USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 177 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 15 CYS SG : rot 120:sc= -0.182 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -1.29 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.09! C(o=-8.3!,f=-12!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.729 K(o=-8.3,f=-13!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc=-0.00448 (180deg=-0.125) USER MOD Single : A 21 ASN : amide:sc= -0.0404 X(o=-0.04,f=-0.04) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.26 F(o=-2.2!,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 144:sc= -0.374 (180deg=-1.54!) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.013 9.339 4.190 1.00 0.00 N ATOM 138 CA TYR A 13 2.072 7.884 4.100 1.00 0.00 C ATOM 139 C TYR A 13 0.716 7.264 4.421 1.00 0.00 C ATOM 140 O TYR A 13 0.638 6.176 4.990 1.00 0.00 O ATOM 141 CB TYR A 13 3.135 7.336 5.052 1.00 0.00 C ATOM 142 CG TYR A 13 4.520 7.888 4.797 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.858 9.177 5.189 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.489 7.119 4.165 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.122 9.686 4.957 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.756 7.619 3.930 1.00 0.00 C ATOM 147 CZ TYR A 13 7.067 8.903 4.327 1.00 0.00 C ATOM 148 OH TYR A 13 8.327 9.405 4.096 1.00 0.00 O ATOM 0 HA TYR A 13 2.340 7.619 3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.845 7.565 6.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.164 6.250 4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.121 9.792 5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.248 6.114 3.852 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.368 10.691 5.267 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.498 7.008 3.438 1.00 0.00 H new ATOM 0 HH TYR A 13 8.872 8.727 3.645 1.00 0.00 H new ATOM 158 N GLY A 14 -0.352 7.965 4.051 1.00 0.00 N ATOM 159 CA GLY A 14 -1.691 7.468 4.308 1.00 0.00 C ATOM 160 C GLY A 14 -1.948 6.128 3.648 1.00 0.00 C ATOM 161 O GLY A 14 -1.293 5.774 2.667 1.00 0.00 O ATOM 0 H GLY A 14 -0.313 8.868 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.840 7.374 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.420 8.193 3.947 1.00 0.00 H new ATOM 165 N CYS A 15 -2.903 5.378 4.187 1.00 0.00 N ATOM 166 CA CYS A 15 -3.245 4.068 3.647 1.00 0.00 C ATOM 167 C CYS A 15 -4.610 4.100 2.965 1.00 0.00 C ATOM 168 O CYS A 15 -5.568 4.658 3.498 1.00 0.00 O ATOM 169 CB CYS A 15 -3.243 3.018 4.759 1.00 0.00 C ATOM 170 SG CYS A 15 -4.015 1.436 4.290 1.00 0.00 S ATOM 0 H CYS A 15 -3.455 5.656 4.999 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.493 3.802 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.214 2.831 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.765 3.422 5.626 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.142 0.479 4.396 1.00 0.00 H new ATOM 175 N ASN A 16 -4.689 3.496 1.784 1.00 0.00 N ATOM 176 CA ASN A 16 -5.936 3.456 1.028 1.00 0.00 C ATOM 177 C ASN A 16 -6.522 2.047 1.021 1.00 0.00 C ATOM 178 O ASN A 16 -6.970 1.557 -0.015 1.00 0.00 O ATOM 179 CB ASN A 16 -5.703 3.931 -0.407 1.00 0.00 C ATOM 180 CG ASN A 16 -4.875 5.200 -0.469 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.416 6.305 -0.524 1.00 0.00 O ATOM 182 ND2 ASN A 16 -3.556 5.047 -0.460 1.00 0.00 N ATOM 0 H ASN A 16 -3.905 3.028 1.330 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.648 4.124 1.513 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.200 3.145 -0.970 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.665 4.104 -0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.947 5.865 -0.500 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.151 4.112 -0.413 1.00 0.00 H new ATOM 189 N GLU A 17 -6.515 1.403 2.184 1.00 0.00 N ATOM 190 CA GLU A 17 -7.045 0.050 2.310 1.00 0.00 C ATOM 191 C GLU A 17 -7.980 -0.057 3.511 1.00 0.00 C ATOM 192 O GLU A 17 -9.125 -0.493 3.385 1.00 0.00 O ATOM 193 CB GLU A 17 -5.903 -0.959 2.447 1.00 0.00 C ATOM 194 CG GLU A 17 -5.039 -1.071 1.202 1.00 0.00 C ATOM 195 CD GLU A 17 -4.194 -2.331 1.190 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.643 -3.350 1.755 1.00 0.00 O ATOM 197 OE2 GLU A 17 -3.086 -2.297 0.617 1.00 0.00 O ATOM 0 H GLU A 17 -6.149 1.796 3.051 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.613 -0.176 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.275 -0.672 3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.321 -1.939 2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.678 -1.058 0.319 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.387 -0.200 1.137 1.00 0.00 H new ATOM 204 N CYS A 18 -7.484 0.342 4.677 1.00 0.00 N ATOM 205 CA CYS A 18 -8.272 0.290 5.903 1.00 0.00 C ATOM 206 C CYS A 18 -8.607 1.696 6.394 1.00 0.00 C ATOM 207 O CYS A 18 -9.738 1.974 6.787 1.00 0.00 O ATOM 208 CB CYS A 18 -7.514 -0.474 6.990 1.00 0.00 C ATOM 209 SG CYS A 18 -5.979 0.340 7.539 1.00 0.00 S ATOM 0 H CYS A 18 -6.539 0.705 4.799 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.204 -0.232 5.684 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.170 -0.607 7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.272 -1.469 6.618 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.284 0.701 6.501 1.00 0.00 H new ATOM 214 N GLY A 19 -7.612 2.579 6.368 1.00 0.00 N ATOM 215 CA GLY A 19 -7.821 3.944 6.812 1.00 0.00 C ATOM 216 C GLY A 19 -6.876 4.341 7.929 1.00 0.00 C ATOM 217 O GLY A 19 -7.305 4.849 8.965 1.00 0.00 O ATOM 0 H GLY A 19 -6.666 2.373 6.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.687 4.622 5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.850 4.059 7.153 1.00 0.00 H new ATOM 221 N LYS A 20 -5.585 4.108 7.719 1.00 0.00 N ATOM 222 CA LYS A 20 -4.575 4.444 8.716 1.00 0.00 C ATOM 223 C LYS A 20 -3.493 5.337 8.115 1.00 0.00 C ATOM 224 O LYS A 20 -3.149 5.206 6.942 1.00 0.00 O ATOM 225 CB LYS A 20 -3.943 3.170 9.281 1.00 0.00 C ATOM 226 CG LYS A 20 -4.695 2.594 10.468 1.00 0.00 C ATOM 227 CD LYS A 20 -3.865 1.555 11.203 1.00 0.00 C ATOM 228 CE LYS A 20 -4.642 0.933 12.354 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.784 0.108 11.871 1.00 0.00 N ATOM 0 H LYS A 20 -5.213 3.688 6.867 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.065 4.989 9.523 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.894 2.418 8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.917 3.385 9.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.964 3.397 11.154 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.626 2.142 10.126 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.557 0.775 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.955 2.018 11.585 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.973 0.313 12.951 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.015 1.721 13.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.161 -0.457 12.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.531 0.731 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.458 -0.527 11.114 1.00 0.00 H new ATOM 243 N ASN A 21 -2.961 6.244 8.928 1.00 0.00 N ATOM 244 CA ASN A 21 -1.918 7.157 8.477 1.00 0.00 C ATOM 245 C ASN A 21 -0.681 7.050 9.362 1.00 0.00 C ATOM 246 O ASN A 21 -0.759 6.599 10.505 1.00 0.00 O ATOM 247 CB ASN A 21 -2.437 8.597 8.478 1.00 0.00 C ATOM 248 CG ASN A 21 -3.368 8.875 9.642 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.590 8.806 9.504 1.00 0.00 O ATOM 250 ND2 ASN A 21 -2.794 9.193 10.796 1.00 0.00 N ATOM 0 H ASN A 21 -3.235 6.366 9.903 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.640 6.878 7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.592 9.285 8.520 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.961 8.792 7.542 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.370 9.392 11.614 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.777 9.238 10.865 1.00 0.00 H new ATOM 257 N PHE A 22 0.461 7.469 8.827 1.00 0.00 N ATOM 258 CA PHE A 22 1.716 7.420 9.567 1.00 0.00 C ATOM 259 C PHE A 22 2.643 8.555 9.143 1.00 0.00 C ATOM 260 O PHE A 22 2.319 9.334 8.247 1.00 0.00 O ATOM 261 CB PHE A 22 2.409 6.073 9.350 1.00 0.00 C ATOM 262 CG PHE A 22 1.486 4.895 9.485 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.140 4.409 10.735 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.965 4.275 8.361 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.292 3.325 10.862 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.116 3.191 8.482 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.222 2.716 9.734 1.00 0.00 C ATOM 0 H PHE A 22 0.543 7.847 7.883 1.00 0.00 H new ATOM 0 HA PHE A 22 1.488 7.537 10.626 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.858 6.060 8.357 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.222 5.972 10.069 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.537 4.883 11.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.225 4.643 7.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.032 2.955 11.842 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.283 2.716 7.598 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.887 1.870 9.831 1.00 0.00 H new ATOM 277 N GLY A 23 3.799 8.643 9.795 1.00 0.00 N ATOM 278 CA GLY A 23 4.755 9.686 9.473 1.00 0.00 C ATOM 279 C GLY A 23 6.005 9.142 8.811 1.00 0.00 C ATOM 280 O GLY A 23 6.416 9.624 7.755 1.00 0.00 O ATOM 0 H GLY A 23 4.090 8.010 10.540 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.285 10.414 8.812 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.031 10.215 10.385 1.00 0.00 H new ATOM 284 N ARG A 24 6.613 8.138 9.434 1.00 0.00 N ATOM 285 CA ARG A 24 7.826 7.530 8.900 1.00 0.00 C ATOM 286 C ARG A 24 7.505 6.631 7.710 1.00 0.00 C ATOM 287 O ARG A 24 6.345 6.295 7.467 1.00 0.00 O ATOM 288 CB ARG A 24 8.538 6.722 9.986 1.00 0.00 C ATOM 289 CG ARG A 24 8.916 7.544 11.208 1.00 0.00 C ATOM 290 CD ARG A 24 9.249 6.656 12.396 1.00 0.00 C ATOM 291 NE ARG A 24 9.330 7.414 13.641 1.00 0.00 N ATOM 292 CZ ARG A 24 9.143 6.878 14.842 1.00 0.00 C ATOM 293 NH1 ARG A 24 8.866 5.587 14.959 1.00 0.00 N ATOM 294 NH2 ARG A 24 9.233 7.634 15.929 1.00 0.00 N ATOM 0 H ARG A 24 6.286 7.728 10.309 1.00 0.00 H new ATOM 0 HA ARG A 24 8.485 8.330 8.562 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.893 5.900 10.297 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.440 6.278 9.564 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.773 8.175 10.972 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.093 8.209 11.469 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.489 5.880 12.493 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.198 6.152 12.216 1.00 0.00 H new ATOM 0 HE ARG A 24 9.542 8.410 13.586 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.796 5.003 14.126 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.723 5.178 15.882 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.446 8.628 15.843 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.089 7.221 16.851 1.00 0.00 H new ATOM 308 N HIS A 25 8.540 6.245 6.970 1.00 0.00 N ATOM 309 CA HIS A 25 8.368 5.384 5.805 1.00 0.00 C ATOM 310 C HIS A 25 8.069 3.949 6.229 1.00 0.00 C ATOM 311 O HIS A 25 7.107 3.341 5.760 1.00 0.00 O ATOM 312 CB HIS A 25 9.622 5.418 4.931 1.00 0.00 C ATOM 313 CG HIS A 25 9.595 4.428 3.807 1.00 0.00 C ATOM 314 ND1 HIS A 25 8.626 4.429 2.826 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.428 3.403 3.510 1.00 0.00 C ATOM 316 CE1 HIS A 25 8.862 3.445 1.976 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.950 2.808 2.368 1.00 0.00 N ATOM 0 H HIS A 25 9.506 6.515 7.156 1.00 0.00 H new ATOM 0 HA HIS A 25 7.521 5.758 5.229 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.741 6.420 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.495 5.224 5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.305 3.108 4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.266 3.203 1.108 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.368 2.004 1.899 1.00 0.00 H new ATOM 325 N SER A 26 8.899 3.414 7.119 1.00 0.00 N ATOM 326 CA SER A 26 8.725 2.050 7.603 1.00 0.00 C ATOM 327 C SER A 26 7.349 1.869 8.237 1.00 0.00 C ATOM 328 O SER A 26 6.632 0.916 7.931 1.00 0.00 O ATOM 329 CB SER A 26 9.816 1.703 8.617 1.00 0.00 C ATOM 330 OG SER A 26 11.107 1.914 8.071 1.00 0.00 O ATOM 0 H SER A 26 9.699 3.905 7.519 1.00 0.00 H new ATOM 0 HA SER A 26 8.804 1.376 6.750 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.692 2.313 9.512 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.713 0.662 8.924 1.00 0.00 H new ATOM 0 HG SER A 26 11.786 1.686 8.740 1.00 0.00 H new ATOM 336 N HIS A 27 6.988 2.791 9.124 1.00 0.00 N ATOM 337 CA HIS A 27 5.698 2.735 9.802 1.00 0.00 C ATOM 338 C HIS A 27 4.598 2.290 8.843 1.00 0.00 C ATOM 339 O HIS A 27 3.764 1.450 9.184 1.00 0.00 O ATOM 340 CB HIS A 27 5.350 4.100 10.396 1.00 0.00 C ATOM 341 CG HIS A 27 4.492 4.020 11.621 1.00 0.00 C ATOM 342 ND1 HIS A 27 3.568 3.104 11.996 1.00 0.00 N flip ATOM 343 CD2 HIS A 27 4.529 4.959 12.629 1.00 0.00 C flip ATOM 344 CE1 HIS A 27 3.070 3.503 13.212 1.00 0.00 C flip ATOM 345 NE2 HIS A 27 3.667 4.625 13.572 1.00 0.00 N flip ATOM 0 H HIS A 27 7.570 3.585 9.390 1.00 0.00 H new ATOM 0 HA HIS A 27 5.771 2.004 10.607 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.273 4.625 10.643 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.836 4.695 9.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.164 5.832 12.645 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.313 2.984 13.781 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.492 5.145 14.432 1.00 0.00 H new ATOM 353 N LEU A 28 4.602 2.858 7.642 1.00 0.00 N ATOM 354 CA LEU A 28 3.605 2.521 6.632 1.00 0.00 C ATOM 355 C LEU A 28 3.809 1.099 6.119 1.00 0.00 C ATOM 356 O LEU A 28 2.913 0.259 6.215 1.00 0.00 O ATOM 357 CB LEU A 28 3.674 3.510 5.468 1.00 0.00 C ATOM 358 CG LEU A 28 2.795 3.186 4.259 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.326 3.384 4.599 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.189 4.047 3.067 1.00 0.00 C ATOM 0 H LEU A 28 5.285 3.554 7.344 1.00 0.00 H new ATOM 0 HA LEU A 28 2.620 2.583 7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.397 4.497 5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.709 3.574 5.133 1.00 0.00 H new ATOM 0 HG LEU A 28 2.948 2.140 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.716 3.149 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.051 2.725 5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.157 4.420 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.553 3.803 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.066 5.100 3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.230 3.856 2.808 1.00 0.00 H new ATOM 372 N ILE A 29 4.993 0.835 5.577 1.00 0.00 N ATOM 373 CA ILE A 29 5.315 -0.486 5.053 1.00 0.00 C ATOM 374 C ILE A 29 4.841 -1.584 5.999 1.00 0.00 C ATOM 375 O ILE A 29 4.029 -2.431 5.626 1.00 0.00 O ATOM 376 CB ILE A 29 6.828 -0.645 4.817 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.324 0.405 3.821 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.143 -2.047 4.317 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.641 0.330 2.473 1.00 0.00 C ATOM 0 H ILE A 29 5.745 1.519 5.489 1.00 0.00 H new ATOM 0 HA ILE A 29 4.795 -0.582 4.100 1.00 0.00 H new ATOM 0 HB ILE A 29 7.346 -0.494 5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.168 1.397 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.398 0.283 3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.217 -2.143 4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.821 -2.779 5.058 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.617 -2.225 3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.042 1.103 1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.819 -0.649 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.569 0.482 2.599 1.00 0.00 H new ATOM 391 N GLU A 30 5.353 -1.562 7.226 1.00 0.00 N ATOM 392 CA GLU A 30 4.981 -2.555 8.226 1.00 0.00 C ATOM 393 C GLU A 30 3.464 -2.666 8.345 1.00 0.00 C ATOM 394 O GLU A 30 2.904 -3.762 8.291 1.00 0.00 O ATOM 395 CB GLU A 30 5.584 -2.194 9.585 1.00 0.00 C ATOM 396 CG GLU A 30 7.100 -2.087 9.569 1.00 0.00 C ATOM 397 CD GLU A 30 7.780 -3.442 9.552 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.854 -4.083 10.620 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.239 -3.860 8.468 1.00 0.00 O ATOM 0 H GLU A 30 6.026 -0.868 7.551 1.00 0.00 H new ATOM 0 HA GLU A 30 5.375 -3.520 7.906 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.165 -1.245 9.919 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.289 -2.947 10.316 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.411 -1.517 8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.430 -1.530 10.446 1.00 0.00 H new ATOM 406 N HIS A 31 2.803 -1.524 8.507 1.00 0.00 N ATOM 407 CA HIS A 31 1.350 -1.492 8.633 1.00 0.00 C ATOM 408 C HIS A 31 0.689 -2.253 7.488 1.00 0.00 C ATOM 409 O HIS A 31 -0.246 -3.027 7.701 1.00 0.00 O ATOM 410 CB HIS A 31 0.851 -0.047 8.656 1.00 0.00 C ATOM 411 CG HIS A 31 -0.579 0.099 8.236 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.640 -0.272 9.035 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.121 0.580 7.093 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.773 -0.026 8.401 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.486 0.492 7.221 1.00 0.00 N ATOM 0 H HIS A 31 3.250 -0.609 8.554 1.00 0.00 H new ATOM 0 HA HIS A 31 1.080 -1.976 9.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.968 0.353 9.663 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.478 0.556 7.999 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.581 0.962 6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.765 -0.216 8.783 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.167 0.780 6.518 1.00 0.00 H new ATOM 423 N LEU A 32 1.179 -2.028 6.274 1.00 0.00 N ATOM 424 CA LEU A 32 0.635 -2.692 5.094 1.00 0.00 C ATOM 425 C LEU A 32 0.807 -4.205 5.192 1.00 0.00 C ATOM 426 O LEU A 32 -0.080 -4.968 4.810 1.00 0.00 O ATOM 427 CB LEU A 32 1.319 -2.170 3.830 1.00 0.00 C ATOM 428 CG LEU A 32 1.002 -0.726 3.442 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.060 -0.182 2.495 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.380 -0.634 2.811 1.00 0.00 C ATOM 0 H LEU A 32 1.952 -1.391 6.081 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.431 -2.469 5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.397 -2.261 3.961 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.043 -2.818 2.998 1.00 0.00 H new ATOM 0 HG LEU A 32 1.008 -0.118 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.817 0.847 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.034 -0.211 2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.088 -0.792 1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.589 0.401 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.414 -1.256 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.129 -0.981 3.523 1.00 0.00 H new ATOM 442 N LYS A 33 1.955 -4.632 5.708 1.00 0.00 N ATOM 443 CA LYS A 33 2.244 -6.053 5.861 1.00 0.00 C ATOM 444 C LYS A 33 1.003 -6.815 6.315 1.00 0.00 C ATOM 445 O LYS A 33 0.703 -7.893 5.803 1.00 0.00 O ATOM 446 CB LYS A 33 3.379 -6.258 6.867 1.00 0.00 C ATOM 447 CG LYS A 33 4.657 -5.524 6.500 1.00 0.00 C ATOM 448 CD LYS A 33 5.302 -6.115 5.258 1.00 0.00 C ATOM 449 CE LYS A 33 6.283 -7.222 5.613 1.00 0.00 C ATOM 450 NZ LYS A 33 5.586 -8.493 5.955 1.00 0.00 N ATOM 0 H LYS A 33 2.701 -4.014 6.027 1.00 0.00 H new ATOM 0 HA LYS A 33 2.552 -6.442 4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.047 -5.923 7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.593 -7.324 6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.436 -4.470 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.358 -5.573 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.529 -6.510 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.821 -5.330 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.957 -7.392 4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.897 -6.906 6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.144 -9.299 5.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.480 -8.564 6.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.646 -8.505 5.509 1.00 0.00 H new ATOM 464 N ARG A 34 0.285 -6.246 7.278 1.00 0.00 N ATOM 465 CA ARG A 34 -0.924 -6.872 7.801 1.00 0.00 C ATOM 466 C ARG A 34 -1.896 -7.203 6.673 1.00 0.00 C ATOM 467 O ARG A 34 -2.245 -8.365 6.460 1.00 0.00 O ATOM 468 CB ARG A 34 -1.600 -5.953 8.819 1.00 0.00 C ATOM 469 CG ARG A 34 -0.903 -5.921 10.169 1.00 0.00 C ATOM 470 CD ARG A 34 -1.513 -4.872 11.087 1.00 0.00 C ATOM 471 NE ARG A 34 -2.732 -5.352 11.732 1.00 0.00 N ATOM 472 CZ ARG A 34 -3.205 -4.857 12.870 1.00 0.00 C ATOM 473 NH1 ARG A 34 -2.564 -3.873 13.486 1.00 0.00 N ATOM 474 NH2 ARG A 34 -4.321 -5.346 13.395 1.00 0.00 N ATOM 0 H ARG A 34 0.519 -5.353 7.712 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.638 -7.801 8.295 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.636 -4.941 8.414 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.631 -6.277 8.960 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.973 -6.902 10.639 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.157 -5.710 10.027 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.786 -4.590 11.849 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.737 -3.973 10.512 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.248 -6.109 11.284 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.706 -3.494 13.086 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.929 -3.495 14.360 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.817 -6.103 12.925 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.683 -4.965 14.269 1.00 0.00 H new ATOM 488 N HIS A 35 -2.331 -6.174 5.953 1.00 0.00 N ATOM 489 CA HIS A 35 -3.264 -6.355 4.846 1.00 0.00 C ATOM 490 C HIS A 35 -2.809 -7.489 3.933 1.00 0.00 C ATOM 491 O HIS A 35 -3.525 -8.474 3.745 1.00 0.00 O ATOM 492 CB HIS A 35 -3.394 -5.060 4.044 1.00 0.00 C ATOM 493 CG HIS A 35 -3.668 -3.856 4.891 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.650 -3.823 5.858 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.080 -2.637 4.913 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.656 -2.636 6.437 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.712 -1.897 5.882 1.00 0.00 N ATOM 0 H HIS A 35 -2.053 -5.206 6.116 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.237 -6.615 5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.475 -4.897 3.482 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.197 -5.172 3.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.265 -2.308 4.285 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.320 -2.323 7.229 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.489 -0.934 6.132 1.00 0.00 H new