USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 451 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 18 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -47:sc= 0.0782 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= -0.0207 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.5) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.15) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 0.00296 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N PHE A 7 -5.579 -5.043 -0.574 1.00 0.00 N ATOM 93 CA PHE A 7 -5.655 -3.692 -0.018 1.00 0.00 C ATOM 94 C PHE A 7 -6.707 -2.833 -0.742 1.00 0.00 C ATOM 95 O PHE A 7 -6.733 -2.754 -1.973 1.00 0.00 O ATOM 96 CB PHE A 7 -4.263 -3.037 -0.042 1.00 0.00 C ATOM 97 CG PHE A 7 -3.410 -3.426 1.154 1.00 0.00 C ATOM 98 CD1 PHE A 7 -3.874 -3.150 2.455 1.00 0.00 C ATOM 99 CD2 PHE A 7 -2.166 -4.065 0.983 1.00 0.00 C ATOM 100 CE1 PHE A 7 -3.112 -3.530 3.570 1.00 0.00 C ATOM 101 CE2 PHE A 7 -1.404 -4.428 2.109 1.00 0.00 C ATOM 102 CZ PHE A 7 -1.874 -4.157 3.399 1.00 0.00 C ATOM 0 HA PHE A 7 -5.982 -3.764 1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.747 -3.323 -0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.377 -1.953 -0.065 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.818 -2.645 2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.798 -4.276 -0.010 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.484 -3.337 4.566 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.451 -4.919 1.977 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.282 -4.431 4.260 1.00 0.00 H new ATOM 112 N ARG A 8 -7.579 -2.187 0.042 1.00 0.00 N ATOM 113 CA ARG A 8 -8.668 -1.296 -0.407 1.00 0.00 C ATOM 114 C ARG A 8 -8.295 0.189 -0.279 1.00 0.00 C ATOM 115 O ARG A 8 -7.438 0.527 0.539 1.00 0.00 O ATOM 116 CB ARG A 8 -9.931 -1.616 0.419 1.00 0.00 C ATOM 117 CG ARG A 8 -10.883 -2.544 -0.350 1.00 0.00 C ATOM 118 CD ARG A 8 -12.012 -3.042 0.567 1.00 0.00 C ATOM 119 NE ARG A 8 -13.352 -2.852 -0.024 1.00 0.00 N ATOM 120 CZ ARG A 8 -14.509 -2.957 0.608 1.00 0.00 C ATOM 121 NH1 ARG A 8 -14.581 -3.293 1.866 1.00 0.00 N ATOM 122 NH2 ARG A 8 -15.630 -2.724 -0.013 1.00 0.00 N ATOM 0 H ARG A 8 -7.547 -2.273 1.058 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.853 -1.475 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.643 -2.086 1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.448 -0.690 0.670 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.307 -2.013 -1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.329 -3.394 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.861 -4.100 0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.961 -2.514 1.519 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.389 -2.617 -1.016 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.728 -3.484 2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.490 -3.365 2.323 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.622 -2.457 -0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.516 -2.808 0.485 1.00 0.00 H new ATOM 136 N PRO A 9 -8.947 1.097 -1.029 1.00 0.00 N ATOM 137 CA PRO A 9 -8.677 2.531 -0.952 1.00 0.00 C ATOM 138 C PRO A 9 -9.160 3.125 0.382 1.00 0.00 C ATOM 139 O PRO A 9 -10.254 2.818 0.861 1.00 0.00 O ATOM 140 CB PRO A 9 -9.397 3.140 -2.155 1.00 0.00 C ATOM 141 CG PRO A 9 -10.573 2.194 -2.382 1.00 0.00 C ATOM 142 CD PRO A 9 -10.005 0.830 -1.994 1.00 0.00 C ATOM 0 HA PRO A 9 -7.609 2.748 -0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.733 4.156 -1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.747 3.190 -3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.431 2.463 -1.765 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.908 2.210 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.777 0.194 -1.561 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.614 0.307 -2.867 1.00 0.00 H new ATOM 150 N GLY A 10 -8.325 3.956 1.005 1.00 0.00 N ATOM 151 CA GLY A 10 -8.593 4.634 2.276 1.00 0.00 C ATOM 152 C GLY A 10 -8.262 3.790 3.513 1.00 0.00 C ATOM 153 O GLY A 10 -8.330 4.297 4.634 1.00 0.00 O ATOM 0 H GLY A 10 -7.407 4.185 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.015 5.557 2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.645 4.915 2.311 1.00 0.00 H new ATOM 157 N ASP A 11 -7.913 2.511 3.334 1.00 0.00 N ATOM 158 CA ASP A 11 -7.591 1.583 4.419 1.00 0.00 C ATOM 159 C ASP A 11 -6.346 2.070 5.182 1.00 0.00 C ATOM 160 O ASP A 11 -5.318 2.385 4.571 1.00 0.00 O ATOM 161 CB ASP A 11 -7.374 0.172 3.836 1.00 0.00 C ATOM 162 CG ASP A 11 -7.776 -0.989 4.761 1.00 0.00 C ATOM 163 OD1 ASP A 11 -8.585 -0.794 5.698 1.00 0.00 O ATOM 164 OD2 ASP A 11 -7.328 -2.129 4.498 1.00 0.00 O ATOM 0 H ASP A 11 -7.846 2.085 2.410 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.419 1.543 5.127 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.940 0.089 2.908 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.321 0.061 3.578 1.00 0.00 H new ATOM 169 N LYS A 12 -6.435 2.149 6.514 1.00 0.00 N ATOM 170 CA LYS A 12 -5.324 2.553 7.386 1.00 0.00 C ATOM 171 C LYS A 12 -4.255 1.462 7.409 1.00 0.00 C ATOM 172 O LYS A 12 -4.477 0.376 7.948 1.00 0.00 O ATOM 173 CB LYS A 12 -5.829 2.899 8.803 1.00 0.00 C ATOM 174 CG LYS A 12 -6.029 4.413 8.968 1.00 0.00 C ATOM 175 CD LYS A 12 -6.494 4.780 10.388 1.00 0.00 C ATOM 176 CE LYS A 12 -6.261 6.273 10.672 1.00 0.00 C ATOM 177 NZ LYS A 12 -4.977 6.511 11.388 1.00 0.00 N ATOM 0 H LYS A 12 -7.291 1.932 7.024 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.870 3.459 6.984 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.770 2.383 8.993 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.114 2.541 9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.094 4.929 8.748 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.764 4.763 8.244 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.552 4.545 10.501 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.954 4.178 11.119 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.260 6.825 9.732 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.086 6.662 11.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.859 7.530 11.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.987 6.006 12.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.187 6.164 10.808 1.00 0.00 H new ATOM 191 N VAL A 13 -3.094 1.748 6.824 1.00 0.00 N ATOM 192 CA VAL A 13 -1.935 0.844 6.760 1.00 0.00 C ATOM 193 C VAL A 13 -0.682 1.512 7.330 1.00 0.00 C ATOM 194 O VAL A 13 -0.608 2.736 7.435 1.00 0.00 O ATOM 195 CB VAL A 13 -1.703 0.330 5.321 1.00 0.00 C ATOM 196 CG1 VAL A 13 -2.906 -0.473 4.817 1.00 0.00 C ATOM 197 CG2 VAL A 13 -1.426 1.427 4.285 1.00 0.00 C ATOM 0 H VAL A 13 -2.923 2.643 6.365 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.154 -0.024 7.382 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.810 -0.289 5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.712 -0.821 3.802 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.070 -1.331 5.469 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.793 0.160 4.820 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.276 0.973 3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.275 2.110 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.530 1.979 4.570 1.00 0.00 H new ATOM 207 N VAL A 14 0.314 0.715 7.716 1.00 0.00 N ATOM 208 CA VAL A 14 1.621 1.195 8.199 1.00 0.00 C ATOM 209 C VAL A 14 2.652 1.061 7.083 1.00 0.00 C ATOM 210 O VAL A 14 2.756 0.015 6.441 1.00 0.00 O ATOM 211 CB VAL A 14 2.074 0.491 9.496 1.00 0.00 C ATOM 212 CG1 VAL A 14 1.879 -1.025 9.451 1.00 0.00 C ATOM 213 CG2 VAL A 14 3.541 0.778 9.855 1.00 0.00 C ATOM 0 H VAL A 14 0.240 -0.302 7.704 1.00 0.00 H new ATOM 0 HA VAL A 14 1.521 2.247 8.464 1.00 0.00 H new ATOM 0 HB VAL A 14 1.428 0.913 10.266 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.216 -1.463 10.391 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.823 -1.252 9.302 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.459 -1.442 8.628 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.799 0.255 10.776 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.187 0.432 9.048 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.678 1.850 9.996 1.00 0.00 H new ATOM 223 N LEU A 15 3.412 2.132 6.845 1.00 0.00 N ATOM 224 CA LEU A 15 4.517 2.161 5.890 1.00 0.00 C ATOM 225 C LEU A 15 5.633 3.100 6.391 1.00 0.00 C ATOM 226 O LEU A 15 5.474 4.320 6.317 1.00 0.00 O ATOM 227 CB LEU A 15 3.965 2.571 4.514 1.00 0.00 C ATOM 228 CG LEU A 15 4.970 2.499 3.347 1.00 0.00 C ATOM 229 CD1 LEU A 15 5.864 1.258 3.367 1.00 0.00 C ATOM 230 CD2 LEU A 15 4.215 2.472 2.018 1.00 0.00 C ATOM 0 H LEU A 15 3.271 3.022 7.323 1.00 0.00 H new ATOM 0 HA LEU A 15 4.969 1.174 5.793 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.114 1.931 4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.587 3.591 4.583 1.00 0.00 H new ATOM 0 HG LEU A 15 5.602 3.380 3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.541 1.284 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.444 1.242 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.245 0.363 3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.928 2.421 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.563 1.599 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.615 3.377 1.922 1.00 0.00 H new ATOM 242 N PRO A 16 6.731 2.583 6.971 1.00 0.00 N ATOM 243 CA PRO A 16 7.849 3.418 7.415 1.00 0.00 C ATOM 244 C PRO A 16 8.640 4.034 6.233 1.00 0.00 C ATOM 245 O PRO A 16 8.546 3.540 5.105 1.00 0.00 O ATOM 246 CB PRO A 16 8.713 2.492 8.282 1.00 0.00 C ATOM 247 CG PRO A 16 8.425 1.096 7.733 1.00 0.00 C ATOM 248 CD PRO A 16 6.967 1.183 7.291 1.00 0.00 C ATOM 0 HA PRO A 16 7.502 4.286 7.975 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.771 2.742 8.201 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.447 2.569 9.336 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.083 0.848 6.900 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.569 0.328 8.493 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.783 0.548 6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.298 0.845 8.082 1.00 0.00 H new ATOM 256 N PRO A 17 9.416 5.117 6.464 1.00 0.00 N ATOM 257 CA PRO A 17 9.636 5.786 7.755 1.00 0.00 C ATOM 258 C PRO A 17 8.459 6.680 8.205 1.00 0.00 C ATOM 259 O PRO A 17 8.443 7.128 9.352 1.00 0.00 O ATOM 260 CB PRO A 17 10.909 6.613 7.553 1.00 0.00 C ATOM 261 CG PRO A 17 10.849 6.990 6.075 1.00 0.00 C ATOM 262 CD PRO A 17 10.239 5.744 5.435 1.00 0.00 C ATOM 0 HA PRO A 17 9.725 5.049 8.553 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.922 7.495 8.193 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.805 6.037 7.786 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.234 7.874 5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.838 7.209 5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.639 6.008 4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.017 5.063 5.091 1.00 0.00 H new ATOM 270 N TYR A 18 7.456 6.907 7.345 1.00 0.00 N ATOM 271 CA TYR A 18 6.241 7.680 7.648 1.00 0.00 C ATOM 272 C TYR A 18 5.467 7.112 8.853 1.00 0.00 C ATOM 273 O TYR A 18 5.010 7.852 9.723 1.00 0.00 O ATOM 274 CB TYR A 18 5.330 7.727 6.407 1.00 0.00 C ATOM 275 CG TYR A 18 6.042 7.973 5.087 1.00 0.00 C ATOM 276 CD1 TYR A 18 6.589 9.242 4.814 1.00 0.00 C ATOM 277 CD2 TYR A 18 6.157 6.939 4.133 1.00 0.00 C ATOM 278 CE1 TYR A 18 7.233 9.484 3.585 1.00 0.00 C ATOM 279 CE2 TYR A 18 6.793 7.178 2.898 1.00 0.00 C ATOM 280 CZ TYR A 18 7.327 8.455 2.621 1.00 0.00 C ATOM 281 OH TYR A 18 7.927 8.690 1.421 1.00 0.00 O ATOM 0 H TYR A 18 7.467 6.547 6.391 1.00 0.00 H new ATOM 0 HA TYR A 18 6.554 8.689 7.916 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.788 6.784 6.338 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.587 8.511 6.552 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.514 10.031 5.548 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.756 5.960 4.350 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.655 10.457 3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.871 6.387 2.167 1.00 0.00 H new ATOM 0 HH TYR A 18 7.905 7.874 0.879 1.00 0.00 H new ATOM 291 N GLY A 19 5.327 5.782 8.899 1.00 0.00 N ATOM 292 CA GLY A 19 4.719 5.004 9.986 1.00 0.00 C ATOM 293 C GLY A 19 3.214 4.771 9.814 1.00 0.00 C ATOM 294 O GLY A 19 2.667 3.824 10.377 1.00 0.00 O ATOM 0 H GLY A 19 5.653 5.187 8.137 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.221 4.039 10.054 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.892 5.520 10.930 1.00 0.00 H new ATOM 298 N VAL A 20 2.535 5.613 9.032 1.00 0.00 N ATOM 299 CA VAL A 20 1.114 5.497 8.664 1.00 0.00 C ATOM 300 C VAL A 20 0.927 6.008 7.234 1.00 0.00 C ATOM 301 O VAL A 20 1.520 7.018 6.857 1.00 0.00 O ATOM 302 CB VAL A 20 0.202 6.307 9.618 1.00 0.00 C ATOM 303 CG1 VAL A 20 -1.281 6.068 9.294 1.00 0.00 C ATOM 304 CG2 VAL A 20 0.407 5.960 11.099 1.00 0.00 C ATOM 0 H VAL A 20 2.977 6.433 8.617 1.00 0.00 H new ATOM 0 HA VAL A 20 0.829 4.448 8.741 1.00 0.00 H new ATOM 0 HB VAL A 20 0.481 7.349 9.459 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.901 6.648 9.978 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.484 6.378 8.269 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.512 5.008 9.405 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.263 6.564 11.710 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.191 4.904 11.259 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.440 6.165 11.381 1.00 0.00 H new ATOM 314 N GLY A 21 0.085 5.336 6.448 1.00 0.00 N ATOM 315 CA GLY A 21 -0.307 5.716 5.090 1.00 0.00 C ATOM 316 C GLY A 21 -1.709 5.209 4.744 1.00 0.00 C ATOM 317 O GLY A 21 -2.284 4.396 5.474 1.00 0.00 O ATOM 0 H GLY A 21 -0.363 4.472 6.755 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.278 6.801 4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.412 5.313 4.377 1.00 0.00 H new ATOM 321 N VAL A 22 -2.259 5.679 3.623 1.00 0.00 N ATOM 322 CA VAL A 22 -3.552 5.232 3.091 1.00 0.00 C ATOM 323 C VAL A 22 -3.423 4.903 1.607 1.00 0.00 C ATOM 324 O VAL A 22 -2.825 5.653 0.831 1.00 0.00 O ATOM 325 CB VAL A 22 -4.688 6.240 3.358 1.00 0.00 C ATOM 326 CG1 VAL A 22 -4.806 6.585 4.850 1.00 0.00 C ATOM 327 CG2 VAL A 22 -4.594 7.543 2.553 1.00 0.00 C ATOM 0 H VAL A 22 -1.812 6.393 3.048 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.832 4.324 3.626 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.583 5.719 3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.618 7.298 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.013 5.678 5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.871 7.024 5.197 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.434 8.189 2.807 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.660 8.052 2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.621 7.315 1.487 1.00 0.00 H new ATOM 337 N VAL A 23 -3.952 3.748 1.209 1.00 0.00 N ATOM 338 CA VAL A 23 -3.970 3.314 -0.197 1.00 0.00 C ATOM 339 C VAL A 23 -4.954 4.183 -0.997 1.00 0.00 C ATOM 340 O VAL A 23 -6.017 4.534 -0.488 1.00 0.00 O ATOM 341 CB VAL A 23 -4.360 1.825 -0.286 1.00 0.00 C ATOM 342 CG1 VAL A 23 -4.278 1.321 -1.732 1.00 0.00 C ATOM 343 CG2 VAL A 23 -3.511 0.931 0.643 1.00 0.00 C ATOM 0 H VAL A 23 -4.383 3.081 1.849 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.974 3.433 -0.624 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.393 1.755 0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.558 0.268 -1.767 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.959 1.898 -2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.259 1.438 -2.101 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.829 -0.107 0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.459 1.018 0.370 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.645 1.250 1.677 1.00 0.00 H new ATOM 353 N ALA A 24 -4.638 4.512 -2.250 1.00 0.00 N ATOM 354 CA ALA A 24 -5.475 5.323 -3.143 1.00 0.00 C ATOM 355 C ALA A 24 -6.114 4.501 -4.279 1.00 0.00 C ATOM 356 O ALA A 24 -7.280 4.712 -4.617 1.00 0.00 O ATOM 357 CB ALA A 24 -4.619 6.469 -3.696 1.00 0.00 C ATOM 0 H ALA A 24 -3.766 4.214 -2.687 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.312 5.720 -2.569 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.222 7.085 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.252 7.080 -2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.773 6.058 -4.248 1.00 0.00 H new ATOM 363 N GLY A 25 -5.369 3.551 -4.857 1.00 0.00 N ATOM 364 CA GLY A 25 -5.828 2.677 -5.941 1.00 0.00 C ATOM 365 C GLY A 25 -4.712 1.809 -6.527 1.00 0.00 C ATOM 366 O GLY A 25 -3.568 1.849 -6.063 1.00 0.00 O ATOM 0 H GLY A 25 -4.406 3.365 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.623 2.032 -5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.259 3.288 -6.734 1.00 0.00 H new ATOM 370 N ILE A 26 -5.066 1.006 -7.535 1.00 0.00 N ATOM 371 CA ILE A 26 -4.160 0.127 -8.286 1.00 0.00 C ATOM 372 C ILE A 26 -3.664 0.848 -9.549 1.00 0.00 C ATOM 373 O ILE A 26 -4.447 1.132 -10.460 1.00 0.00 O ATOM 374 CB ILE A 26 -4.836 -1.219 -8.655 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.127 -2.126 -7.437 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.900 -2.008 -9.589 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.335 -1.711 -6.592 1.00 0.00 C ATOM 0 H ILE A 26 -6.030 0.947 -7.864 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.309 -0.106 -7.646 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.787 -0.962 -9.121 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.284 -3.145 -7.791 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.245 -2.143 -6.797 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.366 -2.957 -9.855 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.716 -1.428 -10.494 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.955 -2.198 -9.081 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.456 -2.408 -5.763 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.177 -0.706 -6.201 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.233 -1.723 -7.210 1.00 0.00 H new ATOM 389 N ALA A 27 -2.358 1.106 -9.615 1.00 0.00 N ATOM 390 CA ALA A 27 -1.675 1.687 -10.774 1.00 0.00 C ATOM 391 C ALA A 27 -0.794 0.632 -11.450 1.00 0.00 C ATOM 392 O ALA A 27 0.159 0.132 -10.851 1.00 0.00 O ATOM 393 CB ALA A 27 -0.832 2.890 -10.335 1.00 0.00 C ATOM 0 H ALA A 27 -1.725 0.911 -8.839 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.420 2.027 -11.493 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.327 3.316 -11.202 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.479 3.643 -9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.089 2.567 -9.605 1.00 0.00 H new ATOM 399 N GLN A 28 -1.107 0.270 -12.696 1.00 0.00 N ATOM 400 CA GLN A 28 -0.276 -0.648 -13.473 1.00 0.00 C ATOM 401 C GLN A 28 0.924 0.112 -14.055 1.00 0.00 C ATOM 402 O GLN A 28 0.752 0.991 -14.907 1.00 0.00 O ATOM 403 CB GLN A 28 -1.096 -1.351 -14.566 1.00 0.00 C ATOM 404 CG GLN A 28 -2.287 -2.132 -13.982 1.00 0.00 C ATOM 405 CD GLN A 28 -2.574 -3.407 -14.770 1.00 0.00 C ATOM 406 OE1 GLN A 28 -3.333 -3.430 -15.729 1.00 0.00 O ATOM 407 NE2 GLN A 28 -1.969 -4.517 -14.397 1.00 0.00 N ATOM 0 H GLN A 28 -1.936 0.602 -13.190 1.00 0.00 H new ATOM 0 HA GLN A 28 0.101 -1.431 -12.815 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.462 -0.610 -15.277 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -0.452 -2.034 -15.120 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.079 -2.387 -12.943 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.173 -1.497 -13.984 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.334 -4.508 -13.599 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.136 -5.385 -14.907 1.00 0.00 H new ATOM 416 N ARG A 29 2.137 -0.206 -13.586 1.00 0.00 N ATOM 417 CA ARG A 29 3.405 0.371 -14.068 1.00 0.00 C ATOM 418 C ARG A 29 3.988 -0.437 -15.240 1.00 0.00 C ATOM 419 O ARG A 29 3.414 -1.449 -15.637 1.00 0.00 O ATOM 420 CB ARG A 29 4.401 0.507 -12.892 1.00 0.00 C ATOM 421 CG ARG A 29 5.032 1.909 -12.878 1.00 0.00 C ATOM 422 CD ARG A 29 6.454 1.948 -12.300 1.00 0.00 C ATOM 423 NE ARG A 29 7.235 3.029 -12.935 1.00 0.00 N ATOM 424 CZ ARG A 29 8.513 3.310 -12.765 1.00 0.00 C ATOM 425 NH1 ARG A 29 9.242 2.702 -11.873 1.00 0.00 N ATOM 426 NH2 ARG A 29 9.088 4.219 -13.500 1.00 0.00 N ATOM 0 H ARG A 29 2.271 -0.890 -12.841 1.00 0.00 H new ATOM 0 HA ARG A 29 3.209 1.369 -14.460 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.886 0.325 -11.949 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.182 -0.248 -12.980 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.054 2.296 -13.897 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.396 2.577 -12.297 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.412 2.105 -11.222 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.947 0.990 -12.463 1.00 0.00 H new ATOM 0 HE ARG A 29 6.725 3.630 -13.582 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.828 1.984 -11.279 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.227 2.944 -11.768 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.550 4.716 -14.210 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.076 4.433 -13.366 1.00 0.00 H new ATOM 440 N SER A 30 5.136 -0.013 -15.774 1.00 0.00 N ATOM 441 CA SER A 30 5.886 -0.676 -16.858 1.00 0.00 C ATOM 442 C SER A 30 7.263 -1.155 -16.374 1.00 0.00 C ATOM 443 O SER A 30 7.999 -0.411 -15.718 1.00 0.00 O ATOM 444 CB SER A 30 6.019 0.286 -18.050 1.00 0.00 C ATOM 445 OG SER A 30 7.008 -0.132 -18.981 1.00 0.00 O ATOM 0 H SER A 30 5.594 0.840 -15.452 1.00 0.00 H new ATOM 0 HA SER A 30 5.336 -1.561 -17.176 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.058 0.365 -18.558 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.268 1.282 -17.683 1.00 0.00 H new ATOM 0 HG SER A 30 7.054 0.510 -19.720 1.00 0.00 H new ATOM 451 N VAL A 31 7.605 -2.409 -16.692 1.00 0.00 N ATOM 452 CA VAL A 31 8.882 -3.077 -16.372 1.00 0.00 C ATOM 453 C VAL A 31 9.174 -4.211 -17.366 1.00 0.00 C ATOM 454 O VAL A 31 8.388 -5.146 -17.480 1.00 0.00 O ATOM 455 CB VAL A 31 8.860 -3.610 -14.920 1.00 0.00 C ATOM 456 CG1 VAL A 31 7.639 -4.474 -14.581 1.00 0.00 C ATOM 457 CG2 VAL A 31 10.161 -4.344 -14.567 1.00 0.00 C ATOM 0 H VAL A 31 6.970 -3.020 -17.205 1.00 0.00 H new ATOM 0 HA VAL A 31 9.684 -2.344 -16.459 1.00 0.00 H new ATOM 0 HB VAL A 31 8.776 -2.720 -14.297 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.704 -4.805 -13.545 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.730 -3.889 -14.718 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.614 -5.343 -15.239 1.00 0.00 H new ATOM 0 HG21 VAL A 31 10.108 -4.704 -13.540 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.296 -5.190 -15.241 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.004 -3.660 -14.669 1.00 0.00 H new ATOM 467 N SER A 32 10.294 -4.165 -18.099 1.00 0.00 N ATOM 468 CA SER A 32 10.716 -5.232 -19.040 1.00 0.00 C ATOM 469 C SER A 32 9.649 -5.600 -20.105 1.00 0.00 C ATOM 470 O SER A 32 9.538 -6.746 -20.549 1.00 0.00 O ATOM 471 CB SER A 32 11.208 -6.443 -18.221 1.00 0.00 C ATOM 472 OG SER A 32 11.975 -7.360 -18.991 1.00 0.00 O ATOM 0 H SER A 32 10.945 -3.381 -18.061 1.00 0.00 H new ATOM 0 HA SER A 32 11.539 -4.850 -19.644 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.809 -6.088 -17.384 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.348 -6.962 -17.798 1.00 0.00 H new ATOM 0 HG SER A 32 11.515 -7.542 -19.837 1.00 0.00 H new ATOM 478 N GLY A 33 8.818 -4.629 -20.509 1.00 0.00 N ATOM 479 CA GLY A 33 7.682 -4.831 -21.424 1.00 0.00 C ATOM 480 C GLY A 33 6.452 -5.505 -20.790 1.00 0.00 C ATOM 481 O GLY A 33 5.523 -5.889 -21.506 1.00 0.00 O ATOM 0 H GLY A 33 8.917 -3.661 -20.204 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.381 -3.863 -21.826 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.016 -5.436 -22.267 1.00 0.00 H new ATOM 485 N VAL A 34 6.433 -5.649 -19.462 1.00 0.00 N ATOM 486 CA VAL A 34 5.360 -6.238 -18.645 1.00 0.00 C ATOM 487 C VAL A 34 4.658 -5.146 -17.830 1.00 0.00 C ATOM 488 O VAL A 34 5.273 -4.148 -17.440 1.00 0.00 O ATOM 489 CB VAL A 34 5.922 -7.332 -17.701 1.00 0.00 C ATOM 490 CG1 VAL A 34 4.807 -8.139 -17.018 1.00 0.00 C ATOM 491 CG2 VAL A 34 6.825 -8.320 -18.453 1.00 0.00 C ATOM 0 H VAL A 34 7.217 -5.338 -18.888 1.00 0.00 H new ATOM 0 HA VAL A 34 4.636 -6.703 -19.314 1.00 0.00 H new ATOM 0 HB VAL A 34 6.499 -6.798 -16.946 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.250 -8.893 -16.367 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.184 -7.469 -16.426 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.195 -8.628 -17.776 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.200 -9.072 -17.758 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.253 -8.808 -19.242 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.665 -7.783 -18.894 1.00 0.00 H new ATOM 501 N SER A 35 3.370 -5.348 -17.555 1.00 0.00 N ATOM 502 CA SER A 35 2.537 -4.485 -16.708 1.00 0.00 C ATOM 503 C SER A 35 2.298 -5.150 -15.353 1.00 0.00 C ATOM 504 O SER A 35 1.719 -6.240 -15.286 1.00 0.00 O ATOM 505 CB SER A 35 1.206 -4.102 -17.393 1.00 0.00 C ATOM 506 OG SER A 35 0.801 -5.007 -18.418 1.00 0.00 O ATOM 0 H SER A 35 2.856 -6.146 -17.928 1.00 0.00 H new ATOM 0 HA SER A 35 3.079 -3.553 -16.547 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.422 -4.050 -16.638 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.303 -3.104 -17.821 1.00 0.00 H new ATOM 0 HG SER A 35 -0.047 -4.705 -18.805 1.00 0.00 H new ATOM 512 N ARG A 36 2.723 -4.493 -14.263 1.00 0.00 N ATOM 513 CA ARG A 36 2.508 -4.952 -12.873 1.00 0.00 C ATOM 514 C ARG A 36 1.696 -3.916 -12.117 1.00 0.00 C ATOM 515 O ARG A 36 1.984 -2.724 -12.197 1.00 0.00 O ATOM 516 CB ARG A 36 3.838 -5.221 -12.133 1.00 0.00 C ATOM 517 CG ARG A 36 4.836 -6.015 -12.973 1.00 0.00 C ATOM 518 CD ARG A 36 6.037 -6.544 -12.175 1.00 0.00 C ATOM 519 NE ARG A 36 6.912 -5.499 -11.605 1.00 0.00 N ATOM 520 CZ ARG A 36 8.211 -5.608 -11.371 1.00 0.00 C ATOM 521 NH1 ARG A 36 8.850 -6.734 -11.508 1.00 0.00 N ATOM 522 NH2 ARG A 36 8.907 -4.576 -10.997 1.00 0.00 N ATOM 0 H ARG A 36 3.235 -3.612 -14.319 1.00 0.00 H new ATOM 0 HA ARG A 36 1.965 -5.896 -12.916 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.287 -4.270 -11.847 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.632 -5.766 -11.212 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.319 -6.857 -13.434 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.200 -5.382 -13.782 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.668 -7.171 -11.364 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.634 -7.183 -12.825 1.00 0.00 H new ATOM 0 HE ARG A 36 6.474 -4.609 -11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.349 -7.572 -11.805 1.00 0.00 H new ATOM 0 HH12 ARG A 36 9.851 -6.779 -11.318 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.453 -3.670 -10.881 1.00 0.00 H new ATOM 0 HH22 ARG A 36 9.907 -4.672 -10.820 1.00 0.00 H new ATOM 536 N ALA A 37 0.691 -4.373 -11.381 1.00 0.00 N ATOM 537 CA ALA A 37 -0.121 -3.530 -10.517 1.00 0.00 C ATOM 538 C ALA A 37 0.639 -3.150 -9.234 1.00 0.00 C ATOM 539 O ALA A 37 1.362 -3.962 -8.648 1.00 0.00 O ATOM 540 CB ALA A 37 -1.428 -4.277 -10.238 1.00 0.00 C ATOM 0 H ALA A 37 0.414 -5.355 -11.368 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.350 -2.582 -11.005 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.062 -3.671 -9.591 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.946 -4.468 -11.178 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.208 -5.224 -9.746 1.00 0.00 H new ATOM 546 N TYR A 38 0.429 -1.912 -8.788 1.00 0.00 N ATOM 547 CA TYR A 38 1.029 -1.332 -7.591 1.00 0.00 C ATOM 548 C TYR A 38 0.026 -0.456 -6.831 1.00 0.00 C ATOM 549 O TYR A 38 -0.600 0.428 -7.419 1.00 0.00 O ATOM 550 CB TYR A 38 2.243 -0.498 -8.000 1.00 0.00 C ATOM 551 CG TYR A 38 3.465 -1.310 -8.377 1.00 0.00 C ATOM 552 CD1 TYR A 38 4.272 -1.832 -7.353 1.00 0.00 C ATOM 553 CD2 TYR A 38 3.814 -1.536 -9.725 1.00 0.00 C ATOM 554 CE1 TYR A 38 5.422 -2.578 -7.652 1.00 0.00 C ATOM 555 CE2 TYR A 38 4.981 -2.256 -10.034 1.00 0.00 C ATOM 556 CZ TYR A 38 5.777 -2.788 -8.998 1.00 0.00 C ATOM 557 OH TYR A 38 6.888 -3.504 -9.300 1.00 0.00 O ATOM 0 H TYR A 38 -0.189 -1.261 -9.272 1.00 0.00 H new ATOM 0 HA TYR A 38 1.334 -2.140 -6.926 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.967 0.133 -8.845 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.504 0.168 -7.177 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.004 -1.657 -6.322 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.186 -1.157 -10.518 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.029 -2.987 -6.858 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.268 -2.402 -11.065 1.00 0.00 H new ATOM 0 HH TYR A 38 7.049 -4.169 -8.598 1.00 0.00 H new ATOM 567 N TYR A 39 -0.136 -0.695 -5.529 1.00 0.00 N ATOM 568 CA TYR A 39 -0.983 0.134 -4.669 1.00 0.00 C ATOM 569 C TYR A 39 -0.314 1.486 -4.419 1.00 0.00 C ATOM 570 O TYR A 39 0.770 1.537 -3.837 1.00 0.00 O ATOM 571 CB TYR A 39 -1.270 -0.566 -3.334 1.00 0.00 C ATOM 572 CG TYR A 39 -1.818 -1.972 -3.443 1.00 0.00 C ATOM 573 CD1 TYR A 39 -2.908 -2.244 -4.291 1.00 0.00 C ATOM 574 CD2 TYR A 39 -1.230 -3.008 -2.695 1.00 0.00 C ATOM 575 CE1 TYR A 39 -3.393 -3.561 -4.415 1.00 0.00 C ATOM 576 CE2 TYR A 39 -1.720 -4.320 -2.809 1.00 0.00 C ATOM 577 CZ TYR A 39 -2.802 -4.603 -3.671 1.00 0.00 C ATOM 578 OH TYR A 39 -3.251 -5.878 -3.818 1.00 0.00 O ATOM 0 H TYR A 39 0.316 -1.468 -5.041 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.933 0.292 -5.180 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.348 -0.598 -2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.980 0.040 -2.771 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.373 -1.443 -4.847 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.403 -2.795 -2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.217 -3.772 -5.080 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.267 -5.115 -2.235 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.737 -6.475 -3.235 1.00 0.00 H new ATOM 588 N GLN A 40 -0.943 2.571 -4.874 1.00 0.00 N ATOM 589 CA GLN A 40 -0.495 3.950 -4.655 1.00 0.00 C ATOM 590 C GLN A 40 -0.788 4.359 -3.199 1.00 0.00 C ATOM 591 O GLN A 40 -1.934 4.650 -2.861 1.00 0.00 O ATOM 592 CB GLN A 40 -1.265 4.878 -5.619 1.00 0.00 C ATOM 593 CG GLN A 40 -1.104 4.567 -7.117 1.00 0.00 C ATOM 594 CD GLN A 40 -2.390 4.907 -7.874 1.00 0.00 C ATOM 595 OE1 GLN A 40 -3.201 4.057 -8.210 1.00 0.00 O ATOM 596 NE2 GLN A 40 -2.658 6.165 -8.150 1.00 0.00 N ATOM 0 H GLN A 40 -1.802 2.515 -5.421 1.00 0.00 H new ATOM 0 HA GLN A 40 0.576 4.029 -4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.325 4.832 -5.369 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.941 5.904 -5.443 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.272 5.139 -7.526 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -0.863 3.513 -7.252 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.000 6.897 -7.882 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.523 6.408 -8.632 1.00 0.00 H new ATOM 605 N VAL A 41 0.214 4.393 -2.321 1.00 0.00 N ATOM 606 CA VAL A 41 0.068 4.834 -0.920 1.00 0.00 C ATOM 607 C VAL A 41 0.440 6.309 -0.815 1.00 0.00 C ATOM 608 O VAL A 41 1.606 6.654 -0.983 1.00 0.00 O ATOM 609 CB VAL A 41 0.928 4.012 0.057 1.00 0.00 C ATOM 610 CG1 VAL A 41 0.474 4.262 1.503 1.00 0.00 C ATOM 611 CG2 VAL A 41 0.839 2.509 -0.213 1.00 0.00 C ATOM 0 H VAL A 41 1.166 4.113 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.973 4.679 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 41 1.959 4.335 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.090 3.675 2.184 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.579 5.321 1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.570 3.968 1.613 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.463 1.973 0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.195 2.181 -0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.186 2.300 -1.225 1.00 0.00 H new ATOM 621 N ASP A 42 -0.537 7.183 -0.582 1.00 0.00 N ATOM 622 CA ASP A 42 -0.329 8.618 -0.350 1.00 0.00 C ATOM 623 C ASP A 42 -0.283 8.914 1.161 1.00 0.00 C ATOM 624 O ASP A 42 -1.063 8.356 1.941 1.00 0.00 O ATOM 625 CB ASP A 42 -1.459 9.389 -1.052 1.00 0.00 C ATOM 626 CG ASP A 42 -1.313 10.914 -0.916 1.00 0.00 C ATOM 627 OD1 ASP A 42 -0.504 11.510 -1.664 1.00 0.00 O ATOM 628 OD2 ASP A 42 -2.038 11.518 -0.089 1.00 0.00 O ATOM 0 H ASP A 42 -1.519 6.911 -0.548 1.00 0.00 H new ATOM 0 HA ASP A 42 0.627 8.938 -0.764 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.473 9.123 -2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.417 9.081 -0.633 1.00 0.00 H new ATOM 633 N PHE A 43 0.633 9.788 1.583 1.00 0.00 N ATOM 634 CA PHE A 43 0.838 10.160 2.993 1.00 0.00 C ATOM 635 C PHE A 43 0.509 11.645 3.225 1.00 0.00 C ATOM 636 O PHE A 43 0.772 12.467 2.341 1.00 0.00 O ATOM 637 CB PHE A 43 2.289 9.867 3.415 1.00 0.00 C ATOM 638 CG PHE A 43 2.836 8.556 2.890 1.00 0.00 C ATOM 639 CD1 PHE A 43 2.558 7.349 3.550 1.00 0.00 C ATOM 640 CD2 PHE A 43 3.569 8.542 1.691 1.00 0.00 C ATOM 641 CE1 PHE A 43 3.011 6.135 3.015 1.00 0.00 C ATOM 642 CE2 PHE A 43 4.029 7.332 1.153 1.00 0.00 C ATOM 643 CZ PHE A 43 3.754 6.129 1.820 1.00 0.00 C ATOM 0 H PHE A 43 1.268 10.269 0.945 1.00 0.00 H new ATOM 0 HA PHE A 43 0.162 9.561 3.604 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.928 10.679 3.068 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.345 9.861 4.504 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.994 7.355 4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.779 9.470 1.180 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.790 5.206 3.519 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.591 7.326 0.231 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.114 5.195 1.415 1.00 0.00 H new ATOM 653 N PRO A 44 -0.019 12.034 4.402 1.00 0.00 N ATOM 654 CA PRO A 44 -0.296 13.436 4.712 1.00 0.00 C ATOM 655 C PRO A 44 0.994 14.263 4.888 1.00 0.00 C ATOM 656 O PRO A 44 2.076 13.728 5.143 1.00 0.00 O ATOM 657 CB PRO A 44 -1.148 13.399 5.986 1.00 0.00 C ATOM 658 CG PRO A 44 -0.700 12.113 6.679 1.00 0.00 C ATOM 659 CD PRO A 44 -0.406 11.173 5.511 1.00 0.00 C ATOM 0 HA PRO A 44 -0.819 13.933 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.972 14.274 6.612 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.213 13.381 5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.183 12.275 7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.477 11.715 7.331 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.392 10.474 5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.283 10.577 5.257 1.00 0.00 H new ATOM 667 N GLY A 45 0.872 15.589 4.762 1.00 0.00 N ATOM 668 CA GLY A 45 1.968 16.564 4.889 1.00 0.00 C ATOM 669 C GLY A 45 2.803 16.793 3.617 1.00 0.00 C ATOM 670 O GLY A 45 3.540 17.779 3.537 1.00 0.00 O ATOM 0 H GLY A 45 -0.025 16.032 4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.547 17.519 5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.635 16.233 5.685 1.00 0.00 H new ATOM 674 N SER A 46 2.689 15.916 2.614 1.00 0.00 N ATOM 675 CA SER A 46 3.392 15.971 1.319 1.00 0.00 C ATOM 676 C SER A 46 2.620 15.227 0.213 1.00 0.00 C ATOM 677 O SER A 46 1.535 14.689 0.444 1.00 0.00 O ATOM 678 CB SER A 46 4.829 15.432 1.475 1.00 0.00 C ATOM 679 OG SER A 46 4.870 14.199 2.179 1.00 0.00 O ATOM 0 H SER A 46 2.073 15.106 2.683 1.00 0.00 H new ATOM 0 HA SER A 46 3.448 17.014 1.006 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.274 15.299 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.436 16.169 2.002 1.00 0.00 H new ATOM 0 HG SER A 46 5.799 13.895 2.252 1.00 0.00 H new ATOM 685 N ARG A 47 3.163 15.217 -1.015 1.00 0.00 N ATOM 686 CA ARG A 47 2.647 14.484 -2.195 1.00 0.00 C ATOM 687 C ARG A 47 3.398 13.170 -2.461 1.00 0.00 C ATOM 688 O ARG A 47 3.198 12.551 -3.506 1.00 0.00 O ATOM 689 CB ARG A 47 2.670 15.414 -3.423 1.00 0.00 C ATOM 690 CG ARG A 47 1.655 16.567 -3.325 1.00 0.00 C ATOM 691 CD ARG A 47 0.353 16.243 -4.069 1.00 0.00 C ATOM 692 NE ARG A 47 -0.640 17.323 -3.902 1.00 0.00 N ATOM 693 CZ ARG A 47 -1.883 17.340 -4.348 1.00 0.00 C ATOM 694 NH1 ARG A 47 -2.384 16.355 -5.041 1.00 0.00 N ATOM 695 NH2 ARG A 47 -2.657 18.358 -4.105 1.00 0.00 N ATOM 0 H ARG A 47 4.012 15.741 -1.228 1.00 0.00 H new ATOM 0 HA ARG A 47 1.619 14.190 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.672 15.828 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.461 14.829 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 47 1.434 16.769 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.094 17.475 -3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.563 16.099 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.059 15.306 -3.695 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.332 18.147 -3.385 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.811 15.538 -5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.348 16.401 -5.370 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.305 19.150 -3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.616 18.364 -4.453 1.00 0.00 H new ATOM 709 N SER A 48 4.278 12.751 -1.544 1.00 0.00 N ATOM 710 CA SER A 48 5.014 11.481 -1.622 1.00 0.00 C ATOM 711 C SER A 48 4.043 10.315 -1.807 1.00 0.00 C ATOM 712 O SER A 48 3.071 10.183 -1.056 1.00 0.00 O ATOM 713 CB SER A 48 5.837 11.245 -0.347 1.00 0.00 C ATOM 714 OG SER A 48 7.156 11.737 -0.511 1.00 0.00 O ATOM 0 H SER A 48 4.504 13.294 -0.711 1.00 0.00 H new ATOM 0 HA SER A 48 5.687 11.540 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.360 11.741 0.498 1.00 0.00 H new ATOM 0 HB3 SER A 48 5.866 10.180 -0.117 1.00 0.00 H new ATOM 0 HG SER A 48 7.668 11.581 0.310 1.00 0.00 H new ATOM 720 N LYS A 49 4.312 9.470 -2.807 1.00 0.00 N ATOM 721 CA LYS A 49 3.557 8.241 -3.075 1.00 0.00 C ATOM 722 C LYS A 49 4.510 7.056 -3.078 1.00 0.00 C ATOM 723 O LYS A 49 5.620 7.152 -3.606 1.00 0.00 O ATOM 724 CB LYS A 49 2.740 8.341 -4.384 1.00 0.00 C ATOM 725 CG LYS A 49 1.768 9.537 -4.349 1.00 0.00 C ATOM 726 CD LYS A 49 0.415 9.325 -5.043 1.00 0.00 C ATOM 727 CE LYS A 49 0.501 9.396 -6.574 1.00 0.00 C ATOM 728 NZ LYS A 49 -0.756 9.945 -7.157 1.00 0.00 N ATOM 0 H LYS A 49 5.075 9.624 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 49 2.825 8.094 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.418 8.446 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.179 7.419 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.583 9.799 -3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.260 10.393 -4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.014 8.354 -4.753 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.289 10.079 -4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.344 10.022 -6.865 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.688 8.401 -6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.671 9.982 -8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.556 9.333 -6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.920 10.904 -6.789 1.00 0.00 H new ATOM 742 N ALA A 50 4.064 5.935 -2.521 1.00 0.00 N ATOM 743 CA ALA A 50 4.806 4.678 -2.496 1.00 0.00 C ATOM 744 C ALA A 50 4.015 3.606 -3.247 1.00 0.00 C ATOM 745 O ALA A 50 2.813 3.470 -3.035 1.00 0.00 O ATOM 746 CB ALA A 50 5.082 4.275 -1.049 1.00 0.00 C ATOM 0 H ALA A 50 3.155 5.873 -2.063 1.00 0.00 H new ATOM 0 HA ALA A 50 5.767 4.796 -2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.636 3.336 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.670 5.052 -0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.137 4.148 -0.520 1.00 0.00 H new ATOM 752 N TYR A 51 4.672 2.875 -4.145 1.00 0.00 N ATOM 753 CA TYR A 51 4.051 1.869 -5.011 1.00 0.00 C ATOM 754 C TYR A 51 4.316 0.464 -4.456 1.00 0.00 C ATOM 755 O TYR A 51 5.411 -0.080 -4.606 1.00 0.00 O ATOM 756 CB TYR A 51 4.586 2.040 -6.449 1.00 0.00 C ATOM 757 CG TYR A 51 3.807 2.998 -7.340 1.00 0.00 C ATOM 758 CD1 TYR A 51 3.407 4.265 -6.870 1.00 0.00 C ATOM 759 CD2 TYR A 51 3.500 2.622 -8.664 1.00 0.00 C ATOM 760 CE1 TYR A 51 2.690 5.143 -7.705 1.00 0.00 C ATOM 761 CE2 TYR A 51 2.768 3.488 -9.498 1.00 0.00 C ATOM 762 CZ TYR A 51 2.360 4.752 -9.023 1.00 0.00 C ATOM 763 OH TYR A 51 1.667 5.589 -9.843 1.00 0.00 O ATOM 0 H TYR A 51 5.677 2.966 -4.296 1.00 0.00 H new ATOM 0 HA TYR A 51 2.970 2.005 -5.035 1.00 0.00 H new ATOM 0 HB2 TYR A 51 5.618 2.385 -6.393 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.603 1.061 -6.928 1.00 0.00 H new ATOM 0 HD1 TYR A 51 3.652 4.565 -5.862 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.828 1.664 -9.040 1.00 0.00 H new ATOM 0 HE1 TYR A 51 2.392 6.114 -7.339 1.00 0.00 H new ATOM 0 HE2 TYR A 51 2.518 3.184 -10.504 1.00 0.00 H new ATOM 0 HH TYR A 51 1.530 5.156 -10.712 1.00 0.00 H new ATOM 773 N VAL A 52 3.324 -0.119 -3.775 1.00 0.00 N ATOM 774 CA VAL A 52 3.444 -1.440 -3.124 1.00 0.00 C ATOM 775 C VAL A 52 3.067 -2.567 -4.098 1.00 0.00 C ATOM 776 O VAL A 52 1.975 -2.512 -4.666 1.00 0.00 O ATOM 777 CB VAL A 52 2.557 -1.522 -1.873 1.00 0.00 C ATOM 778 CG1 VAL A 52 2.586 -2.920 -1.243 1.00 0.00 C ATOM 779 CG2 VAL A 52 2.979 -0.470 -0.833 1.00 0.00 C ATOM 0 H VAL A 52 2.407 0.310 -3.656 1.00 0.00 H new ATOM 0 HA VAL A 52 4.485 -1.563 -2.825 1.00 0.00 H new ATOM 0 HB VAL A 52 1.535 -1.317 -2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.946 -2.935 -0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.226 -3.652 -1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.607 -3.168 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.337 -0.547 0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.015 -0.643 -0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.885 0.526 -1.265 1.00 0.00 H new ATOM 789 N PRO A 53 3.920 -3.591 -4.300 1.00 0.00 N ATOM 790 CA PRO A 53 3.642 -4.699 -5.216 1.00 0.00 C ATOM 791 C PRO A 53 2.446 -5.536 -4.750 1.00 0.00 C ATOM 792 O PRO A 53 2.430 -6.025 -3.621 1.00 0.00 O ATOM 793 CB PRO A 53 4.927 -5.536 -5.254 1.00 0.00 C ATOM 794 CG PRO A 53 5.603 -5.230 -3.918 1.00 0.00 C ATOM 795 CD PRO A 53 5.213 -3.781 -3.656 1.00 0.00 C ATOM 0 HA PRO A 53 3.372 -4.332 -6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.709 -6.599 -5.357 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.561 -5.257 -6.096 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.250 -5.892 -3.127 1.00 0.00 H new ATOM 0 HG3 PRO A 53 6.685 -5.352 -3.976 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.149 -3.581 -2.586 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.957 -3.097 -4.064 1.00 0.00 H new ATOM 803 N VAL A 54 1.465 -5.756 -5.630 1.00 0.00 N ATOM 804 CA VAL A 54 0.297 -6.614 -5.335 1.00 0.00 C ATOM 805 C VAL A 54 0.655 -8.086 -5.084 1.00 0.00 C ATOM 806 O VAL A 54 -0.096 -8.802 -4.423 1.00 0.00 O ATOM 807 CB VAL A 54 -0.768 -6.543 -6.445 1.00 0.00 C ATOM 808 CG1 VAL A 54 -1.278 -5.112 -6.648 1.00 0.00 C ATOM 809 CG2 VAL A 54 -0.268 -7.082 -7.792 1.00 0.00 C ATOM 0 H VAL A 54 1.451 -5.350 -6.565 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.108 -6.207 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.582 -7.181 -6.101 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.028 -5.102 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.723 -4.749 -5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.446 -4.466 -6.928 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.064 -7.005 -8.533 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.592 -6.498 -8.121 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.024 -8.126 -7.680 1.00 0.00 H new ATOM 819 N GLU A 55 1.796 -8.549 -5.607 1.00 0.00 N ATOM 820 CA GLU A 55 2.256 -9.940 -5.488 1.00 0.00 C ATOM 821 C GLU A 55 2.749 -10.270 -4.074 1.00 0.00 C ATOM 822 O GLU A 55 2.375 -11.297 -3.504 1.00 0.00 O ATOM 823 CB GLU A 55 3.376 -10.227 -6.502 1.00 0.00 C ATOM 824 CG GLU A 55 2.961 -9.905 -7.944 1.00 0.00 C ATOM 825 CD GLU A 55 3.698 -10.804 -8.956 1.00 0.00 C ATOM 826 OE1 GLU A 55 3.316 -11.991 -9.105 1.00 0.00 O ATOM 827 OE2 GLU A 55 4.655 -10.332 -9.619 1.00 0.00 O ATOM 0 H GLU A 55 2.438 -7.958 -6.135 1.00 0.00 H new ATOM 0 HA GLU A 55 1.396 -10.575 -5.700 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.257 -9.640 -6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.661 -11.277 -6.435 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.885 -10.039 -8.053 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.176 -8.859 -8.161 1.00 0.00 H new ATOM 834 N ALA A 56 3.571 -9.384 -3.505 1.00 0.00 N ATOM 835 CA ALA A 56 4.120 -9.503 -2.158 1.00 0.00 C ATOM 836 C ALA A 56 4.041 -8.156 -1.405 1.00 0.00 C ATOM 837 O ALA A 56 5.071 -7.537 -1.120 1.00 0.00 O ATOM 838 CB ALA A 56 5.548 -10.053 -2.282 1.00 0.00 C ATOM 0 H ALA A 56 3.880 -8.540 -3.986 1.00 0.00 H new ATOM 0 HA ALA A 56 3.534 -10.197 -1.556 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.987 -10.154 -1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.521 -11.029 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.151 -9.368 -2.877 1.00 0.00 H new ATOM 844 N PRO A 57 2.833 -7.704 -1.018 1.00 0.00 N ATOM 845 CA PRO A 57 2.663 -6.408 -0.369 1.00 0.00 C ATOM 846 C PRO A 57 3.233 -6.408 1.055 1.00 0.00 C ATOM 847 O PRO A 57 3.758 -5.400 1.514 1.00 0.00 O ATOM 848 CB PRO A 57 1.157 -6.135 -0.416 1.00 0.00 C ATOM 849 CG PRO A 57 0.531 -7.528 -0.434 1.00 0.00 C ATOM 850 CD PRO A 57 1.540 -8.334 -1.251 1.00 0.00 C ATOM 0 HA PRO A 57 3.216 -5.616 -0.874 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.828 -5.560 0.450 1.00 0.00 H new ATOM 0 HB3 PRO A 57 0.882 -5.562 -1.302 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.409 -7.931 0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.455 -7.524 -0.898 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.552 -9.378 -0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 57 1.284 -8.322 -2.310 1.00 0.00 H new ATOM 858 N HIS A 58 3.210 -7.558 1.738 1.00 0.00 N ATOM 859 CA HIS A 58 3.810 -7.744 3.066 1.00 0.00 C ATOM 860 C HIS A 58 5.349 -7.789 3.044 1.00 0.00 C ATOM 861 O HIS A 58 5.968 -7.441 4.049 1.00 0.00 O ATOM 862 CB HIS A 58 3.205 -8.997 3.723 1.00 0.00 C ATOM 863 CG HIS A 58 3.525 -10.282 2.994 1.00 0.00 C ATOM 864 ND1 HIS A 58 2.731 -10.905 2.044 1.00 0.00 N ATOM 865 CD2 HIS A 58 4.673 -11.010 3.138 1.00 0.00 C ATOM 866 CE1 HIS A 58 3.407 -11.984 1.597 1.00 0.00 C ATOM 867 NE2 HIS A 58 4.586 -12.069 2.250 1.00 0.00 N ATOM 0 H HIS A 58 2.766 -8.402 1.377 1.00 0.00 H new ATOM 0 HA HIS A 58 3.568 -6.867 3.667 1.00 0.00 H new ATOM 0 HB2 HIS A 58 3.570 -9.071 4.748 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.123 -8.881 3.777 1.00 0.00 H new ATOM 0 HD2 HIS A 58 5.489 -10.800 3.813 1.00 0.00 H new ATOM 0 HE1 HIS A 58 3.060 -12.670 0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.293 -12.791 2.112 1.00 0.00 H new ATOM 876 N SER A 59 5.987 -8.159 1.923 1.00 0.00 N ATOM 877 CA SER A 59 7.460 -8.248 1.803 1.00 0.00 C ATOM 878 C SER A 59 8.170 -6.906 2.013 1.00 0.00 C ATOM 879 O SER A 59 9.249 -6.870 2.608 1.00 0.00 O ATOM 880 CB SER A 59 7.887 -8.821 0.445 1.00 0.00 C ATOM 881 OG SER A 59 7.797 -10.236 0.469 1.00 0.00 O ATOM 0 H SER A 59 5.496 -8.408 1.064 1.00 0.00 H new ATOM 0 HA SER A 59 7.764 -8.923 2.603 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.251 -8.421 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.908 -8.517 0.217 1.00 0.00 H new ATOM 0 HG SER A 59 8.069 -10.596 -0.401 1.00 0.00 H new ATOM 887 N VAL A 60 7.566 -5.796 1.570 1.00 0.00 N ATOM 888 CA VAL A 60 8.094 -4.430 1.793 1.00 0.00 C ATOM 889 C VAL A 60 7.886 -3.935 3.237 1.00 0.00 C ATOM 890 O VAL A 60 8.440 -2.906 3.624 1.00 0.00 O ATOM 891 CB VAL A 60 7.485 -3.410 0.803 1.00 0.00 C ATOM 892 CG1 VAL A 60 7.592 -3.884 -0.654 1.00 0.00 C ATOM 893 CG2 VAL A 60 6.027 -3.063 1.130 1.00 0.00 C ATOM 0 H VAL A 60 6.693 -5.813 1.043 1.00 0.00 H new ATOM 0 HA VAL A 60 9.167 -4.501 1.615 1.00 0.00 H new ATOM 0 HB VAL A 60 8.080 -2.504 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 60 7.152 -3.136 -1.313 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.641 -4.025 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 60 7.060 -4.828 -0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 60 5.652 -2.343 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 60 5.420 -3.968 1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 60 5.971 -2.631 2.129 1.00 0.00 H new ATOM 903 N GLY A 61 7.077 -4.648 4.034 1.00 0.00 N ATOM 904 CA GLY A 61 6.666 -4.291 5.396 1.00 0.00 C ATOM 905 C GLY A 61 5.304 -3.584 5.504 1.00 0.00 C ATOM 906 O GLY A 61 4.922 -3.186 6.606 1.00 0.00 O ATOM 0 H GLY A 61 6.672 -5.533 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 61 6.635 -5.199 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 61 7.428 -3.645 5.831 1.00 0.00 H new ATOM 910 N LEU A 62 4.559 -3.419 4.399 1.00 0.00 N ATOM 911 CA LEU A 62 3.203 -2.852 4.406 1.00 0.00 C ATOM 912 C LEU A 62 2.193 -3.859 4.988 1.00 0.00 C ATOM 913 O LEU A 62 2.051 -4.977 4.485 1.00 0.00 O ATOM 914 CB LEU A 62 2.776 -2.424 2.987 1.00 0.00 C ATOM 915 CG LEU A 62 1.438 -1.642 3.003 1.00 0.00 C ATOM 916 CD1 LEU A 62 1.649 -0.147 3.229 1.00 0.00 C ATOM 917 CD2 LEU A 62 0.637 -1.835 1.722 1.00 0.00 C ATOM 0 H LEU A 62 4.885 -3.678 3.468 1.00 0.00 H new ATOM 0 HA LEU A 62 3.215 -1.967 5.042 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.555 -1.803 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.674 -3.307 2.356 1.00 0.00 H new ATOM 0 HG LEU A 62 0.873 -2.055 3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.684 0.360 3.233 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.145 0.010 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.269 0.258 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.291 -1.267 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.221 -1.484 0.871 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.407 -2.893 1.593 1.00 0.00 H new ATOM 929 N ARG A 63 1.464 -3.446 6.027 1.00 0.00 N ATOM 930 CA ARG A 63 0.376 -4.211 6.667 1.00 0.00 C ATOM 931 C ARG A 63 -0.728 -3.287 7.193 1.00 0.00 C ATOM 932 O ARG A 63 -0.501 -2.087 7.365 1.00 0.00 O ATOM 933 CB ARG A 63 0.962 -5.123 7.760 1.00 0.00 C ATOM 934 CG ARG A 63 1.731 -4.359 8.850 1.00 0.00 C ATOM 935 CD ARG A 63 2.481 -5.297 9.800 1.00 0.00 C ATOM 936 NE ARG A 63 1.576 -6.178 10.564 1.00 0.00 N ATOM 937 CZ ARG A 63 0.814 -5.861 11.596 1.00 0.00 C ATOM 938 NH1 ARG A 63 0.775 -4.655 12.090 1.00 0.00 N ATOM 939 NH2 ARG A 63 0.066 -6.764 12.159 1.00 0.00 N ATOM 0 H ARG A 63 1.615 -2.538 6.466 1.00 0.00 H new ATOM 0 HA ARG A 63 -0.102 -4.847 5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 63 0.152 -5.686 8.225 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.630 -5.849 7.296 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.441 -3.678 8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.033 -3.748 9.423 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.177 -5.908 9.226 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.076 -4.704 10.495 1.00 0.00 H new ATOM 0 HE ARG A 63 1.534 -7.150 10.258 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.346 -3.917 11.679 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.174 -4.450 12.888 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.066 -7.720 11.804 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.521 -6.516 12.955 1.00 0.00 H new ATOM 953 N LYS A 64 -1.922 -3.833 7.457 1.00 0.00 N ATOM 954 CA LYS A 64 -3.049 -3.088 8.055 1.00 0.00 C ATOM 955 C LYS A 64 -2.694 -2.592 9.462 1.00 0.00 C ATOM 956 O LYS A 64 -2.144 -3.345 10.270 1.00 0.00 O ATOM 957 CB LYS A 64 -4.337 -3.942 8.070 1.00 0.00 C ATOM 958 CG LYS A 64 -5.365 -3.377 7.079 1.00 0.00 C ATOM 959 CD LYS A 64 -6.698 -4.143 7.039 1.00 0.00 C ATOM 960 CE LYS A 64 -6.829 -5.008 5.774 1.00 0.00 C ATOM 961 NZ LYS A 64 -8.238 -5.067 5.309 1.00 0.00 N ATOM 0 H LYS A 64 -2.140 -4.810 7.262 1.00 0.00 H new ATOM 0 HA LYS A 64 -3.241 -2.214 7.432 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.100 -4.974 7.810 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -4.760 -3.956 9.074 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.565 -2.337 7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.928 -3.380 6.080 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.778 -4.778 7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.525 -3.434 7.080 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -6.199 -4.600 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.469 -6.016 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.334 -5.809 4.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.860 -5.284 6.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -8.507 -4.149 4.901 1.00 0.00 H new ATOM 975 N ALA A 65 -2.983 -1.322 9.739 1.00 0.00 N ATOM 976 CA ALA A 65 -2.801 -0.707 11.053 1.00 0.00 C ATOM 977 C ALA A 65 -3.919 -1.161 12.016 1.00 0.00 C ATOM 978 O ALA A 65 -4.818 -1.916 11.629 1.00 0.00 O ATOM 979 CB ALA A 65 -2.772 0.820 10.882 1.00 0.00 C ATOM 0 H ALA A 65 -3.358 -0.678 9.042 1.00 0.00 H new ATOM 0 HA ALA A 65 -1.856 -1.025 11.493 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.637 1.293 11.855 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.947 1.097 10.226 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -3.712 1.155 10.444 1.00 0.00 H new