USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.125 F(o=-12,f=-10) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -10.1! C(o=-10!,f=-14!) USER MOD Set 2.1: A 27 ASN :FLIP amide:sc= -2.85 F(o=-5.4,f=-2.9) USER MOD Set 2.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -141:sc= -2.34! USER MOD Single : A 10 THR OG1 : rot -170:sc= -1.4 USER MOD Single : A 13 MET CE :methyl -163:sc= -2.03 (180deg=-3!) USER MOD Single : A 17 ASN : amide:sc= -1.37 K(o=-1.4,f=-3.4) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -158:sc=-0.00866 (180deg=-0.461) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -175:sc= -4.22! (180deg=-4.47!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -133:sc= -1.14 (180deg=-3.66!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -152:sc= -0.18 (180deg=-0.819) USER MOD Single : A 58 LYS NZ :NH3+ 146:sc= 0.259 (180deg=-0.00202) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -6.059 -6.114 14.406 1.00 0.00 N ATOM 108 CA ALA A 8 -6.044 -4.914 13.582 1.00 0.00 C ATOM 109 C ALA A 8 -4.739 -4.712 12.821 1.00 0.00 C ATOM 110 O ALA A 8 -3.799 -5.501 12.929 1.00 0.00 O ATOM 111 CB ALA A 8 -6.346 -3.710 14.437 1.00 0.00 C ATOM 0 HA ALA A 8 -6.816 -5.042 12.824 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.334 -2.812 13.819 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.330 -3.824 14.892 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.592 -3.621 15.220 1.00 0.00 H new ATOM 117 N THR A 9 -4.724 -3.648 12.023 1.00 0.00 N ATOM 118 CA THR A 9 -3.585 -3.297 11.184 1.00 0.00 C ATOM 119 C THR A 9 -2.891 -2.032 11.652 1.00 0.00 C ATOM 120 O THR A 9 -3.549 -1.053 11.965 1.00 0.00 O ATOM 121 CB THR A 9 -4.083 -3.033 9.770 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.362 -2.420 9.807 1.00 0.00 O ATOM 123 CG2 THR A 9 -4.196 -4.265 8.931 1.00 0.00 C ATOM 0 H THR A 9 -5.508 -3.001 11.941 1.00 0.00 H new ATOM 0 HA THR A 9 -2.880 -4.127 11.232 1.00 0.00 H new ATOM 0 HB THR A 9 -3.335 -2.382 9.317 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.920 -2.783 9.088 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.557 -3.997 7.938 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.218 -4.739 8.846 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.896 -4.959 9.396 1.00 0.00 H new ATOM 131 N THR A 10 -1.563 -2.039 11.661 1.00 0.00 N ATOM 132 CA THR A 10 -0.807 -0.861 12.044 1.00 0.00 C ATOM 133 C THR A 10 -1.123 0.249 11.072 1.00 0.00 C ATOM 134 O THR A 10 -1.450 -0.013 9.914 1.00 0.00 O ATOM 135 CB THR A 10 0.695 -1.160 12.040 1.00 0.00 C ATOM 136 OG1 THR A 10 0.977 -2.305 11.254 1.00 0.00 O ATOM 137 CG2 THR A 10 1.260 -1.404 13.422 1.00 0.00 C ATOM 0 H THR A 10 -0.993 -2.846 11.408 1.00 0.00 H new ATOM 0 HA THR A 10 -1.085 -0.560 13.054 1.00 0.00 H new ATOM 0 HB THR A 10 1.165 -0.269 11.624 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.910 -2.573 11.389 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.328 -1.610 13.347 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.103 -0.520 14.040 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.757 -2.258 13.875 1.00 0.00 H new ATOM 145 N ALA A 11 -1.017 1.484 11.530 1.00 0.00 N ATOM 146 CA ALA A 11 -1.280 2.623 10.674 1.00 0.00 C ATOM 147 C ALA A 11 -0.634 2.384 9.321 1.00 0.00 C ATOM 148 O ALA A 11 -1.218 2.654 8.272 1.00 0.00 O ATOM 149 CB ALA A 11 -0.741 3.889 11.312 1.00 0.00 C ATOM 0 H ALA A 11 -0.752 1.721 12.486 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.355 2.745 10.540 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.944 4.739 10.661 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.226 4.046 12.275 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.335 3.793 11.459 1.00 0.00 H new ATOM 155 N PHE A 12 0.595 1.885 9.373 1.00 0.00 N ATOM 156 CA PHE A 12 1.382 1.606 8.177 1.00 0.00 C ATOM 157 C PHE A 12 0.855 0.409 7.395 1.00 0.00 C ATOM 158 O PHE A 12 0.925 0.380 6.169 1.00 0.00 O ATOM 159 CB PHE A 12 2.821 1.320 8.589 1.00 0.00 C ATOM 160 CG PHE A 12 3.811 1.457 7.468 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.889 0.492 6.477 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.669 2.545 7.408 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.803 0.607 5.447 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.583 2.667 6.379 1.00 0.00 C ATOM 165 CZ PHE A 12 5.651 1.695 5.398 1.00 0.00 C ATOM 0 H PHE A 12 1.075 1.662 10.245 1.00 0.00 H new ATOM 0 HA PHE A 12 1.316 2.481 7.531 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.101 2.000 9.394 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.880 0.309 8.992 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.227 -0.361 6.510 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.622 3.305 8.174 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.854 -0.153 4.682 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.244 3.521 6.341 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.367 1.787 4.594 1.00 0.00 H new ATOM 175 N MET A 13 0.361 -0.590 8.102 1.00 0.00 N ATOM 176 CA MET A 13 -0.134 -1.781 7.452 1.00 0.00 C ATOM 177 C MET A 13 -1.459 -1.491 6.797 1.00 0.00 C ATOM 178 O MET A 13 -1.616 -1.669 5.592 1.00 0.00 O ATOM 179 CB MET A 13 -0.277 -2.927 8.456 1.00 0.00 C ATOM 180 CG MET A 13 1.031 -3.647 8.755 1.00 0.00 C ATOM 181 SD MET A 13 1.845 -4.285 7.276 1.00 0.00 S ATOM 182 CE MET A 13 0.438 -4.666 6.233 1.00 0.00 C ATOM 0 H MET A 13 0.293 -0.598 9.120 1.00 0.00 H new ATOM 0 HA MET A 13 0.582 -2.086 6.689 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.686 -2.534 9.387 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.998 -3.648 8.071 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.707 -2.962 9.267 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.836 -4.473 9.439 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.751 -5.333 5.430 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.335 -5.152 6.828 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.042 -3.745 5.806 1.00 0.00 H new ATOM 192 N LEU A 14 -2.422 -1.064 7.596 1.00 0.00 N ATOM 193 CA LEU A 14 -3.743 -0.780 7.088 1.00 0.00 C ATOM 194 C LEU A 14 -3.706 0.178 5.905 1.00 0.00 C ATOM 195 O LEU A 14 -4.534 0.076 4.998 1.00 0.00 O ATOM 196 CB LEU A 14 -4.661 -0.335 8.251 1.00 0.00 C ATOM 197 CG LEU A 14 -5.053 1.146 8.434 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.432 1.680 9.693 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.683 2.047 7.291 1.00 0.00 C ATOM 0 H LEU A 14 -2.309 -0.908 8.598 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.180 -1.689 6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.588 -0.901 8.160 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.181 -0.655 9.176 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.142 1.151 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.710 2.726 9.820 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.788 1.103 10.547 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.347 1.598 9.627 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.000 3.066 7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.603 2.026 7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.178 1.704 6.382 1.00 0.00 H new ATOM 211 N TRP A 15 -2.741 1.092 5.893 1.00 0.00 N ATOM 212 CA TRP A 15 -2.626 2.029 4.787 1.00 0.00 C ATOM 213 C TRP A 15 -1.897 1.356 3.653 1.00 0.00 C ATOM 214 O TRP A 15 -2.316 1.420 2.499 1.00 0.00 O ATOM 215 CB TRP A 15 -1.880 3.303 5.187 1.00 0.00 C ATOM 216 CG TRP A 15 -1.062 3.870 4.061 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.446 4.820 3.159 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.275 3.499 3.705 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.429 5.061 2.265 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.639 4.261 2.578 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.203 2.597 4.230 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.894 4.133 1.976 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.437 2.487 3.621 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.759 3.246 2.518 1.00 0.00 C ATOM 0 H TRP A 15 -2.039 1.202 6.625 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.632 2.320 4.483 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.599 4.051 5.522 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.227 3.087 6.033 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.408 5.311 3.149 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.464 5.727 1.494 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.960 1.998 5.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.163 4.720 1.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.163 1.793 4.017 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.735 3.129 2.071 1.00 0.00 H new ATOM 235 N LEU A 16 -0.815 0.676 4.000 1.00 0.00 N ATOM 236 CA LEU A 16 -0.053 -0.040 3.007 1.00 0.00 C ATOM 237 C LEU A 16 -0.893 -1.153 2.439 1.00 0.00 C ATOM 238 O LEU A 16 -0.564 -1.711 1.424 1.00 0.00 O ATOM 239 CB LEU A 16 1.223 -0.645 3.568 1.00 0.00 C ATOM 240 CG LEU A 16 2.004 -1.451 2.533 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.570 -0.518 1.485 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.109 -2.260 3.192 1.00 0.00 C ATOM 0 H LEU A 16 -0.454 0.609 4.951 1.00 0.00 H new ATOM 0 HA LEU A 16 0.225 0.683 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.858 0.152 3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.973 -1.290 4.410 1.00 0.00 H new ATOM 0 HG LEU A 16 1.326 -2.155 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.127 -1.095 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.755 0.012 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.236 0.202 1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.649 -2.825 2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.798 -1.587 3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.673 -2.950 3.915 1.00 0.00 H new ATOM 254 N ASN A 17 -1.975 -1.473 3.107 1.00 0.00 N ATOM 255 CA ASN A 17 -2.861 -2.522 2.668 1.00 0.00 C ATOM 256 C ASN A 17 -3.671 -2.044 1.470 1.00 0.00 C ATOM 257 O ASN A 17 -3.657 -2.636 0.362 1.00 0.00 O ATOM 258 CB ASN A 17 -3.802 -2.854 3.839 1.00 0.00 C ATOM 259 CG ASN A 17 -3.796 -4.319 4.213 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.568 -5.190 3.374 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.048 -4.594 5.487 1.00 0.00 N ATOM 0 H ASN A 17 -2.265 -1.013 3.970 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.296 -3.405 2.370 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.512 -2.263 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.817 -2.557 3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.058 -5.562 5.807 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.231 -3.837 6.146 1.00 0.00 H new ATOM 268 N ASP A 18 -4.281 -0.893 1.689 1.00 0.00 N ATOM 269 CA ASP A 18 -5.064 -0.236 0.677 1.00 0.00 C ATOM 270 C ASP A 18 -4.167 0.351 -0.384 1.00 0.00 C ATOM 271 O ASP A 18 -4.585 0.534 -1.526 1.00 0.00 O ATOM 272 CB ASP A 18 -5.934 0.858 1.297 1.00 0.00 C ATOM 273 CG ASP A 18 -7.143 1.188 0.443 1.00 0.00 C ATOM 274 OD1 ASP A 18 -6.956 1.532 -0.743 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.276 1.102 0.961 1.00 0.00 O ATOM 0 H ASP A 18 -4.243 -0.393 2.577 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.716 -0.977 0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.266 0.538 2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.336 1.758 1.438 1.00 0.00 H new ATOM 280 N THR A 19 -2.928 0.651 -0.015 1.00 0.00 N ATOM 281 CA THR A 19 -1.984 1.217 -0.940 1.00 0.00 C ATOM 282 C THR A 19 -1.004 0.167 -1.420 1.00 0.00 C ATOM 283 O THR A 19 -0.437 0.313 -2.486 1.00 0.00 O ATOM 284 CB THR A 19 -1.251 2.363 -0.260 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.577 3.602 -0.862 1.00 0.00 O ATOM 286 CG2 THR A 19 0.257 2.230 -0.256 1.00 0.00 C ATOM 0 H THR A 19 -2.562 0.507 0.926 1.00 0.00 H new ATOM 0 HA THR A 19 -2.517 1.593 -1.813 1.00 0.00 H new ATOM 0 HB THR A 19 -1.589 2.323 0.775 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.095 4.324 -0.407 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.697 3.090 0.249 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.540 1.318 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.621 2.186 -1.282 1.00 0.00 H new ATOM 294 N ARG A 20 -0.816 -0.905 -0.644 1.00 0.00 N ATOM 295 CA ARG A 20 0.094 -1.970 -1.057 1.00 0.00 C ATOM 296 C ARG A 20 -0.324 -2.398 -2.422 1.00 0.00 C ATOM 297 O ARG A 20 0.493 -2.700 -3.291 1.00 0.00 O ATOM 298 CB ARG A 20 0.049 -3.178 -0.104 1.00 0.00 C ATOM 299 CG ARG A 20 0.069 -4.521 -0.808 1.00 0.00 C ATOM 300 CD ARG A 20 0.557 -5.629 0.111 1.00 0.00 C ATOM 301 NE ARG A 20 -0.463 -6.028 1.079 1.00 0.00 N ATOM 302 CZ ARG A 20 -1.584 -6.668 0.753 1.00 0.00 C ATOM 303 NH1 ARG A 20 -1.833 -6.984 -0.512 1.00 0.00 N ATOM 304 NH2 ARG A 20 -2.459 -6.994 1.695 1.00 0.00 N ATOM 0 H ARG A 20 -1.273 -1.055 0.256 1.00 0.00 H new ATOM 0 HA ARG A 20 1.117 -1.594 -1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.899 -3.123 0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.852 -3.113 0.506 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.933 -4.759 -1.166 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.715 -4.463 -1.684 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.848 -6.493 -0.486 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.448 -5.294 0.641 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.307 -5.803 2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.164 -6.736 -1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.694 -7.474 -0.755 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.273 -6.754 2.669 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.318 -7.484 1.446 1.00 0.00 H new ATOM 318 N GLU A 21 -1.623 -2.367 -2.605 1.00 0.00 N ATOM 319 CA GLU A 21 -2.175 -2.708 -3.904 1.00 0.00 C ATOM 320 C GLU A 21 -1.739 -1.634 -4.910 1.00 0.00 C ATOM 321 O GLU A 21 -1.441 -1.915 -6.076 1.00 0.00 O ATOM 322 CB GLU A 21 -3.706 -2.810 -3.820 1.00 0.00 C ATOM 323 CG GLU A 21 -4.448 -2.146 -4.971 1.00 0.00 C ATOM 324 CD GLU A 21 -5.867 -2.660 -5.124 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.045 -3.744 -5.719 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.800 -1.978 -4.650 1.00 0.00 O ATOM 0 H GLU A 21 -2.308 -2.116 -1.892 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.804 -3.679 -4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.986 -3.863 -3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.036 -2.360 -2.884 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.471 -1.068 -4.810 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.901 -2.318 -5.898 1.00 0.00 H new ATOM 333 N SER A 22 -1.741 -0.397 -4.427 1.00 0.00 N ATOM 334 CA SER A 22 -1.395 0.762 -5.243 1.00 0.00 C ATOM 335 C SER A 22 0.098 0.824 -5.558 1.00 0.00 C ATOM 336 O SER A 22 0.521 1.494 -6.499 1.00 0.00 O ATOM 337 CB SER A 22 -1.829 2.050 -4.542 1.00 0.00 C ATOM 338 OG SER A 22 -2.140 3.064 -5.482 1.00 0.00 O ATOM 0 H SER A 22 -1.981 -0.169 -3.462 1.00 0.00 H new ATOM 0 HA SER A 22 -1.927 0.659 -6.189 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.699 1.851 -3.916 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.033 2.394 -3.882 1.00 0.00 H new ATOM 0 HG SER A 22 -2.416 3.876 -5.008 1.00 0.00 H new ATOM 344 N ILE A 23 0.883 0.140 -4.748 1.00 0.00 N ATOM 345 CA ILE A 23 2.325 0.126 -4.904 1.00 0.00 C ATOM 346 C ILE A 23 2.757 -0.872 -5.954 1.00 0.00 C ATOM 347 O ILE A 23 3.615 -0.575 -6.786 1.00 0.00 O ATOM 348 CB ILE A 23 3.019 -0.215 -3.584 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.293 0.471 -2.428 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.483 0.189 -3.652 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.161 0.798 -1.230 1.00 0.00 C ATOM 0 H ILE A 23 0.541 -0.419 -3.967 1.00 0.00 H new ATOM 0 HA ILE A 23 2.617 1.127 -5.220 1.00 0.00 H new ATOM 0 HB ILE A 23 2.980 -1.290 -3.411 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.846 1.394 -2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.475 -0.171 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.972 -0.056 -2.709 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.971 -0.348 -4.465 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.556 1.262 -3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.556 1.282 -0.464 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.588 -0.121 -0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.965 1.468 -1.535 1.00 0.00 H new ATOM 363 N LYS A 24 2.166 -2.057 -5.920 1.00 0.00 N ATOM 364 CA LYS A 24 2.518 -3.072 -6.887 1.00 0.00 C ATOM 365 C LYS A 24 2.080 -2.637 -8.280 1.00 0.00 C ATOM 366 O LYS A 24 2.719 -2.976 -9.275 1.00 0.00 O ATOM 367 CB LYS A 24 1.917 -4.426 -6.521 1.00 0.00 C ATOM 368 CG LYS A 24 2.926 -5.562 -6.587 1.00 0.00 C ATOM 369 CD LYS A 24 3.592 -5.799 -5.240 1.00 0.00 C ATOM 370 CE LYS A 24 3.263 -7.183 -4.697 1.00 0.00 C ATOM 371 NZ LYS A 24 1.956 -7.206 -3.981 1.00 0.00 N ATOM 0 H LYS A 24 1.453 -2.332 -5.244 1.00 0.00 H new ATOM 0 HA LYS A 24 3.602 -3.190 -6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.503 -4.373 -5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.089 -4.644 -7.195 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.426 -6.475 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.686 -5.331 -7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.672 -5.693 -5.342 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.263 -5.040 -4.530 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.239 -7.898 -5.519 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.054 -7.504 -4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.933 -8.014 -3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.838 -6.323 -3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.184 -7.297 -4.671 1.00 0.00 H new ATOM 385 N ARG A 25 1.008 -1.850 -8.344 1.00 0.00 N ATOM 386 CA ARG A 25 0.527 -1.338 -9.622 1.00 0.00 C ATOM 387 C ARG A 25 1.507 -0.279 -10.115 1.00 0.00 C ATOM 388 O ARG A 25 1.857 -0.220 -11.294 1.00 0.00 O ATOM 389 CB ARG A 25 -0.873 -0.739 -9.475 1.00 0.00 C ATOM 390 CG ARG A 25 -1.936 -1.762 -9.106 1.00 0.00 C ATOM 391 CD ARG A 25 -3.142 -1.103 -8.457 1.00 0.00 C ATOM 392 NE ARG A 25 -3.596 0.066 -9.207 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.571 0.875 -8.799 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.195 0.647 -7.649 1.00 0.00 N ATOM 395 NH2 ARG A 25 -4.923 1.916 -9.541 1.00 0.00 N ATOM 0 H ARG A 25 0.462 -1.556 -7.534 1.00 0.00 H new ATOM 0 HA ARG A 25 0.463 -2.154 -10.342 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.848 0.039 -8.712 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.153 -0.257 -10.412 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.251 -2.299 -10.000 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.512 -2.499 -8.424 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.955 -1.826 -8.385 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.889 -0.805 -7.440 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.139 0.274 -10.095 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.928 -0.151 -7.073 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.941 1.270 -7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.447 2.097 -10.425 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.670 2.536 -9.228 1.00 0.00 H new ATOM 409 N GLU A 26 1.961 0.535 -9.169 1.00 0.00 N ATOM 410 CA GLU A 26 2.929 1.585 -9.442 1.00 0.00 C ATOM 411 C GLU A 26 4.255 0.957 -9.848 1.00 0.00 C ATOM 412 O GLU A 26 5.132 1.621 -10.400 1.00 0.00 O ATOM 413 CB GLU A 26 3.120 2.475 -8.212 1.00 0.00 C ATOM 414 CG GLU A 26 1.963 3.430 -7.966 1.00 0.00 C ATOM 415 CD GLU A 26 1.934 3.956 -6.545 1.00 0.00 C ATOM 416 OE1 GLU A 26 2.546 3.318 -5.663 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.298 5.007 -6.314 1.00 0.00 O ATOM 0 H GLU A 26 1.668 0.484 -8.193 1.00 0.00 H new ATOM 0 HA GLU A 26 2.558 2.207 -10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.252 1.843 -7.334 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.037 3.052 -8.330 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.035 4.269 -8.659 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.024 2.920 -8.180 1.00 0.00 H new ATOM 424 N ASN A 27 4.379 -0.343 -9.581 1.00 0.00 N ATOM 425 CA ASN A 27 5.570 -1.090 -9.925 1.00 0.00 C ATOM 426 C ASN A 27 5.238 -2.573 -10.057 1.00 0.00 C ATOM 427 O ASN A 27 5.464 -3.355 -9.134 1.00 0.00 O ATOM 428 CB ASN A 27 6.661 -0.872 -8.878 1.00 0.00 C ATOM 429 CG ASN A 27 7.031 0.590 -8.723 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.288 1.303 -7.885 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 7.975 1.073 -9.349 1.00 0.00 N flip ATOM 0 H ASN A 27 3.656 -0.898 -9.122 1.00 0.00 H new ATOM 0 HA ASN A 27 5.944 -0.731 -10.884 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.322 -1.262 -7.918 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.548 -1.441 -9.158 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.519 0.488 -9.983 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.213 2.058 -9.234 1.00 0.00 H new ATOM 438 N PRO A 28 4.674 -2.976 -11.212 1.00 0.00 N ATOM 439 CA PRO A 28 4.285 -4.371 -11.467 1.00 0.00 C ATOM 440 C PRO A 28 5.480 -5.303 -11.647 1.00 0.00 C ATOM 441 O PRO A 28 5.545 -6.065 -12.612 1.00 0.00 O ATOM 442 CB PRO A 28 3.477 -4.282 -12.763 1.00 0.00 C ATOM 443 CG PRO A 28 3.997 -3.067 -13.449 1.00 0.00 C ATOM 444 CD PRO A 28 4.356 -2.099 -12.355 1.00 0.00 C ATOM 0 HA PRO A 28 3.733 -4.792 -10.626 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.613 -5.172 -13.377 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.410 -4.196 -12.559 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.867 -3.306 -14.061 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.246 -2.643 -14.115 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.207 -1.477 -12.633 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.530 -1.426 -12.127 1.00 0.00 H new ATOM 452 N GLY A 29 6.420 -5.241 -10.713 1.00 0.00 N ATOM 453 CA GLY A 29 7.595 -6.087 -10.785 1.00 0.00 C ATOM 454 C GLY A 29 8.431 -6.039 -9.517 1.00 0.00 C ATOM 455 O GLY A 29 9.566 -6.517 -9.502 1.00 0.00 O ATOM 0 H GLY A 29 6.389 -4.619 -9.905 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.286 -7.115 -10.973 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.208 -5.779 -11.632 1.00 0.00 H new ATOM 459 N ILE A 30 7.878 -5.459 -8.453 1.00 0.00 N ATOM 460 CA ILE A 30 8.589 -5.355 -7.198 1.00 0.00 C ATOM 461 C ILE A 30 8.458 -6.639 -6.382 1.00 0.00 C ATOM 462 O ILE A 30 8.338 -7.734 -6.932 1.00 0.00 O ATOM 463 CB ILE A 30 8.091 -4.137 -6.376 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.714 -4.398 -5.740 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.034 -2.901 -7.253 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.130 -3.185 -5.040 1.00 0.00 C ATOM 0 H ILE A 30 6.941 -5.057 -8.444 1.00 0.00 H new ATOM 0 HA ILE A 30 9.644 -5.205 -7.429 1.00 0.00 H new ATOM 0 HB ILE A 30 8.803 -3.974 -5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.022 -4.729 -6.514 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.803 -5.214 -5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.683 -2.053 -6.665 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.029 -2.685 -7.643 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.349 -3.075 -8.083 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.160 -3.442 -4.616 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.802 -2.866 -4.243 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.009 -2.374 -5.758 1.00 0.00 H new ATOM 478 N LYS A 31 8.483 -6.486 -5.072 1.00 0.00 N ATOM 479 CA LYS A 31 8.372 -7.579 -4.147 1.00 0.00 C ATOM 480 C LYS A 31 7.723 -7.090 -2.877 1.00 0.00 C ATOM 481 O LYS A 31 7.829 -5.923 -2.509 1.00 0.00 O ATOM 482 CB LYS A 31 9.754 -8.167 -3.843 1.00 0.00 C ATOM 483 CG LYS A 31 9.992 -9.525 -4.483 1.00 0.00 C ATOM 484 CD LYS A 31 10.099 -10.624 -3.439 1.00 0.00 C ATOM 485 CE LYS A 31 8.767 -11.326 -3.229 1.00 0.00 C ATOM 486 NZ LYS A 31 8.660 -12.570 -4.041 1.00 0.00 N ATOM 0 H LYS A 31 8.583 -5.577 -4.620 1.00 0.00 H new ATOM 0 HA LYS A 31 7.759 -8.363 -4.590 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.519 -7.472 -4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.871 -8.258 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.176 -9.752 -5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.907 -9.494 -5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.849 -11.351 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.440 -10.198 -2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.648 -11.570 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.954 -10.649 -3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.738 -13.018 -3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.748 -12.334 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.420 -13.227 -3.771 1.00 0.00 H new ATOM 500 N VAL A 32 7.069 -8.007 -2.219 1.00 0.00 N ATOM 501 CA VAL A 32 6.392 -7.763 -0.962 1.00 0.00 C ATOM 502 C VAL A 32 7.156 -6.775 -0.074 1.00 0.00 C ATOM 503 O VAL A 32 6.565 -6.018 0.696 1.00 0.00 O ATOM 504 CB VAL A 32 6.250 -9.105 -0.218 1.00 0.00 C ATOM 505 CG1 VAL A 32 6.952 -10.219 -0.982 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.799 -9.021 1.191 1.00 0.00 C ATOM 0 H VAL A 32 6.986 -8.970 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 32 5.418 -7.323 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 32 5.186 -9.331 -0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.840 -11.158 -0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.508 -10.316 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.011 -9.981 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.682 -9.985 1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.856 -8.758 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.255 -8.259 1.749 1.00 0.00 H new ATOM 516 N THR A 33 8.473 -6.830 -0.175 1.00 0.00 N ATOM 517 CA THR A 33 9.358 -5.984 0.631 1.00 0.00 C ATOM 518 C THR A 33 9.514 -4.574 0.059 1.00 0.00 C ATOM 519 O THR A 33 9.764 -3.617 0.800 1.00 0.00 O ATOM 520 CB THR A 33 10.738 -6.640 0.760 1.00 0.00 C ATOM 521 OG1 THR A 33 11.581 -6.257 -0.312 1.00 0.00 O ATOM 522 CG2 THR A 33 10.688 -8.155 0.778 1.00 0.00 C ATOM 0 H THR A 33 8.964 -7.457 -0.813 1.00 0.00 H new ATOM 0 HA THR A 33 8.893 -5.887 1.612 1.00 0.00 H new ATOM 0 HB THR A 33 11.128 -6.292 1.717 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.456 -6.685 -0.209 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.699 -8.551 0.871 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.088 -8.489 1.624 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.241 -8.515 -0.149 1.00 0.00 H new ATOM 530 N GLU A 34 9.343 -4.432 -1.248 1.00 0.00 N ATOM 531 CA GLU A 34 9.453 -3.126 -1.882 1.00 0.00 C ATOM 532 C GLU A 34 8.204 -2.309 -1.601 1.00 0.00 C ATOM 533 O GLU A 34 8.259 -1.092 -1.491 1.00 0.00 O ATOM 534 CB GLU A 34 9.665 -3.283 -3.391 1.00 0.00 C ATOM 535 CG GLU A 34 9.287 -2.054 -4.210 1.00 0.00 C ATOM 536 CD GLU A 34 10.367 -1.656 -5.198 1.00 0.00 C ATOM 537 OE1 GLU A 34 11.015 -2.561 -5.764 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.564 -0.439 -5.404 1.00 0.00 O ATOM 0 H GLU A 34 9.129 -5.199 -1.886 1.00 0.00 H new ATOM 0 HA GLU A 34 10.315 -2.602 -1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.713 -3.520 -3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.079 -4.133 -3.742 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.361 -2.253 -4.750 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.091 -1.220 -3.537 1.00 0.00 H new ATOM 545 N ILE A 35 7.076 -2.991 -1.494 1.00 0.00 N ATOM 546 CA ILE A 35 5.819 -2.330 -1.230 1.00 0.00 C ATOM 547 C ILE A 35 5.885 -1.647 0.118 1.00 0.00 C ATOM 548 O ILE A 35 5.485 -0.491 0.279 1.00 0.00 O ATOM 549 CB ILE A 35 4.654 -3.338 -1.217 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.649 -4.178 -2.492 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.326 -2.622 -1.046 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.154 -5.589 -2.275 1.00 0.00 C ATOM 0 H ILE A 35 7.010 -4.005 -1.587 1.00 0.00 H new ATOM 0 HA ILE A 35 5.645 -1.601 -2.021 1.00 0.00 H new ATOM 0 HB ILE A 35 4.795 -4.007 -0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.021 -3.691 -3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.659 -4.213 -2.900 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.517 -3.352 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.327 -2.073 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.179 -1.925 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.176 -6.132 -3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.796 -6.093 -1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.132 -5.562 -1.896 1.00 0.00 H new ATOM 564 N ALA A 36 6.391 -2.392 1.089 1.00 0.00 N ATOM 565 CA ALA A 36 6.505 -1.903 2.443 1.00 0.00 C ATOM 566 C ALA A 36 7.525 -0.776 2.582 1.00 0.00 C ATOM 567 O ALA A 36 7.414 0.049 3.488 1.00 0.00 O ATOM 568 CB ALA A 36 6.850 -3.045 3.386 1.00 0.00 C ATOM 0 H ALA A 36 6.730 -3.345 0.956 1.00 0.00 H new ATOM 0 HA ALA A 36 5.535 -1.485 2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.933 -2.664 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.066 -3.801 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.799 -3.490 3.087 1.00 0.00 H new ATOM 574 N LYS A 37 8.529 -0.744 1.709 1.00 0.00 N ATOM 575 CA LYS A 37 9.559 0.287 1.790 1.00 0.00 C ATOM 576 C LYS A 37 9.211 1.507 0.945 1.00 0.00 C ATOM 577 O LYS A 37 9.228 2.644 1.435 1.00 0.00 O ATOM 578 CB LYS A 37 10.909 -0.281 1.346 1.00 0.00 C ATOM 579 CG LYS A 37 11.327 -1.525 2.113 1.00 0.00 C ATOM 580 CD LYS A 37 12.027 -1.168 3.414 1.00 0.00 C ATOM 581 CE LYS A 37 11.648 -2.125 4.532 1.00 0.00 C ATOM 582 NZ LYS A 37 12.617 -3.250 4.652 1.00 0.00 N ATOM 0 H LYS A 37 8.651 -1.411 0.947 1.00 0.00 H new ATOM 0 HA LYS A 37 9.619 0.607 2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.862 -0.518 0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.674 0.485 1.468 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.449 -2.134 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.991 -2.129 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.107 -1.190 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.766 -0.150 3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.604 -1.582 5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.650 -2.523 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.323 -3.880 5.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.641 -3.784 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.564 -2.872 4.854 1.00 0.00 H new ATOM 596 N LYS A 38 8.888 1.277 -0.323 1.00 0.00 N ATOM 597 CA LYS A 38 8.539 2.358 -1.225 1.00 0.00 C ATOM 598 C LYS A 38 7.203 2.987 -0.844 1.00 0.00 C ATOM 599 O LYS A 38 6.830 4.035 -1.371 1.00 0.00 O ATOM 600 CB LYS A 38 8.513 1.853 -2.671 1.00 0.00 C ATOM 601 CG LYS A 38 7.121 1.547 -3.209 1.00 0.00 C ATOM 602 CD LYS A 38 6.469 2.788 -3.803 1.00 0.00 C ATOM 603 CE LYS A 38 6.331 2.677 -5.313 1.00 0.00 C ATOM 604 NZ LYS A 38 6.571 3.981 -5.990 1.00 0.00 N ATOM 0 H LYS A 38 8.862 0.349 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 38 9.302 3.132 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.980 2.601 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.121 0.951 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.186 0.769 -3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.497 1.156 -2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.485 2.932 -3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.064 3.667 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.038 1.937 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.332 2.318 -5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.468 3.863 -7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.880 4.681 -5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.533 4.312 -5.775 1.00 0.00 H new ATOM 618 N GLY A 39 6.499 2.361 0.091 1.00 0.00 N ATOM 619 CA GLY A 39 5.246 2.905 0.531 1.00 0.00 C ATOM 620 C GLY A 39 5.444 3.806 1.729 1.00 0.00 C ATOM 621 O GLY A 39 4.882 4.896 1.812 1.00 0.00 O ATOM 0 H GLY A 39 6.778 1.492 0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.783 3.467 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.563 2.095 0.788 1.00 0.00 H new ATOM 625 N GLY A 40 6.264 3.350 2.657 1.00 0.00 N ATOM 626 CA GLY A 40 6.547 4.128 3.847 1.00 0.00 C ATOM 627 C GLY A 40 7.041 5.512 3.503 1.00 0.00 C ATOM 628 O GLY A 40 6.702 6.486 4.170 1.00 0.00 O ATOM 0 H GLY A 40 6.743 2.451 2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.646 4.204 4.455 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.296 3.613 4.449 1.00 0.00 H new ATOM 632 N GLU A 41 7.837 5.602 2.444 1.00 0.00 N ATOM 633 CA GLU A 41 8.363 6.886 2.000 1.00 0.00 C ATOM 634 C GLU A 41 7.220 7.831 1.638 1.00 0.00 C ATOM 635 O GLU A 41 7.225 9.005 2.008 1.00 0.00 O ATOM 636 CB GLU A 41 9.269 6.692 0.788 1.00 0.00 C ATOM 637 CG GLU A 41 8.577 5.982 -0.362 1.00 0.00 C ATOM 638 CD GLU A 41 9.509 5.702 -1.525 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.530 5.015 -1.315 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.218 6.171 -2.646 1.00 0.00 O ATOM 0 H GLU A 41 8.131 4.805 1.880 1.00 0.00 H new ATOM 0 HA GLU A 41 8.941 7.322 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.623 7.665 0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.147 6.119 1.086 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.158 5.042 -0.003 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.742 6.591 -0.709 1.00 0.00 H new ATOM 647 N MET A 42 6.241 7.299 0.914 1.00 0.00 N ATOM 648 CA MET A 42 5.080 8.074 0.495 1.00 0.00 C ATOM 649 C MET A 42 4.122 8.276 1.657 1.00 0.00 C ATOM 650 O MET A 42 3.444 9.298 1.758 1.00 0.00 O ATOM 651 CB MET A 42 4.351 7.352 -0.633 1.00 0.00 C ATOM 652 CG MET A 42 3.541 6.161 -0.156 1.00 0.00 C ATOM 653 SD MET A 42 2.343 5.609 -1.374 1.00 0.00 S ATOM 654 CE MET A 42 2.994 3.983 -1.707 1.00 0.00 C ATOM 0 H MET A 42 6.230 6.327 0.604 1.00 0.00 H new ATOM 0 HA MET A 42 5.428 9.047 0.147 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.688 8.055 -1.137 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.079 7.016 -1.371 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.216 5.339 0.083 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.022 6.425 0.765 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.424 3.521 -2.513 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.040 4.063 -2.003 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.917 3.369 -0.809 1.00 0.00 H new ATOM 664 N TRP A 43 4.067 7.272 2.522 1.00 0.00 N ATOM 665 CA TRP A 43 3.199 7.282 3.674 1.00 0.00 C ATOM 666 C TRP A 43 3.617 8.355 4.679 1.00 0.00 C ATOM 667 O TRP A 43 2.821 9.228 5.024 1.00 0.00 O ATOM 668 CB TRP A 43 3.232 5.870 4.246 1.00 0.00 C ATOM 669 CG TRP A 43 3.010 5.731 5.702 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.957 5.663 6.660 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.757 5.578 6.342 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.365 5.473 7.890 1.00 0.00 N ATOM 673 CE2 TRP A 43 2.001 5.419 7.713 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.452 5.564 5.875 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.966 5.238 8.629 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.576 5.389 6.775 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.317 5.224 8.141 1.00 0.00 C ATOM 0 H TRP A 43 4.630 6.426 2.436 1.00 0.00 H new ATOM 0 HA TRP A 43 2.176 7.546 3.407 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.477 5.277 3.730 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.200 5.430 4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.020 5.745 6.489 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.855 5.387 8.781 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.245 5.688 4.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.166 5.113 9.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.597 5.379 6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.142 5.083 8.824 1.00 0.00 H new ATOM 688 N LYS A 44 4.862 8.299 5.145 1.00 0.00 N ATOM 689 CA LYS A 44 5.361 9.284 6.103 1.00 0.00 C ATOM 690 C LYS A 44 5.036 10.709 5.650 1.00 0.00 C ATOM 691 O LYS A 44 4.725 11.573 6.468 1.00 0.00 O ATOM 692 CB LYS A 44 6.873 9.122 6.286 1.00 0.00 C ATOM 693 CG LYS A 44 7.272 8.672 7.681 1.00 0.00 C ATOM 694 CD LYS A 44 8.774 8.760 7.887 1.00 0.00 C ATOM 695 CE LYS A 44 9.290 7.606 8.730 1.00 0.00 C ATOM 696 NZ LYS A 44 10.379 8.034 9.652 1.00 0.00 N ATOM 0 H LYS A 44 5.541 7.587 4.877 1.00 0.00 H new ATOM 0 HA LYS A 44 4.864 9.110 7.057 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.243 8.398 5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.361 10.072 6.066 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.765 9.290 8.422 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.941 7.646 7.842 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.276 8.758 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.021 9.705 8.372 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.469 7.184 9.309 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.658 6.815 8.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.703 7.218 10.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 11.174 8.413 9.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.021 8.771 10.293 1.00 0.00 H new ATOM 710 N GLU A 45 5.108 10.941 4.341 1.00 0.00 N ATOM 711 CA GLU A 45 4.818 12.258 3.778 1.00 0.00 C ATOM 712 C GLU A 45 3.419 12.287 3.168 1.00 0.00 C ATOM 713 O GLU A 45 3.206 12.848 2.094 1.00 0.00 O ATOM 714 CB GLU A 45 5.859 12.624 2.718 1.00 0.00 C ATOM 715 CG GLU A 45 5.879 11.673 1.532 1.00 0.00 C ATOM 716 CD GLU A 45 5.207 12.259 0.305 1.00 0.00 C ATOM 717 OE1 GLU A 45 5.756 13.223 -0.268 1.00 0.00 O ATOM 718 OE2 GLU A 45 4.134 11.752 -0.084 1.00 0.00 O ATOM 0 H GLU A 45 5.364 10.235 3.651 1.00 0.00 H new ATOM 0 HA GLU A 45 4.861 12.991 4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.661 13.634 2.360 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.846 12.637 3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.911 11.420 1.291 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.379 10.744 1.807 1.00 0.00 H new ATOM 725 N LEU A 46 2.474 11.667 3.863 1.00 0.00 N ATOM 726 CA LEU A 46 1.094 11.605 3.398 1.00 0.00 C ATOM 727 C LEU A 46 0.127 12.028 4.514 1.00 0.00 C ATOM 728 O LEU A 46 0.285 11.627 5.667 1.00 0.00 O ATOM 729 CB LEU A 46 0.811 10.185 2.867 1.00 0.00 C ATOM 730 CG LEU A 46 -0.474 9.504 3.341 1.00 0.00 C ATOM 731 CD1 LEU A 46 -0.961 8.509 2.298 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.252 8.810 4.676 1.00 0.00 C ATOM 0 H LEU A 46 2.639 11.198 4.754 1.00 0.00 H new ATOM 0 HA LEU A 46 0.938 12.308 2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.787 10.230 1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.652 9.548 3.142 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.239 10.268 3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.876 8.032 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.160 9.031 1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.196 7.750 2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.178 8.332 4.996 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.528 8.056 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.053 9.544 5.421 1.00 0.00 H new ATOM 744 N LYS A 47 -0.871 12.850 4.162 1.00 0.00 N ATOM 745 CA LYS A 47 -1.858 13.338 5.135 1.00 0.00 C ATOM 746 C LYS A 47 -3.090 12.462 5.162 1.00 0.00 C ATOM 747 O LYS A 47 -4.154 12.869 5.630 1.00 0.00 O ATOM 748 CB LYS A 47 -2.245 14.787 4.830 1.00 0.00 C ATOM 749 CG LYS A 47 -1.368 15.811 5.532 1.00 0.00 C ATOM 750 CD LYS A 47 -2.029 16.336 6.797 1.00 0.00 C ATOM 751 CE LYS A 47 -2.697 17.680 6.561 1.00 0.00 C ATOM 752 NZ LYS A 47 -3.861 17.889 7.466 1.00 0.00 N ATOM 0 H LYS A 47 -1.016 13.191 3.212 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.395 13.297 6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.190 14.950 3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.282 14.947 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.408 15.359 5.782 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.163 16.641 4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.770 15.617 7.147 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.282 16.433 7.585 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.971 18.478 6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.027 17.744 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.289 18.817 7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.566 17.142 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.542 17.854 8.455 1.00 0.00 H new ATOM 766 N ASP A 48 -2.914 11.236 4.725 1.00 0.00 N ATOM 767 CA ASP A 48 -3.972 10.261 4.760 1.00 0.00 C ATOM 768 C ASP A 48 -3.638 9.252 5.833 1.00 0.00 C ATOM 769 O ASP A 48 -4.362 8.281 6.048 1.00 0.00 O ATOM 770 CB ASP A 48 -4.157 9.583 3.401 1.00 0.00 C ATOM 771 CG ASP A 48 -4.180 10.578 2.257 1.00 0.00 C ATOM 772 OD1 ASP A 48 -3.166 11.282 2.062 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.210 10.652 1.555 1.00 0.00 O ATOM 0 H ASP A 48 -2.036 10.891 4.337 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.918 10.752 4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.349 8.869 3.241 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.088 9.016 3.405 1.00 0.00 H new ATOM 778 N LYS A 49 -2.552 9.536 6.553 1.00 0.00 N ATOM 779 CA LYS A 49 -2.147 8.710 7.648 1.00 0.00 C ATOM 780 C LYS A 49 -3.214 8.860 8.690 1.00 0.00 C ATOM 781 O LYS A 49 -3.842 7.894 9.097 1.00 0.00 O ATOM 782 CB LYS A 49 -0.792 9.156 8.195 1.00 0.00 C ATOM 783 CG LYS A 49 0.117 8.002 8.560 1.00 0.00 C ATOM 784 CD LYS A 49 1.384 8.488 9.242 1.00 0.00 C ATOM 785 CE LYS A 49 2.515 8.690 8.246 1.00 0.00 C ATOM 786 NZ LYS A 49 3.244 9.968 8.486 1.00 0.00 N ATOM 0 H LYS A 49 -1.947 10.339 6.382 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.031 7.671 7.340 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.295 9.779 7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.951 9.777 9.077 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.412 7.315 9.220 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.377 7.444 7.661 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.182 9.426 9.759 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.690 7.766 9.999 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.213 7.855 8.315 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.112 8.686 7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.368 10.471 7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.697 10.562 9.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.176 9.764 8.899 1.00 0.00 H new ATOM 800 N SER A 50 -3.440 10.096 9.107 1.00 0.00 N ATOM 801 CA SER A 50 -4.464 10.368 10.088 1.00 0.00 C ATOM 802 C SER A 50 -5.772 9.757 9.627 1.00 0.00 C ATOM 803 O SER A 50 -6.588 9.316 10.436 1.00 0.00 O ATOM 804 CB SER A 50 -4.624 11.875 10.302 1.00 0.00 C ATOM 805 OG SER A 50 -3.536 12.405 11.037 1.00 0.00 O ATOM 0 H SER A 50 -2.930 10.917 8.781 1.00 0.00 H new ATOM 0 HA SER A 50 -4.172 9.924 11.040 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.693 12.377 9.337 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.556 12.073 10.832 1.00 0.00 H new ATOM 0 HG SER A 50 -3.662 13.369 11.158 1.00 0.00 H new ATOM 811 N LYS A 51 -5.964 9.730 8.309 1.00 0.00 N ATOM 812 CA LYS A 51 -7.179 9.162 7.735 1.00 0.00 C ATOM 813 C LYS A 51 -7.138 7.630 7.731 1.00 0.00 C ATOM 814 O LYS A 51 -8.179 6.975 7.751 1.00 0.00 O ATOM 815 CB LYS A 51 -7.381 9.678 6.309 1.00 0.00 C ATOM 816 CG LYS A 51 -8.812 9.549 5.812 1.00 0.00 C ATOM 817 CD LYS A 51 -8.917 9.868 4.329 1.00 0.00 C ATOM 818 CE LYS A 51 -9.113 11.356 4.091 1.00 0.00 C ATOM 819 NZ LYS A 51 -10.357 11.862 4.733 1.00 0.00 N ATOM 0 H LYS A 51 -5.299 10.092 7.625 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.016 9.476 8.358 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.083 10.726 6.265 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.721 9.130 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.172 8.536 5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.457 10.222 6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.014 9.533 3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.751 9.316 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.255 11.902 4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.153 11.550 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.713 12.683 4.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.077 11.112 4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.152 12.146 5.712 1.00 0.00 H new ATOM 833 N TRP A 52 -5.932 7.065 7.698 1.00 0.00 N ATOM 834 CA TRP A 52 -5.761 5.610 7.683 1.00 0.00 C ATOM 835 C TRP A 52 -5.330 5.092 9.057 1.00 0.00 C ATOM 836 O TRP A 52 -5.821 4.069 9.539 1.00 0.00 O ATOM 837 CB TRP A 52 -4.722 5.218 6.624 1.00 0.00 C ATOM 838 CG TRP A 52 -5.327 4.716 5.343 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.093 3.593 5.170 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.210 5.320 4.048 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.458 3.469 3.853 1.00 0.00 N ATOM 842 CE2 TRP A 52 -5.930 4.515 3.144 1.00 0.00 C ATOM 843 CE3 TRP A 52 -4.568 6.464 3.566 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.024 4.818 1.788 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -4.662 6.763 2.219 1.00 0.00 C ATOM 846 CH2 TRP A 52 -5.385 5.944 1.345 1.00 0.00 C ATOM 0 H TRP A 52 -5.058 7.591 7.681 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.720 5.155 7.435 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.095 6.082 6.405 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.070 4.447 7.035 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.369 2.906 5.956 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.030 2.719 3.465 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.009 7.103 4.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -6.581 4.187 1.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.169 7.644 1.835 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.440 6.206 0.299 1.00 0.00 H new ATOM 857 N GLU A 53 -4.430 5.827 9.696 1.00 0.00 N ATOM 858 CA GLU A 53 -3.934 5.482 11.023 1.00 0.00 C ATOM 859 C GLU A 53 -5.080 5.142 11.938 1.00 0.00 C ATOM 860 O GLU A 53 -5.036 4.163 12.683 1.00 0.00 O ATOM 861 CB GLU A 53 -3.173 6.657 11.638 1.00 0.00 C ATOM 862 CG GLU A 53 -1.818 6.899 11.020 1.00 0.00 C ATOM 863 CD GLU A 53 -1.304 8.305 11.263 1.00 0.00 C ATOM 864 OE1 GLU A 53 -2.106 9.256 11.165 1.00 0.00 O ATOM 865 OE2 GLU A 53 -0.098 8.453 11.552 1.00 0.00 O ATOM 0 H GLU A 53 -4.023 6.679 9.310 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.270 4.625 10.913 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.775 7.560 11.536 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.048 6.477 12.706 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.105 6.181 11.426 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.876 6.719 9.947 1.00 0.00 H new ATOM 872 N ASP A 54 -6.106 5.975 11.890 1.00 0.00 N ATOM 873 CA ASP A 54 -7.258 5.775 12.731 1.00 0.00 C ATOM 874 C ASP A 54 -7.770 4.370 12.599 1.00 0.00 C ATOM 875 O ASP A 54 -8.120 3.747 13.585 1.00 0.00 O ATOM 876 CB ASP A 54 -8.358 6.793 12.428 1.00 0.00 C ATOM 877 CG ASP A 54 -8.825 6.729 10.987 1.00 0.00 C ATOM 878 OD1 ASP A 54 -9.542 5.767 10.637 1.00 0.00 O ATOM 879 OD2 ASP A 54 -8.474 7.639 10.208 1.00 0.00 O ATOM 0 H ASP A 54 -6.158 6.790 11.279 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.948 5.931 13.764 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -9.206 6.615 13.090 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.990 7.796 12.643 1.00 0.00 H new ATOM 884 N ALA A 55 -7.767 3.843 11.396 1.00 0.00 N ATOM 885 CA ALA A 55 -8.193 2.479 11.217 1.00 0.00 C ATOM 886 C ALA A 55 -7.351 1.589 12.127 1.00 0.00 C ATOM 887 O ALA A 55 -7.859 0.673 12.772 1.00 0.00 O ATOM 888 CB ALA A 55 -8.049 2.067 9.761 1.00 0.00 C ATOM 0 H ALA A 55 -7.481 4.327 10.545 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.245 2.375 11.482 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.375 1.034 9.641 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.663 2.716 9.137 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.005 2.156 9.459 1.00 0.00 H new ATOM 894 N ALA A 56 -6.043 1.841 12.113 1.00 0.00 N ATOM 895 CA ALA A 56 -5.069 1.042 12.876 1.00 0.00 C ATOM 896 C ALA A 56 -5.222 1.157 14.387 1.00 0.00 C ATOM 897 O ALA A 56 -5.374 0.148 15.072 1.00 0.00 O ATOM 898 CB ALA A 56 -3.654 1.441 12.490 1.00 0.00 C ATOM 0 H ALA A 56 -5.624 2.600 11.576 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.269 0.002 12.616 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.940 0.845 13.059 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.505 1.267 11.424 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.501 2.498 12.710 1.00 0.00 H new ATOM 904 N ALA A 57 -5.172 2.377 14.912 1.00 0.00 N ATOM 905 CA ALA A 57 -5.296 2.583 16.352 1.00 0.00 C ATOM 906 C ALA A 57 -6.713 2.292 16.825 1.00 0.00 C ATOM 907 O ALA A 57 -6.930 1.862 17.955 1.00 0.00 O ATOM 908 CB ALA A 57 -4.896 4.005 16.718 1.00 0.00 C ATOM 0 H ALA A 57 -5.048 3.231 14.369 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.623 1.888 16.854 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.993 4.145 17.795 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.862 4.180 16.421 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.546 4.710 16.200 1.00 0.00 H new ATOM 914 N LYS A 58 -7.667 2.542 15.945 1.00 0.00 N ATOM 915 CA LYS A 58 -9.071 2.322 16.259 1.00 0.00 C ATOM 916 C LYS A 58 -9.433 0.844 16.155 1.00 0.00 C ATOM 917 O LYS A 58 -10.253 0.347 16.927 1.00 0.00 O ATOM 918 CB LYS A 58 -9.979 3.175 15.355 1.00 0.00 C ATOM 919 CG LYS A 58 -10.527 2.454 14.127 1.00 0.00 C ATOM 920 CD LYS A 58 -11.630 3.261 13.455 1.00 0.00 C ATOM 921 CE LYS A 58 -11.191 3.796 12.103 1.00 0.00 C ATOM 922 NZ LYS A 58 -12.140 4.814 11.573 1.00 0.00 N ATOM 0 H LYS A 58 -7.496 2.898 15.005 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.234 2.634 17.291 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.818 3.539 15.948 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.419 4.050 15.024 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.719 2.277 13.417 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.915 1.478 14.419 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.514 2.635 13.329 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.917 4.092 14.099 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.198 4.237 12.192 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.111 2.971 11.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.614 5.532 11.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.832 4.352 10.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.638 5.270 12.364 1.00 0.00 H new ATOM 936 N ASP A 59 -8.833 0.141 15.197 1.00 0.00 N ATOM 937 CA ASP A 59 -9.134 -1.270 15.022 1.00 0.00 C ATOM 938 C ASP A 59 -8.302 -2.141 15.956 1.00 0.00 C ATOM 939 O ASP A 59 -8.761 -3.188 16.391 1.00 0.00 O ATOM 940 CB ASP A 59 -8.925 -1.684 13.564 1.00 0.00 C ATOM 941 CG ASP A 59 -9.531 -3.038 13.250 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.729 -3.084 12.898 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.810 -4.051 13.355 1.00 0.00 O ATOM 0 H ASP A 59 -8.148 0.520 14.543 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.182 -1.422 15.281 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.366 -0.932 12.910 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.857 -1.709 13.347 1.00 0.00 H new ATOM 948 N LYS A 60 -7.076 -1.721 16.256 1.00 0.00 N ATOM 949 CA LYS A 60 -6.209 -2.499 17.143 1.00 0.00 C ATOM 950 C LYS A 60 -6.798 -2.517 18.538 1.00 0.00 C ATOM 951 O LYS A 60 -6.836 -3.549 19.210 1.00 0.00 O ATOM 952 CB LYS A 60 -4.787 -1.910 17.172 1.00 0.00 C ATOM 953 CG LYS A 60 -4.160 -1.840 18.564 1.00 0.00 C ATOM 954 CD LYS A 60 -4.493 -0.529 19.259 1.00 0.00 C ATOM 955 CE LYS A 60 -3.302 0.414 19.273 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.589 1.660 20.038 1.00 0.00 N ATOM 0 H LYS A 60 -6.662 -0.858 15.904 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.144 -3.519 16.765 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.145 -2.511 16.528 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.814 -0.906 16.748 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.517 -2.674 19.168 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.078 -1.946 18.483 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.331 -0.050 18.752 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -4.811 -0.729 20.282 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.443 -0.093 19.713 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.030 0.671 18.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.752 2.277 20.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.393 2.157 19.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.823 1.417 21.022 1.00 0.00 H new ATOM 970 N GLN A 61 -7.250 -1.356 18.952 1.00 0.00 N ATOM 971 CA GLN A 61 -7.842 -1.176 20.246 1.00 0.00 C ATOM 972 C GLN A 61 -9.217 -1.823 20.283 1.00 0.00 C ATOM 973 O GLN A 61 -9.669 -2.272 21.328 1.00 0.00 O ATOM 974 CB GLN A 61 -7.921 0.318 20.572 1.00 0.00 C ATOM 975 CG GLN A 61 -9.238 0.758 21.186 1.00 0.00 C ATOM 976 CD GLN A 61 -9.065 1.385 22.556 1.00 0.00 C ATOM 977 OE1 GLN A 61 -8.167 0.817 23.357 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -9.727 2.366 22.892 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.214 -0.505 18.390 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.224 -1.659 21.003 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.112 0.571 21.258 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -7.753 0.886 19.657 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -9.722 1.474 20.522 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -9.902 -0.103 21.266 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.405 2.770 22.245 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -9.598 2.776 23.817 1.00 0.00 H new ATOM 987 N ARG A 62 -9.891 -1.865 19.146 1.00 0.00 N ATOM 988 CA ARG A 62 -11.212 -2.463 19.099 1.00 0.00 C ATOM 989 C ARG A 62 -11.136 -3.965 18.855 1.00 0.00 C ATOM 990 O ARG A 62 -12.116 -4.684 19.048 1.00 0.00 O ATOM 991 CB ARG A 62 -12.069 -1.813 18.018 1.00 0.00 C ATOM 992 CG ARG A 62 -13.228 -2.691 17.587 1.00 0.00 C ATOM 993 CD ARG A 62 -14.020 -2.058 16.456 1.00 0.00 C ATOM 994 NE ARG A 62 -13.220 -1.927 15.240 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.679 -1.410 14.103 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.931 -0.975 14.021 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.886 -1.328 13.044 1.00 0.00 N ATOM 0 H ARG A 62 -9.551 -1.498 18.257 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.675 -2.292 20.071 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.455 -0.863 18.388 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.446 -1.588 17.152 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.850 -3.662 17.268 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.886 -2.869 18.437 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.902 -2.663 16.247 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.374 -1.075 16.766 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.253 -2.251 15.264 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.546 -1.036 14.832 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -15.277 -0.580 13.147 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.924 -1.661 13.100 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -13.238 -0.932 12.173 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.979 -4.432 18.434 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.798 -5.847 18.166 1.00 0.00 C ATOM 1013 C TYR A 63 -9.387 -6.524 19.443 1.00 0.00 C ATOM 1014 O TYR A 63 -9.927 -7.556 19.827 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.755 -6.067 17.075 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.360 -6.206 15.699 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.434 -5.415 15.310 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.862 -7.127 14.791 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.992 -5.540 14.055 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -9.414 -7.257 13.532 1.00 0.00 C ATOM 1021 CZ TYR A 63 -10.480 -6.462 13.168 1.00 0.00 C ATOM 1022 OH TYR A 63 -11.034 -6.588 11.915 1.00 0.00 O ATOM 0 H TYR A 63 -9.152 -3.857 18.270 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.734 -6.274 17.807 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.055 -5.231 17.075 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -8.180 -6.964 17.305 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.838 -4.691 16.002 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.028 -7.753 15.073 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.827 -4.918 13.769 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -9.013 -7.978 12.836 1.00 0.00 H new ATOM 0 HH TYR A 63 -10.556 -7.281 11.414 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.445 -5.899 20.111 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.967 -6.376 21.358 1.00 0.00 C ATOM 1034 C HIS A 64 -9.041 -6.114 22.410 1.00 0.00 C ATOM 1035 O HIS A 64 -9.124 -6.783 23.414 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.644 -5.663 21.680 1.00 0.00 C ATOM 1037 CG HIS A 64 -6.818 -4.414 22.452 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.738 -3.477 22.105 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.184 -3.942 23.541 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -7.675 -2.468 22.936 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -6.736 -2.719 23.830 1.00 0.00 N ATOM 0 H HIS A 64 -7.996 -5.041 19.790 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.768 -7.448 21.336 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.003 -6.342 22.242 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.127 -5.435 20.748 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.381 -3.549 21.316 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.391 -4.433 24.085 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.288 -1.580 22.897 1.00 0.00 H new