USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 312 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 18 HIS : no HD1:sc= -0.128 X(o=1.5,f=1.1) USER MOD Set 1.2: A 48 CYS SG : rot 148:sc= 0.853 USER MOD Set 1.3: A 51 CYS SG : rot -55:sc= 0.813 USER MOD Set 2.1: A 31 CYS SG : rot 148:sc= 0.141 USER MOD Set 2.2: A 34 CYS SG : rot -44:sc= 0.619 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.0898 K(o=-0.82,f=-3) USER MOD Set 2.4: A 58 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.076) USER MOD Set 2.5: A 59 CYS SG : rot 136:sc= -1.49 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -0.765 F(o=-1.7!,f=-0.64) USER MOD Set 3.2: A 46 TYR OH : rot 0:sc= -0.177 USER MOD Set 3.3: A 57 LYS NZ :NH3+ 154:sc= 0.299 (180deg=-0.00608) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.307 K(o=-0.31,f=-1.7!) USER MOD Single : A 52 ASN : amide:sc= -0.713 X(o=-0.71,f=-1.1) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.065 -7.691 -7.839 1.00 0.00 N ATOM 138 CA ILE A 12 4.538 -8.063 -6.532 1.00 0.00 C ATOM 139 C ILE A 12 5.636 -8.062 -5.475 1.00 0.00 C ATOM 140 O ILE A 12 6.764 -8.483 -5.737 1.00 0.00 O ATOM 141 CB ILE A 12 3.876 -9.453 -6.568 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.881 -9.539 -7.727 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.181 -9.743 -5.245 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.266 -10.911 -7.895 1.00 0.00 C ATOM 0 HA ILE A 12 3.787 -7.318 -6.271 1.00 0.00 H new ATOM 0 HB ILE A 12 4.651 -10.204 -6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.086 -8.810 -7.568 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.387 -9.261 -8.651 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.718 -10.729 -5.286 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.912 -9.719 -4.437 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.415 -8.989 -5.064 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.571 -10.898 -8.735 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.052 -11.641 -8.086 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.731 -11.184 -6.985 1.00 0.00 H new ATOM 156 N HIS A 13 5.300 -7.589 -4.279 1.00 0.00 N ATOM 157 CA HIS A 13 6.257 -7.537 -3.181 1.00 0.00 C ATOM 158 C HIS A 13 5.972 -8.632 -2.159 1.00 0.00 C ATOM 159 O HIS A 13 5.022 -8.538 -1.381 1.00 0.00 O ATOM 160 CB HIS A 13 6.213 -6.167 -2.503 1.00 0.00 C ATOM 161 CG HIS A 13 6.275 -5.019 -3.465 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.705 -4.852 -4.682 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.995 -3.869 -3.220 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 6.085 -3.616 -5.142 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.862 -3.043 -4.241 1.00 0.00 N flip ATOM 0 H HIS A 13 4.372 -7.236 -4.046 1.00 0.00 H new ATOM 0 HA HIS A 13 7.253 -7.699 -3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.297 -6.090 -1.917 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.046 -6.090 -1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.577 -3.674 -2.331 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.795 -3.182 -6.088 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.287 -2.119 -4.320 1.00 0.00 H new ATOM 173 N TYR A 14 6.800 -9.671 -2.166 1.00 0.00 N ATOM 174 CA TYR A 14 6.635 -10.786 -1.241 1.00 0.00 C ATOM 175 C TYR A 14 7.127 -10.414 0.154 1.00 0.00 C ATOM 176 O TYR A 14 7.893 -11.154 0.772 1.00 0.00 O ATOM 177 CB TYR A 14 7.392 -12.014 -1.750 1.00 0.00 C ATOM 178 CG TYR A 14 6.999 -12.430 -3.148 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.663 -12.517 -3.520 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.964 -12.738 -4.101 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.299 -12.899 -4.796 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.610 -13.118 -5.381 1.00 0.00 C ATOM 183 CZ TYR A 14 6.276 -13.198 -5.723 1.00 0.00 C ATOM 184 OH TYR A 14 5.917 -13.576 -6.997 1.00 0.00 O ATOM 0 H TYR A 14 7.592 -9.764 -2.802 1.00 0.00 H new ATOM 0 HA TYR A 14 5.572 -11.021 -1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.462 -11.805 -1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.216 -12.847 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.895 -12.282 -2.798 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.009 -12.679 -3.835 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.255 -12.963 -5.067 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.373 -13.351 -6.109 1.00 0.00 H new ATOM 0 HH TYR A 14 6.723 -13.750 -7.526 1.00 0.00 H new ATOM 194 N ILE A 15 6.679 -9.262 0.645 1.00 0.00 N ATOM 195 CA ILE A 15 7.071 -8.792 1.968 1.00 0.00 C ATOM 196 C ILE A 15 6.182 -9.395 3.051 1.00 0.00 C ATOM 197 O ILE A 15 4.984 -9.594 2.847 1.00 0.00 O ATOM 198 CB ILE A 15 7.007 -7.257 2.061 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.339 -6.641 1.632 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.650 -6.826 3.477 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.374 -6.234 0.175 1.00 0.00 C ATOM 0 H ILE A 15 6.045 -8.638 0.146 1.00 0.00 H new ATOM 0 HA ILE A 15 8.100 -9.114 2.126 1.00 0.00 H new ATOM 0 HB ILE A 15 6.229 -6.900 1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.542 -5.767 2.250 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.139 -7.357 1.820 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.609 -5.738 3.527 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.679 -7.239 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.407 -7.192 4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.348 -5.805 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.203 -7.109 -0.452 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.596 -5.494 -0.015 1.00 0.00 H new ATOM 213 N LYS A 16 6.776 -9.681 4.204 1.00 0.00 N ATOM 214 CA LYS A 16 6.039 -10.258 5.323 1.00 0.00 C ATOM 215 C LYS A 16 5.070 -11.332 4.840 1.00 0.00 C ATOM 216 O LYS A 16 3.999 -11.519 5.416 1.00 0.00 O ATOM 217 CB LYS A 16 5.274 -9.165 6.073 1.00 0.00 C ATOM 218 CG LYS A 16 6.175 -8.136 6.734 1.00 0.00 C ATOM 219 CD LYS A 16 6.737 -8.650 8.049 1.00 0.00 C ATOM 220 CE LYS A 16 7.938 -7.831 8.499 1.00 0.00 C ATOM 221 NZ LYS A 16 8.557 -8.388 9.733 1.00 0.00 N ATOM 0 H LYS A 16 7.767 -9.523 4.389 1.00 0.00 H new ATOM 0 HA LYS A 16 6.757 -10.720 6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.607 -8.657 5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.647 -9.629 6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.994 -7.883 6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.613 -7.219 6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.963 -8.614 8.816 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.028 -9.695 7.938 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.680 -7.805 7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.628 -6.802 8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.372 -7.803 10.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.857 -8.390 10.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.876 -9.361 9.553 1.00 0.00 H new ATOM 235 N ASN A 17 5.453 -12.035 3.779 1.00 0.00 N ATOM 236 CA ASN A 17 4.618 -13.091 3.219 1.00 0.00 C ATOM 237 C ASN A 17 3.318 -12.519 2.662 1.00 0.00 C ATOM 238 O ASN A 17 2.249 -13.108 2.821 1.00 0.00 O ATOM 239 CB ASN A 17 4.309 -14.144 4.285 1.00 0.00 C ATOM 240 CG ASN A 17 5.304 -15.288 4.273 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.502 -15.085 4.467 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.811 -16.499 4.044 1.00 0.00 N ATOM 0 H ASN A 17 6.337 -11.892 3.290 1.00 0.00 H new ATOM 0 HA ASN A 17 5.167 -13.560 2.402 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.312 -13.674 5.268 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.305 -14.537 4.123 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.433 -17.307 4.024 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.810 -16.621 3.888 1.00 0.00 H new ATOM 249 N HIS A 18 3.418 -11.366 2.007 1.00 0.00 N ATOM 250 CA HIS A 18 2.250 -10.714 1.425 1.00 0.00 C ATOM 251 C HIS A 18 2.391 -10.600 -0.089 1.00 0.00 C ATOM 252 O HIS A 18 3.363 -11.082 -0.669 1.00 0.00 O ATOM 253 CB HIS A 18 2.057 -9.326 2.037 1.00 0.00 C ATOM 254 CG HIS A 18 1.287 -9.340 3.321 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.075 -9.138 3.384 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.696 -9.535 4.597 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.471 -9.206 4.643 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.585 -9.446 5.399 1.00 0.00 N ATOM 0 H HIS A 18 4.295 -10.865 1.866 1.00 0.00 H new ATOM 0 HA HIS A 18 1.375 -11.325 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.034 -8.877 2.214 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.539 -8.690 1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.708 -9.725 4.923 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.485 -9.086 4.994 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.577 -9.549 6.414 1.00 0.00 H new ATOM 266 N GLU A 19 1.412 -9.960 -0.724 1.00 0.00 N ATOM 267 CA GLU A 19 1.428 -9.785 -2.171 1.00 0.00 C ATOM 268 C GLU A 19 1.172 -8.329 -2.546 1.00 0.00 C ATOM 269 O GLU A 19 0.583 -8.038 -3.588 1.00 0.00 O ATOM 270 CB GLU A 19 0.378 -10.685 -2.827 1.00 0.00 C ATOM 271 CG GLU A 19 0.636 -12.168 -2.627 1.00 0.00 C ATOM 272 CD GLU A 19 0.653 -12.565 -1.163 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.068 -11.927 -0.367 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.387 -13.514 -0.814 1.00 0.00 O ATOM 0 H GLU A 19 0.600 -9.555 -0.259 1.00 0.00 H new ATOM 0 HA GLU A 19 2.416 -10.067 -2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.604 -10.438 -2.422 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.345 -10.472 -3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.133 -12.740 -3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.591 -12.432 -3.082 1.00 0.00 H new ATOM 281 N PHE A 20 1.617 -7.416 -1.689 1.00 0.00 N ATOM 282 CA PHE A 20 1.436 -5.989 -1.928 1.00 0.00 C ATOM 283 C PHE A 20 1.761 -5.635 -3.376 1.00 0.00 C ATOM 284 O PHE A 20 2.901 -5.772 -3.819 1.00 0.00 O ATOM 285 CB PHE A 20 2.319 -5.175 -0.981 1.00 0.00 C ATOM 286 CG PHE A 20 1.978 -5.364 0.469 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.704 -5.085 0.937 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.930 -5.822 1.365 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.387 -5.258 2.271 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.620 -5.997 2.700 1.00 0.00 C ATOM 291 CZ PHE A 20 1.347 -5.716 3.154 1.00 0.00 C ATOM 0 H PHE A 20 2.106 -7.639 -0.822 1.00 0.00 H new ATOM 0 HA PHE A 20 0.391 -5.744 -1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.361 -5.453 -1.140 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.229 -4.118 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.050 -4.728 0.251 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.927 -6.045 1.016 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.609 -5.036 2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.373 -6.353 3.388 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.102 -5.854 4.197 1.00 0.00 H new ATOM 301 N ILE A 21 0.750 -5.177 -4.108 1.00 0.00 N ATOM 302 CA ILE A 21 0.928 -4.803 -5.506 1.00 0.00 C ATOM 303 C ILE A 21 0.696 -3.309 -5.708 1.00 0.00 C ATOM 304 O ILE A 21 -0.344 -2.774 -5.323 1.00 0.00 O ATOM 305 CB ILE A 21 -0.026 -5.588 -6.424 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.506 -7.003 -6.659 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.208 -4.858 -7.747 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.359 -7.828 -7.586 1.00 0.00 C ATOM 0 H ILE A 21 -0.200 -5.056 -3.756 1.00 0.00 H new ATOM 0 HA ILE A 21 1.957 -5.048 -5.771 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.998 -5.662 -5.935 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.512 -6.940 -7.074 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.588 -7.515 -5.700 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.885 -5.425 -8.385 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.627 -3.869 -7.562 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.758 -4.756 -8.242 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.079 -8.819 -7.707 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.359 -7.922 -7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.421 -7.338 -8.558 1.00 0.00 H new ATOM 320 N ALA A 22 1.672 -2.641 -6.315 1.00 0.00 N ATOM 321 CA ALA A 22 1.573 -1.210 -6.572 1.00 0.00 C ATOM 322 C ALA A 22 0.237 -0.859 -7.218 1.00 0.00 C ATOM 323 O ALA A 22 -0.105 -1.374 -8.284 1.00 0.00 O ATOM 324 CB ALA A 22 2.724 -0.752 -7.456 1.00 0.00 C ATOM 0 H ALA A 22 2.540 -3.068 -6.638 1.00 0.00 H new ATOM 0 HA ALA A 22 1.633 -0.690 -5.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.638 0.319 -7.640 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.671 -0.959 -6.957 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.689 -1.287 -8.405 1.00 0.00 H new ATOM 330 N THR A 23 -0.518 0.020 -6.566 1.00 0.00 N ATOM 331 CA THR A 23 -1.818 0.438 -7.075 1.00 0.00 C ATOM 332 C THR A 23 -2.113 1.887 -6.706 1.00 0.00 C ATOM 333 O THR A 23 -1.856 2.317 -5.581 1.00 0.00 O ATOM 334 CB THR A 23 -2.948 -0.458 -6.533 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.086 -0.387 -7.398 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.346 -0.036 -5.127 1.00 0.00 C ATOM 0 H THR A 23 -0.251 0.456 -5.684 1.00 0.00 H new ATOM 0 HA THR A 23 -1.778 0.343 -8.160 1.00 0.00 H new ATOM 0 HB THR A 23 -2.583 -1.484 -6.497 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.799 -0.960 -7.048 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.145 -0.683 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.484 -0.119 -4.465 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.694 0.997 -5.142 1.00 0.00 H new ATOM 344 N PHE A 24 -2.655 2.637 -7.659 1.00 0.00 N ATOM 345 CA PHE A 24 -2.984 4.040 -7.435 1.00 0.00 C ATOM 346 C PHE A 24 -4.373 4.179 -6.817 1.00 0.00 C ATOM 347 O PHE A 24 -5.372 3.765 -7.406 1.00 0.00 O ATOM 348 CB PHE A 24 -2.918 4.819 -8.749 1.00 0.00 C ATOM 349 CG PHE A 24 -3.277 6.270 -8.605 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.347 7.184 -8.136 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.544 6.720 -8.938 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.674 8.520 -8.003 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.876 8.056 -8.807 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.940 8.957 -8.338 1.00 0.00 C ATOM 0 H PHE A 24 -2.876 2.297 -8.595 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.252 4.453 -6.741 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.911 4.741 -9.158 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.591 4.356 -9.470 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.355 6.848 -7.871 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.280 6.020 -9.304 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.939 9.222 -7.637 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.867 8.395 -9.071 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.198 10.001 -8.234 1.00 0.00 H new ATOM 436 N PHE A 30 -8.003 4.143 3.596 1.00 0.00 N ATOM 437 CA PHE A 30 -7.486 4.068 4.956 1.00 0.00 C ATOM 438 C PHE A 30 -6.318 3.089 5.042 1.00 0.00 C ATOM 439 O PHE A 30 -6.257 2.112 4.294 1.00 0.00 O ATOM 440 CB PHE A 30 -8.593 3.644 5.924 1.00 0.00 C ATOM 441 CG PHE A 30 -8.282 3.949 7.361 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.088 5.254 7.781 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.182 2.927 8.293 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.800 5.536 9.103 1.00 0.00 C ATOM 445 CE2 PHE A 30 -7.896 3.203 9.617 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.705 4.509 10.023 1.00 0.00 C ATOM 0 HA PHE A 30 -7.128 5.059 5.236 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.519 4.147 5.647 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -8.767 2.573 5.818 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.163 6.061 7.067 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.329 1.904 7.981 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.649 6.558 9.417 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.822 2.398 10.333 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.482 4.727 11.057 1.00 0.00 H new ATOM 456 N CYS A 31 -5.394 3.357 5.957 1.00 0.00 N ATOM 457 CA CYS A 31 -4.227 2.502 6.140 1.00 0.00 C ATOM 458 C CYS A 31 -4.413 1.579 7.342 1.00 0.00 C ATOM 459 O CYS A 31 -5.270 1.817 8.193 1.00 0.00 O ATOM 460 CB CYS A 31 -2.969 3.353 6.327 1.00 0.00 C ATOM 461 SG CYS A 31 -1.440 2.384 6.527 1.00 0.00 S ATOM 0 H CYS A 31 -5.430 4.160 6.584 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.113 1.889 5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.858 4.013 5.467 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.100 3.989 7.202 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.442 3.036 6.009 1.00 0.00 H new ATOM 466 N SER A 32 -3.603 0.527 7.404 1.00 0.00 N ATOM 467 CA SER A 32 -3.681 -0.433 8.498 1.00 0.00 C ATOM 468 C SER A 32 -2.495 -0.274 9.444 1.00 0.00 C ATOM 469 O SER A 32 -2.639 -0.377 10.662 1.00 0.00 O ATOM 470 CB SER A 32 -3.722 -1.861 7.949 1.00 0.00 C ATOM 471 OG SER A 32 -3.570 -2.811 8.990 1.00 0.00 O ATOM 0 H SER A 32 -2.886 0.318 6.710 1.00 0.00 H new ATOM 0 HA SER A 32 -4.597 -0.239 9.055 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.668 -2.029 7.434 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.930 -1.994 7.212 1.00 0.00 H new ATOM 0 HG SER A 32 -3.601 -3.716 8.614 1.00 0.00 H new ATOM 477 N VAL A 33 -1.320 -0.023 8.875 1.00 0.00 N ATOM 478 CA VAL A 33 -0.107 0.150 9.666 1.00 0.00 C ATOM 479 C VAL A 33 -0.180 1.417 10.511 1.00 0.00 C ATOM 480 O VAL A 33 -0.296 1.356 11.734 1.00 0.00 O ATOM 481 CB VAL A 33 1.143 0.215 8.770 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.345 0.703 9.564 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.422 -1.144 8.146 1.00 0.00 C ATOM 0 H VAL A 33 -1.182 0.065 7.868 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.029 -0.717 10.321 1.00 0.00 H new ATOM 0 HB VAL A 33 0.956 0.927 7.966 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.219 0.742 8.914 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.141 1.699 9.958 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.538 0.018 10.390 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.309 -1.080 7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.589 -1.879 8.934 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.568 -1.449 7.541 1.00 0.00 H new ATOM 493 N CYS A 34 -0.111 2.567 9.849 1.00 0.00 N ATOM 494 CA CYS A 34 -0.170 3.852 10.537 1.00 0.00 C ATOM 495 C CYS A 34 -1.616 4.270 10.788 1.00 0.00 C ATOM 496 O CYS A 34 -1.901 5.046 11.700 1.00 0.00 O ATOM 497 CB CYS A 34 0.549 4.926 9.719 1.00 0.00 C ATOM 498 SG CYS A 34 -0.309 5.384 8.178 1.00 0.00 S ATOM 0 H CYS A 34 -0.014 2.636 8.836 1.00 0.00 H new ATOM 0 HA CYS A 34 0.330 3.743 11.500 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.669 5.817 10.335 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.550 4.571 9.474 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.720 4.309 7.574 1.00 0.00 H new ATOM 503 N LYS A 35 -2.526 3.750 9.972 1.00 0.00 N ATOM 504 CA LYS A 35 -3.944 4.065 10.104 1.00 0.00 C ATOM 505 C LYS A 35 -4.191 5.555 9.886 1.00 0.00 C ATOM 506 O LYS A 35 -4.910 6.193 10.655 1.00 0.00 O ATOM 507 CB LYS A 35 -4.453 3.649 11.486 1.00 0.00 C ATOM 508 CG LYS A 35 -4.693 2.156 11.621 1.00 0.00 C ATOM 509 CD LYS A 35 -4.875 1.750 13.074 1.00 0.00 C ATOM 510 CE LYS A 35 -6.242 2.158 13.601 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.385 1.868 15.055 1.00 0.00 N ATOM 0 H LYS A 35 -2.307 3.107 9.211 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.488 3.508 9.341 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.730 3.962 12.240 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.382 4.178 11.696 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.578 1.876 11.050 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.852 1.611 11.193 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.755 0.671 13.169 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.097 2.212 13.682 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.396 3.223 13.426 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.018 1.629 13.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.330 2.160 15.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.264 0.848 15.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.661 2.393 15.586 1.00 0.00 H new ATOM 676 N GLY A 45 0.421 4.181 -2.689 1.00 0.00 N ATOM 677 CA GLY A 45 1.055 3.290 -1.735 1.00 0.00 C ATOM 678 C GLY A 45 1.089 1.853 -2.217 1.00 0.00 C ATOM 679 O GLY A 45 1.638 1.559 -3.278 1.00 0.00 O ATOM 0 HA2 GLY A 45 2.073 3.631 -1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.521 3.339 -0.786 1.00 0.00 H new ATOM 683 N TYR A 46 0.500 0.955 -1.434 1.00 0.00 N ATOM 684 CA TYR A 46 0.468 -0.459 -1.784 1.00 0.00 C ATOM 685 C TYR A 46 -0.821 -1.113 -1.294 1.00 0.00 C ATOM 686 O TYR A 46 -1.404 -0.692 -0.295 1.00 0.00 O ATOM 687 CB TYR A 46 1.677 -1.182 -1.189 1.00 0.00 C ATOM 688 CG TYR A 46 2.995 -0.754 -1.792 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.200 -0.794 -3.165 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.038 -0.307 -0.988 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.403 -0.405 -3.721 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.244 0.085 -1.535 1.00 0.00 C ATOM 693 CZ TYR A 46 5.422 0.035 -2.902 1.00 0.00 C ATOM 694 OH TYR A 46 6.622 0.425 -3.451 1.00 0.00 O ATOM 0 H TYR A 46 0.039 1.182 -0.553 1.00 0.00 H new ATOM 0 HA TYR A 46 0.505 -0.538 -2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.704 -1.003 -0.114 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.554 -2.256 -1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.404 -1.136 -3.810 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.903 -0.266 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.545 -0.445 -4.791 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.044 0.429 -0.896 1.00 0.00 H new ATOM 0 HH TYR A 46 6.583 0.328 -4.425 1.00 0.00 H new ATOM 704 N LYS A 47 -1.260 -2.146 -2.005 1.00 0.00 N ATOM 705 CA LYS A 47 -2.479 -2.861 -1.643 1.00 0.00 C ATOM 706 C LYS A 47 -2.360 -4.344 -1.982 1.00 0.00 C ATOM 707 O LYS A 47 -2.126 -4.711 -3.133 1.00 0.00 O ATOM 708 CB LYS A 47 -3.683 -2.256 -2.369 1.00 0.00 C ATOM 709 CG LYS A 47 -4.962 -3.059 -2.197 1.00 0.00 C ATOM 710 CD LYS A 47 -6.194 -2.183 -2.350 1.00 0.00 C ATOM 711 CE LYS A 47 -7.469 -3.012 -2.364 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.667 -2.194 -2.024 1.00 0.00 N ATOM 0 H LYS A 47 -0.790 -2.507 -2.835 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.624 -2.762 -0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.847 -1.243 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.454 -2.176 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.991 -3.861 -2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.968 -3.529 -1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.235 -1.465 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.121 -1.609 -3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.602 -3.458 -3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.376 -3.833 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.515 -2.795 -2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.552 -1.789 -1.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.771 -1.426 -2.717 1.00 0.00 H new ATOM 726 N CYS A 48 -2.524 -5.192 -0.972 1.00 0.00 N ATOM 727 CA CYS A 48 -2.437 -6.634 -1.162 1.00 0.00 C ATOM 728 C CYS A 48 -3.651 -7.157 -1.924 1.00 0.00 C ATOM 729 O CYS A 48 -4.788 -7.012 -1.476 1.00 0.00 O ATOM 730 CB CYS A 48 -2.326 -7.341 0.190 1.00 0.00 C ATOM 731 SG CYS A 48 -1.759 -9.070 0.081 1.00 0.00 S ATOM 0 H CYS A 48 -2.718 -4.904 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.543 -6.845 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.637 -6.783 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.299 -7.319 0.680 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.067 -9.367 1.141 1.00 0.00 H new ATOM 736 N ARG A 49 -3.400 -7.765 -3.079 1.00 0.00 N ATOM 737 CA ARG A 49 -4.472 -8.309 -3.905 1.00 0.00 C ATOM 738 C ARG A 49 -4.950 -9.652 -3.360 1.00 0.00 C ATOM 739 O ARG A 49 -5.689 -10.375 -4.027 1.00 0.00 O ATOM 740 CB ARG A 49 -3.998 -8.473 -5.350 1.00 0.00 C ATOM 741 CG ARG A 49 -2.680 -9.219 -5.478 1.00 0.00 C ATOM 742 CD ARG A 49 -2.592 -9.973 -6.796 1.00 0.00 C ATOM 743 NE ARG A 49 -3.558 -11.065 -6.868 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.768 -11.790 -7.961 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.082 -11.540 -9.069 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.664 -12.769 -7.948 1.00 0.00 N ATOM 0 H ARG A 49 -2.464 -7.893 -3.464 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.307 -7.608 -3.881 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.763 -9.004 -5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.893 -7.487 -5.803 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.853 -8.513 -5.406 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.575 -9.919 -4.649 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.764 -9.282 -7.621 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.585 -10.371 -6.919 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.102 -11.283 -6.033 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.391 -10.790 -9.083 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.245 -12.098 -9.907 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.192 -12.965 -7.098 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.824 -13.325 -8.788 1.00 0.00 H new ATOM 760 N GLN A 50 -4.523 -9.977 -2.144 1.00 0.00 N ATOM 761 CA GLN A 50 -4.906 -11.233 -1.511 1.00 0.00 C ATOM 762 C GLN A 50 -5.822 -10.983 -0.316 1.00 0.00 C ATOM 763 O GLN A 50 -6.950 -11.476 -0.271 1.00 0.00 O ATOM 764 CB GLN A 50 -3.664 -12.004 -1.063 1.00 0.00 C ATOM 765 CG GLN A 50 -2.707 -12.329 -2.199 1.00 0.00 C ATOM 766 CD GLN A 50 -3.071 -13.613 -2.918 1.00 0.00 C ATOM 767 OE1 GLN A 50 -4.205 -13.787 -3.368 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.110 -14.522 -3.033 1.00 0.00 N ATOM 0 H GLN A 50 -3.912 -9.388 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.449 -11.829 -2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.136 -11.419 -0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.976 -12.933 -0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.703 -11.505 -2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.695 -12.413 -1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.185 -14.338 -2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.297 -15.405 -3.509 1.00 0.00 H new ATOM 777 N CYS A 51 -5.330 -10.214 0.649 1.00 0.00 N ATOM 778 CA CYS A 51 -6.102 -9.899 1.845 1.00 0.00 C ATOM 779 C CYS A 51 -6.743 -8.519 1.729 1.00 0.00 C ATOM 780 O CYS A 51 -7.605 -8.156 2.530 1.00 0.00 O ATOM 781 CB CYS A 51 -5.208 -9.955 3.085 1.00 0.00 C ATOM 782 SG CYS A 51 -3.765 -8.845 3.012 1.00 0.00 S ATOM 0 H CYS A 51 -4.399 -9.797 0.626 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.893 -10.642 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.804 -9.701 3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.859 -10.978 3.222 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.080 -9.094 1.935 1.00 0.00 H new ATOM 787 N ASN A 52 -6.317 -7.756 0.729 1.00 0.00 N ATOM 788 CA ASN A 52 -6.849 -6.417 0.508 1.00 0.00 C ATOM 789 C ASN A 52 -6.413 -5.468 1.620 1.00 0.00 C ATOM 790 O ASN A 52 -7.243 -4.828 2.266 1.00 0.00 O ATOM 791 CB ASN A 52 -8.376 -6.459 0.428 1.00 0.00 C ATOM 792 CG ASN A 52 -8.885 -7.710 -0.261 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.364 -8.639 0.390 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.783 -7.741 -1.584 1.00 0.00 N ATOM 0 H ASN A 52 -5.604 -8.042 0.058 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.452 -6.047 -0.437 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.791 -6.407 1.434 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.733 -5.581 -0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.108 -8.557 -2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.379 -6.948 -2.083 1.00 0.00 H new ATOM 801 N ALA A 53 -5.105 -5.382 1.839 1.00 0.00 N ATOM 802 CA ALA A 53 -4.558 -4.511 2.871 1.00 0.00 C ATOM 803 C ALA A 53 -3.809 -3.334 2.256 1.00 0.00 C ATOM 804 O ALA A 53 -2.677 -3.480 1.795 1.00 0.00 O ATOM 805 CB ALA A 53 -3.641 -5.299 3.795 1.00 0.00 C ATOM 0 H ALA A 53 -4.404 -5.906 1.315 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.389 -4.114 3.454 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.239 -4.636 4.561 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.205 -6.102 4.269 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.821 -5.725 3.217 1.00 0.00 H new ATOM 811 N ALA A 54 -4.448 -2.169 2.251 1.00 0.00 N ATOM 812 CA ALA A 54 -3.840 -0.967 1.693 1.00 0.00 C ATOM 813 C ALA A 54 -2.948 -0.276 2.718 1.00 0.00 C ATOM 814 O ALA A 54 -3.396 0.069 3.812 1.00 0.00 O ATOM 815 CB ALA A 54 -4.918 -0.013 1.200 1.00 0.00 C ATOM 0 H ALA A 54 -5.386 -2.032 2.627 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.216 -1.262 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.451 0.881 0.786 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.512 -0.503 0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.564 0.268 2.032 1.00 0.00 H new ATOM 821 N ILE A 55 -1.685 -0.078 2.358 1.00 0.00 N ATOM 822 CA ILE A 55 -0.730 0.572 3.247 1.00 0.00 C ATOM 823 C ILE A 55 0.135 1.572 2.488 1.00 0.00 C ATOM 824 O ILE A 55 0.043 1.687 1.265 1.00 0.00 O ATOM 825 CB ILE A 55 0.183 -0.456 3.941 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.179 -1.045 2.940 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.649 -1.558 4.580 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.303 -1.820 3.591 1.00 0.00 C ATOM 0 H ILE A 55 -1.299 -0.358 1.457 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.312 1.099 4.004 1.00 0.00 H new ATOM 0 HB ILE A 55 0.744 0.051 4.727 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.646 -1.702 2.253 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.603 -0.237 2.344 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.011 -2.277 5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.321 -1.124 5.320 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.234 -2.064 3.812 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.970 -2.209 2.822 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.861 -1.162 4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.889 -2.649 4.164 1.00 0.00 H new ATOM 840 N HIS A 56 0.976 2.295 3.221 1.00 0.00 N ATOM 841 CA HIS A 56 1.861 3.285 2.617 1.00 0.00 C ATOM 842 C HIS A 56 3.165 2.640 2.159 1.00 0.00 C ATOM 843 O HIS A 56 3.648 1.687 2.773 1.00 0.00 O ATOM 844 CB HIS A 56 2.154 4.410 3.609 1.00 0.00 C ATOM 845 CG HIS A 56 0.968 5.277 3.900 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.062 5.001 4.902 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.543 6.421 3.315 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.870 5.937 4.919 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.601 6.811 3.967 1.00 0.00 N ATOM 0 H HIS A 56 1.063 2.214 4.234 1.00 0.00 H new ATOM 0 HA HIS A 56 1.358 3.703 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.514 3.976 4.542 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.959 5.030 3.215 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.016 6.932 2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.710 5.980 5.597 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.153 7.641 3.751 1.00 0.00 H new ATOM 857 N LYS A 57 3.732 3.166 1.079 1.00 0.00 N ATOM 858 CA LYS A 57 4.982 2.643 0.539 1.00 0.00 C ATOM 859 C LYS A 57 6.055 2.573 1.620 1.00 0.00 C ATOM 860 O LYS A 57 7.021 1.818 1.504 1.00 0.00 O ATOM 861 CB LYS A 57 5.466 3.518 -0.619 1.00 0.00 C ATOM 862 CG LYS A 57 6.558 2.873 -1.454 1.00 0.00 C ATOM 863 CD LYS A 57 7.489 3.912 -2.055 1.00 0.00 C ATOM 864 CE LYS A 57 8.360 3.315 -3.150 1.00 0.00 C ATOM 865 NZ LYS A 57 7.608 3.141 -4.424 1.00 0.00 N ATOM 0 H LYS A 57 3.346 3.955 0.560 1.00 0.00 H new ATOM 0 HA LYS A 57 4.796 1.634 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.619 3.754 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.836 4.462 -0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.132 2.184 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.107 2.283 -2.252 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.902 4.735 -2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.122 4.330 -1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.221 3.961 -3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.746 2.350 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.271 3.164 -5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.112 2.227 -4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.915 3.910 -4.526 1.00 0.00 H new ATOM 879 N LYS A 58 5.880 3.363 2.674 1.00 0.00 N ATOM 880 CA LYS A 58 6.831 3.389 3.779 1.00 0.00 C ATOM 881 C LYS A 58 6.375 2.474 4.911 1.00 0.00 C ATOM 882 O LYS A 58 7.192 1.972 5.684 1.00 0.00 O ATOM 883 CB LYS A 58 6.999 4.818 4.300 1.00 0.00 C ATOM 884 CG LYS A 58 5.716 5.424 4.842 1.00 0.00 C ATOM 885 CD LYS A 58 5.972 6.758 5.521 1.00 0.00 C ATOM 886 CE LYS A 58 4.702 7.321 6.139 1.00 0.00 C ATOM 887 NZ LYS A 58 4.264 6.535 7.325 1.00 0.00 N ATOM 0 H LYS A 58 5.087 3.995 2.786 1.00 0.00 H new ATOM 0 HA LYS A 58 7.791 3.028 3.409 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.753 4.822 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.376 5.447 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.005 5.560 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.259 4.735 5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.730 6.634 6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.370 7.467 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.870 8.357 6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.907 7.326 5.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.500 7.043 7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.918 5.604 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.067 6.408 7.973 1.00 0.00 H new ATOM 901 N CYS A 59 5.067 2.259 5.002 1.00 0.00 N ATOM 902 CA CYS A 59 4.502 1.403 6.038 1.00 0.00 C ATOM 903 C CYS A 59 4.851 -0.061 5.785 1.00 0.00 C ATOM 904 O CYS A 59 4.821 -0.884 6.700 1.00 0.00 O ATOM 905 CB CYS A 59 2.983 1.574 6.098 1.00 0.00 C ATOM 906 SG CYS A 59 2.436 3.057 7.003 1.00 0.00 S ATOM 0 H CYS A 59 4.378 2.666 4.370 1.00 0.00 H new ATOM 0 HA CYS A 59 4.932 1.700 6.994 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.593 1.618 5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.547 0.693 6.569 1.00 0.00 H new ATOM 0 HG CYS A 59 1.484 3.644 6.340 1.00 0.00 H new ATOM 911 N ILE A 60 5.183 -0.377 4.538 1.00 0.00 N ATOM 912 CA ILE A 60 5.539 -1.740 4.165 1.00 0.00 C ATOM 913 C ILE A 60 6.681 -2.265 5.027 1.00 0.00 C ATOM 914 O ILE A 60 6.679 -3.425 5.439 1.00 0.00 O ATOM 915 CB ILE A 60 5.947 -1.830 2.682 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.613 -3.214 2.122 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.430 -1.532 2.522 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.850 -3.336 0.633 1.00 0.00 C ATOM 0 H ILE A 60 5.213 0.292 3.769 1.00 0.00 H new ATOM 0 HA ILE A 60 4.653 -2.353 4.327 1.00 0.00 H new ATOM 0 HB ILE A 60 5.384 -1.085 2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.214 -3.961 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.569 -3.441 2.335 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.703 -1.599 1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.641 -0.527 2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.010 -2.256 3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.592 -4.343 0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.229 -2.612 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.900 -3.141 0.414 1.00 0.00 H new ATOM 930 N ASP A 61 7.655 -1.404 5.298 1.00 0.00 N ATOM 931 CA ASP A 61 8.804 -1.780 6.115 1.00 0.00 C ATOM 932 C ASP A 61 8.490 -1.622 7.600 1.00 0.00 C ATOM 933 O ASP A 61 9.361 -1.792 8.451 1.00 0.00 O ATOM 934 CB ASP A 61 10.019 -0.929 5.746 1.00 0.00 C ATOM 935 CG ASP A 61 10.671 -1.380 4.454 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.085 -1.140 3.378 1.00 0.00 O ATOM 937 OD2 ASP A 61 11.767 -1.976 4.518 1.00 0.00 O ATOM 0 H ASP A 61 7.673 -0.440 4.964 1.00 0.00 H new ATOM 0 HA ASP A 61 9.030 -2.828 5.919 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.714 0.113 5.651 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.750 -0.975 6.554 1.00 0.00 H new ATOM 942 N LYS A 62 7.238 -1.295 7.903 1.00 0.00 N ATOM 943 CA LYS A 62 6.806 -1.115 9.284 1.00 0.00 C ATOM 944 C LYS A 62 5.895 -2.257 9.723 1.00 0.00 C ATOM 945 O LYS A 62 5.826 -2.587 10.907 1.00 0.00 O ATOM 946 CB LYS A 62 6.079 0.222 9.442 1.00 0.00 C ATOM 947 CG LYS A 62 6.916 1.422 9.031 1.00 0.00 C ATOM 948 CD LYS A 62 8.011 1.711 10.044 1.00 0.00 C ATOM 949 CE LYS A 62 8.772 2.980 9.693 1.00 0.00 C ATOM 950 NZ LYS A 62 9.675 3.408 10.797 1.00 0.00 N ATOM 0 H LYS A 62 6.504 -1.149 7.210 1.00 0.00 H new ATOM 0 HA LYS A 62 7.692 -1.117 9.919 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.168 0.203 8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.776 0.340 10.482 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.362 1.238 8.054 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.274 2.297 8.928 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.573 1.811 11.037 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.703 0.870 10.084 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.357 2.814 8.789 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.064 3.779 9.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 10.176 4.276 10.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.114 3.591 11.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.367 2.656 10.991 1.00 0.00 H new ATOM 964 N ILE A 63 5.198 -2.854 8.762 1.00 0.00 N ATOM 965 CA ILE A 63 4.294 -3.960 9.051 1.00 0.00 C ATOM 966 C ILE A 63 4.913 -4.931 10.051 1.00 0.00 C ATOM 967 O ILE A 63 6.125 -5.139 10.059 1.00 0.00 O ATOM 968 CB ILE A 63 3.920 -4.730 7.770 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.031 -3.868 6.871 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.219 -6.034 8.122 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.878 -4.413 5.469 1.00 0.00 C ATOM 0 H ILE A 63 5.242 -2.591 7.778 1.00 0.00 H new ATOM 0 HA ILE A 63 3.392 -3.525 9.482 1.00 0.00 H new ATOM 0 HB ILE A 63 4.835 -4.966 7.226 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.045 -3.779 7.327 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.449 -2.863 6.817 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.961 -6.567 7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.883 -6.652 8.727 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.311 -5.818 8.685 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.235 -3.751 4.889 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.857 -4.476 4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.431 -5.406 5.512 1.00 0.00 H new