USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 433 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 16 GLN : amide:sc= 0 X(o=-1.7,f=-1.7) USER MOD Set 1.2: A 54 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.3!) USER MOD Set 1.3: A 58 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 47 THR OG1 : rot 132:sc= -2.08! USER MOD Set 2.2: A 50 GLN : amide:sc= -6.54! C(o=-8.6!,f=-8.2!) USER MOD Set 3.1: A 25 LYS NZ :NH3+ -148:sc= 1.26 (180deg=0.162) USER MOD Set 3.2: A 26 TYR OH : rot 30:sc= -0.499 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc=0.000748 USER MOD Single : A 37 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN :FLIP amide:sc= 0.00743 F(o=-0.86,f=0.0074) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 57 LYS NZ :NH3+ -125:sc=-0.00644 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 116 N TRP A 11 4.175 1.557 9.702 1.00 0.00 N ATOM 117 CA TRP A 11 2.737 1.328 9.604 1.00 0.00 C ATOM 118 C TRP A 11 2.220 0.581 10.828 1.00 0.00 C ATOM 119 O TRP A 11 2.900 -0.291 11.370 1.00 0.00 O ATOM 120 CB TRP A 11 2.412 0.539 8.335 1.00 0.00 C ATOM 121 CG TRP A 11 2.238 1.406 7.125 1.00 0.00 C ATOM 122 CD1 TRP A 11 3.155 2.270 6.598 1.00 0.00 C ATOM 123 CD2 TRP A 11 1.077 1.492 6.292 1.00 0.00 C ATOM 124 NE1 TRP A 11 2.633 2.890 5.488 1.00 0.00 N ATOM 125 CE2 TRP A 11 1.360 2.429 5.278 1.00 0.00 C ATOM 126 CE3 TRP A 11 -0.174 0.869 6.302 1.00 0.00 C ATOM 127 CZ2 TRP A 11 0.437 2.755 4.288 1.00 0.00 C ATOM 128 CZ3 TRP A 11 -1.089 1.194 5.319 1.00 0.00 C ATOM 129 CH2 TRP A 11 -0.780 2.130 4.323 1.00 0.00 C ATOM 0 HA TRP A 11 2.242 2.298 9.558 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.211 -0.178 8.147 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.499 -0.035 8.496 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.145 2.441 6.995 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.115 3.581 4.914 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.421 0.146 7.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.673 3.476 3.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.059 0.719 5.318 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.517 2.363 3.568 1.00 0.00 H new ATOM 140 N THR A 12 1.012 0.928 11.262 1.00 0.00 N ATOM 141 CA THR A 12 0.404 0.292 12.423 1.00 0.00 C ATOM 142 C THR A 12 -0.532 -0.836 12.005 1.00 0.00 C ATOM 143 O THR A 12 -1.242 -0.728 11.005 1.00 0.00 O ATOM 144 CB THR A 12 -0.382 1.307 13.274 1.00 0.00 C ATOM 145 OG1 THR A 12 -0.933 0.659 14.425 1.00 0.00 O ATOM 146 CG2 THR A 12 -1.498 1.945 12.461 1.00 0.00 C ATOM 0 H THR A 12 0.435 1.647 10.826 1.00 0.00 H new ATOM 0 HA THR A 12 1.218 -0.118 13.021 1.00 0.00 H new ATOM 0 HB THR A 12 0.306 2.090 13.594 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.430 1.312 14.961 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.039 2.658 13.083 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.072 2.463 11.602 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.184 1.172 12.115 1.00 0.00 H new ATOM 154 N VAL A 13 -0.530 -1.918 12.776 1.00 0.00 N ATOM 155 CA VAL A 13 -1.381 -3.066 12.487 1.00 0.00 C ATOM 156 C VAL A 13 -2.704 -2.627 11.869 1.00 0.00 C ATOM 157 O VAL A 13 -2.936 -2.817 10.675 1.00 0.00 O ATOM 158 CB VAL A 13 -1.668 -3.887 13.758 1.00 0.00 C ATOM 159 CG1 VAL A 13 -2.598 -5.049 13.444 1.00 0.00 C ATOM 160 CG2 VAL A 13 -0.370 -4.384 14.375 1.00 0.00 C ATOM 0 H VAL A 13 0.052 -2.024 13.607 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.840 -3.690 11.776 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.164 -3.241 14.483 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.790 -5.618 14.354 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.540 -4.666 13.051 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.132 -5.698 12.702 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.592 -4.962 15.272 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.156 -5.014 13.658 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.257 -3.532 14.638 1.00 0.00 H new ATOM 170 N GLU A 14 -3.568 -2.038 12.690 1.00 0.00 N ATOM 171 CA GLU A 14 -4.868 -1.572 12.223 1.00 0.00 C ATOM 172 C GLU A 14 -4.782 -1.070 10.785 1.00 0.00 C ATOM 173 O GLU A 14 -5.633 -1.389 9.954 1.00 0.00 O ATOM 174 CB GLU A 14 -5.393 -0.459 13.133 1.00 0.00 C ATOM 175 CG GLU A 14 -4.424 0.701 13.295 1.00 0.00 C ATOM 176 CD GLU A 14 -4.918 1.739 14.284 1.00 0.00 C ATOM 177 OE1 GLU A 14 -5.639 1.362 15.231 1.00 0.00 O ATOM 178 OE2 GLU A 14 -4.584 2.930 14.109 1.00 0.00 O ATOM 0 H GLU A 14 -3.391 -1.872 13.681 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.560 -2.414 12.255 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.333 -0.083 12.728 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.614 -0.877 14.115 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.458 0.319 13.626 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.264 1.174 12.326 1.00 0.00 H new ATOM 185 N GLU A 15 -3.749 -0.284 10.499 1.00 0.00 N ATOM 186 CA GLU A 15 -3.553 0.263 9.162 1.00 0.00 C ATOM 187 C GLU A 15 -3.143 -0.832 8.181 1.00 0.00 C ATOM 188 O GLU A 15 -3.719 -0.959 7.101 1.00 0.00 O ATOM 189 CB GLU A 15 -2.491 1.364 9.188 1.00 0.00 C ATOM 190 CG GLU A 15 -3.051 2.743 9.496 1.00 0.00 C ATOM 191 CD GLU A 15 -4.128 2.709 10.563 1.00 0.00 C ATOM 192 OE1 GLU A 15 -5.217 2.161 10.291 1.00 0.00 O ATOM 193 OE2 GLU A 15 -3.882 3.232 11.670 1.00 0.00 O ATOM 0 H GLU A 15 -3.035 -0.012 11.175 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.499 0.689 8.829 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.737 1.112 9.934 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.986 1.393 8.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.241 3.395 9.823 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.461 3.177 8.584 1.00 0.00 H new ATOM 200 N GLN A 16 -2.143 -1.618 8.566 1.00 0.00 N ATOM 201 CA GLN A 16 -1.654 -2.701 7.720 1.00 0.00 C ATOM 202 C GLN A 16 -2.814 -3.462 7.087 1.00 0.00 C ATOM 203 O GLN A 16 -2.895 -3.586 5.865 1.00 0.00 O ATOM 204 CB GLN A 16 -0.784 -3.659 8.535 1.00 0.00 C ATOM 205 CG GLN A 16 0.668 -3.221 8.641 1.00 0.00 C ATOM 206 CD GLN A 16 1.621 -4.391 8.785 1.00 0.00 C ATOM 207 OE1 GLN A 16 2.313 -4.764 7.837 1.00 0.00 O ATOM 208 NE2 GLN A 16 1.664 -4.977 9.976 1.00 0.00 N ATOM 0 H GLN A 16 -1.656 -1.526 9.457 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.052 -2.264 6.923 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.201 -3.752 9.538 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.824 -4.649 8.081 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.936 -2.646 7.755 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.782 -2.557 9.498 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.073 -4.635 10.734 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.288 -5.769 10.133 1.00 0.00 H new ATOM 217 N LYS A 17 -3.710 -3.971 7.926 1.00 0.00 N ATOM 218 CA LYS A 17 -4.866 -4.721 7.449 1.00 0.00 C ATOM 219 C LYS A 17 -5.868 -3.797 6.764 1.00 0.00 C ATOM 220 O LYS A 17 -6.362 -4.096 5.677 1.00 0.00 O ATOM 221 CB LYS A 17 -5.542 -5.451 8.612 1.00 0.00 C ATOM 222 CG LYS A 17 -5.987 -4.528 9.733 1.00 0.00 C ATOM 223 CD LYS A 17 -6.711 -5.291 10.829 1.00 0.00 C ATOM 224 CE LYS A 17 -6.567 -4.602 12.177 1.00 0.00 C ATOM 225 NZ LYS A 17 -7.111 -5.433 13.287 1.00 0.00 N ATOM 0 H LYS A 17 -3.658 -3.878 8.940 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.517 -5.454 6.722 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.408 -5.994 8.235 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.852 -6.192 9.015 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.119 -4.021 10.154 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.643 -3.756 9.331 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.767 -5.379 10.575 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.313 -6.304 10.893 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.515 -4.389 12.365 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.087 -3.644 12.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.994 -4.928 14.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.121 -5.615 13.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.598 -6.337 13.327 1.00 0.00 H new ATOM 239 N LYS A 18 -6.164 -2.672 7.407 1.00 0.00 N ATOM 240 CA LYS A 18 -7.105 -1.702 6.860 1.00 0.00 C ATOM 241 C LYS A 18 -6.816 -1.436 5.385 1.00 0.00 C ATOM 242 O LYS A 18 -7.732 -1.383 4.563 1.00 0.00 O ATOM 243 CB LYS A 18 -7.035 -0.392 7.648 1.00 0.00 C ATOM 244 CG LYS A 18 -8.009 0.665 7.157 1.00 0.00 C ATOM 245 CD LYS A 18 -8.452 1.582 8.285 1.00 0.00 C ATOM 246 CE LYS A 18 -9.391 2.669 7.785 1.00 0.00 C ATOM 247 NZ LYS A 18 -10.753 2.137 7.502 1.00 0.00 N ATOM 0 H LYS A 18 -5.765 -2.410 8.308 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.109 -2.118 6.947 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.236 -0.599 8.699 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.021 0.004 7.589 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.540 1.255 6.370 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.881 0.181 6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.951 0.996 9.057 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.578 2.040 8.748 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.458 3.462 8.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.980 3.116 6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.363 2.908 7.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.692 1.398 6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.156 1.733 8.372 1.00 0.00 H new ATOM 261 N LEU A 19 -5.540 -1.271 5.058 1.00 0.00 N ATOM 262 CA LEU A 19 -5.130 -1.012 3.681 1.00 0.00 C ATOM 263 C LEU A 19 -5.466 -2.198 2.782 1.00 0.00 C ATOM 264 O LEU A 19 -6.057 -2.031 1.715 1.00 0.00 O ATOM 265 CB LEU A 19 -3.630 -0.720 3.621 1.00 0.00 C ATOM 266 CG LEU A 19 -2.968 -0.890 2.254 1.00 0.00 C ATOM 267 CD1 LEU A 19 -3.527 0.117 1.261 1.00 0.00 C ATOM 268 CD2 LEU A 19 -1.458 -0.744 2.371 1.00 0.00 C ATOM 0 H LEU A 19 -4.771 -1.312 5.726 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.677 -0.140 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.466 0.304 3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.124 -1.374 4.331 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.189 -1.892 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.044 -0.019 0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.601 -0.035 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.337 1.128 1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.003 -0.868 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.217 0.245 2.760 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.070 -1.505 3.049 1.00 0.00 H new ATOM 280 N GLU A 20 -5.086 -3.393 3.221 1.00 0.00 N ATOM 281 CA GLU A 20 -5.348 -4.606 2.455 1.00 0.00 C ATOM 282 C GLU A 20 -6.817 -4.687 2.050 1.00 0.00 C ATOM 283 O GLU A 20 -7.140 -5.034 0.914 1.00 0.00 O ATOM 284 CB GLU A 20 -4.963 -5.843 3.269 1.00 0.00 C ATOM 285 CG GLU A 20 -3.472 -5.953 3.542 1.00 0.00 C ATOM 286 CD GLU A 20 -3.044 -7.368 3.880 1.00 0.00 C ATOM 287 OE1 GLU A 20 -3.534 -7.911 4.891 1.00 0.00 O ATOM 288 OE2 GLU A 20 -2.217 -7.931 3.132 1.00 0.00 O ATOM 0 H GLU A 20 -4.596 -3.548 4.102 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.741 -4.572 1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.497 -5.823 4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.293 -6.735 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.920 -5.610 2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.207 -5.291 4.366 1.00 0.00 H new ATOM 295 N GLN A 21 -7.702 -4.366 2.989 1.00 0.00 N ATOM 296 CA GLN A 21 -9.137 -4.404 2.730 1.00 0.00 C ATOM 297 C GLN A 21 -9.535 -3.339 1.713 1.00 0.00 C ATOM 298 O GLN A 21 -10.100 -3.649 0.664 1.00 0.00 O ATOM 299 CB GLN A 21 -9.916 -4.200 4.031 1.00 0.00 C ATOM 300 CG GLN A 21 -9.857 -5.396 4.968 1.00 0.00 C ATOM 301 CD GLN A 21 -10.875 -6.463 4.617 1.00 0.00 C ATOM 302 OE1 GLN A 21 -12.064 -6.322 4.902 1.00 0.00 O ATOM 303 NE2 GLN A 21 -10.411 -7.540 3.994 1.00 0.00 N ATOM 0 H GLN A 21 -7.451 -4.077 3.935 1.00 0.00 H new ATOM 0 HA GLN A 21 -9.381 -5.383 2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -9.522 -3.324 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -10.958 -3.987 3.792 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.857 -5.829 4.936 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -10.026 -5.060 5.991 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.417 -7.615 3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.048 -8.292 3.732 1.00 0.00 H new ATOM 312 N LEU A 22 -9.237 -2.084 2.031 1.00 0.00 N ATOM 313 CA LEU A 22 -9.564 -0.973 1.144 1.00 0.00 C ATOM 314 C LEU A 22 -9.168 -1.289 -0.294 1.00 0.00 C ATOM 315 O LEU A 22 -9.982 -1.177 -1.212 1.00 0.00 O ATOM 316 CB LEU A 22 -8.859 0.302 1.611 1.00 0.00 C ATOM 317 CG LEU A 22 -9.318 0.870 2.955 1.00 0.00 C ATOM 318 CD1 LEU A 22 -8.175 1.597 3.646 1.00 0.00 C ATOM 319 CD2 LEU A 22 -10.507 1.800 2.763 1.00 0.00 C ATOM 0 H LEU A 22 -8.770 -1.810 2.896 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.642 -0.818 1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.789 0.101 1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.997 1.069 0.849 1.00 0.00 H new ATOM 0 HG LEU A 22 -9.630 0.041 3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.521 1.994 4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.353 0.902 3.818 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.831 2.417 3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.820 2.195 3.730 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.222 2.624 2.109 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.332 1.248 2.312 1.00 0.00 H new ATOM 331 N LEU A 23 -7.914 -1.685 -0.484 1.00 0.00 N ATOM 332 CA LEU A 23 -7.410 -2.020 -1.811 1.00 0.00 C ATOM 333 C LEU A 23 -8.478 -2.731 -2.636 1.00 0.00 C ATOM 334 O LEU A 23 -8.696 -2.403 -3.802 1.00 0.00 O ATOM 335 CB LEU A 23 -6.165 -2.902 -1.698 1.00 0.00 C ATOM 336 CG LEU A 23 -4.856 -2.177 -1.383 1.00 0.00 C ATOM 337 CD1 LEU A 23 -3.792 -3.167 -0.937 1.00 0.00 C ATOM 338 CD2 LEU A 23 -4.379 -1.388 -2.594 1.00 0.00 C ATOM 0 H LEU A 23 -7.228 -1.782 0.264 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.145 -1.092 -2.317 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.341 -3.647 -0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.041 -3.443 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.037 -1.478 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.867 -2.633 -0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.132 -3.688 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.613 -3.891 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.446 -0.878 -2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.215 -2.068 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.134 -0.652 -2.869 1.00 0.00 H new ATOM 350 N ILE A 24 -9.141 -3.705 -2.021 1.00 0.00 N ATOM 351 CA ILE A 24 -10.189 -4.460 -2.697 1.00 0.00 C ATOM 352 C ILE A 24 -11.499 -3.681 -2.723 1.00 0.00 C ATOM 353 O ILE A 24 -12.222 -3.691 -3.720 1.00 0.00 O ATOM 354 CB ILE A 24 -10.428 -5.822 -2.020 1.00 0.00 C ATOM 355 CG1 ILE A 24 -9.139 -6.648 -2.016 1.00 0.00 C ATOM 356 CG2 ILE A 24 -11.545 -6.577 -2.726 1.00 0.00 C ATOM 357 CD1 ILE A 24 -9.070 -7.655 -0.890 1.00 0.00 C ATOM 0 H ILE A 24 -8.971 -3.990 -1.056 1.00 0.00 H new ATOM 0 HA ILE A 24 -9.848 -4.626 -3.719 1.00 0.00 H new ATOM 0 HB ILE A 24 -10.730 -5.649 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.050 -7.172 -2.967 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.285 -5.974 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -11.702 -7.538 -2.235 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.464 -5.993 -2.681 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.271 -6.742 -3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.130 -8.204 -0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.127 -7.136 0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.903 -8.353 -0.974 1.00 0.00 H new ATOM 369 N LYS A 25 -11.800 -3.004 -1.620 1.00 0.00 N ATOM 370 CA LYS A 25 -13.022 -2.215 -1.515 1.00 0.00 C ATOM 371 C LYS A 25 -13.172 -1.282 -2.712 1.00 0.00 C ATOM 372 O LYS A 25 -14.197 -1.290 -3.394 1.00 0.00 O ATOM 373 CB LYS A 25 -13.019 -1.402 -0.218 1.00 0.00 C ATOM 374 CG LYS A 25 -14.291 -0.602 0.001 1.00 0.00 C ATOM 375 CD LYS A 25 -14.163 0.335 1.190 1.00 0.00 C ATOM 376 CE LYS A 25 -15.349 1.283 1.283 1.00 0.00 C ATOM 377 NZ LYS A 25 -15.161 2.491 0.433 1.00 0.00 N ATOM 0 H LYS A 25 -11.214 -2.986 -0.785 1.00 0.00 H new ATOM 0 HA LYS A 25 -13.868 -2.902 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.876 -2.078 0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.168 -0.721 -0.228 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.518 -0.025 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.127 -1.283 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.089 -0.248 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.242 0.911 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.256 0.761 0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.491 1.587 2.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.631 3.305 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.145 2.690 0.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.576 2.323 -0.506 1.00 0.00 H new ATOM 391 N TYR A 26 -12.143 -0.479 -2.963 1.00 0.00 N ATOM 392 CA TYR A 26 -12.161 0.461 -4.077 1.00 0.00 C ATOM 393 C TYR A 26 -11.682 -0.208 -5.362 1.00 0.00 C ATOM 394 O TYR A 26 -10.571 -0.732 -5.443 1.00 0.00 O ATOM 395 CB TYR A 26 -11.284 1.674 -3.763 1.00 0.00 C ATOM 396 CG TYR A 26 -11.880 2.601 -2.728 1.00 0.00 C ATOM 397 CD1 TYR A 26 -12.729 3.636 -3.101 1.00 0.00 C ATOM 398 CD2 TYR A 26 -11.595 2.442 -1.378 1.00 0.00 C ATOM 399 CE1 TYR A 26 -13.276 4.486 -2.159 1.00 0.00 C ATOM 400 CE2 TYR A 26 -12.138 3.287 -0.429 1.00 0.00 C ATOM 401 CZ TYR A 26 -12.978 4.307 -0.825 1.00 0.00 C ATOM 402 OH TYR A 26 -13.520 5.151 0.117 1.00 0.00 O ATOM 0 H TYR A 26 -11.286 -0.461 -2.410 1.00 0.00 H new ATOM 0 HA TYR A 26 -13.189 0.793 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.312 1.328 -3.412 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -11.110 2.233 -4.682 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -12.965 3.778 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.938 1.644 -1.065 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -13.933 5.286 -2.466 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -11.906 3.150 0.617 1.00 0.00 H new ATOM 0 HH TYR A 26 -14.392 5.472 -0.194 1.00 0.00 H new ATOM 412 N PRO A 27 -12.541 -0.191 -6.392 1.00 0.00 N ATOM 413 CA PRO A 27 -12.229 -0.790 -7.693 1.00 0.00 C ATOM 414 C PRO A 27 -11.156 -0.012 -8.447 1.00 0.00 C ATOM 415 O PRO A 27 -10.793 1.106 -8.081 1.00 0.00 O ATOM 416 CB PRO A 27 -13.562 -0.725 -8.443 1.00 0.00 C ATOM 417 CG PRO A 27 -14.296 0.407 -7.813 1.00 0.00 C ATOM 418 CD PRO A 27 -13.883 0.416 -6.367 1.00 0.00 C ATOM 0 HA PRO A 27 -11.830 -1.799 -7.591 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.409 -0.553 -9.508 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.116 -1.659 -8.347 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -14.045 1.351 -8.296 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -15.374 0.275 -7.910 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -13.859 1.428 -5.962 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -14.573 -0.159 -5.748 1.00 0.00 H new ATOM 426 N PRO A 28 -10.635 -0.615 -9.526 1.00 0.00 N ATOM 427 CA PRO A 28 -9.596 0.005 -10.355 1.00 0.00 C ATOM 428 C PRO A 28 -10.122 1.194 -11.152 1.00 0.00 C ATOM 429 O PRO A 28 -11.332 1.373 -11.290 1.00 0.00 O ATOM 430 CB PRO A 28 -9.173 -1.125 -11.297 1.00 0.00 C ATOM 431 CG PRO A 28 -10.360 -2.021 -11.370 1.00 0.00 C ATOM 432 CD PRO A 28 -11.020 -1.947 -10.021 1.00 0.00 C ATOM 0 HA PRO A 28 -8.780 0.405 -9.753 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.906 -0.741 -12.281 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.300 -1.654 -10.914 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.043 -1.700 -12.156 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.063 -3.043 -11.603 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -12.102 -2.050 -10.097 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.670 -2.739 -9.358 1.00 0.00 H new ATOM 440 N GLU A 29 -9.206 2.003 -11.674 1.00 0.00 N ATOM 441 CA GLU A 29 -9.580 3.175 -12.457 1.00 0.00 C ATOM 442 C GLU A 29 -8.561 3.439 -13.562 1.00 0.00 C ATOM 443 O GLU A 29 -7.631 2.658 -13.761 1.00 0.00 O ATOM 444 CB GLU A 29 -9.698 4.403 -11.552 1.00 0.00 C ATOM 445 CG GLU A 29 -8.552 4.544 -10.565 1.00 0.00 C ATOM 446 CD GLU A 29 -7.267 3.915 -11.068 1.00 0.00 C ATOM 447 OE1 GLU A 29 -6.730 4.397 -12.087 1.00 0.00 O ATOM 448 OE2 GLU A 29 -6.800 2.941 -10.442 1.00 0.00 O ATOM 0 H GLU A 29 -8.200 1.869 -11.569 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.548 2.979 -12.919 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.744 5.298 -12.172 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.637 4.349 -11.001 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.380 5.601 -10.363 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.833 4.080 -9.619 1.00 0.00 H new ATOM 455 N GLU A 30 -8.744 4.545 -14.276 1.00 0.00 N ATOM 456 CA GLU A 30 -7.842 4.911 -15.361 1.00 0.00 C ATOM 457 C GLU A 30 -6.601 5.617 -14.822 1.00 0.00 C ATOM 458 O GLU A 30 -5.510 5.492 -15.379 1.00 0.00 O ATOM 459 CB GLU A 30 -8.559 5.814 -16.368 1.00 0.00 C ATOM 460 CG GLU A 30 -9.601 6.722 -15.737 1.00 0.00 C ATOM 461 CD GLU A 30 -10.100 7.788 -16.692 1.00 0.00 C ATOM 462 OE1 GLU A 30 -10.610 7.426 -17.773 1.00 0.00 O ATOM 463 OE2 GLU A 30 -9.982 8.986 -16.358 1.00 0.00 O ATOM 0 H GLU A 30 -9.508 5.203 -14.123 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.529 3.996 -15.863 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.820 6.427 -16.884 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.040 5.192 -17.123 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.444 6.120 -15.397 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -9.175 7.200 -14.855 1.00 0.00 H new ATOM 470 N VAL A 31 -6.776 6.361 -13.734 1.00 0.00 N ATOM 471 CA VAL A 31 -5.672 7.087 -13.119 1.00 0.00 C ATOM 472 C VAL A 31 -5.262 6.447 -11.797 1.00 0.00 C ATOM 473 O VAL A 31 -5.810 6.771 -10.744 1.00 0.00 O ATOM 474 CB VAL A 31 -6.039 8.562 -12.870 1.00 0.00 C ATOM 475 CG1 VAL A 31 -4.836 9.332 -12.348 1.00 0.00 C ATOM 476 CG2 VAL A 31 -6.578 9.198 -14.142 1.00 0.00 C ATOM 0 H VAL A 31 -7.672 6.476 -13.261 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.836 7.041 -13.817 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.821 8.600 -12.111 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.115 10.372 -12.178 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.499 8.889 -11.411 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.030 9.288 -13.080 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.832 10.240 -13.948 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.819 9.149 -14.923 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -7.469 8.662 -14.468 1.00 0.00 H new ATOM 486 N GLU A 32 -4.294 5.538 -11.861 1.00 0.00 N ATOM 487 CA GLU A 32 -3.812 4.852 -10.668 1.00 0.00 C ATOM 488 C GLU A 32 -3.697 5.819 -9.493 1.00 0.00 C ATOM 489 O GLU A 32 -3.805 5.420 -8.334 1.00 0.00 O ATOM 490 CB GLU A 32 -2.454 4.202 -10.941 1.00 0.00 C ATOM 491 CG GLU A 32 -2.206 2.944 -10.125 1.00 0.00 C ATOM 492 CD GLU A 32 -0.972 2.188 -10.578 1.00 0.00 C ATOM 493 OE1 GLU A 32 -0.596 2.320 -11.761 1.00 0.00 O ATOM 494 OE2 GLU A 32 -0.383 1.464 -9.748 1.00 0.00 O ATOM 0 H GLU A 32 -3.829 5.260 -12.725 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.533 4.077 -10.409 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.384 3.957 -12.001 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.666 4.924 -10.728 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.097 3.213 -9.074 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.075 2.290 -10.199 1.00 0.00 H new ATOM 501 N SER A 33 -3.478 7.093 -9.802 1.00 0.00 N ATOM 502 CA SER A 33 -3.345 8.117 -8.773 1.00 0.00 C ATOM 503 C SER A 33 -4.657 8.303 -8.018 1.00 0.00 C ATOM 504 O SER A 33 -4.756 7.978 -6.834 1.00 0.00 O ATOM 505 CB SER A 33 -2.910 9.445 -9.398 1.00 0.00 C ATOM 506 OG SER A 33 -1.920 9.241 -10.391 1.00 0.00 O ATOM 0 H SER A 33 -3.389 7.441 -10.757 1.00 0.00 H new ATOM 0 HA SER A 33 -2.583 7.789 -8.066 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.774 9.944 -9.838 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.521 10.105 -8.623 1.00 0.00 H new ATOM 0 HG SER A 33 -1.660 10.104 -10.776 1.00 0.00 H new ATOM 512 N ARG A 34 -5.662 8.827 -8.711 1.00 0.00 N ATOM 513 CA ARG A 34 -6.969 9.058 -8.107 1.00 0.00 C ATOM 514 C ARG A 34 -7.386 7.871 -7.243 1.00 0.00 C ATOM 515 O ARG A 34 -8.069 8.036 -6.232 1.00 0.00 O ATOM 516 CB ARG A 34 -8.019 9.307 -9.191 1.00 0.00 C ATOM 517 CG ARG A 34 -8.611 8.032 -9.770 1.00 0.00 C ATOM 518 CD ARG A 34 -9.820 8.326 -10.643 1.00 0.00 C ATOM 519 NE ARG A 34 -10.929 8.884 -9.873 1.00 0.00 N ATOM 520 CZ ARG A 34 -11.902 9.612 -10.408 1.00 0.00 C ATOM 521 NH1 ARG A 34 -11.904 9.869 -11.709 1.00 0.00 N ATOM 522 NH2 ARG A 34 -12.877 10.085 -9.642 1.00 0.00 N ATOM 0 H ARG A 34 -5.597 9.100 -9.692 1.00 0.00 H new ATOM 0 HA ARG A 34 -6.897 9.941 -7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.823 9.914 -8.774 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.567 9.886 -9.996 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -7.854 7.512 -10.358 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.900 7.363 -8.959 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -9.537 9.025 -11.430 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.145 7.408 -11.133 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.957 8.704 -8.869 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.157 9.507 -12.301 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.653 10.429 -12.117 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.880 9.889 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.624 10.644 -10.054 1.00 0.00 H new ATOM 536 N ARG A 35 -6.969 6.676 -7.649 1.00 0.00 N ATOM 537 CA ARG A 35 -7.301 5.461 -6.913 1.00 0.00 C ATOM 538 C ARG A 35 -6.781 5.535 -5.480 1.00 0.00 C ATOM 539 O ARG A 35 -7.549 5.419 -4.525 1.00 0.00 O ATOM 540 CB ARG A 35 -6.714 4.237 -7.618 1.00 0.00 C ATOM 541 CG ARG A 35 -7.049 2.921 -6.934 1.00 0.00 C ATOM 542 CD ARG A 35 -6.374 1.747 -7.624 1.00 0.00 C ATOM 543 NE ARG A 35 -6.218 0.603 -6.729 1.00 0.00 N ATOM 544 CZ ARG A 35 -5.816 -0.597 -7.134 1.00 0.00 C ATOM 545 NH1 ARG A 35 -5.529 -0.808 -8.411 1.00 0.00 N ATOM 546 NH2 ARG A 35 -5.699 -1.588 -6.260 1.00 0.00 N ATOM 0 H ARG A 35 -6.401 6.523 -8.482 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.387 5.368 -6.883 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.082 4.208 -8.644 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.631 4.344 -7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.734 2.961 -5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.129 2.773 -6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.962 1.450 -8.493 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.395 2.056 -7.991 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.429 0.732 -5.740 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.617 -0.048 -9.086 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.221 -1.730 -8.719 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.918 -1.429 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.390 -2.509 -6.571 1.00 0.00 H new ATOM 560 N TRP A 36 -5.475 5.727 -5.340 1.00 0.00 N ATOM 561 CA TRP A 36 -4.853 5.815 -4.023 1.00 0.00 C ATOM 562 C TRP A 36 -5.541 6.871 -3.166 1.00 0.00 C ATOM 563 O TRP A 36 -5.628 6.731 -1.946 1.00 0.00 O ATOM 564 CB TRP A 36 -3.365 6.142 -4.161 1.00 0.00 C ATOM 565 CG TRP A 36 -2.670 5.320 -5.203 1.00 0.00 C ATOM 566 CD1 TRP A 36 -1.837 5.775 -6.185 1.00 0.00 C ATOM 567 CD2 TRP A 36 -2.749 3.900 -5.368 1.00 0.00 C ATOM 568 NE1 TRP A 36 -1.394 4.724 -6.951 1.00 0.00 N ATOM 569 CE2 TRP A 36 -1.938 3.563 -6.470 1.00 0.00 C ATOM 570 CE3 TRP A 36 -3.424 2.880 -4.692 1.00 0.00 C ATOM 571 CZ2 TRP A 36 -1.787 2.250 -6.908 1.00 0.00 C ATOM 572 CZ3 TRP A 36 -3.273 1.578 -5.128 1.00 0.00 C ATOM 573 CH2 TRP A 36 -2.460 1.272 -6.227 1.00 0.00 C ATOM 0 H TRP A 36 -4.826 5.825 -6.121 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.962 4.848 -3.531 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -3.254 7.198 -4.408 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -2.876 5.986 -3.200 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -1.566 6.809 -6.337 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -0.762 4.797 -7.749 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.053 3.106 -3.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.161 2.012 -7.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -3.791 0.782 -4.613 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.362 0.244 -6.543 1.00 0.00 H new ATOM 584 N GLN A 37 -6.028 7.926 -3.811 1.00 0.00 N ATOM 585 CA GLN A 37 -6.708 9.005 -3.105 1.00 0.00 C ATOM 586 C GLN A 37 -7.963 8.493 -2.407 1.00 0.00 C ATOM 587 O GLN A 37 -8.178 8.752 -1.222 1.00 0.00 O ATOM 588 CB GLN A 37 -7.074 10.128 -4.077 1.00 0.00 C ATOM 589 CG GLN A 37 -6.002 11.199 -4.201 1.00 0.00 C ATOM 590 CD GLN A 37 -6.180 12.322 -3.198 1.00 0.00 C ATOM 591 OE1 GLN A 37 -5.524 12.200 -2.050 1.00 0.00 O flip ATOM 592 NE2 GLN A 37 -6.899 13.288 -3.452 1.00 0.00 N flip ATOM 0 H GLN A 37 -5.964 8.056 -4.821 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.027 9.396 -2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.262 9.699 -5.061 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.004 10.593 -3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.021 10.744 -4.061 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.021 11.612 -5.210 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.385 13.341 -4.347 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.009 14.036 -2.767 1.00 0.00 H new ATOM 601 N LYS A 38 -8.791 7.765 -3.148 1.00 0.00 N ATOM 602 CA LYS A 38 -10.026 7.214 -2.601 1.00 0.00 C ATOM 603 C LYS A 38 -9.741 6.355 -1.373 1.00 0.00 C ATOM 604 O LYS A 38 -10.470 6.412 -0.382 1.00 0.00 O ATOM 605 CB LYS A 38 -10.752 6.383 -3.661 1.00 0.00 C ATOM 606 CG LYS A 38 -11.229 7.198 -4.851 1.00 0.00 C ATOM 607 CD LYS A 38 -12.236 6.426 -5.687 1.00 0.00 C ATOM 608 CE LYS A 38 -12.205 6.866 -7.143 1.00 0.00 C ATOM 609 NZ LYS A 38 -13.440 6.462 -7.871 1.00 0.00 N ATOM 0 H LYS A 38 -8.629 7.542 -4.130 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.664 8.045 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.085 5.597 -4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.609 5.891 -3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.681 8.126 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.375 7.473 -5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.022 5.359 -5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.237 6.575 -5.282 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.092 7.949 -7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.335 6.432 -7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.380 6.780 -8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.535 5.427 -7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.269 6.897 -7.417 1.00 0.00 H new ATOM 623 N ILE A 39 -8.678 5.561 -1.446 1.00 0.00 N ATOM 624 CA ILE A 39 -8.296 4.693 -0.339 1.00 0.00 C ATOM 625 C ILE A 39 -7.764 5.504 0.838 1.00 0.00 C ATOM 626 O ILE A 39 -8.262 5.391 1.958 1.00 0.00 O ATOM 627 CB ILE A 39 -7.228 3.670 -0.768 1.00 0.00 C ATOM 628 CG1 ILE A 39 -7.833 2.638 -1.722 1.00 0.00 C ATOM 629 CG2 ILE A 39 -6.630 2.985 0.452 1.00 0.00 C ATOM 630 CD1 ILE A 39 -6.832 2.056 -2.696 1.00 0.00 C ATOM 0 H ILE A 39 -8.066 5.501 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.196 4.159 -0.032 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.431 4.197 -1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.272 1.829 -1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.644 3.104 -2.282 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.877 2.265 0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.167 3.731 1.098 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.417 2.468 1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.330 1.332 -3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.410 2.855 -3.305 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.033 1.561 -2.144 1.00 0.00 H new ATOM 642 N ALA A 40 -6.751 6.322 0.575 1.00 0.00 N ATOM 643 CA ALA A 40 -6.153 7.155 1.612 1.00 0.00 C ATOM 644 C ALA A 40 -7.224 7.897 2.405 1.00 0.00 C ATOM 645 O ALA A 40 -7.227 7.873 3.635 1.00 0.00 O ATOM 646 CB ALA A 40 -5.172 8.141 0.996 1.00 0.00 C ATOM 0 H ALA A 40 -6.327 6.426 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.613 6.504 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.733 8.756 1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.383 7.595 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.696 8.780 0.285 1.00 0.00 H new ATOM 652 N ASP A 41 -8.131 8.556 1.692 1.00 0.00 N ATOM 653 CA ASP A 41 -9.207 9.305 2.329 1.00 0.00 C ATOM 654 C ASP A 41 -9.815 8.510 3.481 1.00 0.00 C ATOM 655 O ASP A 41 -9.975 9.026 4.587 1.00 0.00 O ATOM 656 CB ASP A 41 -10.290 9.654 1.307 1.00 0.00 C ATOM 657 CG ASP A 41 -11.124 10.847 1.731 1.00 0.00 C ATOM 658 OD1 ASP A 41 -11.708 10.801 2.833 1.00 0.00 O ATOM 659 OD2 ASP A 41 -11.193 11.827 0.959 1.00 0.00 O ATOM 0 H ASP A 41 -8.142 8.586 0.673 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.786 10.227 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.823 9.864 0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.941 8.792 1.163 1.00 0.00 H new ATOM 664 N GLU A 42 -10.152 7.253 3.212 1.00 0.00 N ATOM 665 CA GLU A 42 -10.744 6.388 4.226 1.00 0.00 C ATOM 666 C GLU A 42 -9.823 6.258 5.436 1.00 0.00 C ATOM 667 O GLU A 42 -10.265 6.365 6.581 1.00 0.00 O ATOM 668 CB GLU A 42 -11.034 5.004 3.641 1.00 0.00 C ATOM 669 CG GLU A 42 -12.385 4.904 2.953 1.00 0.00 C ATOM 670 CD GLU A 42 -13.541 5.189 3.892 1.00 0.00 C ATOM 671 OE1 GLU A 42 -13.878 4.303 4.704 1.00 0.00 O ATOM 672 OE2 GLU A 42 -14.107 6.300 3.814 1.00 0.00 O ATOM 0 H GLU A 42 -10.025 6.811 2.301 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.681 6.841 4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.252 4.750 2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.987 4.264 4.440 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.417 5.606 2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.501 3.905 2.533 1.00 0.00 H new ATOM 679 N LEU A 43 -8.541 6.028 5.174 1.00 0.00 N ATOM 680 CA LEU A 43 -7.557 5.883 6.240 1.00 0.00 C ATOM 681 C LEU A 43 -7.485 7.148 7.090 1.00 0.00 C ATOM 682 O LEU A 43 -7.484 7.083 8.319 1.00 0.00 O ATOM 683 CB LEU A 43 -6.180 5.572 5.651 1.00 0.00 C ATOM 684 CG LEU A 43 -5.951 4.127 5.206 1.00 0.00 C ATOM 685 CD1 LEU A 43 -4.946 4.073 4.066 1.00 0.00 C ATOM 686 CD2 LEU A 43 -5.480 3.276 6.376 1.00 0.00 C ATOM 0 H LEU A 43 -8.159 5.938 4.232 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.868 5.056 6.878 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.018 6.225 4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.424 5.827 6.393 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.898 3.723 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.795 3.037 3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.324 4.648 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.997 4.496 4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.322 2.251 6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.545 3.678 6.765 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.235 3.288 7.162 1.00 0.00 H new ATOM 698 N GLY A 44 -7.427 8.298 6.427 1.00 0.00 N ATOM 699 CA GLY A 44 -7.358 9.562 7.137 1.00 0.00 C ATOM 700 C GLY A 44 -5.954 9.887 7.607 1.00 0.00 C ATOM 701 O GLY A 44 -5.528 11.041 7.561 1.00 0.00 O ATOM 0 H GLY A 44 -7.427 8.377 5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.714 10.361 6.486 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.027 9.529 7.997 1.00 0.00 H new ATOM 705 N ASN A 45 -5.232 8.868 8.061 1.00 0.00 N ATOM 706 CA ASN A 45 -3.868 9.051 8.543 1.00 0.00 C ATOM 707 C ASN A 45 -2.871 8.992 7.390 1.00 0.00 C ATOM 708 O ASN A 45 -1.892 9.739 7.363 1.00 0.00 O ATOM 709 CB ASN A 45 -3.525 7.984 9.584 1.00 0.00 C ATOM 710 CG ASN A 45 -2.269 8.321 10.365 1.00 0.00 C ATOM 711 OD1 ASN A 45 -1.334 7.379 10.416 1.00 0.00 O flip ATOM 712 ND2 ASN A 45 -2.141 9.414 10.915 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.569 7.906 8.105 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.802 10.035 9.007 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.360 7.873 10.275 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.393 7.023 9.086 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.885 10.108 10.850 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.290 9.626 11.436 1.00 0.00 H new ATOM 719 N ARG A 46 -3.126 8.100 6.439 1.00 0.00 N ATOM 720 CA ARG A 46 -2.251 7.942 5.284 1.00 0.00 C ATOM 721 C ARG A 46 -2.672 8.876 4.152 1.00 0.00 C ATOM 722 O ARG A 46 -3.678 9.579 4.253 1.00 0.00 O ATOM 723 CB ARG A 46 -2.270 6.492 4.796 1.00 0.00 C ATOM 724 CG ARG A 46 -1.357 5.571 5.589 1.00 0.00 C ATOM 725 CD ARG A 46 0.108 5.846 5.289 1.00 0.00 C ATOM 726 NE ARG A 46 0.987 5.329 6.334 1.00 0.00 N ATOM 727 CZ ARG A 46 1.020 5.811 7.571 1.00 0.00 C ATOM 728 NH1 ARG A 46 0.226 6.815 7.916 1.00 0.00 N ATOM 729 NH2 ARG A 46 1.847 5.288 8.467 1.00 0.00 N ATOM 0 H ARG A 46 -3.932 7.475 6.446 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.237 8.202 5.590 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.290 6.113 4.850 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.975 6.467 3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.542 5.703 6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.590 4.533 5.351 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.374 5.392 4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.261 6.920 5.185 1.00 0.00 H new ATOM 0 HE ARG A 46 1.610 4.555 6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.412 7.219 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.253 7.183 8.867 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.459 4.515 8.206 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.871 5.659 9.417 1.00 0.00 H new ATOM 743 N THR A 47 -1.894 8.878 3.074 1.00 0.00 N ATOM 744 CA THR A 47 -2.184 9.726 1.924 1.00 0.00 C ATOM 745 C THR A 47 -1.968 8.972 0.617 1.00 0.00 C ATOM 746 O THR A 47 -1.277 7.954 0.583 1.00 0.00 O ATOM 747 CB THR A 47 -1.307 10.992 1.925 1.00 0.00 C ATOM 748 OG1 THR A 47 0.069 10.635 1.755 1.00 0.00 O ATOM 749 CG2 THR A 47 -1.479 11.769 3.221 1.00 0.00 C ATOM 0 H THR A 47 -1.058 8.302 2.973 1.00 0.00 H new ATOM 0 HA THR A 47 -3.231 10.019 2.002 1.00 0.00 H new ATOM 0 HB THR A 47 -1.622 11.626 1.096 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.470 11.200 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.850 12.659 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.522 12.065 3.332 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.189 11.141 4.063 1.00 0.00 H new ATOM 757 N ALA A 48 -2.563 9.479 -0.458 1.00 0.00 N ATOM 758 CA ALA A 48 -2.432 8.854 -1.769 1.00 0.00 C ATOM 759 C ALA A 48 -0.992 8.428 -2.033 1.00 0.00 C ATOM 760 O ALA A 48 -0.743 7.392 -2.650 1.00 0.00 O ATOM 761 CB ALA A 48 -2.912 9.804 -2.856 1.00 0.00 C ATOM 0 H ALA A 48 -3.140 10.320 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.055 7.960 -1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.809 9.325 -3.830 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.959 10.054 -2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.313 10.714 -2.834 1.00 0.00 H new ATOM 767 N LYS A 49 -0.046 9.234 -1.563 1.00 0.00 N ATOM 768 CA LYS A 49 1.370 8.941 -1.748 1.00 0.00 C ATOM 769 C LYS A 49 1.805 7.776 -0.864 1.00 0.00 C ATOM 770 O LYS A 49 2.159 6.708 -1.361 1.00 0.00 O ATOM 771 CB LYS A 49 2.214 10.178 -1.431 1.00 0.00 C ATOM 772 CG LYS A 49 2.357 11.133 -2.604 1.00 0.00 C ATOM 773 CD LYS A 49 3.573 10.798 -3.451 1.00 0.00 C ATOM 774 CE LYS A 49 3.232 9.796 -4.544 1.00 0.00 C ATOM 775 NZ LYS A 49 4.326 9.675 -5.546 1.00 0.00 N ATOM 0 H LYS A 49 -0.235 10.096 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 49 1.524 8.661 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.764 10.710 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.206 9.859 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.460 11.090 -3.221 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.440 12.155 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.966 11.709 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.360 10.391 -2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.040 8.821 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.314 10.103 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.055 8.983 -6.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.492 10.600 -5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.196 9.358 -5.073 1.00 0.00 H new ATOM 789 N GLN A 50 1.773 7.991 0.447 1.00 0.00 N ATOM 790 CA GLN A 50 2.163 6.958 1.399 1.00 0.00 C ATOM 791 C GLN A 50 1.608 5.599 0.986 1.00 0.00 C ATOM 792 O GLN A 50 2.272 4.573 1.136 1.00 0.00 O ATOM 793 CB GLN A 50 1.672 7.317 2.803 1.00 0.00 C ATOM 794 CG GLN A 50 2.429 8.474 3.434 1.00 0.00 C ATOM 795 CD GLN A 50 2.901 9.490 2.413 1.00 0.00 C ATOM 796 OE1 GLN A 50 3.671 9.165 1.509 1.00 0.00 O ATOM 797 NE2 GLN A 50 2.440 10.727 2.550 1.00 0.00 N ATOM 0 H GLN A 50 1.481 8.870 0.874 1.00 0.00 H new ATOM 0 HA GLN A 50 3.251 6.899 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.613 7.570 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.762 6.441 3.446 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.787 8.969 4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.289 8.086 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.803 10.952 3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 50 2.722 11.452 1.891 1.00 0.00 H new ATOM 806 N VAL A 51 0.385 5.598 0.465 1.00 0.00 N ATOM 807 CA VAL A 51 -0.260 4.365 0.029 1.00 0.00 C ATOM 808 C VAL A 51 0.372 3.839 -1.255 1.00 0.00 C ATOM 809 O VAL A 51 0.553 2.633 -1.421 1.00 0.00 O ATOM 810 CB VAL A 51 -1.769 4.572 -0.202 1.00 0.00 C ATOM 811 CG1 VAL A 51 -2.408 3.297 -0.729 1.00 0.00 C ATOM 812 CG2 VAL A 51 -2.446 5.027 1.082 1.00 0.00 C ATOM 0 H VAL A 51 -0.179 6.438 0.335 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.119 3.635 0.826 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.901 5.352 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.474 3.462 -0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -1.941 3.019 -1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.268 2.494 -0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -3.512 5.169 0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.306 4.271 1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.006 5.968 1.412 1.00 0.00 H new ATOM 822 N ALA A 52 0.706 4.752 -2.161 1.00 0.00 N ATOM 823 CA ALA A 52 1.320 4.380 -3.430 1.00 0.00 C ATOM 824 C ALA A 52 2.556 3.514 -3.208 1.00 0.00 C ATOM 825 O ALA A 52 2.743 2.500 -3.881 1.00 0.00 O ATOM 826 CB ALA A 52 1.682 5.626 -4.226 1.00 0.00 C ATOM 0 H ALA A 52 0.562 5.754 -2.040 1.00 0.00 H new ATOM 0 HA ALA A 52 0.596 3.796 -3.999 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.140 5.334 -5.171 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.781 6.206 -4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.385 6.231 -3.654 1.00 0.00 H new ATOM 832 N SER A 53 3.396 3.921 -2.262 1.00 0.00 N ATOM 833 CA SER A 53 4.616 3.183 -1.955 1.00 0.00 C ATOM 834 C SER A 53 4.301 1.910 -1.177 1.00 0.00 C ATOM 835 O SER A 53 5.018 0.915 -1.277 1.00 0.00 O ATOM 836 CB SER A 53 5.579 4.061 -1.152 1.00 0.00 C ATOM 837 OG SER A 53 6.053 5.144 -1.933 1.00 0.00 O ATOM 0 H SER A 53 3.255 4.757 -1.695 1.00 0.00 H new ATOM 0 HA SER A 53 5.089 2.903 -2.897 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.074 4.442 -0.264 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.421 3.461 -0.807 1.00 0.00 H new ATOM 0 HG SER A 53 6.665 5.691 -1.397 1.00 0.00 H new ATOM 843 N GLN A 54 3.222 1.950 -0.401 1.00 0.00 N ATOM 844 CA GLN A 54 2.811 0.800 0.395 1.00 0.00 C ATOM 845 C GLN A 54 2.255 -0.307 -0.494 1.00 0.00 C ATOM 846 O GLN A 54 2.471 -1.491 -0.237 1.00 0.00 O ATOM 847 CB GLN A 54 1.763 1.217 1.428 1.00 0.00 C ATOM 848 CG GLN A 54 1.747 0.337 2.668 1.00 0.00 C ATOM 849 CD GLN A 54 3.048 0.399 3.444 1.00 0.00 C ATOM 850 OE1 GLN A 54 3.989 1.086 3.046 1.00 0.00 O ATOM 851 NE2 GLN A 54 3.108 -0.320 4.559 1.00 0.00 N ATOM 0 H GLN A 54 2.617 2.766 -0.307 1.00 0.00 H new ATOM 0 HA GLN A 54 3.689 0.416 0.914 1.00 0.00 H new ATOM 0 HB2 GLN A 54 1.950 2.248 1.727 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.777 1.194 0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.927 0.644 3.316 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.552 -0.694 2.374 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.304 -0.875 4.852 1.00 0.00 H new ATOM 0 HE22 GLN A 54 3.958 -0.317 5.123 1.00 0.00 H new ATOM 860 N VAL A 55 1.536 0.086 -1.541 1.00 0.00 N ATOM 861 CA VAL A 55 0.948 -0.873 -2.468 1.00 0.00 C ATOM 862 C VAL A 55 2.025 -1.567 -3.296 1.00 0.00 C ATOM 863 O VAL A 55 2.052 -2.794 -3.391 1.00 0.00 O ATOM 864 CB VAL A 55 -0.055 -0.192 -3.419 1.00 0.00 C ATOM 865 CG1 VAL A 55 -0.553 -1.178 -4.465 1.00 0.00 C ATOM 866 CG2 VAL A 55 -1.217 0.397 -2.633 1.00 0.00 C ATOM 0 H VAL A 55 1.347 1.062 -1.768 1.00 0.00 H new ATOM 0 HA VAL A 55 0.421 -1.614 -1.866 1.00 0.00 H new ATOM 0 HB VAL A 55 0.454 0.622 -3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.260 -0.679 -5.128 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.291 -1.548 -5.047 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.047 -2.014 -3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.916 0.874 -3.320 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.728 -0.397 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.841 1.137 -1.926 1.00 0.00 H new ATOM 876 N GLN A 56 2.909 -0.774 -3.891 1.00 0.00 N ATOM 877 CA GLN A 56 3.988 -1.313 -4.711 1.00 0.00 C ATOM 878 C GLN A 56 4.797 -2.346 -3.934 1.00 0.00 C ATOM 879 O GLN A 56 5.288 -3.322 -4.503 1.00 0.00 O ATOM 880 CB GLN A 56 4.904 -0.186 -5.191 1.00 0.00 C ATOM 881 CG GLN A 56 5.859 0.320 -4.122 1.00 0.00 C ATOM 882 CD GLN A 56 7.035 1.079 -4.701 1.00 0.00 C ATOM 883 OE1 GLN A 56 7.104 2.305 -4.609 1.00 0.00 O ATOM 884 NE2 GLN A 56 7.970 0.354 -5.304 1.00 0.00 N ATOM 0 H GLN A 56 2.900 0.244 -3.821 1.00 0.00 H new ATOM 0 HA GLN A 56 3.543 -1.803 -5.577 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.482 -0.538 -6.045 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.291 0.645 -5.541 1.00 0.00 H new ATOM 0 HG2 GLN A 56 5.317 0.968 -3.434 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.228 -0.525 -3.541 1.00 0.00 H new ATOM 0 HE21 GLN A 56 7.873 -0.660 -5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 56 8.785 0.811 -5.713 1.00 0.00 H new ATOM 893 N LYS A 57 4.934 -2.125 -2.631 1.00 0.00 N ATOM 894 CA LYS A 57 5.684 -3.037 -1.775 1.00 0.00 C ATOM 895 C LYS A 57 4.775 -4.126 -1.212 1.00 0.00 C ATOM 896 O LYS A 57 5.133 -4.814 -0.256 1.00 0.00 O ATOM 897 CB LYS A 57 6.344 -2.267 -0.629 1.00 0.00 C ATOM 898 CG LYS A 57 7.526 -1.419 -1.067 1.00 0.00 C ATOM 899 CD LYS A 57 8.126 -0.654 0.100 1.00 0.00 C ATOM 900 CE LYS A 57 9.073 0.437 -0.377 1.00 0.00 C ATOM 901 NZ LYS A 57 8.340 1.574 -0.999 1.00 0.00 N ATOM 0 H LYS A 57 4.535 -1.322 -2.144 1.00 0.00 H new ATOM 0 HA LYS A 57 6.457 -3.510 -2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.600 -1.623 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.677 -2.976 0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.287 -2.058 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.206 -0.717 -1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.328 -0.210 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.663 -1.344 0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.661 0.801 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.775 0.019 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.709 1.743 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.327 1.345 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.471 2.429 -0.422 1.00 0.00 H new ATOM 915 N TYR A 58 3.600 -4.277 -1.812 1.00 0.00 N ATOM 916 CA TYR A 58 2.640 -5.281 -1.370 1.00 0.00 C ATOM 917 C TYR A 58 2.352 -6.286 -2.481 1.00 0.00 C ATOM 918 O TYR A 58 1.976 -7.429 -2.219 1.00 0.00 O ATOM 919 CB TYR A 58 1.339 -4.612 -0.923 1.00 0.00 C ATOM 920 CG TYR A 58 1.314 -4.259 0.547 1.00 0.00 C ATOM 921 CD1 TYR A 58 2.463 -3.825 1.197 1.00 0.00 C ATOM 922 CD2 TYR A 58 0.142 -4.359 1.286 1.00 0.00 C ATOM 923 CE1 TYR A 58 2.446 -3.501 2.540 1.00 0.00 C ATOM 924 CE2 TYR A 58 0.115 -4.037 2.629 1.00 0.00 C ATOM 925 CZ TYR A 58 1.269 -3.608 3.251 1.00 0.00 C ATOM 926 OH TYR A 58 1.246 -3.287 4.589 1.00 0.00 O ATOM 0 H TYR A 58 3.289 -3.717 -2.606 1.00 0.00 H new ATOM 0 HA TYR A 58 3.075 -5.815 -0.525 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.187 -3.705 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.504 -5.277 -1.143 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.386 -3.739 0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.764 -4.694 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.348 -3.166 3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.805 -4.121 3.189 1.00 0.00 H new ATOM 0 HH TYR A 58 0.340 -3.416 4.941 1.00 0.00 H new ATOM 936 N PHE A 59 2.532 -5.851 -3.724 1.00 0.00 N ATOM 937 CA PHE A 59 2.292 -6.711 -4.877 1.00 0.00 C ATOM 938 C PHE A 59 3.580 -6.938 -5.664 1.00 0.00 C ATOM 939 O PHE A 59 3.850 -8.047 -6.127 1.00 0.00 O ATOM 940 CB PHE A 59 1.228 -6.095 -5.787 1.00 0.00 C ATOM 941 CG PHE A 59 -0.113 -5.947 -5.126 1.00 0.00 C ATOM 942 CD1 PHE A 59 -0.254 -5.182 -3.979 1.00 0.00 C ATOM 943 CD2 PHE A 59 -1.232 -6.573 -5.651 1.00 0.00 C ATOM 944 CE1 PHE A 59 -1.487 -5.046 -3.369 1.00 0.00 C ATOM 945 CE2 PHE A 59 -2.467 -6.440 -5.045 1.00 0.00 C ATOM 946 CZ PHE A 59 -2.595 -5.674 -3.903 1.00 0.00 C ATOM 0 H PHE A 59 2.843 -4.908 -3.958 1.00 0.00 H new ATOM 0 HA PHE A 59 1.935 -7.674 -4.512 1.00 0.00 H new ATOM 0 HB2 PHE A 59 1.570 -5.115 -6.121 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.119 -6.715 -6.677 1.00 0.00 H new ATOM 0 HD1 PHE A 59 0.608 -4.687 -3.557 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.138 -7.172 -6.545 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -1.584 -4.448 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -3.331 -6.934 -5.464 1.00 0.00 H new ATOM 0 HZ PHE A 59 -3.559 -5.566 -3.429 1.00 0.00 H new ATOM 956 N ILE A 60 4.370 -5.880 -5.811 1.00 0.00 N ATOM 957 CA ILE A 60 5.629 -5.964 -6.541 1.00 0.00 C ATOM 958 C ILE A 60 6.726 -6.576 -5.676 1.00 0.00 C ATOM 959 O ILE A 60 7.710 -7.110 -6.188 1.00 0.00 O ATOM 960 CB ILE A 60 6.090 -4.578 -7.029 1.00 0.00 C ATOM 961 CG1 ILE A 60 4.902 -3.788 -7.584 1.00 0.00 C ATOM 962 CG2 ILE A 60 7.176 -4.722 -8.084 1.00 0.00 C ATOM 963 CD1 ILE A 60 5.236 -2.352 -7.922 1.00 0.00 C ATOM 0 H ILE A 60 4.161 -4.955 -5.435 1.00 0.00 H new ATOM 0 HA ILE A 60 5.451 -6.604 -7.405 1.00 0.00 H new ATOM 0 HB ILE A 60 6.504 -4.030 -6.182 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.531 -4.287 -8.479 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.093 -3.802 -6.853 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.491 -3.734 -8.419 1.00 0.00 H new ATOM 0 HG22 ILE A 60 8.029 -5.250 -7.658 1.00 0.00 H new ATOM 0 HG23 ILE A 60 6.787 -5.285 -8.932 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.348 -1.853 -8.310 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.579 -1.837 -7.024 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.023 -2.329 -8.676 1.00 0.00 H new