USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 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= -0.176 F(o=-12,f=-10) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -9.78! C(o=-10!,f=-16!) USER MOD Set 2.1: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 42 MET CE :methyl -154:sc= -4.23! (180deg=-6.89!) USER MOD Single : A 9 THR OG1 : rot -133:sc= -3.68! USER MOD Single : A 10 THR OG1 : rot -73:sc= -0.296 USER MOD Single : A 13 MET CE :methyl -168:sc= -1.3 (180deg=-2!) USER MOD Single : A 17 ASN : amide:sc= -0.519 K(o=-0.52,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.171 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc=-0.000394 (180deg=-0.353) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.95 F(o=-3.3!,f=-1.9) 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.327) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.755 -5.810 14.740 1.00 0.00 N ATOM 108 CA ALA A 8 -5.664 -4.658 13.865 1.00 0.00 C ATOM 109 C ALA A 8 -4.339 -4.499 13.123 1.00 0.00 C ATOM 110 O ALA A 8 -3.447 -5.344 13.190 1.00 0.00 O ATOM 111 CB ALA A 8 -5.964 -3.436 14.682 1.00 0.00 C ATOM 0 HA ALA A 8 -6.392 -4.807 13.068 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.903 -2.551 14.049 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.968 -3.515 15.100 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.240 -3.353 15.492 1.00 0.00 H new ATOM 117 N THR A 9 -4.272 -3.394 12.378 1.00 0.00 N ATOM 118 CA THR A 9 -3.126 -3.041 11.543 1.00 0.00 C ATOM 119 C THR A 9 -2.528 -1.694 11.935 1.00 0.00 C ATOM 120 O THR A 9 -3.252 -0.786 12.311 1.00 0.00 O ATOM 121 CB THR A 9 -3.616 -2.914 10.106 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.882 -2.285 10.084 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.763 -4.223 9.389 1.00 0.00 C ATOM 0 H THR A 9 -5.026 -2.709 12.338 1.00 0.00 H new ATOM 0 HA THR A 9 -2.366 -3.813 11.665 1.00 0.00 H new ATOM 0 HB THR A 9 -2.850 -2.331 9.594 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.487 -2.787 9.498 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.116 -4.044 8.373 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.798 -4.729 9.354 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.482 -4.849 9.918 1.00 0.00 H new ATOM 131 N THR A 10 -1.214 -1.560 11.806 1.00 0.00 N ATOM 132 CA THR A 10 -0.536 -0.305 12.101 1.00 0.00 C ATOM 133 C THR A 10 -0.910 0.709 11.045 1.00 0.00 C ATOM 134 O THR A 10 -1.249 0.337 9.921 1.00 0.00 O ATOM 135 CB THR A 10 0.983 -0.507 12.129 1.00 0.00 C ATOM 136 OG1 THR A 10 1.326 -1.823 11.734 1.00 0.00 O ATOM 137 CG2 THR A 10 1.592 -0.264 13.494 1.00 0.00 C ATOM 0 H THR A 10 -0.594 -2.309 11.497 1.00 0.00 H new ATOM 0 HA THR A 10 -0.845 0.053 13.083 1.00 0.00 H new ATOM 0 HB THR A 10 1.383 0.229 11.431 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.094 -2.450 12.450 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.669 -0.424 13.445 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.391 0.761 13.805 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.155 -0.954 14.215 1.00 0.00 H new ATOM 145 N ALA A 11 -0.842 1.987 11.391 1.00 0.00 N ATOM 146 CA ALA A 11 -1.168 3.031 10.439 1.00 0.00 C ATOM 147 C ALA A 11 -0.506 2.710 9.114 1.00 0.00 C ATOM 148 O ALA A 11 -1.106 2.846 8.049 1.00 0.00 O ATOM 149 CB ALA A 11 -0.712 4.388 10.954 1.00 0.00 C ATOM 0 H ALA A 11 -0.567 2.320 12.315 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.249 3.076 10.303 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.966 5.158 10.225 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.210 4.605 11.899 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.367 4.375 11.107 1.00 0.00 H new ATOM 155 N PHE A 12 0.751 2.295 9.204 1.00 0.00 N ATOM 156 CA PHE A 12 1.553 1.959 8.030 1.00 0.00 C ATOM 157 C PHE A 12 1.104 0.662 7.372 1.00 0.00 C ATOM 158 O PHE A 12 1.209 0.499 6.159 1.00 0.00 O ATOM 159 CB PHE A 12 3.011 1.807 8.457 1.00 0.00 C ATOM 160 CG PHE A 12 3.990 1.888 7.321 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.045 0.885 6.367 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.860 2.961 7.212 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.950 0.951 5.324 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.765 3.033 6.170 1.00 0.00 C ATOM 165 CZ PHE A 12 5.809 2.026 5.225 1.00 0.00 C ATOM 0 H PHE A 12 1.244 2.181 10.090 1.00 0.00 H new ATOM 0 HA PHE A 12 1.429 2.763 7.305 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.249 2.583 9.185 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.133 0.849 8.961 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.373 0.042 6.439 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.831 3.750 7.949 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.985 0.162 4.587 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.437 3.875 6.094 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.515 2.080 4.410 1.00 0.00 H new ATOM 175 N MET A 13 0.632 -0.270 8.177 1.00 0.00 N ATOM 176 CA MET A 13 0.204 -1.552 7.668 1.00 0.00 C ATOM 177 C MET A 13 -1.145 -1.408 6.998 1.00 0.00 C ATOM 178 O MET A 13 -1.292 -1.705 5.814 1.00 0.00 O ATOM 179 CB MET A 13 0.170 -2.577 8.818 1.00 0.00 C ATOM 180 CG MET A 13 -0.934 -3.630 8.735 1.00 0.00 C ATOM 181 SD MET A 13 -0.338 -5.222 8.138 1.00 0.00 S ATOM 182 CE MET A 13 0.866 -4.695 6.927 1.00 0.00 C ATOM 0 H MET A 13 0.536 -0.160 9.187 1.00 0.00 H new ATOM 0 HA MET A 13 0.908 -1.914 6.919 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.132 -3.088 8.853 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.061 -2.037 9.758 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.380 -3.761 9.721 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.723 -3.271 8.074 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.169 -5.548 6.320 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.426 -3.931 6.285 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.738 -4.284 7.436 1.00 0.00 H new ATOM 192 N LEU A 14 -2.134 -0.978 7.762 1.00 0.00 N ATOM 193 CA LEU A 14 -3.473 -0.829 7.238 1.00 0.00 C ATOM 194 C LEU A 14 -3.501 0.040 5.986 1.00 0.00 C ATOM 195 O LEU A 14 -4.312 -0.189 5.087 1.00 0.00 O ATOM 196 CB LEU A 14 -4.427 -0.363 8.369 1.00 0.00 C ATOM 197 CG LEU A 14 -5.074 1.045 8.351 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.756 1.768 9.640 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.655 1.916 7.193 1.00 0.00 C ATOM 0 H LEU A 14 -2.032 -0.727 8.745 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.842 -1.796 6.897 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.242 -1.086 8.415 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.874 -0.446 9.305 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.144 0.871 8.237 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.212 2.758 9.624 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.150 1.200 10.483 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.676 1.868 9.744 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.157 2.881 7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.576 2.066 7.222 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.929 1.432 6.256 1.00 0.00 H new ATOM 211 N TRP A 15 -2.608 1.025 5.913 1.00 0.00 N ATOM 212 CA TRP A 15 -2.553 1.895 4.747 1.00 0.00 C ATOM 213 C TRP A 15 -1.786 1.199 3.656 1.00 0.00 C ATOM 214 O TRP A 15 -2.219 1.152 2.506 1.00 0.00 O ATOM 215 CB TRP A 15 -1.894 3.238 5.078 1.00 0.00 C ATOM 216 CG TRP A 15 -1.112 3.833 3.937 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.537 4.782 3.049 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.236 3.518 3.570 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.527 5.084 2.161 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.570 4.314 2.456 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.200 2.640 4.074 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.829 4.245 1.853 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.433 2.590 3.458 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.719 3.383 2.377 1.00 0.00 C ATOM 0 H TRP A 15 -1.923 1.237 6.638 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.571 2.102 4.418 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.666 3.944 5.384 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.228 3.104 5.931 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.520 5.229 3.044 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.585 5.769 1.407 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.984 2.014 4.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.077 4.859 1.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.187 1.914 3.834 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.699 3.313 1.928 1.00 0.00 H new ATOM 235 N LEU A 16 -0.659 0.623 4.033 1.00 0.00 N ATOM 236 CA LEU A 16 0.141 -0.106 3.082 1.00 0.00 C ATOM 237 C LEU A 16 -0.644 -1.288 2.574 1.00 0.00 C ATOM 238 O LEU A 16 -0.310 -1.858 1.568 1.00 0.00 O ATOM 239 CB LEU A 16 1.441 -0.615 3.684 1.00 0.00 C ATOM 240 CG LEU A 16 2.250 -1.480 2.721 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.804 -0.622 1.609 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.372 -2.202 3.450 1.00 0.00 C ATOM 0 H LEU A 16 -0.285 0.648 4.982 1.00 0.00 H new ATOM 0 HA LEU A 16 0.389 0.583 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.047 0.235 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.217 -1.193 4.581 1.00 0.00 H new ATOM 0 HG LEU A 16 1.592 -2.236 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.381 -1.243 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.983 -0.152 1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.449 0.149 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.933 -2.811 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.039 -1.471 3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.950 -2.842 4.225 1.00 0.00 H new ATOM 254 N ASN A 17 -1.687 -1.648 3.283 1.00 0.00 N ATOM 255 CA ASN A 17 -2.517 -2.765 2.908 1.00 0.00 C ATOM 256 C ASN A 17 -3.386 -2.394 1.711 1.00 0.00 C ATOM 257 O ASN A 17 -3.359 -3.029 0.627 1.00 0.00 O ATOM 258 CB ASN A 17 -3.415 -3.090 4.117 1.00 0.00 C ATOM 259 CG ASN A 17 -3.331 -4.536 4.554 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.021 -5.425 3.761 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.610 -4.772 5.830 1.00 0.00 N ATOM 0 H ASN A 17 -1.983 -1.174 4.136 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.904 -3.623 2.632 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.134 -2.448 4.952 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.449 -2.853 3.867 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.572 -5.725 6.193 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.862 -4.001 6.448 1.00 0.00 H new ATOM 268 N ASP A 18 -4.068 -1.282 1.902 1.00 0.00 N ATOM 269 CA ASP A 18 -4.922 -0.723 0.891 1.00 0.00 C ATOM 270 C ASP A 18 -4.108 -0.072 -0.197 1.00 0.00 C ATOM 271 O ASP A 18 -4.568 0.055 -1.332 1.00 0.00 O ATOM 272 CB ASP A 18 -5.889 0.290 1.503 1.00 0.00 C ATOM 273 CG ASP A 18 -7.325 0.051 1.077 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.721 0.570 0.013 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.051 -0.656 1.807 1.00 0.00 O ATOM 0 H ASP A 18 -4.040 -0.744 2.768 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.500 -1.536 0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.823 0.240 2.590 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.589 1.296 1.211 1.00 0.00 H new ATOM 280 N THR A 19 -2.896 0.351 0.136 1.00 0.00 N ATOM 281 CA THR A 19 -2.034 0.989 -0.822 1.00 0.00 C ATOM 282 C THR A 19 -0.969 0.034 -1.312 1.00 0.00 C ATOM 283 O THR A 19 -0.456 0.214 -2.398 1.00 0.00 O ATOM 284 CB THR A 19 -1.399 2.206 -0.177 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.884 3.403 -0.759 1.00 0.00 O ATOM 286 CG2 THR A 19 0.112 2.237 -0.243 1.00 0.00 C ATOM 0 H THR A 19 -2.495 0.258 1.069 1.00 0.00 H new ATOM 0 HA THR A 19 -2.623 1.296 -1.686 1.00 0.00 H new ATOM 0 HB THR A 19 -1.683 2.131 0.873 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.461 4.173 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.479 3.142 0.242 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.516 1.362 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.431 2.229 -1.285 1.00 0.00 H new ATOM 294 N ARG A 20 -0.649 -0.999 -0.524 1.00 0.00 N ATOM 295 CA ARG A 20 0.352 -1.973 -0.951 1.00 0.00 C ATOM 296 C ARG A 20 -0.079 -2.482 -2.280 1.00 0.00 C ATOM 297 O ARG A 20 0.722 -2.683 -3.194 1.00 0.00 O ATOM 298 CB ARG A 20 0.487 -3.147 0.037 1.00 0.00 C ATOM 299 CG ARG A 20 0.607 -4.511 -0.622 1.00 0.00 C ATOM 300 CD ARG A 20 1.329 -5.504 0.275 1.00 0.00 C ATOM 301 NE ARG A 20 0.573 -5.790 1.492 1.00 0.00 N ATOM 302 CZ ARG A 20 1.102 -6.350 2.578 1.00 0.00 C ATOM 303 NH1 ARG A 20 2.387 -6.683 2.603 1.00 0.00 N ATOM 304 NH2 ARG A 20 0.345 -6.576 3.643 1.00 0.00 N ATOM 0 H ARG A 20 -1.060 -1.177 0.392 1.00 0.00 H new ATOM 0 HA ARG A 20 1.329 -1.491 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.364 -2.981 0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.380 -3.151 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.387 -4.890 -0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.145 -4.414 -1.565 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.499 -6.431 -0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.309 -5.107 0.541 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.417 -5.547 1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.975 -6.510 1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.787 -7.112 3.438 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.642 -6.321 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.750 -7.005 4.475 1.00 0.00 H new ATOM 318 N GLU A 21 -1.379 -2.636 -2.391 1.00 0.00 N ATOM 319 CA GLU A 21 -1.939 -3.075 -3.659 1.00 0.00 C ATOM 320 C GLU A 21 -1.661 -1.988 -4.704 1.00 0.00 C ATOM 321 O GLU A 21 -1.363 -2.264 -5.871 1.00 0.00 O ATOM 322 CB GLU A 21 -3.445 -3.341 -3.534 1.00 0.00 C ATOM 323 CG GLU A 21 -4.299 -2.082 -3.513 1.00 0.00 C ATOM 324 CD GLU A 21 -5.703 -2.338 -3.002 1.00 0.00 C ATOM 325 OE1 GLU A 21 -5.848 -3.100 -2.023 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.657 -1.777 -3.580 1.00 0.00 O ATOM 0 H GLU A 21 -2.055 -2.471 -1.646 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.474 -4.013 -3.964 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.762 -3.968 -4.367 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.628 -3.907 -2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.819 -1.332 -2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.353 -1.667 -4.520 1.00 0.00 H new ATOM 333 N SER A 22 -1.794 -0.749 -4.247 1.00 0.00 N ATOM 334 CA SER A 22 -1.605 0.422 -5.095 1.00 0.00 C ATOM 335 C SER A 22 -0.142 0.616 -5.491 1.00 0.00 C ATOM 336 O SER A 22 0.166 1.306 -6.462 1.00 0.00 O ATOM 337 CB SER A 22 -2.122 1.677 -4.390 1.00 0.00 C ATOM 338 OG SER A 22 -3.461 1.504 -3.959 1.00 0.00 O ATOM 0 H SER A 22 -2.035 -0.528 -3.281 1.00 0.00 H new ATOM 0 HA SER A 22 -2.176 0.254 -6.008 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.487 1.904 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.062 2.529 -5.067 1.00 0.00 H new ATOM 0 HG SER A 22 -3.768 2.319 -3.510 1.00 0.00 H new ATOM 344 N ILE A 23 0.745 0.020 -4.717 1.00 0.00 N ATOM 345 CA ILE A 23 2.173 0.131 -4.949 1.00 0.00 C ATOM 346 C ILE A 23 2.629 -0.818 -6.031 1.00 0.00 C ATOM 347 O ILE A 23 3.410 -0.443 -6.906 1.00 0.00 O ATOM 348 CB ILE A 23 2.965 -0.158 -3.670 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.270 0.509 -2.487 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.399 0.323 -3.824 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.141 0.716 -1.265 1.00 0.00 C ATOM 0 H ILE A 23 0.497 -0.554 -3.911 1.00 0.00 H new ATOM 0 HA ILE A 23 2.362 1.156 -5.268 1.00 0.00 H new ATOM 0 HB ILE A 23 2.998 -1.232 -3.487 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.887 1.477 -2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.409 -0.096 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.953 0.113 -2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.869 -0.195 -4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.404 1.396 -4.013 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.557 1.196 -0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.504 -0.248 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.989 1.349 -1.526 1.00 0.00 H new ATOM 363 N LYS A 24 2.147 -2.051 -5.977 1.00 0.00 N ATOM 364 CA LYS A 24 2.537 -3.020 -6.976 1.00 0.00 C ATOM 365 C LYS A 24 2.006 -2.604 -8.342 1.00 0.00 C ATOM 366 O LYS A 24 2.627 -2.874 -9.366 1.00 0.00 O ATOM 367 CB LYS A 24 2.072 -4.426 -6.614 1.00 0.00 C ATOM 368 CG LYS A 24 3.142 -5.484 -6.838 1.00 0.00 C ATOM 369 CD LYS A 24 3.881 -5.810 -5.551 1.00 0.00 C ATOM 370 CE LYS A 24 3.560 -7.215 -5.066 1.00 0.00 C ATOM 371 NZ LYS A 24 2.236 -7.283 -4.384 1.00 0.00 N ATOM 0 H LYS A 24 1.500 -2.394 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 24 3.626 -3.045 -7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.766 -4.443 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.193 -4.676 -7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.682 -6.389 -7.234 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.851 -5.133 -7.587 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.955 -5.716 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.610 -5.087 -4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.567 -7.901 -5.913 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.339 -7.548 -4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.203 -8.124 -3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.099 -6.429 -3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.481 -7.344 -5.097 1.00 0.00 H new ATOM 385 N ARG A 25 0.870 -1.909 -8.349 1.00 0.00 N ATOM 386 CA ARG A 25 0.301 -1.421 -9.601 1.00 0.00 C ATOM 387 C ARG A 25 1.208 -0.314 -10.136 1.00 0.00 C ATOM 388 O ARG A 25 1.511 -0.245 -11.327 1.00 0.00 O ATOM 389 CB ARG A 25 -1.136 -0.915 -9.381 1.00 0.00 C ATOM 390 CG ARG A 25 -1.275 0.604 -9.317 1.00 0.00 C ATOM 391 CD ARG A 25 -2.608 1.036 -8.714 1.00 0.00 C ATOM 392 NE ARG A 25 -3.662 0.040 -8.903 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.772 -0.014 -8.169 1.00 0.00 C ATOM 394 NH1 ARG A 25 -4.978 0.869 -7.200 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.679 -0.952 -8.406 1.00 0.00 N ATOM 0 H ARG A 25 0.333 -1.674 -7.514 1.00 0.00 H new ATOM 0 HA ARG A 25 0.245 -2.228 -10.332 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.766 -1.290 -10.187 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.518 -1.341 -8.453 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.459 1.017 -8.724 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.181 1.018 -10.321 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.477 1.222 -7.648 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.918 1.978 -9.166 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.540 -0.654 -9.640 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.284 1.594 -7.014 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.830 0.823 -6.641 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.527 -1.632 -9.151 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.529 -0.993 -7.844 1.00 0.00 H new ATOM 409 N GLU A 26 1.649 0.529 -9.210 1.00 0.00 N ATOM 410 CA GLU A 26 2.546 1.631 -9.519 1.00 0.00 C ATOM 411 C GLU A 26 3.917 1.080 -9.891 1.00 0.00 C ATOM 412 O GLU A 26 4.744 1.777 -10.477 1.00 0.00 O ATOM 413 CB GLU A 26 2.658 2.580 -8.326 1.00 0.00 C ATOM 414 CG GLU A 26 1.349 3.269 -7.975 1.00 0.00 C ATOM 415 CD GLU A 26 1.319 4.721 -8.409 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.324 4.977 -9.631 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.290 5.604 -7.526 1.00 0.00 O ATOM 0 H GLU A 26 1.394 0.466 -8.224 1.00 0.00 H new ATOM 0 HA GLU A 26 2.145 2.193 -10.363 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.009 2.021 -7.459 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.411 3.337 -8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.524 2.736 -8.447 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.190 3.212 -6.898 1.00 0.00 H new ATOM 424 N ASN A 27 4.134 -0.191 -9.560 1.00 0.00 N ATOM 425 CA ASN A 27 5.379 -0.865 -9.865 1.00 0.00 C ATOM 426 C ASN A 27 5.133 -2.357 -10.050 1.00 0.00 C ATOM 427 O ASN A 27 5.501 -3.168 -9.199 1.00 0.00 O ATOM 428 CB ASN A 27 6.407 -0.621 -8.761 1.00 0.00 C ATOM 429 CG ASN A 27 6.512 0.844 -8.383 1.00 0.00 C ATOM 430 OD1 ASN A 27 5.559 1.321 -7.591 1.00 0.00 O flip ATOM 431 ND2 ASN A 27 7.440 1.539 -8.798 1.00 0.00 N flip ATOM 0 H ASN A 27 3.451 -0.774 -9.076 1.00 0.00 H new ATOM 0 HA ASN A 27 5.778 -0.459 -10.795 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.135 -1.202 -7.880 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.382 -0.979 -9.091 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.151 1.131 -9.405 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.498 2.523 -8.535 1.00 0.00 H new ATOM 438 N PRO A 28 4.480 -2.739 -11.165 1.00 0.00 N ATOM 439 CA PRO A 28 4.154 -4.141 -11.466 1.00 0.00 C ATOM 440 C PRO A 28 5.389 -4.994 -11.747 1.00 0.00 C ATOM 441 O PRO A 28 5.437 -5.725 -12.736 1.00 0.00 O ATOM 442 CB PRO A 28 3.273 -4.054 -12.723 1.00 0.00 C ATOM 443 CG PRO A 28 2.870 -2.621 -12.829 1.00 0.00 C ATOM 444 CD PRO A 28 3.986 -1.833 -12.211 1.00 0.00 C ATOM 0 HA PRO A 28 3.667 -4.622 -10.618 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.821 -4.374 -13.609 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.401 -4.702 -12.636 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.719 -2.334 -13.870 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.929 -2.440 -12.309 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.762 -1.592 -12.937 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.634 -0.889 -11.796 1.00 0.00 H new ATOM 452 N GLY A 29 6.382 -4.899 -10.872 1.00 0.00 N ATOM 453 CA GLY A 29 7.598 -5.668 -11.043 1.00 0.00 C ATOM 454 C GLY A 29 8.498 -5.611 -9.823 1.00 0.00 C ATOM 455 O GLY A 29 9.673 -5.971 -9.899 1.00 0.00 O ATOM 0 H GLY A 29 6.366 -4.302 -10.045 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.341 -6.706 -11.253 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.142 -5.293 -11.910 1.00 0.00 H new ATOM 459 N ILE A 30 7.954 -5.160 -8.693 1.00 0.00 N ATOM 460 CA ILE A 30 8.721 -5.062 -7.471 1.00 0.00 C ATOM 461 C ILE A 30 8.659 -6.373 -6.687 1.00 0.00 C ATOM 462 O ILE A 30 8.563 -7.453 -7.269 1.00 0.00 O ATOM 463 CB ILE A 30 8.226 -3.879 -6.597 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.871 -4.189 -5.938 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.122 -2.623 -7.442 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.244 -2.994 -5.245 1.00 0.00 C ATOM 0 H ILE A 30 6.983 -4.859 -8.608 1.00 0.00 H new ATOM 0 HA ILE A 30 9.760 -4.872 -7.741 1.00 0.00 H new ATOM 0 HB ILE A 30 8.953 -3.722 -5.800 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.183 -4.559 -6.698 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.005 -4.990 -5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.774 -1.796 -6.823 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.101 -2.380 -7.855 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.416 -2.789 -8.256 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.292 -3.288 -4.804 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.912 -2.636 -4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.077 -2.198 -5.971 1.00 0.00 H new ATOM 478 N LYS A 31 8.713 -6.266 -5.373 1.00 0.00 N ATOM 479 CA LYS A 31 8.664 -7.403 -4.493 1.00 0.00 C ATOM 480 C LYS A 31 7.953 -7.024 -3.218 1.00 0.00 C ATOM 481 O LYS A 31 8.004 -5.885 -2.765 1.00 0.00 O ATOM 482 CB LYS A 31 10.077 -7.903 -4.184 1.00 0.00 C ATOM 483 CG LYS A 31 10.501 -9.090 -5.032 1.00 0.00 C ATOM 484 CD LYS A 31 11.324 -10.084 -4.229 1.00 0.00 C ATOM 485 CE LYS A 31 12.814 -9.811 -4.361 1.00 0.00 C ATOM 486 NZ LYS A 31 13.458 -10.710 -5.359 1.00 0.00 N ATOM 0 H LYS A 31 8.793 -5.373 -4.887 1.00 0.00 H new ATOM 0 HA LYS A 31 8.117 -8.208 -4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.784 -7.087 -4.337 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.133 -8.181 -3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.617 -9.587 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.083 -8.740 -5.885 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.035 -10.032 -3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.107 -11.096 -4.570 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.968 -8.773 -4.655 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.294 -9.942 -3.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.473 -10.492 -5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.334 -11.700 -5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.018 -10.567 -6.290 1.00 0.00 H new ATOM 500 N VAL A 32 7.305 -8.008 -2.656 1.00 0.00 N ATOM 501 CA VAL A 32 6.568 -7.882 -1.413 1.00 0.00 C ATOM 502 C VAL A 32 7.219 -6.897 -0.438 1.00 0.00 C ATOM 503 O VAL A 32 6.537 -6.210 0.322 1.00 0.00 O ATOM 504 CB VAL A 32 6.492 -9.272 -0.751 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.351 -10.274 -1.512 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.927 -9.218 0.699 1.00 0.00 C ATOM 0 H VAL A 32 7.270 -8.946 -3.054 1.00 0.00 H new ATOM 0 HA VAL A 32 5.577 -7.495 -1.648 1.00 0.00 H new ATOM 0 HB VAL A 32 5.452 -9.595 -0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.285 -11.250 -1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.995 -10.352 -2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.388 -9.938 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.861 -10.214 1.136 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.956 -8.863 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.277 -8.537 1.249 1.00 0.00 H new ATOM 516 N THR A 33 8.542 -6.878 -0.444 1.00 0.00 N ATOM 517 CA THR A 33 9.310 -6.024 0.466 1.00 0.00 C ATOM 518 C THR A 33 9.505 -4.603 -0.069 1.00 0.00 C ATOM 519 O THR A 33 9.748 -3.674 0.703 1.00 0.00 O ATOM 520 CB THR A 33 10.671 -6.662 0.763 1.00 0.00 C ATOM 521 OG1 THR A 33 11.198 -6.170 1.982 1.00 0.00 O ATOM 522 CG2 THR A 33 11.702 -6.416 -0.315 1.00 0.00 C ATOM 0 H THR A 33 9.114 -7.445 -1.070 1.00 0.00 H new ATOM 0 HA THR A 33 8.729 -5.940 1.384 1.00 0.00 H new ATOM 0 HB THR A 33 10.479 -7.734 0.816 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.066 -6.590 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.640 -6.896 -0.038 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.347 -6.830 -1.259 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.863 -5.344 -0.427 1.00 0.00 H new ATOM 530 N GLU A 34 9.368 -4.423 -1.376 1.00 0.00 N ATOM 531 CA GLU A 34 9.507 -3.097 -1.962 1.00 0.00 C ATOM 532 C GLU A 34 8.249 -2.297 -1.686 1.00 0.00 C ATOM 533 O GLU A 34 8.296 -1.090 -1.482 1.00 0.00 O ATOM 534 CB GLU A 34 9.745 -3.185 -3.473 1.00 0.00 C ATOM 535 CG GLU A 34 9.529 -1.864 -4.204 1.00 0.00 C ATOM 536 CD GLU A 34 10.596 -0.837 -3.880 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.882 -0.636 -2.681 1.00 0.00 O ATOM 538 OE2 GLU A 34 11.147 -0.234 -4.826 1.00 0.00 O ATOM 0 H GLU A 34 9.164 -5.167 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 34 10.369 -2.604 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.764 -3.527 -3.652 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.078 -3.937 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.519 -2.045 -5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.551 -1.462 -3.939 1.00 0.00 H new ATOM 545 N ILE A 35 7.122 -2.989 -1.687 1.00 0.00 N ATOM 546 CA ILE A 35 5.846 -2.365 -1.438 1.00 0.00 C ATOM 547 C ILE A 35 5.843 -1.746 -0.061 1.00 0.00 C ATOM 548 O ILE A 35 5.258 -0.688 0.166 1.00 0.00 O ATOM 549 CB ILE A 35 4.702 -3.389 -1.504 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.776 -4.209 -2.788 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.367 -2.688 -1.397 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.396 -5.658 -2.588 1.00 0.00 C ATOM 0 H ILE A 35 7.072 -3.993 -1.860 1.00 0.00 H new ATOM 0 HA ILE A 35 5.693 -1.606 -2.205 1.00 0.00 H new ATOM 0 HB ILE A 35 4.806 -4.074 -0.662 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.116 -3.766 -3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.789 -4.157 -3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.565 -3.424 -1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.312 -2.153 -0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.260 -1.981 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.469 -6.188 -3.538 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.072 -6.115 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.373 -5.718 -2.217 1.00 0.00 H new ATOM 564 N ALA A 36 6.489 -2.439 0.860 1.00 0.00 N ATOM 565 CA ALA A 36 6.549 -1.990 2.228 1.00 0.00 C ATOM 566 C ALA A 36 7.590 -0.902 2.436 1.00 0.00 C ATOM 567 O ALA A 36 7.493 -0.120 3.382 1.00 0.00 O ATOM 568 CB ALA A 36 6.815 -3.167 3.154 1.00 0.00 C ATOM 0 H ALA A 36 6.978 -3.316 0.679 1.00 0.00 H new ATOM 0 HA ALA A 36 5.580 -1.552 2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.858 -2.816 4.185 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.013 -3.898 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.765 -3.631 2.889 1.00 0.00 H new ATOM 574 N LYS A 37 8.590 -0.848 1.566 1.00 0.00 N ATOM 575 CA LYS A 37 9.636 0.158 1.693 1.00 0.00 C ATOM 576 C LYS A 37 9.229 1.442 0.986 1.00 0.00 C ATOM 577 O LYS A 37 9.276 2.538 1.561 1.00 0.00 O ATOM 578 CB LYS A 37 10.951 -0.364 1.112 1.00 0.00 C ATOM 579 CG LYS A 37 11.598 -1.451 1.955 1.00 0.00 C ATOM 580 CD LYS A 37 12.387 -0.862 3.113 1.00 0.00 C ATOM 581 CE LYS A 37 13.406 -1.851 3.653 1.00 0.00 C ATOM 582 NZ LYS A 37 13.670 -1.640 5.103 1.00 0.00 N ATOM 0 H LYS A 37 8.699 -1.481 0.774 1.00 0.00 H new ATOM 0 HA LYS A 37 9.779 0.371 2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.767 -0.753 0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.648 0.467 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.829 -2.120 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.260 -2.052 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.896 0.044 2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.703 -0.571 3.910 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.045 -2.867 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.338 -1.753 3.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.370 -2.334 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.038 -0.679 5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.786 -1.759 5.638 1.00 0.00 H new ATOM 596 N LYS A 38 8.805 1.305 -0.262 1.00 0.00 N ATOM 597 CA LYS A 38 8.375 2.446 -1.027 1.00 0.00 C ATOM 598 C LYS A 38 7.197 3.103 -0.343 1.00 0.00 C ATOM 599 O LYS A 38 7.226 4.292 -0.054 1.00 0.00 O ATOM 600 CB LYS A 38 7.991 2.045 -2.448 1.00 0.00 C ATOM 601 CG LYS A 38 7.583 3.231 -3.303 1.00 0.00 C ATOM 602 CD LYS A 38 6.084 3.255 -3.559 1.00 0.00 C ATOM 603 CE LYS A 38 5.771 3.183 -5.044 1.00 0.00 C ATOM 604 NZ LYS A 38 4.457 3.806 -5.366 1.00 0.00 N ATOM 0 H LYS A 38 8.753 0.415 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 38 9.205 3.150 -1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.833 1.537 -2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.169 1.330 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.882 4.155 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.113 3.193 -4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.613 2.417 -3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.657 4.166 -3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.558 3.686 -5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.767 2.141 -5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.281 3.736 -6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.702 3.310 -4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.469 4.807 -5.084 1.00 0.00 H new ATOM 618 N GLY A 39 6.153 2.323 -0.080 1.00 0.00 N ATOM 619 CA GLY A 39 4.991 2.870 0.565 1.00 0.00 C ATOM 620 C GLY A 39 5.352 3.867 1.650 1.00 0.00 C ATOM 621 O GLY A 39 4.790 4.959 1.731 1.00 0.00 O ATOM 0 H GLY A 39 6.098 1.329 -0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.361 3.358 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.404 2.061 0.999 1.00 0.00 H new ATOM 625 N GLY A 40 6.313 3.496 2.463 1.00 0.00 N ATOM 626 CA GLY A 40 6.767 4.367 3.527 1.00 0.00 C ATOM 627 C GLY A 40 7.228 5.700 2.992 1.00 0.00 C ATOM 628 O GLY A 40 6.925 6.744 3.563 1.00 0.00 O ATOM 0 H GLY A 40 6.796 2.599 2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.959 4.521 4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.584 3.888 4.067 1.00 0.00 H new ATOM 632 N GLU A 41 7.956 5.669 1.881 1.00 0.00 N ATOM 633 CA GLU A 41 8.439 6.899 1.263 1.00 0.00 C ATOM 634 C GLU A 41 7.278 7.860 1.002 1.00 0.00 C ATOM 635 O GLU A 41 7.345 9.042 1.335 1.00 0.00 O ATOM 636 CB GLU A 41 9.183 6.589 -0.048 1.00 0.00 C ATOM 637 CG GLU A 41 8.281 6.406 -1.270 1.00 0.00 C ATOM 638 CD GLU A 41 9.056 6.435 -2.573 1.00 0.00 C ATOM 639 OE1 GLU A 41 9.965 5.596 -2.741 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.752 7.295 -3.426 1.00 0.00 O ATOM 0 H GLU A 41 8.223 4.814 1.393 1.00 0.00 H new ATOM 0 HA GLU A 41 9.136 7.377 1.951 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.886 7.397 -0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.772 5.682 0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.751 5.457 -1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.527 7.193 -1.282 1.00 0.00 H new ATOM 647 N MET A 42 6.224 7.335 0.384 1.00 0.00 N ATOM 648 CA MET A 42 5.048 8.118 0.042 1.00 0.00 C ATOM 649 C MET A 42 4.188 8.386 1.259 1.00 0.00 C ATOM 650 O MET A 42 3.572 9.445 1.383 1.00 0.00 O ATOM 651 CB MET A 42 4.210 7.355 -0.977 1.00 0.00 C ATOM 652 CG MET A 42 3.391 6.229 -0.356 1.00 0.00 C ATOM 653 SD MET A 42 2.160 5.570 -1.496 1.00 0.00 S ATOM 654 CE MET A 42 2.900 3.995 -1.896 1.00 0.00 C ATOM 0 H MET A 42 6.164 6.355 0.108 1.00 0.00 H new ATOM 0 HA MET A 42 5.389 9.069 -0.367 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.538 8.051 -1.479 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.867 6.939 -1.741 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.059 5.427 -0.043 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.892 6.597 0.541 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.557 3.671 -2.879 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.985 4.095 -1.905 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.610 3.256 -1.149 1.00 0.00 H new ATOM 664 N TRP A 43 4.132 7.404 2.141 1.00 0.00 N ATOM 665 CA TRP A 43 3.331 7.511 3.330 1.00 0.00 C ATOM 666 C TRP A 43 3.853 8.623 4.240 1.00 0.00 C ATOM 667 O TRP A 43 3.077 9.417 4.763 1.00 0.00 O ATOM 668 CB TRP A 43 3.311 6.152 4.009 1.00 0.00 C ATOM 669 CG TRP A 43 2.846 6.158 5.412 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.633 6.240 6.495 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.505 6.053 5.877 1.00 0.00 C ATOM 672 NE1 TRP A 43 2.869 6.183 7.641 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.548 6.067 7.277 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.272 5.946 5.242 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.394 5.974 8.050 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.869 5.854 6.009 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.802 5.868 7.400 1.00 0.00 C ATOM 0 H TRP A 43 4.637 6.523 2.048 1.00 0.00 H new ATOM 0 HA TRP A 43 2.307 7.790 3.081 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.670 5.485 3.433 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.317 5.733 3.978 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.708 6.337 6.472 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.223 6.221 8.597 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.210 5.935 4.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.443 5.985 9.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.830 5.770 5.524 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.713 5.794 7.975 1.00 0.00 H new ATOM 688 N LYS A 44 5.163 8.679 4.439 1.00 0.00 N ATOM 689 CA LYS A 44 5.766 9.698 5.298 1.00 0.00 C ATOM 690 C LYS A 44 5.059 11.057 5.178 1.00 0.00 C ATOM 691 O LYS A 44 5.094 11.859 6.111 1.00 0.00 O ATOM 692 CB LYS A 44 7.248 9.858 4.954 1.00 0.00 C ATOM 693 CG LYS A 44 8.153 8.890 5.697 1.00 0.00 C ATOM 694 CD LYS A 44 8.264 9.250 7.170 1.00 0.00 C ATOM 695 CE LYS A 44 9.213 10.418 7.388 1.00 0.00 C ATOM 696 NZ LYS A 44 8.890 11.171 8.631 1.00 0.00 N ATOM 0 H LYS A 44 5.831 8.033 4.019 1.00 0.00 H new ATOM 0 HA LYS A 44 5.654 9.360 6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.381 9.716 3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.557 10.878 5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.764 7.877 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.144 8.896 5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.278 9.504 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.615 8.385 7.732 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.237 10.048 7.443 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.163 11.091 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.559 11.959 8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.922 11.546 8.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.963 10.535 9.451 1.00 0.00 H new ATOM 710 N GLU A 45 4.415 11.316 4.036 1.00 0.00 N ATOM 711 CA GLU A 45 3.713 12.580 3.840 1.00 0.00 C ATOM 712 C GLU A 45 2.338 12.393 3.180 1.00 0.00 C ATOM 713 O GLU A 45 1.913 13.241 2.395 1.00 0.00 O ATOM 714 CB GLU A 45 4.566 13.526 2.992 1.00 0.00 C ATOM 715 CG GLU A 45 5.131 12.878 1.740 1.00 0.00 C ATOM 716 CD GLU A 45 6.580 12.462 1.902 1.00 0.00 C ATOM 717 OE1 GLU A 45 6.824 11.329 2.365 1.00 0.00 O ATOM 718 OE2 GLU A 45 7.471 13.271 1.565 1.00 0.00 O ATOM 0 H GLU A 45 4.367 10.674 3.245 1.00 0.00 H new ATOM 0 HA GLU A 45 3.546 13.010 4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.962 14.387 2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.389 13.902 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.532 12.003 1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.048 13.575 0.906 1.00 0.00 H new ATOM 725 N LEU A 46 1.635 11.299 3.497 1.00 0.00 N ATOM 726 CA LEU A 46 0.310 11.080 2.901 1.00 0.00 C ATOM 727 C LEU A 46 -0.805 11.590 3.812 1.00 0.00 C ATOM 728 O LEU A 46 -0.690 11.572 5.038 1.00 0.00 O ATOM 729 CB LEU A 46 0.084 9.612 2.470 1.00 0.00 C ATOM 730 CG LEU A 46 -0.142 8.546 3.557 1.00 0.00 C ATOM 731 CD1 LEU A 46 0.592 8.855 4.839 1.00 0.00 C ATOM 732 CD2 LEU A 46 -1.608 8.343 3.850 1.00 0.00 C ATOM 0 H LEU A 46 1.947 10.572 4.141 1.00 0.00 H new ATOM 0 HA LEU A 46 0.277 11.670 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.779 9.593 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.948 9.304 1.881 1.00 0.00 H new ATOM 0 HG LEU A 46 0.268 7.622 3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.396 8.070 5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.663 8.908 4.642 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.248 9.811 5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.723 7.583 4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.043 9.281 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -2.119 8.019 2.943 1.00 0.00 H new ATOM 744 N LYS A 47 -1.876 12.075 3.188 1.00 0.00 N ATOM 745 CA LYS A 47 -3.023 12.631 3.909 1.00 0.00 C ATOM 746 C LYS A 47 -4.131 11.613 4.074 1.00 0.00 C ATOM 747 O LYS A 47 -5.183 11.920 4.635 1.00 0.00 O ATOM 748 CB LYS A 47 -3.554 13.872 3.191 1.00 0.00 C ATOM 749 CG LYS A 47 -2.866 15.160 3.610 1.00 0.00 C ATOM 750 CD LYS A 47 -3.487 15.738 4.871 1.00 0.00 C ATOM 751 CE LYS A 47 -4.901 16.232 4.619 1.00 0.00 C ATOM 752 NZ LYS A 47 -5.415 17.047 5.755 1.00 0.00 N ATOM 0 H LYS A 47 -1.975 12.095 2.173 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.678 12.912 4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.433 13.739 2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.623 13.962 3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.806 14.969 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.934 15.889 2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.500 14.978 5.653 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.873 16.561 5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.920 16.828 3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.560 15.379 4.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.382 17.365 5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.421 16.471 6.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.801 17.875 5.894 1.00 0.00 H new ATOM 766 N ASP A 48 -3.878 10.388 3.651 1.00 0.00 N ATOM 767 CA ASP A 48 -4.849 9.334 3.836 1.00 0.00 C ATOM 768 C ASP A 48 -4.595 8.701 5.196 1.00 0.00 C ATOM 769 O ASP A 48 -5.293 7.786 5.609 1.00 0.00 O ATOM 770 CB ASP A 48 -4.735 8.286 2.726 1.00 0.00 C ATOM 771 CG ASP A 48 -6.084 7.719 2.326 1.00 0.00 C ATOM 772 OD1 ASP A 48 -7.038 7.836 3.123 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.185 7.160 1.214 1.00 0.00 O ATOM 0 H ASP A 48 -3.018 10.104 3.183 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.858 9.744 3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.259 8.735 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.088 7.475 3.060 1.00 0.00 H new ATOM 778 N LYS A 49 -3.560 9.215 5.870 1.00 0.00 N ATOM 779 CA LYS A 49 -3.140 8.736 7.174 1.00 0.00 C ATOM 780 C LYS A 49 -3.826 9.483 8.304 1.00 0.00 C ATOM 781 O LYS A 49 -3.940 8.967 9.407 1.00 0.00 O ATOM 782 CB LYS A 49 -1.628 8.893 7.296 1.00 0.00 C ATOM 783 CG LYS A 49 -1.061 8.435 8.621 1.00 0.00 C ATOM 784 CD LYS A 49 -0.983 9.571 9.626 1.00 0.00 C ATOM 785 CE LYS A 49 0.390 10.223 9.615 1.00 0.00 C ATOM 786 NZ LYS A 49 0.395 11.520 10.347 1.00 0.00 N ATOM 0 H LYS A 49 -2.990 9.983 5.514 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.424 7.687 7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.150 8.329 6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.370 9.941 7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.682 7.635 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.066 8.019 8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.744 10.316 9.396 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.200 9.192 10.625 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.116 9.548 10.068 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.706 10.386 8.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.349 11.932 10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.279 12.174 9.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.118 11.361 11.337 1.00 0.00 H new ATOM 800 N SER A 50 -4.338 10.668 8.031 1.00 0.00 N ATOM 801 CA SER A 50 -5.053 11.395 9.063 1.00 0.00 C ATOM 802 C SER A 50 -6.367 10.676 9.297 1.00 0.00 C ATOM 803 O SER A 50 -6.862 10.575 10.420 1.00 0.00 O ATOM 804 CB SER A 50 -5.296 12.846 8.645 1.00 0.00 C ATOM 805 OG SER A 50 -6.352 13.422 9.395 1.00 0.00 O ATOM 0 H SER A 50 -4.276 11.138 7.128 1.00 0.00 H new ATOM 0 HA SER A 50 -4.465 11.424 9.980 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.385 13.427 8.788 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.536 12.887 7.582 1.00 0.00 H new ATOM 0 HG SER A 50 -6.487 14.350 9.110 1.00 0.00 H new ATOM 811 N LYS A 51 -6.914 10.181 8.197 1.00 0.00 N ATOM 812 CA LYS A 51 -8.179 9.458 8.218 1.00 0.00 C ATOM 813 C LYS A 51 -7.973 7.944 8.328 1.00 0.00 C ATOM 814 O LYS A 51 -8.930 7.204 8.560 1.00 0.00 O ATOM 815 CB LYS A 51 -8.989 9.780 6.961 1.00 0.00 C ATOM 816 CG LYS A 51 -10.355 9.115 6.931 1.00 0.00 C ATOM 817 CD LYS A 51 -11.187 9.602 5.755 1.00 0.00 C ATOM 818 CE LYS A 51 -11.986 8.469 5.132 1.00 0.00 C ATOM 819 NZ LYS A 51 -11.312 7.912 3.926 1.00 0.00 N ATOM 0 H LYS A 51 -6.498 10.268 7.270 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.726 9.784 9.102 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.118 10.860 6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.423 9.467 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.233 8.034 6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.882 9.323 7.862 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.866 10.387 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.533 10.044 5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.127 7.677 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.977 8.831 4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.632 6.935 3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.551 8.491 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.282 7.921 4.069 1.00 0.00 H new ATOM 833 N TRP A 52 -6.736 7.477 8.147 1.00 0.00 N ATOM 834 CA TRP A 52 -6.453 6.041 8.216 1.00 0.00 C ATOM 835 C TRP A 52 -5.587 5.675 9.418 1.00 0.00 C ATOM 836 O TRP A 52 -5.775 4.617 10.018 1.00 0.00 O ATOM 837 CB TRP A 52 -5.755 5.562 6.947 1.00 0.00 C ATOM 838 CG TRP A 52 -6.653 5.486 5.747 1.00 0.00 C ATOM 839 CD1 TRP A 52 -7.772 6.231 5.502 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.501 4.612 4.627 1.00 0.00 C ATOM 841 NE1 TRP A 52 -8.321 5.870 4.296 1.00 0.00 N ATOM 842 CE2 TRP A 52 -7.559 4.877 3.740 1.00 0.00 C ATOM 843 CE3 TRP A 52 -5.569 3.630 4.290 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.710 4.196 2.536 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.717 2.953 3.095 1.00 0.00 C ATOM 846 CH2 TRP A 52 -6.782 3.239 2.230 1.00 0.00 C ATOM 0 H TRP A 52 -5.924 8.063 7.954 1.00 0.00 H new ATOM 0 HA TRP A 52 -7.419 5.546 8.322 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.926 6.234 6.725 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -5.327 4.577 7.130 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -8.166 6.991 6.160 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -9.160 6.276 3.882 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.746 3.403 4.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.530 4.415 1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.001 2.192 2.823 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.872 2.693 1.303 1.00 0.00 H new ATOM 857 N GLU A 53 -4.640 6.539 9.776 1.00 0.00 N ATOM 858 CA GLU A 53 -3.768 6.261 10.914 1.00 0.00 C ATOM 859 C GLU A 53 -4.600 5.885 12.125 1.00 0.00 C ATOM 860 O GLU A 53 -4.160 5.131 12.994 1.00 0.00 O ATOM 861 CB GLU A 53 -2.880 7.468 11.240 1.00 0.00 C ATOM 862 CG GLU A 53 -3.392 8.339 12.381 1.00 0.00 C ATOM 863 CD GLU A 53 -2.943 7.841 13.740 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.718 7.804 13.984 1.00 0.00 O ATOM 865 OE2 GLU A 53 -3.815 7.489 14.561 1.00 0.00 O ATOM 0 H GLU A 53 -4.458 7.424 9.303 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.119 5.426 10.649 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.881 7.111 11.492 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.782 8.083 10.346 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.041 9.361 12.239 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.481 8.368 12.350 1.00 0.00 H new ATOM 872 N ASP A 54 -5.809 6.421 12.171 1.00 0.00 N ATOM 873 CA ASP A 54 -6.702 6.148 13.270 1.00 0.00 C ATOM 874 C ASP A 54 -7.310 4.776 13.132 1.00 0.00 C ATOM 875 O ASP A 54 -7.590 4.128 14.124 1.00 0.00 O ATOM 876 CB ASP A 54 -7.790 7.217 13.379 1.00 0.00 C ATOM 877 CG ASP A 54 -7.218 8.603 13.599 1.00 0.00 C ATOM 878 OD1 ASP A 54 -6.072 8.703 14.086 1.00 0.00 O ATOM 879 OD2 ASP A 54 -7.916 9.591 13.285 1.00 0.00 O ATOM 0 H ASP A 54 -6.188 7.045 11.459 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.119 6.174 14.190 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.390 7.215 12.469 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.459 6.968 14.203 1.00 0.00 H new ATOM 884 N ALA A 55 -7.479 4.307 11.911 1.00 0.00 N ATOM 885 CA ALA A 55 -8.012 2.975 11.716 1.00 0.00 C ATOM 886 C ALA A 55 -7.127 1.988 12.470 1.00 0.00 C ATOM 887 O ALA A 55 -7.608 1.079 13.144 1.00 0.00 O ATOM 888 CB ALA A 55 -8.065 2.634 10.233 1.00 0.00 C ATOM 0 H ALA A 55 -7.260 4.817 11.055 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.030 2.921 12.100 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.468 1.629 10.105 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.705 3.350 9.718 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.060 2.678 9.813 1.00 0.00 H new ATOM 894 N ALA A 56 -5.822 2.175 12.303 1.00 0.00 N ATOM 895 CA ALA A 56 -4.802 1.315 12.905 1.00 0.00 C ATOM 896 C ALA A 56 -4.810 1.322 14.432 1.00 0.00 C ATOM 897 O ALA A 56 -4.860 0.263 15.057 1.00 0.00 O ATOM 898 CB ALA A 56 -3.435 1.739 12.398 1.00 0.00 C ATOM 0 H ALA A 56 -5.436 2.934 11.741 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.034 0.293 12.606 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.669 1.103 12.842 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.403 1.642 11.313 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.250 2.777 12.675 1.00 0.00 H new ATOM 904 N ALA A 57 -4.751 2.505 15.036 1.00 0.00 N ATOM 905 CA ALA A 57 -4.743 2.603 16.495 1.00 0.00 C ATOM 906 C ALA A 57 -6.122 2.313 17.071 1.00 0.00 C ATOM 907 O ALA A 57 -6.255 1.784 18.175 1.00 0.00 O ATOM 908 CB ALA A 57 -4.266 3.980 16.928 1.00 0.00 C ATOM 0 H ALA A 57 -4.708 3.399 14.547 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.052 1.854 16.882 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.265 4.039 18.016 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.256 4.149 16.554 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.934 4.740 16.524 1.00 0.00 H new ATOM 914 N LYS A 58 -7.141 2.678 16.312 1.00 0.00 N ATOM 915 CA LYS A 58 -8.525 2.481 16.723 1.00 0.00 C ATOM 916 C LYS A 58 -8.940 1.024 16.567 1.00 0.00 C ATOM 917 O LYS A 58 -9.694 0.493 17.384 1.00 0.00 O ATOM 918 CB LYS A 58 -9.455 3.398 15.916 1.00 0.00 C ATOM 919 CG LYS A 58 -9.982 2.782 14.626 1.00 0.00 C ATOM 920 CD LYS A 58 -10.964 3.708 13.925 1.00 0.00 C ATOM 921 CE LYS A 58 -10.280 4.962 13.400 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.250 6.066 13.167 1.00 0.00 N ATOM 0 H LYS A 58 -7.036 3.117 15.397 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.608 2.741 17.778 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.302 3.679 16.543 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -8.919 4.316 15.674 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.148 2.563 13.959 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.470 1.833 14.848 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.437 3.178 13.098 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.757 3.989 14.618 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.523 5.288 14.113 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.762 4.731 12.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.745 6.902 12.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.958 5.764 12.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.726 6.304 14.061 1.00 0.00 H new ATOM 936 N ASP A 59 -8.451 0.383 15.513 1.00 0.00 N ATOM 937 CA ASP A 59 -8.781 -1.007 15.256 1.00 0.00 C ATOM 938 C ASP A 59 -8.012 -1.916 16.196 1.00 0.00 C ATOM 939 O ASP A 59 -8.514 -2.951 16.600 1.00 0.00 O ATOM 940 CB ASP A 59 -8.480 -1.373 13.798 1.00 0.00 C ATOM 941 CG ASP A 59 -8.862 -2.803 13.471 1.00 0.00 C ATOM 942 OD1 ASP A 59 -9.848 -3.300 14.053 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.176 -3.423 12.632 1.00 0.00 O ATOM 0 H ASP A 59 -7.826 0.805 14.826 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.848 -1.144 15.433 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.020 -0.695 13.137 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.417 -1.230 13.602 1.00 0.00 H new ATOM 948 N LYS A 60 -6.793 -1.526 16.550 1.00 0.00 N ATOM 949 CA LYS A 60 -5.982 -2.333 17.457 1.00 0.00 C ATOM 950 C LYS A 60 -6.711 -2.491 18.781 1.00 0.00 C ATOM 951 O LYS A 60 -6.549 -3.477 19.499 1.00 0.00 O ATOM 952 CB LYS A 60 -4.598 -1.698 17.665 1.00 0.00 C ATOM 953 CG LYS A 60 -4.544 -0.627 18.752 1.00 0.00 C ATOM 954 CD LYS A 60 -3.472 -0.935 19.786 1.00 0.00 C ATOM 955 CE LYS A 60 -2.209 -0.127 19.539 1.00 0.00 C ATOM 956 NZ LYS A 60 -1.205 -0.892 18.748 1.00 0.00 N ATOM 0 H LYS A 60 -6.348 -0.667 16.228 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.828 -3.318 17.017 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.886 -2.485 17.914 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.270 -1.257 16.723 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.345 0.344 18.298 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.515 -0.556 19.243 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.854 -0.718 20.783 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.235 -1.999 19.760 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.464 0.792 19.011 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.772 0.165 20.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.359 -0.306 18.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.942 -1.756 19.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.612 -1.149 17.826 1.00 0.00 H new ATOM 970 N GLN A 61 -7.506 -1.481 19.080 1.00 0.00 N ATOM 971 CA GLN A 61 -8.275 -1.426 20.290 1.00 0.00 C ATOM 972 C GLN A 61 -9.576 -2.210 20.139 1.00 0.00 C ATOM 973 O GLN A 61 -9.956 -2.967 21.019 1.00 0.00 O ATOM 974 CB GLN A 61 -8.545 0.039 20.644 1.00 0.00 C ATOM 975 CG GLN A 61 -9.971 0.326 21.072 1.00 0.00 C ATOM 976 CD GLN A 61 -10.071 0.772 22.520 1.00 0.00 C ATOM 977 OE1 GLN A 61 -9.218 0.212 23.375 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.905 1.609 22.867 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.631 -0.669 18.475 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.713 -1.888 21.102 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.870 0.337 21.447 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.306 0.659 19.780 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.390 1.099 20.428 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.576 -0.570 20.930 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.540 2.013 22.178 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.961 1.899 23.843 1.00 0.00 H new ATOM 987 N ARG A 62 -10.267 -2.016 19.029 1.00 0.00 N ATOM 988 CA ARG A 62 -11.525 -2.710 18.806 1.00 0.00 C ATOM 989 C ARG A 62 -11.301 -4.190 18.500 1.00 0.00 C ATOM 990 O ARG A 62 -12.215 -5.005 18.627 1.00 0.00 O ATOM 991 CB ARG A 62 -12.300 -2.079 17.653 1.00 0.00 C ATOM 992 CG ARG A 62 -13.095 -3.098 16.855 1.00 0.00 C ATOM 993 CD ARG A 62 -13.840 -2.453 15.699 1.00 0.00 C ATOM 994 NE ARG A 62 -12.947 -2.122 14.592 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.356 -1.593 13.441 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.643 -1.333 13.242 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.477 -1.322 12.486 1.00 0.00 N ATOM 0 H ARG A 62 -9.983 -1.391 18.275 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.103 -2.621 19.726 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.979 -1.323 18.047 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.603 -1.567 16.989 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.422 -3.864 16.471 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.806 -3.599 17.512 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.619 -3.129 15.347 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.337 -1.548 16.048 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.951 -2.307 14.708 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.324 -1.539 13.973 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.951 -0.928 12.358 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.487 -1.519 12.633 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.791 -0.917 11.604 1.00 0.00 H new ATOM 1011 N TYR A 63 -10.093 -4.522 18.085 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.755 -5.896 17.743 1.00 0.00 C ATOM 1013 C TYR A 63 -9.391 -6.634 19.003 1.00 0.00 C ATOM 1014 O TYR A 63 -9.951 -7.681 19.321 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.592 -5.933 16.751 1.00 0.00 C ATOM 1016 CG TYR A 63 -8.809 -6.888 15.597 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.517 -6.493 14.469 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.309 -8.184 15.635 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -9.719 -7.361 13.412 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.507 -9.058 14.584 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.213 -8.643 13.475 1.00 0.00 C ATOM 1022 OH TYR A 63 -9.413 -9.510 12.426 1.00 0.00 O ATOM 0 H TYR A 63 -9.326 -3.859 17.975 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.613 -6.374 17.271 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.431 -4.930 16.356 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.683 -6.217 17.281 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -9.916 -5.491 14.417 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.756 -8.514 16.502 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -10.270 -7.037 12.541 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.111 -10.062 14.631 1.00 0.00 H new ATOM 0 HH TYR A 63 -8.992 -10.371 12.629 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.451 -6.059 19.723 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.007 -6.632 20.959 1.00 0.00 C ATOM 1034 C HIS A 64 -9.141 -6.552 21.995 1.00 0.00 C ATOM 1035 O HIS A 64 -9.142 -7.260 22.989 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.752 -5.881 21.421 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.053 -4.698 22.261 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.107 -3.884 21.997 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.443 -4.194 23.350 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.152 -2.917 22.877 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.150 -3.076 23.723 1.00 0.00 N ATOM 0 H HIS A 64 -7.982 -5.191 19.465 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.751 -7.684 20.834 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.114 -6.564 21.982 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.185 -5.562 20.546 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -8.765 -4.008 21.228 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.565 -4.592 23.838 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.884 -2.123 22.907 1.00 0.00 H new