USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 452 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 46 LYS NZ :NH3+ -165:sc= 1.27 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.03 K(o=2.3,f=-6.4!) USER MOD Set 2.1: A 41 THR OG1 : rot -179:sc= -0.0701 USER MOD Set 2.2: A 44 GLN : amide:sc= -0.0727 K(o=-0.14,f=-4.1!) USER MOD Single : A 9 THR OG1 : rot -49:sc= -0.035 USER MOD Single : A 11 TYR OH : rot -124:sc= 1.23 USER MOD Single : A 12 GLN : amide:sc= -0.755 K(o=-0.76,f=-1.8) USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.953 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.51 K(o=0.51,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0453 USER MOD Single : A 36 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc=-0.000132 K(o=-0.00013,f=-1.1) USER MOD Single : A 54 MET CE :methyl -167:sc=-0.00704 (180deg=-0.219) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc=-0.00377 (180deg=-0.0464) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.767 -1.875 2.676 1.00 0.87 N ATOM 172 CA THR A 9 -11.831 -0.938 2.362 1.00 0.88 C ATOM 173 C THR A 9 -11.544 -0.243 1.024 1.00 0.75 C ATOM 174 O THR A 9 -10.409 -0.209 0.542 1.00 0.63 O ATOM 175 CB THR A 9 -11.992 0.038 3.538 1.00 0.98 C ATOM 176 OG1 THR A 9 -10.728 0.557 3.885 1.00 2.12 O ATOM 177 CG2 THR A 9 -12.558 -0.686 4.763 1.00 1.51 C ATOM 0 HA THR A 9 -12.782 -1.455 2.234 1.00 0.88 H new ATOM 0 HB THR A 9 -12.672 0.834 3.236 1.00 0.98 H new ATOM 0 HG1 THR A 9 -10.085 -0.178 3.971 1.00 2.12 H new ATOM 0 HG21 THR A 9 -12.665 0.021 5.586 1.00 1.51 H new ATOM 0 HG22 THR A 9 -13.533 -1.108 4.518 1.00 1.51 H new ATOM 0 HG23 THR A 9 -11.880 -1.486 5.058 1.00 1.51 H new ATOM 185 N ARG A 10 -12.600 0.250 0.371 1.00 0.78 N ATOM 186 CA ARG A 10 -12.499 0.861 -0.948 1.00 0.67 C ATOM 187 C ARG A 10 -11.534 2.046 -0.874 1.00 0.58 C ATOM 188 O ARG A 10 -10.570 2.129 -1.625 1.00 0.52 O ATOM 189 CB ARG A 10 -13.898 1.308 -1.403 1.00 0.75 C ATOM 190 CG ARG A 10 -13.893 1.831 -2.847 1.00 1.27 C ATOM 191 CD ARG A 10 -15.162 2.643 -3.163 1.00 2.17 C ATOM 192 NE ARG A 10 -14.836 3.959 -3.743 1.00 2.76 N ATOM 193 CZ ARG A 10 -14.443 4.182 -5.009 1.00 3.48 C ATOM 194 NH1 ARG A 10 -14.342 3.159 -5.863 1.00 3.84 N ATOM 195 NH2 ARG A 10 -14.138 5.423 -5.406 1.00 4.36 N ATOM 0 H ARG A 10 -13.548 0.234 0.746 1.00 0.78 H new ATOM 0 HA ARG A 10 -12.114 0.147 -1.675 1.00 0.67 H new ATOM 0 HB2 ARG A 10 -14.590 0.470 -1.323 1.00 0.75 H new ATOM 0 HB3 ARG A 10 -14.264 2.088 -0.736 1.00 0.75 H new ATOM 0 HG2 ARG A 10 -13.013 2.455 -3.005 1.00 1.27 H new ATOM 0 HG3 ARG A 10 -13.817 0.991 -3.538 1.00 1.27 H new ATOM 0 HD2 ARG A 10 -15.788 2.084 -3.858 1.00 2.17 H new ATOM 0 HD3 ARG A 10 -15.743 2.781 -2.251 1.00 2.17 H new ATOM 0 HE ARG A 10 -14.916 4.771 -3.130 1.00 2.76 H new ATOM 0 HH11 ARG A 10 -14.563 2.213 -5.553 1.00 3.84 H new ATOM 0 HH12 ARG A 10 -14.044 3.325 -6.824 1.00 3.84 H new ATOM 0 HH21 ARG A 10 -14.204 6.200 -4.748 1.00 4.36 H new ATOM 0 HH22 ARG A 10 -13.840 5.592 -6.367 1.00 4.36 H new ATOM 209 N TYR A 11 -11.836 2.969 0.044 1.00 0.62 N ATOM 210 CA TYR A 11 -11.061 4.168 0.311 1.00 0.62 C ATOM 211 C TYR A 11 -9.591 3.809 0.522 1.00 0.57 C ATOM 212 O TYR A 11 -8.723 4.371 -0.133 1.00 0.56 O ATOM 213 CB TYR A 11 -11.671 4.867 1.531 1.00 0.71 C ATOM 214 CG TYR A 11 -10.905 6.084 2.009 1.00 0.76 C ATOM 215 CD1 TYR A 11 -11.028 7.308 1.326 1.00 1.82 C ATOM 216 CD2 TYR A 11 -10.053 5.985 3.123 1.00 1.60 C ATOM 217 CE1 TYR A 11 -10.300 8.430 1.757 1.00 1.86 C ATOM 218 CE2 TYR A 11 -9.312 7.101 3.541 1.00 1.65 C ATOM 219 CZ TYR A 11 -9.419 8.318 2.845 1.00 0.94 C ATOM 220 OH TYR A 11 -8.613 9.362 3.174 1.00 1.07 O ATOM 0 H TYR A 11 -12.660 2.892 0.640 1.00 0.62 H new ATOM 0 HA TYR A 11 -11.096 4.851 -0.537 1.00 0.62 H new ATOM 0 HB2 TYR A 11 -12.690 5.168 1.289 1.00 0.71 H new ATOM 0 HB3 TYR A 11 -11.736 4.150 2.349 1.00 0.71 H new ATOM 0 HD1 TYR A 11 -11.682 7.385 0.470 1.00 1.82 H new ATOM 0 HD2 TYR A 11 -9.969 5.050 3.657 1.00 1.60 H new ATOM 0 HE1 TYR A 11 -10.418 9.377 1.252 1.00 1.86 H new ATOM 0 HE2 TYR A 11 -8.659 7.025 4.398 1.00 1.65 H new ATOM 0 HH TYR A 11 -7.679 9.065 3.180 1.00 1.07 H new ATOM 230 N GLN A 12 -9.319 2.841 1.398 1.00 0.59 N ATOM 231 CA GLN A 12 -7.981 2.325 1.633 1.00 0.56 C ATOM 232 C GLN A 12 -7.321 1.888 0.329 1.00 0.44 C ATOM 233 O GLN A 12 -6.190 2.273 0.054 1.00 0.40 O ATOM 234 CB GLN A 12 -8.102 1.170 2.619 1.00 0.64 C ATOM 235 CG GLN A 12 -6.823 0.372 2.825 1.00 0.67 C ATOM 236 CD GLN A 12 -6.996 -0.456 4.087 1.00 0.97 C ATOM 237 OE1 GLN A 12 -6.903 0.073 5.185 1.00 2.15 O ATOM 238 NE2 GLN A 12 -7.285 -1.747 3.949 1.00 1.50 N ATOM 0 H GLN A 12 -10.035 2.391 1.969 1.00 0.59 H new ATOM 0 HA GLN A 12 -7.341 3.103 2.050 1.00 0.56 H new ATOM 0 HB2 GLN A 12 -8.427 1.565 3.582 1.00 0.64 H new ATOM 0 HB3 GLN A 12 -8.884 0.494 2.272 1.00 0.64 H new ATOM 0 HG2 GLN A 12 -6.632 -0.273 1.967 1.00 0.67 H new ATOM 0 HG3 GLN A 12 -5.966 1.039 2.919 1.00 0.67 H new ATOM 0 HE21 GLN A 12 -7.355 -2.157 3.018 1.00 1.50 H new ATOM 0 HE22 GLN A 12 -7.436 -2.327 4.774 1.00 1.50 H new ATOM 247 N THR A 13 -8.018 1.076 -0.468 1.00 0.45 N ATOM 248 CA THR A 13 -7.515 0.653 -1.768 1.00 0.41 C ATOM 249 C THR A 13 -7.194 1.878 -2.633 1.00 0.39 C ATOM 250 O THR A 13 -6.116 1.934 -3.212 1.00 0.36 O ATOM 251 CB THR A 13 -8.521 -0.288 -2.451 1.00 0.58 C ATOM 252 OG1 THR A 13 -8.919 -1.312 -1.553 1.00 0.99 O ATOM 253 CG2 THR A 13 -7.926 -0.947 -3.704 1.00 0.62 C ATOM 0 H THR A 13 -8.936 0.699 -0.231 1.00 0.45 H new ATOM 0 HA THR A 13 -6.589 0.094 -1.632 1.00 0.41 H new ATOM 0 HB THR A 13 -9.378 0.318 -2.745 1.00 0.58 H new ATOM 0 HG1 THR A 13 -9.567 -0.952 -0.912 1.00 0.99 H new ATOM 0 HG21 THR A 13 -8.668 -1.604 -4.157 1.00 0.62 H new ATOM 0 HG22 THR A 13 -7.639 -0.176 -4.419 1.00 0.62 H new ATOM 0 HG23 THR A 13 -7.047 -1.529 -3.426 1.00 0.62 H new ATOM 261 N LEU A 14 -8.100 2.860 -2.710 1.00 0.44 N ATOM 262 CA LEU A 14 -7.886 4.094 -3.463 1.00 0.46 C ATOM 263 C LEU A 14 -6.617 4.801 -3.004 1.00 0.43 C ATOM 264 O LEU A 14 -5.760 5.122 -3.826 1.00 0.42 O ATOM 265 CB LEU A 14 -9.083 5.052 -3.318 1.00 0.54 C ATOM 266 CG LEU A 14 -9.960 5.078 -4.576 1.00 0.65 C ATOM 267 CD1 LEU A 14 -11.039 4.003 -4.473 1.00 0.72 C ATOM 268 CD2 LEU A 14 -10.595 6.461 -4.739 1.00 0.75 C ATOM 0 H LEU A 14 -9.008 2.817 -2.247 1.00 0.44 H new ATOM 0 HA LEU A 14 -7.782 3.816 -4.512 1.00 0.46 H new ATOM 0 HB2 LEU A 14 -9.687 4.749 -2.462 1.00 0.54 H new ATOM 0 HB3 LEU A 14 -8.718 6.058 -3.111 1.00 0.54 H new ATOM 0 HG LEU A 14 -9.344 4.873 -5.451 1.00 0.65 H new ATOM 0 HD11 LEU A 14 -11.660 4.024 -5.368 1.00 0.72 H new ATOM 0 HD12 LEU A 14 -10.569 3.024 -4.380 1.00 0.72 H new ATOM 0 HD13 LEU A 14 -11.659 4.192 -3.597 1.00 0.72 H new ATOM 0 HD21 LEU A 14 -11.217 6.473 -5.634 1.00 0.75 H new ATOM 0 HD22 LEU A 14 -11.210 6.684 -3.867 1.00 0.75 H new ATOM 0 HD23 LEU A 14 -9.811 7.213 -4.832 1.00 0.75 H new ATOM 280 N GLU A 15 -6.507 5.059 -1.701 1.00 0.44 N ATOM 281 CA GLU A 15 -5.340 5.695 -1.124 1.00 0.42 C ATOM 282 C GLU A 15 -4.106 4.886 -1.523 1.00 0.38 C ATOM 283 O GLU A 15 -3.132 5.452 -2.000 1.00 0.44 O ATOM 284 CB GLU A 15 -5.497 5.799 0.400 1.00 0.47 C ATOM 285 CG GLU A 15 -6.741 6.615 0.803 1.00 0.58 C ATOM 286 CD GLU A 15 -6.376 7.974 1.382 1.00 1.43 C ATOM 287 OE1 GLU A 15 -6.101 8.881 0.569 1.00 2.49 O ATOM 288 OE2 GLU A 15 -6.412 8.096 2.626 1.00 2.43 O ATOM 0 H GLU A 15 -7.231 4.829 -1.020 1.00 0.44 H new ATOM 0 HA GLU A 15 -5.227 6.712 -1.500 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -5.568 4.798 0.825 1.00 0.47 H new ATOM 0 HB3 GLU A 15 -4.607 6.263 0.824 1.00 0.47 H new ATOM 0 HG2 GLU A 15 -7.380 6.754 -0.069 1.00 0.58 H new ATOM 0 HG3 GLU A 15 -7.320 6.053 1.536 1.00 0.58 H new ATOM 295 N LEU A 16 -4.157 3.559 -1.381 1.00 0.33 N ATOM 296 CA LEU A 16 -3.011 2.705 -1.637 1.00 0.33 C ATOM 297 C LEU A 16 -2.645 2.772 -3.122 1.00 0.33 C ATOM 298 O LEU A 16 -1.465 2.801 -3.470 1.00 0.37 O ATOM 299 CB LEU A 16 -3.314 1.276 -1.156 1.00 0.33 C ATOM 300 CG LEU A 16 -2.927 0.967 0.306 1.00 0.37 C ATOM 301 CD1 LEU A 16 -3.405 -0.433 0.684 1.00 0.38 C ATOM 302 CD2 LEU A 16 -1.424 1.037 0.545 1.00 0.47 C ATOM 0 H LEU A 16 -4.993 3.055 -1.086 1.00 0.33 H new ATOM 0 HA LEU A 16 -2.142 3.051 -1.078 1.00 0.33 H new ATOM 0 HB2 LEU A 16 -4.381 1.090 -1.277 1.00 0.33 H new ATOM 0 HB3 LEU A 16 -2.792 0.575 -1.807 1.00 0.33 H new ATOM 0 HG LEU A 16 -3.407 1.728 0.922 1.00 0.37 H new ATOM 0 HD11 LEU A 16 -3.129 -0.645 1.717 1.00 0.38 H new ATOM 0 HD12 LEU A 16 -4.489 -0.488 0.579 1.00 0.38 H new ATOM 0 HD13 LEU A 16 -2.939 -1.167 0.026 1.00 0.38 H new ATOM 0 HD21 LEU A 16 -1.211 0.811 1.590 1.00 0.47 H new ATOM 0 HD22 LEU A 16 -0.920 0.312 -0.093 1.00 0.47 H new ATOM 0 HD23 LEU A 16 -1.064 2.039 0.310 1.00 0.47 H new ATOM 314 N GLU A 17 -3.647 2.839 -4.001 1.00 0.33 N ATOM 315 CA GLU A 17 -3.464 3.045 -5.425 1.00 0.35 C ATOM 316 C GLU A 17 -2.786 4.382 -5.704 1.00 0.40 C ATOM 317 O GLU A 17 -1.755 4.404 -6.375 1.00 0.43 O ATOM 318 CB GLU A 17 -4.802 2.896 -6.176 1.00 0.39 C ATOM 319 CG GLU A 17 -4.874 1.512 -6.829 1.00 0.68 C ATOM 320 CD GLU A 17 -6.059 1.355 -7.773 1.00 1.45 C ATOM 321 OE1 GLU A 17 -7.196 1.544 -7.302 1.00 2.68 O ATOM 322 OE2 GLU A 17 -5.787 0.995 -8.947 1.00 2.07 O ATOM 0 H GLU A 17 -4.626 2.749 -3.729 1.00 0.33 H new ATOM 0 HA GLU A 17 -2.797 2.270 -5.803 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -5.635 3.027 -5.485 1.00 0.39 H new ATOM 0 HB3 GLU A 17 -4.893 3.673 -6.935 1.00 0.39 H new ATOM 0 HG2 GLU A 17 -3.952 1.329 -7.380 1.00 0.68 H new ATOM 0 HG3 GLU A 17 -4.935 0.752 -6.050 1.00 0.68 H new ATOM 329 N LYS A 18 -3.342 5.494 -5.215 1.00 0.48 N ATOM 330 CA LYS A 18 -2.768 6.802 -5.488 1.00 0.64 C ATOM 331 C LYS A 18 -1.349 6.872 -4.921 1.00 0.56 C ATOM 332 O LYS A 18 -0.440 7.335 -5.604 1.00 0.56 O ATOM 333 CB LYS A 18 -3.666 7.940 -4.977 1.00 0.88 C ATOM 334 CG LYS A 18 -3.282 9.272 -5.658 1.00 1.55 C ATOM 335 CD LYS A 18 -4.445 9.873 -6.467 1.00 2.73 C ATOM 336 CE LYS A 18 -5.331 10.789 -5.607 1.00 2.85 C ATOM 337 NZ LYS A 18 -4.856 12.188 -5.623 1.00 3.61 N ATOM 0 H LYS A 18 -4.180 5.509 -4.634 1.00 0.48 H new ATOM 0 HA LYS A 18 -2.706 6.939 -6.568 1.00 0.64 H new ATOM 0 HB2 LYS A 18 -4.711 7.707 -5.181 1.00 0.88 H new ATOM 0 HB3 LYS A 18 -3.566 8.034 -3.896 1.00 0.88 H new ATOM 0 HG2 LYS A 18 -2.963 9.986 -4.899 1.00 1.55 H new ATOM 0 HG3 LYS A 18 -2.430 9.107 -6.318 1.00 1.55 H new ATOM 0 HD2 LYS A 18 -4.047 10.440 -7.309 1.00 2.73 H new ATOM 0 HD3 LYS A 18 -5.051 9.068 -6.883 1.00 2.73 H new ATOM 0 HE2 LYS A 18 -6.357 10.750 -5.973 1.00 2.85 H new ATOM 0 HE3 LYS A 18 -5.344 10.422 -4.581 1.00 2.85 H new ATOM 0 HZ1 LYS A 18 -5.480 12.773 -5.031 1.00 3.61 H new ATOM 0 HZ2 LYS A 18 -3.886 12.230 -5.250 1.00 3.61 H new ATOM 0 HZ3 LYS A 18 -4.867 12.547 -6.599 1.00 3.61 H new ATOM 351 N GLU A 19 -1.145 6.377 -3.699 1.00 0.53 N ATOM 352 CA GLU A 19 0.164 6.295 -3.079 1.00 0.49 C ATOM 353 C GLU A 19 1.111 5.450 -3.923 1.00 0.45 C ATOM 354 O GLU A 19 2.230 5.877 -4.152 1.00 0.53 O ATOM 355 CB GLU A 19 0.072 5.773 -1.640 1.00 0.58 C ATOM 356 CG GLU A 19 -0.536 6.814 -0.683 1.00 1.79 C ATOM 357 CD GLU A 19 0.271 8.106 -0.589 1.00 2.90 C ATOM 358 OE1 GLU A 19 1.518 8.002 -0.596 1.00 3.66 O ATOM 359 OE2 GLU A 19 -0.360 9.177 -0.499 1.00 4.06 O ATOM 0 H GLU A 19 -1.898 6.019 -3.111 1.00 0.53 H new ATOM 0 HA GLU A 19 0.574 7.304 -3.028 1.00 0.49 H new ATOM 0 HB2 GLU A 19 -0.534 4.867 -1.622 1.00 0.58 H new ATOM 0 HB3 GLU A 19 1.067 5.498 -1.291 1.00 0.58 H new ATOM 0 HG2 GLU A 19 -1.547 7.051 -1.013 1.00 1.79 H new ATOM 0 HG3 GLU A 19 -0.620 6.375 0.311 1.00 1.79 H new ATOM 366 N PHE A 20 0.693 4.280 -4.410 1.00 0.40 N ATOM 367 CA PHE A 20 1.520 3.464 -5.295 1.00 0.40 C ATOM 368 C PHE A 20 1.904 4.249 -6.554 1.00 0.40 C ATOM 369 O PHE A 20 3.073 4.314 -6.932 1.00 0.43 O ATOM 370 CB PHE A 20 0.796 2.152 -5.631 1.00 0.47 C ATOM 371 CG PHE A 20 1.601 1.211 -6.509 1.00 0.56 C ATOM 372 CD1 PHE A 20 1.707 1.457 -7.889 1.00 1.91 C ATOM 373 CD2 PHE A 20 2.283 0.117 -5.945 1.00 2.10 C ATOM 374 CE1 PHE A 20 2.582 0.692 -8.674 1.00 1.85 C ATOM 375 CE2 PHE A 20 3.113 -0.688 -6.744 1.00 2.26 C ATOM 376 CZ PHE A 20 3.278 -0.389 -8.107 1.00 0.94 C ATOM 0 H PHE A 20 -0.220 3.876 -4.203 1.00 0.40 H new ATOM 0 HA PHE A 20 2.448 3.209 -4.783 1.00 0.40 H new ATOM 0 HB2 PHE A 20 0.544 1.640 -4.702 1.00 0.47 H new ATOM 0 HB3 PHE A 20 -0.144 2.385 -6.132 1.00 0.47 H new ATOM 0 HD1 PHE A 20 1.114 2.236 -8.345 1.00 1.91 H new ATOM 0 HD2 PHE A 20 2.168 -0.105 -4.894 1.00 2.10 H new ATOM 0 HE1 PHE A 20 2.721 0.934 -9.717 1.00 1.85 H new ATOM 0 HE2 PHE A 20 3.623 -1.535 -6.311 1.00 2.26 H new ATOM 0 HZ PHE A 20 3.938 -0.988 -8.717 1.00 0.94 H new ATOM 386 N HIS A 21 0.903 4.837 -7.211 1.00 0.49 N ATOM 387 CA HIS A 21 1.065 5.677 -8.392 1.00 0.56 C ATOM 388 C HIS A 21 1.982 6.874 -8.101 1.00 0.57 C ATOM 389 O HIS A 21 2.733 7.299 -8.975 1.00 0.65 O ATOM 390 CB HIS A 21 -0.327 6.100 -8.880 1.00 0.62 C ATOM 391 CG HIS A 21 -0.339 7.267 -9.831 1.00 1.44 C ATOM 392 ND1 HIS A 21 -0.393 7.209 -11.204 1.00 2.18 N ATOM 393 CD2 HIS A 21 -0.361 8.587 -9.468 1.00 2.91 C ATOM 394 CE1 HIS A 21 -0.446 8.475 -11.655 1.00 3.15 C ATOM 395 NE2 HIS A 21 -0.435 9.349 -10.636 1.00 3.78 N ATOM 0 H HIS A 21 -0.071 4.737 -6.925 1.00 0.49 H new ATOM 0 HA HIS A 21 1.557 5.117 -9.188 1.00 0.56 H new ATOM 0 HB2 HIS A 21 -0.799 5.248 -9.368 1.00 0.62 H new ATOM 0 HB3 HIS A 21 -0.939 6.350 -8.013 1.00 0.62 H new ATOM 0 HD2 HIS A 21 -0.327 8.970 -8.459 1.00 2.91 H new ATOM 0 HE1 HIS A 21 -0.491 8.752 -12.698 1.00 3.15 H new ATOM 0 HE2 HIS A 21 -0.473 10.366 -10.702 1.00 3.78 H new ATOM 403 N PHE A 22 1.972 7.371 -6.863 1.00 0.54 N ATOM 404 CA PHE A 22 2.802 8.483 -6.432 1.00 0.57 C ATOM 405 C PHE A 22 4.217 8.004 -6.123 1.00 0.51 C ATOM 406 O PHE A 22 5.189 8.674 -6.461 1.00 0.66 O ATOM 407 CB PHE A 22 2.173 9.131 -5.194 1.00 0.65 C ATOM 408 CG PHE A 22 3.126 9.960 -4.356 1.00 0.70 C ATOM 409 CD1 PHE A 22 3.834 11.021 -4.954 1.00 1.87 C ATOM 410 CD2 PHE A 22 3.232 9.745 -2.973 1.00 1.39 C ATOM 411 CE1 PHE A 22 4.691 11.824 -4.182 1.00 1.90 C ATOM 412 CE2 PHE A 22 4.061 10.568 -2.194 1.00 1.48 C ATOM 413 CZ PHE A 22 4.800 11.601 -2.800 1.00 0.91 C ATOM 0 H PHE A 22 1.374 7.001 -6.124 1.00 0.54 H new ATOM 0 HA PHE A 22 2.863 9.220 -7.233 1.00 0.57 H new ATOM 0 HB2 PHE A 22 1.347 9.766 -5.514 1.00 0.65 H new ATOM 0 HB3 PHE A 22 1.748 8.347 -4.567 1.00 0.65 H new ATOM 0 HD1 PHE A 22 3.718 11.218 -6.009 1.00 1.87 H new ATOM 0 HD2 PHE A 22 2.675 8.945 -2.507 1.00 1.39 H new ATOM 0 HE1 PHE A 22 5.264 12.610 -4.650 1.00 1.90 H new ATOM 0 HE2 PHE A 22 4.132 10.408 -1.128 1.00 1.48 H new ATOM 0 HZ PHE A 22 5.451 12.222 -2.202 1.00 0.91 H new ATOM 423 N ASN A 23 4.330 6.846 -5.491 1.00 0.56 N ATOM 424 CA ASN A 23 5.566 6.296 -4.998 1.00 0.58 C ATOM 425 C ASN A 23 5.461 4.779 -5.017 1.00 0.55 C ATOM 426 O ASN A 23 4.696 4.178 -4.267 1.00 0.59 O ATOM 427 CB ASN A 23 5.844 6.805 -3.577 1.00 0.68 C ATOM 428 CG ASN A 23 6.989 7.808 -3.578 1.00 1.83 C ATOM 429 OD1 ASN A 23 8.153 7.418 -3.580 1.00 2.97 O ATOM 430 ND2 ASN A 23 6.681 9.098 -3.594 1.00 2.53 N ATOM 0 H ASN A 23 3.526 6.246 -5.304 1.00 0.56 H new ATOM 0 HA ASN A 23 6.395 6.611 -5.632 1.00 0.58 H new ATOM 0 HB2 ASN A 23 4.946 7.271 -3.170 1.00 0.68 H new ATOM 0 HB3 ASN A 23 6.090 5.966 -2.927 1.00 0.68 H new ATOM 0 HD21 ASN A 23 7.422 9.799 -3.609 1.00 2.53 H new ATOM 0 HD22 ASN A 23 5.703 9.389 -3.592 1.00 2.53 H new ATOM 437 N ARG A 24 6.368 4.160 -5.766 1.00 0.64 N ATOM 438 CA ARG A 24 6.602 2.733 -5.695 1.00 0.70 C ATOM 439 C ARG A 24 7.486 2.325 -4.511 1.00 0.69 C ATOM 440 O ARG A 24 7.641 1.116 -4.321 1.00 0.87 O ATOM 441 CB ARG A 24 7.226 2.261 -7.008 1.00 0.83 C ATOM 442 CG ARG A 24 6.179 1.647 -7.943 1.00 1.43 C ATOM 443 CD ARG A 24 6.813 1.052 -9.208 1.00 2.10 C ATOM 444 NE ARG A 24 7.866 1.923 -9.759 1.00 2.52 N ATOM 445 CZ ARG A 24 9.148 1.951 -9.352 1.00 4.02 C ATOM 446 NH1 ARG A 24 9.684 0.926 -8.679 1.00 4.88 N ATOM 447 NH2 ARG A 24 9.887 3.029 -9.572 1.00 5.27 N ATOM 0 H ARG A 24 6.961 4.642 -6.441 1.00 0.64 H new ATOM 0 HA ARG A 24 5.637 2.252 -5.536 1.00 0.70 H new ATOM 0 HB2 ARG A 24 7.709 3.102 -7.505 1.00 0.83 H new ATOM 0 HB3 ARG A 24 8.003 1.526 -6.798 1.00 0.83 H new ATOM 0 HG2 ARG A 24 5.631 0.868 -7.412 1.00 1.43 H new ATOM 0 HG3 ARG A 24 5.454 2.410 -8.226 1.00 1.43 H new ATOM 0 HD2 ARG A 24 7.235 0.074 -8.976 1.00 2.10 H new ATOM 0 HD3 ARG A 24 6.041 0.895 -9.961 1.00 2.10 H new ATOM 0 HE ARG A 24 7.601 2.558 -10.512 1.00 2.52 H new ATOM 0 HH11 ARG A 24 9.118 0.104 -8.466 1.00 4.88 H new ATOM 0 HH12 ARG A 24 10.658 0.966 -8.379 1.00 4.88 H new ATOM 0 HH21 ARG A 24 9.484 3.835 -10.049 1.00 5.27 H new ATOM 0 HH22 ARG A 24 10.859 3.052 -9.264 1.00 5.27 H new ATOM 461 N TYR A 25 8.017 3.247 -3.693 1.00 0.63 N ATOM 462 CA TYR A 25 8.833 2.890 -2.531 1.00 0.68 C ATOM 463 C TYR A 25 8.341 3.611 -1.281 1.00 0.62 C ATOM 464 O TYR A 25 8.033 4.796 -1.346 1.00 0.65 O ATOM 465 CB TYR A 25 10.307 3.212 -2.795 1.00 0.98 C ATOM 466 CG TYR A 25 11.076 2.051 -3.392 1.00 1.13 C ATOM 467 CD1 TYR A 25 10.990 1.789 -4.774 1.00 1.93 C ATOM 468 CD2 TYR A 25 11.858 1.220 -2.570 1.00 2.04 C ATOM 469 CE1 TYR A 25 11.707 0.718 -5.334 1.00 1.92 C ATOM 470 CE2 TYR A 25 12.559 0.140 -3.130 1.00 2.24 C ATOM 471 CZ TYR A 25 12.504 -0.098 -4.512 1.00 1.44 C ATOM 472 OH TYR A 25 13.249 -1.101 -5.054 1.00 1.75 O ATOM 0 H TYR A 25 7.892 4.251 -3.820 1.00 0.63 H new ATOM 0 HA TYR A 25 8.738 1.817 -2.362 1.00 0.68 H new ATOM 0 HB2 TYR A 25 10.370 4.066 -3.470 1.00 0.98 H new ATOM 0 HB3 TYR A 25 10.780 3.509 -1.859 1.00 0.98 H new ATOM 0 HD1 TYR A 25 10.372 2.412 -5.404 1.00 1.93 H new ATOM 0 HD2 TYR A 25 11.919 1.412 -1.509 1.00 2.04 H new ATOM 0 HE1 TYR A 25 11.646 0.522 -6.394 1.00 1.92 H new ATOM 0 HE2 TYR A 25 13.143 -0.510 -2.495 1.00 2.24 H new ATOM 0 HH TYR A 25 13.740 -1.564 -4.344 1.00 1.75 H new ATOM 482 N LEU A 26 8.282 2.888 -0.152 1.00 0.63 N ATOM 483 CA LEU A 26 7.822 3.384 1.138 1.00 0.59 C ATOM 484 C LEU A 26 8.781 2.971 2.252 1.00 0.63 C ATOM 485 O LEU A 26 9.111 1.786 2.377 1.00 0.87 O ATOM 486 CB LEU A 26 6.475 2.767 1.510 1.00 0.62 C ATOM 487 CG LEU A 26 5.319 3.009 0.539 1.00 0.72 C ATOM 488 CD1 LEU A 26 4.077 2.425 1.219 1.00 0.81 C ATOM 489 CD2 LEU A 26 5.142 4.495 0.226 1.00 0.91 C ATOM 0 H LEU A 26 8.565 1.909 -0.120 1.00 0.63 H new ATOM 0 HA LEU A 26 7.756 4.468 1.045 1.00 0.59 H new ATOM 0 HB2 LEU A 26 6.611 1.691 1.616 1.00 0.62 H new ATOM 0 HB3 LEU A 26 6.184 3.149 2.488 1.00 0.62 H new ATOM 0 HG LEU A 26 5.507 2.533 -0.423 1.00 0.72 H new ATOM 0 HD11 LEU A 26 3.209 2.565 0.574 1.00 0.81 H new ATOM 0 HD12 LEU A 26 4.227 1.360 1.399 1.00 0.81 H new ATOM 0 HD13 LEU A 26 3.909 2.933 2.169 1.00 0.81 H new ATOM 0 HD21 LEU A 26 4.311 4.624 -0.467 1.00 0.91 H new ATOM 0 HD22 LEU A 26 4.934 5.039 1.148 1.00 0.91 H new ATOM 0 HD23 LEU A 26 6.055 4.883 -0.226 1.00 0.91 H new ATOM 501 N THR A 27 9.150 3.926 3.103 1.00 0.71 N ATOM 502 CA THR A 27 9.977 3.707 4.272 1.00 0.77 C ATOM 503 C THR A 27 9.115 3.243 5.455 1.00 0.71 C ATOM 504 O THR A 27 7.894 3.409 5.457 1.00 0.66 O ATOM 505 CB THR A 27 10.710 5.023 4.566 1.00 0.88 C ATOM 506 OG1 THR A 27 9.775 6.082 4.563 1.00 1.05 O ATOM 507 CG2 THR A 27 11.749 5.303 3.476 1.00 0.92 C ATOM 0 H THR A 27 8.870 4.900 2.989 1.00 0.71 H new ATOM 0 HA THR A 27 10.708 2.918 4.099 1.00 0.77 H new ATOM 0 HB THR A 27 11.203 4.943 5.535 1.00 0.88 H new ATOM 0 HG1 THR A 27 10.236 6.926 4.752 1.00 1.05 H new ATOM 0 HG21 THR A 27 12.263 6.239 3.695 1.00 0.92 H new ATOM 0 HG22 THR A 27 12.474 4.489 3.447 1.00 0.92 H new ATOM 0 HG23 THR A 27 11.251 5.380 2.510 1.00 0.92 H new ATOM 515 N ARG A 28 9.767 2.649 6.461 1.00 0.73 N ATOM 516 CA ARG A 28 9.136 2.082 7.650 1.00 0.68 C ATOM 517 C ARG A 28 8.173 3.081 8.292 1.00 0.59 C ATOM 518 O ARG A 28 6.994 2.788 8.453 1.00 0.53 O ATOM 519 CB ARG A 28 10.240 1.630 8.617 1.00 0.77 C ATOM 520 CG ARG A 28 9.702 1.039 9.930 1.00 0.86 C ATOM 521 CD ARG A 28 10.805 0.272 10.677 1.00 1.22 C ATOM 522 NE ARG A 28 12.070 1.026 10.770 1.00 2.20 N ATOM 523 CZ ARG A 28 12.339 2.017 11.637 1.00 2.95 C ATOM 524 NH1 ARG A 28 11.413 2.396 12.523 1.00 3.08 N ATOM 525 NH2 ARG A 28 13.531 2.625 11.607 1.00 4.46 N ATOM 0 H ARG A 28 10.782 2.548 6.466 1.00 0.73 H new ATOM 0 HA ARG A 28 8.532 1.216 7.377 1.00 0.68 H new ATOM 0 HB2 ARG A 28 10.863 0.886 8.122 1.00 0.77 H new ATOM 0 HB3 ARG A 28 10.881 2.481 8.847 1.00 0.77 H new ATOM 0 HG2 ARG A 28 9.317 1.839 10.563 1.00 0.86 H new ATOM 0 HG3 ARG A 28 8.868 0.370 9.718 1.00 0.86 H new ATOM 0 HD2 ARG A 28 10.457 0.032 11.682 1.00 1.22 H new ATOM 0 HD3 ARG A 28 10.989 -0.675 10.169 1.00 1.22 H new ATOM 0 HE ARG A 28 12.809 0.771 10.115 1.00 2.20 H new ATOM 0 HH11 ARG A 28 10.504 1.933 12.540 1.00 3.08 H new ATOM 0 HH12 ARG A 28 11.615 3.148 13.182 1.00 3.08 H new ATOM 0 HH21 ARG A 28 14.234 2.336 10.927 1.00 4.46 H new ATOM 0 HH22 ARG A 28 13.736 3.377 12.264 1.00 4.46 H new ATOM 539 N ARG A 29 8.674 4.270 8.636 1.00 0.65 N ATOM 540 CA ARG A 29 7.888 5.329 9.265 1.00 0.66 C ATOM 541 C ARG A 29 6.617 5.614 8.451 1.00 0.61 C ATOM 542 O ARG A 29 5.541 5.788 9.013 1.00 0.64 O ATOM 543 CB ARG A 29 8.765 6.588 9.399 1.00 0.79 C ATOM 544 CG ARG A 29 8.424 7.498 10.598 1.00 1.08 C ATOM 545 CD ARG A 29 9.583 7.541 11.612 1.00 2.06 C ATOM 546 NE ARG A 29 9.520 8.737 12.473 1.00 3.03 N ATOM 547 CZ ARG A 29 10.581 9.292 13.090 1.00 4.30 C ATOM 548 NH1 ARG A 29 11.755 8.649 13.112 1.00 5.08 N ATOM 549 NH2 ARG A 29 10.472 10.491 13.674 1.00 5.54 N ATOM 0 H ARG A 29 9.650 4.525 8.483 1.00 0.65 H new ATOM 0 HA ARG A 29 7.570 5.013 10.258 1.00 0.66 H new ATOM 0 HB2 ARG A 29 9.807 6.279 9.482 1.00 0.79 H new ATOM 0 HB3 ARG A 29 8.678 7.172 8.483 1.00 0.79 H new ATOM 0 HG2 ARG A 29 8.210 8.506 10.243 1.00 1.08 H new ATOM 0 HG3 ARG A 29 7.521 7.134 11.089 1.00 1.08 H new ATOM 0 HD2 ARG A 29 9.555 6.646 12.233 1.00 2.06 H new ATOM 0 HD3 ARG A 29 10.533 7.529 11.078 1.00 2.06 H new ATOM 0 HE ARG A 29 8.609 9.175 12.611 1.00 3.03 H new ATOM 0 HH11 ARG A 29 11.846 7.738 12.661 1.00 5.08 H new ATOM 0 HH12 ARG A 29 12.558 9.070 13.579 1.00 5.08 H new ATOM 0 HH21 ARG A 29 9.582 10.989 13.653 1.00 5.54 H new ATOM 0 HH22 ARG A 29 11.279 10.907 14.140 1.00 5.54 H new ATOM 563 N ARG A 30 6.751 5.647 7.120 1.00 0.59 N ATOM 564 CA ARG A 30 5.666 5.961 6.199 1.00 0.55 C ATOM 565 C ARG A 30 4.623 4.840 6.216 1.00 0.52 C ATOM 566 O ARG A 30 3.423 5.077 6.326 1.00 0.56 O ATOM 567 CB ARG A 30 6.236 6.158 4.779 1.00 0.57 C ATOM 568 CG ARG A 30 5.877 7.513 4.148 1.00 0.89 C ATOM 569 CD ARG A 30 4.382 7.872 4.123 1.00 0.91 C ATOM 570 NE ARG A 30 3.755 7.730 2.799 1.00 1.29 N ATOM 571 CZ ARG A 30 3.405 6.566 2.241 1.00 2.88 C ATOM 572 NH1 ARG A 30 3.690 5.425 2.871 1.00 4.64 N ATOM 573 NH2 ARG A 30 2.763 6.518 1.076 1.00 3.40 N ATOM 0 H ARG A 30 7.635 5.452 6.650 1.00 0.59 H new ATOM 0 HA ARG A 30 5.178 6.884 6.511 1.00 0.55 H new ATOM 0 HB2 ARG A 30 7.321 6.062 4.817 1.00 0.57 H new ATOM 0 HB3 ARG A 30 5.867 5.359 4.136 1.00 0.57 H new ATOM 0 HG2 ARG A 30 6.409 8.295 4.689 1.00 0.89 H new ATOM 0 HG3 ARG A 30 6.250 7.524 3.124 1.00 0.89 H new ATOM 0 HD2 ARG A 30 3.854 7.236 4.834 1.00 0.91 H new ATOM 0 HD3 ARG A 30 4.260 8.900 4.463 1.00 0.91 H new ATOM 0 HE ARG A 30 3.574 8.582 2.268 1.00 1.29 H new ATOM 0 HH11 ARG A 30 4.171 5.445 3.770 1.00 4.64 H new ATOM 0 HH12 ARG A 30 3.427 4.532 2.453 1.00 4.64 H new ATOM 0 HH21 ARG A 30 2.527 7.382 0.588 1.00 3.40 H new ATOM 0 HH22 ARG A 30 2.507 5.617 0.671 1.00 3.40 H new ATOM 587 N ARG A 31 5.084 3.604 6.029 1.00 0.49 N ATOM 588 CA ARG A 31 4.245 2.415 6.113 1.00 0.44 C ATOM 589 C ARG A 31 3.493 2.391 7.451 1.00 0.42 C ATOM 590 O ARG A 31 2.280 2.217 7.458 1.00 0.45 O ATOM 591 CB ARG A 31 5.128 1.178 5.899 1.00 0.46 C ATOM 592 CG ARG A 31 4.331 0.067 5.211 1.00 0.52 C ATOM 593 CD ARG A 31 5.149 -1.213 5.019 1.00 0.63 C ATOM 594 NE ARG A 31 6.431 -0.917 4.352 1.00 1.37 N ATOM 595 CZ ARG A 31 6.840 -1.323 3.140 1.00 2.69 C ATOM 596 NH1 ARG A 31 6.132 -2.233 2.457 1.00 3.68 N ATOM 597 NH2 ARG A 31 7.959 -0.816 2.605 1.00 3.64 N ATOM 0 H ARG A 31 6.060 3.401 5.813 1.00 0.49 H new ATOM 0 HA ARG A 31 3.482 2.422 5.334 1.00 0.44 H new ATOM 0 HB2 ARG A 31 5.994 1.442 5.292 1.00 0.46 H new ATOM 0 HB3 ARG A 31 5.506 0.823 6.858 1.00 0.46 H new ATOM 0 HG2 ARG A 31 3.444 -0.159 5.803 1.00 0.52 H new ATOM 0 HG3 ARG A 31 3.985 0.421 4.240 1.00 0.52 H new ATOM 0 HD2 ARG A 31 5.336 -1.680 5.986 1.00 0.63 H new ATOM 0 HD3 ARG A 31 4.581 -1.928 4.424 1.00 0.63 H new ATOM 0 HE ARG A 31 7.085 -0.334 4.874 1.00 1.37 H new ATOM 0 HH11 ARG A 31 5.278 -2.620 2.858 1.00 3.68 H new ATOM 0 HH12 ARG A 31 6.447 -2.538 1.536 1.00 3.68 H new ATOM 0 HH21 ARG A 31 8.501 -0.121 3.119 1.00 3.64 H new ATOM 0 HH22 ARG A 31 8.269 -1.125 1.684 1.00 3.64 H new ATOM 611 N ILE A 32 4.190 2.629 8.569 1.00 0.43 N ATOM 612 CA ILE A 32 3.586 2.792 9.889 1.00 0.44 C ATOM 613 C ILE A 32 2.518 3.891 9.873 1.00 0.46 C ATOM 614 O ILE A 32 1.411 3.676 10.370 1.00 0.49 O ATOM 615 CB ILE A 32 4.676 3.027 10.957 1.00 0.50 C ATOM 616 CG1 ILE A 32 5.384 1.681 11.242 1.00 0.55 C ATOM 617 CG2 ILE A 32 4.100 3.700 12.218 1.00 0.60 C ATOM 618 CD1 ILE A 32 5.795 1.475 12.699 1.00 1.91 C ATOM 0 H ILE A 32 5.206 2.714 8.577 1.00 0.43 H new ATOM 0 HA ILE A 32 3.072 1.870 10.160 1.00 0.44 H new ATOM 0 HB ILE A 32 5.422 3.729 10.584 1.00 0.50 H new ATOM 0 HG12 ILE A 32 4.722 0.867 10.946 1.00 0.55 H new ATOM 0 HG13 ILE A 32 6.273 1.613 10.614 1.00 0.55 H new ATOM 0 HG21 ILE A 32 4.897 3.849 12.947 1.00 0.60 H new ATOM 0 HG22 ILE A 32 3.668 4.664 11.951 1.00 0.60 H new ATOM 0 HG23 ILE A 32 3.328 3.063 12.650 1.00 0.60 H new ATOM 0 HD11 ILE A 32 6.283 0.506 12.806 1.00 1.91 H new ATOM 0 HD12 ILE A 32 6.485 2.264 12.997 1.00 1.91 H new ATOM 0 HD13 ILE A 32 4.910 1.507 13.335 1.00 1.91 H new ATOM 630 N GLU A 33 2.838 5.067 9.323 1.00 0.50 N ATOM 631 CA GLU A 33 1.876 6.160 9.247 1.00 0.58 C ATOM 632 C GLU A 33 0.582 5.652 8.615 1.00 0.64 C ATOM 633 O GLU A 33 -0.484 5.734 9.210 1.00 0.71 O ATOM 634 CB GLU A 33 2.469 7.416 8.574 1.00 0.69 C ATOM 635 CG GLU A 33 1.858 7.827 7.221 1.00 0.92 C ATOM 636 CD GLU A 33 2.578 8.997 6.570 1.00 1.14 C ATOM 637 OE1 GLU A 33 3.649 9.386 7.084 1.00 1.96 O ATOM 638 OE2 GLU A 33 2.082 9.431 5.508 1.00 1.83 O ATOM 0 H GLU A 33 3.753 5.281 8.927 1.00 0.50 H new ATOM 0 HA GLU A 33 1.628 6.499 10.253 1.00 0.58 H new ATOM 0 HB2 GLU A 33 2.364 8.254 9.264 1.00 0.69 H new ATOM 0 HB3 GLU A 33 3.537 7.253 8.430 1.00 0.69 H new ATOM 0 HG2 GLU A 33 1.881 6.973 6.545 1.00 0.92 H new ATOM 0 HG3 GLU A 33 0.810 8.089 7.367 1.00 0.92 H new ATOM 645 N ILE A 34 0.678 5.041 7.439 1.00 0.67 N ATOM 646 CA ILE A 34 -0.488 4.481 6.777 1.00 0.79 C ATOM 647 C ILE A 34 -1.092 3.339 7.598 1.00 0.78 C ATOM 648 O ILE A 34 -2.309 3.194 7.627 1.00 0.92 O ATOM 649 CB ILE A 34 -0.122 4.129 5.330 1.00 0.86 C ATOM 650 CG1 ILE A 34 -0.427 5.321 4.410 1.00 1.02 C ATOM 651 CG2 ILE A 34 -0.864 2.907 4.809 1.00 2.13 C ATOM 652 CD1 ILE A 34 0.654 5.411 3.350 1.00 2.04 C ATOM 0 H ILE A 34 1.552 4.922 6.927 1.00 0.67 H new ATOM 0 HA ILE A 34 -1.292 5.215 6.717 1.00 0.79 H new ATOM 0 HB ILE A 34 0.943 3.896 5.327 1.00 0.86 H new ATOM 0 HG12 ILE A 34 -1.404 5.197 3.943 1.00 1.02 H new ATOM 0 HG13 ILE A 34 -0.466 6.244 4.989 1.00 1.02 H new ATOM 0 HG21 ILE A 34 -0.562 2.709 3.780 1.00 2.13 H new ATOM 0 HG22 ILE A 34 -0.624 2.044 5.430 1.00 2.13 H new ATOM 0 HG23 ILE A 34 -1.938 3.091 4.843 1.00 2.13 H new ATOM 0 HD11 ILE A 34 0.448 6.254 2.691 1.00 2.04 H new ATOM 0 HD12 ILE A 34 1.623 5.554 3.829 1.00 2.04 H new ATOM 0 HD13 ILE A 34 0.670 4.490 2.767 1.00 2.04 H new ATOM 664 N ALA A 35 -0.292 2.538 8.299 1.00 0.68 N ATOM 665 CA ALA A 35 -0.827 1.481 9.146 1.00 0.74 C ATOM 666 C ALA A 35 -1.848 2.084 10.120 1.00 0.76 C ATOM 667 O ALA A 35 -2.971 1.585 10.213 1.00 0.81 O ATOM 668 CB ALA A 35 0.306 0.747 9.880 1.00 0.73 C ATOM 0 H ALA A 35 0.726 2.603 8.296 1.00 0.68 H new ATOM 0 HA ALA A 35 -1.336 0.739 8.531 1.00 0.74 H new ATOM 0 HB1 ALA A 35 -0.116 -0.038 10.507 1.00 0.73 H new ATOM 0 HB2 ALA A 35 0.985 0.304 9.151 1.00 0.73 H new ATOM 0 HB3 ALA A 35 0.854 1.454 10.503 1.00 0.73 H new ATOM 674 N HIS A 36 -1.477 3.188 10.787 1.00 0.76 N ATOM 675 CA HIS A 36 -2.279 3.831 11.828 1.00 0.86 C ATOM 676 C HIS A 36 -3.318 4.809 11.258 1.00 0.76 C ATOM 677 O HIS A 36 -4.362 5.023 11.867 1.00 0.83 O ATOM 678 CB HIS A 36 -1.364 4.412 12.930 1.00 1.14 C ATOM 679 CG HIS A 36 -1.407 5.906 13.143 1.00 1.45 C ATOM 680 ND1 HIS A 36 -1.829 6.553 14.284 1.00 2.61 N ATOM 681 CD2 HIS A 36 -0.841 6.849 12.331 1.00 2.43 C ATOM 682 CE1 HIS A 36 -1.534 7.858 14.143 1.00 3.54 C ATOM 683 NE2 HIS A 36 -0.926 8.088 12.969 1.00 3.68 N ATOM 0 H HIS A 36 -0.593 3.665 10.611 1.00 0.76 H new ATOM 0 HA HIS A 36 -2.892 3.074 12.317 1.00 0.86 H new ATOM 0 HB2 HIS A 36 -1.621 3.928 13.873 1.00 1.14 H new ATOM 0 HB3 HIS A 36 -0.336 4.133 12.698 1.00 1.14 H new ATOM 0 HD2 HIS A 36 -0.403 6.667 11.361 1.00 2.43 H new ATOM 0 HE1 HIS A 36 -1.757 8.619 14.877 1.00 3.54 H new ATOM 0 HE2 HIS A 36 -0.594 8.985 12.615 1.00 3.68 H new ATOM 691 N ALA A 37 -3.042 5.400 10.094 1.00 0.73 N ATOM 692 CA ALA A 37 -3.898 6.373 9.422 1.00 0.66 C ATOM 693 C ALA A 37 -4.954 5.704 8.545 1.00 0.49 C ATOM 694 O ALA A 37 -6.023 6.272 8.332 1.00 0.56 O ATOM 695 CB ALA A 37 -3.018 7.331 8.615 1.00 0.72 C ATOM 0 H ALA A 37 -2.185 5.206 9.577 1.00 0.73 H new ATOM 0 HA ALA A 37 -4.450 6.935 10.175 1.00 0.66 H new ATOM 0 HB1 ALA A 37 -3.647 8.063 8.108 1.00 0.72 H new ATOM 0 HB2 ALA A 37 -2.330 7.846 9.286 1.00 0.72 H new ATOM 0 HB3 ALA A 37 -2.449 6.767 7.876 1.00 0.72 H new ATOM 701 N LEU A 38 -4.647 4.514 8.028 1.00 0.47 N ATOM 702 CA LEU A 38 -5.473 3.782 7.080 1.00 0.47 C ATOM 703 C LEU A 38 -6.127 2.567 7.741 1.00 0.66 C ATOM 704 O LEU A 38 -7.246 2.219 7.379 1.00 1.04 O ATOM 705 CB LEU A 38 -4.615 3.417 5.856 1.00 0.40 C ATOM 706 CG LEU A 38 -5.359 3.486 4.518 1.00 0.52 C ATOM 707 CD1 LEU A 38 -5.930 4.892 4.280 1.00 0.59 C ATOM 708 CD2 LEU A 38 -4.369 3.159 3.392 1.00 0.56 C ATOM 0 H LEU A 38 -3.787 4.021 8.268 1.00 0.47 H new ATOM 0 HA LEU A 38 -6.299 4.407 6.739 1.00 0.47 H new ATOM 0 HB2 LEU A 38 -3.757 4.088 5.816 1.00 0.40 H new ATOM 0 HB3 LEU A 38 -4.224 2.408 5.989 1.00 0.40 H new ATOM 0 HG LEU A 38 -6.183 2.773 4.535 1.00 0.52 H new ATOM 0 HD11 LEU A 38 -6.453 4.915 3.324 1.00 0.59 H new ATOM 0 HD12 LEU A 38 -6.626 5.142 5.081 1.00 0.59 H new ATOM 0 HD13 LEU A 38 -5.117 5.617 4.266 1.00 0.59 H new ATOM 0 HD21 LEU A 38 -4.883 3.204 2.432 1.00 0.56 H new ATOM 0 HD22 LEU A 38 -3.554 3.883 3.402 1.00 0.56 H new ATOM 0 HD23 LEU A 38 -3.966 2.157 3.542 1.00 0.56 H new ATOM 720 N SER A 39 -5.463 1.965 8.739 1.00 0.71 N ATOM 721 CA SER A 39 -5.956 0.858 9.559 1.00 0.86 C ATOM 722 C SER A 39 -5.553 -0.475 8.926 1.00 0.79 C ATOM 723 O SER A 39 -6.393 -1.245 8.462 1.00 0.98 O ATOM 724 CB SER A 39 -7.463 0.958 9.857 1.00 1.15 C ATOM 725 OG SER A 39 -7.784 0.189 11.001 1.00 2.13 O ATOM 0 H SER A 39 -4.522 2.254 9.006 1.00 0.71 H new ATOM 0 HA SER A 39 -5.481 0.921 10.538 1.00 0.86 H new ATOM 0 HB2 SER A 39 -7.741 1.999 10.019 1.00 1.15 H new ATOM 0 HB3 SER A 39 -8.036 0.605 8.999 1.00 1.15 H new ATOM 0 HG SER A 39 -8.744 0.260 11.184 1.00 2.13 H new ATOM 731 N LEU A 40 -4.245 -0.743 8.908 1.00 0.62 N ATOM 732 CA LEU A 40 -3.663 -1.970 8.392 1.00 0.56 C ATOM 733 C LEU A 40 -2.420 -2.308 9.213 1.00 0.45 C ATOM 734 O LEU A 40 -2.042 -1.562 10.112 1.00 0.47 O ATOM 735 CB LEU A 40 -3.300 -1.786 6.910 1.00 0.57 C ATOM 736 CG LEU A 40 -4.444 -2.054 5.920 1.00 0.73 C ATOM 737 CD1 LEU A 40 -3.942 -1.765 4.494 1.00 0.91 C ATOM 738 CD2 LEU A 40 -4.987 -3.486 6.048 1.00 0.86 C ATOM 0 H LEU A 40 -3.547 -0.089 9.264 1.00 0.62 H new ATOM 0 HA LEU A 40 -4.378 -2.789 8.471 1.00 0.56 H new ATOM 0 HB2 LEU A 40 -2.945 -0.766 6.763 1.00 0.57 H new ATOM 0 HB3 LEU A 40 -2.470 -2.450 6.670 1.00 0.57 H new ATOM 0 HG LEU A 40 -5.278 -1.392 6.151 1.00 0.73 H new ATOM 0 HD11 LEU A 40 -4.745 -1.951 3.781 1.00 0.91 H new ATOM 0 HD12 LEU A 40 -3.628 -0.724 4.423 1.00 0.91 H new ATOM 0 HD13 LEU A 40 -3.097 -2.415 4.267 1.00 0.91 H new ATOM 0 HD21 LEU A 40 -5.794 -3.634 5.331 1.00 0.86 H new ATOM 0 HD22 LEU A 40 -4.187 -4.198 5.846 1.00 0.86 H new ATOM 0 HD23 LEU A 40 -5.366 -3.643 7.058 1.00 0.86 H new ATOM 750 N THR A 41 -1.789 -3.437 8.889 1.00 0.51 N ATOM 751 CA THR A 41 -0.586 -3.962 9.516 1.00 0.54 C ATOM 752 C THR A 41 0.569 -3.857 8.520 1.00 0.51 C ATOM 753 O THR A 41 0.338 -3.930 7.312 1.00 0.50 O ATOM 754 CB THR A 41 -0.808 -5.443 9.881 1.00 0.67 C ATOM 755 OG1 THR A 41 -2.141 -5.846 9.632 1.00 0.90 O ATOM 756 CG2 THR A 41 -0.473 -5.729 11.345 1.00 1.42 C ATOM 0 H THR A 41 -2.127 -4.040 8.139 1.00 0.51 H new ATOM 0 HA THR A 41 -0.356 -3.395 10.418 1.00 0.54 H new ATOM 0 HB THR A 41 -0.132 -6.014 9.245 1.00 0.67 H new ATOM 0 HG1 THR A 41 -2.252 -6.786 9.887 1.00 0.90 H new ATOM 0 HG21 THR A 41 -0.644 -6.784 11.558 1.00 1.42 H new ATOM 0 HG22 THR A 41 0.573 -5.486 11.533 1.00 1.42 H new ATOM 0 HG23 THR A 41 -1.109 -5.121 11.989 1.00 1.42 H new ATOM 764 N GLU A 42 1.807 -3.779 9.022 1.00 0.58 N ATOM 765 CA GLU A 42 3.029 -3.767 8.218 1.00 0.64 C ATOM 766 C GLU A 42 2.931 -4.802 7.086 1.00 0.55 C ATOM 767 O GLU A 42 3.162 -4.504 5.912 1.00 0.55 O ATOM 768 CB GLU A 42 4.235 -4.045 9.141 1.00 0.86 C ATOM 769 CG GLU A 42 5.560 -3.466 8.623 1.00 2.14 C ATOM 770 CD GLU A 42 5.725 -1.994 8.992 1.00 2.55 C ATOM 771 OE1 GLU A 42 5.073 -1.166 8.322 1.00 3.60 O ATOM 772 OE2 GLU A 42 6.503 -1.724 9.930 1.00 3.24 O ATOM 0 H GLU A 42 1.988 -3.721 10.024 1.00 0.58 H new ATOM 0 HA GLU A 42 3.163 -2.791 7.752 1.00 0.64 H new ATOM 0 HB2 GLU A 42 4.029 -3.629 10.127 1.00 0.86 H new ATOM 0 HB3 GLU A 42 4.344 -5.122 9.266 1.00 0.86 H new ATOM 0 HG2 GLU A 42 6.391 -4.038 9.035 1.00 2.14 H new ATOM 0 HG3 GLU A 42 5.604 -3.575 7.539 1.00 2.14 H new ATOM 779 N ARG A 43 2.549 -6.033 7.457 1.00 0.59 N ATOM 780 CA ARG A 43 2.535 -7.156 6.535 1.00 0.61 C ATOM 781 C ARG A 43 1.477 -6.916 5.476 1.00 0.55 C ATOM 782 O ARG A 43 1.743 -7.081 4.292 1.00 0.57 O ATOM 783 CB ARG A 43 2.297 -8.476 7.285 1.00 0.73 C ATOM 784 CG ARG A 43 1.792 -9.584 6.343 1.00 2.33 C ATOM 785 CD ARG A 43 2.025 -10.993 6.906 1.00 2.83 C ATOM 786 NE ARG A 43 1.085 -11.301 7.993 1.00 3.33 N ATOM 787 CZ ARG A 43 1.276 -11.089 9.305 1.00 3.60 C ATOM 788 NH1 ARG A 43 2.442 -10.613 9.758 1.00 3.87 N ATOM 789 NH2 ARG A 43 0.284 -11.353 10.163 1.00 4.88 N ATOM 0 H ARG A 43 2.244 -6.268 8.402 1.00 0.59 H new ATOM 0 HA ARG A 43 3.506 -7.239 6.047 1.00 0.61 H new ATOM 0 HB2 ARG A 43 3.224 -8.797 7.760 1.00 0.73 H new ATOM 0 HB3 ARG A 43 1.570 -8.316 8.081 1.00 0.73 H new ATOM 0 HG2 ARG A 43 0.727 -9.442 6.160 1.00 2.33 H new ATOM 0 HG3 ARG A 43 2.295 -9.494 5.380 1.00 2.33 H new ATOM 0 HD2 ARG A 43 1.914 -11.728 6.108 1.00 2.83 H new ATOM 0 HD3 ARG A 43 3.048 -11.074 7.274 1.00 2.83 H new ATOM 0 HE ARG A 43 0.195 -11.719 7.723 1.00 3.33 H new ATOM 0 HH11 ARG A 43 3.197 -10.407 9.104 1.00 3.87 H new ATOM 0 HH12 ARG A 43 2.575 -10.456 10.757 1.00 3.87 H new ATOM 0 HH21 ARG A 43 -0.606 -11.712 9.818 1.00 4.88 H new ATOM 0 HH22 ARG A 43 0.418 -11.196 11.162 1.00 4.88 H new ATOM 803 N GLN A 44 0.272 -6.556 5.911 1.00 0.50 N ATOM 804 CA GLN A 44 -0.851 -6.333 5.024 1.00 0.49 C ATOM 805 C GLN A 44 -0.494 -5.255 4.006 1.00 0.43 C ATOM 806 O GLN A 44 -0.739 -5.433 2.813 1.00 0.43 O ATOM 807 CB GLN A 44 -2.093 -5.917 5.817 1.00 0.54 C ATOM 808 CG GLN A 44 -3.092 -7.058 6.052 1.00 0.85 C ATOM 809 CD GLN A 44 -2.815 -7.874 7.310 1.00 1.98 C ATOM 810 OE1 GLN A 44 -1.718 -7.858 7.864 1.00 3.41 O ATOM 811 NE2 GLN A 44 -3.830 -8.567 7.811 1.00 2.63 N ATOM 0 H GLN A 44 0.053 -6.412 6.897 1.00 0.50 H new ATOM 0 HA GLN A 44 -1.075 -7.263 4.502 1.00 0.49 H new ATOM 0 HB2 GLN A 44 -1.779 -5.518 6.781 1.00 0.54 H new ATOM 0 HB3 GLN A 44 -2.597 -5.109 5.286 1.00 0.54 H new ATOM 0 HG2 GLN A 44 -4.097 -6.640 6.116 1.00 0.85 H new ATOM 0 HG3 GLN A 44 -3.078 -7.724 5.189 1.00 0.85 H new ATOM 0 HE21 GLN A 44 -4.732 -8.566 7.335 1.00 2.63 H new ATOM 0 HE22 GLN A 44 -3.708 -9.100 8.672 1.00 2.63 H new ATOM 820 N ILE A 45 0.081 -4.145 4.475 1.00 0.46 N ATOM 821 CA ILE A 45 0.527 -3.086 3.589 1.00 0.48 C ATOM 822 C ILE A 45 1.508 -3.677 2.583 1.00 0.41 C ATOM 823 O ILE A 45 1.326 -3.542 1.373 1.00 0.36 O ATOM 824 CB ILE A 45 1.175 -1.932 4.380 1.00 0.65 C ATOM 825 CG1 ILE A 45 0.200 -1.251 5.352 1.00 1.02 C ATOM 826 CG2 ILE A 45 1.724 -0.887 3.403 1.00 0.58 C ATOM 827 CD1 ILE A 45 -0.804 -0.360 4.627 1.00 0.87 C ATOM 0 H ILE A 45 0.245 -3.963 5.465 1.00 0.46 H new ATOM 0 HA ILE A 45 -0.331 -2.667 3.063 1.00 0.48 H new ATOM 0 HB ILE A 45 1.978 -2.366 4.976 1.00 0.65 H new ATOM 0 HG12 ILE A 45 -0.335 -2.012 5.920 1.00 1.02 H new ATOM 0 HG13 ILE A 45 0.762 -0.654 6.070 1.00 1.02 H new ATOM 0 HG21 ILE A 45 2.182 -0.071 3.962 1.00 0.58 H new ATOM 0 HG22 ILE A 45 2.471 -1.349 2.758 1.00 0.58 H new ATOM 0 HG23 ILE A 45 0.910 -0.496 2.793 1.00 0.58 H new ATOM 0 HD11 ILE A 45 -1.473 0.101 5.354 1.00 0.87 H new ATOM 0 HD12 ILE A 45 -0.271 0.418 4.080 1.00 0.87 H new ATOM 0 HD13 ILE A 45 -1.386 -0.961 3.928 1.00 0.87 H new ATOM 839 N LYS A 46 2.566 -4.321 3.085 1.00 0.43 N ATOM 840 CA LYS A 46 3.615 -4.833 2.219 1.00 0.44 C ATOM 841 C LYS A 46 3.038 -5.805 1.185 1.00 0.40 C ATOM 842 O LYS A 46 3.432 -5.740 0.028 1.00 0.42 O ATOM 843 CB LYS A 46 4.750 -5.432 3.064 1.00 0.52 C ATOM 844 CG LYS A 46 6.063 -5.611 2.280 1.00 0.57 C ATOM 845 CD LYS A 46 6.422 -7.089 2.089 1.00 1.95 C ATOM 846 CE LYS A 46 7.847 -7.239 1.529 1.00 2.99 C ATOM 847 NZ LYS A 46 8.218 -8.654 1.323 1.00 4.18 N ATOM 0 H LYS A 46 2.712 -4.496 4.079 1.00 0.43 H new ATOM 0 HA LYS A 46 4.053 -4.015 1.646 1.00 0.44 H new ATOM 0 HB2 LYS A 46 4.933 -4.787 3.924 1.00 0.52 H new ATOM 0 HB3 LYS A 46 4.432 -6.399 3.453 1.00 0.52 H new ATOM 0 HG2 LYS A 46 5.971 -5.132 1.305 1.00 0.57 H new ATOM 0 HG3 LYS A 46 6.872 -5.107 2.808 1.00 0.57 H new ATOM 0 HD2 LYS A 46 6.344 -7.612 3.042 1.00 1.95 H new ATOM 0 HD3 LYS A 46 5.709 -7.556 1.410 1.00 1.95 H new ATOM 0 HE2 LYS A 46 7.922 -6.704 0.582 1.00 2.99 H new ATOM 0 HE3 LYS A 46 8.556 -6.775 2.215 1.00 2.99 H new ATOM 0 HZ1 LYS A 46 9.247 -8.728 1.193 1.00 4.18 H new ATOM 0 HZ2 LYS A 46 7.933 -9.212 2.153 1.00 4.18 H new ATOM 0 HZ3 LYS A 46 7.735 -9.020 0.478 1.00 4.18 H new ATOM 861 N ILE A 47 2.103 -6.667 1.594 1.00 0.39 N ATOM 862 CA ILE A 47 1.375 -7.623 0.766 1.00 0.39 C ATOM 863 C ILE A 47 0.575 -6.898 -0.314 1.00 0.35 C ATOM 864 O ILE A 47 0.699 -7.237 -1.491 1.00 0.37 O ATOM 865 CB ILE A 47 0.475 -8.496 1.670 1.00 0.47 C ATOM 866 CG1 ILE A 47 1.312 -9.560 2.405 1.00 0.52 C ATOM 867 CG2 ILE A 47 -0.719 -9.137 0.944 1.00 0.74 C ATOM 868 CD1 ILE A 47 1.585 -10.815 1.570 1.00 1.76 C ATOM 0 H ILE A 47 1.819 -6.716 2.573 1.00 0.39 H new ATOM 0 HA ILE A 47 2.078 -8.277 0.251 1.00 0.39 H new ATOM 0 HB ILE A 47 0.037 -7.814 2.399 1.00 0.47 H new ATOM 0 HG12 ILE A 47 2.263 -9.119 2.703 1.00 0.52 H new ATOM 0 HG13 ILE A 47 0.794 -9.849 3.320 1.00 0.52 H new ATOM 0 HG21 ILE A 47 -1.298 -9.732 1.651 1.00 0.74 H new ATOM 0 HG22 ILE A 47 -1.352 -8.355 0.524 1.00 0.74 H new ATOM 0 HG23 ILE A 47 -0.355 -9.779 0.142 1.00 0.74 H new ATOM 0 HD11 ILE A 47 2.179 -11.518 2.154 1.00 1.76 H new ATOM 0 HD12 ILE A 47 0.639 -11.281 1.294 1.00 1.76 H new ATOM 0 HD13 ILE A 47 2.131 -10.540 0.668 1.00 1.76 H new ATOM 880 N TRP A 48 -0.256 -5.919 0.058 1.00 0.35 N ATOM 881 CA TRP A 48 -1.040 -5.176 -0.917 1.00 0.34 C ATOM 882 C TRP A 48 -0.099 -4.539 -1.943 1.00 0.32 C ATOM 883 O TRP A 48 -0.261 -4.729 -3.152 1.00 0.32 O ATOM 884 CB TRP A 48 -1.932 -4.143 -0.216 1.00 0.37 C ATOM 885 CG TRP A 48 -2.889 -3.430 -1.124 1.00 0.39 C ATOM 886 CD1 TRP A 48 -4.225 -3.632 -1.181 1.00 0.55 C ATOM 887 CD2 TRP A 48 -2.602 -2.404 -2.123 1.00 0.34 C ATOM 888 NE1 TRP A 48 -4.777 -2.832 -2.159 1.00 0.57 N ATOM 889 CE2 TRP A 48 -3.815 -2.073 -2.792 1.00 0.43 C ATOM 890 CE3 TRP A 48 -1.446 -1.687 -2.501 1.00 0.33 C ATOM 891 CZ2 TRP A 48 -3.865 -1.133 -3.830 1.00 0.45 C ATOM 892 CZ3 TRP A 48 -1.472 -0.779 -3.572 1.00 0.39 C ATOM 893 CH2 TRP A 48 -2.675 -0.518 -4.247 1.00 0.42 C ATOM 0 H TRP A 48 -0.399 -5.628 1.025 1.00 0.35 H new ATOM 0 HA TRP A 48 -1.708 -5.852 -1.451 1.00 0.34 H new ATOM 0 HB2 TRP A 48 -2.500 -4.644 0.568 1.00 0.37 H new ATOM 0 HB3 TRP A 48 -1.296 -3.405 0.273 1.00 0.37 H new ATOM 0 HD1 TRP A 48 -4.777 -4.317 -0.554 1.00 0.55 H new ATOM 0 HE1 TRP A 48 -5.771 -2.805 -2.386 1.00 0.57 H new ATOM 0 HE3 TRP A 48 -0.526 -1.839 -1.957 1.00 0.33 H new ATOM 0 HZ2 TRP A 48 -4.805 -0.886 -4.302 1.00 0.45 H new ATOM 0 HZ3 TRP A 48 -0.564 -0.280 -3.877 1.00 0.39 H new ATOM 0 HH2 TRP A 48 -2.684 0.158 -5.089 1.00 0.42 H new ATOM 904 N PHE A 49 0.918 -3.822 -1.450 1.00 0.31 N ATOM 905 CA PHE A 49 1.934 -3.222 -2.303 1.00 0.33 C ATOM 906 C PHE A 49 2.609 -4.286 -3.164 1.00 0.35 C ATOM 907 O PHE A 49 2.885 -4.028 -4.332 1.00 0.37 O ATOM 908 CB PHE A 49 2.970 -2.440 -1.482 1.00 0.38 C ATOM 909 CG PHE A 49 2.627 -0.976 -1.284 1.00 0.42 C ATOM 910 CD1 PHE A 49 2.948 -0.035 -2.279 1.00 1.55 C ATOM 911 CD2 PHE A 49 1.958 -0.556 -0.126 1.00 1.85 C ATOM 912 CE1 PHE A 49 2.489 1.289 -2.173 1.00 1.45 C ATOM 913 CE2 PHE A 49 1.594 0.789 0.026 1.00 2.01 C ATOM 914 CZ PHE A 49 1.758 1.685 -1.042 1.00 0.78 C ATOM 0 H PHE A 49 1.054 -3.646 -0.455 1.00 0.31 H new ATOM 0 HA PHE A 49 1.437 -2.510 -2.963 1.00 0.33 H new ATOM 0 HB2 PHE A 49 3.075 -2.913 -0.505 1.00 0.38 H new ATOM 0 HB3 PHE A 49 3.939 -2.511 -1.977 1.00 0.38 H new ATOM 0 HD1 PHE A 49 3.549 -0.331 -3.126 1.00 1.55 H new ATOM 0 HD2 PHE A 49 1.723 -1.269 0.650 1.00 1.85 H new ATOM 0 HE1 PHE A 49 2.698 1.999 -2.959 1.00 1.45 H new ATOM 0 HE2 PHE A 49 1.187 1.136 0.965 1.00 2.01 H new ATOM 0 HZ PHE A 49 1.324 2.673 -0.994 1.00 0.78 H new ATOM 924 N GLN A 50 2.896 -5.464 -2.607 1.00 0.38 N ATOM 925 CA GLN A 50 3.509 -6.555 -3.343 1.00 0.46 C ATOM 926 C GLN A 50 2.618 -6.970 -4.502 1.00 0.48 C ATOM 927 O GLN A 50 3.101 -7.111 -5.617 1.00 0.53 O ATOM 928 CB GLN A 50 3.823 -7.754 -2.432 1.00 0.49 C ATOM 929 CG GLN A 50 5.341 -7.942 -2.315 1.00 0.72 C ATOM 930 CD GLN A 50 5.722 -9.230 -1.598 1.00 0.99 C ATOM 931 OE1 GLN A 50 6.365 -9.205 -0.547 1.00 1.68 O ATOM 932 NE2 GLN A 50 5.353 -10.368 -2.173 1.00 2.23 N ATOM 0 H GLN A 50 2.706 -5.682 -1.629 1.00 0.38 H new ATOM 0 HA GLN A 50 4.459 -6.199 -3.741 1.00 0.46 H new ATOM 0 HB2 GLN A 50 3.391 -7.593 -1.444 1.00 0.49 H new ATOM 0 HB3 GLN A 50 3.367 -8.658 -2.836 1.00 0.49 H new ATOM 0 HG2 GLN A 50 5.780 -7.943 -3.313 1.00 0.72 H new ATOM 0 HG3 GLN A 50 5.767 -7.094 -1.780 1.00 0.72 H new ATOM 0 HE21 GLN A 50 4.821 -10.351 -3.043 1.00 2.23 H new ATOM 0 HE22 GLN A 50 5.601 -11.260 -1.745 1.00 2.23 H new ATOM 941 N ASN A 51 1.325 -7.147 -4.246 1.00 0.48 N ATOM 942 CA ASN A 51 0.350 -7.485 -5.276 1.00 0.56 C ATOM 943 C ASN A 51 0.396 -6.434 -6.382 1.00 0.54 C ATOM 944 O ASN A 51 0.496 -6.748 -7.570 1.00 0.59 O ATOM 945 CB ASN A 51 -1.057 -7.566 -4.656 1.00 0.66 C ATOM 946 CG ASN A 51 -1.859 -8.720 -5.241 1.00 0.80 C ATOM 947 OD1 ASN A 51 -2.102 -8.785 -6.441 1.00 1.31 O ATOM 948 ND2 ASN A 51 -2.279 -9.654 -4.389 1.00 0.74 N ATOM 0 H ASN A 51 0.923 -7.059 -3.313 1.00 0.48 H new ATOM 0 HA ASN A 51 0.591 -8.457 -5.707 1.00 0.56 H new ATOM 0 HB2 ASN A 51 -0.973 -7.690 -3.576 1.00 0.66 H new ATOM 0 HB3 ASN A 51 -1.586 -6.629 -4.829 1.00 0.66 H new ATOM 0 HD21 ASN A 51 -2.818 -10.450 -4.730 1.00 0.74 H new ATOM 0 HD22 ASN A 51 -2.061 -9.573 -3.396 1.00 0.74 H new ATOM 955 N ARG A 52 0.289 -5.163 -5.989 1.00 0.48 N ATOM 956 CA ARG A 52 0.280 -4.068 -6.941 1.00 0.46 C ATOM 957 C ARG A 52 1.577 -4.086 -7.761 1.00 0.45 C ATOM 958 O ARG A 52 1.544 -3.951 -8.976 1.00 0.44 O ATOM 959 CB ARG A 52 0.034 -2.743 -6.204 1.00 0.56 C ATOM 960 CG ARG A 52 -0.298 -1.566 -7.133 1.00 1.00 C ATOM 961 CD ARG A 52 -1.624 -1.732 -7.883 1.00 1.18 C ATOM 962 NE ARG A 52 -1.923 -0.533 -8.682 1.00 2.10 N ATOM 963 CZ ARG A 52 -3.130 -0.229 -9.186 1.00 2.67 C ATOM 964 NH1 ARG A 52 -4.169 -1.048 -9.013 1.00 3.21 N ATOM 965 NH2 ARG A 52 -3.345 0.927 -9.819 1.00 3.74 N ATOM 0 H ARG A 52 0.208 -4.874 -5.014 1.00 0.48 H new ATOM 0 HA ARG A 52 -0.538 -4.182 -7.653 1.00 0.46 H new ATOM 0 HB2 ARG A 52 -0.785 -2.878 -5.498 1.00 0.56 H new ATOM 0 HB3 ARG A 52 0.920 -2.493 -5.620 1.00 0.56 H new ATOM 0 HG2 ARG A 52 -0.335 -0.649 -6.545 1.00 1.00 H new ATOM 0 HG3 ARG A 52 0.507 -1.448 -7.858 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -1.573 -2.605 -8.533 1.00 1.18 H new ATOM 0 HD3 ARG A 52 -2.430 -1.911 -7.172 1.00 1.18 H new ATOM 0 HE ARG A 52 -1.157 0.115 -8.867 1.00 2.10 H new ATOM 0 HH11 ARG A 52 -4.052 -1.917 -8.492 1.00 3.21 H new ATOM 0 HH12 ARG A 52 -5.080 -0.805 -9.401 1.00 3.21 H new ATOM 0 HH21 ARG A 52 -2.585 1.598 -9.927 1.00 3.74 H new ATOM 0 HH22 ARG A 52 -4.269 1.139 -10.195 1.00 3.74 H new ATOM 979 N ARG A 53 2.719 -4.266 -7.093 1.00 0.55 N ATOM 980 CA ARG A 53 4.043 -4.304 -7.699 1.00 0.55 C ATOM 981 C ARG A 53 4.198 -5.498 -8.637 1.00 0.54 C ATOM 982 O ARG A 53 4.797 -5.362 -9.700 1.00 0.59 O ATOM 983 CB ARG A 53 5.107 -4.321 -6.595 1.00 0.84 C ATOM 984 CG ARG A 53 6.498 -3.970 -7.138 1.00 1.30 C ATOM 985 CD ARG A 53 7.551 -3.976 -6.020 1.00 1.58 C ATOM 986 NE ARG A 53 7.107 -3.222 -4.835 1.00 1.99 N ATOM 987 CZ ARG A 53 7.110 -1.886 -4.725 1.00 2.95 C ATOM 988 NH1 ARG A 53 7.577 -1.137 -5.720 1.00 3.22 N ATOM 989 NH2 ARG A 53 6.656 -1.277 -3.627 1.00 4.67 N ATOM 0 H ARG A 53 2.743 -4.393 -6.081 1.00 0.55 H new ATOM 0 HA ARG A 53 4.175 -3.409 -8.307 1.00 0.55 H new ATOM 0 HB2 ARG A 53 4.832 -3.612 -5.814 1.00 0.84 H new ATOM 0 HB3 ARG A 53 5.136 -5.308 -6.133 1.00 0.84 H new ATOM 0 HG2 ARG A 53 6.780 -4.685 -7.910 1.00 1.30 H new ATOM 0 HG3 ARG A 53 6.470 -2.987 -7.609 1.00 1.30 H new ATOM 0 HD2 ARG A 53 7.769 -5.005 -5.734 1.00 1.58 H new ATOM 0 HD3 ARG A 53 8.480 -3.546 -6.395 1.00 1.58 H new ATOM 0 HE ARG A 53 6.771 -3.759 -4.035 1.00 1.99 H new ATOM 0 HH11 ARG A 53 7.933 -1.579 -6.567 1.00 3.22 H new ATOM 0 HH12 ARG A 53 7.579 -0.120 -5.636 1.00 3.22 H new ATOM 0 HH21 ARG A 53 6.297 -1.830 -2.849 1.00 4.67 H new ATOM 0 HH22 ARG A 53 6.668 -0.259 -3.566 1.00 4.67 H new ATOM 1003 N MET A 54 3.666 -6.659 -8.247 1.00 0.59 N ATOM 1004 CA MET A 54 3.566 -7.834 -9.095 1.00 0.65 C ATOM 1005 C MET A 54 2.861 -7.426 -10.386 1.00 0.56 C ATOM 1006 O MET A 54 3.404 -7.598 -11.476 1.00 0.64 O ATOM 1007 CB MET A 54 2.868 -8.978 -8.325 1.00 0.81 C ATOM 1008 CG MET A 54 2.096 -9.954 -9.223 1.00 1.07 C ATOM 1009 SD MET A 54 1.467 -11.466 -8.447 1.00 1.61 S ATOM 1010 CE MET A 54 3.007 -12.300 -8.009 1.00 2.21 C ATOM 0 H MET A 54 3.287 -6.804 -7.311 1.00 0.59 H new ATOM 0 HA MET A 54 4.546 -8.224 -9.369 1.00 0.65 H new ATOM 0 HB2 MET A 54 3.618 -9.534 -7.762 1.00 0.81 H new ATOM 0 HB3 MET A 54 2.179 -8.546 -7.599 1.00 0.81 H new ATOM 0 HG2 MET A 54 1.251 -9.419 -9.656 1.00 1.07 H new ATOM 0 HG3 MET A 54 2.747 -10.243 -10.048 1.00 1.07 H new ATOM 0 HE1 MET A 54 2.796 -13.334 -7.737 1.00 2.21 H new ATOM 0 HE2 MET A 54 3.687 -12.280 -8.861 1.00 2.21 H new ATOM 0 HE3 MET A 54 3.469 -11.790 -7.164 1.00 2.21 H new ATOM 1020 N LYS A 55 1.660 -6.858 -10.263 1.00 0.50 N ATOM 1021 CA LYS A 55 0.896 -6.441 -11.428 1.00 0.60 C ATOM 1022 C LYS A 55 1.686 -5.418 -12.239 1.00 0.59 C ATOM 1023 O LYS A 55 1.859 -5.617 -13.428 1.00 0.69 O ATOM 1024 CB LYS A 55 -0.496 -5.955 -11.017 1.00 0.73 C ATOM 1025 CG LYS A 55 -1.301 -7.167 -10.518 1.00 2.04 C ATOM 1026 CD LYS A 55 -2.282 -6.828 -9.392 1.00 2.91 C ATOM 1027 CE LYS A 55 -3.676 -6.435 -9.889 1.00 3.27 C ATOM 1028 NZ LYS A 55 -3.656 -5.296 -10.828 1.00 3.81 N ATOM 0 H LYS A 55 1.201 -6.679 -9.370 1.00 0.50 H new ATOM 0 HA LYS A 55 0.733 -7.296 -12.084 1.00 0.60 H new ATOM 0 HB2 LYS A 55 -0.419 -5.201 -10.234 1.00 0.73 H new ATOM 0 HB3 LYS A 55 -1.000 -5.486 -11.862 1.00 0.73 H new ATOM 0 HG2 LYS A 55 -1.854 -7.595 -11.354 1.00 2.04 H new ATOM 0 HG3 LYS A 55 -0.609 -7.933 -10.168 1.00 2.04 H new ATOM 0 HD2 LYS A 55 -2.371 -7.688 -8.729 1.00 2.91 H new ATOM 0 HD3 LYS A 55 -1.873 -6.010 -8.800 1.00 2.91 H new ATOM 0 HE2 LYS A 55 -4.136 -7.293 -10.378 1.00 3.27 H new ATOM 0 HE3 LYS A 55 -4.302 -6.182 -9.034 1.00 3.27 H new ATOM 0 HZ1 LYS A 55 -4.632 -5.012 -11.050 1.00 3.81 H new ATOM 0 HZ2 LYS A 55 -3.153 -4.496 -10.393 1.00 3.81 H new ATOM 0 HZ3 LYS A 55 -3.170 -5.576 -11.703 1.00 3.81 H new ATOM 1042 N TRP A 56 2.239 -4.383 -11.618 1.00 0.53 N ATOM 1043 CA TRP A 56 3.244 -3.526 -12.228 1.00 0.63 C ATOM 1044 C TRP A 56 4.340 -4.270 -13.028 1.00 0.73 C ATOM 1045 O TRP A 56 4.541 -3.946 -14.192 1.00 0.89 O ATOM 1046 CB TRP A 56 3.808 -2.566 -11.178 1.00 0.65 C ATOM 1047 CG TRP A 56 4.048 -1.183 -11.684 1.00 0.85 C ATOM 1048 CD1 TRP A 56 3.111 -0.254 -11.959 1.00 1.00 C ATOM 1049 CD2 TRP A 56 5.332 -0.588 -12.050 1.00 1.06 C ATOM 1050 NE1 TRP A 56 3.733 0.904 -12.385 1.00 1.23 N ATOM 1051 CE2 TRP A 56 5.101 0.756 -12.464 1.00 1.26 C ATOM 1052 CE3 TRP A 56 6.669 -1.043 -12.060 1.00 1.17 C ATOM 1053 CZ2 TRP A 56 6.145 1.623 -12.824 1.00 1.50 C ATOM 1054 CZ3 TRP A 56 7.725 -0.183 -12.426 1.00 1.43 C ATOM 1055 CH2 TRP A 56 7.466 1.153 -12.786 1.00 1.57 C ATOM 0 H TRP A 56 1.998 -4.113 -10.664 1.00 0.53 H new ATOM 0 HA TRP A 56 2.738 -2.946 -13.000 1.00 0.63 H new ATOM 0 HB2 TRP A 56 3.117 -2.519 -10.336 1.00 0.65 H new ATOM 0 HB3 TRP A 56 4.746 -2.970 -10.798 1.00 0.65 H new ATOM 0 HD1 TRP A 56 2.044 -0.393 -11.862 1.00 1.00 H new ATOM 0 HE1 TRP A 56 3.238 1.766 -12.614 1.00 1.23 H new ATOM 0 HE3 TRP A 56 6.886 -2.064 -11.783 1.00 1.17 H new ATOM 0 HZ2 TRP A 56 5.934 2.638 -13.126 1.00 1.50 H new ATOM 0 HZ3 TRP A 56 8.740 -0.552 -12.430 1.00 1.43 H new ATOM 0 HH2 TRP A 56 8.283 1.815 -13.033 1.00 1.57 H new