.561 1.00 0.00 C ATOM 175 O GLU A 15 4.239 8.518 1.058 1.00 0.00 O ATOM 176 CB GLU A 15 7.397 8.561 0.816 1.00 0.00 C ATOM 177 CG GLU A 15 8.504 9.582 1.015 1.00 0.00 C ATOM 178 CD GLU A 15 8.110 10.969 0.545 1.00 0.00 C ATOM 179 OE1 GLU A 15 7.745 11.111 -0.641 1.00 0.00 O ATOM 180 OE2 GLU A 15 8.167 11.911 1.362 1.00 0.00 O ATOM 0 H GLU A 15 7.195 6.676 2.842 1.00 0.00 H new ATOM 0 HA GLU A 15 6.244 9.445 2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.844 7.585 0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.824 8.828 -0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.770 9.622 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.393 9.258 0.474 1.00 0.00 H new ATOM 187 N PHE A 16 5.000 6.517 1.748 1.00 0.00 N ATOM 188 CA PHE A 16 3.789 5.801 1.364 1.00 0.00 C ATOM 189 C PHE A 16 2.785 5.775 2.513 1.00 0.00 C ATOM 190 O PHE A 16 1.862 4.961 2.524 1.00 0.00 O ATOM 191 CB PHE A 16 4.130 4.372 0.936 1.00 0.00 C ATOM 192 CG PHE A 16 4.896 4.299 -0.354 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.238 4.640 -0.398 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.274 3.888 -1.521 1.00 0.00 C ATOM 195 CE1 PHE A 16 6.945 4.574 -1.584 1.00 0.00 C ATOM 196 CE2 PHE A 16 4.976 3.819 -2.710 1.00 0.00 C ATOM 197 CZ PHE A 16 6.313 4.162 -2.741 1.00 0.00 C ATOM 0 H PHE A 16 5.723 5.930 2.163 1.00 0.00 H new ATOM 0 HA PHE A 16 3.337 6.326 0.523 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.714 3.895 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.207 3.802 0.834 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.737 4.961 0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.228 3.618 -1.502 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.990 4.844 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.479 3.497 -3.613 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.864 4.108 -3.668 1.00 0.00 H new ATOM 207 N GLN A 17 2.974 6.670 3.476 1.00 0.00 N ATOM 208 CA GLN A 17 2.086 6.749 4.630 1.00 0.00 C ATOM 209 C GLN A 17 0.664 7.095 4.200 1.00 0.00 C ATOM 210 O GLN A 17 -0.296 6.454 4.625 1.00 0.00 O ATOM 211 CB GLN A 17 2.598 7.792 5.625 1.00 0.00 C ATOM 212 CG GLN A 17 2.072 7.596 7.037 1.00 0.00 C ATOM 213 CD GLN A 17 2.592 8.641 8.004 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.346 9.537 7.622 1.00 0.00 O ATOM 215 NE2 GLN A 17 2.191 8.533 9.265 1.00 0.00 N ATOM 0 H GLN A 17 3.734 7.351 3.481 1.00 0.00 H new ATOM 0 HA GLN A 17 2.073 5.772 5.113 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.687 7.759 5.644 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.315 8.785 5.275 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.983 7.630 7.023 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.355 6.605 7.392 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.566 7.775 9.538 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.508 9.208 9.961 1.00 0.00 H new ATOM 224 N ASN A 18 0.538 8.112 3.355 1.00 0.00 N ATOM 225 CA ASN A 18 -0.767 8.544 2.868 1.00 0.00 C ATOM 226 C ASN A 18 -1.292 7.590 1.799 1.00 0.00 C ATOM 227 O ASN A 18 -2.501 7.408 1.654 1.00 0.00 O ATOM 228 CB ASN A 18 -0.680 9.963 2.302 1.00 0.00 C ATOM 229 CG ASN A 18 -2.038 10.630 2.202 1.00 0.00 C ATOM 230 OD1 ASN A 18 -2.443 11.082 1.130 1.00 0.00 O ATOM 231 ND2 ASN A 18 -2.750 10.695 3.321 1.00 0.00 N ATOM 0 H ASN A 18 1.323 8.653 2.993 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.461 8.537 3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.029 10.565 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.221 9.930 1.314 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.671 11.132 3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.376 10.307 4.187 1.00 0.00 H new ATOM 238 N PHE A 19 -0.375 6.984 1.053 1.00 0.00 N ATOM 239 CA PHE A 19 -0.744 6.049 -0.003 1.00 0.00 C ATOM 240 C PHE A 19 -1.863 5.120 0.460 1.00 0.00 C ATOM 241 O PHE A 19 -2.952 5.107 -0.116 1.00 0.00 O ATOM 242 CB PHE A 19 0.472 5.225 -0.433 1.00 0.00 C ATOM 243 CG PHE A 19 0.294 4.540 -1.758 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.167 5.243 -2.859 1.00 0.00 C ATOM 245 CD2 PHE A 19 0.589 3.194 -1.901 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.332 4.616 -4.080 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.427 2.562 -3.120 1.00 0.00 C ATOM 248 CZ PHE A 19 -0.035 3.273 -4.210 1.00 0.00 C ATOM 0 H PHE A 19 0.630 7.124 1.160 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.103 6.626 -0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.343 5.878 -0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.681 4.475 0.330 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.400 6.293 -2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.949 2.633 -1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.692 5.175 -4.931 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.662 1.513 -3.220 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.164 2.780 -5.162 1.00 0.00 H new ATOM 258 N CYS A 20 -1.587 4.345 1.503 1.00 0.00 N ATOM 259 CA CYS A 20 -2.569 3.412 2.044 1.00 0.00 C ATOM 260 C CYS A 20 -3.628 4.149 2.859 1.00 0.00 C ATOM 261 O CYS A 20 -3.393 4.518 4.011 1.00 0.00 O ATOM 262 CB CYS A 20 -1.878 2.361 2.915 1.00 0.00 C ATOM 263 SG CYS A 20 -0.269 1.801 2.270 1.00 0.00 S ATOM 0 H CYS A 20 -0.691 4.344 1.991 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.061 2.915 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.734 2.771 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.537 1.499 3.016 1.00 0.00 H new ATOM 268 N ILE A 21 -4.792 4.359 2.255 1.00 0.00 N ATOM 269 CA ILE A 21 -5.887 5.050 2.925 1.00 0.00 C ATOM 270 C ILE A 21 -6.524 4.165 3.990 1.00 0.00 C ATOM 271 O ILE A 21 -6.602 4.542 5.160 1.00 0.00 O ATOM 272 CB ILE A 21 -6.971 5.491 1.924 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.372 6.422 0.867 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.117 6.176 2.652 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.159 6.456 -0.424 1.00 0.00 C ATOM 0 H ILE A 21 -5.002 4.061 1.302 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.460 5.934 3.398 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.362 4.606 1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.314 7.431 1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.351 6.106 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.875 6.482 1.931 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.557 5.484 3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.741 7.054 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.677 7.136 -1.126 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.195 5.455 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.173 6.801 -0.223 1.00 0.00 H new ATOM 287 N HIS A 22 -6.979 2.986 3.578 1.00 0.00 N ATOM 288 CA HIS A 22 -7.608 2.045 4.499 1.00 0.00 C ATOM 289 C HIS A 22 -7.042 0.641 4.311 1.00 0.00 C ATOM 290 O HIS A 22 -7.600 -0.170 3.573 1.00 0.00 O ATOM 291 CB HIS A 22 -9.123 2.030 4.289 1.00 0.00 C ATOM 292 CG HIS A 22 -9.800 3.295 4.717 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.980 3.642 6.039 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.340 4.300 3.989 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.604 4.805 6.106 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.833 5.226 4.875 1.00 0.00 N ATOM 0 H HIS A 22 -6.924 2.659 2.613 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.393 2.371 5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.333 1.854 3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.550 1.194 4.843 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.376 4.362 2.911 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.880 5.323 7.013 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.300 6.097 4.624 1.00 0.00 H new ATOM 305 N GLY A 23 -5.931 0.361 4.985 1.00 0.00 N ATOM 306 CA GLY A 23 -5.308 -0.946 4.878 1.00 0.00 C ATOM 307 C GLY A 23 -3.953 -0.999 5.557 1.00 0.00 C ATOM 308 O GLY A 23 -3.378 0.036 5.890 1.00 0.00 O ATOM 0 H GLY A 23 -5.451 1.015 5.603 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.963 -1.695 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.194 -1.206 3.826 1.00 0.00 H new ATOM 312 N GLU A 24 -3.444 -2.210 5.763 1.00 0.00 N ATOM 313 CA GLU A 24 -2.150 -2.393 6.410 1.00 0.00 C ATOM 314 C GLU A 24 -1.021 -2.372 5.383 1.00 0.00 C ATOM 315 O GLU A 24 -1.088 -3.048 4.356 1.00 0.00 O ATOM 316 CB GLU A 24 -2.125 -3.712 7.185 1.00 0.00 C ATOM 317 CG GLU A 24 -1.203 -3.690 8.393 1.00 0.00 C ATOM 318 CD GLU A 24 -1.541 -2.575 9.364 1.00 0.00 C ATOM 319 OE1 GLU A 24 -2.720 -2.167 9.413 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.625 -2.111 10.075 1.00 0.00 O ATOM 0 H GLU A 24 -3.907 -3.077 5.492 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.000 -1.568 7.106 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.136 -3.949 7.515 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.812 -4.512 6.514 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.264 -4.648 8.910 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.173 -3.574 8.057 1.00 0.00 H new ATOM 327 N CYS A 25 0.015 -1.591 5.668 1.00 0.00 N ATOM 328 CA CYS A 25 1.159 -1.480 4.770 1.00 0.00 C ATOM 329 C CYS A 25 2.301 -2.381 5.231 1.00 0.00 C ATOM 330 O CYS A 25 2.575 -2.494 6.426 1.00 0.00 O ATOM 331 CB CYS A 25 1.637 -0.028 4.698 1.00 0.00 C ATOM 332 SG CYS A 25 2.520 0.387 3.159 1.00 0.00 S ATOM 0 H CYS A 25 0.086 -1.025 6.514 1.00 0.00 H new ATOM 0 HA CYS A 25 0.844 -1.802 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.776 0.633 4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.293 0.170 5.546 1.00 0.00 H new ATOM 337 N LYS A 26 2.965 -3.020 4.274 1.00 0.00 N ATOM 338 CA LYS A 26 4.079 -3.910 4.578 1.00 0.00 C ATOM 339 C LYS A 26 5.113 -3.891 3.457 1.00 0.00 C ATOM 340 O LYS A 26 4.826 -4.289 2.328 1.00 0.00 O ATOM 341 CB LYS A 26 3.573 -5.338 4.796 1.00 0.00 C ATOM 342 CG LYS A 26 4.652 -6.302 5.257 1.00 0.00 C ATOM 343 CD LYS A 26 4.911 -6.178 6.749 1.00 0.00 C ATOM 344 CE LYS A 26 3.894 -6.967 7.559 1.00 0.00 C ATOM 345 NZ LYS A 26 4.112 -8.435 7.443 1.00 0.00 N ATOM 0 H LYS A 26 2.751 -2.938 3.280 1.00 0.00 H new ATOM 0 HA LYS A 26 4.555 -3.556 5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.772 -5.322 5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.141 -5.707 3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.353 -7.324 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.574 -6.106 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.915 -6.536 6.976 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.874 -5.128 7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.956 -6.672 8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.888 -6.721 7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.607 -8.923 8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.753 -8.768 6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.129 -8.641 7.512 1.00 0.00 H new ATOM 359 N TYR A 27 6.316 -3.429 3.776 1.00 0.00 N ATOM 360 CA TYR A 27 7.393 -3.357 2.795 1.00 0.00 C ATOM 361 C TYR A 27 8.202 -4.651 2.780 1.00 0.00 C ATOM 362 O TYR A 27 8.629 -5.141 3.826 1.00 0.00 O ATOM 363 CB TYR A 27 8.310 -2.172 3.099 1.00 0.00 C ATOM 364 CG TYR A 27 9.542 -2.119 2.223 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.464 -1.676 0.908 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.782 -2.511 2.710 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.587 -1.627 0.104 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.910 -2.464 1.914 1.00 0.00 C ATOM 369 CZ TYR A 27 11.807 -2.022 0.611 1.00 0.00 C ATOM 370 OH TYR A 27 12.927 -1.973 -0.186 1.00 0.00 O ATOM 0 H TYR A 27 6.571 -3.098 4.707 1.00 0.00 H new ATOM 0 HA TYR A 27 6.946 -3.217 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.747 -1.247 2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.619 -2.221 4.143 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.510 -1.365 0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.866 -2.859 3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.509 -1.281 -0.916 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.867 -2.771 2.309 1.00 0.00 H new ATOM 0 HH TYR A 27 13.705 -2.284 0.323 1.00 0.00 H new ATOM 380 N ILE A 28 8.409 -5.197 1.587 1.00 0.00 N ATOM 381 CA ILE A 28 9.169 -6.432 1.434 1.00 0.00 C ATOM 382 C ILE A 28 10.612 -6.144 1.035 1.00 0.00 C ATOM 383 O ILE A 28 10.878 -5.239 0.244 1.00 0.00 O ATOM 384 CB ILE A 28 8.532 -7.357 0.380 1.00 0.00 C ATOM 385 CG1 ILE A 28 7.033 -7.514 0.647 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.220 -8.714 0.382 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.183 -6.478 -0.054 1.00 0.00 C ATOM 0 H ILE A 28 8.061 -4.804 0.712 1.00 0.00 H new ATOM 0 HA ILE A 28 9.156 -6.933 2.402 1.00 0.00 H new ATOM 0 HB ILE A 28 8.662 -6.906 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.717 -8.507 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.855 -7.452 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.759 -9.357 -0.368 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.277 -8.586 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.117 -9.173 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.132 -6.650 0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.471 -5.482 0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.332 -6.554 -1.131 1.00 0.00 H new ATOM 399 N GLU A 29 11.539 -6.921 1.586 1.00 0.00 N ATOM 400 CA GLU A 29 12.956 -6.749 1.286 1.00 0.00 C ATOM 401 C GLU A 29 13.352 -7.555 0.053 1.00 0.00 C ATOM 402 O GLU A 29 13.789 -6.995 -0.954 1.00 0.00 O ATOM 403 CB GLU A 29 13.808 -7.175 2.483 1.00 0.00 C ATOM 404 CG GLU A 29 15.124 -6.423 2.592 1.00 0.00 C ATOM 405 CD GLU A 29 16.219 -7.037 1.741 1.00 0.00 C ATOM 406 OE1 GLU A 29 16.473 -8.251 1.887 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.821 -6.304 0.929 1.00 0.00 O ATOM 0 H GLU A 29 11.335 -7.675 2.242 1.00 0.00 H new ATOM 0 HA GLU A 29 13.133 -5.693 1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.236 -7.023 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.014 -8.243 2.410 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.972 -5.387 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.444 -6.408 3.634 1.00 0.00 H new ATOM 414 N HIS A 30 13.198 -8.872 0.138 1.00 0.00 N ATOM 415 CA HIS A 30 13.539 -9.756 -0.970 1.00 0.00 C ATOM 416 C HIS A 30 13.015 -9.199 -2.290 1.00 0.00 C ATOM 417 O HIS A 30 13.511 -9.546 -3.363 1.00 0.00 O ATOM 418 CB HIS A 30 12.969 -11.154 -0.730 1.00 0.00 C ATOM 419 CG HIS A 30 11.549 -11.307 -1.181 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.468 -11.046 -0.364 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.034 -11.695 -2.371 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.350 -11.269 -1.033 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.666 -11.663 -2.253 1.00 0.00 N ATOM 0 H HIS A 30 12.839 -9.351 0.964 1.00 0.00 H new ATOM 0 HA HIS A 30 14.625 -9.821 -1.029 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.588 -11.884 -1.251 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.031 -11.385 0.333 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.523 -10.730 0.604 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.595 -11.977 -3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.348 -11.149 -0.647 1.00 0.00 H new ATOM 432 N LEU A 31 12.009 -8.336 -2.205 1.00 0.00 N ATOM 433 CA LEU A 31 11.416 -7.732 -3.392 1.00 0.00 C ATOM 434 C LEU A 31 11.645 -6.224 -3.408 1.00 0.00 C ATOM 435 O LEU A 31 11.544 -5.582 -4.453 1.00 0.00 O ATOM 436 CB LEU A 31 9.917 -8.032 -3.447 1.00 0.00 C ATOM 437 CG LEU A 31 9.515 -9.311 -4.182 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.095 -9.713 -3.816 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.648 -9.126 -5.687 1.00 0.00 C ATOM 0 H LEU A 31 11.587 -8.039 -1.325 1.00 0.00 H new ATOM 0 HA LEU A 31 11.899 -8.164 -4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.541 -8.090 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.416 -7.190 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 31 10.188 -10.111 -3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.826 -10.625 -4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.032 -9.888 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.407 -8.914 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.358 -10.046 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.999 -8.313 -6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.682 -8.886 -5.934 1.00 0.00 H new ATOM 451 N GLU A 32 11.956 -5.665 -2.242 1.00 0.00 N ATOM 452 CA GLU A 32 12.200 -4.233 -2.124 1.00 0.00 C ATOM 453 C GLU A 32 11.035 -3.432 -2.697 1.00 0.00 C ATOM 454 O GLU A 32 11.233 -2.407 -3.348 1.00 0.00 O ATOM 455 CB GLU A 32 13.497 -3.853 -2.842 1.00 0.00 C ATOM 456 CG GLU A 32 14.738 -4.482 -2.232 1.00 0.00 C ATOM 457 CD GLU A 32 16.020 -3.844 -2.728 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.512 -4.257 -3.799 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.532 -2.932 -2.046 1.00 0.00 O ATOM 0 H GLU A 32 12.045 -6.182 -1.367 1.00 0.00 H new ATOM 0 HA GLU A 32 12.296 -3.994 -1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.425 -4.153 -3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.606 -2.769 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.689 -4.394 -1.147 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.753 -5.547 -2.465 1.00 0.00 H new ATOM 466 N ALA A 33 9.819 -3.909 -2.451 1.00 0.00 N ATOM 467 CA ALA A 33 8.622 -3.238 -2.941 1.00 0.00 C ATOM 468 C ALA A 33 7.639 -2.969 -1.806 1.00 0.00 C ATOM 469 O ALA A 33 7.633 -3.674 -0.797 1.00 0.00 O ATOM 470 CB ALA A 33 7.959 -4.069 -4.030 1.00 0.00 C ATOM 0 H ALA A 33 9.637 -4.758 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 33 8.921 -2.278 -3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.066 -3.556 -4.387 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.655 -4.205 -4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.681 -5.042 -3.626 1.00 0.00 H new ATOM 476 N VAL A 34 6.810 -1.944 -1.977 1.00 0.00 N ATOM 477 CA VAL A 34 5.823 -1.583 -0.967 1.00 0.00 C ATOM 478 C VAL A 34 4.405 -1.748 -1.501 1.00 0.00 C ATOM 479 O VAL A 34 4.138 -1.497 -2.677 1.00 0.00 O ATOM 480 CB VAL A 34 6.015 -0.131 -0.490 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.832 0.840 -1.647 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.050 0.189 0.642 1.00 0.00 C ATOM 0 H VAL A 34 6.803 -1.349 -2.806 1.00 0.00 H new ATOM 0 HA VAL A 34 5.971 -2.258 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 34 7.032 -0.022 -0.113 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.971 1.861 -1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.566 0.623 -2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.828 0.733 -2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.199 1.219 0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.025 0.064 0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.234 -0.486 1.478 1.00 0.00 H new ATOM 492 N THR A 35 3.495 -2.172 -0.628 1.00 0.00 N ATOM 493 CA THR A 35 2.103 -2.371 -1.011 1.00 0.00 C ATOM 494 C THR A 35 1.165 -2.068 0.150 1.00 0.00 C ATOM 495 O THR A 35 1.600 -1.928 1.294 1.00 0.00 O ATOM 496 CB THR A 35 1.855 -3.813 -1.494 1.00 0.00 C ATOM 497 OG1 THR A 35 0.523 -3.935 -2.006 1.00 0.00 O ATOM 498 CG2 THR A 35 2.062 -4.806 -0.361 1.00 0.00 C ATOM 0 H THR A 35 3.698 -2.384 0.349 1.00 0.00 H new ATOM 0 HA THR A 35 1.898 -1.681 -1.829 1.00 0.00 H new ATOM 0 HB THR A 35 2.570 -4.036 -2.286 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.373 -4.854 -2.313 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.881 -5.817 -0.726 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.085 -4.730 0.007 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.368 -4.583 0.449 1.00 0.00 H new ATOM 506 N CYS A 36 -0.126 -1.967 -0.149 1.00 0.00 N ATOM 507 CA CYS A 36 -1.128 -1.680 0.871 1.00 0.00 C ATOM 508 C CYS A 36 -2.194 -2.772 0.909 1.00 0.00 C ATOM 509 O CYS A 36 -3.028 -2.873 0.009 1.00 0.00 O ATOM 510 CB CYS A 36 -1.782 -0.323 0.605 1.00 0.00 C ATOM 511 SG CYS A 36 -0.599 1.052 0.439 1.00 0.00 S ATOM 0 H CYS A 36 -0.503 -2.080 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.627 -1.651 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.375 -0.390 -0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.472 -0.098 1.418 1.00 0.00 H new ATOM 516 N LYS A 37 -2.160 -3.588 1.957 1.00 0.00 N ATOM 517 CA LYS A 37 -3.122 -4.672 2.116 1.00 0.00 C ATOM 518 C LYS A 37 -4.529 -4.123 2.332 1.00 0.00 C ATOM 519 O LYS A 37 -4.810 -3.492 3.352 1.00 0.00 O ATOM 520 CB LYS A 37 -2.725 -5.566 3.292 1.00 0.00 C ATOM 521 CG LYS A 37 -3.475 -6.887 3.332 1.00 0.00 C ATOM 522 CD LYS A 37 -2.863 -7.844 4.341 1.00 0.00 C ATOM 523 CE LYS A 37 -1.570 -8.453 3.820 1.00 0.00 C ATOM 524 NZ LYS A 37 -1.827 -9.582 2.883 1.00 0.00 N ATOM 0 H LYS A 37 -1.475 -3.519 2.710 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.119 -5.264 1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.655 -5.767 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.903 -5.028 4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.519 -6.706 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.463 -7.344 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.667 -7.315 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.574 -8.638 4.569 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.986 -7.686 3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.971 -8.807 4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.921 -9.970 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.363 -10.326 3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.377 -9.240 2.069 1.00 0.00 H new ATOM 538 N CYS A 38 -5.410 -4.368 1.368 1.00 0.00 N ATOM 539 CA CYS A 38 -6.788 -3.900 1.454 1.00 0.00 C ATOM 540 C CYS A 38 -7.662 -4.912 2.188 1.00 0.00 C ATOM 541 O CYS A 38 -7.666 -6.098 1.858 1.00 0.00 O ATOM 542 CB CYS A 38 -7.350 -3.645 0.054 1.00 0.00 C ATOM 543 SG CYS A 38 -6.198 -2.783 -1.064 1.00 0.00 S ATOM 0 H CYS A 38 -5.194 -4.888 0.518 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.794 -2.966 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.628 -4.599 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.263 -3.056 0.142 1.00 0.00 H new ATOM 548 N GLN A 39 -8.400 -4.435 3.185 1.00 0.00 N ATOM 549 CA GLN A 39 -9.278 -5.298 3.966 1.00 0.00 C ATOM 550 C GLN A 39 -10.333 -5.950 3.078 1.00 0.00 C ATOM 551 O GLN A 39 -10.413 -5.663 1.884 1.00 0.00 O ATOM 552 CB GLN A 39 -9.956 -4.499 5.080 1.00 0.00 C ATOM 553 CG GLN A 39 -9.005 -4.068 6.185 1.00 0.00 C ATOM 554 CD GLN A 39 -9.709 -3.855 7.511 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.418 -4.735 7.999 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.516 -2.681 8.101 1.00 0.00 N ATOM 0 H GLN A 39 -8.407 -3.456 3.471 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.668 -6.084 4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.423 -3.614 4.648 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.754 -5.101 5.514 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.229 -4.824 6.307 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.506 -3.145 5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.920 -1.981 7.660 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.964 -2.480 8.995 1.00 0.00 H new ATOM 565 N GLN A 40 -11.138 -6.827 3.669 1.00 0.00 N ATOM 566 CA GLN A 40 -12.186 -7.519 2.930 1.00 0.00 C ATOM 567 C GLN A 40 -13.111 -6.524 2.236 1.00 0.00 C ATOM 568 O GLN A 40 -13.533 -6.743 1.101 1.00 0.00 O ATOM 569 CB GLN A 40 -12.995 -8.415 3.869 1.00 0.00 C ATOM 570 CG GLN A 40 -14.241 -9.004 3.226 1.00 0.00 C ATOM 571 CD GLN A 40 -13.931 -10.182 2.324 1.00 0.00 C ATOM 572 OE1 GLN A 40 -14.310 -10.197 1.152 1.00 0.00 O ATOM 573 NE2 GLN A 40 -13.239 -11.177 2.866 1.00 0.00 N ATOM 0 H GLN A 40 -11.084 -7.075 4.657 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.711 -8.137 2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.359 -9.228 4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.287 -7.838 4.746 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.933 -9.321 4.006 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.746 -8.231 2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.945 -11.122 3.841 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.001 -11.996 2.307 1.00 0.00 H new ATOM 582 N GLU A 41 -13.421 -5.431 2.926 1.00 0.00 N ATOM 583 CA GLU A 41 -14.297 -4.404 2.376 1.00 0.00 C ATOM 584 C GLU A 41 -13.565 -3.568 1.330 1.00 0.00 C ATOM 585 O GLU A 41 -14.118 -3.247 0.277 1.00 0.00 O ATOM 586 CB GLU A 41 -14.823 -3.499 3.492 1.00 0.00 C ATOM 587 CG GLU A 41 -15.702 -4.221 4.499 1.00 0.00 C ATOM 588 CD GLU A 41 -14.989 -5.380 5.169 1.00 0.00 C ATOM 589 OE1 GLU A 41 -13.819 -5.206 5.569 1.00 0.00 O ATOM 590 OE2 GLU A 41 -15.603 -6.461 5.294 1.00 0.00 O ATOM 0 H GLU A 41 -13.079 -5.234 3.866 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.139 -4.901 1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.977 -3.053 4.015 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.391 -2.681 3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.033 -3.514 5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.596 -4.590 3.997 1.00 0.00 H new ATOM 597 N TYR A 42 -12.319 -3.218 1.628 1.00 0.00 N ATOM 598 CA TYR A 42 -11.511 -2.416 0.716 1.00 0.00 C ATOM 599 C TYR A 42 -10.824 -3.299 -0.322 1.00 0.00 C ATOM 600 O TYR A 42 -10.813 -4.524 -0.202 1.00 0.00 O ATOM 601 CB TYR A 42 -10.465 -1.618 1.496 1.00 0.00 C ATOM 602 CG TYR A 42 -11.060 -0.561 2.399 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.506 -0.881 3.675 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.176 0.757 1.976 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.050 0.080 4.504 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.718 1.726 2.798 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.154 1.383 4.061 1.00 0.00 C ATOM 608 OH TYR A 42 -12.696 2.344 4.883 1.00 0.00 O ATOM 0 H TYR A 42 -11.846 -3.477 2.494 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.173 -1.723 0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.870 -2.305 2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.784 -1.141 0.791 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.426 -1.900 4.025 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.837 1.029 0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.392 -0.186 5.493 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.800 2.746 2.454 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.163 2.412 5.702 1.00 0.00 H new ATOM 618 N PHE A 43 -10.251 -2.666 -1.340 1.00 0.00 N ATOM 619 CA PHE A 43 -9.561 -3.392 -2.400 1.00 0.00 C ATOM 620 C PHE A 43 -8.793 -2.433 -3.305 1.00 0.00 C ATOM 621 O PHE A 43 -9.020 -1.224 -3.282 1.00 0.00 O ATOM 622 CB PHE A 43 -10.562 -4.201 -3.228 1.00 0.00 C ATOM 623 CG PHE A 43 -11.773 -3.413 -3.642 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.793 -3.161 -2.738 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.891 -2.926 -4.933 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.908 -2.437 -3.116 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.004 -2.201 -5.316 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.013 -1.956 -4.406 1.00 0.00 C ATOM 0 H PHE A 43 -10.251 -1.652 -1.454 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.849 -4.074 -1.935 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.062 -4.579 -4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.883 -5.068 -2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.716 -3.534 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.105 -3.115 -5.649 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.697 -2.248 -2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.084 -1.827 -6.326 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.883 -1.389 -4.703 1.00 0.00 H new ATOM 638 N GLY A 44 -7.881 -2.983 -4.102 1.00 0.00 N ATOM 639 CA GLY A 44 -7.092 -2.163 -5.003 1.00 0.00 C ATOM 640 C GLY A 44 -5.655 -2.016 -4.544 1.00 0.00 C ATOM 641 O GLY A 44 -5.164 -2.822 -3.755 1.00 0.00 O ATOM 0 H GLY A 44 -7.675 -3.981 -4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.109 -2.604 -6.000 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.547 -1.176 -5.084 1.00 0.00 H new ATOM 645 N GLU A 45 -4.979 -0.985 -5.041 1.00 0.00 N ATOM 646 CA GLU A 45 -3.589 -0.738 -4.679 1.00 0.00 C ATOM 647 C GLU A 45 -3.497 0.221 -3.495 1.00 0.00 C ATOM 648 O GLU A 45 -2.554 0.161 -2.706 1.00 0.00 O ATOM 649 CB GLU A 45 -2.821 -0.166 -5.872 1.00 0.00 C ATOM 650 CG GLU A 45 -3.153 1.287 -6.170 1.00 0.00 C ATOM 651 CD GLU A 45 -4.302 1.433 -7.149 1.00 0.00 C ATOM 652 OE1 GLU A 45 -4.105 1.130 -8.344 1.00 0.00 O ATOM 653 OE2 GLU A 45 -5.398 1.851 -6.720 1.00 0.00 O ATOM 0 H GLU A 45 -5.372 -0.308 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.142 -1.689 -4.390 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.752 -0.254 -5.681 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.037 -0.768 -6.755 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.406 1.796 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.270 1.782 -6.575 1.00 0.00 H new ATOM 660 N ARG A 46 -4.483 1.104 -3.379 1.00 0.00 N ATOM 661 CA ARG A 46 -4.514 2.077 -2.293 1.00 0.00 C ATOM 662 C ARG A 46 -5.477 1.636 -1.195 1.00 0.00 C ATOM 663 O ARG A 46 -5.224 1.850 -0.009 1.00 0.00 O ATOM 664 CB ARG A 46 -4.923 3.452 -2.824 1.00 0.00 C ATOM 665 CG ARG A 46 -3.749 4.306 -3.274 1.00 0.00 C ATOM 666 CD ARG A 46 -4.188 5.719 -3.624 1.00 0.00 C ATOM 667 NE ARG A 46 -3.067 6.654 -3.634 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.206 7.967 -3.783 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.413 8.496 -3.934 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.138 8.753 -3.781 1.00 0.00 N ATOM 0 H ARG A 46 -5.271 1.166 -4.023 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.512 2.142 -1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.607 3.319 -3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.471 3.984 -2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.000 4.342 -2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.275 3.846 -4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.667 5.718 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.934 6.055 -2.904 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.125 6.279 -3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.237 7.895 -3.936 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.517 9.504 -4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.208 8.350 -3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.246 9.761 -3.896 1.00 0.00 H new ATOM 684 N CYS A 47 -6.584 1.021 -1.598 1.00 0.00 N ATOM 685 CA CYS A 47 -7.586 0.551 -0.650 1.00 0.00 C ATOM 686 C CYS A 47 -8.399 1.717 -0.094 1.00 0.00 C ATOM 687 O CYS A 47 -8.670 1.783 1.104 1.00 0.00 O ATOM 688 CB CYS A 47 -6.917 -0.211 0.496 1.00 0.00 C ATOM 689 SG CYS A 47 -5.482 -1.210 -0.014 1.00 0.00 S ATOM 0 H CYS A 47 -6.809 0.837 -2.576 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.262 -0.121 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.598 0.503 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.654 -0.865 0.963 1.00 0.00 H new ATOM 694 N GLY A 48 -8.784 2.635 -0.975 1.00 0.00 N ATOM 695 CA GLY A 48 -9.561 3.786 -0.554 1.00 0.00 C ATOM 696 C GLY A 48 -11.055 3.540 -0.639 1.00 0.00 C ATOM 697 O GLY A 48 -11.822 4.058 0.171 1.00 0.00 O ATOM 0 H GLY A 48 -8.572 2.602 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.296 4.044 0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.301 4.643 -1.175 1.00 0.00 H new ATOM 701 N GLU A 49 -11.467 2.749 -1.624 1.00 0.00 N ATOM 702 CA GLU A 49 -12.879 2.437 -1.813 1.00 0.00 C ATOM 703 C GLU A 49 -13.246 1.129 -1.118 1.00 0.00 C ATOM 704 O GLU A 49 -12.573 0.112 -1.290 1.00 0.00 O ATOM 705 CB GLU A 49 -13.210 2.346 -3.304 1.00 0.00 C ATOM 706 CG GLU A 49 -13.288 3.697 -3.994 1.00 0.00 C ATOM 707 CD GLU A 49 -14.649 4.350 -3.846 1.00 0.00 C ATOM 708 OE1 GLU A 49 -15.375 3.998 -2.893 1.00 0.00 O ATOM 709 OE2 GLU A 49 -14.987 5.213 -4.683 1.00 0.00 O ATOM 0 H GLU A 49 -10.844 2.313 -2.303 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.464 3.241 -1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.453 1.738 -3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.163 1.830 -3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.526 4.357 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.062 3.574 -5.053 1.00 0.00 H new ATOM 716 N LYS A 50 -14.317 1.163 -0.332 1.00 0.00 N ATOM 717 CA LYS A 50 -14.775 -0.019 0.389 1.00 0.00 C ATOM 718 C LYS A 50 -16.132 -0.482 -0.132 1.00 0.00 C ATOM 719 O LYS A 50 -16.910 -1.098 0.597 1.00 0.00 O ATOM 720 CB LYS A 50 -14.866 0.277 1.887 1.00 0.00 C ATOM 721 CG LYS A 50 -15.967 1.259 2.248 1.00 0.00 C ATOM 722 CD LYS A 50 -15.715 1.908 3.599 1.00 0.00 C ATOM 723 CE LYS A 50 -16.317 1.091 4.731 1.00 0.00 C ATOM 724 NZ LYS A 50 -15.826 1.541 6.063 1.00 0.00 N ATOM 0 H LYS A 50 -14.884 1.997 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.051 -0.817 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.034 -0.657 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.910 0.674 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.034 2.030 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.926 0.741 2.265 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.642 2.016 3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.141 2.911 3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.404 1.171 4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.071 0.039 4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.260 0.959 6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -14.792 1.441 6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.083 2.538 6.209 1.00 0.00 H new