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 : amide:sc= -1.8 K(o=-15,f=-12) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -13.4! C(o=-15!,f=-14!) USER MOD Set 2.1: A 13 MET CE :methyl -126:sc= -5.72! (180deg=-12.6!) USER MOD Set 2.2: A 17 ASN : amide:sc= -3.29! K(o=-9!,f=-7.6) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.963 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+ 145:sc= -0.484 (180deg=-1.92!) USER MOD Single : A 27 ASN : amide:sc= -5.9 X(o=-5.9,f=-5.4!) USER MOD Single : A 31 LYS NZ :NH3+ 144:sc= -0.0016 (180deg=-0.324) USER MOD Single : A 33 THR OG1 : rot -179:sc= -3.21 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -174:sc= -9.59! (180deg=-10.1!) USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= -0.0132 (180deg=-0.238) 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+ -171:sc= 0.261 (180deg=0.243) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0243) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.595 -6.456 14.390 1.00 0.00 N ATOM 108 CA ALA A 8 -5.650 -5.166 13.721 1.00 0.00 C ATOM 109 C ALA A 8 -4.431 -4.854 12.860 1.00 0.00 C ATOM 110 O ALA A 8 -3.389 -5.505 12.948 1.00 0.00 O ATOM 111 CB ALA A 8 -5.873 -4.084 14.750 1.00 0.00 C ATOM 0 HA ALA A 8 -6.485 -5.207 13.022 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.915 -3.114 14.255 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.812 -4.266 15.272 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.052 -4.090 15.468 1.00 0.00 H new ATOM 117 N THR A 9 -4.619 -3.859 11.998 1.00 0.00 N ATOM 118 CA THR A 9 -3.609 -3.409 11.046 1.00 0.00 C ATOM 119 C THR A 9 -2.965 -2.085 11.472 1.00 0.00 C ATOM 120 O THR A 9 -3.664 -1.112 11.732 1.00 0.00 O ATOM 121 CB THR A 9 -4.298 -3.218 9.701 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.582 -3.819 9.698 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.530 -3.795 8.555 1.00 0.00 C ATOM 0 H THR A 9 -5.492 -3.334 11.941 1.00 0.00 H new ATOM 0 HA THR A 9 -2.816 -4.155 10.994 1.00 0.00 H new ATOM 0 HB THR A 9 -4.368 -2.138 9.569 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.005 -3.682 8.825 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.077 -3.624 7.628 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.553 -3.316 8.494 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.400 -4.866 8.707 1.00 0.00 H new ATOM 131 N THR A 10 -1.632 -2.046 11.526 1.00 0.00 N ATOM 132 CA THR A 10 -0.910 -0.836 11.901 1.00 0.00 C ATOM 133 C THR A 10 -1.182 0.277 10.914 1.00 0.00 C ATOM 134 O THR A 10 -1.492 0.025 9.751 1.00 0.00 O ATOM 135 CB THR A 10 0.595 -1.116 11.973 1.00 0.00 C ATOM 136 OG1 THR A 10 0.893 -2.406 11.468 1.00 0.00 O ATOM 137 CG2 THR A 10 1.151 -1.036 13.379 1.00 0.00 C ATOM 0 H THR A 10 -1.032 -2.843 11.313 1.00 0.00 H new ATOM 0 HA THR A 10 -1.260 -0.521 12.884 1.00 0.00 H new ATOM 0 HB THR A 10 1.061 -0.338 11.368 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.859 -2.563 11.522 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.221 -1.244 13.360 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.983 -0.037 13.780 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.650 -1.769 14.011 1.00 0.00 H new ATOM 145 N ALA A 11 -1.050 1.512 11.383 1.00 0.00 N ATOM 146 CA ALA A 11 -1.258 2.677 10.542 1.00 0.00 C ATOM 147 C ALA A 11 -0.586 2.444 9.208 1.00 0.00 C ATOM 148 O ALA A 11 -1.140 2.728 8.147 1.00 0.00 O ATOM 149 CB ALA A 11 -0.694 3.920 11.213 1.00 0.00 C ATOM 0 H ALA A 11 -0.798 1.730 12.347 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.326 2.832 10.388 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.857 4.786 10.571 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.195 4.077 12.168 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.375 3.789 11.381 1.00 0.00 H new ATOM 155 N PHE A 12 0.629 1.921 9.289 1.00 0.00 N ATOM 156 CA PHE A 12 1.433 1.631 8.113 1.00 0.00 C ATOM 157 C PHE A 12 0.885 0.442 7.346 1.00 0.00 C ATOM 158 O PHE A 12 1.052 0.334 6.136 1.00 0.00 O ATOM 159 CB PHE A 12 2.858 1.316 8.546 1.00 0.00 C ATOM 160 CG PHE A 12 3.861 1.434 7.435 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.793 2.480 6.528 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.863 0.492 7.292 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.710 2.581 5.502 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.784 0.588 6.267 1.00 0.00 C ATOM 165 CZ PHE A 12 5.706 1.634 5.370 1.00 0.00 C ATOM 0 H PHE A 12 1.084 1.686 10.171 1.00 0.00 H new ATOM 0 HA PHE A 12 1.409 2.506 7.463 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.141 1.991 9.354 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.892 0.304 8.949 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.015 3.223 6.625 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.926 -0.329 7.991 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.649 3.401 4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.563 -0.153 6.168 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.423 1.712 4.566 1.00 0.00 H new ATOM 175 N MET A 13 0.254 -0.462 8.066 1.00 0.00 N ATOM 176 CA MET A 13 -0.295 -1.651 7.471 1.00 0.00 C ATOM 177 C MET A 13 -1.632 -1.330 6.827 1.00 0.00 C ATOM 178 O MET A 13 -1.787 -1.456 5.614 1.00 0.00 O ATOM 179 CB MET A 13 -0.442 -2.736 8.555 1.00 0.00 C ATOM 180 CG MET A 13 -0.277 -4.186 8.090 1.00 0.00 C ATOM 181 SD MET A 13 0.635 -4.374 6.547 1.00 0.00 S ATOM 182 CE MET A 13 -0.631 -3.864 5.395 1.00 0.00 C ATOM 0 H MET A 13 0.111 -0.390 9.073 1.00 0.00 H new ATOM 0 HA MET A 13 0.371 -2.025 6.694 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.293 -2.541 9.336 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.427 -2.633 9.011 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.234 -4.749 8.871 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.265 -4.631 7.971 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.771 -4.639 4.641 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.567 -3.705 5.930 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.329 -2.936 4.909 1.00 0.00 H new ATOM 192 N LEU A 14 -2.611 -0.943 7.637 1.00 0.00 N ATOM 193 CA LEU A 14 -3.934 -0.651 7.121 1.00 0.00 C ATOM 194 C LEU A 14 -3.908 0.300 5.930 1.00 0.00 C ATOM 195 O LEU A 14 -4.760 0.205 5.046 1.00 0.00 O ATOM 196 CB LEU A 14 -4.875 -0.206 8.265 1.00 0.00 C ATOM 197 CG LEU A 14 -5.064 1.284 8.585 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.179 1.662 9.738 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.821 2.208 7.416 1.00 0.00 C ATOM 0 H LEU A 14 -2.511 -0.826 8.645 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.351 -1.572 6.713 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.861 -0.616 8.048 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.523 -0.689 9.177 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.115 1.412 8.844 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.311 2.719 9.967 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.444 1.066 10.611 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.138 1.476 9.474 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.976 3.240 7.730 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.797 2.086 7.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.514 1.966 6.610 1.00 0.00 H new ATOM 211 N TRP A 15 -2.928 1.198 5.878 1.00 0.00 N ATOM 212 CA TRP A 15 -2.834 2.116 4.752 1.00 0.00 C ATOM 213 C TRP A 15 -2.071 1.445 3.635 1.00 0.00 C ATOM 214 O TRP A 15 -2.449 1.526 2.469 1.00 0.00 O ATOM 215 CB TRP A 15 -2.137 3.426 5.121 1.00 0.00 C ATOM 216 CG TRP A 15 -1.251 3.932 4.016 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.565 4.844 3.049 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.090 3.516 3.753 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.495 5.019 2.200 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.535 4.213 2.612 1.00 0.00 C ATOM 221 CE3 TRP A 15 0.962 2.625 4.373 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.820 4.025 2.090 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.221 2.458 3.842 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.624 3.147 2.728 1.00 0.00 C ATOM 0 H TRP A 15 -2.203 1.308 6.587 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.849 2.363 4.441 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.888 4.181 5.356 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.542 3.277 6.022 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.513 5.353 2.963 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.472 5.646 1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.657 2.076 5.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.155 4.560 1.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.906 1.769 4.314 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.621 2.982 2.346 1.00 0.00 H new ATOM 235 N LEU A 16 -1.003 0.752 4.009 1.00 0.00 N ATOM 236 CA LEU A 16 -0.212 0.044 3.030 1.00 0.00 C ATOM 237 C LEU A 16 -1.021 -1.079 2.446 1.00 0.00 C ATOM 238 O LEU A 16 -0.648 -1.649 1.454 1.00 0.00 O ATOM 239 CB LEU A 16 1.058 -0.553 3.613 1.00 0.00 C ATOM 240 CG LEU A 16 1.894 -1.300 2.578 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.422 -0.323 1.552 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.036 -2.052 3.242 1.00 0.00 C ATOM 0 H LEU A 16 -0.674 0.670 4.971 1.00 0.00 H new ATOM 0 HA LEU A 16 0.070 0.776 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.659 0.243 4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.795 -1.236 4.421 1.00 0.00 H new ATOM 0 HG LEU A 16 1.261 -2.034 2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.019 -0.858 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.586 0.170 1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.042 0.425 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.617 -2.576 2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.679 -1.346 3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.632 -2.774 3.952 1.00 0.00 H new ATOM 254 N ASN A 17 -2.124 -1.393 3.077 1.00 0.00 N ATOM 255 CA ASN A 17 -2.987 -2.452 2.624 1.00 0.00 C ATOM 256 C ASN A 17 -3.765 -1.991 1.396 1.00 0.00 C ATOM 257 O ASN A 17 -3.709 -2.589 0.291 1.00 0.00 O ATOM 258 CB ASN A 17 -3.953 -2.770 3.778 1.00 0.00 C ATOM 259 CG ASN A 17 -3.915 -4.218 4.211 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.696 -5.121 3.404 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.133 -4.440 5.501 1.00 0.00 N ATOM 0 H ASN A 17 -2.449 -0.920 3.921 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.414 -3.337 2.347 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.709 -2.137 4.631 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.968 -2.516 3.473 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.124 -5.394 5.863 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.310 -3.657 6.130 1.00 0.00 H new ATOM 268 N ASP A 18 -4.392 -0.844 1.587 1.00 0.00 N ATOM 269 CA ASP A 18 -5.146 -0.198 0.545 1.00 0.00 C ATOM 270 C ASP A 18 -4.217 0.393 -0.485 1.00 0.00 C ATOM 271 O ASP A 18 -4.594 0.571 -1.643 1.00 0.00 O ATOM 272 CB ASP A 18 -6.046 0.891 1.131 1.00 0.00 C ATOM 273 CG ASP A 18 -7.323 0.329 1.725 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.277 -0.163 2.872 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.367 0.382 1.044 1.00 0.00 O ATOM 0 H ASP A 18 -4.388 -0.339 2.473 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.775 -0.945 0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.499 1.435 1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.297 1.610 0.351 1.00 0.00 H new ATOM 280 N THR A 19 -2.994 0.699 -0.071 1.00 0.00 N ATOM 281 CA THR A 19 -2.016 1.267 -0.960 1.00 0.00 C ATOM 282 C THR A 19 -1.014 0.217 -1.395 1.00 0.00 C ATOM 283 O THR A 19 -0.387 0.369 -2.426 1.00 0.00 O ATOM 284 CB THR A 19 -1.319 2.417 -0.253 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.661 3.658 -0.844 1.00 0.00 O ATOM 286 CG2 THR A 19 0.191 2.319 -0.226 1.00 0.00 C ATOM 0 H THR A 19 -2.664 0.558 0.884 1.00 0.00 H new ATOM 0 HA THR A 19 -2.512 1.640 -1.856 1.00 0.00 H new ATOM 0 HB THR A 19 -1.673 2.352 0.776 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.202 4.383 -0.371 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.602 3.182 0.298 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.487 1.406 0.290 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.573 2.299 -1.247 1.00 0.00 H new ATOM 294 N ARG A 20 -0.875 -0.864 -0.619 1.00 0.00 N ATOM 295 CA ARG A 20 0.053 -1.931 -0.991 1.00 0.00 C ATOM 296 C ARG A 20 -0.293 -2.346 -2.380 1.00 0.00 C ATOM 297 O ARG A 20 0.569 -2.637 -3.210 1.00 0.00 O ATOM 298 CB ARG A 20 -0.049 -3.144 -0.050 1.00 0.00 C ATOM 299 CG ARG A 20 -0.019 -4.483 -0.763 1.00 0.00 C ATOM 300 CD ARG A 20 0.392 -5.609 0.174 1.00 0.00 C ATOM 301 NE ARG A 20 -0.761 -6.233 0.818 1.00 0.00 N ATOM 302 CZ ARG A 20 -1.577 -7.091 0.209 1.00 0.00 C ATOM 303 NH1 ARG A 20 -1.370 -7.427 -1.059 1.00 0.00 N ATOM 304 NH2 ARG A 20 -2.602 -7.612 0.868 1.00 0.00 N ATOM 0 H ARG A 20 -1.383 -1.020 0.252 1.00 0.00 H new ATOM 0 HA ARG A 20 1.076 -1.561 -0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.773 -3.106 0.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.973 -3.070 0.523 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.004 -4.696 -1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.677 -4.434 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.946 -6.362 -0.386 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.066 -5.218 0.937 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.952 -5.998 1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.583 -7.027 -1.571 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.998 -8.085 -1.521 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.766 -7.356 1.842 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.227 -8.269 0.402 1.00 0.00 H new ATOM 318 N GLU A 21 -1.580 -2.322 -2.624 1.00 0.00 N ATOM 319 CA GLU A 21 -2.069 -2.653 -3.952 1.00 0.00 C ATOM 320 C GLU A 21 -1.617 -1.556 -4.924 1.00 0.00 C ATOM 321 O GLU A 21 -1.271 -1.811 -6.082 1.00 0.00 O ATOM 322 CB GLU A 21 -3.599 -2.794 -3.933 1.00 0.00 C ATOM 323 CG GLU A 21 -4.310 -2.135 -5.104 1.00 0.00 C ATOM 324 CD GLU A 21 -5.706 -2.682 -5.325 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.599 -2.375 -4.507 1.00 0.00 O ATOM 326 OE2 GLU A 21 -5.906 -3.417 -6.314 1.00 0.00 O ATOM 0 H GLU A 21 -2.299 -2.083 -1.941 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.660 -3.608 -4.280 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.853 -3.854 -3.921 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.979 -2.364 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.369 -1.061 -4.930 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.720 -2.279 -6.009 1.00 0.00 H new ATOM 333 N SER A 22 -1.657 -0.327 -4.421 1.00 0.00 N ATOM 334 CA SER A 22 -1.299 0.852 -5.202 1.00 0.00 C ATOM 335 C SER A 22 0.200 0.925 -5.478 1.00 0.00 C ATOM 336 O SER A 22 0.647 1.654 -6.359 1.00 0.00 O ATOM 337 CB SER A 22 -1.755 2.122 -4.483 1.00 0.00 C ATOM 338 OG SER A 22 -2.186 3.106 -5.407 1.00 0.00 O ATOM 0 H SER A 22 -1.938 -0.120 -3.463 1.00 0.00 H new ATOM 0 HA SER A 22 -1.809 0.770 -6.162 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.567 1.883 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.936 2.517 -3.882 1.00 0.00 H new ATOM 0 HG SER A 22 -2.474 3.907 -4.921 1.00 0.00 H new ATOM 344 N ILE A 23 0.964 0.190 -4.692 1.00 0.00 N ATOM 345 CA ILE A 23 2.409 0.182 -4.813 1.00 0.00 C ATOM 346 C ILE A 23 2.873 -0.783 -5.879 1.00 0.00 C ATOM 347 O ILE A 23 3.782 -0.479 -6.652 1.00 0.00 O ATOM 348 CB ILE A 23 3.071 -0.200 -3.490 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.321 0.456 -2.332 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.538 0.201 -3.511 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.182 0.820 -1.145 1.00 0.00 C ATOM 0 H ILE A 23 0.602 -0.415 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 23 2.702 1.194 -5.092 1.00 0.00 H new ATOM 0 HB ILE A 23 3.025 -1.280 -3.351 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.832 1.359 -2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.534 -0.220 -1.998 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.004 -0.074 -2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.044 -0.313 -4.328 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.619 1.278 -3.655 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.563 1.279 -0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.651 -0.080 -0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.954 1.523 -1.457 1.00 0.00 H new ATOM 363 N LYS A 24 2.259 -1.951 -5.919 1.00 0.00 N ATOM 364 CA LYS A 24 2.642 -2.939 -6.901 1.00 0.00 C ATOM 365 C LYS A 24 2.242 -2.479 -8.298 1.00 0.00 C ATOM 366 O LYS A 24 2.894 -2.820 -9.284 1.00 0.00 O ATOM 367 CB LYS A 24 2.031 -4.297 -6.580 1.00 0.00 C ATOM 368 CG LYS A 24 3.020 -5.444 -6.696 1.00 0.00 C ATOM 369 CD LYS A 24 3.695 -5.739 -5.365 1.00 0.00 C ATOM 370 CE LYS A 24 3.313 -7.115 -4.840 1.00 0.00 C ATOM 371 NZ LYS A 24 3.366 -8.154 -5.907 1.00 0.00 N ATOM 0 H LYS A 24 1.505 -2.233 -5.292 1.00 0.00 H new ATOM 0 HA LYS A 24 3.726 -3.049 -6.871 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.627 -4.276 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.194 -4.479 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.503 -6.337 -7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.776 -5.199 -7.442 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.777 -5.681 -5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.413 -4.979 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.986 -7.393 -4.029 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.308 -7.077 -4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.688 -9.055 -5.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.419 -8.279 -6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.029 -7.855 -6.651 1.00 0.00 H new ATOM 385 N ARG A 25 1.177 -1.682 -8.378 1.00 0.00 N ATOM 386 CA ARG A 25 0.719 -1.161 -9.666 1.00 0.00 C ATOM 387 C ARG A 25 1.697 -0.096 -10.165 1.00 0.00 C ATOM 388 O ARG A 25 2.140 -0.121 -11.313 1.00 0.00 O ATOM 389 CB ARG A 25 -0.700 -0.590 -9.548 1.00 0.00 C ATOM 390 CG ARG A 25 -0.763 0.812 -8.961 1.00 0.00 C ATOM 391 CD ARG A 25 -2.190 1.329 -8.902 1.00 0.00 C ATOM 392 NE ARG A 25 -3.101 0.349 -8.320 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.418 0.351 -8.514 1.00 0.00 C ATOM 394 NH1 ARG A 25 -4.984 1.290 -9.263 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.172 -0.585 -7.956 1.00 0.00 N ATOM 0 H ARG A 25 0.620 -1.385 -7.576 1.00 0.00 H new ATOM 0 HA ARG A 25 0.688 -1.977 -10.389 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.158 -0.578 -10.537 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.298 -1.258 -8.928 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.335 0.807 -7.958 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.155 1.487 -9.563 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.220 2.246 -8.314 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.525 1.584 -9.907 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.705 -0.382 -7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.409 2.015 -9.693 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.994 1.287 -9.408 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.743 -1.307 -7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.181 -0.583 -8.105 1.00 0.00 H new ATOM 409 N GLU A 26 2.040 0.826 -9.271 1.00 0.00 N ATOM 410 CA GLU A 26 2.983 1.885 -9.596 1.00 0.00 C ATOM 411 C GLU A 26 4.371 1.283 -9.776 1.00 0.00 C ATOM 412 O GLU A 26 5.274 1.920 -10.318 1.00 0.00 O ATOM 413 CB GLU A 26 2.990 2.990 -8.533 1.00 0.00 C ATOM 414 CG GLU A 26 3.123 2.487 -7.108 1.00 0.00 C ATOM 415 CD GLU A 26 4.457 2.846 -6.484 1.00 0.00 C ATOM 416 OE1 GLU A 26 5.397 3.172 -7.239 1.00 0.00 O ATOM 417 OE2 GLU A 26 4.559 2.807 -5.241 1.00 0.00 O ATOM 0 H GLU A 26 1.678 0.859 -8.318 1.00 0.00 H new ATOM 0 HA GLU A 26 2.671 2.355 -10.529 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.813 3.674 -8.742 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.068 3.565 -8.618 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.319 2.905 -6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.001 1.404 -7.096 1.00 0.00 H new ATOM 424 N ASN A 27 4.515 0.023 -9.355 1.00 0.00 N ATOM 425 CA ASN A 27 5.759 -0.703 -9.501 1.00 0.00 C ATOM 426 C ASN A 27 5.458 -2.172 -9.797 1.00 0.00 C ATOM 427 O ASN A 27 5.655 -3.040 -8.948 1.00 0.00 O ATOM 428 CB ASN A 27 6.626 -0.576 -8.247 1.00 0.00 C ATOM 429 CG ASN A 27 6.756 0.854 -7.763 1.00 0.00 C ATOM 430 OD1 ASN A 27 6.956 1.775 -8.556 1.00 0.00 O ATOM 431 ND2 ASN A 27 6.651 1.046 -6.453 1.00 0.00 N ATOM 0 H ASN A 27 3.771 -0.511 -8.907 1.00 0.00 H new ATOM 0 HA ASN A 27 6.318 -0.273 -10.332 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.198 -1.186 -7.452 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.619 -0.975 -8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.736 1.986 -6.067 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.485 0.253 -5.833 1.00 0.00 H new ATOM 438 N PRO A 28 4.943 -2.461 -11.009 1.00 0.00 N ATOM 439 CA PRO A 28 4.575 -3.824 -11.426 1.00 0.00 C ATOM 440 C PRO A 28 5.773 -4.755 -11.599 1.00 0.00 C ATOM 441 O PRO A 28 5.859 -5.487 -12.586 1.00 0.00 O ATOM 442 CB PRO A 28 3.870 -3.619 -12.776 1.00 0.00 C ATOM 443 CG PRO A 28 3.577 -2.160 -12.858 1.00 0.00 C ATOM 444 CD PRO A 28 4.651 -1.479 -12.063 1.00 0.00 C ATOM 0 HA PRO A 28 3.958 -4.306 -10.667 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.505 -3.938 -13.602 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.954 -4.207 -12.833 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.581 -1.818 -13.893 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.590 -1.937 -12.453 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.530 -1.263 -12.671 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.309 -0.530 -11.649 1.00 0.00 H new ATOM 452 N GLY A 29 6.688 -4.733 -10.640 1.00 0.00 N ATOM 453 CA GLY A 29 7.856 -5.588 -10.714 1.00 0.00 C ATOM 454 C GLY A 29 8.638 -5.615 -9.415 1.00 0.00 C ATOM 455 O GLY A 29 9.805 -6.004 -9.397 1.00 0.00 O ATOM 0 H GLY A 29 6.643 -4.139 -9.812 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.545 -6.601 -10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.505 -5.242 -11.518 1.00 0.00 H new ATOM 459 N ILE A 30 8.000 -5.193 -8.325 1.00 0.00 N ATOM 460 CA ILE A 30 8.656 -5.166 -7.036 1.00 0.00 C ATOM 461 C ILE A 30 8.483 -6.480 -6.291 1.00 0.00 C ATOM 462 O ILE A 30 8.409 -7.551 -6.893 1.00 0.00 O ATOM 463 CB ILE A 30 8.152 -3.990 -6.168 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.732 -4.233 -5.622 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.193 -2.717 -6.971 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.114 -3.010 -4.970 1.00 0.00 C ATOM 0 H ILE A 30 7.033 -4.868 -8.317 1.00 0.00 H new ATOM 0 HA ILE A 30 9.719 -5.020 -7.227 1.00 0.00 H new ATOM 0 HB ILE A 30 8.814 -3.905 -5.306 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.089 -4.563 -6.438 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.765 -5.044 -4.895 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.837 -1.889 -6.358 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.217 -2.520 -7.289 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.554 -2.819 -7.848 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.115 -3.256 -4.609 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.734 -2.692 -4.132 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.048 -2.203 -5.700 1.00 0.00 H new ATOM 478 N LYS A 31 8.439 -6.380 -4.978 1.00 0.00 N ATOM 479 CA LYS A 31 8.300 -7.510 -4.117 1.00 0.00 C ATOM 480 C LYS A 31 7.594 -7.096 -2.848 1.00 0.00 C ATOM 481 O LYS A 31 7.686 -5.956 -2.402 1.00 0.00 O ATOM 482 CB LYS A 31 9.681 -8.080 -3.816 1.00 0.00 C ATOM 483 CG LYS A 31 10.522 -7.205 -2.902 1.00 0.00 C ATOM 484 CD LYS A 31 11.843 -7.872 -2.555 1.00 0.00 C ATOM 485 CE LYS A 31 12.697 -8.095 -3.791 1.00 0.00 C ATOM 486 NZ LYS A 31 12.569 -9.484 -4.312 1.00 0.00 N ATOM 0 H LYS A 31 8.501 -5.491 -4.482 1.00 0.00 H new ATOM 0 HA LYS A 31 7.702 -8.282 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.566 -9.062 -3.358 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.215 -8.227 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.713 -6.248 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.968 -6.994 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.388 -7.253 -1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.652 -8.828 -2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.404 -7.388 -4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.741 -7.892 -3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.608 -9.470 -5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.349 -10.066 -3.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.661 -9.888 -4.005 1.00 0.00 H new ATOM 500 N VAL A 32 6.905 -8.050 -2.284 1.00 0.00 N ATOM 501 CA VAL A 32 6.164 -7.884 -1.049 1.00 0.00 C ATOM 502 C VAL A 32 6.860 -6.927 -0.074 1.00 0.00 C ATOM 503 O VAL A 32 6.211 -6.196 0.675 1.00 0.00 O ATOM 504 CB VAL A 32 6.013 -9.266 -0.382 1.00 0.00 C ATOM 505 CG1 VAL A 32 6.788 -10.324 -1.157 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.478 -9.241 1.058 1.00 0.00 C ATOM 0 H VAL A 32 6.837 -8.990 -2.675 1.00 0.00 H new ATOM 0 HA VAL A 32 5.193 -7.451 -1.291 1.00 0.00 H new ATOM 0 HB VAL A 32 4.953 -9.519 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.669 -11.292 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.406 -10.381 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.845 -10.057 -1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.357 -10.232 1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.529 -8.953 1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.884 -8.520 1.620 1.00 0.00 H new ATOM 516 N THR A 33 8.182 -6.984 -0.069 1.00 0.00 N ATOM 517 CA THR A 33 8.992 -6.169 0.844 1.00 0.00 C ATOM 518 C THR A 33 9.254 -4.761 0.313 1.00 0.00 C ATOM 519 O THR A 33 9.473 -3.826 1.091 1.00 0.00 O ATOM 520 CB THR A 33 10.322 -6.866 1.141 1.00 0.00 C ATOM 521 OG1 THR A 33 10.956 -7.279 -0.056 1.00 0.00 O ATOM 522 CG2 THR A 33 10.175 -8.082 2.029 1.00 0.00 C ATOM 0 H THR A 33 8.726 -7.586 -0.687 1.00 0.00 H new ATOM 0 HA THR A 33 8.414 -6.064 1.762 1.00 0.00 H new ATOM 0 HB THR A 33 10.923 -6.124 1.666 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.797 -7.734 0.159 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.155 -8.528 2.200 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.740 -7.785 2.983 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.524 -8.810 1.544 1.00 0.00 H new ATOM 530 N GLU A 34 9.192 -4.586 -0.999 1.00 0.00 N ATOM 531 CA GLU A 34 9.391 -3.271 -1.581 1.00 0.00 C ATOM 532 C GLU A 34 8.159 -2.424 -1.320 1.00 0.00 C ATOM 533 O GLU A 34 8.246 -1.215 -1.153 1.00 0.00 O ATOM 534 CB GLU A 34 9.660 -3.377 -3.085 1.00 0.00 C ATOM 535 CG GLU A 34 9.343 -2.107 -3.867 1.00 0.00 C ATOM 536 CD GLU A 34 10.436 -1.736 -4.851 1.00 0.00 C ATOM 537 OE1 GLU A 34 11.600 -2.126 -4.621 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.128 -1.052 -5.850 1.00 0.00 O ATOM 0 H GLU A 34 9.008 -5.330 -1.672 1.00 0.00 H new ATOM 0 HA GLU A 34 10.261 -2.802 -1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.708 -3.633 -3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.069 -4.198 -3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.405 -2.242 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.194 -1.283 -3.169 1.00 0.00 H new ATOM 545 N ILE A 35 7.009 -3.079 -1.286 1.00 0.00 N ATOM 546 CA ILE A 35 5.756 -2.403 -1.040 1.00 0.00 C ATOM 547 C ILE A 35 5.766 -1.813 0.355 1.00 0.00 C ATOM 548 O ILE A 35 5.266 -0.715 0.592 1.00 0.00 O ATOM 549 CB ILE A 35 4.569 -3.376 -1.162 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.633 -4.145 -2.480 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.254 -2.631 -1.047 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.166 -5.576 -2.356 1.00 0.00 C ATOM 0 H ILE A 35 6.923 -4.086 -1.427 1.00 0.00 H new ATOM 0 HA ILE A 35 5.642 -1.615 -1.785 1.00 0.00 H new ATOM 0 HB ILE A 35 4.632 -4.093 -0.343 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.021 -3.633 -3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.658 -4.135 -2.850 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.427 -3.336 -1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.202 -2.131 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.185 -1.889 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.236 -6.067 -3.327 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.793 -6.102 -1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.131 -5.593 -2.015 1.00 0.00 H new ATOM 564 N ALA A 36 6.342 -2.570 1.278 1.00 0.00 N ATOM 565 CA ALA A 36 6.416 -2.152 2.660 1.00 0.00 C ATOM 566 C ALA A 36 7.390 -0.997 2.862 1.00 0.00 C ATOM 567 O ALA A 36 7.251 -0.223 3.809 1.00 0.00 O ATOM 568 CB ALA A 36 6.797 -3.328 3.547 1.00 0.00 C ATOM 0 H ALA A 36 6.765 -3.479 1.088 1.00 0.00 H new ATOM 0 HA ALA A 36 5.427 -1.793 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.849 -2.999 4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.047 -4.113 3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.768 -3.716 3.240 1.00 0.00 H new ATOM 574 N LYS A 37 8.385 -0.887 1.989 1.00 0.00 N ATOM 575 CA LYS A 37 9.379 0.177 2.111 1.00 0.00 C ATOM 576 C LYS A 37 8.995 1.414 1.302 1.00 0.00 C ATOM 577 O LYS A 37 9.026 2.544 1.810 1.00 0.00 O ATOM 578 CB LYS A 37 10.750 -0.330 1.661 1.00 0.00 C ATOM 579 CG LYS A 37 11.275 -1.488 2.494 1.00 0.00 C ATOM 580 CD LYS A 37 11.715 -1.027 3.873 1.00 0.00 C ATOM 581 CE LYS A 37 11.383 -2.060 4.938 1.00 0.00 C ATOM 582 NZ LYS A 37 10.053 -1.810 5.558 1.00 0.00 N ATOM 0 H LYS A 37 8.526 -1.513 1.196 1.00 0.00 H new ATOM 0 HA LYS A 37 9.420 0.466 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.688 -0.642 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.465 0.492 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.499 -2.247 2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.115 -1.956 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.789 -0.839 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.227 -0.083 4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.395 -3.056 4.494 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.152 -2.045 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.864 -2.536 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.049 -0.870 6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.316 -1.849 4.826 1.00 0.00 H new ATOM 596 N LYS A 38 8.637 1.209 0.041 1.00 0.00 N ATOM 597 CA LYS A 38 8.262 2.311 -0.825 1.00 0.00 C ATOM 598 C LYS A 38 6.938 2.910 -0.427 1.00 0.00 C ATOM 599 O LYS A 38 6.606 4.026 -0.824 1.00 0.00 O ATOM 600 CB LYS A 38 8.221 1.855 -2.266 1.00 0.00 C ATOM 601 CG LYS A 38 9.534 2.098 -2.956 1.00 0.00 C ATOM 602 CD LYS A 38 9.387 3.088 -4.096 1.00 0.00 C ATOM 603 CE LYS A 38 10.296 2.738 -5.263 1.00 0.00 C ATOM 604 NZ LYS A 38 9.891 3.440 -6.513 1.00 0.00 N ATOM 0 H LYS A 38 8.599 0.291 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 38 9.019 3.087 -0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.978 0.793 -2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.427 2.384 -2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.260 2.475 -2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.925 1.155 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.351 3.104 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.621 4.091 -3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.324 3.003 -5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.276 1.661 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.536 3.175 -7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.919 3.168 -6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.935 4.468 -6.364 1.00 0.00 H new ATOM 618 N GLY A 39 6.207 2.201 0.402 1.00 0.00 N ATOM 619 CA GLY A 39 4.980 2.742 0.874 1.00 0.00 C ATOM 620 C GLY A 39 5.296 3.743 1.957 1.00 0.00 C ATOM 621 O GLY A 39 4.627 4.763 2.114 1.00 0.00 O ATOM 0 H GLY A 39 6.443 1.272 0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.437 3.221 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.339 1.950 1.262 1.00 0.00 H new ATOM 625 N GLY A 40 6.347 3.436 2.700 1.00 0.00 N ATOM 626 CA GLY A 40 6.785 4.297 3.780 1.00 0.00 C ATOM 627 C GLY A 40 7.150 5.675 3.301 1.00 0.00 C ATOM 628 O GLY A 40 6.766 6.671 3.908 1.00 0.00 O ATOM 0 H GLY A 40 6.911 2.596 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.993 4.372 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.646 3.847 4.274 1.00 0.00 H new ATOM 632 N GLU A 41 7.891 5.742 2.204 1.00 0.00 N ATOM 633 CA GLU A 41 8.289 7.031 1.659 1.00 0.00 C ATOM 634 C GLU A 41 7.062 7.880 1.340 1.00 0.00 C ATOM 635 O GLU A 41 7.020 9.070 1.650 1.00 0.00 O ATOM 636 CB GLU A 41 9.132 6.841 0.400 1.00 0.00 C ATOM 637 CG GLU A 41 8.474 5.939 -0.630 1.00 0.00 C ATOM 638 CD GLU A 41 9.297 5.800 -1.896 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.411 5.239 -1.822 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.828 6.250 -2.962 1.00 0.00 O ATOM 0 H GLU A 41 8.224 4.932 1.681 1.00 0.00 H new ATOM 0 HA GLU A 41 8.887 7.548 2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.326 7.815 -0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.098 6.420 0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.315 4.952 -0.195 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.492 6.338 -0.882 1.00 0.00 H new ATOM 647 N MET A 42 6.072 7.258 0.710 1.00 0.00 N ATOM 648 CA MET A 42 4.849 7.949 0.339 1.00 0.00 C ATOM 649 C MET A 42 3.961 8.181 1.547 1.00 0.00 C ATOM 650 O MET A 42 3.325 9.227 1.675 1.00 0.00 O ATOM 651 CB MET A 42 4.083 7.134 -0.697 1.00 0.00 C ATOM 652 CG MET A 42 3.226 6.037 -0.088 1.00 0.00 C ATOM 653 SD MET A 42 2.036 5.371 -1.260 1.00 0.00 S ATOM 654 CE MET A 42 2.721 3.742 -1.493 1.00 0.00 C ATOM 0 H MET A 42 6.096 6.273 0.446 1.00 0.00 H new ATOM 0 HA MET A 42 5.126 8.916 -0.081 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.446 7.803 -1.276 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.792 6.686 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.869 5.233 0.270 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.697 6.432 0.779 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.167 3.223 -2.275 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.768 3.826 -1.785 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.648 3.180 -0.562 1.00 0.00 H new ATOM 664 N TRP A 43 3.909 7.187 2.426 1.00 0.00 N ATOM 665 CA TRP A 43 3.093 7.261 3.609 1.00 0.00 C ATOM 666 C TRP A 43 3.553 8.395 4.525 1.00 0.00 C ATOM 667 O TRP A 43 2.757 9.256 4.897 1.00 0.00 O ATOM 668 CB TRP A 43 3.141 5.896 4.283 1.00 0.00 C ATOM 669 CG TRP A 43 2.833 5.871 5.729 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.728 5.907 6.733 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.546 5.753 6.321 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.078 5.816 7.945 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.727 5.720 7.710 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.259 5.676 5.802 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.654 5.602 8.593 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.804 5.563 6.672 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.603 5.524 8.055 1.00 0.00 C ATOM 0 H TRP A 43 4.432 6.316 2.330 1.00 0.00 H new ATOM 0 HA TRP A 43 2.059 7.497 3.357 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.440 5.237 3.772 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.137 5.477 4.137 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.797 5.994 6.608 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.524 5.819 8.862 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.095 5.704 4.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.809 5.573 9.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.808 5.504 6.279 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.455 5.431 8.712 1.00 0.00 H new ATOM 688 N LYS A 44 4.832 8.393 4.888 1.00 0.00 N ATOM 689 CA LYS A 44 5.380 9.427 5.763 1.00 0.00 C ATOM 690 C LYS A 44 4.951 10.830 5.323 1.00 0.00 C ATOM 691 O LYS A 44 4.880 11.747 6.142 1.00 0.00 O ATOM 692 CB LYS A 44 6.907 9.336 5.789 1.00 0.00 C ATOM 693 CG LYS A 44 7.448 8.506 6.942 1.00 0.00 C ATOM 694 CD LYS A 44 8.874 8.899 7.291 1.00 0.00 C ATOM 695 CE LYS A 44 9.864 7.813 6.901 1.00 0.00 C ATOM 696 NZ LYS A 44 9.674 6.573 7.704 1.00 0.00 N ATOM 0 H LYS A 44 5.508 7.689 4.591 1.00 0.00 H new ATOM 0 HA LYS A 44 4.985 9.255 6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.253 8.906 4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.322 10.342 5.851 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.810 8.636 7.816 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.415 7.449 6.677 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.132 9.827 6.781 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.947 9.092 8.361 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.750 7.581 5.842 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.880 8.182 7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.557 6.023 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.421 6.827 8.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.912 6.002 7.286 1.00 0.00 H new ATOM 710 N GLU A 45 4.677 10.996 4.031 1.00 0.00 N ATOM 711 CA GLU A 45 4.267 12.296 3.502 1.00 0.00 C ATOM 712 C GLU A 45 2.920 12.215 2.782 1.00 0.00 C ATOM 713 O GLU A 45 2.792 12.643 1.634 1.00 0.00 O ATOM 714 CB GLU A 45 5.336 12.835 2.548 1.00 0.00 C ATOM 715 CG GLU A 45 6.638 13.206 3.240 1.00 0.00 C ATOM 716 CD GLU A 45 6.444 14.241 4.330 1.00 0.00 C ATOM 717 OE1 GLU A 45 6.116 15.399 3.998 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.620 13.893 5.517 1.00 0.00 O ATOM 0 H GLU A 45 4.731 10.253 3.335 1.00 0.00 H new ATOM 0 HA GLU A 45 4.154 12.976 4.346 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.541 12.085 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.944 13.713 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.085 12.310 3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.342 13.589 2.501 1.00 0.00 H new ATOM 725 N LEU A 46 1.918 11.666 3.462 1.00 0.00 N ATOM 726 CA LEU A 46 0.590 11.540 2.871 1.00 0.00 C ATOM 727 C LEU A 46 -0.503 11.940 3.875 1.00 0.00 C ATOM 728 O LEU A 46 -0.407 11.638 5.065 1.00 0.00 O ATOM 729 CB LEU A 46 0.416 10.112 2.316 1.00 0.00 C ATOM 730 CG LEU A 46 -0.769 9.301 2.837 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.118 8.189 1.867 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.460 8.722 4.201 1.00 0.00 C ATOM 0 H LEU A 46 1.998 11.305 4.413 1.00 0.00 H new ATOM 0 HA LEU A 46 0.487 12.233 2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.329 10.179 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.327 9.553 2.529 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.625 9.969 2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.964 7.621 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.381 8.619 0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.260 7.527 1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.316 8.148 4.555 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.410 8.070 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.251 9.531 4.901 1.00 0.00 H new ATOM 744 N LYS A 47 -1.534 12.643 3.385 1.00 0.00 N ATOM 745 CA LYS A 47 -2.641 13.106 4.236 1.00 0.00 C ATOM 746 C LYS A 47 -3.791 12.115 4.243 1.00 0.00 C ATOM 747 O LYS A 47 -4.907 12.433 4.653 1.00 0.00 O ATOM 748 CB LYS A 47 -3.131 14.481 3.777 1.00 0.00 C ATOM 749 CG LYS A 47 -3.343 15.464 4.916 1.00 0.00 C ATOM 750 CD LYS A 47 -4.728 15.320 5.524 1.00 0.00 C ATOM 751 CE LYS A 47 -5.818 15.623 4.508 1.00 0.00 C ATOM 752 NZ LYS A 47 -6.997 16.281 5.137 1.00 0.00 N ATOM 0 H LYS A 47 -1.625 12.904 2.403 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.262 13.186 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.408 14.900 3.077 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.068 14.360 3.233 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.588 15.300 5.685 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.209 16.482 4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.856 14.307 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.825 15.994 6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.416 16.268 3.726 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.133 14.697 4.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.717 16.471 4.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.396 15.655 5.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.702 17.177 5.574 1.00 0.00 H new ATOM 766 N ASP A 48 -3.486 10.898 3.845 1.00 0.00 N ATOM 767 CA ASP A 48 -4.446 9.820 3.855 1.00 0.00 C ATOM 768 C ASP A 48 -4.144 8.936 5.062 1.00 0.00 C ATOM 769 O ASP A 48 -4.926 8.059 5.425 1.00 0.00 O ATOM 770 CB ASP A 48 -4.364 9.019 2.553 1.00 0.00 C ATOM 771 CG ASP A 48 -5.726 8.803 1.922 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.564 8.113 2.539 1.00 0.00 O ATOM 773 OD2 ASP A 48 -5.953 9.324 0.810 1.00 0.00 O ATOM 0 H ASP A 48 -2.562 10.630 3.505 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.460 10.213 3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.718 9.542 1.848 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.901 8.052 2.752 1.00 0.00 H new ATOM 778 N LYS A 49 -2.988 9.207 5.682 1.00 0.00 N ATOM 779 CA LYS A 49 -2.531 8.485 6.858 1.00 0.00 C ATOM 780 C LYS A 49 -3.224 9.013 8.103 1.00 0.00 C ATOM 781 O LYS A 49 -3.400 8.288 9.076 1.00 0.00 O ATOM 782 CB LYS A 49 -1.013 8.635 6.997 1.00 0.00 C ATOM 783 CG LYS A 49 -0.480 8.357 8.385 1.00 0.00 C ATOM 784 CD LYS A 49 -0.110 9.641 9.105 1.00 0.00 C ATOM 785 CE LYS A 49 1.045 10.343 8.410 1.00 0.00 C ATOM 786 NZ LYS A 49 1.631 11.420 9.254 1.00 0.00 N ATOM 0 H LYS A 49 -2.347 9.938 5.374 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.778 7.429 6.745 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.528 7.959 6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.733 9.649 6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.230 7.818 8.963 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.395 7.711 8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.974 10.304 9.141 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.163 9.418 10.136 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.817 9.614 8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.697 10.769 7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.415 11.873 8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.901 12.129 9.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.987 11.011 10.142 1.00 0.00 H new ATOM 800 N SER A 50 -3.667 10.260 8.058 1.00 0.00 N ATOM 801 CA SER A 50 -4.386 10.822 9.183 1.00 0.00 C ATOM 802 C SER A 50 -5.742 10.146 9.252 1.00 0.00 C ATOM 803 O SER A 50 -6.353 10.031 10.316 1.00 0.00 O ATOM 804 CB SER A 50 -4.545 12.335 9.031 1.00 0.00 C ATOM 805 OG SER A 50 -5.555 12.832 9.893 1.00 0.00 O ATOM 0 H SER A 50 -3.543 10.891 7.266 1.00 0.00 H new ATOM 0 HA SER A 50 -3.830 10.649 10.104 1.00 0.00 H new ATOM 0 HB2 SER A 50 -3.598 12.827 9.253 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.794 12.575 7.997 1.00 0.00 H new ATOM 0 HG SER A 50 -5.636 13.802 9.777 1.00 0.00 H new ATOM 811 N LYS A 51 -6.197 9.694 8.087 1.00 0.00 N ATOM 812 CA LYS A 51 -7.482 9.011 7.977 1.00 0.00 C ATOM 813 C LYS A 51 -7.312 7.490 8.016 1.00 0.00 C ATOM 814 O LYS A 51 -8.255 6.762 8.325 1.00 0.00 O ATOM 815 CB LYS A 51 -8.203 9.428 6.690 1.00 0.00 C ATOM 816 CG LYS A 51 -7.563 8.888 5.420 1.00 0.00 C ATOM 817 CD LYS A 51 -8.579 8.750 4.297 1.00 0.00 C ATOM 818 CE LYS A 51 -8.788 7.296 3.905 1.00 0.00 C ATOM 819 NZ LYS A 51 -9.222 7.159 2.487 1.00 0.00 N ATOM 0 H LYS A 51 -5.694 9.789 7.205 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.087 9.305 8.835 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.237 9.086 6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.230 10.516 6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.760 9.554 5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.111 7.917 5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.529 9.183 4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.241 9.316 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.861 6.743 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.537 6.848 4.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.500 6.174 2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.032 7.786 2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.437 7.421 1.857 1.00 0.00 H new ATOM 833 N TRP A 52 -6.109 7.014 7.695 1.00 0.00 N ATOM 834 CA TRP A 52 -5.831 5.580 7.691 1.00 0.00 C ATOM 835 C TRP A 52 -5.143 5.140 8.981 1.00 0.00 C ATOM 836 O TRP A 52 -5.496 4.116 9.567 1.00 0.00 O ATOM 837 CB TRP A 52 -4.953 5.205 6.491 1.00 0.00 C ATOM 838 CG TRP A 52 -5.708 4.537 5.375 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.583 3.490 5.475 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.647 4.872 3.984 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.068 3.160 4.233 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.510 3.994 3.303 1.00 0.00 C ATOM 843 CE3 TRP A 52 -4.947 5.832 3.252 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.689 4.048 1.923 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.125 5.884 1.882 1.00 0.00 C ATOM 846 CH2 TRP A 52 -5.991 4.998 1.230 1.00 0.00 C ATOM 0 H TRP A 52 -5.315 7.599 7.435 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.788 5.064 7.616 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.475 6.106 6.106 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.157 4.541 6.828 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.853 2.995 6.396 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.736 2.414 4.036 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.279 6.521 3.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -7.355 3.364 1.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.587 6.621 1.305 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.110 5.066 0.159 1.00 0.00 H new ATOM 857 N GLU A 53 -4.170 5.922 9.432 1.00 0.00 N ATOM 858 CA GLU A 53 -3.448 5.599 10.659 1.00 0.00 C ATOM 859 C GLU A 53 -4.420 5.422 11.808 1.00 0.00 C ATOM 860 O GLU A 53 -4.182 4.639 12.726 1.00 0.00 O ATOM 861 CB GLU A 53 -2.422 6.686 10.998 1.00 0.00 C ATOM 862 CG GLU A 53 -2.947 7.783 11.916 1.00 0.00 C ATOM 863 CD GLU A 53 -2.648 7.509 13.377 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.476 7.663 13.782 1.00 0.00 O ATOM 865 OE2 GLU A 53 -3.586 7.143 14.117 1.00 0.00 O ATOM 0 H GLU A 53 -3.863 6.779 8.971 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.912 4.664 10.499 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.557 6.218 11.469 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.073 7.141 10.071 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.502 8.736 11.630 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.024 7.881 11.781 1.00 0.00 H new ATOM 872 N ASP A 54 -5.517 6.163 11.753 1.00 0.00 N ATOM 873 CA ASP A 54 -6.512 6.084 12.795 1.00 0.00 C ATOM 874 C ASP A 54 -7.202 4.744 12.759 1.00 0.00 C ATOM 875 O ASP A 54 -7.556 4.200 13.799 1.00 0.00 O ATOM 876 CB ASP A 54 -7.527 7.223 12.682 1.00 0.00 C ATOM 877 CG ASP A 54 -7.134 8.433 13.508 1.00 0.00 C ATOM 878 OD1 ASP A 54 -6.135 9.094 13.154 1.00 0.00 O ATOM 879 OD2 ASP A 54 -7.824 8.718 14.507 1.00 0.00 O ATOM 0 H ASP A 54 -5.733 6.818 11.002 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.007 6.189 13.755 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.625 7.516 11.637 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.505 6.868 13.006 1.00 0.00 H new ATOM 884 N ALA A 55 -7.355 4.190 11.567 1.00 0.00 N ATOM 885 CA ALA A 55 -7.965 2.883 11.443 1.00 0.00 C ATOM 886 C ALA A 55 -7.164 1.898 12.281 1.00 0.00 C ATOM 887 O ALA A 55 -7.724 1.066 12.993 1.00 0.00 O ATOM 888 CB ALA A 55 -8.020 2.449 9.986 1.00 0.00 C ATOM 0 H ALA A 55 -7.069 4.619 10.687 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.993 2.917 11.805 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.482 1.464 9.917 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.608 3.167 9.414 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.009 2.405 9.581 1.00 0.00 H new ATOM 894 N ALA A 56 -5.838 2.001 12.183 1.00 0.00 N ATOM 895 CA ALA A 56 -4.932 1.124 12.925 1.00 0.00 C ATOM 896 C ALA A 56 -5.198 1.178 14.420 1.00 0.00 C ATOM 897 O ALA A 56 -5.374 0.148 15.064 1.00 0.00 O ATOM 898 CB ALA A 56 -3.495 1.522 12.659 1.00 0.00 C ATOM 0 H ALA A 56 -5.366 2.687 11.594 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.107 0.104 12.583 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.827 0.865 13.215 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.285 1.436 11.593 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.338 2.553 12.978 1.00 0.00 H new ATOM 904 N ALA A 57 -5.232 2.390 14.972 1.00 0.00 N ATOM 905 CA ALA A 57 -5.485 2.565 16.396 1.00 0.00 C ATOM 906 C ALA A 57 -6.920 2.186 16.733 1.00 0.00 C ATOM 907 O ALA A 57 -7.234 1.834 17.868 1.00 0.00 O ATOM 908 CB ALA A 57 -5.202 4.001 16.812 1.00 0.00 C ATOM 0 H ALA A 57 -5.088 3.258 14.456 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.816 1.906 16.950 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.396 4.116 17.878 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.159 4.241 16.605 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.848 4.676 16.251 1.00 0.00 H new ATOM 914 N LYS A 58 -7.785 2.266 15.730 1.00 0.00 N ATOM 915 CA LYS A 58 -9.190 1.935 15.904 1.00 0.00 C ATOM 916 C LYS A 58 -9.399 0.426 15.845 1.00 0.00 C ATOM 917 O LYS A 58 -10.227 -0.120 16.576 1.00 0.00 O ATOM 918 CB LYS A 58 -10.050 2.651 14.850 1.00 0.00 C ATOM 919 CG LYS A 58 -10.690 1.729 13.819 1.00 0.00 C ATOM 920 CD LYS A 58 -11.559 2.505 12.843 1.00 0.00 C ATOM 921 CE LYS A 58 -12.912 2.847 13.448 1.00 0.00 C ATOM 922 NZ LYS A 58 -13.121 4.318 13.546 1.00 0.00 N ATOM 0 H LYS A 58 -7.535 2.558 14.785 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.505 2.281 16.889 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.837 3.207 15.359 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.430 3.381 14.330 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.912 1.197 13.272 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.294 0.977 14.327 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.048 3.422 12.550 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.703 1.917 11.936 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.703 2.408 12.840 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.989 2.403 14.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -14.054 4.509 13.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.381 4.734 14.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.074 4.739 12.596 1.00 0.00 H new ATOM 936 N ASP A 59 -8.657 -0.249 14.970 1.00 0.00 N ATOM 937 CA ASP A 59 -8.796 -1.690 14.833 1.00 0.00 C ATOM 938 C ASP A 59 -7.977 -2.432 15.881 1.00 0.00 C ATOM 939 O ASP A 59 -8.385 -3.489 16.349 1.00 0.00 O ATOM 940 CB ASP A 59 -8.392 -2.129 13.421 1.00 0.00 C ATOM 941 CG ASP A 59 -8.821 -3.548 13.111 1.00 0.00 C ATOM 942 OD1 ASP A 59 -8.406 -4.467 13.846 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.572 -3.742 12.132 1.00 0.00 O ATOM 0 H ASP A 59 -7.963 0.175 14.354 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.844 -1.944 14.995 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.836 -1.451 12.692 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.310 -2.048 13.314 1.00 0.00 H new ATOM 948 N LYS A 60 -6.827 -1.882 16.256 1.00 0.00 N ATOM 949 CA LYS A 60 -5.984 -2.518 17.260 1.00 0.00 C ATOM 950 C LYS A 60 -6.707 -2.529 18.591 1.00 0.00 C ATOM 951 O LYS A 60 -6.732 -3.533 19.301 1.00 0.00 O ATOM 952 CB LYS A 60 -4.637 -1.783 17.382 1.00 0.00 C ATOM 953 CG LYS A 60 -4.170 -1.542 18.815 1.00 0.00 C ATOM 954 CD LYS A 60 -4.720 -0.236 19.369 1.00 0.00 C ATOM 955 CE LYS A 60 -3.631 0.594 20.030 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.054 1.599 19.094 1.00 0.00 N ATOM 0 H LYS A 60 -6.460 -1.006 15.884 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.779 -3.544 16.956 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.875 -2.360 16.858 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.715 -0.822 16.873 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.490 -2.370 19.447 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.081 -1.521 18.845 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -5.177 0.338 18.563 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.506 -0.450 20.094 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -4.041 1.103 20.902 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.840 -0.064 20.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.270 2.098 19.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -2.700 1.118 18.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -3.789 2.284 18.824 1.00 0.00 H new ATOM 970 N GLN A 61 -7.277 -1.388 18.917 1.00 0.00 N ATOM 971 CA GLN A 61 -7.988 -1.224 20.155 1.00 0.00 C ATOM 972 C GLN A 61 -9.345 -1.887 20.111 1.00 0.00 C ATOM 973 O GLN A 61 -9.909 -2.221 21.144 1.00 0.00 O ATOM 974 CB GLN A 61 -8.134 0.248 20.500 1.00 0.00 C ATOM 975 CG GLN A 61 -7.267 0.644 21.668 1.00 0.00 C ATOM 976 CD GLN A 61 -8.031 1.409 22.729 1.00 0.00 C ATOM 977 OE1 GLN A 61 -8.183 2.629 22.646 1.00 0.00 O ATOM 978 NE2 GLN A 61 -8.516 0.692 23.734 1.00 0.00 N ATOM 0 H GLN A 61 -7.257 -0.554 18.330 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.402 -1.712 20.934 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.870 0.852 19.632 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -9.177 0.464 20.733 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -6.833 -0.251 22.113 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -6.439 1.256 21.310 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -8.365 -0.316 23.760 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -9.040 1.149 24.480 1.00 0.00 H new ATOM 987 N ARG A 62 -9.878 -2.089 18.926 1.00 0.00 N ATOM 988 CA ARG A 62 -11.167 -2.723 18.819 1.00 0.00 C ATOM 989 C ARG A 62 -11.031 -4.230 18.657 1.00 0.00 C ATOM 990 O ARG A 62 -11.995 -4.973 18.846 1.00 0.00 O ATOM 991 CB ARG A 62 -11.952 -2.148 17.653 1.00 0.00 C ATOM 992 CG ARG A 62 -13.079 -3.055 17.210 1.00 0.00 C ATOM 993 CD ARG A 62 -13.745 -2.544 15.944 1.00 0.00 C ATOM 994 NE ARG A 62 -12.788 -2.408 14.846 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.116 -1.983 13.628 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.371 -1.651 13.347 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.187 -1.888 12.687 1.00 0.00 N ATOM 0 H ARG A 62 -9.446 -1.828 18.040 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.708 -2.525 19.744 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.361 -1.178 17.937 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.277 -1.976 16.814 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.692 -4.059 17.038 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.820 -3.131 18.006 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.541 -3.228 15.650 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.211 -1.579 16.142 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.814 -2.653 15.024 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.090 -1.721 14.067 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.615 -1.326 12.412 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.221 -2.141 12.896 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.438 -1.562 11.754 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.840 -4.677 18.311 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.598 -6.096 18.129 1.00 0.00 C ATOM 1013 C TYR A 63 -9.188 -6.689 19.448 1.00 0.00 C ATOM 1014 O TYR A 63 -9.666 -7.742 19.854 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.535 -6.337 17.061 1.00 0.00 C ATOM 1016 CG TYR A 63 -9.111 -6.432 15.667 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -10.253 -5.721 15.314 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.515 -7.232 14.703 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.782 -5.806 14.043 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -9.037 -7.321 13.426 1.00 0.00 C ATOM 1021 CZ TYR A 63 -10.170 -6.606 13.101 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.693 -6.692 11.832 1.00 0.00 O ATOM 0 H TYR A 63 -9.027 -4.082 18.151 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.512 -6.580 17.784 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.806 -5.528 17.093 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.999 -7.258 17.291 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.734 -5.091 16.048 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.628 -7.795 14.954 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.671 -5.249 13.787 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.560 -7.947 12.687 1.00 0.00 H new ATOM 0 HH TYR A 63 -10.142 -7.296 11.292 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.326 -5.968 20.133 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.880 -6.368 21.427 1.00 0.00 C ATOM 1034 C HIS A 64 -9.037 -6.166 22.414 1.00 0.00 C ATOM 1035 O HIS A 64 -9.142 -6.845 23.431 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.646 -5.530 21.795 1.00 0.00 C ATOM 1037 CG HIS A 64 -6.976 -4.275 22.502 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.935 -3.428 22.050 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.474 -3.724 23.622 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.022 -2.397 22.850 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.146 -2.546 23.825 1.00 0.00 N ATOM 0 H HIS A 64 -7.923 -5.093 19.799 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.591 -7.419 21.454 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.984 -6.128 22.422 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.094 -5.291 20.886 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.690 -4.132 24.243 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.698 -1.563 22.732 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -6.995 -1.897 24.597 1.00 0.00 H new