USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.0353 X(o=0.035,f=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.005) USER MOD Single : A 25 SER OG : rot 180:sc= -1.74 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0717 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.0241 X(o=-0.024,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.113 11.897 -0.815 1.00 0.00 N ATOM 95 CA SER A 8 -3.220 12.148 -1.928 1.00 0.00 C ATOM 96 C SER A 8 -2.150 13.150 -1.518 1.00 0.00 C ATOM 97 O SER A 8 -1.849 14.081 -2.262 1.00 0.00 O ATOM 98 CB SER A 8 -4.023 12.670 -3.116 1.00 0.00 C ATOM 99 OG SER A 8 -3.341 12.369 -4.313 1.00 0.00 O ATOM 0 HA SER A 8 -2.727 11.220 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.014 12.217 -3.126 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.166 13.747 -3.027 1.00 0.00 H new ATOM 0 HG SER A 8 -3.857 12.703 -5.076 1.00 0.00 H new ATOM 105 N SER A 9 -1.575 12.957 -0.329 1.00 0.00 N ATOM 106 CA SER A 9 -0.543 13.841 0.173 1.00 0.00 C ATOM 107 C SER A 9 0.622 13.023 0.711 1.00 0.00 C ATOM 108 O SER A 9 1.632 13.579 1.137 1.00 0.00 O ATOM 109 CB SER A 9 -1.126 14.734 1.264 1.00 0.00 C ATOM 110 OG SER A 9 -1.624 13.932 2.311 1.00 0.00 O ATOM 0 H SER A 9 -1.814 12.190 0.300 1.00 0.00 H new ATOM 0 HA SER A 9 -0.174 14.471 -0.636 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.360 15.411 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.924 15.353 0.854 1.00 0.00 H new ATOM 0 HG SER A 9 -1.997 14.505 3.013 1.00 0.00 H new ATOM 116 N TYR A 10 0.480 11.695 0.689 1.00 0.00 N ATOM 117 CA TYR A 10 1.519 10.809 1.174 1.00 0.00 C ATOM 118 C TYR A 10 2.662 10.755 0.170 1.00 0.00 C ATOM 119 O TYR A 10 3.772 10.354 0.511 1.00 0.00 O ATOM 120 CB TYR A 10 0.933 9.418 1.401 1.00 0.00 C ATOM 121 CG TYR A 10 0.505 9.170 2.828 1.00 0.00 C ATOM 122 CD1 TYR A 10 -0.055 10.209 3.581 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.668 7.902 3.397 1.00 0.00 C ATOM 124 CE1 TYR A 10 -0.452 9.979 4.904 1.00 0.00 C ATOM 125 CE2 TYR A 10 0.270 7.672 4.720 1.00 0.00 C ATOM 126 CZ TYR A 10 -0.289 8.710 5.473 1.00 0.00 C ATOM 127 OH TYR A 10 -0.677 8.487 6.762 1.00 0.00 O ATOM 0 H TYR A 10 -0.350 11.217 0.338 1.00 0.00 H new ATOM 0 HA TYR A 10 1.911 11.184 2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.074 9.283 0.744 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.673 8.670 1.117 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.181 11.188 3.142 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.101 7.101 2.816 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.884 10.780 5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.395 6.693 5.159 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.496 7.554 7.001 1.00 0.00 H new ATOM 137 N ASP A 11 2.387 11.162 -1.071 1.00 0.00 N ATOM 138 CA ASP A 11 3.391 11.158 -2.116 1.00 0.00 C ATOM 139 C ASP A 11 3.596 9.739 -2.627 1.00 0.00 C ATOM 140 O ASP A 11 4.671 9.166 -2.461 1.00 0.00 O ATOM 141 CB ASP A 11 4.695 11.731 -1.570 1.00 0.00 C ATOM 142 CG ASP A 11 5.561 12.281 -2.694 1.00 0.00 C ATOM 143 OD1 ASP A 11 5.240 13.394 -3.165 1.00 0.00 O ATOM 144 OD2 ASP A 11 6.527 11.579 -3.063 1.00 0.00 O ATOM 0 H ASP A 11 1.471 11.498 -1.369 1.00 0.00 H new ATOM 0 HA ASP A 11 3.059 11.778 -2.948 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.477 12.523 -0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.240 10.956 -1.032 1.00 0.00 H new ATOM 149 N GLY A 12 2.562 9.171 -3.251 1.00 0.00 N ATOM 150 CA GLY A 12 2.638 7.824 -3.780 1.00 0.00 C ATOM 151 C GLY A 12 3.459 6.939 -2.852 1.00 0.00 C ATOM 152 O GLY A 12 4.511 6.436 -3.238 1.00 0.00 O ATOM 0 H GLY A 12 1.664 9.631 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.635 7.413 -3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.089 7.840 -4.772 1.00 0.00 H new ATOM 156 N TYR A 13 2.972 6.750 -1.623 1.00 0.00 N ATOM 157 CA TYR A 13 3.661 5.930 -0.647 1.00 0.00 C ATOM 158 C TYR A 13 3.908 4.542 -1.221 1.00 0.00 C ATOM 159 O TYR A 13 5.054 4.147 -1.423 1.00 0.00 O ATOM 160 CB TYR A 13 2.826 5.849 0.627 1.00 0.00 C ATOM 161 CG TYR A 13 3.553 5.205 1.784 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.736 5.772 2.270 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.042 4.040 2.370 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.410 5.175 3.342 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.716 3.443 3.442 1.00 0.00 C ATOM 166 CZ TYR A 13 4.900 4.010 3.928 1.00 0.00 C ATOM 167 OH TYR A 13 5.556 3.428 4.972 1.00 0.00 O ATOM 0 H TYR A 13 2.100 7.159 -1.288 1.00 0.00 H new ATOM 0 HA TYR A 13 4.625 6.377 -0.406 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.519 6.854 0.915 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.916 5.285 0.421 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.129 6.671 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.129 3.602 1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.323 5.613 3.717 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.322 2.545 3.894 1.00 0.00 H new ATOM 0 HH TYR A 13 5.067 2.629 5.261 1.00 0.00 H new ATOM 177 N CYS A 14 2.827 3.803 -1.482 1.00 0.00 N ATOM 178 CA CYS A 14 2.925 2.466 -2.031 1.00 0.00 C ATOM 179 C CYS A 14 3.527 2.530 -3.428 1.00 0.00 C ATOM 180 O CYS A 14 3.098 3.336 -4.251 1.00 0.00 O ATOM 181 CB CYS A 14 1.539 1.828 -2.067 1.00 0.00 C ATOM 182 SG CYS A 14 0.561 2.487 -0.694 1.00 0.00 S ATOM 0 H CYS A 14 1.871 4.119 -1.317 1.00 0.00 H new ATOM 0 HA CYS A 14 3.573 1.855 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.049 2.042 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.620 0.744 -1.987 1.00 0.00 H new ATOM 187 N LEU A 15 4.521 1.680 -3.694 1.00 0.00 N ATOM 188 CA LEU A 15 5.174 1.647 -4.988 1.00 0.00 C ATOM 189 C LEU A 15 5.052 0.255 -5.592 1.00 0.00 C ATOM 190 O LEU A 15 4.609 -0.678 -4.925 1.00 0.00 O ATOM 191 CB LEU A 15 6.640 2.040 -4.828 1.00 0.00 C ATOM 192 CG LEU A 15 6.771 3.068 -3.708 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.206 3.077 -3.191 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.414 4.452 -4.243 1.00 0.00 C ATOM 0 H LEU A 15 4.887 1.006 -3.022 1.00 0.00 H new ATOM 0 HA LEU A 15 4.693 2.357 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.241 1.160 -4.600 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.021 2.453 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 15 6.094 2.807 -2.895 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.300 3.811 -2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.461 2.089 -2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.884 3.337 -4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.507 5.187 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.091 4.713 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.388 4.446 -4.612 1.00 0.00 H new ATOM 206 N ASN A 16 5.447 0.117 -6.860 1.00 0.00 N ATOM 207 CA ASN A 16 5.381 -1.158 -7.545 1.00 0.00 C ATOM 208 C ASN A 16 4.049 -1.834 -7.256 1.00 0.00 C ATOM 209 O ASN A 16 3.946 -2.649 -6.342 1.00 0.00 O ATOM 210 CB ASN A 16 6.543 -2.037 -7.092 1.00 0.00 C ATOM 211 CG ASN A 16 7.869 -1.493 -7.604 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.092 -1.431 -8.811 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.748 -1.095 -6.682 1.00 0.00 N ATOM 0 H ASN A 16 5.816 0.880 -7.427 1.00 0.00 H new ATOM 0 HA ASN A 16 5.458 -1.001 -8.621 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.563 -2.088 -6.003 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.398 -3.054 -7.456 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.652 -0.719 -6.968 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.516 -1.167 -5.691 1.00 0.00 H new ATOM 220 N GLY A 17 3.024 -1.492 -8.041 1.00 0.00 N ATOM 221 CA GLY A 17 1.705 -2.068 -7.864 1.00 0.00 C ATOM 222 C GLY A 17 1.236 -1.881 -6.428 1.00 0.00 C ATOM 223 O GLY A 17 0.992 -2.854 -5.718 1.00 0.00 O ATOM 0 H GLY A 17 3.091 -0.818 -8.804 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.000 -1.596 -8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.728 -3.129 -8.111 1.00 0.00 H new ATOM 227 N GLY A 18 1.111 -0.622 -6.001 1.00 0.00 N ATOM 228 CA GLY A 18 0.673 -0.316 -4.654 1.00 0.00 C ATOM 229 C GLY A 18 -0.779 0.143 -4.662 1.00 0.00 C ATOM 230 O GLY A 18 -1.064 1.309 -4.926 1.00 0.00 O ATOM 0 H GLY A 18 1.309 0.197 -6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.780 -1.197 -4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.305 0.462 -4.227 1.00 0.00 H new ATOM 234 N VAL A 19 -1.697 -0.781 -4.372 1.00 0.00 N ATOM 235 CA VAL A 19 -3.113 -0.472 -4.347 1.00 0.00 C ATOM 236 C VAL A 19 -3.545 -0.150 -2.923 1.00 0.00 C ATOM 237 O VAL A 19 -3.568 -1.031 -2.067 1.00 0.00 O ATOM 238 CB VAL A 19 -3.901 -1.656 -4.897 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.380 -1.482 -4.563 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.727 -1.724 -6.411 1.00 0.00 C ATOM 0 H VAL A 19 -1.475 -1.752 -4.151 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.311 0.399 -4.971 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.532 -2.578 -4.447 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.944 -2.328 -4.956 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.505 -1.433 -3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.749 -0.560 -5.013 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.290 -2.570 -6.804 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.095 -0.802 -6.861 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.671 -1.848 -6.651 1.00 0.00 H new ATOM 250 N CYS A 20 -3.887 1.116 -2.673 1.00 0.00 N ATOM 251 CA CYS A 20 -4.317 1.551 -1.360 1.00 0.00 C ATOM 252 C CYS A 20 -5.507 0.715 -0.911 1.00 0.00 C ATOM 253 O CYS A 20 -6.331 0.317 -1.731 1.00 0.00 O ATOM 254 CB CYS A 20 -4.681 3.032 -1.408 1.00 0.00 C ATOM 255 SG CYS A 20 -4.305 3.776 0.198 1.00 0.00 S ATOM 0 H CYS A 20 -3.871 1.856 -3.375 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.508 1.416 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.120 3.533 -2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.739 3.154 -1.642 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.608 5.040 0.172 1.00 0.00 H new ATOM 260 N MET A 21 -5.597 0.450 0.395 1.00 0.00 N ATOM 261 CA MET A 21 -6.686 -0.337 0.939 1.00 0.00 C ATOM 262 C MET A 21 -6.964 0.087 2.374 1.00 0.00 C ATOM 263 O MET A 21 -6.197 -0.229 3.280 1.00 0.00 O ATOM 264 CB MET A 21 -6.322 -1.818 0.876 1.00 0.00 C ATOM 265 CG MET A 21 -7.596 -2.649 0.756 1.00 0.00 C ATOM 266 SD MET A 21 -8.436 -2.482 -0.838 1.00 0.00 S ATOM 267 CE MET A 21 -7.951 -4.056 -1.589 1.00 0.00 C ATOM 0 H MET A 21 -4.923 0.773 1.089 1.00 0.00 H new ATOM 0 HA MET A 21 -7.588 -0.171 0.351 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.670 -2.007 0.024 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.770 -2.106 1.770 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.350 -3.698 0.917 1.00 0.00 H new ATOM 0 HG3 MET A 21 -8.284 -2.358 1.550 1.00 0.00 H new ATOM 0 HE1 MET A 21 -8.382 -4.131 -2.588 1.00 0.00 H new ATOM 0 HE2 MET A 21 -6.864 -4.107 -1.658 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.315 -4.880 -0.975 1.00 0.00 H new ATOM 277 N HIS A 22 -8.069 0.808 2.579 1.00 0.00 N ATOM 278 CA HIS A 22 -8.441 1.272 3.901 1.00 0.00 C ATOM 279 C HIS A 22 -9.212 0.185 4.636 1.00 0.00 C ATOM 280 O HIS A 22 -10.333 -0.149 4.259 1.00 0.00 O ATOM 281 CB HIS A 22 -9.283 2.540 3.775 1.00 0.00 C ATOM 282 CG HIS A 22 -10.147 2.784 4.981 1.00 0.00 C ATOM 283 ND1 HIS A 22 -11.502 3.026 4.973 1.00 0.00 N ATOM 284 CD2 HIS A 22 -9.728 2.806 6.284 1.00 0.00 C ATOM 285 CE1 HIS A 22 -11.887 3.190 6.251 1.00 0.00 C ATOM 286 NE2 HIS A 22 -10.843 3.065 7.087 1.00 0.00 N ATOM 0 H HIS A 22 -8.717 1.079 1.840 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.543 1.501 4.474 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.624 3.396 3.626 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.914 2.466 2.890 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.717 2.651 6.630 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.900 3.395 6.564 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.860 3.143 8.104 1.00 0.00 H new ATOM 294 N ILE A 23 -8.606 -0.368 5.689 1.00 0.00 N ATOM 295 CA ILE A 23 -9.234 -1.412 6.474 1.00 0.00 C ATOM 296 C ILE A 23 -10.085 -0.790 7.572 1.00 0.00 C ATOM 297 O ILE A 23 -9.571 -0.069 8.425 1.00 0.00 O ATOM 298 CB ILE A 23 -8.159 -2.318 7.068 1.00 0.00 C ATOM 299 CG1 ILE A 23 -7.307 -2.901 5.946 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.822 -3.451 7.846 1.00 0.00 C ATOM 301 CD1 ILE A 23 -6.557 -4.127 6.460 1.00 0.00 C ATOM 0 H ILE A 23 -7.676 -0.102 6.012 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.883 -2.012 5.836 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.526 -1.738 7.740 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.938 -3.176 5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.600 -2.154 5.586 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.055 -4.098 8.271 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.430 -3.034 8.649 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.456 -4.031 7.175 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.948 -4.544 5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.914 -3.838 7.291 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.273 -4.876 6.799 1.00 0.00 H new ATOM 313 N GLU A 24 -11.390 -1.070 7.550 1.00 0.00 N ATOM 314 CA GLU A 24 -12.301 -0.537 8.544 1.00 0.00 C ATOM 315 C GLU A 24 -12.053 -1.207 9.888 1.00 0.00 C ATOM 316 O GLU A 24 -12.174 -0.573 10.934 1.00 0.00 O ATOM 317 CB GLU A 24 -13.739 -0.759 8.085 1.00 0.00 C ATOM 318 CG GLU A 24 -14.682 0.078 8.944 1.00 0.00 C ATOM 319 CD GLU A 24 -16.095 -0.487 8.909 1.00 0.00 C ATOM 320 OE1 GLU A 24 -16.553 -0.800 7.788 1.00 0.00 O ATOM 321 OE2 GLU A 24 -16.690 -0.596 10.002 1.00 0.00 O ATOM 0 H GLU A 24 -11.833 -1.665 6.850 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.131 0.533 8.660 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.844 -0.483 7.036 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.998 -1.815 8.164 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.320 0.100 9.972 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.689 1.108 8.586 1.00 0.00 H new ATOM 328 N SER A 25 -11.705 -2.495 9.857 1.00 0.00 N ATOM 329 CA SER A 25 -11.441 -3.244 11.069 1.00 0.00 C ATOM 330 C SER A 25 -10.225 -2.667 11.778 1.00 0.00 C ATOM 331 O SER A 25 -10.362 -1.875 12.708 1.00 0.00 O ATOM 332 CB SER A 25 -11.217 -4.713 10.720 1.00 0.00 C ATOM 333 OG SER A 25 -10.247 -4.811 9.701 1.00 0.00 O ATOM 0 H SER A 25 -11.601 -3.035 8.998 1.00 0.00 H new ATOM 0 HA SER A 25 -12.297 -3.170 11.740 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.889 -5.262 11.603 1.00 0.00 H new ATOM 0 HB3 SER A 25 -12.152 -5.167 10.392 1.00 0.00 H new ATOM 0 HG SER A 25 -10.101 -5.754 9.478 1.00 0.00 H new ATOM 339 N LEU A 26 -9.030 -3.066 11.336 1.00 0.00 N ATOM 340 CA LEU A 26 -7.797 -2.588 11.927 1.00 0.00 C ATOM 341 C LEU A 26 -7.880 -1.084 12.151 1.00 0.00 C ATOM 342 O LEU A 26 -7.242 -0.552 13.057 1.00 0.00 O ATOM 343 CB LEU A 26 -6.626 -2.934 11.011 1.00 0.00 C ATOM 344 CG LEU A 26 -5.953 -4.210 11.507 1.00 0.00 C ATOM 345 CD1 LEU A 26 -5.310 -3.951 12.866 1.00 0.00 C ATOM 346 CD2 LEU A 26 -6.995 -5.317 11.639 1.00 0.00 C ATOM 0 H LEU A 26 -8.900 -3.723 10.566 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.642 -3.071 12.892 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.978 -3.070 9.988 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.908 -2.114 10.995 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.186 -4.516 10.795 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.829 -4.863 13.221 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.565 -3.161 12.771 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.076 -3.644 13.578 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.514 -6.229 11.993 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.762 -5.011 12.350 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.454 -5.503 10.668 1.00 0.00 H new ATOM 358 N ASP A 27 -8.669 -0.399 11.320 1.00 0.00 N ATOM 359 CA ASP A 27 -8.831 1.036 11.430 1.00 0.00 C ATOM 360 C ASP A 27 -7.520 1.730 11.089 1.00 0.00 C ATOM 361 O ASP A 27 -7.116 2.667 11.774 1.00 0.00 O ATOM 362 CB ASP A 27 -9.279 1.390 12.846 1.00 0.00 C ATOM 363 CG ASP A 27 -9.752 2.835 12.921 1.00 0.00 C ATOM 364 OD1 ASP A 27 -10.785 3.128 12.281 1.00 0.00 O ATOM 365 OD2 ASP A 27 -9.073 3.619 13.618 1.00 0.00 O ATOM 0 H ASP A 27 -9.204 -0.825 10.563 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.592 1.375 10.727 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.084 0.723 13.154 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.454 1.237 13.542 1.00 0.00 H new ATOM 370 N SER A 28 -6.856 1.268 10.028 1.00 0.00 N ATOM 371 CA SER A 28 -5.597 1.846 9.604 1.00 0.00 C ATOM 372 C SER A 28 -5.515 1.846 8.084 1.00 0.00 C ATOM 373 O SER A 28 -6.464 1.457 7.407 1.00 0.00 O ATOM 374 CB SER A 28 -4.444 1.050 10.207 1.00 0.00 C ATOM 375 OG SER A 28 -3.265 1.823 10.162 1.00 0.00 O ATOM 0 H SER A 28 -7.178 0.492 9.450 1.00 0.00 H new ATOM 0 HA SER A 28 -5.531 2.877 9.952 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.675 0.779 11.237 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.303 0.120 9.657 1.00 0.00 H new ATOM 0 HG SER A 28 -2.524 1.313 10.551 1.00 0.00 H new ATOM 381 N TYR A 29 -4.374 2.286 7.548 1.00 0.00 N ATOM 382 CA TYR A 29 -4.174 2.335 6.113 1.00 0.00 C ATOM 383 C TYR A 29 -3.063 1.375 5.713 1.00 0.00 C ATOM 384 O TYR A 29 -1.952 1.456 6.233 1.00 0.00 O ATOM 385 CB TYR A 29 -3.832 3.763 5.698 1.00 0.00 C ATOM 386 CG TYR A 29 -4.831 4.787 6.180 1.00 0.00 C ATOM 387 CD1 TYR A 29 -6.038 4.966 5.493 1.00 0.00 C ATOM 388 CD2 TYR A 29 -4.551 5.558 7.315 1.00 0.00 C ATOM 389 CE1 TYR A 29 -6.964 5.915 5.940 1.00 0.00 C ATOM 390 CE2 TYR A 29 -5.478 6.507 7.762 1.00 0.00 C ATOM 391 CZ TYR A 29 -6.685 6.686 7.075 1.00 0.00 C ATOM 392 OH TYR A 29 -7.588 7.610 7.511 1.00 0.00 O ATOM 0 H TYR A 29 -3.577 2.612 8.095 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.088 2.031 5.603 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.846 4.019 6.086 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.770 3.812 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.254 4.371 4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.620 5.421 7.845 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.894 6.053 5.409 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.262 7.102 8.637 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.239 8.057 8.310 1.00 0.00 H new ATOM 402 N THR A 30 -3.364 0.465 4.785 1.00 0.00 N ATOM 403 CA THR A 30 -2.389 -0.502 4.322 1.00 0.00 C ATOM 404 C THR A 30 -2.391 -0.553 2.801 1.00 0.00 C ATOM 405 O THR A 30 -3.325 -0.074 2.162 1.00 0.00 O ATOM 406 CB THR A 30 -2.715 -1.873 4.909 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.737 -2.478 4.149 1.00 0.00 O ATOM 408 CG2 THR A 30 -3.183 -1.710 6.353 1.00 0.00 C ATOM 0 H THR A 30 -4.280 0.384 4.343 1.00 0.00 H new ATOM 0 HA THR A 30 -1.394 -0.206 4.653 1.00 0.00 H new ATOM 0 HB THR A 30 -1.824 -2.500 4.885 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.946 -3.359 4.524 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.416 -2.689 6.773 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.393 -1.242 6.941 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.074 -1.083 6.378 1.00 0.00 H new ATOM 416 N CYS A 31 -1.338 -1.137 2.223 1.00 0.00 N ATOM 417 CA CYS A 31 -1.217 -1.252 0.784 1.00 0.00 C ATOM 418 C CYS A 31 -0.879 -2.689 0.414 1.00 0.00 C ATOM 419 O CYS A 31 -0.183 -3.375 1.160 1.00 0.00 O ATOM 420 CB CYS A 31 -0.138 -0.295 0.286 1.00 0.00 C ATOM 421 SG CYS A 31 -0.938 1.151 -0.451 1.00 0.00 S ATOM 0 H CYS A 31 -0.556 -1.537 2.742 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.162 -0.986 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.507 0.009 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.497 -0.791 -0.448 1.00 0.00 H new ATOM 426 N ASN A 32 -1.373 -3.145 -0.740 1.00 0.00 N ATOM 427 CA ASN A 32 -1.118 -4.496 -1.198 1.00 0.00 C ATOM 428 C ASN A 32 0.043 -4.500 -2.181 1.00 0.00 C ATOM 429 O ASN A 32 0.070 -3.704 -3.118 1.00 0.00 O ATOM 430 CB ASN A 32 -2.380 -5.056 -1.848 1.00 0.00 C ATOM 431 CG ASN A 32 -2.584 -6.516 -1.468 1.00 0.00 C ATOM 432 OD1 ASN A 32 -2.151 -7.413 -2.188 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.244 -6.752 -0.332 1.00 0.00 N ATOM 0 H ASN A 32 -1.952 -2.590 -1.370 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.849 -5.127 -0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.245 -4.471 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.307 -4.965 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.408 -7.712 -0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.584 -5.973 0.232 1.00 0.00 H new ATOM 440 N CYS A 33 1.004 -5.401 -1.966 1.00 0.00 N ATOM 441 CA CYS A 33 2.162 -5.511 -2.829 1.00 0.00 C ATOM 442 C CYS A 33 2.253 -6.925 -3.384 1.00 0.00 C ATOM 443 O CYS A 33 1.728 -7.861 -2.785 1.00 0.00 O ATOM 444 CB CYS A 33 3.420 -5.156 -2.040 1.00 0.00 C ATOM 445 SG CYS A 33 3.487 -3.359 -1.831 1.00 0.00 S ATOM 0 H CYS A 33 0.994 -6.066 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 33 2.068 -4.817 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.408 -5.649 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.308 -5.509 -2.565 1.00 0.00 H new ATOM 450 N VAL A 34 2.920 -7.080 -4.530 1.00 0.00 N ATOM 451 CA VAL A 34 3.074 -8.377 -5.157 1.00 0.00 C ATOM 452 C VAL A 34 4.270 -9.101 -4.555 1.00 0.00 C ATOM 453 O VAL A 34 5.030 -8.515 -3.787 1.00 0.00 O ATOM 454 CB VAL A 34 3.251 -8.197 -6.661 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.676 -9.408 -7.390 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.518 -6.937 -7.112 1.00 0.00 C ATOM 0 H VAL A 34 3.361 -6.313 -5.038 1.00 0.00 H new ATOM 0 HA VAL A 34 2.183 -8.979 -4.980 1.00 0.00 H new ATOM 0 HB VAL A 34 4.312 -8.103 -6.893 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.802 -9.279 -8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.199 -10.309 -7.068 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.615 -9.502 -7.158 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.644 -6.808 -8.187 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.457 -7.030 -6.880 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.928 -6.071 -6.592 1.00 0.00 H new ATOM 466 N ILE A 35 4.436 -10.378 -4.907 1.00 0.00 N ATOM 467 CA ILE A 35 5.537 -11.175 -4.404 1.00 0.00 C ATOM 468 C ILE A 35 6.845 -10.689 -5.015 1.00 0.00 C ATOM 469 O ILE A 35 6.919 -10.451 -6.218 1.00 0.00 O ATOM 470 CB ILE A 35 5.296 -12.644 -4.738 1.00 0.00 C ATOM 471 CG1 ILE A 35 4.055 -13.137 -3.998 1.00 0.00 C ATOM 472 CG2 ILE A 35 6.506 -13.469 -4.308 1.00 0.00 C ATOM 473 CD1 ILE A 35 4.087 -12.632 -2.559 1.00 0.00 C ATOM 0 H ILE A 35 3.813 -10.877 -5.543 1.00 0.00 H new ATOM 0 HA ILE A 35 5.603 -11.070 -3.321 1.00 0.00 H new ATOM 0 HB ILE A 35 5.146 -12.752 -5.812 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.155 -12.782 -4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.019 -14.226 -4.012 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.334 -14.519 -4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.392 -13.117 -4.836 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.657 -13.361 -3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.201 -12.984 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.980 -13.009 -2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.102 -11.542 -2.556 1.00 0.00 H new ATOM 485 N GLY A 36 7.878 -10.544 -4.182 1.00 0.00 N ATOM 486 CA GLY A 36 9.172 -10.088 -4.648 1.00 0.00 C ATOM 487 C GLY A 36 9.519 -8.748 -4.015 1.00 0.00 C ATOM 488 O GLY A 36 10.689 -8.450 -3.782 1.00 0.00 O ATOM 0 H GLY A 36 7.835 -10.738 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.936 -10.824 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.163 -9.993 -5.734 1.00 0.00 H new ATOM 492 N TYR A 37 8.495 -7.938 -3.736 1.00 0.00 N ATOM 493 CA TYR A 37 8.696 -6.635 -3.134 1.00 0.00 C ATOM 494 C TYR A 37 8.344 -6.690 -1.654 1.00 0.00 C ATOM 495 O TYR A 37 7.282 -7.187 -1.284 1.00 0.00 O ATOM 496 CB TYR A 37 7.833 -5.604 -3.857 1.00 0.00 C ATOM 497 CG TYR A 37 8.116 -5.513 -5.337 1.00 0.00 C ATOM 498 CD1 TYR A 37 9.171 -4.718 -5.800 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.324 -6.223 -6.247 1.00 0.00 C ATOM 500 CE1 TYR A 37 9.434 -4.633 -7.173 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.586 -6.138 -7.619 1.00 0.00 C ATOM 502 CZ TYR A 37 8.641 -5.343 -8.082 1.00 0.00 C ATOM 503 OH TYR A 37 8.897 -5.260 -9.419 1.00 0.00 O ATOM 0 H TYR A 37 7.519 -8.170 -3.921 1.00 0.00 H new ATOM 0 HA TYR A 37 9.742 -6.344 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.782 -5.855 -3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.993 -4.626 -3.404 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.782 -4.170 -5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.510 -6.837 -5.890 1.00 0.00 H new ATOM 0 HE1 TYR A 37 10.248 -4.020 -7.530 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.974 -6.686 -8.321 1.00 0.00 H new ATOM 0 HH TYR A 37 8.255 -5.814 -9.910 1.00 0.00 H new ATOM 513 N SER A 38 9.239 -6.177 -0.807 1.00 0.00 N ATOM 514 CA SER A 38 9.019 -6.170 0.625 1.00 0.00 C ATOM 515 C SER A 38 9.687 -4.951 1.245 1.00 0.00 C ATOM 516 O SER A 38 9.182 -4.385 2.211 1.00 0.00 O ATOM 517 CB SER A 38 9.572 -7.457 1.231 1.00 0.00 C ATOM 518 OG SER A 38 10.853 -7.713 0.698 1.00 0.00 O ATOM 0 H SER A 38 10.124 -5.761 -1.098 1.00 0.00 H new ATOM 0 HA SER A 38 7.950 -6.117 0.831 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.629 -7.366 2.316 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.903 -8.290 1.016 1.00 0.00 H new ATOM 0 HG SER A 38 11.210 -8.538 1.087 1.00 0.00 H new ATOM 524 N GLY A 39 10.828 -4.545 0.683 1.00 0.00 N ATOM 525 CA GLY A 39 11.557 -3.397 1.183 1.00 0.00 C ATOM 526 C GLY A 39 10.596 -2.257 1.493 1.00 0.00 C ATOM 527 O GLY A 39 9.478 -2.226 0.983 1.00 0.00 O ATOM 0 H GLY A 39 11.261 -5.001 -0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.109 -3.671 2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.291 -3.073 0.445 1.00 0.00 H new ATOM 531 N ASP A 40 11.037 -1.318 2.333 1.00 0.00 N ATOM 532 CA ASP A 40 10.217 -0.183 2.708 1.00 0.00 C ATOM 533 C ASP A 40 9.426 0.302 1.502 1.00 0.00 C ATOM 534 O ASP A 40 10.008 0.695 0.493 1.00 0.00 O ATOM 535 CB ASP A 40 11.109 0.929 3.253 1.00 0.00 C ATOM 536 CG ASP A 40 10.323 1.857 4.168 1.00 0.00 C ATOM 537 OD1 ASP A 40 9.847 1.358 5.210 1.00 0.00 O ATOM 538 OD2 ASP A 40 10.212 3.049 3.808 1.00 0.00 O ATOM 0 H ASP A 40 11.962 -1.329 2.763 1.00 0.00 H new ATOM 0 HA ASP A 40 9.512 -0.479 3.485 1.00 0.00 H new ATOM 0 HB2 ASP A 40 11.945 0.494 3.801 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.532 1.500 2.426 1.00 0.00 H new ATOM 543 N ARG A 41 8.096 0.274 1.607 1.00 0.00 N ATOM 544 CA ARG A 41 7.234 0.709 0.527 1.00 0.00 C ATOM 545 C ARG A 41 7.418 -0.203 -0.679 1.00 0.00 C ATOM 546 O ARG A 41 7.398 0.260 -1.817 1.00 0.00 O ATOM 547 CB ARG A 41 7.562 2.155 0.166 1.00 0.00 C ATOM 548 CG ARG A 41 7.486 3.021 1.420 1.00 0.00 C ATOM 549 CD ARG A 41 8.161 4.364 1.152 1.00 0.00 C ATOM 550 NE ARG A 41 7.481 5.089 0.079 1.00 0.00 N ATOM 551 CZ ARG A 41 7.960 6.225 -0.447 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.109 6.741 0.009 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.290 6.844 -1.428 1.00 0.00 N ATOM 0 H ARG A 41 7.599 -0.049 2.437 1.00 0.00 H new ATOM 0 HA ARG A 41 6.192 0.655 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.559 2.215 -0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.862 2.521 -0.585 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.446 3.175 1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.974 2.516 2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.156 4.965 2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.205 4.203 0.882 1.00 0.00 H new ATOM 0 HE ARG A 41 6.605 4.714 -0.285 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.619 6.269 0.756 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.474 7.605 -0.391 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.415 6.451 -1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.655 7.708 -1.828 1.00 0.00 H new ATOM 567 N CYS A 42 7.598 -1.501 -0.425 1.00 0.00 N ATOM 568 CA CYS A 42 7.784 -2.472 -1.484 1.00 0.00 C ATOM 569 C CYS A 42 8.769 -1.928 -2.509 1.00 0.00 C ATOM 570 O CYS A 42 8.692 -2.270 -3.686 1.00 0.00 O ATOM 571 CB CYS A 42 6.438 -2.779 -2.135 1.00 0.00 C ATOM 572 SG CYS A 42 5.209 -3.040 -0.832 1.00 0.00 S ATOM 0 H CYS A 42 7.618 -1.897 0.515 1.00 0.00 H new ATOM 0 HA CYS A 42 8.190 -3.396 -1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.134 -1.956 -2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.516 -3.666 -2.764 1.00 0.00 H new ATOM 577 N GLU A 43 9.696 -1.079 -2.059 1.00 0.00 N ATOM 578 CA GLU A 43 10.687 -0.496 -2.941 1.00 0.00 C ATOM 579 C GLU A 43 11.762 -1.524 -3.265 1.00 0.00 C ATOM 580 O GLU A 43 12.004 -1.830 -4.431 1.00 0.00 O ATOM 581 CB GLU A 43 11.298 0.734 -2.276 1.00 0.00 C ATOM 582 CG GLU A 43 12.548 1.158 -3.041 1.00 0.00 C ATOM 583 CD GLU A 43 12.187 1.684 -4.423 1.00 0.00 C ATOM 584 OE1 GLU A 43 11.699 2.834 -4.482 1.00 0.00 O ATOM 585 OE2 GLU A 43 12.405 0.928 -5.393 1.00 0.00 O ATOM 0 H GLU A 43 9.774 -0.785 -1.085 1.00 0.00 H new ATOM 0 HA GLU A 43 10.213 -0.191 -3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.574 1.549 -2.260 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.551 0.512 -1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.078 1.929 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 43 13.226 0.310 -3.136 1.00 0.00 H new ATOM 592 N HIS A 44 12.409 -2.059 -2.227 1.00 0.00 N ATOM 593 CA HIS A 44 13.454 -3.047 -2.406 1.00 0.00 C ATOM 594 C HIS A 44 12.921 -4.227 -3.207 1.00 0.00 C ATOM 595 O HIS A 44 12.332 -5.147 -2.645 1.00 0.00 O ATOM 596 CB HIS A 44 13.960 -3.504 -1.041 1.00 0.00 C ATOM 597 CG HIS A 44 15.304 -4.175 -1.116 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.609 -5.304 -1.842 1.00 0.00 N ATOM 599 CD2 HIS A 44 16.443 -3.771 -0.473 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.911 -5.571 -1.636 1.00 0.00 C ATOM 601 NE2 HIS A 44 17.463 -4.666 -0.810 1.00 0.00 N ATOM 0 H HIS A 44 12.220 -1.818 -1.254 1.00 0.00 H new ATOM 0 HA HIS A 44 14.284 -2.606 -2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.025 -2.643 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.238 -4.193 -0.602 1.00 0.00 H new ATOM 0 HD2 HIS A 44 16.537 -2.914 0.178 1.00 0.00 H new ATOM 0 HE1 HIS A 44 17.442 -6.402 -2.076 1.00 0.00 H new ATOM 0 HE2 HIS A 44 18.432 -4.638 -0.493 1.00 0.00 H new ATOM 609 N ALA A 45 13.130 -4.197 -4.525 1.00 0.00 N ATOM 610 CA ALA A 45 12.670 -5.260 -5.396 1.00 0.00 C ATOM 611 C ALA A 45 13.565 -6.481 -5.236 1.00 0.00 C ATOM 612 O ALA A 45 14.764 -6.414 -5.497 1.00 0.00 O ATOM 613 CB ALA A 45 12.677 -4.771 -6.842 1.00 0.00 C ATOM 0 H ALA A 45 13.618 -3.441 -5.006 1.00 0.00 H new ATOM 0 HA ALA A 45 11.652 -5.542 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.331 -5.570 -7.498 1.00 0.00 H new ATOM 0 HB2 ALA A 45 12.015 -3.910 -6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.690 -4.483 -7.124 1.00 0.00 H new