USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 177:sc= -0.72 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.722 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 152:sc= -0.619 (180deg=-1.46!) USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.609 K(o=-1.4,f=-6.5) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.0896 K(o=-1.4,f=-4.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.85! C(o=-1.9!,f=-1.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.25 K(o=-0.25,f=-0.79) USER MOD Single : A 33 LYS NZ :NH3+ -153:sc= -1.09 (180deg=-1.97!) USER MOD Single : A 34 THR OG1 : rot -75:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.606 -6.473 0.551 1.00 0.00 N ATOM 131 CA TYR A 13 2.655 -5.546 1.152 1.00 0.00 C ATOM 132 C TYR A 13 3.303 -4.761 2.289 1.00 0.00 C ATOM 133 O TYR A 13 3.071 -5.044 3.464 1.00 0.00 O ATOM 134 CB TYR A 13 1.432 -6.303 1.673 1.00 0.00 C ATOM 135 CG TYR A 13 0.958 -7.399 0.746 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.606 -7.120 -0.569 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.864 -8.714 1.184 1.00 0.00 C ATOM 138 CE1 TYR A 13 0.172 -8.118 -1.420 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.432 -9.719 0.340 1.00 0.00 C ATOM 140 CZ TYR A 13 0.087 -9.416 -0.961 1.00 0.00 C ATOM 141 OH TYR A 13 -0.344 -10.413 -1.805 1.00 0.00 O ATOM 0 HA TYR A 13 2.338 -4.842 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.671 -6.738 2.644 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.618 -5.596 1.832 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.673 -6.105 -0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.133 -8.955 2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.099 -7.883 -2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.365 -10.736 0.697 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.345 -11.268 -1.327 1.00 0.00 H new ATOM 151 N GLU A 14 4.116 -3.773 1.929 1.00 0.00 N ATOM 152 CA GLU A 14 4.799 -2.947 2.918 1.00 0.00 C ATOM 153 C GLU A 14 4.363 -1.489 2.802 1.00 0.00 C ATOM 154 O GLU A 14 4.795 -0.770 1.901 1.00 0.00 O ATOM 155 CB GLU A 14 6.315 -3.053 2.745 1.00 0.00 C ATOM 156 CG GLU A 14 7.103 -2.407 3.872 1.00 0.00 C ATOM 157 CD GLU A 14 8.567 -2.215 3.525 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.851 -1.588 2.483 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.427 -2.691 4.295 1.00 0.00 O ATOM 0 H GLU A 14 4.318 -3.525 0.960 1.00 0.00 H new ATOM 0 HA GLU A 14 4.528 -3.312 3.909 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.592 -4.105 2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.598 -2.587 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.661 -1.440 4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.023 -3.025 4.767 1.00 0.00 H new ATOM 166 N CYS A 15 3.505 -1.060 3.721 1.00 0.00 N ATOM 167 CA CYS A 15 3.009 0.311 3.723 1.00 0.00 C ATOM 168 C CYS A 15 4.161 1.307 3.624 1.00 0.00 C ATOM 169 O CYS A 15 5.020 1.369 4.504 1.00 0.00 O ATOM 170 CB CYS A 15 2.196 0.579 4.992 1.00 0.00 C ATOM 171 SG CYS A 15 1.351 2.193 5.006 1.00 0.00 S ATOM 0 H CYS A 15 3.139 -1.642 4.474 1.00 0.00 H new ATOM 0 HA CYS A 15 2.366 0.440 2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.452 -0.210 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.859 0.521 5.855 1.00 0.00 H new ATOM 0 HG CYS A 15 0.640 2.301 6.089 1.00 0.00 H new ATOM 176 N CYS A 16 4.173 2.084 2.547 1.00 0.00 N ATOM 177 CA CYS A 16 5.218 3.077 2.331 1.00 0.00 C ATOM 178 C CYS A 16 4.927 4.353 3.116 1.00 0.00 C ATOM 179 O CYS A 16 5.843 5.082 3.497 1.00 0.00 O ATOM 180 CB CYS A 16 5.344 3.400 0.841 1.00 0.00 C ATOM 181 SG CYS A 16 7.020 3.896 0.327 1.00 0.00 S ATOM 0 H CYS A 16 3.470 2.045 1.809 1.00 0.00 H new ATOM 0 HA CYS A 16 6.160 2.659 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.042 2.526 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.648 4.201 0.594 1.00 0.00 H new ATOM 0 HG CYS A 16 7.026 4.146 -0.949 1.00 0.00 H new ATOM 186 N GLU A 17 3.646 4.615 3.355 1.00 0.00 N ATOM 187 CA GLU A 17 3.234 5.803 4.094 1.00 0.00 C ATOM 188 C GLU A 17 3.996 5.915 5.411 1.00 0.00 C ATOM 189 O GLU A 17 4.655 6.921 5.677 1.00 0.00 O ATOM 190 CB GLU A 17 1.729 5.767 4.364 1.00 0.00 C ATOM 191 CG GLU A 17 0.882 5.862 3.106 1.00 0.00 C ATOM 192 CD GLU A 17 -0.449 5.148 3.243 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.445 3.905 3.368 1.00 0.00 O ATOM 194 OE2 GLU A 17 -1.493 5.832 3.226 1.00 0.00 O ATOM 0 H GLU A 17 2.876 4.021 3.048 1.00 0.00 H new ATOM 0 HA GLU A 17 3.465 6.677 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.484 4.843 4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.468 6.589 5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.704 6.911 2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.434 5.436 2.268 1.00 0.00 H new ATOM 201 N CYS A 18 3.900 4.876 6.233 1.00 0.00 N ATOM 202 CA CYS A 18 4.578 4.855 7.524 1.00 0.00 C ATOM 203 C CYS A 18 5.786 3.924 7.489 1.00 0.00 C ATOM 204 O CYS A 18 6.867 4.273 7.962 1.00 0.00 O ATOM 205 CB CYS A 18 3.612 4.414 8.624 1.00 0.00 C ATOM 206 SG CYS A 18 2.937 2.738 8.394 1.00 0.00 S ATOM 0 H CYS A 18 3.359 4.036 6.028 1.00 0.00 H new ATOM 0 HA CYS A 18 4.926 5.865 7.740 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.127 4.458 9.584 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.786 5.123 8.673 1.00 0.00 H new ATOM 0 HG CYS A 18 2.413 2.640 7.208 1.00 0.00 H new ATOM 211 N GLY A 19 5.594 2.735 6.925 1.00 0.00 N ATOM 212 CA GLY A 19 6.675 1.771 6.839 1.00 0.00 C ATOM 213 C GLY A 19 6.336 0.456 7.513 1.00 0.00 C ATOM 214 O GLY A 19 7.212 -0.218 8.054 1.00 0.00 O ATOM 0 H GLY A 19 4.709 2.423 6.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.911 1.588 5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.569 2.191 7.299 1.00 0.00 H new ATOM 218 N LYS A 20 5.059 0.091 7.483 1.00 0.00 N ATOM 219 CA LYS A 20 4.604 -1.152 8.095 1.00 0.00 C ATOM 220 C LYS A 20 4.568 -2.282 7.072 1.00 0.00 C ATOM 221 O LYS A 20 4.596 -2.041 5.865 1.00 0.00 O ATOM 222 CB LYS A 20 3.215 -0.962 8.710 1.00 0.00 C ATOM 223 CG LYS A 20 2.958 -1.847 9.917 1.00 0.00 C ATOM 224 CD LYS A 20 1.861 -1.279 10.802 1.00 0.00 C ATOM 225 CE LYS A 20 2.425 -0.335 11.853 1.00 0.00 C ATOM 226 NZ LYS A 20 2.818 0.976 11.267 1.00 0.00 N ATOM 0 H LYS A 20 4.320 0.638 7.041 1.00 0.00 H new ATOM 0 HA LYS A 20 5.310 -1.420 8.881 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.096 0.081 9.003 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.460 -1.168 7.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.677 -2.846 9.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.876 -1.951 10.495 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.134 -0.748 10.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.329 -2.094 11.292 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.682 -0.175 12.634 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.292 -0.795 12.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.741 1.717 11.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.800 0.924 10.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.188 1.203 10.471 1.00 0.00 H new ATOM 240 N VAL A 21 4.506 -3.516 7.562 1.00 0.00 N ATOM 241 CA VAL A 21 4.464 -4.684 6.690 1.00 0.00 C ATOM 242 C VAL A 21 3.293 -5.593 7.045 1.00 0.00 C ATOM 243 O VAL A 21 2.801 -5.578 8.173 1.00 0.00 O ATOM 244 CB VAL A 21 5.772 -5.493 6.773 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.811 -6.557 5.686 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.977 -4.570 6.671 1.00 0.00 C ATOM 0 H VAL A 21 4.484 -3.733 8.558 1.00 0.00 H new ATOM 0 HA VAL A 21 4.338 -4.315 5.672 1.00 0.00 H new ATOM 0 HB VAL A 21 5.809 -5.994 7.740 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.742 -7.119 5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.967 -7.235 5.811 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.752 -6.080 4.708 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.892 -5.159 6.732 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.949 -4.039 5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.954 -3.850 7.489 1.00 0.00 H new ATOM 256 N PHE A 22 2.852 -6.386 6.074 1.00 0.00 N ATOM 257 CA PHE A 22 1.737 -7.303 6.283 1.00 0.00 C ATOM 258 C PHE A 22 1.924 -8.581 5.471 1.00 0.00 C ATOM 259 O PHE A 22 2.735 -8.628 4.546 1.00 0.00 O ATOM 260 CB PHE A 22 0.417 -6.631 5.901 1.00 0.00 C ATOM 261 CG PHE A 22 0.154 -5.356 6.651 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.730 -4.165 6.241 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.669 -5.350 7.766 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.490 -2.991 6.930 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.912 -4.179 8.458 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.333 -2.997 8.039 1.00 0.00 C ATOM 0 H PHE A 22 3.249 -6.412 5.135 1.00 0.00 H new ATOM 0 HA PHE A 22 1.710 -7.566 7.340 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.422 -6.420 4.832 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.402 -7.327 6.084 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.374 -4.153 5.374 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.126 -6.271 8.098 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.946 -2.069 6.601 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.554 -4.188 9.326 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.523 -2.080 8.577 1.00 0.00 H new ATOM 276 N SER A 23 1.168 -9.616 5.823 1.00 0.00 N ATOM 277 CA SER A 23 1.253 -10.896 5.130 1.00 0.00 C ATOM 278 C SER A 23 0.264 -10.952 3.970 1.00 0.00 C ATOM 279 O SER A 23 0.538 -11.560 2.935 1.00 0.00 O ATOM 280 CB SER A 23 0.982 -12.045 6.103 1.00 0.00 C ATOM 281 OG SER A 23 -0.362 -12.026 6.553 1.00 0.00 O ATOM 0 H SER A 23 0.490 -9.593 6.584 1.00 0.00 H new ATOM 0 HA SER A 23 2.262 -10.999 4.730 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.192 -12.997 5.614 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.656 -11.970 6.957 1.00 0.00 H new ATOM 0 HG SER A 23 -0.510 -12.771 7.172 1.00 0.00 H new ATOM 287 N ARG A 24 -0.888 -10.314 4.151 1.00 0.00 N ATOM 288 CA ARG A 24 -1.919 -10.292 3.121 1.00 0.00 C ATOM 289 C ARG A 24 -2.364 -8.862 2.828 1.00 0.00 C ATOM 290 O ARG A 24 -2.709 -8.108 3.739 1.00 0.00 O ATOM 291 CB ARG A 24 -3.121 -11.132 3.555 1.00 0.00 C ATOM 292 CG ARG A 24 -2.770 -12.576 3.876 1.00 0.00 C ATOM 293 CD ARG A 24 -3.836 -13.229 4.742 1.00 0.00 C ATOM 294 NE ARG A 24 -3.599 -13.001 6.165 1.00 0.00 N ATOM 295 CZ ARG A 24 -4.149 -13.733 7.128 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.963 -14.734 6.821 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.885 -13.465 8.400 1.00 0.00 N ATOM 0 H ARG A 24 -1.130 -9.806 5.001 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.497 -10.717 2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.576 -10.674 4.433 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.870 -11.116 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.657 -13.139 2.949 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.809 -12.613 4.390 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.815 -12.836 4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.857 -14.301 4.545 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.977 -12.238 6.434 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.168 -14.943 5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.384 -15.295 7.562 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.259 -12.696 8.640 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.308 -14.028 9.138 1.00 0.00 H new ATOM 311 N LYS A 25 -2.353 -8.494 1.551 1.00 0.00 N ATOM 312 CA LYS A 25 -2.755 -7.155 1.137 1.00 0.00 C ATOM 313 C LYS A 25 -3.930 -6.657 1.973 1.00 0.00 C ATOM 314 O LYS A 25 -3.938 -5.513 2.428 1.00 0.00 O ATOM 315 CB LYS A 25 -3.134 -7.151 -0.346 1.00 0.00 C ATOM 316 CG LYS A 25 -3.356 -5.759 -0.913 1.00 0.00 C ATOM 317 CD LYS A 25 -2.053 -5.135 -1.386 1.00 0.00 C ATOM 318 CE LYS A 25 -2.295 -4.091 -2.465 1.00 0.00 C ATOM 319 NZ LYS A 25 -2.304 -4.691 -3.827 1.00 0.00 N ATOM 0 H LYS A 25 -2.070 -9.105 0.785 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.910 -6.484 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.346 -7.645 -0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.042 -7.739 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.058 -5.812 -1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.810 -5.124 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.541 -4.675 -0.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.395 -5.913 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.247 -3.593 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.520 -3.326 -2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.472 -3.946 -4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.386 -5.144 -4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.060 -5.403 -3.888 1.00 0.00 H new ATOM 333 N ASP A 26 -4.918 -7.522 2.172 1.00 0.00 N ATOM 334 CA ASP A 26 -6.096 -7.170 2.956 1.00 0.00 C ATOM 335 C ASP A 26 -5.700 -6.426 4.228 1.00 0.00 C ATOM 336 O ASP A 26 -6.166 -5.315 4.478 1.00 0.00 O ATOM 337 CB ASP A 26 -6.891 -8.427 3.313 1.00 0.00 C ATOM 338 CG ASP A 26 -7.459 -9.120 2.089 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.899 -8.413 1.158 1.00 0.00 O ATOM 340 OD2 ASP A 26 -7.461 -10.368 2.063 1.00 0.00 O ATOM 0 H ASP A 26 -4.927 -8.472 1.801 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.721 -6.513 2.352 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.246 -9.120 3.853 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.705 -8.159 3.986 1.00 0.00 H new ATOM 345 N GLN A 27 -4.838 -7.047 5.027 1.00 0.00 N ATOM 346 CA GLN A 27 -4.381 -6.443 6.273 1.00 0.00 C ATOM 347 C GLN A 27 -3.801 -5.055 6.025 1.00 0.00 C ATOM 348 O GLN A 27 -3.914 -4.163 6.867 1.00 0.00 O ATOM 349 CB GLN A 27 -3.333 -7.335 6.942 1.00 0.00 C ATOM 350 CG GLN A 27 -3.822 -8.748 7.215 1.00 0.00 C ATOM 351 CD GLN A 27 -3.080 -9.412 8.358 1.00 0.00 C ATOM 352 OE1 GLN A 27 -2.145 -8.841 8.921 1.00 0.00 O ATOM 353 NE2 GLN A 27 -3.492 -10.624 8.708 1.00 0.00 N ATOM 0 H GLN A 27 -4.442 -7.967 4.834 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.240 -6.344 6.936 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.449 -7.382 6.306 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.026 -6.878 7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.887 -8.722 7.445 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.705 -9.349 6.313 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.271 -11.060 8.214 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.030 -11.119 9.471 1.00 0.00 H new ATOM 362 N LEU A 28 -3.179 -4.878 4.864 1.00 0.00 N ATOM 363 CA LEU A 28 -2.580 -3.597 4.505 1.00 0.00 C ATOM 364 C LEU A 28 -3.655 -2.551 4.230 1.00 0.00 C ATOM 365 O LEU A 28 -3.581 -1.425 4.722 1.00 0.00 O ATOM 366 CB LEU A 28 -1.682 -3.759 3.276 1.00 0.00 C ATOM 367 CG LEU A 28 -0.869 -2.528 2.873 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.481 -2.528 3.572 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.690 -2.479 1.363 1.00 0.00 C ATOM 0 H LEU A 28 -3.076 -5.605 4.156 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.976 -3.257 5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.991 -4.581 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.306 -4.051 2.431 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.415 -1.637 3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.045 -1.645 3.273 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.332 -2.515 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.035 -3.424 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.109 -1.597 1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.165 -3.374 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.667 -2.431 0.882 1.00 0.00 H new ATOM 381 N VAL A 29 -4.655 -2.931 3.441 1.00 0.00 N ATOM 382 CA VAL A 29 -5.748 -2.028 3.103 1.00 0.00 C ATOM 383 C VAL A 29 -6.406 -1.467 4.359 1.00 0.00 C ATOM 384 O VAL A 29 -6.576 -0.256 4.495 1.00 0.00 O ATOM 385 CB VAL A 29 -6.817 -2.734 2.248 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.958 -1.782 1.925 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.198 -3.290 0.975 1.00 0.00 C ATOM 0 H VAL A 29 -4.730 -3.859 3.024 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.315 -1.210 2.527 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.224 -3.567 2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.703 -2.299 1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.418 -1.438 2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.572 -0.926 1.371 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.967 -3.786 0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.763 -2.475 0.396 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.420 -4.008 1.233 1.00 0.00 H new ATOM 397 N SER A 30 -6.775 -2.357 5.275 1.00 0.00 N ATOM 398 CA SER A 30 -7.418 -1.952 6.519 1.00 0.00 C ATOM 399 C SER A 30 -6.548 -0.957 7.281 1.00 0.00 C ATOM 400 O SER A 30 -7.055 -0.045 7.935 1.00 0.00 O ATOM 401 CB SER A 30 -7.699 -3.175 7.394 1.00 0.00 C ATOM 402 OG SER A 30 -8.940 -3.770 7.055 1.00 0.00 O ATOM 0 H SER A 30 -6.639 -3.363 5.179 1.00 0.00 H new ATOM 0 HA SER A 30 -8.362 -1.467 6.270 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.898 -3.904 7.274 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.708 -2.881 8.444 1.00 0.00 H new ATOM 0 HG SER A 30 -9.096 -4.550 7.627 1.00 0.00 H new ATOM 408 N HIS A 31 -5.234 -1.139 7.192 1.00 0.00 N ATOM 409 CA HIS A 31 -4.293 -0.257 7.872 1.00 0.00 C ATOM 410 C HIS A 31 -4.212 1.096 7.171 1.00 0.00 C ATOM 411 O HIS A 31 -4.515 2.131 7.764 1.00 0.00 O ATOM 412 CB HIS A 31 -2.907 -0.900 7.925 1.00 0.00 C ATOM 413 CG HIS A 31 -1.795 0.086 8.111 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.493 0.660 9.328 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.910 0.599 7.224 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.471 1.484 9.182 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.098 1.465 7.915 1.00 0.00 N ATOM 0 H HIS A 31 -4.797 -1.889 6.656 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.652 -0.099 8.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.882 -1.622 8.741 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.738 -1.456 7.003 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.982 0.477 10.204 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.853 0.370 6.170 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.017 2.073 9.965 1.00 0.00 H new ATOM 425 N GLN A 32 -3.800 1.079 5.907 1.00 0.00 N ATOM 426 CA GLN A 32 -3.678 2.304 5.127 1.00 0.00 C ATOM 427 C GLN A 32 -4.785 3.290 5.485 1.00 0.00 C ATOM 428 O GLN A 32 -4.538 4.484 5.654 1.00 0.00 O ATOM 429 CB GLN A 32 -3.724 1.989 3.631 1.00 0.00 C ATOM 430 CG GLN A 32 -2.531 1.183 3.143 1.00 0.00 C ATOM 431 CD GLN A 32 -2.563 0.942 1.646 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.613 1.046 1.012 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.409 0.618 1.074 1.00 0.00 N ATOM 0 H GLN A 32 -3.545 0.230 5.402 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.718 2.761 5.365 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.639 1.438 3.412 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.774 2.924 3.073 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.612 1.708 3.403 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.508 0.224 3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.563 0.543 1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.369 0.444 0.070 1.00 0.00 H new ATOM 442 N LYS A 33 -6.008 2.782 5.599 1.00 0.00 N ATOM 443 CA LYS A 33 -7.155 3.616 5.938 1.00 0.00 C ATOM 444 C LYS A 33 -6.778 4.660 6.985 1.00 0.00 C ATOM 445 O LYS A 33 -7.065 5.847 6.826 1.00 0.00 O ATOM 446 CB LYS A 33 -8.306 2.751 6.456 1.00 0.00 C ATOM 447 CG LYS A 33 -8.645 1.583 5.547 1.00 0.00 C ATOM 448 CD LYS A 33 -10.109 1.192 5.664 1.00 0.00 C ATOM 449 CE LYS A 33 -10.986 2.034 4.750 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.185 3.409 5.284 1.00 0.00 N ATOM 0 H LYS A 33 -6.230 1.796 5.461 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.476 4.133 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.047 2.369 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.192 3.375 6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.420 1.847 4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.018 0.729 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.226 0.138 5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.437 1.312 6.696 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.531 2.091 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.954 1.548 4.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.089 3.789 4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.198 3.379 6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.407 4.021 4.965 1.00 0.00 H new ATOM 464 N THR A 34 -6.132 4.210 8.057 1.00 0.00 N ATOM 465 CA THR A 34 -5.716 5.105 9.130 1.00 0.00 C ATOM 466 C THR A 34 -5.148 6.404 8.572 1.00 0.00 C ATOM 467 O THR A 34 -5.503 7.494 9.024 1.00 0.00 O ATOM 468 CB THR A 34 -4.661 4.442 10.036 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.516 4.068 9.261 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.235 3.215 10.728 1.00 0.00 C ATOM 0 H THR A 34 -5.886 3.231 8.205 1.00 0.00 H new ATOM 0 HA THR A 34 -6.605 5.326 9.722 1.00 0.00 H new ATOM 0 HB THR A 34 -4.364 5.162 10.798 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.725 3.269 8.733 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.471 2.764 11.362 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.088 3.508 11.340 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.557 2.492 9.979 1.00 0.00 H new ATOM 478 N HIS A 35 -4.263 6.284 7.588 1.00 0.00 N ATOM 479 CA HIS A 35 -3.646 7.451 6.967 1.00 0.00 C ATOM 480 C HIS A 35 -4.662 8.223 6.132 1.00 0.00 C ATOM 481 O HIS A 35 -5.789 7.770 5.932 1.00 0.00 O ATOM 482 CB HIS A 35 -2.467 7.025 6.092 1.00 0.00 C ATOM 483 CG HIS A 35 -1.501 6.117 6.788 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.867 6.453 7.966 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.062 4.878 6.467 1.00 0.00 C ATOM 486 CE1 HIS A 35 -0.079 5.460 8.338 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.179 4.492 7.445 1.00 0.00 N ATOM 0 H HIS A 35 -3.957 5.390 7.203 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.283 8.105 7.760 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.848 6.523 5.203 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.937 7.915 5.753 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.352 4.300 5.602 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.541 5.443 9.222 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.319 3.602 7.477 1.00 0.00 H new