USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 21 ASN : amide:sc= 1.64 K(o=1.9,f=-7.6!) USER MOD Set 1.2: A 24 THR OG1 : rot -46:sc= 0.237 USER MOD Set 2.1: A 14 ASN : amide:sc= 3.55 K(o=4.8,f=-7.3!) USER MOD Set 2.2: A 16 THR OG1 : rot 99:sc= 1.28 USER MOD Single : A 8 LYS NZ :NH3+ -108:sc= 2.02 (180deg=-1.45!) USER MOD Single : A 10 MET CE :methyl -176:sc= 0 (180deg=-0.00889) USER MOD Single : A 13 SER OG : rot -34:sc= 1.03 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.334 K(o=-0.33,f=-2.4) USER MOD Single : A 25 ASN : amide:sc= 0.736 K(o=0.74,f=-0.098) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.468 K(o=0.47,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.253 -8.568 -3.864 1.00 0.00 N ATOM 73 CA GLY A 5 -6.004 -8.954 -4.526 1.00 0.00 C ATOM 74 C GLY A 5 -4.901 -7.922 -4.288 1.00 0.00 C ATOM 75 O GLY A 5 -3.731 -8.304 -4.269 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.680 -9.926 -4.155 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.177 -9.063 -5.597 1.00 0.00 H new ATOM 79 N TRP A 6 -5.231 -6.636 -4.083 1.00 0.00 N ATOM 80 CA TRP A 6 -4.230 -5.679 -3.619 1.00 0.00 C ATOM 81 C TRP A 6 -3.882 -5.954 -2.144 1.00 0.00 C ATOM 82 O TRP A 6 -4.770 -5.992 -1.293 1.00 0.00 O ATOM 83 CB TRP A 6 -4.773 -4.273 -3.818 1.00 0.00 C ATOM 84 CG TRP A 6 -4.796 -3.799 -5.236 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.864 -3.731 -6.056 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.700 -3.199 -5.969 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.496 -3.139 -7.247 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.166 -2.792 -7.252 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.355 -2.955 -5.657 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.326 -2.190 -8.200 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.507 -2.360 -6.597 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.977 -1.980 -7.867 1.00 0.00 C ATOM 0 H TRP A 6 -6.163 -6.248 -4.229 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.309 -5.782 -4.193 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.787 -4.232 -3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.171 -3.581 -3.229 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.856 -4.086 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.133 -2.979 -8.028 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.971 -3.228 -4.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.708 -1.894 -9.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.471 -2.189 -6.343 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.305 -1.529 -8.582 1.00 0.00 H new ATOM 103 N GLU A 7 -2.589 -6.108 -1.828 1.00 0.00 N ATOM 104 CA GLU A 7 -2.090 -6.490 -0.500 1.00 0.00 C ATOM 105 C GLU A 7 -0.818 -5.690 -0.134 1.00 0.00 C ATOM 106 O GLU A 7 -0.014 -5.351 -1.001 1.00 0.00 O ATOM 107 CB GLU A 7 -1.833 -8.012 -0.518 1.00 0.00 C ATOM 108 CG GLU A 7 -1.979 -8.720 0.837 1.00 0.00 C ATOM 109 CD GLU A 7 -0.880 -8.347 1.831 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.277 -8.788 1.639 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.165 -7.559 2.763 1.00 0.00 O ATOM 0 H GLU A 7 -1.841 -5.967 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.825 -6.254 0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.523 -8.472 -1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.826 -8.189 -0.895 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.949 -8.471 1.267 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.967 -9.799 0.680 1.00 0.00 H new ATOM 118 N LYS A 8 -0.644 -5.379 1.157 1.00 0.00 N ATOM 119 CA LYS A 8 0.432 -4.562 1.739 1.00 0.00 C ATOM 120 C LYS A 8 1.831 -5.119 1.451 1.00 0.00 C ATOM 121 O LYS A 8 2.085 -6.314 1.630 1.00 0.00 O ATOM 122 CB LYS A 8 0.130 -4.406 3.249 1.00 0.00 C ATOM 123 CG LYS A 8 1.288 -4.045 4.197 1.00 0.00 C ATOM 124 CD LYS A 8 2.245 -5.178 4.632 1.00 0.00 C ATOM 125 CE LYS A 8 1.604 -6.501 5.097 1.00 0.00 C ATOM 126 NZ LYS A 8 1.191 -7.385 3.978 1.00 0.00 N ATOM 0 H LYS A 8 -1.293 -5.712 1.870 1.00 0.00 H new ATOM 0 HA LYS A 8 0.449 -3.579 1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.637 -3.639 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.305 -5.343 3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.884 -3.269 3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.859 -3.605 5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.909 -5.399 3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.868 -4.801 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.312 -7.036 5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.733 -6.277 5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.153 -7.393 3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.597 -7.031 3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.533 -8.351 4.154 1.00 0.00 H new ATOM 140 N ARG A 9 2.771 -4.228 1.114 1.00 0.00 N ATOM 141 CA ARG A 9 4.216 -4.475 0.983 1.00 0.00 C ATOM 142 C ARG A 9 5.003 -3.279 1.543 1.00 0.00 C ATOM 143 O ARG A 9 4.425 -2.236 1.844 1.00 0.00 O ATOM 144 CB ARG A 9 4.576 -4.730 -0.497 1.00 0.00 C ATOM 145 CG ARG A 9 3.883 -5.936 -1.152 1.00 0.00 C ATOM 146 CD ARG A 9 4.221 -7.296 -0.518 1.00 0.00 C ATOM 147 NE ARG A 9 3.006 -8.096 -0.278 1.00 0.00 N ATOM 148 CZ ARG A 9 2.581 -9.182 -0.907 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.198 -9.676 -1.955 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.510 -9.801 -0.484 1.00 0.00 N ATOM 0 H ARG A 9 2.531 -3.257 0.913 1.00 0.00 H new ATOM 0 HA ARG A 9 4.485 -5.362 1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.330 -3.837 -1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.655 -4.869 -0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.804 -5.787 -1.105 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.155 -5.965 -2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.897 -7.846 -1.173 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.747 -7.139 0.424 1.00 0.00 H new ATOM 0 HE ARG A 9 2.408 -7.767 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.038 -9.221 -2.314 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.838 -10.515 -2.411 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.004 -9.448 0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.180 -10.637 -0.966 1.00 0.00 H new ATOM 164 N MET A 10 6.322 -3.436 1.696 1.00 0.00 N ATOM 165 CA MET A 10 7.205 -2.412 2.268 1.00 0.00 C ATOM 166 C MET A 10 8.493 -2.244 1.449 1.00 0.00 C ATOM 167 O MET A 10 9.076 -3.215 0.959 1.00 0.00 O ATOM 168 CB MET A 10 7.464 -2.751 3.746 1.00 0.00 C ATOM 169 CG MET A 10 8.506 -1.839 4.407 1.00 0.00 C ATOM 170 SD MET A 10 10.221 -2.433 4.294 1.00 0.00 S ATOM 171 CE MET A 10 10.195 -3.747 5.543 1.00 0.00 C ATOM 0 H MET A 10 6.813 -4.287 1.423 1.00 0.00 H new ATOM 0 HA MET A 10 6.717 -1.439 2.222 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.527 -2.678 4.297 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.798 -3.786 3.821 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.447 -0.852 3.948 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.247 -1.718 5.459 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.195 -4.167 5.650 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.871 -3.334 6.498 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.503 -4.530 5.233 1.00 0.00 H new ATOM 181 N PHE A 11 8.928 -0.992 1.303 1.00 0.00 N ATOM 182 CA PHE A 11 10.132 -0.561 0.600 1.00 0.00 C ATOM 183 C PHE A 11 11.378 -0.760 1.486 1.00 0.00 C ATOM 184 O PHE A 11 11.664 0.027 2.395 1.00 0.00 O ATOM 185 CB PHE A 11 9.930 0.902 0.181 1.00 0.00 C ATOM 186 CG PHE A 11 10.914 1.537 -0.792 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.072 0.878 -1.258 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.659 2.855 -1.219 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.963 1.535 -2.124 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.550 3.512 -2.086 1.00 0.00 C ATOM 191 CZ PHE A 11 12.704 2.852 -2.539 1.00 0.00 C ATOM 0 H PHE A 11 8.415 -0.204 1.698 1.00 0.00 H new ATOM 0 HA PHE A 11 10.301 -1.163 -0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.935 0.984 -0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.929 1.506 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.274 -0.136 -0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.771 3.366 -0.877 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.850 1.026 -2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.347 4.524 -2.404 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.390 3.355 -3.204 1.00 0.00 H new ATOM 201 N ARG A 12 12.116 -1.842 1.210 1.00 0.00 N ATOM 202 CA ARG A 12 13.372 -2.194 1.886 1.00 0.00 C ATOM 203 C ARG A 12 14.358 -1.014 1.898 1.00 0.00 C ATOM 204 O ARG A 12 14.370 -0.177 0.999 1.00 0.00 O ATOM 205 CB ARG A 12 13.991 -3.435 1.207 1.00 0.00 C ATOM 206 CG ARG A 12 13.738 -4.773 1.930 1.00 0.00 C ATOM 207 CD ARG A 12 12.287 -5.096 2.331 1.00 0.00 C ATOM 208 NE ARG A 12 11.293 -4.879 1.265 1.00 0.00 N ATOM 209 CZ ARG A 12 11.155 -5.488 0.096 1.00 0.00 C ATOM 210 NH1 ARG A 12 11.948 -6.455 -0.303 1.00 0.00 N ATOM 211 NH2 ARG A 12 10.184 -5.097 -0.692 1.00 0.00 N ATOM 0 H ARG A 12 11.850 -2.515 0.491 1.00 0.00 H new ATOM 0 HA ARG A 12 13.154 -2.431 2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.598 -3.508 0.193 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.067 -3.284 1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.097 -5.577 1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.349 -4.789 2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.236 -6.137 2.651 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.017 -4.484 3.192 1.00 0.00 H new ATOM 0 HE ARG A 12 10.607 -4.149 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.711 -6.769 0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.801 -6.893 -1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.561 -4.344 -0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.051 -5.545 -1.598 1.00 0.00 H new ATOM 225 N SER A 13 15.189 -0.975 2.942 1.00 0.00 N ATOM 226 CA SER A 13 16.145 0.096 3.255 1.00 0.00 C ATOM 227 C SER A 13 15.537 1.464 3.633 1.00 0.00 C ATOM 228 O SER A 13 16.319 2.384 3.881 1.00 0.00 O ATOM 229 CB SER A 13 17.207 0.234 2.152 1.00 0.00 C ATOM 230 OG SER A 13 18.242 1.072 2.618 1.00 0.00 O ATOM 0 H SER A 13 15.217 -1.728 3.629 1.00 0.00 H new ATOM 0 HA SER A 13 16.621 -0.236 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.605 -0.745 1.887 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.761 0.652 1.249 1.00 0.00 H new ATOM 0 HG SER A 13 17.866 1.761 3.205 1.00 0.00 H new ATOM 236 N ASN A 14 14.205 1.626 3.703 1.00 0.00 N ATOM 237 CA ASN A 14 13.600 2.846 4.269 1.00 0.00 C ATOM 238 C ASN A 14 12.293 2.614 5.051 1.00 0.00 C ATOM 239 O ASN A 14 12.040 3.340 6.009 1.00 0.00 O ATOM 240 CB ASN A 14 13.425 3.905 3.169 1.00 0.00 C ATOM 241 CG ASN A 14 12.504 3.457 2.049 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.289 3.403 2.205 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.064 3.124 0.905 1.00 0.00 N ATOM 0 H ASN A 14 13.530 0.934 3.378 1.00 0.00 H new ATOM 0 HA ASN A 14 14.300 3.212 5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.029 4.818 3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.401 4.151 2.751 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.485 2.813 0.125 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.077 3.177 0.799 1.00 0.00 H new ATOM 250 N GLY A 15 11.488 1.608 4.689 1.00 0.00 N ATOM 251 CA GLY A 15 10.291 1.210 5.437 1.00 0.00 C ATOM 252 C GLY A 15 8.970 1.722 4.856 1.00 0.00 C ATOM 253 O GLY A 15 7.923 1.454 5.442 1.00 0.00 O ATOM 0 H GLY A 15 11.652 1.041 3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.254 0.122 5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.384 1.569 6.462 1.00 0.00 H new ATOM 257 N THR A 16 8.990 2.433 3.721 1.00 0.00 N ATOM 258 CA THR A 16 7.784 2.989 3.087 1.00 0.00 C ATOM 259 C THR A 16 6.800 1.873 2.737 1.00 0.00 C ATOM 260 O THR A 16 7.105 1.019 1.905 1.00 0.00 O ATOM 261 CB THR A 16 8.110 3.793 1.815 1.00 0.00 C ATOM 262 OG1 THR A 16 9.118 4.744 2.063 1.00 0.00 O ATOM 263 CG2 THR A 16 6.881 4.538 1.289 1.00 0.00 C ATOM 0 H THR A 16 9.849 2.641 3.212 1.00 0.00 H new ATOM 0 HA THR A 16 7.335 3.668 3.811 1.00 0.00 H new ATOM 0 HB THR A 16 8.447 3.071 1.072 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.981 4.392 1.760 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.149 5.094 0.391 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.095 3.821 1.051 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.522 5.230 2.050 1.00 0.00 H new ATOM 271 N VAL A 17 5.616 1.878 3.354 1.00 0.00 N ATOM 272 CA VAL A 17 4.563 0.907 3.034 1.00 0.00 C ATOM 273 C VAL A 17 3.828 1.327 1.762 1.00 0.00 C ATOM 274 O VAL A 17 3.558 2.503 1.522 1.00 0.00 O ATOM 275 CB VAL A 17 3.590 0.723 4.218 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.320 -0.069 3.869 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.303 -0.034 5.346 1.00 0.00 C ATOM 0 H VAL A 17 5.360 2.546 4.081 1.00 0.00 H new ATOM 0 HA VAL A 17 5.030 -0.061 2.853 1.00 0.00 H new ATOM 0 HB VAL A 17 3.286 1.728 4.511 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.689 -0.154 4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.773 0.450 3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.596 -1.065 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.619 -0.166 6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.624 -1.010 4.983 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.173 0.536 5.673 1.00 0.00 H new ATOM 287 N TYR A 18 3.496 0.321 0.957 1.00 0.00 N ATOM 288 CA TYR A 18 2.758 0.423 -0.299 1.00 0.00 C ATOM 289 C TYR A 18 1.903 -0.841 -0.489 1.00 0.00 C ATOM 290 O TYR A 18 1.866 -1.694 0.400 1.00 0.00 O ATOM 291 CB TYR A 18 3.751 0.676 -1.447 1.00 0.00 C ATOM 292 CG TYR A 18 4.642 -0.488 -1.840 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.858 -0.710 -1.166 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.278 -1.310 -2.922 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.697 -1.769 -1.565 1.00 0.00 C ATOM 296 CE2 TYR A 18 5.106 -2.378 -3.317 1.00 0.00 C ATOM 297 CZ TYR A 18 6.320 -2.611 -2.634 1.00 0.00 C ATOM 298 OH TYR A 18 7.125 -3.644 -3.001 1.00 0.00 O ATOM 0 H TYR A 18 3.749 -0.642 1.176 1.00 0.00 H new ATOM 0 HA TYR A 18 2.068 1.267 -0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.185 0.984 -2.326 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.389 1.515 -1.168 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.147 -0.070 -0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.357 -1.121 -3.453 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.632 -1.937 -1.051 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.814 -3.016 -4.138 1.00 0.00 H new ATOM 0 HH TYR A 18 6.718 -4.125 -3.752 1.00 0.00 H new ATOM 308 N TYR A 19 1.195 -0.974 -1.614 1.00 0.00 N ATOM 309 CA TYR A 19 0.386 -2.157 -1.917 1.00 0.00 C ATOM 310 C TYR A 19 0.722 -2.751 -3.291 1.00 0.00 C ATOM 311 O TYR A 19 1.164 -2.076 -4.221 1.00 0.00 O ATOM 312 CB TYR A 19 -1.113 -1.830 -1.782 1.00 0.00 C ATOM 313 CG TYR A 19 -1.742 -2.156 -0.432 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.321 -1.518 0.749 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.793 -3.089 -0.361 1.00 0.00 C ATOM 316 CE1 TYR A 19 -1.953 -1.806 1.975 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.457 -3.356 0.849 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.037 -2.705 2.026 1.00 0.00 C ATOM 319 OH TYR A 19 -3.663 -2.941 3.209 1.00 0.00 O ATOM 0 H TYR A 19 1.167 -0.261 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 19 0.632 -2.927 -1.186 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.254 -0.767 -1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.656 -2.373 -2.556 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.511 -0.805 0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.096 -3.612 -1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.604 -1.334 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.281 -4.053 0.876 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.390 -3.584 3.072 1.00 0.00 H new ATOM 329 N PHE A 20 0.473 -4.053 -3.403 1.00 0.00 N ATOM 330 CA PHE A 20 0.836 -4.922 -4.514 1.00 0.00 C ATOM 331 C PHE A 20 -0.346 -5.818 -4.862 1.00 0.00 C ATOM 332 O PHE A 20 -0.879 -6.512 -3.998 1.00 0.00 O ATOM 333 CB PHE A 20 2.037 -5.765 -4.085 1.00 0.00 C ATOM 334 CG PHE A 20 2.473 -6.813 -5.087 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.279 -6.434 -6.176 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.095 -8.164 -4.926 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.724 -7.402 -7.089 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.557 -9.132 -5.835 1.00 0.00 C ATOM 339 CZ PHE A 20 3.372 -8.752 -6.914 1.00 0.00 C ATOM 0 H PHE A 20 -0.021 -4.561 -2.669 1.00 0.00 H new ATOM 0 HA PHE A 20 1.095 -4.335 -5.395 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.878 -5.099 -3.889 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.797 -6.261 -3.144 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.555 -5.398 -6.309 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.453 -8.453 -4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.338 -7.110 -7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.285 -10.169 -5.703 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.729 -9.497 -7.610 1.00 0.00 H new ATOM 349 N ASN A 21 -0.773 -5.794 -6.122 1.00 0.00 N ATOM 350 CA ASN A 21 -1.841 -6.653 -6.596 1.00 0.00 C ATOM 351 C ASN A 21 -1.310 -8.068 -6.845 1.00 0.00 C ATOM 352 O ASN A 21 -0.760 -8.363 -7.906 1.00 0.00 O ATOM 353 CB ASN A 21 -2.490 -6.042 -7.832 1.00 0.00 C ATOM 354 CG ASN A 21 -3.751 -6.808 -8.159 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.686 -7.857 -8.782 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.905 -6.338 -7.737 1.00 0.00 N ATOM 0 H ASN A 21 -0.386 -5.178 -6.837 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.616 -6.735 -5.834 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.723 -4.992 -7.654 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.800 -6.077 -8.675 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.765 -6.851 -7.928 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.939 -5.460 -7.218 1.00 0.00 H new ATOM 363 N HIS A 22 -1.506 -8.957 -5.873 1.00 0.00 N ATOM 364 CA HIS A 22 -0.988 -10.323 -5.911 1.00 0.00 C ATOM 365 C HIS A 22 -1.675 -11.229 -6.958 1.00 0.00 C ATOM 366 O HIS A 22 -1.363 -12.418 -7.029 1.00 0.00 O ATOM 367 CB HIS A 22 -1.017 -10.902 -4.485 1.00 0.00 C ATOM 368 CG HIS A 22 -2.326 -11.543 -4.077 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.850 -12.698 -4.612 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.194 -11.106 -3.113 1.00 0.00 C ATOM 371 CE1 HIS A 22 -4.016 -12.948 -3.991 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.267 -12.004 -3.072 1.00 0.00 N ATOM 0 H HIS A 22 -2.035 -8.746 -5.027 1.00 0.00 H new ATOM 0 HA HIS A 22 0.045 -10.288 -6.258 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.224 -11.644 -4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.787 -10.103 -3.781 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.429 -13.264 -5.349 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.073 -10.228 -2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.659 -13.790 -4.202 1.00 0.00 H new ATOM 380 N ILE A 23 -2.627 -10.693 -7.737 1.00 0.00 N ATOM 381 CA ILE A 23 -3.378 -11.406 -8.777 1.00 0.00 C ATOM 382 C ILE A 23 -2.881 -11.006 -10.184 1.00 0.00 C ATOM 383 O ILE A 23 -2.956 -11.803 -11.114 1.00 0.00 O ATOM 384 CB ILE A 23 -4.897 -11.163 -8.556 1.00 0.00 C ATOM 385 CG1 ILE A 23 -5.317 -11.599 -7.127 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.747 -11.900 -9.603 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.812 -11.462 -6.805 1.00 0.00 C ATOM 0 H ILE A 23 -2.904 -9.715 -7.655 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.206 -12.480 -8.706 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.076 -10.094 -8.669 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.027 -12.640 -6.984 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.752 -11.008 -6.405 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.803 -11.706 -9.416 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.484 -11.546 -10.600 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.557 -12.971 -9.537 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.996 -11.793 -5.783 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.112 -10.419 -6.908 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.391 -12.076 -7.495 1.00 0.00 H new ATOM 399 N THR A 24 -2.337 -9.789 -10.335 1.00 0.00 N ATOM 400 CA THR A 24 -1.857 -9.210 -11.609 1.00 0.00 C ATOM 401 C THR A 24 -0.372 -8.837 -11.630 1.00 0.00 C ATOM 402 O THR A 24 0.167 -8.586 -12.705 1.00 0.00 O ATOM 403 CB THR A 24 -2.626 -7.929 -11.952 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.422 -6.991 -10.926 1.00 0.00 O ATOM 405 CG2 THR A 24 -4.132 -8.124 -12.113 1.00 0.00 C ATOM 0 H THR A 24 -2.213 -9.154 -9.547 1.00 0.00 H new ATOM 0 HA THR A 24 -2.024 -10.008 -12.333 1.00 0.00 H new ATOM 0 HB THR A 24 -2.241 -7.593 -12.915 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.531 -7.429 -10.056 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.599 -7.169 -12.355 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.323 -8.835 -12.917 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.551 -8.507 -11.183 1.00 0.00 H new ATOM 413 N ASN A 25 0.270 -8.748 -10.459 1.00 0.00 N ATOM 414 CA ASN A 25 1.617 -8.213 -10.233 1.00 0.00 C ATOM 415 C ASN A 25 1.707 -6.669 -10.373 1.00 0.00 C ATOM 416 O ASN A 25 2.813 -6.125 -10.415 1.00 0.00 O ATOM 417 CB ASN A 25 2.643 -9.013 -11.071 1.00 0.00 C ATOM 418 CG ASN A 25 4.036 -9.101 -10.464 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.489 -10.156 -10.053 1.00 0.00 O ATOM 420 ND2 ASN A 25 4.755 -8.004 -10.389 1.00 0.00 N ATOM 0 H ASN A 25 -0.163 -9.067 -9.592 1.00 0.00 H new ATOM 0 HA ASN A 25 1.880 -8.363 -9.186 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.262 -10.024 -11.217 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.720 -8.556 -12.057 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.692 -8.035 -9.987 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.376 -7.122 -10.733 1.00 0.00 H new ATOM 427 N ALA A 26 0.578 -5.941 -10.436 1.00 0.00 N ATOM 428 CA ALA A 26 0.599 -4.474 -10.357 1.00 0.00 C ATOM 429 C ALA A 26 1.049 -3.962 -8.966 1.00 0.00 C ATOM 430 O ALA A 26 0.988 -4.690 -7.974 1.00 0.00 O ATOM 431 CB ALA A 26 -0.784 -3.934 -10.741 1.00 0.00 C ATOM 0 H ALA A 26 -0.353 -6.343 -10.541 1.00 0.00 H new ATOM 0 HA ALA A 26 1.341 -4.099 -11.062 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.778 -2.845 -10.685 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.026 -4.244 -11.758 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.532 -4.328 -10.054 1.00 0.00 H new ATOM 437 N SER A 27 1.460 -2.689 -8.875 1.00 0.00 N ATOM 438 CA SER A 27 1.961 -2.059 -7.642 1.00 0.00 C ATOM 439 C SER A 27 1.481 -0.605 -7.538 1.00 0.00 C ATOM 440 O SER A 27 1.370 0.074 -8.559 1.00 0.00 O ATOM 441 CB SER A 27 3.490 -2.133 -7.631 1.00 0.00 C ATOM 442 OG SER A 27 3.985 -1.803 -6.351 1.00 0.00 O ATOM 0 H SER A 27 1.454 -2.054 -9.673 1.00 0.00 H new ATOM 0 HA SER A 27 1.569 -2.594 -6.777 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.815 -3.136 -7.907 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.900 -1.450 -8.375 1.00 0.00 H new ATOM 0 HG SER A 27 4.964 -1.855 -6.355 1.00 0.00 H new ATOM 448 N GLN A 28 1.173 -0.135 -6.321 1.00 0.00 N ATOM 449 CA GLN A 28 0.536 1.163 -6.070 1.00 0.00 C ATOM 450 C GLN A 28 0.846 1.649 -4.642 1.00 0.00 C ATOM 451 O GLN A 28 1.035 0.849 -3.729 1.00 0.00 O ATOM 452 CB GLN A 28 -0.980 0.984 -6.318 1.00 0.00 C ATOM 453 CG GLN A 28 -1.893 2.202 -6.129 1.00 0.00 C ATOM 454 CD GLN A 28 -1.395 3.461 -6.831 1.00 0.00 C ATOM 455 OE1 GLN A 28 -0.727 4.289 -6.230 1.00 0.00 O ATOM 456 NE2 GLN A 28 -1.681 3.642 -8.106 1.00 0.00 N ATOM 0 H GLN A 28 1.364 -0.658 -5.467 1.00 0.00 H new ATOM 0 HA GLN A 28 0.923 1.932 -6.739 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.110 0.625 -7.339 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.335 0.195 -5.655 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.888 1.959 -6.502 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.993 2.407 -5.063 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.239 2.950 -8.607 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.344 4.474 -8.591 1.00 0.00 H new ATOM 465 N PHE A 29 0.890 2.968 -4.436 1.00 0.00 N ATOM 466 CA PHE A 29 1.116 3.597 -3.129 1.00 0.00 C ATOM 467 C PHE A 29 -0.187 3.864 -2.359 1.00 0.00 C ATOM 468 O PHE A 29 -0.151 4.045 -1.138 1.00 0.00 O ATOM 469 CB PHE A 29 1.962 4.859 -3.315 1.00 0.00 C ATOM 470 CG PHE A 29 3.283 4.584 -4.013 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.236 3.736 -3.412 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.541 5.125 -5.288 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.439 3.438 -4.074 1.00 0.00 C ATOM 474 CE2 PHE A 29 4.746 4.828 -5.950 1.00 0.00 C ATOM 475 CZ PHE A 29 5.695 3.986 -5.344 1.00 0.00 C ATOM 0 H PHE A 29 0.767 3.645 -5.189 1.00 0.00 H new ATOM 0 HA PHE A 29 1.668 2.897 -2.501 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.396 5.589 -3.894 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.157 5.307 -2.341 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.040 3.313 -2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.812 5.769 -5.758 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.166 2.789 -3.608 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.943 5.248 -6.926 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.620 3.760 -5.853 1.00 0.00 H new ATOM 485 N GLU A 30 -1.333 3.903 -3.054 1.00 0.00 N ATOM 486 CA GLU A 30 -2.644 3.926 -2.404 1.00 0.00 C ATOM 487 C GLU A 30 -3.060 2.519 -1.960 1.00 0.00 C ATOM 488 O GLU A 30 -2.996 1.564 -2.731 1.00 0.00 O ATOM 489 CB GLU A 30 -3.696 4.620 -3.278 1.00 0.00 C ATOM 490 CG GLU A 30 -5.037 4.866 -2.561 1.00 0.00 C ATOM 491 CD GLU A 30 -4.867 5.537 -1.187 1.00 0.00 C ATOM 492 OE1 GLU A 30 -4.029 6.450 -1.031 1.00 0.00 O ATOM 493 OE2 GLU A 30 -5.445 5.018 -0.205 1.00 0.00 O ATOM 0 H GLU A 30 -1.374 3.919 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.567 4.528 -1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.297 5.575 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.875 4.013 -4.165 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.670 5.492 -3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.555 3.915 -2.434 1.00 0.00 H new ATOM 500 N ARG A 31 -3.465 2.417 -0.689 1.00 0.00 N ATOM 501 CA ARG A 31 -3.748 1.169 0.039 1.00 0.00 C ATOM 502 C ARG A 31 -5.228 0.759 -0.110 1.00 0.00 C ATOM 503 O ARG A 31 -6.059 1.352 0.588 1.00 0.00 O ATOM 504 CB ARG A 31 -3.369 1.382 1.524 1.00 0.00 C ATOM 505 CG ARG A 31 -1.862 1.624 1.783 1.00 0.00 C ATOM 506 CD ARG A 31 -1.510 2.910 2.549 1.00 0.00 C ATOM 507 NE ARG A 31 -1.306 4.060 1.653 1.00 0.00 N ATOM 508 CZ ARG A 31 -2.203 4.936 1.225 1.00 0.00 C ATOM 509 NH1 ARG A 31 -3.457 4.890 1.602 1.00 0.00 N ATOM 510 NH2 ARG A 31 -1.856 5.822 0.332 1.00 0.00 N ATOM 0 H ARG A 31 -3.613 3.243 -0.109 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.157 0.354 -0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.930 2.233 1.909 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.685 0.508 2.094 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.468 0.774 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.347 1.644 0.823 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.309 3.140 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.606 2.745 3.135 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.352 4.200 1.319 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.770 4.163 2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.120 5.581 1.252 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.902 5.835 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.539 6.501 -0.005 1.00 0.00 H new