USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=10 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= -0.265 X(o=0.87,f=0.75) USER MOD Set 1.2: A 48 CYS SG : rot 150:sc= 0.417 USER MOD Set 1.3: A 51 CYS SG : rot -56:sc= 0.713 USER MOD Set 2.1: A 31 CYS SG : rot 149:sc= -1.49 USER MOD Set 2.2: A 34 CYS SG : rot -90:sc= -0.506 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.655 K(o=-3.1,f=-4.9) USER MOD Set 2.4: A 59 CYS SG : rot 105:sc= -0.475 USER MOD Single : A 13 HIS :FLIP no HE2:sc= -0.925 F(o=-2.8!,f=-0.92) 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= 1.1 K(o=1.1,f=-0.16) 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 46 TYR OH : rot 30:sc= -0.405 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.1!) USER MOD Single : A 52 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.88) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.051 -7.726 -7.871 1.00 0.00 N ATOM 138 CA ILE A 12 4.527 -8.145 -6.576 1.00 0.00 C ATOM 139 C ILE A 12 5.612 -8.102 -5.505 1.00 0.00 C ATOM 140 O ILE A 12 6.731 -8.567 -5.721 1.00 0.00 O ATOM 141 CB ILE A 12 3.941 -9.568 -6.639 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.897 -9.663 -7.755 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.329 -9.949 -5.299 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.196 -11.002 -7.813 1.00 0.00 C ATOM 0 HA ILE A 12 3.733 -7.445 -6.315 1.00 0.00 H new ATOM 0 HB ILE A 12 4.747 -10.268 -6.860 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.154 -8.878 -7.614 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.382 -9.474 -8.713 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.919 -10.957 -5.360 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.096 -9.915 -4.526 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.532 -9.248 -5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.471 -10.998 -8.626 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.930 -11.790 -7.985 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.682 -11.185 -6.869 1.00 0.00 H new ATOM 156 N HIS A 13 5.272 -7.542 -4.348 1.00 0.00 N ATOM 157 CA HIS A 13 6.216 -7.441 -3.241 1.00 0.00 C ATOM 158 C HIS A 13 5.976 -8.548 -2.219 1.00 0.00 C ATOM 159 O HIS A 13 5.045 -8.476 -1.418 1.00 0.00 O ATOM 160 CB HIS A 13 6.098 -6.074 -2.567 1.00 0.00 C ATOM 161 CG HIS A 13 6.087 -4.929 -3.532 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.378 -4.735 -4.669 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.874 -3.807 -3.378 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.745 -3.513 -5.176 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.650 -2.973 -4.378 1.00 0.00 N flip ATOM 0 H HIS A 13 4.350 -7.151 -4.153 1.00 0.00 H new ATOM 0 HA HIS A 13 7.223 -7.554 -3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.183 -6.048 -1.975 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.930 -5.947 -1.874 1.00 0.00 H new ATOM 0 HD1 HIS A 13 4.697 -5.378 -5.074 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.566 -3.637 -2.566 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.357 -3.066 -6.079 1.00 0.00 H new ATOM 173 N TYR A 14 6.822 -9.571 -2.254 1.00 0.00 N ATOM 174 CA TYR A 14 6.700 -10.696 -1.334 1.00 0.00 C ATOM 175 C TYR A 14 7.217 -10.323 0.052 1.00 0.00 C ATOM 176 O TYR A 14 8.098 -10.988 0.598 1.00 0.00 O ATOM 177 CB TYR A 14 7.468 -11.905 -1.868 1.00 0.00 C ATOM 178 CG TYR A 14 7.051 -12.321 -3.261 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.711 -12.494 -3.584 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.997 -12.538 -4.255 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.326 -12.874 -4.855 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.621 -12.917 -5.529 1.00 0.00 C ATOM 183 CZ TYR A 14 6.285 -13.084 -5.824 1.00 0.00 C ATOM 184 OH TYR A 14 5.905 -13.462 -7.092 1.00 0.00 O ATOM 0 H TYR A 14 7.600 -9.645 -2.910 1.00 0.00 H new ATOM 0 HA TYR A 14 5.644 -10.953 -1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.534 -11.676 -1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.324 -12.745 -1.189 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.957 -12.329 -2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.045 -12.408 -4.028 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.280 -13.006 -5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.370 -13.082 -6.290 1.00 0.00 H new ATOM 0 HH TYR A 14 6.701 -13.567 -7.654 1.00 0.00 H new ATOM 194 N ILE A 15 6.662 -9.255 0.616 1.00 0.00 N ATOM 195 CA ILE A 15 7.065 -8.794 1.939 1.00 0.00 C ATOM 196 C ILE A 15 6.219 -9.443 3.028 1.00 0.00 C ATOM 197 O ILE A 15 5.002 -9.573 2.890 1.00 0.00 O ATOM 198 CB ILE A 15 6.952 -7.262 2.060 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.240 -6.593 1.578 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.648 -6.866 3.498 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.199 -6.181 0.123 1.00 0.00 C ATOM 0 H ILE A 15 5.932 -8.693 0.177 1.00 0.00 H new ATOM 0 HA ILE A 15 8.107 -9.084 2.071 1.00 0.00 H new ATOM 0 HB ILE A 15 6.131 -6.922 1.428 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.434 -5.713 2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.074 -7.278 1.730 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.571 -5.781 3.568 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.706 -7.317 3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.449 -7.216 4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.145 -5.714 -0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.036 -7.061 -0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.386 -5.472 -0.031 1.00 0.00 H new ATOM 213 N LYS A 16 6.871 -9.848 4.113 1.00 0.00 N ATOM 214 CA LYS A 16 6.179 -10.482 5.229 1.00 0.00 C ATOM 215 C LYS A 16 5.221 -11.559 4.734 1.00 0.00 C ATOM 216 O LYS A 16 4.242 -11.887 5.404 1.00 0.00 O ATOM 217 CB LYS A 16 5.413 -9.435 6.041 1.00 0.00 C ATOM 218 CG LYS A 16 6.302 -8.362 6.643 1.00 0.00 C ATOM 219 CD LYS A 16 6.880 -8.801 7.979 1.00 0.00 C ATOM 220 CE LYS A 16 8.131 -8.012 8.330 1.00 0.00 C ATOM 221 NZ LYS A 16 8.964 -8.716 9.345 1.00 0.00 N ATOM 0 H LYS A 16 7.878 -9.748 4.243 1.00 0.00 H new ATOM 0 HA LYS A 16 6.926 -10.953 5.868 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.670 -8.961 5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.869 -9.936 6.842 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.113 -8.131 5.953 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.727 -7.446 6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.133 -8.668 8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.117 -9.864 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.720 -7.846 7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.847 -7.031 8.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.808 -8.146 9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.410 -8.852 10.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.257 -9.642 8.972 1.00 0.00 H new ATOM 235 N ASN A 17 5.510 -12.108 3.559 1.00 0.00 N ATOM 236 CA ASN A 17 4.673 -13.150 2.975 1.00 0.00 C ATOM 237 C ASN A 17 3.382 -12.561 2.416 1.00 0.00 C ATOM 238 O ASN A 17 2.326 -13.195 2.463 1.00 0.00 O ATOM 239 CB ASN A 17 4.348 -14.219 4.022 1.00 0.00 C ATOM 240 CG ASN A 17 4.152 -15.591 3.406 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.979 -16.486 3.583 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.055 -15.761 2.678 1.00 0.00 N ATOM 0 H ASN A 17 6.317 -11.849 2.992 1.00 0.00 H new ATOM 0 HA ASN A 17 5.226 -13.609 2.156 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.155 -14.264 4.754 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.445 -13.933 4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.870 -16.662 2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.398 -14.990 2.559 1.00 0.00 H new ATOM 249 N HIS A 18 3.473 -11.345 1.886 1.00 0.00 N ATOM 250 CA HIS A 18 2.312 -10.671 1.316 1.00 0.00 C ATOM 251 C HIS A 18 2.448 -10.543 -0.198 1.00 0.00 C ATOM 252 O HIS A 18 3.442 -10.977 -0.780 1.00 0.00 O ATOM 253 CB HIS A 18 2.141 -9.287 1.942 1.00 0.00 C ATOM 254 CG HIS A 18 1.445 -9.312 3.268 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.091 -9.100 3.412 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.925 -9.529 4.516 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.233 -9.182 4.690 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.862 -9.443 5.381 1.00 0.00 N ATOM 0 H HIS A 18 4.338 -10.807 1.840 1.00 0.00 H new ATOM 0 HA HIS A 18 1.430 -11.272 1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.122 -8.829 2.064 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.577 -8.654 1.257 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.952 -9.732 4.781 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.224 -9.057 5.100 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.910 -9.561 6.393 1.00 0.00 H new ATOM 266 N GLU A 19 1.442 -9.945 -0.830 1.00 0.00 N ATOM 267 CA GLU A 19 1.451 -9.762 -2.276 1.00 0.00 C ATOM 268 C GLU A 19 1.210 -8.300 -2.641 1.00 0.00 C ATOM 269 O GLU A 19 0.706 -7.993 -3.721 1.00 0.00 O ATOM 270 CB GLU A 19 0.384 -10.644 -2.930 1.00 0.00 C ATOM 271 CG GLU A 19 0.838 -12.076 -3.164 1.00 0.00 C ATOM 272 CD GLU A 19 0.595 -12.968 -1.961 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.711 -12.473 -0.822 1.00 0.00 O ATOM 274 OE2 GLU A 19 0.290 -14.162 -2.163 1.00 0.00 O ATOM 0 H GLU A 19 0.612 -9.580 -0.363 1.00 0.00 H new ATOM 0 HA GLU A 19 2.433 -10.054 -2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.505 -10.652 -2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.095 -10.203 -3.884 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.311 -12.484 -4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.900 -12.081 -3.407 1.00 0.00 H new ATOM 281 N PHE A 20 1.574 -7.402 -1.732 1.00 0.00 N ATOM 282 CA PHE A 20 1.398 -5.973 -1.957 1.00 0.00 C ATOM 283 C PHE A 20 1.712 -5.606 -3.404 1.00 0.00 C ATOM 284 O PHE A 20 2.874 -5.585 -3.811 1.00 0.00 O ATOM 285 CB PHE A 20 2.294 -5.171 -1.009 1.00 0.00 C ATOM 286 CG PHE A 20 1.913 -5.311 0.438 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.640 -4.976 0.869 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.830 -5.780 1.366 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.289 -5.103 2.199 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.483 -5.909 2.697 1.00 0.00 C ATOM 291 CZ PHE A 20 1.211 -5.572 3.114 1.00 0.00 C ATOM 0 H PHE A 20 1.993 -7.639 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 20 0.355 -5.726 -1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.327 -5.495 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.253 -4.118 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.086 -4.612 0.157 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.826 -6.047 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.706 -4.836 2.523 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.207 -6.273 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.937 -5.675 4.154 1.00 0.00 H new ATOM 301 N ILE A 21 0.669 -5.317 -4.175 1.00 0.00 N ATOM 302 CA ILE A 21 0.833 -4.951 -5.576 1.00 0.00 C ATOM 303 C ILE A 21 0.623 -3.455 -5.782 1.00 0.00 C ATOM 304 O ILE A 21 -0.399 -2.901 -5.378 1.00 0.00 O ATOM 305 CB ILE A 21 -0.146 -5.725 -6.479 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.396 -7.126 -6.772 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.388 -4.963 -7.773 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.414 -7.883 -7.802 1.00 0.00 C ATOM 0 H ILE A 21 -0.299 -5.329 -3.853 1.00 0.00 H new ATOM 0 HA ILE A 21 1.854 -5.213 -5.853 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.097 -5.826 -5.957 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.426 -7.043 -7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.418 -7.700 -5.845 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.082 -5.523 -8.400 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.812 -3.985 -7.545 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.557 -4.834 -8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.027 -8.867 -7.960 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.438 -7.997 -7.447 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.415 -7.331 -8.742 1.00 0.00 H new ATOM 320 N ALA A 22 1.596 -2.807 -6.414 1.00 0.00 N ATOM 321 CA ALA A 22 1.515 -1.376 -6.677 1.00 0.00 C ATOM 322 C ALA A 22 0.164 -1.003 -7.278 1.00 0.00 C ATOM 323 O ALA A 22 -0.212 -1.498 -8.342 1.00 0.00 O ATOM 324 CB ALA A 22 2.644 -0.945 -7.603 1.00 0.00 C ATOM 0 H ALA A 22 2.450 -3.251 -6.753 1.00 0.00 H new ATOM 0 HA ALA A 22 1.618 -0.851 -5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.571 0.126 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.603 -1.167 -7.135 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.567 -1.485 -8.547 1.00 0.00 H new ATOM 330 N THR A 23 -0.563 -0.129 -6.590 1.00 0.00 N ATOM 331 CA THR A 23 -1.873 0.308 -7.055 1.00 0.00 C ATOM 332 C THR A 23 -2.082 1.796 -6.793 1.00 0.00 C ATOM 333 O THR A 23 -1.632 2.327 -5.778 1.00 0.00 O ATOM 334 CB THR A 23 -3.005 -0.484 -6.375 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.190 -0.436 -7.178 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.301 0.074 -4.991 1.00 0.00 C ATOM 0 H THR A 23 -0.267 0.290 -5.709 1.00 0.00 H new ATOM 0 HA THR A 23 -1.904 0.122 -8.129 1.00 0.00 H new ATOM 0 HB THR A 23 -2.680 -1.519 -6.270 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.904 -0.944 -6.738 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.104 -0.502 -4.531 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.406 0.007 -4.373 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.606 1.117 -5.077 1.00 0.00 H new ATOM 344 N PHE A 24 -2.767 2.464 -7.715 1.00 0.00 N ATOM 345 CA PHE A 24 -3.035 3.892 -7.583 1.00 0.00 C ATOM 346 C PHE A 24 -4.359 4.132 -6.862 1.00 0.00 C ATOM 347 O PHE A 24 -5.428 3.803 -7.377 1.00 0.00 O ATOM 348 CB PHE A 24 -3.065 4.556 -8.961 1.00 0.00 C ATOM 349 CG PHE A 24 -2.920 6.050 -8.909 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.732 6.630 -8.493 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.972 6.874 -9.275 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.596 8.005 -8.444 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.841 8.249 -9.228 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.652 8.815 -8.812 1.00 0.00 C ATOM 0 H PHE A 24 -3.147 2.040 -8.561 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.233 4.334 -6.991 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.263 4.142 -9.573 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.004 4.307 -9.455 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.903 6.001 -8.204 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.904 6.437 -9.601 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.665 8.445 -8.118 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.668 8.881 -9.516 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.548 9.889 -8.775 1.00 0.00 H new ATOM 436 N PHE A 30 -7.950 4.430 4.119 1.00 0.00 N ATOM 437 CA PHE A 30 -7.562 4.160 5.499 1.00 0.00 C ATOM 438 C PHE A 30 -6.466 3.101 5.558 1.00 0.00 C ATOM 439 O PHE A 30 -6.619 2.001 5.026 1.00 0.00 O ATOM 440 CB PHE A 30 -8.774 3.703 6.312 1.00 0.00 C ATOM 441 CG PHE A 30 -8.551 3.747 7.797 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.135 4.916 8.413 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.759 2.620 8.575 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.929 4.958 9.779 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.555 2.658 9.942 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.140 3.829 10.545 1.00 0.00 C ATOM 0 HA PHE A 30 -7.174 5.083 5.928 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.628 4.333 6.062 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.033 2.685 6.022 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.970 5.803 7.820 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -9.084 1.702 8.109 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.603 5.875 10.248 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.720 1.772 10.538 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.981 3.861 11.613 1.00 0.00 H new ATOM 456 N CYS A 31 -5.357 3.439 6.208 1.00 0.00 N ATOM 457 CA CYS A 31 -4.233 2.520 6.338 1.00 0.00 C ATOM 458 C CYS A 31 -4.440 1.571 7.515 1.00 0.00 C ATOM 459 O CYS A 31 -5.270 1.821 8.389 1.00 0.00 O ATOM 460 CB CYS A 31 -2.929 3.297 6.519 1.00 0.00 C ATOM 461 SG CYS A 31 -1.436 2.253 6.535 1.00 0.00 S ATOM 0 H CYS A 31 -5.213 4.345 6.654 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.172 1.930 5.424 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.840 4.028 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.978 3.856 7.454 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.434 2.922 6.047 1.00 0.00 H new ATOM 466 N SER A 32 -3.681 0.480 7.529 1.00 0.00 N ATOM 467 CA SER A 32 -3.783 -0.509 8.595 1.00 0.00 C ATOM 468 C SER A 32 -2.623 -0.369 9.577 1.00 0.00 C ATOM 469 O SER A 32 -2.788 -0.559 10.782 1.00 0.00 O ATOM 470 CB SER A 32 -3.803 -1.922 8.011 1.00 0.00 C ATOM 471 OG SER A 32 -3.936 -2.895 9.032 1.00 0.00 O ATOM 0 H SER A 32 -2.988 0.259 6.814 1.00 0.00 H new ATOM 0 HA SER A 32 -4.716 -0.333 9.131 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.629 -2.015 7.306 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.885 -2.101 7.452 1.00 0.00 H new ATOM 0 HG SER A 32 -3.948 -3.790 8.632 1.00 0.00 H new ATOM 477 N VAL A 33 -1.448 -0.038 9.052 1.00 0.00 N ATOM 478 CA VAL A 33 -0.259 0.129 9.881 1.00 0.00 C ATOM 479 C VAL A 33 -0.341 1.405 10.710 1.00 0.00 C ATOM 480 O VAL A 33 -0.496 1.358 11.930 1.00 0.00 O ATOM 481 CB VAL A 33 1.021 0.166 9.025 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.223 0.538 9.879 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.239 -1.172 8.336 1.00 0.00 C ATOM 0 H VAL A 33 -1.293 0.120 8.056 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.216 -0.731 10.549 1.00 0.00 H new ATOM 0 HB VAL A 33 0.902 0.929 8.256 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.118 0.559 9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.065 1.522 10.321 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.349 -0.200 10.671 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.148 -1.128 7.735 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.338 -1.956 9.087 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.388 -1.392 7.691 1.00 0.00 H new ATOM 493 N CYS A 34 -0.236 2.547 10.038 1.00 0.00 N ATOM 494 CA CYS A 34 -0.298 3.840 10.711 1.00 0.00 C ATOM 495 C CYS A 34 -1.733 4.354 10.769 1.00 0.00 C ATOM 496 O CYS A 34 -2.083 5.156 11.636 1.00 0.00 O ATOM 497 CB CYS A 34 0.591 4.856 9.992 1.00 0.00 C ATOM 498 SG CYS A 34 -0.097 5.464 8.420 1.00 0.00 S ATOM 0 H CYS A 34 -0.108 2.604 9.028 1.00 0.00 H new ATOM 0 HA CYS A 34 0.064 3.709 11.731 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.763 5.705 10.654 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.562 4.401 9.799 1.00 0.00 H new ATOM 0 HG CYS A 34 0.297 4.696 7.448 1.00 0.00 H new ATOM 503 N LYS A 35 -2.561 3.887 9.841 1.00 0.00 N ATOM 504 CA LYS A 35 -3.959 4.298 9.786 1.00 0.00 C ATOM 505 C LYS A 35 -4.077 5.797 9.526 1.00 0.00 C ATOM 506 O LYS A 35 -4.783 6.507 10.240 1.00 0.00 O ATOM 507 CB LYS A 35 -4.670 3.940 11.093 1.00 0.00 C ATOM 508 CG LYS A 35 -4.835 2.444 11.305 1.00 0.00 C ATOM 509 CD LYS A 35 -5.117 2.116 12.761 1.00 0.00 C ATOM 510 CE LYS A 35 -5.518 0.659 12.937 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.969 0.448 12.673 1.00 0.00 N ATOM 0 H LYS A 35 -2.288 3.223 9.116 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.435 3.765 8.963 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.108 4.357 11.929 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.653 4.411 11.103 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.651 2.075 10.683 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.930 1.928 10.983 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.231 2.326 13.360 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.913 2.761 13.133 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.931 0.037 12.261 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.283 0.337 13.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.203 -0.557 12.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.529 1.023 13.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.189 0.731 11.697 1.00 0.00 H new ATOM 676 N GLY A 45 0.713 4.085 -3.111 1.00 0.00 N ATOM 677 CA GLY A 45 1.130 3.267 -1.988 1.00 0.00 C ATOM 678 C GLY A 45 1.187 1.793 -2.335 1.00 0.00 C ATOM 679 O GLY A 45 1.755 1.410 -3.357 1.00 0.00 O ATOM 0 HA2 GLY A 45 2.112 3.595 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.439 3.415 -1.158 1.00 0.00 H new ATOM 683 N TYR A 46 0.598 0.962 -1.481 1.00 0.00 N ATOM 684 CA TYR A 46 0.587 -0.479 -1.699 1.00 0.00 C ATOM 685 C TYR A 46 -0.721 -1.094 -1.210 1.00 0.00 C ATOM 686 O TYR A 46 -1.287 -0.662 -0.206 1.00 0.00 O ATOM 687 CB TYR A 46 1.771 -1.133 -0.986 1.00 0.00 C ATOM 688 CG TYR A 46 3.116 -0.701 -1.524 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.368 -0.684 -2.891 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.136 -0.309 -0.665 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.595 -0.290 -3.386 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.367 0.089 -1.153 1.00 0.00 C ATOM 693 CZ TYR A 46 5.592 0.094 -2.514 1.00 0.00 C ATOM 694 OH TYR A 46 6.815 0.489 -3.003 1.00 0.00 O ATOM 0 H TYR A 46 0.122 1.263 -0.631 1.00 0.00 H new ATOM 0 HA TYR A 46 0.673 -0.660 -2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.721 -0.895 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.685 -2.216 -1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.590 -0.984 -3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.964 -0.315 0.401 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.773 -0.283 -4.451 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.148 0.394 -0.472 1.00 0.00 H new ATOM 0 HH TYR A 46 6.698 0.894 -3.888 1.00 0.00 H new ATOM 704 N LYS A 47 -1.194 -2.109 -1.925 1.00 0.00 N ATOM 705 CA LYS A 47 -2.433 -2.788 -1.566 1.00 0.00 C ATOM 706 C LYS A 47 -2.357 -4.273 -1.905 1.00 0.00 C ATOM 707 O LYS A 47 -2.292 -4.651 -3.075 1.00 0.00 O ATOM 708 CB LYS A 47 -3.619 -2.148 -2.290 1.00 0.00 C ATOM 709 CG LYS A 47 -4.895 -2.969 -2.211 1.00 0.00 C ATOM 710 CD LYS A 47 -6.109 -2.151 -2.619 1.00 0.00 C ATOM 711 CE LYS A 47 -7.388 -2.970 -2.528 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.602 -2.125 -2.704 1.00 0.00 N ATOM 0 H LYS A 47 -0.737 -2.480 -2.758 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.575 -2.686 -0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.805 -1.162 -1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.357 -1.999 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.808 -3.841 -2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.029 -3.339 -1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.191 -1.274 -1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.979 -1.789 -3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.375 -3.750 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.431 -3.470 -1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.452 -2.720 -2.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.628 -1.397 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.574 -1.668 -3.638 1.00 0.00 H new ATOM 726 N CYS A 48 -2.369 -5.113 -0.874 1.00 0.00 N ATOM 727 CA CYS A 48 -2.303 -6.556 -1.062 1.00 0.00 C ATOM 728 C CYS A 48 -3.558 -7.072 -1.762 1.00 0.00 C ATOM 729 O CYS A 48 -4.668 -6.934 -1.248 1.00 0.00 O ATOM 730 CB CYS A 48 -2.132 -7.260 0.286 1.00 0.00 C ATOM 731 SG CYS A 48 -1.701 -9.026 0.153 1.00 0.00 S ATOM 0 H CYS A 48 -2.424 -4.817 0.101 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.441 -6.776 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.355 -6.749 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.058 -7.165 0.854 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.989 -9.378 1.182 1.00 0.00 H new ATOM 736 N ARG A 49 -3.372 -7.665 -2.937 1.00 0.00 N ATOM 737 CA ARG A 49 -4.488 -8.200 -3.708 1.00 0.00 C ATOM 738 C ARG A 49 -4.970 -9.522 -3.119 1.00 0.00 C ATOM 739 O ARG A 49 -5.800 -10.210 -3.713 1.00 0.00 O ATOM 740 CB ARG A 49 -4.079 -8.398 -5.168 1.00 0.00 C ATOM 741 CG ARG A 49 -2.805 -9.209 -5.339 1.00 0.00 C ATOM 742 CD ARG A 49 -2.768 -9.910 -6.687 1.00 0.00 C ATOM 743 NE ARG A 49 -3.683 -11.047 -6.739 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.188 -11.533 -7.868 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.869 -10.985 -9.031 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.015 -12.571 -7.832 1.00 0.00 N ATOM 0 H ARG A 49 -2.459 -7.787 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.306 -7.482 -3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.890 -8.895 -5.699 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.944 -7.422 -5.634 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.940 -8.553 -5.245 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.733 -9.948 -4.541 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.028 -9.200 -7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.753 -10.252 -6.890 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.949 -11.492 -5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.234 -10.187 -9.062 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.258 -11.361 -9.896 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.263 -12.995 -6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.403 -12.944 -8.698 1.00 0.00 H new ATOM 760 N GLN A 50 -4.444 -9.871 -1.950 1.00 0.00 N ATOM 761 CA GLN A 50 -4.820 -11.112 -1.282 1.00 0.00 C ATOM 762 C GLN A 50 -5.717 -10.833 -0.081 1.00 0.00 C ATOM 763 O GLN A 50 -6.836 -11.339 0.002 1.00 0.00 O ATOM 764 CB GLN A 50 -3.572 -11.875 -0.837 1.00 0.00 C ATOM 765 CG GLN A 50 -2.604 -12.173 -1.970 1.00 0.00 C ATOM 766 CD GLN A 50 -2.935 -13.460 -2.698 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.696 -14.290 -2.200 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.364 -13.634 -3.884 1.00 0.00 N ATOM 0 H GLN A 50 -3.756 -9.312 -1.445 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.376 -11.724 -1.992 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.055 -11.295 -0.072 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.876 -12.814 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.616 -11.346 -2.680 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.592 -12.236 -1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.740 -12.920 -4.259 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.550 -14.482 -4.420 1.00 0.00 H new ATOM 777 N CYS A 51 -5.217 -10.026 0.849 1.00 0.00 N ATOM 778 CA CYS A 51 -5.971 -9.681 2.048 1.00 0.00 C ATOM 779 C CYS A 51 -6.600 -8.297 1.915 1.00 0.00 C ATOM 780 O CYS A 51 -7.395 -7.881 2.758 1.00 0.00 O ATOM 781 CB CYS A 51 -5.063 -9.723 3.278 1.00 0.00 C ATOM 782 SG CYS A 51 -3.589 -8.661 3.150 1.00 0.00 S ATOM 0 H CYS A 51 -4.292 -9.599 0.795 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.768 -10.414 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.640 -9.422 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.743 -10.752 3.445 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.919 -8.976 2.081 1.00 0.00 H new ATOM 787 N ASN A 52 -6.240 -7.589 0.849 1.00 0.00 N ATOM 788 CA ASN A 52 -6.769 -6.252 0.605 1.00 0.00 C ATOM 789 C ASN A 52 -6.337 -5.287 1.705 1.00 0.00 C ATOM 790 O ASN A 52 -7.162 -4.587 2.291 1.00 0.00 O ATOM 791 CB ASN A 52 -8.296 -6.293 0.517 1.00 0.00 C ATOM 792 CG ASN A 52 -8.803 -7.564 -0.136 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.198 -8.076 -1.078 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.921 -8.080 0.364 1.00 0.00 N ATOM 0 H ASN A 52 -5.584 -7.919 0.141 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.367 -5.897 -0.344 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.717 -6.209 1.519 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.648 -5.431 -0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.311 -8.934 -0.034 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.389 -7.622 1.146 1.00 0.00 H new ATOM 801 N ALA A 53 -5.037 -5.254 1.979 1.00 0.00 N ATOM 802 CA ALA A 53 -4.495 -4.375 3.006 1.00 0.00 C ATOM 803 C ALA A 53 -3.750 -3.198 2.384 1.00 0.00 C ATOM 804 O ALA A 53 -2.607 -3.334 1.949 1.00 0.00 O ATOM 805 CB ALA A 53 -3.574 -5.151 3.935 1.00 0.00 C ATOM 0 H ALA A 53 -4.340 -5.827 1.503 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.329 -3.980 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.177 -4.480 4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.133 -5.954 4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.751 -5.575 3.360 1.00 0.00 H new ATOM 811 N ALA A 54 -4.406 -2.043 2.343 1.00 0.00 N ATOM 812 CA ALA A 54 -3.807 -0.843 1.776 1.00 0.00 C ATOM 813 C ALA A 54 -2.958 -0.110 2.809 1.00 0.00 C ATOM 814 O ALA A 54 -3.446 0.257 3.879 1.00 0.00 O ATOM 815 CB ALA A 54 -4.886 0.079 1.229 1.00 0.00 C ATOM 0 H ALA A 54 -5.354 -1.914 2.697 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.154 -1.147 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.423 0.972 0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.447 -0.439 0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.562 0.366 2.034 1.00 0.00 H new ATOM 821 N ILE A 55 -1.686 0.097 2.485 1.00 0.00 N ATOM 822 CA ILE A 55 -0.770 0.785 3.386 1.00 0.00 C ATOM 823 C ILE A 55 0.137 1.742 2.622 1.00 0.00 C ATOM 824 O ILE A 55 0.116 1.787 1.391 1.00 0.00 O ATOM 825 CB ILE A 55 0.100 -0.212 4.173 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.165 -0.824 3.260 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.766 -1.301 4.789 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.222 -1.607 4.006 1.00 0.00 C ATOM 0 H ILE A 55 -1.266 -0.202 1.605 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.383 1.352 4.087 1.00 0.00 H new ATOM 0 HB ILE A 55 0.602 0.324 4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.679 -1.481 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.647 -0.028 2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.136 -1.998 5.342 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.490 -0.850 5.467 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.293 -1.837 4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.943 -2.012 3.296 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.734 -0.949 4.709 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.752 -2.425 4.552 1.00 0.00 H new ATOM 840 N HIS A 56 0.938 2.506 3.359 1.00 0.00 N ATOM 841 CA HIS A 56 1.856 3.462 2.750 1.00 0.00 C ATOM 842 C HIS A 56 3.147 2.775 2.317 1.00 0.00 C ATOM 843 O HIS A 56 3.521 1.734 2.858 1.00 0.00 O ATOM 844 CB HIS A 56 2.170 4.594 3.729 1.00 0.00 C ATOM 845 CG HIS A 56 0.964 5.377 4.147 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.105 4.962 5.143 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.476 6.558 3.700 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.860 5.852 5.289 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.658 6.831 4.425 1.00 0.00 N ATOM 0 H HIS A 56 0.970 2.481 4.378 1.00 0.00 H new ATOM 0 HA HIS A 56 1.374 3.880 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.646 4.175 4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.891 5.271 3.270 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.900 7.171 2.919 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.675 5.790 5.995 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.248 7.655 4.314 1.00 0.00 H new ATOM 857 N LYS A 57 3.825 3.363 1.337 1.00 0.00 N ATOM 858 CA LYS A 57 5.074 2.808 0.831 1.00 0.00 C ATOM 859 C LYS A 57 6.084 2.623 1.959 1.00 0.00 C ATOM 860 O LYS A 57 6.918 1.718 1.917 1.00 0.00 O ATOM 861 CB LYS A 57 5.662 3.721 -0.248 1.00 0.00 C ATOM 862 CG LYS A 57 6.726 3.052 -1.100 1.00 0.00 C ATOM 863 CD LYS A 57 7.296 4.007 -2.134 1.00 0.00 C ATOM 864 CE LYS A 57 8.500 4.761 -1.593 1.00 0.00 C ATOM 865 NZ LYS A 57 9.298 5.388 -2.684 1.00 0.00 N ATOM 0 H LYS A 57 3.530 4.224 0.877 1.00 0.00 H new ATOM 0 HA LYS A 57 4.858 1.832 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.857 4.069 -0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.092 4.602 0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.529 2.686 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.298 2.184 -1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.585 3.450 -3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.527 4.717 -2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.164 5.532 -0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.133 4.077 -1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.110 5.893 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.640 4.650 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.702 6.060 -3.208 1.00 0.00 H new ATOM 879 N LYS A 58 6.003 3.484 2.967 1.00 0.00 N ATOM 880 CA LYS A 58 6.908 3.415 4.108 1.00 0.00 C ATOM 881 C LYS A 58 6.355 2.485 5.184 1.00 0.00 C ATOM 882 O LYS A 58 7.111 1.879 5.944 1.00 0.00 O ATOM 883 CB LYS A 58 7.133 4.811 4.693 1.00 0.00 C ATOM 884 CG LYS A 58 5.882 5.428 5.295 1.00 0.00 C ATOM 885 CD LYS A 58 6.200 6.709 6.048 1.00 0.00 C ATOM 886 CE LYS A 58 4.957 7.292 6.704 1.00 0.00 C ATOM 887 NZ LYS A 58 4.091 8.000 5.720 1.00 0.00 N ATOM 0 H LYS A 58 5.319 4.239 3.017 1.00 0.00 H new ATOM 0 HA LYS A 58 7.861 3.016 3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.905 4.754 5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.511 5.468 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.162 5.639 4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.412 4.714 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.954 6.508 6.809 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.627 7.440 5.361 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.388 6.493 7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.253 7.985 7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.255 8.383 6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.625 8.779 5.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.787 7.333 4.982 1.00 0.00 H new ATOM 901 N CYS A 59 5.032 2.375 5.243 1.00 0.00 N ATOM 902 CA CYS A 59 4.378 1.518 6.224 1.00 0.00 C ATOM 903 C CYS A 59 4.654 0.047 5.932 1.00 0.00 C ATOM 904 O CYS A 59 4.468 -0.813 6.793 1.00 0.00 O ATOM 905 CB CYS A 59 2.868 1.774 6.229 1.00 0.00 C ATOM 906 SG CYS A 59 2.343 3.097 7.366 1.00 0.00 S ATOM 0 H CYS A 59 4.391 2.869 4.622 1.00 0.00 H new ATOM 0 HA CYS A 59 4.784 1.757 7.207 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.550 2.031 5.218 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.355 0.851 6.500 1.00 0.00 H new ATOM 0 HG CYS A 59 2.051 4.164 6.684 1.00 0.00 H new ATOM 911 N ILE A 60 5.100 -0.235 4.713 1.00 0.00 N ATOM 912 CA ILE A 60 5.404 -1.602 4.308 1.00 0.00 C ATOM 913 C ILE A 60 6.555 -2.176 5.128 1.00 0.00 C ATOM 914 O ILE A 60 6.572 -3.365 5.445 1.00 0.00 O ATOM 915 CB ILE A 60 5.766 -1.679 2.812 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.403 -3.053 2.248 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.246 -1.391 2.611 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.640 -3.177 0.759 1.00 0.00 C ATOM 0 H ILE A 60 5.259 0.465 3.988 1.00 0.00 H new ATOM 0 HA ILE A 60 4.505 -2.191 4.487 1.00 0.00 H new ATOM 0 HB ILE A 60 5.193 -0.924 2.274 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.986 -3.815 2.765 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.353 -3.258 2.459 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.487 -1.449 1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.476 -0.392 2.981 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.837 -2.126 3.158 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.361 -4.177 0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.036 -2.439 0.232 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.694 -3.004 0.543 1.00 0.00 H new ATOM 930 N ASP A 61 7.513 -1.321 5.471 1.00 0.00 N ATOM 931 CA ASP A 61 8.667 -1.742 6.257 1.00 0.00 C ATOM 932 C ASP A 61 8.357 -1.685 7.749 1.00 0.00 C ATOM 933 O ASP A 61 9.216 -1.966 8.585 1.00 0.00 O ATOM 934 CB ASP A 61 9.875 -0.860 5.940 1.00 0.00 C ATOM 935 CG ASP A 61 11.187 -1.513 6.331 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.317 -2.740 6.143 1.00 0.00 O ATOM 937 OD2 ASP A 61 12.083 -0.797 6.826 1.00 0.00 O ATOM 0 H ASP A 61 7.513 -0.333 5.217 1.00 0.00 H new ATOM 0 HA ASP A 61 8.901 -2.773 5.992 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.888 -0.636 4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.775 0.090 6.464 1.00 0.00 H new ATOM 942 N LYS A 62 7.123 -1.318 8.079 1.00 0.00 N ATOM 943 CA LYS A 62 6.697 -1.224 9.470 1.00 0.00 C ATOM 944 C LYS A 62 5.827 -2.416 9.855 1.00 0.00 C ATOM 945 O LYS A 62 5.784 -2.813 11.020 1.00 0.00 O ATOM 946 CB LYS A 62 5.928 0.079 9.702 1.00 0.00 C ATOM 947 CG LYS A 62 6.767 1.327 9.490 1.00 0.00 C ATOM 948 CD LYS A 62 7.738 1.549 10.638 1.00 0.00 C ATOM 949 CE LYS A 62 8.360 2.936 10.582 1.00 0.00 C ATOM 950 NZ LYS A 62 9.511 3.065 11.518 1.00 0.00 N ATOM 0 H LYS A 62 6.399 -1.080 7.400 1.00 0.00 H new ATOM 0 HA LYS A 62 7.588 -1.230 10.098 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.071 0.109 9.030 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.536 0.083 10.719 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.321 1.239 8.556 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.113 2.194 9.393 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.217 1.421 11.587 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.524 0.795 10.602 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.693 3.144 9.565 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.605 3.683 10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.908 4.024 11.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.188 2.892 12.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.242 2.370 11.267 1.00 0.00 H new ATOM 964 N ILE A 63 5.139 -2.982 8.871 1.00 0.00 N ATOM 965 CA ILE A 63 4.274 -4.131 9.107 1.00 0.00 C ATOM 966 C ILE A 63 4.948 -5.148 10.022 1.00 0.00 C ATOM 967 O ILE A 63 6.152 -5.383 9.926 1.00 0.00 O ATOM 968 CB ILE A 63 3.884 -4.824 7.788 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.072 -3.872 6.907 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.097 -6.095 8.069 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.711 -4.454 5.559 1.00 0.00 C ATOM 0 H ILE A 63 5.163 -2.664 7.902 1.00 0.00 H new ATOM 0 HA ILE A 63 3.373 -3.753 9.589 1.00 0.00 H new ATOM 0 HB ILE A 63 4.795 -5.095 7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.157 -3.597 7.431 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.641 -2.955 6.757 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.829 -6.573 7.127 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.707 -6.777 8.661 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.190 -5.847 8.621 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.136 -3.724 4.989 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.622 -4.703 5.015 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.114 -5.355 5.700 1.00 0.00 H new