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= -0.704 K(o=-11,f=-10) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -10.5! C(o=-11!,f=-14!) USER MOD Set 2.1: A 27 ASN : amide:sc= -4.8! C(o=-5.9!,f=-3.2!) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -121:sc= -1.1 (180deg=-1.09) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -75:sc= -1.26 USER MOD Single : A 13 MET CE :methyl -159:sc= -1.71 (180deg=-2.5) USER MOD Single : A 17 ASN : amide:sc= -1.12 K(o=-1.1,f=-5!) 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+ -132:sc= -0.834! (180deg=-1.53!) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0345) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -157:sc= -5.27! (180deg=-8.75!) USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00418) 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= 0.0304 USER MOD Single : A 51 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.159) 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 -5.324 -6.332 14.854 1.00 0.00 N ATOM 108 CA ALA A 8 -5.461 -5.072 14.132 1.00 0.00 C ATOM 109 C ALA A 8 -4.267 -4.766 13.240 1.00 0.00 C ATOM 110 O ALA A 8 -3.236 -5.436 13.292 1.00 0.00 O ATOM 111 CB ALA A 8 -5.715 -3.936 15.096 1.00 0.00 C ATOM 0 HA ALA A 8 -6.321 -5.180 13.471 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.815 -3.003 14.541 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.633 -4.128 15.651 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.880 -3.856 15.792 1.00 0.00 H new ATOM 117 N THR A 9 -4.449 -3.759 12.393 1.00 0.00 N ATOM 118 CA THR A 9 -3.434 -3.345 11.434 1.00 0.00 C ATOM 119 C THR A 9 -2.852 -1.971 11.770 1.00 0.00 C ATOM 120 O THR A 9 -3.590 -1.031 12.042 1.00 0.00 O ATOM 121 CB THR A 9 -4.074 -3.301 10.049 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.262 -4.071 10.017 1.00 0.00 O ATOM 123 CG2 THR A 9 -3.175 -3.813 8.960 1.00 0.00 C ATOM 0 H THR A 9 -5.306 -3.207 12.353 1.00 0.00 H new ATOM 0 HA THR A 9 -2.614 -4.062 11.467 1.00 0.00 H new ATOM 0 HB THR A 9 -4.280 -2.247 9.865 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.656 -4.027 9.121 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.693 -3.753 8.003 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.269 -3.208 8.921 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.910 -4.850 9.165 1.00 0.00 H new ATOM 131 N THR A 10 -1.525 -1.857 11.728 1.00 0.00 N ATOM 132 CA THR A 10 -0.851 -0.595 12.006 1.00 0.00 C ATOM 133 C THR A 10 -1.195 0.419 10.943 1.00 0.00 C ATOM 134 O THR A 10 -1.498 0.055 9.806 1.00 0.00 O ATOM 135 CB THR A 10 0.666 -0.801 12.064 1.00 0.00 C ATOM 136 OG1 THR A 10 1.009 -2.131 11.715 1.00 0.00 O ATOM 137 CG2 THR A 10 1.255 -0.522 13.431 1.00 0.00 C ATOM 0 H THR A 10 -0.896 -2.628 11.503 1.00 0.00 H new ATOM 0 HA THR A 10 -1.189 -0.224 12.974 1.00 0.00 H new ATOM 0 HB THR A 10 1.080 -0.087 11.352 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.793 -2.731 12.459 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.332 -0.687 13.404 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.053 0.512 13.710 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.804 -1.190 14.165 1.00 0.00 H new ATOM 145 N ALA A 11 -1.133 1.694 11.305 1.00 0.00 N ATOM 146 CA ALA A 11 -1.420 2.749 10.360 1.00 0.00 C ATOM 147 C ALA A 11 -0.705 2.445 9.061 1.00 0.00 C ATOM 148 O ALA A 11 -1.266 2.571 7.974 1.00 0.00 O ATOM 149 CB ALA A 11 -0.980 4.089 10.924 1.00 0.00 C ATOM 0 H ALA A 11 -0.888 2.015 12.242 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.493 2.803 10.174 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.201 4.877 10.204 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.515 4.286 11.853 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.092 4.067 11.120 1.00 0.00 H new ATOM 155 N PHE A 12 0.554 2.049 9.196 1.00 0.00 N ATOM 156 CA PHE A 12 1.399 1.719 8.055 1.00 0.00 C ATOM 157 C PHE A 12 0.905 0.478 7.327 1.00 0.00 C ATOM 158 O PHE A 12 1.060 0.350 6.115 1.00 0.00 O ATOM 159 CB PHE A 12 2.824 1.472 8.551 1.00 0.00 C ATOM 160 CG PHE A 12 3.869 1.454 7.468 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.719 2.208 6.313 1.00 0.00 C ATOM 162 CD2 PHE A 12 5.007 0.676 7.609 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.683 2.184 5.325 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.974 0.650 6.623 1.00 0.00 C ATOM 165 CZ PHE A 12 5.812 1.404 5.480 1.00 0.00 C ATOM 0 H PHE A 12 1.018 1.947 10.099 1.00 0.00 H new ATOM 0 HA PHE A 12 1.368 2.554 7.356 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.082 2.245 9.274 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.851 0.519 9.080 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.839 2.820 6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.140 0.082 8.501 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.554 2.775 4.431 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.856 0.040 6.747 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.567 1.385 4.708 1.00 0.00 H new ATOM 175 N MET A 13 0.340 -0.448 8.078 1.00 0.00 N ATOM 176 CA MET A 13 -0.141 -1.682 7.505 1.00 0.00 C ATOM 177 C MET A 13 -1.472 -1.455 6.827 1.00 0.00 C ATOM 178 O MET A 13 -1.614 -1.687 5.627 1.00 0.00 O ATOM 179 CB MET A 13 -0.270 -2.763 8.577 1.00 0.00 C ATOM 180 CG MET A 13 1.067 -3.279 9.086 1.00 0.00 C ATOM 181 SD MET A 13 2.123 -3.910 7.764 1.00 0.00 S ATOM 182 CE MET A 13 0.909 -4.642 6.667 1.00 0.00 C ATOM 0 H MET A 13 0.205 -0.365 9.086 1.00 0.00 H new ATOM 0 HA MET A 13 0.581 -2.022 6.763 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.839 -2.364 9.417 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.842 -3.598 8.172 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.587 -2.475 9.608 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.892 -4.071 9.814 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.395 -5.375 6.023 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.135 -5.133 7.257 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.457 -3.863 6.053 1.00 0.00 H new ATOM 192 N LEU A 14 -2.456 -1.030 7.602 1.00 0.00 N ATOM 193 CA LEU A 14 -3.782 -0.813 7.073 1.00 0.00 C ATOM 194 C LEU A 14 -3.767 0.098 5.847 1.00 0.00 C ATOM 195 O LEU A 14 -4.597 -0.056 4.949 1.00 0.00 O ATOM 196 CB LEU A 14 -4.730 -0.356 8.212 1.00 0.00 C ATOM 197 CG LEU A 14 -5.224 1.109 8.304 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.689 1.774 9.554 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.876 1.970 7.117 1.00 0.00 C ATOM 0 H LEU A 14 -2.357 -0.830 8.597 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.184 -1.753 6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.616 -0.988 8.162 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.230 -0.583 9.153 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.311 1.031 8.329 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.047 2.802 9.601 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.035 1.229 10.432 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.599 1.770 9.530 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.263 2.977 7.272 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.793 2.011 7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.320 1.545 6.217 1.00 0.00 H new ATOM 211 N TRP A 15 -2.815 1.028 5.792 1.00 0.00 N ATOM 212 CA TRP A 15 -2.714 1.927 4.647 1.00 0.00 C ATOM 213 C TRP A 15 -1.971 1.220 3.543 1.00 0.00 C ATOM 214 O TRP A 15 -2.380 1.238 2.384 1.00 0.00 O ATOM 215 CB TRP A 15 -1.988 3.227 5.006 1.00 0.00 C ATOM 216 CG TRP A 15 -1.162 3.787 3.876 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.521 4.770 2.998 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.163 3.385 3.501 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.499 5.006 2.105 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.546 4.165 2.392 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.067 2.442 3.995 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.797 4.015 1.783 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.290 2.313 3.374 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.626 3.091 2.295 1.00 0.00 C ATOM 0 H TRP A 15 -2.113 1.177 6.516 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.721 2.192 4.326 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.723 3.972 5.312 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.341 3.047 5.864 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.469 5.287 3.003 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.516 5.694 1.353 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.813 1.827 4.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.084 4.619 0.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.998 1.586 3.744 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.596 2.955 1.839 1.00 0.00 H new ATOM 235 N LEU A 16 -0.885 0.569 3.925 1.00 0.00 N ATOM 236 CA LEU A 16 -0.101 -0.173 2.972 1.00 0.00 C ATOM 237 C LEU A 16 -0.942 -1.290 2.408 1.00 0.00 C ATOM 238 O LEU A 16 -0.643 -1.839 1.376 1.00 0.00 O ATOM 239 CB LEU A 16 1.153 -0.765 3.605 1.00 0.00 C ATOM 240 CG LEU A 16 2.009 -1.570 2.631 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.630 -0.649 1.602 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.088 -2.347 3.369 1.00 0.00 C ATOM 0 H LEU A 16 -0.534 0.543 4.882 1.00 0.00 H new ATOM 0 HA LEU A 16 0.212 0.514 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.755 0.042 4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.862 -1.408 4.436 1.00 0.00 H new ATOM 0 HG LEU A 16 1.367 -2.288 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.239 -1.233 0.912 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.842 -0.138 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.257 0.088 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.684 -2.912 2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.732 -1.652 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.623 -3.034 4.076 1.00 0.00 H new ATOM 254 N ASN A 17 -2.008 -1.621 3.090 1.00 0.00 N ATOM 255 CA ASN A 17 -2.891 -2.666 2.653 1.00 0.00 C ATOM 256 C ASN A 17 -3.696 -2.207 1.444 1.00 0.00 C ATOM 257 O ASN A 17 -3.647 -2.791 0.330 1.00 0.00 O ATOM 258 CB ASN A 17 -3.842 -2.965 3.827 1.00 0.00 C ATOM 259 CG ASN A 17 -3.945 -4.434 4.163 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.717 -5.300 3.318 1.00 0.00 O ATOM 261 ND2 ASN A 17 -4.294 -4.716 5.413 1.00 0.00 N ATOM 0 H ASN A 17 -2.286 -1.173 3.963 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.327 -3.553 2.363 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.500 -2.422 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.835 -2.586 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.384 -5.687 5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.472 -3.961 6.075 1.00 0.00 H new ATOM 268 N ASP A 18 -4.351 -1.080 1.662 1.00 0.00 N ATOM 269 CA ASP A 18 -5.152 -0.445 0.653 1.00 0.00 C ATOM 270 C ASP A 18 -4.292 0.176 -0.413 1.00 0.00 C ATOM 271 O ASP A 18 -4.706 0.283 -1.568 1.00 0.00 O ATOM 272 CB ASP A 18 -6.060 0.614 1.279 1.00 0.00 C ATOM 273 CG ASP A 18 -7.386 0.041 1.740 1.00 0.00 C ATOM 274 OD1 ASP A 18 -7.372 -0.934 2.521 1.00 0.00 O ATOM 275 OD2 ASP A 18 -8.439 0.565 1.318 1.00 0.00 O ATOM 0 H ASP A 18 -4.336 -0.584 2.553 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.771 -1.212 0.187 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.550 1.070 2.128 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.243 1.407 0.553 1.00 0.00 H new ATOM 280 N THR A 19 -3.099 0.608 -0.038 1.00 0.00 N ATOM 281 CA THR A 19 -2.207 1.236 -0.977 1.00 0.00 C ATOM 282 C THR A 19 -1.112 0.298 -1.450 1.00 0.00 C ATOM 283 O THR A 19 -0.589 0.495 -2.532 1.00 0.00 O ATOM 284 CB THR A 19 -1.610 2.465 -0.323 1.00 0.00 C ATOM 285 OG1 THR A 19 -2.041 3.649 -0.970 1.00 0.00 O ATOM 286 CG2 THR A 19 -0.099 2.484 -0.277 1.00 0.00 C ATOM 0 H THR A 19 -2.733 0.532 0.911 1.00 0.00 H new ATOM 0 HA THR A 19 -2.776 1.515 -1.864 1.00 0.00 H new ATOM 0 HB THR A 19 -1.971 2.421 0.705 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.643 4.427 -0.527 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.239 3.400 0.208 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.259 1.622 0.286 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.296 2.444 -1.292 1.00 0.00 H new ATOM 294 N ARG A 20 -0.767 -0.732 -0.667 1.00 0.00 N ATOM 295 CA ARG A 20 0.270 -1.664 -1.115 1.00 0.00 C ATOM 296 C ARG A 20 -0.160 -2.199 -2.433 1.00 0.00 C ATOM 297 O ARG A 20 0.646 -2.398 -3.343 1.00 0.00 O ATOM 298 CB ARG A 20 0.516 -2.832 -0.157 1.00 0.00 C ATOM 299 CG ARG A 20 -0.484 -3.967 -0.290 1.00 0.00 C ATOM 300 CD ARG A 20 0.046 -5.237 0.349 1.00 0.00 C ATOM 301 NE ARG A 20 -0.920 -5.841 1.260 1.00 0.00 N ATOM 302 CZ ARG A 20 -1.931 -6.613 0.866 1.00 0.00 C ATOM 303 NH1 ARG A 20 -2.117 -6.870 -0.423 1.00 0.00 N ATOM 304 NH2 ARG A 20 -2.760 -7.128 1.763 1.00 0.00 N ATOM 0 H ARG A 20 -1.174 -0.936 0.246 1.00 0.00 H new ATOM 0 HA ARG A 20 1.211 -1.116 -1.166 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.518 -3.224 -0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.491 -2.459 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.425 -3.684 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.697 -4.147 -1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.304 -5.953 -0.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.964 -5.012 0.892 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.815 -5.661 2.259 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.484 -6.475 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.893 -7.462 -0.718 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.623 -6.933 2.755 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.534 -7.719 1.461 1.00 0.00 H new ATOM 318 N GLU A 21 -1.464 -2.364 -2.551 1.00 0.00 N ATOM 319 CA GLU A 21 -2.000 -2.806 -3.813 1.00 0.00 C ATOM 320 C GLU A 21 -1.642 -1.752 -4.851 1.00 0.00 C ATOM 321 O GLU A 21 -1.218 -2.052 -5.968 1.00 0.00 O ATOM 322 CB GLU A 21 -3.511 -2.987 -3.728 1.00 0.00 C ATOM 323 CG GLU A 21 -3.976 -4.259 -4.391 1.00 0.00 C ATOM 324 CD GLU A 21 -5.480 -4.442 -4.326 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.184 -3.885 -5.194 1.00 0.00 O ATOM 326 OE2 GLU A 21 -5.953 -5.144 -3.408 1.00 0.00 O ATOM 0 H GLU A 21 -2.148 -2.204 -1.812 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.578 -3.773 -4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.815 -2.994 -2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.003 -2.135 -4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.660 -4.256 -5.434 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.490 -5.110 -3.914 1.00 0.00 H new ATOM 333 N SER A 22 -1.819 -0.506 -4.437 1.00 0.00 N ATOM 334 CA SER A 22 -1.538 0.636 -5.288 1.00 0.00 C ATOM 335 C SER A 22 -0.046 0.764 -5.574 1.00 0.00 C ATOM 336 O SER A 22 0.354 1.464 -6.499 1.00 0.00 O ATOM 337 CB SER A 22 -2.063 1.923 -4.651 1.00 0.00 C ATOM 338 OG SER A 22 -3.431 2.126 -4.960 1.00 0.00 O ATOM 0 H SER A 22 -2.159 -0.261 -3.507 1.00 0.00 H new ATOM 0 HA SER A 22 -2.052 0.474 -6.236 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.935 1.875 -3.570 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.478 2.772 -5.004 1.00 0.00 H new ATOM 0 HG SER A 22 -3.742 2.955 -4.539 1.00 0.00 H new ATOM 344 N ILE A 23 0.768 0.098 -4.765 1.00 0.00 N ATOM 345 CA ILE A 23 2.214 0.155 -4.922 1.00 0.00 C ATOM 346 C ILE A 23 2.681 -0.742 -6.035 1.00 0.00 C ATOM 347 O ILE A 23 3.531 -0.354 -6.837 1.00 0.00 O ATOM 348 CB ILE A 23 2.944 -0.245 -3.636 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.365 0.533 -2.473 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.440 0.006 -3.773 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.102 0.346 -1.168 1.00 0.00 C ATOM 0 H ILE A 23 0.450 -0.488 -3.993 1.00 0.00 H new ATOM 0 HA ILE A 23 2.452 1.191 -5.161 1.00 0.00 H new ATOM 0 HB ILE A 23 2.804 -1.310 -3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.363 1.593 -2.726 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.325 0.236 -2.335 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.943 -0.284 -2.851 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.833 -0.583 -4.601 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.615 1.065 -3.965 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.620 0.938 -0.390 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.082 -0.707 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.136 0.671 -1.284 1.00 0.00 H new ATOM 363 N LYS A 24 2.138 -1.947 -6.092 1.00 0.00 N ATOM 364 CA LYS A 24 2.550 -2.856 -7.132 1.00 0.00 C ATOM 365 C LYS A 24 2.088 -2.338 -8.488 1.00 0.00 C ATOM 366 O LYS A 24 2.735 -2.584 -9.505 1.00 0.00 O ATOM 367 CB LYS A 24 2.063 -4.280 -6.885 1.00 0.00 C ATOM 368 CG LYS A 24 3.173 -5.315 -7.020 1.00 0.00 C ATOM 369 CD LYS A 24 3.766 -5.686 -5.671 1.00 0.00 C ATOM 370 CE LYS A 24 3.364 -7.094 -5.253 1.00 0.00 C ATOM 371 NZ LYS A 24 4.543 -7.996 -5.127 1.00 0.00 N ATOM 0 H LYS A 24 1.432 -2.305 -5.448 1.00 0.00 H new ATOM 0 HA LYS A 24 3.639 -2.900 -7.124 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.633 -4.344 -5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.266 -4.514 -7.591 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.779 -6.210 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.958 -4.924 -7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.853 -5.616 -5.718 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.433 -4.972 -4.917 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.836 -7.053 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.669 -7.505 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.352 -8.888 -5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.378 -7.537 -5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.723 -8.193 -4.122 1.00 0.00 H new ATOM 385 N ARG A 25 0.996 -1.569 -8.498 1.00 0.00 N ATOM 386 CA ARG A 25 0.519 -0.972 -9.748 1.00 0.00 C ATOM 387 C ARG A 25 1.575 0.015 -10.244 1.00 0.00 C ATOM 388 O ARG A 25 1.877 0.100 -11.435 1.00 0.00 O ATOM 389 CB ARG A 25 -0.810 -0.227 -9.549 1.00 0.00 C ATOM 390 CG ARG A 25 -1.715 -0.807 -8.475 1.00 0.00 C ATOM 391 CD ARG A 25 -2.162 -2.218 -8.816 1.00 0.00 C ATOM 392 NE ARG A 25 -1.429 -3.226 -8.056 1.00 0.00 N ATOM 393 CZ ARG A 25 -1.773 -4.512 -8.011 1.00 0.00 C ATOM 394 NH1 ARG A 25 -2.807 -4.954 -8.716 1.00 0.00 N ATOM 395 NH2 ARG A 25 -1.082 -5.359 -7.259 1.00 0.00 N ATOM 0 H ARG A 25 0.436 -1.348 -7.674 1.00 0.00 H new ATOM 0 HA ARG A 25 0.352 -1.769 -10.473 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.593 0.812 -9.299 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.351 -0.221 -10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.189 -0.813 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.590 -0.168 -8.353 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.229 -2.318 -8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.020 -2.395 -9.882 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.607 -2.929 -7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.342 -4.308 -9.296 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.066 -5.940 -8.678 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.286 -5.026 -6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.346 -6.344 -7.225 1.00 0.00 H new ATOM 409 N GLU A 26 2.130 0.747 -9.284 1.00 0.00 N ATOM 410 CA GLU A 26 3.164 1.739 -9.545 1.00 0.00 C ATOM 411 C GLU A 26 4.447 1.056 -9.989 1.00 0.00 C ATOM 412 O GLU A 26 5.332 1.687 -10.564 1.00 0.00 O ATOM 413 CB GLU A 26 3.428 2.584 -8.300 1.00 0.00 C ATOM 414 CG GLU A 26 2.162 3.029 -7.590 1.00 0.00 C ATOM 415 CD GLU A 26 2.020 4.537 -7.535 1.00 0.00 C ATOM 416 OE1 GLU A 26 2.749 5.174 -6.745 1.00 0.00 O ATOM 417 OE2 GLU A 26 1.179 5.082 -8.281 1.00 0.00 O ATOM 0 H GLU A 26 1.874 0.668 -8.300 1.00 0.00 H new ATOM 0 HA GLU A 26 2.815 2.395 -10.343 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.042 2.011 -7.605 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.004 3.464 -8.584 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.297 2.605 -8.100 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.161 2.631 -6.575 1.00 0.00 H new ATOM 424 N ASN A 27 4.528 -0.247 -9.734 1.00 0.00 N ATOM 425 CA ASN A 27 5.688 -1.024 -10.120 1.00 0.00 C ATOM 426 C ASN A 27 5.336 -2.505 -10.209 1.00 0.00 C ATOM 427 O ASN A 27 5.638 -3.279 -9.301 1.00 0.00 O ATOM 428 CB ASN A 27 6.836 -0.807 -9.134 1.00 0.00 C ATOM 429 CG ASN A 27 7.295 0.637 -9.080 1.00 0.00 C ATOM 430 OD1 ASN A 27 8.217 1.034 -9.793 1.00 0.00 O ATOM 431 ND2 ASN A 27 6.653 1.430 -8.232 1.00 0.00 N ATOM 0 H ASN A 27 3.800 -0.782 -9.261 1.00 0.00 H new ATOM 0 HA ASN A 27 6.012 -0.686 -11.104 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.520 -1.121 -8.139 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.677 -1.441 -9.416 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.918 2.412 -8.152 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.895 1.058 -7.660 1.00 0.00 H new ATOM 438 N PRO A 28 4.679 -2.918 -11.308 1.00 0.00 N ATOM 439 CA PRO A 28 4.270 -4.314 -11.519 1.00 0.00 C ATOM 440 C PRO A 28 5.460 -5.249 -11.724 1.00 0.00 C ATOM 441 O PRO A 28 5.541 -5.957 -12.728 1.00 0.00 O ATOM 442 CB PRO A 28 3.410 -4.258 -12.792 1.00 0.00 C ATOM 443 CG PRO A 28 3.110 -2.813 -13.010 1.00 0.00 C ATOM 444 CD PRO A 28 4.269 -2.060 -12.427 1.00 0.00 C ATOM 0 HA PRO A 28 3.742 -4.710 -10.651 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.943 -4.681 -13.644 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.493 -4.835 -12.671 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.996 -2.594 -14.072 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.176 -2.530 -12.524 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.072 -1.928 -13.152 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.978 -1.065 -12.089 1.00 0.00 H new ATOM 452 N GLY A 29 6.379 -5.248 -10.766 1.00 0.00 N ATOM 453 CA GLY A 29 7.550 -6.101 -10.859 1.00 0.00 C ATOM 454 C GLY A 29 8.443 -6.023 -9.631 1.00 0.00 C ATOM 455 O GLY A 29 9.549 -6.564 -9.633 1.00 0.00 O ATOM 0 H GLY A 29 6.335 -4.672 -9.926 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.230 -7.133 -11.003 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.128 -5.820 -11.740 1.00 0.00 H new ATOM 459 N ILE A 30 7.970 -5.354 -8.580 1.00 0.00 N ATOM 460 CA ILE A 30 8.741 -5.222 -7.364 1.00 0.00 C ATOM 461 C ILE A 30 8.662 -6.504 -6.540 1.00 0.00 C ATOM 462 O ILE A 30 8.577 -7.603 -7.087 1.00 0.00 O ATOM 463 CB ILE A 30 8.271 -4.001 -6.531 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.907 -4.254 -5.869 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.203 -2.771 -7.416 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.342 -3.039 -5.158 1.00 0.00 C ATOM 0 H ILE A 30 7.057 -4.899 -8.555 1.00 0.00 H new ATOM 0 HA ILE A 30 9.782 -5.053 -7.641 1.00 0.00 H new ATOM 0 HB ILE A 30 8.997 -3.838 -5.735 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.198 -4.581 -6.630 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.006 -5.070 -5.153 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.872 -1.916 -6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.190 -2.566 -7.830 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.498 -2.946 -8.228 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.379 -3.292 -4.715 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.030 -2.724 -4.374 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.210 -2.227 -5.873 1.00 0.00 H new ATOM 478 N LYS A 31 8.694 -6.354 -5.232 1.00 0.00 N ATOM 479 CA LYS A 31 8.631 -7.463 -4.320 1.00 0.00 C ATOM 480 C LYS A 31 8.015 -7.010 -3.023 1.00 0.00 C ATOM 481 O LYS A 31 8.106 -5.847 -2.636 1.00 0.00 O ATOM 482 CB LYS A 31 10.030 -8.030 -4.068 1.00 0.00 C ATOM 483 CG LYS A 31 10.340 -9.276 -4.881 1.00 0.00 C ATOM 484 CD LYS A 31 9.302 -10.365 -4.653 1.00 0.00 C ATOM 485 CE LYS A 31 8.419 -10.559 -5.874 1.00 0.00 C ATOM 486 NZ LYS A 31 9.155 -11.202 -6.997 1.00 0.00 N ATOM 0 H LYS A 31 8.765 -5.446 -4.773 1.00 0.00 H new ATOM 0 HA LYS A 31 8.016 -8.249 -4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.770 -7.263 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.132 -8.264 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.374 -9.021 -5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.327 -9.651 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.804 -11.302 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.684 -10.105 -3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.559 -11.172 -5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.033 -9.593 -6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.483 -11.470 -7.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.853 -10.534 -7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.644 -12.052 -6.650 1.00 0.00 H new ATOM 500 N VAL A 32 7.410 -7.957 -2.360 1.00 0.00 N ATOM 501 CA VAL A 32 6.774 -7.755 -1.075 1.00 0.00 C ATOM 502 C VAL A 32 7.567 -6.797 -0.184 1.00 0.00 C ATOM 503 O VAL A 32 7.006 -6.095 0.657 1.00 0.00 O ATOM 504 CB VAL A 32 6.657 -9.120 -0.372 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.336 -10.208 -1.193 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.249 -9.080 1.022 1.00 0.00 C ATOM 0 H VAL A 32 7.341 -8.916 -2.701 1.00 0.00 H new ATOM 0 HA VAL A 32 5.793 -7.310 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 32 5.595 -9.351 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.242 -11.164 -0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.862 -10.274 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.391 -9.965 -1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.149 -10.060 1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.304 -8.813 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.721 -8.338 1.621 1.00 0.00 H new ATOM 516 N THR A 33 8.875 -6.812 -0.366 1.00 0.00 N ATOM 517 CA THR A 33 9.785 -5.984 0.425 1.00 0.00 C ATOM 518 C THR A 33 9.873 -4.550 -0.094 1.00 0.00 C ATOM 519 O THR A 33 10.093 -3.615 0.680 1.00 0.00 O ATOM 520 CB THR A 33 11.180 -6.610 0.444 1.00 0.00 C ATOM 521 OG1 THR A 33 11.865 -6.342 -0.767 1.00 0.00 O ATOM 522 CG2 THR A 33 11.158 -8.109 0.639 1.00 0.00 C ATOM 0 H THR A 33 9.341 -7.394 -1.062 1.00 0.00 H new ATOM 0 HA THR A 33 9.380 -5.941 1.436 1.00 0.00 H new ATOM 0 HB THR A 33 11.691 -6.157 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.756 -6.749 -0.736 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.179 -8.490 0.643 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.679 -8.345 1.589 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.600 -8.574 -0.174 1.00 0.00 H new ATOM 530 N GLU A 34 9.673 -4.366 -1.394 1.00 0.00 N ATOM 531 CA GLU A 34 9.710 -3.031 -1.976 1.00 0.00 C ATOM 532 C GLU A 34 8.399 -2.318 -1.696 1.00 0.00 C ATOM 533 O GLU A 34 8.353 -1.100 -1.555 1.00 0.00 O ATOM 534 CB GLU A 34 9.953 -3.104 -3.488 1.00 0.00 C ATOM 535 CG GLU A 34 9.542 -1.843 -4.243 1.00 0.00 C ATOM 536 CD GLU A 34 10.482 -0.681 -3.992 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.611 -0.264 -2.822 1.00 0.00 O ATOM 538 OE2 GLU A 34 11.090 -0.188 -4.966 1.00 0.00 O ATOM 0 H GLU A 34 9.485 -5.117 -2.059 1.00 0.00 H new ATOM 0 HA GLU A 34 10.531 -2.475 -1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.011 -3.294 -3.667 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.404 -3.954 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.512 -2.057 -5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.532 -1.559 -3.946 1.00 0.00 H new ATOM 545 N ILE A 35 7.332 -3.096 -1.634 1.00 0.00 N ATOM 546 CA ILE A 35 6.015 -2.562 -1.388 1.00 0.00 C ATOM 547 C ILE A 35 5.947 -1.960 -0.003 1.00 0.00 C ATOM 548 O ILE A 35 5.307 -0.931 0.214 1.00 0.00 O ATOM 549 CB ILE A 35 4.943 -3.660 -1.481 1.00 0.00 C ATOM 550 CG1 ILE A 35 5.051 -4.427 -2.797 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.565 -3.056 -1.331 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.366 -5.773 -2.755 1.00 0.00 C ATOM 0 H ILE A 35 7.359 -4.109 -1.753 1.00 0.00 H new ATOM 0 HA ILE A 35 5.826 -1.802 -2.146 1.00 0.00 H new ATOM 0 HB ILE A 35 5.109 -4.367 -0.669 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.615 -3.828 -3.597 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.103 -4.569 -3.043 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.814 -3.843 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.488 -2.562 -0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.399 -2.327 -2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.478 -6.269 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.818 -6.387 -1.977 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.307 -5.635 -2.539 1.00 0.00 H new ATOM 564 N ALA A 36 6.591 -2.631 0.938 1.00 0.00 N ATOM 565 CA ALA A 36 6.579 -2.188 2.311 1.00 0.00 C ATOM 566 C ALA A 36 7.590 -1.082 2.578 1.00 0.00 C ATOM 567 O ALA A 36 7.437 -0.317 3.530 1.00 0.00 O ATOM 568 CB ALA A 36 6.813 -3.365 3.247 1.00 0.00 C ATOM 0 H ALA A 36 7.126 -3.483 0.770 1.00 0.00 H new ATOM 0 HA ALA A 36 5.593 -1.766 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.801 -3.016 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.025 -4.105 3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.780 -3.818 3.028 1.00 0.00 H new ATOM 574 N LYS A 37 8.619 -0.992 1.747 1.00 0.00 N ATOM 575 CA LYS A 37 9.633 0.041 1.930 1.00 0.00 C ATOM 576 C LYS A 37 9.242 1.310 1.185 1.00 0.00 C ATOM 577 O LYS A 37 9.262 2.417 1.742 1.00 0.00 O ATOM 578 CB LYS A 37 11.006 -0.457 1.462 1.00 0.00 C ATOM 579 CG LYS A 37 11.172 -0.487 -0.049 1.00 0.00 C ATOM 580 CD LYS A 37 12.413 -1.264 -0.458 1.00 0.00 C ATOM 581 CE LYS A 37 13.682 -0.472 -0.187 1.00 0.00 C ATOM 582 NZ LYS A 37 14.796 -1.347 0.272 1.00 0.00 N ATOM 0 H LYS A 37 8.774 -1.610 0.951 1.00 0.00 H new ATOM 0 HA LYS A 37 9.698 0.271 2.993 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.778 0.183 1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.170 -1.460 1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.291 -0.940 -0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.238 0.532 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.449 -2.207 0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.356 -1.510 -1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.983 0.053 -1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.482 0.287 0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.643 -0.769 0.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.519 -1.829 1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 15.005 -2.056 -0.460 1.00 0.00 H new ATOM 596 N LYS A 38 8.853 1.149 -0.074 1.00 0.00 N ATOM 597 CA LYS A 38 8.434 2.275 -0.872 1.00 0.00 C ATOM 598 C LYS A 38 7.232 2.928 -0.223 1.00 0.00 C ATOM 599 O LYS A 38 7.238 4.122 0.058 1.00 0.00 O ATOM 600 CB LYS A 38 8.088 1.838 -2.293 1.00 0.00 C ATOM 601 CG LYS A 38 7.668 2.995 -3.183 1.00 0.00 C ATOM 602 CD LYS A 38 6.297 2.765 -3.796 1.00 0.00 C ATOM 603 CE LYS A 38 6.401 2.356 -5.257 1.00 0.00 C ATOM 604 NZ LYS A 38 7.147 3.359 -6.066 1.00 0.00 N ATOM 0 H LYS A 38 8.822 0.250 -0.555 1.00 0.00 H new ATOM 0 HA LYS A 38 9.255 2.990 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.952 1.341 -2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.283 1.104 -2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.656 3.916 -2.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.403 3.129 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.773 1.990 -3.237 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.703 3.675 -3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.900 1.390 -5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.400 2.229 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.537 3.711 -6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.433 4.153 -5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.993 2.915 -6.476 1.00 0.00 H new ATOM 618 N GLY A 39 6.196 2.134 0.022 1.00 0.00 N ATOM 619 CA GLY A 39 5.008 2.662 0.634 1.00 0.00 C ATOM 620 C GLY A 39 5.314 3.633 1.759 1.00 0.00 C ATOM 621 O GLY A 39 4.742 4.719 1.834 1.00 0.00 O ATOM 0 H GLY A 39 6.165 1.138 -0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.407 3.166 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.407 1.839 1.022 1.00 0.00 H new ATOM 625 N GLY A 40 6.226 3.242 2.619 1.00 0.00 N ATOM 626 CA GLY A 40 6.618 4.085 3.730 1.00 0.00 C ATOM 627 C GLY A 40 7.071 5.449 3.274 1.00 0.00 C ATOM 628 O GLY A 40 6.730 6.458 3.886 1.00 0.00 O ATOM 0 H GLY A 40 6.712 2.346 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.778 4.193 4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.423 3.603 4.284 1.00 0.00 H new ATOM 632 N GLU A 41 7.840 5.489 2.193 1.00 0.00 N ATOM 633 CA GLU A 41 8.323 6.764 1.669 1.00 0.00 C ATOM 634 C GLU A 41 7.156 7.700 1.363 1.00 0.00 C ATOM 635 O GLU A 41 7.176 8.877 1.725 1.00 0.00 O ATOM 636 CB GLU A 41 9.180 6.547 0.411 1.00 0.00 C ATOM 637 CG GLU A 41 8.382 6.350 -0.879 1.00 0.00 C ATOM 638 CD GLU A 41 9.208 6.629 -2.119 1.00 0.00 C ATOM 639 OE1 GLU A 41 9.350 7.815 -2.483 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.713 5.661 -2.727 1.00 0.00 O ATOM 0 H GLU A 41 8.140 4.668 1.668 1.00 0.00 H new ATOM 0 HA GLU A 41 8.946 7.229 2.433 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.841 7.404 0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.815 5.675 0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.007 5.327 -0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.513 7.008 -0.869 1.00 0.00 H new ATOM 647 N MET A 42 6.150 7.167 0.685 1.00 0.00 N ATOM 648 CA MET A 42 4.975 7.937 0.309 1.00 0.00 C ATOM 649 C MET A 42 4.039 8.116 1.492 1.00 0.00 C ATOM 650 O MET A 42 3.367 9.139 1.624 1.00 0.00 O ATOM 651 CB MET A 42 4.229 7.219 -0.807 1.00 0.00 C ATOM 652 CG MET A 42 3.512 5.971 -0.329 1.00 0.00 C ATOM 653 SD MET A 42 2.355 5.335 -1.552 1.00 0.00 S ATOM 654 CE MET A 42 3.158 3.796 -1.964 1.00 0.00 C ATOM 0 H MET A 42 6.126 6.193 0.382 1.00 0.00 H new ATOM 0 HA MET A 42 5.306 8.919 -0.029 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.504 7.901 -1.250 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.934 6.948 -1.593 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.246 5.201 -0.093 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.976 6.194 0.593 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.836 3.471 -2.953 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.239 3.938 -1.963 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.891 3.038 -1.228 1.00 0.00 H new ATOM 664 N TRP A 43 3.994 7.099 2.340 1.00 0.00 N ATOM 665 CA TRP A 43 3.146 7.106 3.502 1.00 0.00 C ATOM 666 C TRP A 43 3.560 8.200 4.488 1.00 0.00 C ATOM 667 O TRP A 43 2.731 9.013 4.894 1.00 0.00 O ATOM 668 CB TRP A 43 3.204 5.710 4.110 1.00 0.00 C ATOM 669 CG TRP A 43 2.967 5.639 5.565 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.904 5.653 6.532 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.711 5.506 6.203 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.303 5.536 7.768 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.942 5.443 7.582 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.411 5.437 5.726 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.901 5.307 8.498 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.623 5.303 6.626 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.375 5.237 8.001 1.00 0.00 C ATOM 0 H TRP A 43 4.548 6.249 2.233 1.00 0.00 H new ATOM 0 HA TRP A 43 2.117 7.342 3.232 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.466 5.084 3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.183 5.281 3.898 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.967 5.742 6.365 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.785 5.521 8.667 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.212 5.488 4.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.092 5.259 9.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.639 5.248 6.265 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.204 5.129 8.684 1.00 0.00 H new ATOM 688 N LYS A 44 4.838 8.216 4.877 1.00 0.00 N ATOM 689 CA LYS A 44 5.347 9.215 5.822 1.00 0.00 C ATOM 690 C LYS A 44 4.717 10.589 5.583 1.00 0.00 C ATOM 691 O LYS A 44 4.467 11.341 6.525 1.00 0.00 O ATOM 692 CB LYS A 44 6.870 9.314 5.712 1.00 0.00 C ATOM 693 CG LYS A 44 7.608 8.553 6.801 1.00 0.00 C ATOM 694 CD LYS A 44 7.790 7.090 6.432 1.00 0.00 C ATOM 695 CE LYS A 44 8.362 6.290 7.591 1.00 0.00 C ATOM 696 NZ LYS A 44 9.763 6.686 7.901 1.00 0.00 N ATOM 0 H LYS A 44 5.539 7.549 4.553 1.00 0.00 H new ATOM 0 HA LYS A 44 5.075 8.891 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.181 8.933 4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.162 10.364 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.583 9.011 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.055 8.627 7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.831 6.667 6.135 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.454 7.011 5.571 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.740 6.435 8.474 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.330 5.228 7.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.128 6.094 8.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.356 6.556 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.786 7.685 8.189 1.00 0.00 H new ATOM 710 N GLU A 45 4.451 10.900 4.318 1.00 0.00 N ATOM 711 CA GLU A 45 3.837 12.173 3.954 1.00 0.00 C ATOM 712 C GLU A 45 2.484 11.934 3.291 1.00 0.00 C ATOM 713 O GLU A 45 2.250 12.349 2.156 1.00 0.00 O ATOM 714 CB GLU A 45 4.755 12.957 3.012 1.00 0.00 C ATOM 715 CG GLU A 45 5.347 12.112 1.897 1.00 0.00 C ATOM 716 CD GLU A 45 6.356 12.874 1.061 1.00 0.00 C ATOM 717 OE1 GLU A 45 7.421 13.239 1.602 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.081 13.105 -0.135 1.00 0.00 O ATOM 0 H GLU A 45 4.651 10.288 3.527 1.00 0.00 H new ATOM 0 HA GLU A 45 3.686 12.759 4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.193 13.781 2.573 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.566 13.398 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.827 11.233 2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.544 11.753 1.253 1.00 0.00 H new ATOM 725 N LEU A 46 1.604 11.241 4.007 1.00 0.00 N ATOM 726 CA LEU A 46 0.277 10.914 3.500 1.00 0.00 C ATOM 727 C LEU A 46 -0.810 11.675 4.275 1.00 0.00 C ATOM 728 O LEU A 46 -0.811 11.681 5.507 1.00 0.00 O ATOM 729 CB LEU A 46 0.082 9.390 3.609 1.00 0.00 C ATOM 730 CG LEU A 46 -1.359 8.881 3.585 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.897 8.855 2.162 1.00 0.00 C ATOM 732 CD2 LEU A 46 -1.446 7.498 4.218 1.00 0.00 C ATOM 0 H LEU A 46 1.789 10.893 4.948 1.00 0.00 H new ATOM 0 HA LEU A 46 0.191 11.219 2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.624 8.918 2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.547 9.052 4.535 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.975 9.566 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.924 8.490 2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.873 9.862 1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.280 8.195 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.479 7.151 4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.816 6.803 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.106 7.549 5.252 1.00 0.00 H new ATOM 744 N LYS A 47 -1.742 12.302 3.548 1.00 0.00 N ATOM 745 CA LYS A 47 -2.842 13.049 4.175 1.00 0.00 C ATOM 746 C LYS A 47 -4.038 12.146 4.413 1.00 0.00 C ATOM 747 O LYS A 47 -5.064 12.570 4.942 1.00 0.00 O ATOM 748 CB LYS A 47 -3.241 14.252 3.318 1.00 0.00 C ATOM 749 CG LYS A 47 -3.679 15.459 4.132 1.00 0.00 C ATOM 750 CD LYS A 47 -2.511 16.077 4.884 1.00 0.00 C ATOM 751 CE LYS A 47 -1.713 17.018 3.997 1.00 0.00 C ATOM 752 NZ LYS A 47 -0.352 17.278 4.544 1.00 0.00 N ATOM 0 H LYS A 47 -1.758 12.308 2.528 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.492 13.417 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.397 14.535 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.052 13.960 2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.122 16.204 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.452 15.161 4.840 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.883 16.621 5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.859 15.288 5.258 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.627 16.590 2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.249 17.961 3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.160 17.924 3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.433 17.710 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.169 16.381 4.618 1.00 0.00 H new ATOM 766 N ASP A 48 -3.854 10.881 4.094 1.00 0.00 N ATOM 767 CA ASP A 48 -4.853 9.871 4.341 1.00 0.00 C ATOM 768 C ASP A 48 -4.344 9.012 5.492 1.00 0.00 C ATOM 769 O ASP A 48 -4.954 8.013 5.861 1.00 0.00 O ATOM 770 CB ASP A 48 -5.087 9.016 3.093 1.00 0.00 C ATOM 771 CG ASP A 48 -6.438 8.328 3.110 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.962 8.076 4.215 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.973 8.044 2.018 1.00 0.00 O ATOM 0 H ASP A 48 -3.004 10.527 3.655 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.808 10.332 4.594 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.014 9.645 2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.301 8.265 3.017 1.00 0.00 H new ATOM 778 N LYS A 49 -3.201 9.438 6.053 1.00 0.00 N ATOM 779 CA LYS A 49 -2.561 8.753 7.162 1.00 0.00 C ATOM 780 C LYS A 49 -3.162 9.196 8.476 1.00 0.00 C ATOM 781 O LYS A 49 -3.280 8.409 9.409 1.00 0.00 O ATOM 782 CB LYS A 49 -1.063 9.042 7.181 1.00 0.00 C ATOM 783 CG LYS A 49 -0.291 8.091 8.073 1.00 0.00 C ATOM 784 CD LYS A 49 0.649 8.837 9.004 1.00 0.00 C ATOM 785 CE LYS A 49 1.837 9.411 8.250 1.00 0.00 C ATOM 786 NZ LYS A 49 2.976 9.719 9.159 1.00 0.00 N ATOM 0 H LYS A 49 -2.702 10.271 5.741 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.722 7.683 7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.673 8.977 6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.900 10.065 7.521 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.989 7.495 8.661 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.281 7.397 7.457 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.108 9.642 9.501 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.003 8.162 9.784 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.161 8.701 7.489 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.532 10.319 7.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.766 10.108 8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.674 10.416 9.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.284 8.848 9.637 1.00 0.00 H new ATOM 800 N SER A 50 -3.617 10.439 8.527 1.00 0.00 N ATOM 801 CA SER A 50 -4.278 10.933 9.715 1.00 0.00 C ATOM 802 C SER A 50 -5.650 10.290 9.754 1.00 0.00 C ATOM 803 O SER A 50 -6.264 10.136 10.810 1.00 0.00 O ATOM 804 CB SER A 50 -4.399 12.458 9.681 1.00 0.00 C ATOM 805 OG SER A 50 -4.681 12.919 8.372 1.00 0.00 O ATOM 0 H SER A 50 -3.540 11.114 7.766 1.00 0.00 H new ATOM 0 HA SER A 50 -3.703 10.681 10.606 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.189 12.778 10.360 1.00 0.00 H new ATOM 0 HB3 SER A 50 -3.472 12.907 10.036 1.00 0.00 H new ATOM 0 HG SER A 50 -4.755 13.896 8.378 1.00 0.00 H new ATOM 811 N LYS A 51 -6.109 9.907 8.564 1.00 0.00 N ATOM 812 CA LYS A 51 -7.406 9.260 8.404 1.00 0.00 C ATOM 813 C LYS A 51 -7.264 7.741 8.466 1.00 0.00 C ATOM 814 O LYS A 51 -8.121 7.049 9.015 1.00 0.00 O ATOM 815 CB LYS A 51 -8.045 9.671 7.077 1.00 0.00 C ATOM 816 CG LYS A 51 -9.545 9.429 7.023 1.00 0.00 C ATOM 817 CD LYS A 51 -9.868 8.074 6.415 1.00 0.00 C ATOM 818 CE LYS A 51 -11.111 8.138 5.541 1.00 0.00 C ATOM 819 NZ LYS A 51 -12.271 8.726 6.266 1.00 0.00 N ATOM 0 H LYS A 51 -5.596 10.036 7.692 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.050 9.582 9.222 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.850 10.729 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.567 9.120 6.267 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.960 9.486 8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.021 10.215 6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.022 7.729 5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.018 7.344 7.210 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.899 8.732 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.367 7.135 5.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.146 8.524 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.333 8.310 7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.145 9.755 6.346 1.00 0.00 H new ATOM 833 N TRP A 52 -6.173 7.230 7.902 1.00 0.00 N ATOM 834 CA TRP A 52 -5.914 5.793 7.894 1.00 0.00 C ATOM 835 C TRP A 52 -5.372 5.336 9.243 1.00 0.00 C ATOM 836 O TRP A 52 -5.707 4.257 9.724 1.00 0.00 O ATOM 837 CB TRP A 52 -4.917 5.431 6.790 1.00 0.00 C ATOM 838 CG TRP A 52 -5.560 5.183 5.457 1.00 0.00 C ATOM 839 CD1 TRP A 52 -5.272 5.816 4.282 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.594 4.235 5.159 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.062 5.322 3.272 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.881 4.350 3.785 1.00 0.00 C ATOM 843 CE3 TRP A 52 -7.305 3.298 5.917 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -7.846 3.566 3.156 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -8.262 2.521 5.291 1.00 0.00 C ATOM 846 CH2 TRP A 52 -8.524 2.659 3.923 1.00 0.00 C ATOM 0 H TRP A 52 -5.454 7.790 7.444 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.858 5.283 7.701 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.191 6.238 6.689 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.365 4.540 7.089 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.531 6.592 4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.042 5.629 2.299 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -7.110 3.184 6.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.051 3.671 2.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.817 1.795 5.867 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -9.277 2.036 3.463 1.00 0.00 H new ATOM 857 N GLU A 53 -4.543 6.170 9.858 1.00 0.00 N ATOM 858 CA GLU A 53 -3.970 5.845 11.160 1.00 0.00 C ATOM 859 C GLU A 53 -5.064 5.483 12.133 1.00 0.00 C ATOM 860 O GLU A 53 -4.885 4.631 13.003 1.00 0.00 O ATOM 861 CB GLU A 53 -3.180 7.022 11.726 1.00 0.00 C ATOM 862 CG GLU A 53 -1.789 7.138 11.155 1.00 0.00 C ATOM 863 CD GLU A 53 -1.179 8.511 11.358 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.892 9.514 11.151 1.00 0.00 O ATOM 865 OE2 GLU A 53 0.013 8.583 11.725 1.00 0.00 O ATOM 0 H GLU A 53 -4.253 7.072 9.480 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.296 4.999 11.021 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.725 7.945 11.527 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.113 6.918 12.809 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.148 6.389 11.620 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.820 6.914 10.089 1.00 0.00 H new ATOM 872 N ASP A 54 -6.200 6.147 11.988 1.00 0.00 N ATOM 873 CA ASP A 54 -7.313 5.893 12.869 1.00 0.00 C ATOM 874 C ASP A 54 -7.797 4.480 12.711 1.00 0.00 C ATOM 875 O ASP A 54 -8.182 3.844 13.683 1.00 0.00 O ATOM 876 CB ASP A 54 -8.448 6.893 12.640 1.00 0.00 C ATOM 877 CG ASP A 54 -9.150 7.275 13.929 1.00 0.00 C ATOM 878 OD1 ASP A 54 -10.119 6.584 14.304 1.00 0.00 O ATOM 879 OD2 ASP A 54 -8.729 8.266 14.562 1.00 0.00 O ATOM 0 H ASP A 54 -6.368 6.857 11.275 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.967 6.024 13.894 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.048 7.790 12.167 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.173 6.464 11.948 1.00 0.00 H new ATOM 884 N ALA A 55 -7.730 3.960 11.504 1.00 0.00 N ATOM 885 CA ALA A 55 -8.121 2.589 11.290 1.00 0.00 C ATOM 886 C ALA A 55 -7.255 1.709 12.185 1.00 0.00 C ATOM 887 O ALA A 55 -7.730 0.761 12.807 1.00 0.00 O ATOM 888 CB ALA A 55 -7.962 2.213 9.826 1.00 0.00 C ATOM 0 H ALA A 55 -7.414 4.457 10.671 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.172 2.448 11.544 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.262 1.175 9.682 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.590 2.860 9.214 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.920 2.334 9.530 1.00 0.00 H new ATOM 894 N ALA A 56 -5.959 2.016 12.190 1.00 0.00 N ATOM 895 CA ALA A 56 -4.964 1.257 12.942 1.00 0.00 C ATOM 896 C ALA A 56 -5.176 1.314 14.449 1.00 0.00 C ATOM 897 O ALA A 56 -5.270 0.278 15.110 1.00 0.00 O ATOM 898 CB ALA A 56 -3.574 1.775 12.624 1.00 0.00 C ATOM 0 H ALA A 56 -5.569 2.802 11.670 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.075 0.217 12.635 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.836 1.205 13.188 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.380 1.665 11.557 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.506 2.828 12.898 1.00 0.00 H new ATOM 904 N ALA A 57 -5.242 2.525 14.992 1.00 0.00 N ATOM 905 CA ALA A 57 -5.434 2.700 16.429 1.00 0.00 C ATOM 906 C ALA A 57 -6.829 2.257 16.854 1.00 0.00 C ATOM 907 O ALA A 57 -7.046 1.848 17.994 1.00 0.00 O ATOM 908 CB ALA A 57 -5.197 4.150 16.820 1.00 0.00 C ATOM 0 H ALA A 57 -5.166 3.395 14.464 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.709 2.072 16.947 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.344 4.266 17.894 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.178 4.435 16.560 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.900 4.790 16.287 1.00 0.00 H new ATOM 914 N LYS A 58 -7.768 2.355 15.925 1.00 0.00 N ATOM 915 CA LYS A 58 -9.150 1.981 16.192 1.00 0.00 C ATOM 916 C LYS A 58 -9.342 0.470 16.102 1.00 0.00 C ATOM 917 O LYS A 58 -10.127 -0.104 16.859 1.00 0.00 O ATOM 918 CB LYS A 58 -10.103 2.709 15.233 1.00 0.00 C ATOM 919 CG LYS A 58 -10.325 2.001 13.903 1.00 0.00 C ATOM 920 CD LYS A 58 -11.415 2.678 13.087 1.00 0.00 C ATOM 921 CE LYS A 58 -10.983 4.055 12.606 1.00 0.00 C ATOM 922 NZ LYS A 58 -12.142 4.977 12.453 1.00 0.00 N ATOM 0 H LYS A 58 -7.598 2.691 14.977 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.388 2.286 17.211 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.066 2.838 15.727 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.709 3.706 15.038 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.395 1.993 13.334 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.597 0.961 14.084 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.667 2.055 12.229 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.318 2.770 13.691 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.271 4.480 13.314 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.465 3.961 11.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.806 5.905 12.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.809 4.584 11.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.621 5.087 13.369 1.00 0.00 H new ATOM 936 N ASP A 59 -8.641 -0.176 15.174 1.00 0.00 N ATOM 937 CA ASP A 59 -8.770 -1.615 15.011 1.00 0.00 C ATOM 938 C ASP A 59 -7.993 -2.355 16.089 1.00 0.00 C ATOM 939 O ASP A 59 -8.405 -3.423 16.523 1.00 0.00 O ATOM 940 CB ASP A 59 -8.304 -2.046 13.614 1.00 0.00 C ATOM 941 CG ASP A 59 -8.982 -3.317 13.142 1.00 0.00 C ATOM 942 OD1 ASP A 59 -10.222 -3.307 12.993 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.275 -4.321 12.921 1.00 0.00 O ATOM 0 H ASP A 59 -7.986 0.271 14.532 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.824 -1.874 15.115 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -8.507 -1.245 12.904 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.224 -2.197 13.625 1.00 0.00 H new ATOM 948 N LYS A 60 -6.876 -1.783 16.530 1.00 0.00 N ATOM 949 CA LYS A 60 -6.079 -2.414 17.578 1.00 0.00 C ATOM 950 C LYS A 60 -6.826 -2.330 18.896 1.00 0.00 C ATOM 951 O LYS A 60 -6.757 -3.226 19.737 1.00 0.00 O ATOM 952 CB LYS A 60 -4.690 -1.767 17.684 1.00 0.00 C ATOM 953 CG LYS A 60 -4.667 -0.439 18.431 1.00 0.00 C ATOM 954 CD LYS A 60 -3.639 -0.446 19.552 1.00 0.00 C ATOM 955 CE LYS A 60 -2.349 0.238 19.130 1.00 0.00 C ATOM 956 NZ LYS A 60 -2.395 1.707 19.369 1.00 0.00 N ATOM 0 H LYS A 60 -6.506 -0.897 16.185 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.924 -3.463 17.324 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.016 -2.463 18.184 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.298 -1.611 16.679 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.441 0.368 17.734 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.655 -0.236 18.844 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.050 0.058 20.427 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.427 -1.474 19.846 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.513 -0.193 19.680 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.167 0.048 18.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.497 2.136 19.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -3.177 2.123 18.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.543 1.889 20.382 1.00 0.00 H new ATOM 970 N GLN A 61 -7.553 -1.237 19.043 1.00 0.00 N ATOM 971 CA GLN A 61 -8.346 -0.985 20.216 1.00 0.00 C ATOM 972 C GLN A 61 -9.597 -1.848 20.171 1.00 0.00 C ATOM 973 O GLN A 61 -10.000 -2.432 21.171 1.00 0.00 O ATOM 974 CB GLN A 61 -8.705 0.504 20.294 1.00 0.00 C ATOM 975 CG GLN A 61 -10.137 0.786 20.721 1.00 0.00 C ATOM 976 CD GLN A 61 -10.228 1.325 22.134 1.00 0.00 C ATOM 977 OE1 GLN A 61 -10.145 2.534 22.359 1.00 0.00 O ATOM 978 NE2 GLN A 61 -10.398 0.426 23.095 1.00 0.00 N ATOM 0 H GLN A 61 -7.605 -0.498 18.342 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.777 -1.242 21.110 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.028 0.992 20.995 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.534 0.958 19.318 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.583 1.504 20.033 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.721 -0.131 20.648 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.461 -0.565 22.861 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -10.465 0.726 24.068 1.00 0.00 H new ATOM 987 N ARG A 62 -10.218 -1.910 19.003 1.00 0.00 N ATOM 988 CA ARG A 62 -11.429 -2.690 18.839 1.00 0.00 C ATOM 989 C ARG A 62 -11.138 -4.183 18.736 1.00 0.00 C ATOM 990 O ARG A 62 -12.050 -5.006 18.831 1.00 0.00 O ATOM 991 CB ARG A 62 -12.193 -2.231 17.599 1.00 0.00 C ATOM 992 CG ARG A 62 -13.056 -3.322 16.991 1.00 0.00 C ATOM 993 CD ARG A 62 -13.665 -2.882 15.673 1.00 0.00 C ATOM 994 NE ARG A 62 -12.639 -2.488 14.710 1.00 0.00 N ATOM 995 CZ ARG A 62 -12.867 -1.683 13.672 1.00 0.00 C ATOM 996 NH1 ARG A 62 -14.084 -1.202 13.450 1.00 0.00 N ATOM 997 NH2 ARG A 62 -11.876 -1.361 12.853 1.00 0.00 N ATOM 0 H ARG A 62 -9.903 -1.431 18.160 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.039 -2.527 19.728 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.824 -1.382 17.862 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.482 -1.880 16.851 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.455 -4.217 16.834 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.850 -3.590 17.688 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.261 -3.695 15.258 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.342 -2.046 15.846 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.694 -2.850 14.839 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -14.851 -1.448 14.075 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -14.252 -0.587 12.654 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -10.939 -1.729 13.017 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -12.050 -0.745 12.059 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.881 -4.535 18.537 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.518 -5.939 18.412 1.00 0.00 C ATOM 1013 C TYR A 63 -9.141 -6.480 19.765 1.00 0.00 C ATOM 1014 O TYR A 63 -9.601 -7.534 20.177 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.367 -6.125 17.424 1.00 0.00 C ATOM 1016 CG TYR A 63 -8.825 -6.312 15.996 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -9.895 -5.585 15.488 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -8.189 -7.214 15.157 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -10.317 -5.755 14.184 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -8.603 -7.389 13.851 1.00 0.00 C ATOM 1021 CZ TYR A 63 -9.666 -6.657 13.369 1.00 0.00 C ATOM 1022 OH TYR A 63 -10.083 -6.828 12.068 1.00 0.00 O ATOM 0 H TYR A 63 -9.103 -3.881 18.459 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.376 -6.489 18.027 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -7.710 -5.257 17.476 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.777 -6.991 17.724 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -10.405 -4.876 16.123 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -7.355 -7.790 15.531 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -11.152 -5.185 13.805 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.096 -8.096 13.211 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.519 -7.498 11.629 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.348 -5.705 20.471 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.942 -6.042 21.804 1.00 0.00 C ATOM 1034 C HIS A 64 -9.131 -5.826 22.736 1.00 0.00 C ATOM 1035 O HIS A 64 -9.111 -6.191 23.909 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.753 -5.180 22.188 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.140 -3.926 22.866 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.964 -3.022 22.279 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.828 -3.432 24.075 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.155 -2.007 23.085 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.474 -2.225 24.196 1.00 0.00 N ATOM 0 H HIS A 64 -7.969 -4.822 20.129 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.634 -7.085 21.877 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.094 -5.751 22.842 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.182 -4.940 21.291 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.190 -3.896 24.813 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.765 -1.140 22.877 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -7.434 -1.604 25.004 1.00 0.00 H new