USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 -176:sc= -0.539 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -1.67 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.612 K(o=-1.6,f=-6.8!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.147 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.122 K(o=0.27,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0243 K(o=-0.024,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.29) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 32 GLN : amide:sc= -0.053 X(o=-0.053,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= -0.0489 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.133 -5.203 0.135 1.00 0.00 N ATOM 149 CA TYR A 13 -10.026 -4.692 -0.666 1.00 0.00 C ATOM 150 C TYR A 13 -8.710 -5.344 -0.255 1.00 0.00 C ATOM 151 O TYR A 13 -8.185 -5.084 0.828 1.00 0.00 O ATOM 152 CB TYR A 13 -9.924 -3.173 -0.520 1.00 0.00 C ATOM 153 CG TYR A 13 -11.244 -2.457 -0.693 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.787 -2.255 -1.956 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.950 -1.984 0.406 1.00 0.00 C ATOM 156 CE1 TYR A 13 -12.993 -1.601 -2.119 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.157 -1.330 0.253 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.674 -1.140 -1.011 1.00 0.00 C ATOM 159 OH TYR A 13 -14.876 -0.490 -1.169 1.00 0.00 O ATOM 0 HA TYR A 13 -10.221 -4.938 -1.710 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.519 -2.938 0.464 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.215 -2.793 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.257 -2.615 -2.825 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.548 -2.130 1.398 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.400 -1.451 -3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.693 -0.969 1.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.225 -0.231 -0.291 1.00 0.00 H new ATOM 169 N LYS A 14 -8.180 -6.193 -1.129 1.00 0.00 N ATOM 170 CA LYS A 14 -6.923 -6.882 -0.861 1.00 0.00 C ATOM 171 C LYS A 14 -5.733 -6.037 -1.306 1.00 0.00 C ATOM 172 O LYS A 14 -5.787 -5.365 -2.336 1.00 0.00 O ATOM 173 CB LYS A 14 -6.897 -8.235 -1.576 1.00 0.00 C ATOM 174 CG LYS A 14 -5.866 -9.199 -1.016 1.00 0.00 C ATOM 175 CD LYS A 14 -5.557 -10.317 -1.997 1.00 0.00 C ATOM 176 CE LYS A 14 -4.568 -9.868 -3.062 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.852 -11.020 -3.675 1.00 0.00 N ATOM 0 H LYS A 14 -8.602 -6.421 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.849 -7.044 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.884 -8.692 -1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.694 -8.073 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.950 -8.657 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.234 -9.624 -0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.149 -11.173 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.479 -10.650 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.097 -9.314 -3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.844 -9.184 -2.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.188 -10.672 -4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.327 -11.534 -2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.541 -11.660 -4.120 1.00 0.00 H new ATOM 191 N CYS A 15 -4.660 -6.076 -0.523 1.00 0.00 N ATOM 192 CA CYS A 15 -3.457 -5.316 -0.836 1.00 0.00 C ATOM 193 C CYS A 15 -2.598 -6.053 -1.859 1.00 0.00 C ATOM 194 O CYS A 15 -1.945 -7.045 -1.537 1.00 0.00 O ATOM 195 CB CYS A 15 -2.646 -5.058 0.436 1.00 0.00 C ATOM 196 SG CYS A 15 -1.282 -3.870 0.220 1.00 0.00 S ATOM 0 H CYS A 15 -4.600 -6.627 0.334 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.762 -4.361 -1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.316 -4.689 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.237 -6.004 0.791 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.605 -3.781 1.326 1.00 0.00 H new ATOM 201 N ASN A 16 -2.604 -5.561 -3.094 1.00 0.00 N ATOM 202 CA ASN A 16 -1.826 -6.173 -4.165 1.00 0.00 C ATOM 203 C ASN A 16 -0.335 -6.136 -3.843 1.00 0.00 C ATOM 204 O ASN A 16 0.475 -6.743 -4.543 1.00 0.00 O ATOM 205 CB ASN A 16 -2.091 -5.455 -5.490 1.00 0.00 C ATOM 206 CG ASN A 16 -3.455 -5.787 -6.065 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.087 -6.765 -5.666 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.914 -4.972 -7.007 1.00 0.00 N ATOM 0 H ASN A 16 -3.139 -4.740 -3.378 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.135 -7.214 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.016 -4.378 -5.338 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.320 -5.730 -6.210 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.825 -5.145 -7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.355 -4.173 -7.307 1.00 0.00 H new ATOM 215 N GLU A 17 0.018 -5.422 -2.780 1.00 0.00 N ATOM 216 CA GLU A 17 1.412 -5.306 -2.366 1.00 0.00 C ATOM 217 C GLU A 17 1.837 -6.519 -1.544 1.00 0.00 C ATOM 218 O GLU A 17 2.806 -7.202 -1.878 1.00 0.00 O ATOM 219 CB GLU A 17 1.622 -4.027 -1.554 1.00 0.00 C ATOM 220 CG GLU A 17 0.961 -2.803 -2.165 1.00 0.00 C ATOM 221 CD GLU A 17 1.790 -2.186 -3.275 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.412 -2.948 -4.044 1.00 0.00 O ATOM 223 OE2 GLU A 17 1.816 -0.941 -3.375 1.00 0.00 O ATOM 0 H GLU A 17 -0.641 -4.915 -2.189 1.00 0.00 H new ATOM 0 HA GLU A 17 2.029 -5.262 -3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.230 -4.177 -0.548 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.691 -3.841 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.017 -3.081 -2.558 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.792 -2.059 -1.386 1.00 0.00 H new ATOM 230 N CYS A 18 1.106 -6.781 -0.465 1.00 0.00 N ATOM 231 CA CYS A 18 1.407 -7.910 0.407 1.00 0.00 C ATOM 232 C CYS A 18 0.342 -8.996 0.278 1.00 0.00 C ATOM 233 O CYS A 18 0.657 -10.172 0.101 1.00 0.00 O ATOM 234 CB CYS A 18 1.503 -7.446 1.862 1.00 0.00 C ATOM 235 SG CYS A 18 0.091 -6.437 2.416 1.00 0.00 S ATOM 0 H CYS A 18 0.301 -6.226 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 18 2.366 -8.327 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.585 -8.321 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.419 -6.870 1.989 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.284 -5.649 1.452 1.00 0.00 H new ATOM 240 N GLY A 19 -0.922 -8.591 0.366 1.00 0.00 N ATOM 241 CA GLY A 19 -2.014 -9.541 0.257 1.00 0.00 C ATOM 242 C GLY A 19 -3.006 -9.417 1.396 1.00 0.00 C ATOM 243 O GLY A 19 -3.925 -10.226 1.520 1.00 0.00 O ATOM 0 H GLY A 19 -1.209 -7.623 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.532 -9.388 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.610 -10.553 0.239 1.00 0.00 H new ATOM 247 N LYS A 20 -2.820 -8.402 2.233 1.00 0.00 N ATOM 248 CA LYS A 20 -3.705 -8.174 3.369 1.00 0.00 C ATOM 249 C LYS A 20 -5.100 -7.772 2.900 1.00 0.00 C ATOM 250 O LYS A 20 -5.342 -7.618 1.703 1.00 0.00 O ATOM 251 CB LYS A 20 -3.129 -7.088 4.281 1.00 0.00 C ATOM 252 CG LYS A 20 -1.726 -7.391 4.777 1.00 0.00 C ATOM 253 CD LYS A 20 -1.752 -8.153 6.092 1.00 0.00 C ATOM 254 CE LYS A 20 -1.749 -9.657 5.865 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.467 -10.382 6.950 1.00 0.00 N ATOM 0 H LYS A 20 -2.063 -7.724 2.146 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.784 -9.106 3.929 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.118 -6.141 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.789 -6.959 5.139 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.192 -7.975 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.176 -6.459 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.887 -7.873 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.639 -7.871 6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.218 -9.881 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.721 -10.014 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.443 -11.404 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.005 -10.189 7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.455 -10.060 6.988 1.00 0.00 H new ATOM 269 N VAL A 21 -6.013 -7.603 3.851 1.00 0.00 N ATOM 270 CA VAL A 21 -7.383 -7.217 3.535 1.00 0.00 C ATOM 271 C VAL A 21 -7.924 -6.225 4.559 1.00 0.00 C ATOM 272 O VAL A 21 -7.516 -6.230 5.721 1.00 0.00 O ATOM 273 CB VAL A 21 -8.314 -8.443 3.483 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.258 -9.098 2.112 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.946 -9.437 4.574 1.00 0.00 C ATOM 0 H VAL A 21 -5.829 -7.727 4.846 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.361 -6.745 2.553 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.337 -8.109 3.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.922 -9.962 2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.574 -8.382 1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.238 -9.420 1.904 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.614 -10.297 4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.917 -9.768 4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.043 -8.960 5.549 1.00 0.00 H new ATOM 285 N PHE A 22 -8.844 -5.373 4.120 1.00 0.00 N ATOM 286 CA PHE A 22 -9.442 -4.373 4.997 1.00 0.00 C ATOM 287 C PHE A 22 -10.928 -4.203 4.696 1.00 0.00 C ATOM 288 O PHE A 22 -11.321 -4.012 3.545 1.00 0.00 O ATOM 289 CB PHE A 22 -8.722 -3.032 4.842 1.00 0.00 C ATOM 290 CG PHE A 22 -7.226 -3.141 4.927 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.515 -3.850 3.972 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.531 -2.535 5.961 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.138 -3.952 4.048 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.155 -2.634 6.043 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.458 -3.343 5.084 1.00 0.00 C ATOM 0 H PHE A 22 -9.192 -5.355 3.161 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.335 -4.718 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.992 -2.593 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.073 -2.349 5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.042 -4.328 3.160 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.071 -1.978 6.712 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.595 -4.507 3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.626 -2.158 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.383 -3.421 5.144 1.00 0.00 H new ATOM 305 N SER A 23 -11.749 -4.274 5.739 1.00 0.00 N ATOM 306 CA SER A 23 -13.192 -4.133 5.586 1.00 0.00 C ATOM 307 C SER A 23 -13.529 -2.983 4.642 1.00 0.00 C ATOM 308 O SER A 23 -14.377 -3.118 3.760 1.00 0.00 O ATOM 309 CB SER A 23 -13.849 -3.898 6.948 1.00 0.00 C ATOM 310 OG SER A 23 -14.098 -5.125 7.612 1.00 0.00 O ATOM 0 H SER A 23 -11.440 -4.428 6.699 1.00 0.00 H new ATOM 0 HA SER A 23 -13.579 -5.057 5.157 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.203 -3.272 7.564 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.785 -3.356 6.815 1.00 0.00 H new ATOM 0 HG SER A 23 -14.516 -4.948 8.480 1.00 0.00 H new ATOM 316 N ARG A 24 -12.857 -1.853 4.833 1.00 0.00 N ATOM 317 CA ARG A 24 -13.085 -0.678 4.000 1.00 0.00 C ATOM 318 C ARG A 24 -11.809 -0.278 3.264 1.00 0.00 C ATOM 319 O ARG A 24 -10.705 -0.624 3.683 1.00 0.00 O ATOM 320 CB ARG A 24 -13.582 0.490 4.853 1.00 0.00 C ATOM 321 CG ARG A 24 -14.726 0.121 5.783 1.00 0.00 C ATOM 322 CD ARG A 24 -16.059 0.111 5.050 1.00 0.00 C ATOM 323 NE ARG A 24 -17.185 -0.064 5.964 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.420 -0.343 5.563 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.686 -0.479 4.271 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.392 -0.487 6.455 1.00 0.00 N ATOM 0 H ARG A 24 -12.150 -1.726 5.557 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.847 -0.929 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.752 0.875 5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.905 1.297 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.541 -0.862 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.769 0.831 6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.179 1.046 4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.062 -0.693 4.313 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.013 0.033 6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.941 -0.369 3.583 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.635 -0.693 3.966 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.191 -0.383 7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.340 -0.701 6.146 1.00 0.00 H new ATOM 340 N ASN A 25 -11.970 0.452 2.165 1.00 0.00 N ATOM 341 CA ASN A 25 -10.832 0.898 1.370 1.00 0.00 C ATOM 342 C ASN A 25 -10.115 2.061 2.051 1.00 0.00 C ATOM 343 O ASN A 25 -8.895 2.191 1.958 1.00 0.00 O ATOM 344 CB ASN A 25 -11.292 1.317 -0.027 1.00 0.00 C ATOM 345 CG ASN A 25 -12.274 2.472 0.008 1.00 0.00 C ATOM 346 OD1 ASN A 25 -11.885 3.627 0.182 1.00 0.00 O ATOM 347 ND2 ASN A 25 -13.555 2.164 -0.155 1.00 0.00 N ATOM 0 H ASN A 25 -12.878 0.747 1.805 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.134 0.065 1.281 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.424 1.600 -0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.755 0.465 -0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.262 2.899 -0.139 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -13.832 1.193 -0.296 1.00 0.00 H new ATOM 354 N SER A 26 -10.883 2.902 2.736 1.00 0.00 N ATOM 355 CA SER A 26 -10.323 4.056 3.431 1.00 0.00 C ATOM 356 C SER A 26 -9.237 3.624 4.412 1.00 0.00 C ATOM 357 O SER A 26 -8.385 4.422 4.801 1.00 0.00 O ATOM 358 CB SER A 26 -11.424 4.816 4.172 1.00 0.00 C ATOM 359 OG SER A 26 -10.887 5.901 4.908 1.00 0.00 O ATOM 0 H SER A 26 -11.895 2.806 2.825 1.00 0.00 H new ATOM 0 HA SER A 26 -9.875 4.715 2.687 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.159 5.186 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.947 4.138 4.846 1.00 0.00 H new ATOM 0 HG SER A 26 -11.611 6.372 5.372 1.00 0.00 H new ATOM 365 N GLN A 27 -9.278 2.356 4.809 1.00 0.00 N ATOM 366 CA GLN A 27 -8.299 1.819 5.747 1.00 0.00 C ATOM 367 C GLN A 27 -7.146 1.149 5.005 1.00 0.00 C ATOM 368 O GLN A 27 -6.007 1.153 5.474 1.00 0.00 O ATOM 369 CB GLN A 27 -8.963 0.817 6.692 1.00 0.00 C ATOM 370 CG GLN A 27 -9.960 1.451 7.649 1.00 0.00 C ATOM 371 CD GLN A 27 -9.429 2.719 8.288 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.648 2.669 9.239 1.00 0.00 O ATOM 373 NE2 GLN A 27 -9.850 3.866 7.769 1.00 0.00 N ATOM 0 H GLN A 27 -9.977 1.682 4.496 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.899 2.648 6.331 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.473 0.056 6.101 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.191 0.308 7.269 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.881 1.678 7.111 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.215 0.734 8.430 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.497 3.862 6.981 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.526 4.751 8.158 1.00 0.00 H new ATOM 382 N LEU A 28 -7.449 0.575 3.847 1.00 0.00 N ATOM 383 CA LEU A 28 -6.438 -0.100 3.040 1.00 0.00 C ATOM 384 C LEU A 28 -5.507 0.910 2.377 1.00 0.00 C ATOM 385 O LEU A 28 -4.287 0.742 2.383 1.00 0.00 O ATOM 386 CB LEU A 28 -7.106 -0.970 1.974 1.00 0.00 C ATOM 387 CG LEU A 28 -6.278 -1.246 0.718 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.196 -2.275 1.007 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.174 -1.718 -0.418 1.00 0.00 C ATOM 0 H LEU A 28 -8.386 0.563 3.445 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.846 -0.734 3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.372 -1.925 2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.037 -0.490 1.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.796 -0.317 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.617 -2.458 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.537 -1.900 1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.658 -3.206 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.568 -1.910 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.684 -2.635 -0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.912 -0.948 -0.643 1.00 0.00 H new ATOM 401 N SER A 29 -6.090 1.961 1.810 1.00 0.00 N ATOM 402 CA SER A 29 -5.312 2.999 1.142 1.00 0.00 C ATOM 403 C SER A 29 -4.226 3.542 2.065 1.00 0.00 C ATOM 404 O SER A 29 -3.102 3.798 1.634 1.00 0.00 O ATOM 405 CB SER A 29 -6.227 4.137 0.686 1.00 0.00 C ATOM 406 OG SER A 29 -5.474 5.282 0.325 1.00 0.00 O ATOM 0 H SER A 29 -7.098 2.117 1.799 1.00 0.00 H new ATOM 0 HA SER A 29 -4.833 2.556 0.269 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.826 3.809 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.922 4.392 1.486 1.00 0.00 H new ATOM 0 HG SER A 29 -6.081 5.995 0.036 1.00 0.00 H new ATOM 412 N GLN A 30 -4.571 3.716 3.337 1.00 0.00 N ATOM 413 CA GLN A 30 -3.626 4.230 4.321 1.00 0.00 C ATOM 414 C GLN A 30 -2.516 3.220 4.589 1.00 0.00 C ATOM 415 O GLN A 30 -1.484 3.555 5.172 1.00 0.00 O ATOM 416 CB GLN A 30 -4.350 4.569 5.625 1.00 0.00 C ATOM 417 CG GLN A 30 -5.156 5.856 5.557 1.00 0.00 C ATOM 418 CD GLN A 30 -5.505 6.400 6.928 1.00 0.00 C ATOM 419 OE1 GLN A 30 -5.726 5.640 7.872 1.00 0.00 O ATOM 420 NE2 GLN A 30 -5.556 7.721 7.046 1.00 0.00 N ATOM 0 H GLN A 30 -5.497 3.509 3.710 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.176 5.137 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.016 3.746 5.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.617 4.651 6.427 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.589 6.606 5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.074 5.676 4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.366 8.313 6.237 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.785 8.144 7.945 1.00 0.00 H new ATOM 429 N HIS A 31 -2.734 1.980 4.161 1.00 0.00 N ATOM 430 CA HIS A 31 -1.752 0.920 4.355 1.00 0.00 C ATOM 431 C HIS A 31 -0.834 0.802 3.142 1.00 0.00 C ATOM 432 O HIS A 31 0.390 0.808 3.275 1.00 0.00 O ATOM 433 CB HIS A 31 -2.453 -0.414 4.610 1.00 0.00 C ATOM 434 CG HIS A 31 -1.562 -1.604 4.429 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.526 -1.906 5.287 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.558 -2.571 3.482 1.00 0.00 C ATOM 437 CE1 HIS A 31 0.079 -3.006 4.874 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.529 -3.429 3.781 1.00 0.00 N ATOM 0 H HIS A 31 -3.582 1.685 3.678 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.146 1.175 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.849 -0.418 5.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.305 -0.502 3.935 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.238 -2.652 2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.926 -3.478 5.349 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.275 -4.259 3.245 1.00 0.00 H new ATOM 446 N GLN A 32 -1.433 0.692 1.960 1.00 0.00 N ATOM 447 CA GLN A 32 -0.669 0.571 0.725 1.00 0.00 C ATOM 448 C GLN A 32 0.529 1.514 0.731 1.00 0.00 C ATOM 449 O GLN A 32 1.630 1.141 0.325 1.00 0.00 O ATOM 450 CB GLN A 32 -1.560 0.867 -0.482 1.00 0.00 C ATOM 451 CG GLN A 32 -2.365 -0.334 -0.954 1.00 0.00 C ATOM 452 CD GLN A 32 -3.016 -0.106 -2.303 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.386 0.399 -3.233 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.285 -0.479 -2.419 1.00 0.00 N ATOM 0 H GLN A 32 -2.445 0.684 1.832 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.302 -0.453 0.654 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.245 1.676 -0.228 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.938 1.223 -1.304 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.711 -1.204 -1.013 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.135 -0.563 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.770 -0.894 -1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.775 -0.351 -3.304 1.00 0.00 H new ATOM 463 N LYS A 33 0.308 2.740 1.193 1.00 0.00 N ATOM 464 CA LYS A 33 1.369 3.739 1.253 1.00 0.00 C ATOM 465 C LYS A 33 2.602 3.181 1.956 1.00 0.00 C ATOM 466 O LYS A 33 3.733 3.432 1.538 1.00 0.00 O ATOM 467 CB LYS A 33 0.877 4.992 1.980 1.00 0.00 C ATOM 468 CG LYS A 33 0.624 4.775 3.462 1.00 0.00 C ATOM 469 CD LYS A 33 -0.072 5.971 4.090 1.00 0.00 C ATOM 470 CE LYS A 33 0.888 7.135 4.287 1.00 0.00 C ATOM 471 NZ LYS A 33 0.931 8.027 3.095 1.00 0.00 N ATOM 0 H LYS A 33 -0.597 3.066 1.532 1.00 0.00 H new ATOM 0 HA LYS A 33 1.643 4.003 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.614 5.786 1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.044 5.337 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.013 3.883 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.571 4.595 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.901 6.285 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.498 5.682 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.585 7.711 5.161 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.888 6.751 4.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.916 8.136 2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.365 7.610 2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.542 8.959 3.344 1.00 0.00 H new