USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 170:sc= -1.17 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.207 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.943 K(o=-5.8,f=-9.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.91 X(o=-5.8,f=-5.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.626 USER MOD Single : A 16 ASN : amide:sc= -0.0161 X(o=-0.016,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.822 USER MOD Single : A 24 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.52) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 29 ASN : amide:sc= -0.533 K(o=-0.53,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.626 -8.026 -8.146 1.00 0.00 N ATOM 125 CA PRO A 12 8.163 -7.440 -9.407 1.00 0.00 C ATOM 126 C PRO A 12 7.375 -6.152 -9.193 1.00 0.00 C ATOM 127 O PRO A 12 7.595 -5.156 -9.883 1.00 0.00 O ATOM 128 CB PRO A 12 7.260 -8.528 -9.994 1.00 0.00 C ATOM 129 CG PRO A 12 6.792 -9.308 -8.814 1.00 0.00 C ATOM 130 CD PRO A 12 7.921 -9.278 -7.823 1.00 0.00 C ATOM 0 HA PRO A 12 8.993 -7.161 -10.055 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.422 -8.095 -10.540 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.805 -9.160 -10.695 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.889 -8.869 -8.390 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.547 -10.332 -9.096 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.555 -9.279 -6.796 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.573 -10.145 -7.930 1.00 0.00 H new ATOM 138 N TYR A 13 6.457 -6.179 -8.234 1.00 0.00 N ATOM 139 CA TYR A 13 5.634 -5.014 -7.930 1.00 0.00 C ATOM 140 C TYR A 13 6.145 -4.296 -6.685 1.00 0.00 C ATOM 141 O TYR A 13 6.204 -4.877 -5.601 1.00 0.00 O ATOM 142 CB TYR A 13 4.176 -5.431 -7.730 1.00 0.00 C ATOM 143 CG TYR A 13 3.615 -6.242 -8.877 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.350 -5.652 -10.106 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.352 -7.598 -8.731 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.836 -6.388 -11.156 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.840 -8.343 -9.775 1.00 0.00 C ATOM 148 CZ TYR A 13 2.584 -7.734 -10.986 1.00 0.00 C ATOM 149 OH TYR A 13 2.074 -8.471 -12.030 1.00 0.00 O ATOM 0 H TYR A 13 6.264 -6.995 -7.653 1.00 0.00 H new ATOM 0 HA TYR A 13 5.696 -4.327 -8.774 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.096 -6.013 -6.812 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.566 -4.537 -7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.549 -4.599 -10.243 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.551 -8.078 -7.784 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.633 -5.913 -12.104 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.641 -9.396 -9.644 1.00 0.00 H new ATOM 0 HH TYR A 13 1.955 -9.401 -11.746 1.00 0.00 H new ATOM 159 N ILE A 14 6.512 -3.030 -6.849 1.00 0.00 N ATOM 160 CA ILE A 14 7.016 -2.231 -5.739 1.00 0.00 C ATOM 161 C ILE A 14 6.661 -0.758 -5.915 1.00 0.00 C ATOM 162 O ILE A 14 7.130 -0.102 -6.845 1.00 0.00 O ATOM 163 CB ILE A 14 8.544 -2.365 -5.597 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.917 -3.792 -5.190 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.071 -1.363 -4.580 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.390 -4.099 -5.344 1.00 0.00 C ATOM 0 H ILE A 14 6.470 -2.535 -7.740 1.00 0.00 H new ATOM 0 HA ILE A 14 6.540 -2.612 -4.835 1.00 0.00 H new ATOM 0 HB ILE A 14 9.004 -2.151 -6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.627 -3.952 -4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.343 -4.495 -5.793 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.152 -1.470 -4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.832 -0.351 -4.908 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.607 -1.549 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.581 -5.127 -5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.681 -3.971 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.970 -3.420 -4.719 1.00 0.00 H new ATOM 178 N CYS A 15 5.829 -0.245 -5.015 1.00 0.00 N ATOM 179 CA CYS A 15 5.411 1.151 -5.069 1.00 0.00 C ATOM 180 C CYS A 15 6.620 2.082 -5.074 1.00 0.00 C ATOM 181 O CYS A 15 7.678 1.744 -4.544 1.00 0.00 O ATOM 182 CB CYS A 15 4.505 1.480 -3.880 1.00 0.00 C ATOM 183 SG CYS A 15 3.342 2.848 -4.187 1.00 0.00 S ATOM 0 H CYS A 15 5.431 -0.775 -4.240 1.00 0.00 H new ATOM 0 HA CYS A 15 4.855 1.302 -5.994 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.938 0.589 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.127 1.732 -3.022 1.00 0.00 H new ATOM 0 HG CYS A 15 2.482 2.913 -3.215 1.00 0.00 H new ATOM 188 N ASN A 16 6.454 3.255 -5.676 1.00 0.00 N ATOM 189 CA ASN A 16 7.532 4.235 -5.750 1.00 0.00 C ATOM 190 C ASN A 16 7.251 5.423 -4.836 1.00 0.00 C ATOM 191 O ASN A 16 8.173 6.047 -4.313 1.00 0.00 O ATOM 192 CB ASN A 16 7.712 4.717 -7.191 1.00 0.00 C ATOM 193 CG ASN A 16 8.801 5.765 -7.318 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.569 6.949 -7.076 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.997 5.332 -7.700 1.00 0.00 N ATOM 0 H ASN A 16 5.584 3.550 -6.119 1.00 0.00 H new ATOM 0 HA ASN A 16 8.451 3.753 -5.417 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.954 3.866 -7.828 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.770 5.129 -7.554 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.769 5.991 -7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.144 4.341 -7.890 1.00 0.00 H new ATOM 202 N GLU A 17 5.970 5.729 -4.649 1.00 0.00 N ATOM 203 CA GLU A 17 5.568 6.843 -3.798 1.00 0.00 C ATOM 204 C GLU A 17 6.009 6.612 -2.355 1.00 0.00 C ATOM 205 O GLU A 17 6.693 7.446 -1.762 1.00 0.00 O ATOM 206 CB GLU A 17 4.052 7.035 -3.854 1.00 0.00 C ATOM 207 CG GLU A 17 3.551 7.530 -5.201 1.00 0.00 C ATOM 208 CD GLU A 17 3.656 9.036 -5.344 1.00 0.00 C ATOM 209 OE1 GLU A 17 3.248 9.752 -4.406 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.146 9.498 -6.396 1.00 0.00 O ATOM 0 H GLU A 17 5.194 5.222 -5.075 1.00 0.00 H new ATOM 0 HA GLU A 17 6.055 7.745 -4.169 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.565 6.088 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.755 7.745 -3.082 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.124 7.052 -5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.512 7.228 -5.332 1.00 0.00 H new ATOM 217 N CYS A 18 5.612 5.473 -1.796 1.00 0.00 N ATOM 218 CA CYS A 18 5.964 5.131 -0.424 1.00 0.00 C ATOM 219 C CYS A 18 7.161 4.185 -0.389 1.00 0.00 C ATOM 220 O CYS A 18 8.069 4.346 0.425 1.00 0.00 O ATOM 221 CB CYS A 18 4.771 4.488 0.286 1.00 0.00 C ATOM 222 SG CYS A 18 4.216 2.923 -0.463 1.00 0.00 S ATOM 0 H CYS A 18 5.046 4.771 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 18 6.235 6.051 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.036 4.306 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.940 5.193 0.287 1.00 0.00 H new ATOM 0 HG CYS A 18 3.970 3.109 -1.726 1.00 0.00 H new ATOM 227 N GLY A 19 7.154 3.197 -1.279 1.00 0.00 N ATOM 228 CA GLY A 19 8.243 2.240 -1.333 1.00 0.00 C ATOM 229 C GLY A 19 7.879 0.911 -0.701 1.00 0.00 C ATOM 230 O GLY A 19 8.619 0.388 0.133 1.00 0.00 O ATOM 0 H GLY A 19 6.414 3.043 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.529 2.078 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.113 2.655 -0.824 1.00 0.00 H new ATOM 234 N LYS A 20 6.735 0.363 -1.097 1.00 0.00 N ATOM 235 CA LYS A 20 6.273 -0.913 -0.564 1.00 0.00 C ATOM 236 C LYS A 20 6.413 -2.020 -1.604 1.00 0.00 C ATOM 237 O LYS A 20 6.529 -1.750 -2.799 1.00 0.00 O ATOM 238 CB LYS A 20 4.815 -0.803 -0.114 1.00 0.00 C ATOM 239 CG LYS A 20 4.652 -0.249 1.292 1.00 0.00 C ATOM 240 CD LYS A 20 3.191 -0.207 1.709 1.00 0.00 C ATOM 241 CE LYS A 20 3.045 0.064 3.198 1.00 0.00 C ATOM 242 NZ LYS A 20 1.617 0.201 3.599 1.00 0.00 N ATOM 0 H LYS A 20 6.111 0.783 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 20 6.894 -1.166 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.275 -0.163 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.353 -1.789 -0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.214 -0.865 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.074 0.755 1.340 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.672 0.568 1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.713 -1.155 1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.504 -0.748 3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.584 0.976 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.560 0.385 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.185 0.992 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.108 -0.678 3.376 1.00 0.00 H new ATOM 256 N SER A 21 6.399 -3.266 -1.141 1.00 0.00 N ATOM 257 CA SER A 21 6.526 -4.414 -2.032 1.00 0.00 C ATOM 258 C SER A 21 5.248 -5.246 -2.032 1.00 0.00 C ATOM 259 O SER A 21 4.523 -5.293 -1.037 1.00 0.00 O ATOM 260 CB SER A 21 7.714 -5.282 -1.612 1.00 0.00 C ATOM 261 OG SER A 21 8.938 -4.715 -2.044 1.00 0.00 O ATOM 0 H SER A 21 6.301 -3.506 -0.155 1.00 0.00 H new ATOM 0 HA SER A 21 6.696 -4.042 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.723 -5.391 -0.528 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.604 -6.282 -2.032 1.00 0.00 H new ATOM 0 HG SER A 21 9.681 -5.288 -1.762 1.00 0.00 H new ATOM 267 N PHE A 22 4.976 -5.902 -3.155 1.00 0.00 N ATOM 268 CA PHE A 22 3.785 -6.733 -3.286 1.00 0.00 C ATOM 269 C PHE A 22 4.026 -7.880 -4.263 1.00 0.00 C ATOM 270 O PHE A 22 5.074 -7.951 -4.906 1.00 0.00 O ATOM 271 CB PHE A 22 2.598 -5.889 -3.757 1.00 0.00 C ATOM 272 CG PHE A 22 2.402 -4.633 -2.957 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.657 -4.649 -1.789 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.962 -3.436 -3.374 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.474 -3.494 -1.052 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.783 -2.278 -2.641 1.00 0.00 C ATOM 277 CZ PHE A 22 2.039 -2.307 -1.478 1.00 0.00 C ATOM 0 H PHE A 22 5.564 -5.874 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 22 3.558 -7.155 -2.307 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.743 -5.624 -4.804 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.690 -6.490 -3.703 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.214 -5.574 -1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.545 -3.408 -4.283 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.890 -3.519 -0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.224 -1.352 -2.977 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.899 -1.404 -0.903 1.00 0.00 H new ATOM 287 N ILE A 23 3.051 -8.776 -4.367 1.00 0.00 N ATOM 288 CA ILE A 23 3.156 -9.919 -5.264 1.00 0.00 C ATOM 289 C ILE A 23 2.113 -9.846 -6.374 1.00 0.00 C ATOM 290 O ILE A 23 2.419 -10.075 -7.543 1.00 0.00 O ATOM 291 CB ILE A 23 2.990 -11.249 -4.505 1.00 0.00 C ATOM 292 CG1 ILE A 23 4.070 -11.387 -3.430 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.044 -12.422 -5.472 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.822 -12.526 -2.467 1.00 0.00 C ATOM 0 H ILE A 23 2.179 -8.732 -3.840 1.00 0.00 H new ATOM 0 HA ILE A 23 4.153 -9.883 -5.703 1.00 0.00 H new ATOM 0 HB ILE A 23 2.016 -11.251 -4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.036 -11.535 -3.914 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.134 -10.455 -2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.925 -13.354 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.241 -12.328 -6.203 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.005 -12.425 -5.987 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.627 -12.564 -1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.872 -12.370 -1.956 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.788 -13.467 -3.017 1.00 0.00 H new ATOM 306 N GLN A 24 0.879 -9.523 -5.998 1.00 0.00 N ATOM 307 CA GLN A 24 -0.210 -9.419 -6.962 1.00 0.00 C ATOM 308 C GLN A 24 -0.292 -8.010 -7.539 1.00 0.00 C ATOM 309 O GLN A 24 -0.250 -7.022 -6.805 1.00 0.00 O ATOM 310 CB GLN A 24 -1.539 -9.791 -6.303 1.00 0.00 C ATOM 311 CG GLN A 24 -1.804 -11.287 -6.270 1.00 0.00 C ATOM 312 CD GLN A 24 -0.843 -12.030 -5.362 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.577 -11.602 -4.239 1.00 0.00 O ATOM 314 NE2 GLN A 24 -0.318 -13.149 -5.846 1.00 0.00 N ATOM 0 H GLN A 24 0.609 -9.329 -5.034 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.009 -10.115 -7.777 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.550 -9.406 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.351 -9.298 -6.838 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.826 -11.464 -5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.727 -11.688 -7.281 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.568 -13.466 -6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.335 -13.692 -5.281 1.00 0.00 H new ATOM 323 N LYS A 25 -0.408 -7.923 -8.860 1.00 0.00 N ATOM 324 CA LYS A 25 -0.497 -6.635 -9.538 1.00 0.00 C ATOM 325 C LYS A 25 -1.693 -5.835 -9.031 1.00 0.00 C ATOM 326 O LYS A 25 -1.637 -4.608 -8.941 1.00 0.00 O ATOM 327 CB LYS A 25 -0.610 -6.838 -11.050 1.00 0.00 C ATOM 328 CG LYS A 25 -0.380 -5.570 -11.853 1.00 0.00 C ATOM 329 CD LYS A 25 -1.115 -5.610 -13.182 1.00 0.00 C ATOM 330 CE LYS A 25 -0.388 -6.479 -14.196 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.310 -7.001 -15.243 1.00 0.00 N ATOM 0 H LYS A 25 -0.443 -8.730 -9.483 1.00 0.00 H new ATOM 0 HA LYS A 25 0.412 -6.074 -9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.113 -7.592 -11.362 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.600 -7.231 -11.282 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.715 -4.708 -11.277 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.687 -5.439 -12.030 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.124 -5.994 -13.029 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.215 -4.598 -13.574 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.406 -5.900 -14.668 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.089 -7.314 -13.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.776 -7.588 -15.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.053 -7.575 -14.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.746 -6.205 -15.750 1.00 0.00 H new ATOM 345 N SER A 26 -2.771 -6.537 -8.699 1.00 0.00 N ATOM 346 CA SER A 26 -3.981 -5.891 -8.203 1.00 0.00 C ATOM 347 C SER A 26 -3.756 -5.313 -6.809 1.00 0.00 C ATOM 348 O SER A 26 -4.221 -4.216 -6.497 1.00 0.00 O ATOM 349 CB SER A 26 -5.141 -6.888 -8.173 1.00 0.00 C ATOM 350 OG SER A 26 -5.466 -7.332 -9.479 1.00 0.00 O ATOM 0 H SER A 26 -2.832 -7.553 -8.764 1.00 0.00 H new ATOM 0 HA SER A 26 -4.231 -5.074 -8.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.874 -7.742 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.014 -6.421 -7.716 1.00 0.00 H new ATOM 0 HG SER A 26 -6.209 -7.969 -9.432 1.00 0.00 H new ATOM 356 N HIS A 27 -3.038 -6.058 -5.975 1.00 0.00 N ATOM 357 CA HIS A 27 -2.750 -5.621 -4.614 1.00 0.00 C ATOM 358 C HIS A 27 -2.080 -4.250 -4.614 1.00 0.00 C ATOM 359 O HIS A 27 -2.446 -3.368 -3.836 1.00 0.00 O ATOM 360 CB HIS A 27 -1.854 -6.639 -3.907 1.00 0.00 C ATOM 361 CG HIS A 27 -2.607 -7.789 -3.314 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.140 -8.524 -2.245 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.803 -8.330 -3.645 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.014 -9.467 -1.945 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.033 -9.371 -2.780 1.00 0.00 N ATOM 0 H HIS A 27 -2.645 -6.967 -6.218 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.695 -5.545 -4.076 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.122 -7.022 -4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.297 -6.134 -3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.455 -8.003 -4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.913 -10.193 -1.152 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.857 -9.972 -2.782 1.00 0.00 H new ATOM 373 N LEU A 28 -1.097 -4.078 -5.491 1.00 0.00 N ATOM 374 CA LEU A 28 -0.375 -2.814 -5.593 1.00 0.00 C ATOM 375 C LEU A 28 -1.233 -1.750 -6.269 1.00 0.00 C ATOM 376 O LEU A 28 -1.439 -0.666 -5.724 1.00 0.00 O ATOM 377 CB LEU A 28 0.926 -3.009 -6.373 1.00 0.00 C ATOM 378 CG LEU A 28 1.588 -1.736 -6.903 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.512 -1.138 -5.853 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.353 -2.026 -8.185 1.00 0.00 C ATOM 0 H LEU A 28 -0.782 -4.797 -6.142 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.139 -2.476 -4.584 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.639 -3.524 -5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.725 -3.669 -7.217 1.00 0.00 H new ATOM 0 HG LEU A 28 0.807 -1.010 -7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.974 -0.233 -6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.937 -0.892 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.288 -1.860 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.817 -1.109 -8.547 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.125 -2.770 -7.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.666 -2.408 -8.940 1.00 0.00 H new ATOM 392 N ASN A 29 -1.733 -2.067 -7.458 1.00 0.00 N ATOM 393 CA ASN A 29 -2.570 -1.139 -8.208 1.00 0.00 C ATOM 394 C ASN A 29 -3.635 -0.518 -7.309 1.00 0.00 C ATOM 395 O ASN A 29 -3.940 0.670 -7.420 1.00 0.00 O ATOM 396 CB ASN A 29 -3.236 -1.855 -9.385 1.00 0.00 C ATOM 397 CG ASN A 29 -4.372 -1.050 -9.985 1.00 0.00 C ATOM 398 OD1 ASN A 29 -5.434 -0.907 -9.378 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.154 -0.520 -11.182 1.00 0.00 N ATOM 0 H ASN A 29 -1.573 -2.960 -7.923 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.932 -0.342 -8.590 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.490 -2.054 -10.154 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.616 -2.821 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.882 0.032 -11.636 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.258 -0.664 -11.648 1.00 0.00 H new ATOM 406 N ARG A 30 -4.196 -1.330 -6.418 1.00 0.00 N ATOM 407 CA ARG A 30 -5.226 -0.861 -5.500 1.00 0.00 C ATOM 408 C ARG A 30 -4.609 -0.081 -4.342 1.00 0.00 C ATOM 409 O ARG A 30 -5.223 0.841 -3.804 1.00 0.00 O ATOM 410 CB ARG A 30 -6.034 -2.042 -4.959 1.00 0.00 C ATOM 411 CG ARG A 30 -6.540 -1.836 -3.541 1.00 0.00 C ATOM 412 CD ARG A 30 -5.544 -2.349 -2.514 1.00 0.00 C ATOM 413 NE ARG A 30 -5.779 -1.778 -1.190 1.00 0.00 N ATOM 414 CZ ARG A 30 -5.362 -2.341 -0.062 1.00 0.00 C ATOM 415 NH1 ARG A 30 -4.693 -3.485 -0.096 1.00 0.00 N ATOM 416 NH2 ARG A 30 -5.615 -1.760 1.104 1.00 0.00 N ATOM 0 H ARG A 30 -3.954 -2.315 -6.313 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.891 -0.196 -6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.885 -2.221 -5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.415 -2.939 -4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.726 -0.776 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.492 -2.351 -3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.610 -3.436 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.532 -2.107 -2.838 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.292 -0.898 -1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.497 -3.935 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.374 -3.915 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.130 -0.880 1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.294 -2.193 1.970 1.00 0.00 H new ATOM 430 N HIS A 31 -3.392 -0.457 -3.964 1.00 0.00 N ATOM 431 CA HIS A 31 -2.691 0.207 -2.871 1.00 0.00 C ATOM 432 C HIS A 31 -2.286 1.623 -3.266 1.00 0.00 C ATOM 433 O HIS A 31 -2.421 2.560 -2.479 1.00 0.00 O ATOM 434 CB HIS A 31 -1.454 -0.597 -2.467 1.00 0.00 C ATOM 435 CG HIS A 31 -0.381 0.234 -1.834 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.339 0.507 -0.483 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.695 0.853 -2.375 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.716 1.258 -0.220 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.360 1.482 -1.352 1.00 0.00 N ATOM 0 H HIS A 31 -2.870 -1.218 -4.398 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.370 0.267 -2.020 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.752 -1.382 -1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.047 -1.090 -3.350 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.977 0.852 -3.417 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.003 1.626 0.754 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.213 2.033 -1.450 1.00 0.00 H new ATOM 447 N ARG A 32 -1.787 1.771 -4.489 1.00 0.00 N ATOM 448 CA ARG A 32 -1.360 3.073 -4.988 1.00 0.00 C ATOM 449 C ARG A 32 -2.523 4.062 -4.992 1.00 0.00 C ATOM 450 O ARG A 32 -2.328 5.263 -5.177 1.00 0.00 O ATOM 451 CB ARG A 32 -0.786 2.939 -6.399 1.00 0.00 C ATOM 452 CG ARG A 32 0.575 2.263 -6.441 1.00 0.00 C ATOM 453 CD ARG A 32 1.257 2.466 -7.785 1.00 0.00 C ATOM 454 NE ARG A 32 1.674 3.852 -7.983 1.00 0.00 N ATOM 455 CZ ARG A 32 2.260 4.291 -9.091 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.496 3.458 -10.095 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.611 5.567 -9.197 1.00 0.00 N ATOM 0 H ARG A 32 -1.668 1.005 -5.153 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.585 3.453 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.484 2.370 -7.014 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.704 3.930 -6.844 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.206 2.663 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.459 1.197 -6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.127 1.813 -7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.576 2.174 -8.585 1.00 0.00 H new ATOM 0 HE ARG A 32 1.506 4.519 -7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.227 2.477 -10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.946 3.798 -10.945 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.431 6.211 -8.427 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.061 5.903 -10.048 1.00 0.00 H new ATOM 471 N ARG A 33 -3.731 3.547 -4.789 1.00 0.00 N ATOM 472 CA ARG A 33 -4.925 4.384 -4.771 1.00 0.00 C ATOM 473 C ARG A 33 -4.764 5.540 -3.788 1.00 0.00 C ATOM 474 O ARG A 33 -5.391 6.589 -3.940 1.00 0.00 O ATOM 475 CB ARG A 33 -6.153 3.550 -4.399 1.00 0.00 C ATOM 476 CG ARG A 33 -6.314 3.338 -2.902 1.00 0.00 C ATOM 477 CD ARG A 33 -7.712 2.850 -2.557 1.00 0.00 C ATOM 478 NE ARG A 33 -8.625 3.955 -2.279 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.931 3.801 -2.094 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.475 2.593 -2.157 1.00 0.00 N ATOM 481 NH2 ARG A 33 -10.697 4.856 -1.846 1.00 0.00 N ATOM 0 H ARG A 33 -3.909 2.555 -4.635 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.064 4.797 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.046 4.041 -4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.085 2.579 -4.890 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.578 2.613 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.113 4.272 -2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.103 2.256 -3.383 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.663 2.194 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.238 4.897 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.890 1.780 -2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.478 2.477 -2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.283 5.787 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.700 4.736 -1.704 1.00 0.00 H new ATOM 495 N ILE A 34 -3.922 5.339 -2.780 1.00 0.00 N ATOM 496 CA ILE A 34 -3.679 6.364 -1.772 1.00 0.00 C ATOM 497 C ILE A 34 -2.837 7.502 -2.338 1.00 0.00 C ATOM 498 O ILE A 34 -3.022 8.665 -1.978 1.00 0.00 O ATOM 499 CB ILE A 34 -2.970 5.782 -0.536 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.518 5.434 -0.870 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.712 4.553 -0.030 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.808 4.681 0.234 1.00 0.00 C ATOM 0 H ILE A 34 -3.397 4.476 -2.639 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.654 6.750 -1.473 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.971 6.534 0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.497 4.834 -1.780 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.972 6.353 -1.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.199 4.152 0.844 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.731 4.829 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.739 3.796 -0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.216 4.468 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.798 5.287 1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.331 3.745 0.430 1.00 0.00 H new ATOM 514 N HIS A 35 -1.911 7.160 -3.229 1.00 0.00 N ATOM 515 CA HIS A 35 -1.040 8.153 -3.847 1.00 0.00 C ATOM 516 C HIS A 35 -1.705 8.769 -5.075 1.00 0.00 C ATOM 517 O HIS A 35 -1.867 9.987 -5.162 1.00 0.00 O ATOM 518 CB HIS A 35 0.294 7.519 -4.240 1.00 0.00 C ATOM 519 CG HIS A 35 0.876 6.640 -3.176 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.244 7.107 -1.932 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.151 5.314 -3.175 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.722 6.107 -1.212 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.675 5.008 -1.943 1.00 0.00 N ATOM 0 H HIS A 35 -1.745 6.203 -3.539 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.857 8.943 -3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.155 6.933 -5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.007 8.309 -4.477 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.989 4.625 -3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.089 6.177 -0.199 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.979 4.082 -1.641 1.00 0.00 H new