USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 461 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 36 HIS :FLIP no HD1:sc= -0.336 F(o=-1.2,f=-0.68) USER MOD Set 1.2: A 47 THR OG1 : rot 160:sc= -0.206 USER MOD Set 1.3: A 54 GLN :FLIP amide:sc= -0.14 X(o=-0.69,f=-0.68) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -56:sc= -0.0641 USER MOD Single : A 26 SER OG : rot 9:sc= 0.461! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 165:sc=-0.00779 (180deg=-0.0463) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 MET CE :methyl -132:sc= 0 (180deg=-0.0364) USER MOD Single : A 48 ASN : amide:sc= 0.0768 K(o=0.077,f=-7!) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.555 USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -6.239 10.032 -0.935 1.00 0.00 N ATOM 67 CA ARG A 8 -4.802 10.064 -1.175 1.00 0.00 C ATOM 68 C ARG A 8 -4.361 8.857 -1.998 1.00 0.00 C ATOM 69 O ARG A 8 -4.867 7.750 -1.813 1.00 0.00 O ATOM 70 CB ARG A 8 -4.042 10.095 0.152 1.00 0.00 C ATOM 71 CG ARG A 8 -2.543 9.891 0.000 1.00 0.00 C ATOM 72 CD ARG A 8 -1.900 9.483 1.317 1.00 0.00 C ATOM 73 NE ARG A 8 -1.572 10.638 2.147 1.00 0.00 N ATOM 74 CZ ARG A 8 -2.439 11.226 2.964 1.00 0.00 C ATOM 75 NH1 ARG A 8 -3.680 10.769 3.060 1.00 0.00 N ATOM 76 NH2 ARG A 8 -2.065 12.273 3.688 1.00 0.00 N ATOM 0 HA ARG A 8 -4.573 10.969 -1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.222 11.052 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.441 9.321 0.808 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.353 9.125 -0.752 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.084 10.812 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.577 8.825 1.862 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.994 8.912 1.116 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.625 11.014 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.971 9.964 2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.343 11.223 3.688 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.111 12.627 3.618 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.731 12.724 4.315 1.00 0.00 H new ATOM 90 N ARG A 9 -3.417 9.079 -2.906 1.00 0.00 N ATOM 91 CA ARG A 9 -2.909 8.010 -3.758 1.00 0.00 C ATOM 92 C ARG A 9 -1.474 7.652 -3.385 1.00 0.00 C ATOM 93 O ARG A 9 -0.627 8.531 -3.217 1.00 0.00 O ATOM 94 CB ARG A 9 -2.977 8.425 -5.229 1.00 0.00 C ATOM 95 CG ARG A 9 -4.326 8.155 -5.876 1.00 0.00 C ATOM 96 CD ARG A 9 -4.184 7.890 -7.367 1.00 0.00 C ATOM 97 NE ARG A 9 -3.833 9.099 -8.107 1.00 0.00 N ATOM 98 CZ ARG A 9 -4.709 10.043 -8.432 1.00 0.00 C ATOM 99 NH1 ARG A 9 -5.982 9.918 -8.083 1.00 0.00 N ATOM 100 NH2 ARG A 9 -4.313 11.114 -9.107 1.00 0.00 N ATOM 0 H ARG A 9 -2.988 9.990 -3.071 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.535 7.131 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.752 9.488 -5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.204 7.893 -5.784 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.796 7.297 -5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.984 9.009 -5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.419 7.131 -7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.120 7.487 -7.754 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.861 9.226 -8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.290 9.096 -7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.653 10.644 -8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.335 11.214 -9.377 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.987 11.838 -9.356 1.00 0.00 H new ATOM 114 N VAL A 10 -1.206 6.357 -3.256 1.00 0.00 N ATOM 115 CA VAL A 10 0.127 5.883 -2.904 1.00 0.00 C ATOM 116 C VAL A 10 0.546 4.714 -3.789 1.00 0.00 C ATOM 117 O VAL A 10 -0.268 4.155 -4.524 1.00 0.00 O ATOM 118 CB VAL A 10 0.195 5.446 -1.429 1.00 0.00 C ATOM 119 CG1 VAL A 10 -0.195 6.596 -0.513 1.00 0.00 C ATOM 120 CG2 VAL A 10 -0.696 4.237 -1.189 1.00 0.00 C ATOM 0 H VAL A 10 -1.895 5.617 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 10 0.811 6.717 -3.060 1.00 0.00 H new ATOM 0 HB VAL A 10 1.222 5.162 -1.200 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.141 6.269 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.489 7.431 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.212 6.914 -0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.635 3.942 -0.141 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.727 4.490 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.365 3.411 -1.818 1.00 0.00 H new ATOM 130 N ARG A 11 1.821 4.348 -3.711 1.00 0.00 N ATOM 131 CA ARG A 11 2.349 3.245 -4.506 1.00 0.00 C ATOM 132 C ARG A 11 3.288 2.376 -3.673 1.00 0.00 C ATOM 133 O ARG A 11 3.983 2.870 -2.786 1.00 0.00 O ATOM 134 CB ARG A 11 3.088 3.781 -5.734 1.00 0.00 C ATOM 135 CG ARG A 11 3.673 2.691 -6.617 1.00 0.00 C ATOM 136 CD ARG A 11 4.922 3.169 -7.339 1.00 0.00 C ATOM 137 NE ARG A 11 4.673 4.376 -8.123 1.00 0.00 N ATOM 138 CZ ARG A 11 5.611 5.006 -8.822 1.00 0.00 C ATOM 139 NH1 ARG A 11 6.854 4.545 -8.835 1.00 0.00 N ATOM 140 NH2 ARG A 11 5.306 6.099 -9.510 1.00 0.00 N ATOM 0 H ARG A 11 2.507 4.799 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 11 1.510 2.632 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.401 4.386 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.891 4.440 -5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.914 1.819 -6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.928 2.374 -7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.709 3.366 -6.611 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.286 2.379 -7.996 1.00 0.00 H new ATOM 0 HE ARG A 11 3.727 4.756 -8.135 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.092 3.705 -8.308 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.572 5.030 -9.372 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.351 6.456 -9.503 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.027 6.582 -10.046 1.00 0.00 H new ATOM 154 N ALA A 12 3.301 1.080 -3.966 1.00 0.00 N ATOM 155 CA ALA A 12 4.154 0.143 -3.246 1.00 0.00 C ATOM 156 C ALA A 12 5.575 0.158 -3.800 1.00 0.00 C ATOM 157 O ALA A 12 5.845 -0.415 -4.856 1.00 0.00 O ATOM 158 CB ALA A 12 3.573 -1.261 -3.317 1.00 0.00 C ATOM 0 H ALA A 12 2.730 0.655 -4.697 1.00 0.00 H new ATOM 0 HA ALA A 12 4.195 0.455 -2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.220 -1.950 -2.775 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.580 -1.267 -2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.502 -1.573 -4.359 1.00 0.00 H new ATOM 164 N ILE A 13 6.478 0.815 -3.081 1.00 0.00 N ATOM 165 CA ILE A 13 7.871 0.904 -3.501 1.00 0.00 C ATOM 166 C ILE A 13 8.558 -0.455 -3.416 1.00 0.00 C ATOM 167 O ILE A 13 9.596 -0.679 -4.040 1.00 0.00 O ATOM 168 CB ILE A 13 8.654 1.917 -2.646 1.00 0.00 C ATOM 169 CG1 ILE A 13 8.688 1.465 -1.184 1.00 0.00 C ATOM 170 CG2 ILE A 13 8.034 3.301 -2.763 1.00 0.00 C ATOM 171 CD1 ILE A 13 9.656 2.253 -0.330 1.00 0.00 C ATOM 0 H ILE A 13 6.270 1.294 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 13 7.867 1.243 -4.537 1.00 0.00 H new ATOM 0 HB ILE A 13 9.678 1.967 -3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.687 1.554 -0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.958 0.410 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.599 4.006 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.057 3.623 -3.804 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.001 3.268 -2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.627 1.878 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.665 2.144 -0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.375 3.306 -0.339 1.00 0.00 H new ATOM 183 N LEU A 14 7.972 -1.361 -2.641 1.00 0.00 N ATOM 184 CA LEU A 14 8.526 -2.700 -2.475 1.00 0.00 C ATOM 185 C LEU A 14 7.419 -3.721 -2.233 1.00 0.00 C ATOM 186 O LEU A 14 6.356 -3.406 -1.697 1.00 0.00 O ATOM 187 CB LEU A 14 9.519 -2.722 -1.311 1.00 0.00 C ATOM 188 CG LEU A 14 10.808 -1.924 -1.514 1.00 0.00 C ATOM 189 CD1 LEU A 14 11.437 -1.577 -0.174 1.00 0.00 C ATOM 190 CD2 LEU A 14 11.787 -2.704 -2.379 1.00 0.00 C ATOM 0 H LEU A 14 7.113 -1.193 -2.117 1.00 0.00 H new ATOM 0 HA LEU A 14 9.047 -2.967 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.015 -2.341 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.786 -3.759 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 14 10.561 -0.995 -2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.353 -1.009 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.739 -0.978 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.671 -2.494 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.698 -2.121 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.029 -3.649 -1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.336 -2.901 -3.352 1.00 0.00 H new ATOM 202 N PRO A 15 7.673 -4.975 -2.634 1.00 0.00 N ATOM 203 CA PRO A 15 6.711 -6.069 -2.468 1.00 0.00 C ATOM 204 C PRO A 15 6.533 -6.468 -1.008 1.00 0.00 C ATOM 205 O PRO A 15 7.499 -6.526 -0.247 1.00 0.00 O ATOM 206 CB PRO A 15 7.339 -7.217 -3.264 1.00 0.00 C ATOM 207 CG PRO A 15 8.799 -6.922 -3.266 1.00 0.00 C ATOM 208 CD PRO A 15 8.918 -5.423 -3.280 1.00 0.00 C ATOM 0 HA PRO A 15 5.714 -5.790 -2.809 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.131 -8.181 -2.800 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.942 -7.259 -4.278 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.284 -7.344 -2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.285 -7.360 -4.138 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.798 -5.085 -2.733 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.005 -5.036 -4.295 1.00 0.00 H new ATOM 216 N TYR A 16 5.292 -6.743 -0.622 1.00 0.00 N ATOM 217 CA TYR A 16 4.987 -7.135 0.749 1.00 0.00 C ATOM 218 C TYR A 16 4.405 -8.545 0.796 1.00 0.00 C ATOM 219 O TYR A 16 3.967 -9.084 -0.221 1.00 0.00 O ATOM 220 CB TYR A 16 4.006 -6.145 1.379 1.00 0.00 C ATOM 221 CG TYR A 16 3.621 -6.494 2.799 1.00 0.00 C ATOM 222 CD1 TYR A 16 4.558 -6.452 3.824 1.00 0.00 C ATOM 223 CD2 TYR A 16 2.320 -6.867 3.115 1.00 0.00 C ATOM 224 CE1 TYR A 16 4.211 -6.771 5.123 1.00 0.00 C ATOM 225 CE2 TYR A 16 1.964 -7.186 4.411 1.00 0.00 C ATOM 226 CZ TYR A 16 2.913 -7.137 5.411 1.00 0.00 C ATOM 227 OH TYR A 16 2.562 -7.455 6.703 1.00 0.00 O ATOM 0 H TYR A 16 4.481 -6.702 -1.239 1.00 0.00 H new ATOM 0 HA TYR A 16 5.917 -7.126 1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.449 -5.149 1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.105 -6.101 0.768 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.575 -6.165 3.602 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.575 -6.908 2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.952 -6.734 5.908 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.948 -7.472 4.640 1.00 0.00 H new ATOM 0 HH TYR A 16 1.611 -7.690 6.735 1.00 0.00 H new ATOM 237 N THR A 17 4.403 -9.138 1.986 1.00 0.00 N ATOM 238 CA THR A 17 3.876 -10.485 2.168 1.00 0.00 C ATOM 239 C THR A 17 2.710 -10.491 3.149 1.00 0.00 C ATOM 240 O THR A 17 2.894 -10.699 4.349 1.00 0.00 O ATOM 241 CB THR A 17 4.964 -11.450 2.676 1.00 0.00 C ATOM 242 OG1 THR A 17 6.077 -11.452 1.774 1.00 0.00 O ATOM 243 CG2 THR A 17 4.414 -12.861 2.813 1.00 0.00 C ATOM 0 H THR A 17 4.761 -8.706 2.838 1.00 0.00 H new ATOM 0 HA THR A 17 3.528 -10.823 1.192 1.00 0.00 H new ATOM 0 HB THR A 17 5.293 -11.108 3.657 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.765 -12.066 2.105 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.200 -13.525 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.586 -12.861 3.522 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.061 -13.210 1.842 1.00 0.00 H new ATOM 251 N LYS A 18 1.507 -10.261 2.633 1.00 0.00 N ATOM 252 CA LYS A 18 0.309 -10.242 3.463 1.00 0.00 C ATOM 253 C LYS A 18 0.394 -11.292 4.566 1.00 0.00 C ATOM 254 O LYS A 18 1.050 -12.322 4.408 1.00 0.00 O ATOM 255 CB LYS A 18 -0.935 -10.488 2.605 1.00 0.00 C ATOM 256 CG LYS A 18 -1.064 -11.921 2.117 1.00 0.00 C ATOM 257 CD LYS A 18 -2.483 -12.233 1.675 1.00 0.00 C ATOM 258 CE LYS A 18 -3.368 -12.599 2.856 1.00 0.00 C ATOM 259 NZ LYS A 18 -4.750 -12.951 2.427 1.00 0.00 N ATOM 0 H LYS A 18 1.336 -10.085 1.643 1.00 0.00 H new ATOM 0 HA LYS A 18 0.235 -9.258 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.822 -10.229 3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.910 -9.821 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.378 -12.087 1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.771 -12.605 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.902 -11.369 1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.470 -13.056 0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.929 -13.441 3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.407 -11.762 3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.321 -13.194 3.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.179 -12.139 1.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.716 -13.766 1.781 1.00 0.00 H new ATOM 273 N VAL A 19 -0.275 -11.026 5.683 1.00 0.00 N ATOM 274 CA VAL A 19 -0.277 -11.949 6.812 1.00 0.00 C ATOM 275 C VAL A 19 -1.266 -13.087 6.589 1.00 0.00 C ATOM 276 O VAL A 19 -2.378 -12.889 6.097 1.00 0.00 O ATOM 277 CB VAL A 19 -0.629 -11.227 8.126 1.00 0.00 C ATOM 278 CG1 VAL A 19 -0.711 -12.221 9.275 1.00 0.00 C ATOM 279 CG2 VAL A 19 0.390 -10.138 8.425 1.00 0.00 C ATOM 0 H VAL A 19 -0.823 -10.178 5.831 1.00 0.00 H new ATOM 0 HA VAL A 19 0.731 -12.357 6.889 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.606 -10.757 8.012 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.961 -11.693 10.196 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.481 -12.962 9.061 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.250 -12.721 9.393 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.126 -9.638 9.357 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.381 -10.583 8.520 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.395 -9.411 7.612 1.00 0.00 H new ATOM 289 N PRO A 20 -0.855 -14.309 6.959 1.00 0.00 N ATOM 290 CA PRO A 20 -1.691 -15.504 6.810 1.00 0.00 C ATOM 291 C PRO A 20 -2.877 -15.505 7.769 1.00 0.00 C ATOM 292 O PRO A 20 -2.716 -15.293 8.971 1.00 0.00 O ATOM 293 CB PRO A 20 -0.733 -16.651 7.143 1.00 0.00 C ATOM 294 CG PRO A 20 0.300 -16.037 8.023 1.00 0.00 C ATOM 295 CD PRO A 20 0.457 -14.618 7.552 1.00 0.00 C ATOM 0 HA PRO A 20 -2.130 -15.573 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.251 -17.465 7.649 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.287 -17.069 6.241 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.009 -16.069 9.068 1.00 0.00 H new ATOM 0 HG3 PRO A 20 1.244 -16.578 7.953 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.694 -13.945 8.376 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.261 -14.523 6.822 1.00 0.00 H new ATOM 303 N ASP A 21 -4.067 -15.747 7.230 1.00 0.00 N ATOM 304 CA ASP A 21 -5.280 -15.777 8.039 1.00 0.00 C ATOM 305 C ASP A 21 -5.679 -14.370 8.473 1.00 0.00 C ATOM 306 O ASP A 21 -5.913 -14.116 9.655 1.00 0.00 O ATOM 307 CB ASP A 21 -5.078 -16.666 9.267 1.00 0.00 C ATOM 308 CG ASP A 21 -4.149 -17.832 8.992 1.00 0.00 C ATOM 309 OD1 ASP A 21 -4.445 -18.620 8.070 1.00 0.00 O ATOM 310 OD2 ASP A 21 -3.127 -17.957 9.699 1.00 0.00 O ATOM 0 H ASP A 21 -4.217 -15.925 6.237 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.083 -16.191 7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.673 -16.067 10.083 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.044 -17.046 9.600 1.00 0.00 H new ATOM 315 N THR A 22 -5.756 -13.458 7.509 1.00 0.00 N ATOM 316 CA THR A 22 -6.124 -12.077 7.792 1.00 0.00 C ATOM 317 C THR A 22 -6.648 -11.380 6.541 1.00 0.00 C ATOM 318 O THR A 22 -6.658 -11.960 5.455 1.00 0.00 O ATOM 319 CB THR A 22 -4.929 -11.279 8.347 1.00 0.00 C ATOM 320 OG1 THR A 22 -3.798 -11.423 7.480 1.00 0.00 O ATOM 321 CG2 THR A 22 -4.565 -11.753 9.746 1.00 0.00 C ATOM 0 H THR A 22 -5.568 -13.651 6.525 1.00 0.00 H new ATOM 0 HA THR A 22 -6.912 -12.108 8.545 1.00 0.00 H new ATOM 0 HB THR A 22 -5.215 -10.228 8.399 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.588 -12.374 7.371 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.719 -11.175 10.117 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.418 -11.615 10.410 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.297 -12.809 9.714 1.00 0.00 H new ATOM 329 N ASP A 23 -7.082 -10.135 6.701 1.00 0.00 N ATOM 330 CA ASP A 23 -7.606 -9.359 5.583 1.00 0.00 C ATOM 331 C ASP A 23 -6.471 -8.817 4.718 1.00 0.00 C ATOM 332 O ASP A 23 -6.666 -8.513 3.542 1.00 0.00 O ATOM 333 CB ASP A 23 -8.469 -8.205 6.096 1.00 0.00 C ATOM 334 CG ASP A 23 -9.882 -8.641 6.426 1.00 0.00 C ATOM 335 OD1 ASP A 23 -10.444 -9.459 5.667 1.00 0.00 O ATOM 336 OD2 ASP A 23 -10.427 -8.165 7.444 1.00 0.00 O ATOM 0 H ASP A 23 -7.081 -9.641 7.594 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.221 -10.019 4.971 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.007 -7.777 6.986 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.501 -7.417 5.344 1.00 0.00 H new ATOM 341 N GLU A 24 -5.288 -8.698 5.311 1.00 0.00 N ATOM 342 CA GLU A 24 -4.123 -8.191 4.594 1.00 0.00 C ATOM 343 C GLU A 24 -4.109 -8.694 3.154 1.00 0.00 C ATOM 344 O GLU A 24 -4.648 -9.759 2.852 1.00 0.00 O ATOM 345 CB GLU A 24 -2.836 -8.612 5.306 1.00 0.00 C ATOM 346 CG GLU A 24 -2.744 -8.121 6.741 1.00 0.00 C ATOM 347 CD GLU A 24 -3.414 -6.776 6.941 1.00 0.00 C ATOM 348 OE1 GLU A 24 -4.662 -6.726 6.922 1.00 0.00 O ATOM 349 OE2 GLU A 24 -2.691 -5.773 7.115 1.00 0.00 O ATOM 0 H GLU A 24 -5.110 -8.945 6.285 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.182 -7.103 4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.766 -9.700 5.298 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.981 -8.233 4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.205 -8.854 7.402 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.695 -8.047 7.029 1.00 0.00 H new ATOM 356 N ILE A 25 -3.490 -7.919 2.269 1.00 0.00 N ATOM 357 CA ILE A 25 -3.405 -8.286 0.861 1.00 0.00 C ATOM 358 C ILE A 25 -1.967 -8.216 0.360 1.00 0.00 C ATOM 359 O ILE A 25 -1.198 -7.346 0.769 1.00 0.00 O ATOM 360 CB ILE A 25 -4.286 -7.373 -0.012 1.00 0.00 C ATOM 361 CG1 ILE A 25 -3.928 -5.904 0.225 1.00 0.00 C ATOM 362 CG2 ILE A 25 -5.758 -7.619 0.281 1.00 0.00 C ATOM 363 CD1 ILE A 25 -4.492 -4.968 -0.822 1.00 0.00 C ATOM 0 H ILE A 25 -3.040 -7.034 2.502 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.765 -9.311 0.780 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.100 -7.608 -1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.295 -5.603 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.843 -5.802 0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.367 -6.966 -0.344 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.003 -8.659 0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.960 -7.408 1.331 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.199 -3.944 -0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.105 -5.244 -1.803 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.580 -5.041 -0.828 1.00 0.00 H new ATOM 375 N SER A 26 -1.610 -9.137 -0.530 1.00 0.00 N ATOM 376 CA SER A 26 -0.263 -9.181 -1.086 1.00 0.00 C ATOM 377 C SER A 26 -0.169 -8.334 -2.351 1.00 0.00 C ATOM 378 O SER A 26 -0.943 -8.515 -3.292 1.00 0.00 O ATOM 379 CB SER A 26 0.137 -10.625 -1.394 1.00 0.00 C ATOM 380 OG SER A 26 -0.477 -11.081 -2.586 1.00 0.00 O ATOM 0 H SER A 26 -2.235 -9.863 -0.881 1.00 0.00 H new ATOM 0 HA SER A 26 0.423 -8.772 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.221 -10.693 -1.491 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.150 -11.270 -0.564 1.00 0.00 H new ATOM 0 HG SER A 26 -0.910 -10.328 -3.040 1.00 0.00 H new ATOM 386 N PHE A 27 0.784 -7.409 -2.368 1.00 0.00 N ATOM 387 CA PHE A 27 0.980 -6.533 -3.517 1.00 0.00 C ATOM 388 C PHE A 27 2.410 -6.631 -4.039 1.00 0.00 C ATOM 389 O PHE A 27 3.273 -7.242 -3.407 1.00 0.00 O ATOM 390 CB PHE A 27 0.660 -5.084 -3.140 1.00 0.00 C ATOM 391 CG PHE A 27 1.226 -4.672 -1.812 1.00 0.00 C ATOM 392 CD1 PHE A 27 2.548 -4.271 -1.701 1.00 0.00 C ATOM 393 CD2 PHE A 27 0.437 -4.685 -0.673 1.00 0.00 C ATOM 394 CE1 PHE A 27 3.072 -3.890 -0.480 1.00 0.00 C ATOM 395 CE2 PHE A 27 0.955 -4.304 0.550 1.00 0.00 C ATOM 396 CZ PHE A 27 2.274 -3.908 0.647 1.00 0.00 C ATOM 0 H PHE A 27 1.433 -7.246 -1.598 1.00 0.00 H new ATOM 0 HA PHE A 27 0.302 -6.854 -4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.049 -4.421 -3.913 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.422 -4.952 -3.122 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.176 -4.256 -2.579 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.595 -4.997 -0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.104 -3.579 -0.407 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.328 -4.316 1.430 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.681 -3.613 1.603 1.00 0.00 H new ATOM 406 N LEU A 28 2.654 -6.026 -5.196 1.00 0.00 N ATOM 407 CA LEU A 28 3.980 -6.044 -5.804 1.00 0.00 C ATOM 408 C LEU A 28 4.485 -4.627 -6.053 1.00 0.00 C ATOM 409 O LEU A 28 3.697 -3.688 -6.178 1.00 0.00 O ATOM 410 CB LEU A 28 3.948 -6.825 -7.119 1.00 0.00 C ATOM 411 CG LEU A 28 3.757 -8.337 -6.998 1.00 0.00 C ATOM 412 CD1 LEU A 28 3.349 -8.933 -8.336 1.00 0.00 C ATOM 413 CD2 LEU A 28 5.028 -8.996 -6.484 1.00 0.00 C ATOM 0 H LEU A 28 1.951 -5.517 -5.732 1.00 0.00 H new ATOM 0 HA LEU A 28 4.663 -6.536 -5.112 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.143 -6.426 -7.736 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.880 -6.638 -7.652 1.00 0.00 H new ATOM 0 HG LEU A 28 2.958 -8.526 -6.281 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.218 -10.010 -8.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.411 -8.484 -8.664 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.125 -8.733 -9.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.873 -10.072 -6.404 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.846 -8.797 -7.176 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.276 -8.591 -5.503 1.00 0.00 H new ATOM 425 N LYS A 29 5.803 -4.478 -6.127 1.00 0.00 N ATOM 426 CA LYS A 29 6.415 -3.176 -6.365 1.00 0.00 C ATOM 427 C LYS A 29 5.871 -2.545 -7.643 1.00 0.00 C ATOM 428 O LYS A 29 5.986 -3.116 -8.726 1.00 0.00 O ATOM 429 CB LYS A 29 7.936 -3.314 -6.459 1.00 0.00 C ATOM 430 CG LYS A 29 8.634 -2.046 -6.918 1.00 0.00 C ATOM 431 CD LYS A 29 10.085 -2.310 -7.285 1.00 0.00 C ATOM 432 CE LYS A 29 10.999 -2.174 -6.078 1.00 0.00 C ATOM 433 NZ LYS A 29 12.405 -2.545 -6.402 1.00 0.00 N ATOM 0 H LYS A 29 6.469 -5.244 -6.025 1.00 0.00 H new ATOM 0 HA LYS A 29 6.167 -2.527 -5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.327 -3.601 -5.483 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.177 -4.122 -7.150 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.109 -1.632 -7.779 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.588 -1.298 -6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.179 -3.312 -7.703 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.398 -1.611 -8.060 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.969 -1.147 -5.714 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.632 -2.809 -5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.996 -2.439 -5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.438 -3.533 -6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.764 -1.922 -7.154 1.00 0.00 H new ATOM 447 N GLY A 30 5.279 -1.362 -7.508 1.00 0.00 N ATOM 448 CA GLY A 30 4.728 -0.673 -8.660 1.00 0.00 C ATOM 449 C GLY A 30 3.214 -0.610 -8.628 1.00 0.00 C ATOM 450 O GLY A 30 2.610 0.283 -9.224 1.00 0.00 O ATOM 0 H GLY A 30 5.171 -0.869 -6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.130 0.339 -8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.048 -1.180 -9.570 1.00 0.00 H new ATOM 454 N ASP A 31 2.598 -1.560 -7.933 1.00 0.00 N ATOM 455 CA ASP A 31 1.144 -1.610 -7.827 1.00 0.00 C ATOM 456 C ASP A 31 0.616 -0.412 -7.044 1.00 0.00 C ATOM 457 O ASP A 31 1.055 -0.146 -5.926 1.00 0.00 O ATOM 458 CB ASP A 31 0.705 -2.910 -7.152 1.00 0.00 C ATOM 459 CG ASP A 31 0.703 -4.087 -8.108 1.00 0.00 C ATOM 460 OD1 ASP A 31 1.781 -4.414 -8.647 1.00 0.00 O ATOM 461 OD2 ASP A 31 -0.376 -4.680 -8.317 1.00 0.00 O ATOM 0 H ASP A 31 3.083 -2.306 -7.434 1.00 0.00 H new ATOM 0 HA ASP A 31 0.729 -1.575 -8.834 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.371 -3.125 -6.317 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.295 -2.781 -6.737 1.00 0.00 H new ATOM 466 N MET A 32 -0.329 0.308 -7.641 1.00 0.00 N ATOM 467 CA MET A 32 -0.917 1.478 -6.999 1.00 0.00 C ATOM 468 C MET A 32 -2.036 1.070 -6.045 1.00 0.00 C ATOM 469 O MET A 32 -2.371 -0.110 -5.934 1.00 0.00 O ATOM 470 CB MET A 32 -1.458 2.447 -8.053 1.00 0.00 C ATOM 471 CG MET A 32 -0.415 3.424 -8.571 1.00 0.00 C ATOM 472 SD MET A 32 -0.949 4.282 -10.064 1.00 0.00 S ATOM 473 CE MET A 32 -1.765 5.712 -9.360 1.00 0.00 C ATOM 0 H MET A 32 -0.703 0.102 -8.567 1.00 0.00 H new ATOM 0 HA MET A 32 -0.137 1.976 -6.424 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.856 1.875 -8.891 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.290 3.008 -7.627 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.192 4.157 -7.795 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.511 2.886 -8.777 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.913 6.464 -10.135 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.732 5.415 -8.953 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.148 6.128 -8.564 1.00 0.00 H new ATOM 483 N PHE A 33 -2.610 2.052 -5.359 1.00 0.00 N ATOM 484 CA PHE A 33 -3.690 1.795 -4.414 1.00 0.00 C ATOM 485 C PHE A 33 -4.554 3.038 -4.223 1.00 0.00 C ATOM 486 O PHE A 33 -4.293 4.085 -4.817 1.00 0.00 O ATOM 487 CB PHE A 33 -3.121 1.344 -3.067 1.00 0.00 C ATOM 488 CG PHE A 33 -2.052 0.296 -3.188 1.00 0.00 C ATOM 489 CD1 PHE A 33 -0.722 0.657 -3.325 1.00 0.00 C ATOM 490 CD2 PHE A 33 -2.378 -1.051 -3.165 1.00 0.00 C ATOM 491 CE1 PHE A 33 0.264 -0.306 -3.438 1.00 0.00 C ATOM 492 CE2 PHE A 33 -1.397 -2.018 -3.277 1.00 0.00 C ATOM 493 CZ PHE A 33 -0.074 -1.645 -3.413 1.00 0.00 C ATOM 0 H PHE A 33 -2.345 3.034 -5.440 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.314 1.000 -4.822 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.712 2.210 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.932 0.955 -2.451 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.452 1.702 -3.344 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.411 -1.348 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.297 -0.011 -3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.665 -3.064 -3.258 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.695 -2.399 -3.500 1.00 0.00 H new ATOM 503 N ILE A 34 -5.583 2.914 -3.392 1.00 0.00 N ATOM 504 CA ILE A 34 -6.485 4.027 -3.122 1.00 0.00 C ATOM 505 C ILE A 34 -6.814 4.121 -1.636 1.00 0.00 C ATOM 506 O ILE A 34 -7.561 3.301 -1.102 1.00 0.00 O ATOM 507 CB ILE A 34 -7.796 3.895 -3.920 1.00 0.00 C ATOM 508 CG1 ILE A 34 -7.497 3.564 -5.383 1.00 0.00 C ATOM 509 CG2 ILE A 34 -8.610 5.176 -3.816 1.00 0.00 C ATOM 510 CD1 ILE A 34 -8.705 3.072 -6.150 1.00 0.00 C ATOM 0 H ILE A 34 -5.813 2.054 -2.894 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.969 4.935 -3.435 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.382 3.080 -3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.102 4.453 -5.875 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.717 2.804 -5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.533 5.068 -4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.849 5.372 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.032 6.008 -4.218 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.419 2.857 -7.180 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.088 2.165 -5.682 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.479 3.840 -6.141 1.00 0.00 H new ATOM 522 N VAL A 35 -6.252 5.127 -0.974 1.00 0.00 N ATOM 523 CA VAL A 35 -6.488 5.330 0.451 1.00 0.00 C ATOM 524 C VAL A 35 -7.926 5.761 0.714 1.00 0.00 C ATOM 525 O VAL A 35 -8.342 6.851 0.318 1.00 0.00 O ATOM 526 CB VAL A 35 -5.532 6.389 1.032 1.00 0.00 C ATOM 527 CG1 VAL A 35 -5.702 6.491 2.540 1.00 0.00 C ATOM 528 CG2 VAL A 35 -4.091 6.061 0.671 1.00 0.00 C ATOM 0 H VAL A 35 -5.630 5.814 -1.401 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.303 4.375 0.942 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.781 7.356 0.596 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.019 7.244 2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.728 6.776 2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.481 5.526 2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.429 6.819 1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.827 5.085 1.078 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.983 6.043 -0.413 1.00 0.00 H new ATOM 538 N HIS A 36 -8.683 4.899 1.385 1.00 0.00 N ATOM 539 CA HIS A 36 -10.076 5.191 1.703 1.00 0.00 C ATOM 540 C HIS A 36 -10.228 5.586 3.169 1.00 0.00 C ATOM 541 O HIS A 36 -10.888 6.573 3.490 1.00 0.00 O ATOM 542 CB HIS A 36 -10.956 3.978 1.395 1.00 0.00 C ATOM 543 CG HIS A 36 -10.989 3.615 -0.057 1.00 0.00 C ATOM 544 ND1 HIS A 36 -10.290 2.688 -0.754 1.00 0.00 N flip ATOM 545 CD2 HIS A 36 -11.814 4.237 -0.971 1.00 0.00 C flip ATOM 546 CE1 HIS A 36 -10.702 2.765 -2.061 1.00 0.00 C flip ATOM 547 NE2 HIS A 36 -11.622 3.707 -2.166 1.00 0.00 N flip ATOM 0 H HIS A 36 -8.355 3.993 1.719 1.00 0.00 H new ATOM 0 HA HIS A 36 -10.396 6.030 1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.595 3.123 1.967 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -11.972 4.181 1.733 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -12.508 5.033 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.334 2.154 -2.872 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -12.102 3.979 -3.024 1.00 0.00 H new ATOM 555 N ASN A 37 -9.614 4.807 4.053 1.00 0.00 N ATOM 556 CA ASN A 37 -9.682 5.075 5.485 1.00 0.00 C ATOM 557 C ASN A 37 -8.286 5.096 6.102 1.00 0.00 C ATOM 558 O ASN A 37 -7.438 4.270 5.768 1.00 0.00 O ATOM 559 CB ASN A 37 -10.544 4.021 6.182 1.00 0.00 C ATOM 560 CG ASN A 37 -11.236 4.564 7.417 1.00 0.00 C ATOM 561 OD1 ASN A 37 -12.128 5.407 7.322 1.00 0.00 O ATOM 562 ND2 ASN A 37 -10.827 4.082 8.585 1.00 0.00 N ATOM 0 H ASN A 37 -9.064 3.985 3.803 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.136 6.056 5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -11.293 3.649 5.483 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.920 3.173 6.462 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -11.256 4.410 9.450 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.084 3.384 8.617 1.00 0.00 H new ATOM 569 N GLU A 38 -8.058 6.046 7.003 1.00 0.00 N ATOM 570 CA GLU A 38 -6.765 6.173 7.666 1.00 0.00 C ATOM 571 C GLU A 38 -6.803 5.547 9.057 1.00 0.00 C ATOM 572 O GLU A 38 -7.309 6.147 10.007 1.00 0.00 O ATOM 573 CB GLU A 38 -6.363 7.646 7.768 1.00 0.00 C ATOM 574 CG GLU A 38 -6.142 8.312 6.420 1.00 0.00 C ATOM 575 CD GLU A 38 -5.273 9.550 6.517 1.00 0.00 C ATOM 576 OE1 GLU A 38 -5.756 10.576 7.040 1.00 0.00 O ATOM 577 OE2 GLU A 38 -4.108 9.494 6.070 1.00 0.00 O ATOM 0 H GLU A 38 -8.750 6.738 7.290 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.024 5.642 7.068 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.138 8.189 8.309 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.449 7.724 8.357 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.678 7.599 5.739 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.106 8.582 5.990 1.00 0.00 H new ATOM 584 N LEU A 39 -6.264 4.338 9.170 1.00 0.00 N ATOM 585 CA LEU A 39 -6.236 3.629 10.445 1.00 0.00 C ATOM 586 C LEU A 39 -5.108 4.147 11.331 1.00 0.00 C ATOM 587 O LEU A 39 -4.413 5.098 10.974 1.00 0.00 O ATOM 588 CB LEU A 39 -6.068 2.127 10.211 1.00 0.00 C ATOM 589 CG LEU A 39 -7.283 1.396 9.639 1.00 0.00 C ATOM 590 CD1 LEU A 39 -8.545 1.791 10.390 1.00 0.00 C ATOM 591 CD2 LEU A 39 -7.430 1.689 8.153 1.00 0.00 C ATOM 0 H LEU A 39 -5.841 3.828 8.395 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.183 3.808 10.954 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -5.227 1.977 9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.801 1.660 11.159 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.131 0.324 9.764 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.400 1.261 9.969 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.439 1.530 11.443 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.703 2.866 10.297 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.300 1.161 7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.560 2.761 8.005 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.536 1.355 7.626 1.00 0.00 H new ATOM 603 N GLU A 40 -4.932 3.514 12.486 1.00 0.00 N ATOM 604 CA GLU A 40 -3.887 3.911 13.423 1.00 0.00 C ATOM 605 C GLU A 40 -2.737 2.907 13.413 1.00 0.00 C ATOM 606 O GLU A 40 -2.735 1.958 12.628 1.00 0.00 O ATOM 607 CB GLU A 40 -4.458 4.035 14.837 1.00 0.00 C ATOM 608 CG GLU A 40 -5.378 5.230 15.019 1.00 0.00 C ATOM 609 CD GLU A 40 -6.778 4.974 14.496 1.00 0.00 C ATOM 610 OE1 GLU A 40 -7.529 4.224 15.152 1.00 0.00 O ATOM 611 OE2 GLU A 40 -7.122 5.526 13.429 1.00 0.00 O ATOM 0 H GLU A 40 -5.499 2.725 12.796 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.503 4.881 13.108 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.006 3.125 15.079 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.634 4.110 15.547 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.431 5.485 16.077 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.954 6.092 14.504 1.00 0.00 H new ATOM 618 N ASP A 41 -1.763 3.124 14.289 1.00 0.00 N ATOM 619 CA ASP A 41 -0.608 2.239 14.382 1.00 0.00 C ATOM 620 C ASP A 41 0.068 2.082 13.024 1.00 0.00 C ATOM 621 O ASP A 41 0.723 1.075 12.757 1.00 0.00 O ATOM 622 CB ASP A 41 -1.029 0.869 14.917 1.00 0.00 C ATOM 623 CG ASP A 41 -1.086 0.832 16.432 1.00 0.00 C ATOM 624 OD1 ASP A 41 -0.272 1.529 17.073 1.00 0.00 O ATOM 625 OD2 ASP A 41 -1.943 0.104 16.976 1.00 0.00 O ATOM 0 H ASP A 41 -1.750 3.905 14.945 1.00 0.00 H new ATOM 0 HA ASP A 41 0.106 2.687 15.073 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.007 0.609 14.513 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.328 0.113 14.564 1.00 0.00 H new ATOM 630 N GLY A 42 -0.097 3.085 12.167 1.00 0.00 N ATOM 631 CA GLY A 42 0.501 3.038 10.845 1.00 0.00 C ATOM 632 C GLY A 42 -0.198 2.057 9.926 1.00 0.00 C ATOM 633 O GLY A 42 0.391 1.060 9.507 1.00 0.00 O ATOM 0 H GLY A 42 -0.634 3.929 12.364 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.470 4.033 10.400 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.552 2.761 10.935 1.00 0.00 H new ATOM 637 N TRP A 43 -1.458 2.337 9.613 1.00 0.00 N ATOM 638 CA TRP A 43 -2.240 1.470 8.739 1.00 0.00 C ATOM 639 C TRP A 43 -3.341 2.256 8.035 1.00 0.00 C ATOM 640 O TRP A 43 -3.764 3.310 8.510 1.00 0.00 O ATOM 641 CB TRP A 43 -2.850 0.320 9.541 1.00 0.00 C ATOM 642 CG TRP A 43 -1.827 -0.613 10.115 1.00 0.00 C ATOM 643 CD1 TRP A 43 -1.266 -0.550 11.358 1.00 0.00 C ATOM 644 CD2 TRP A 43 -1.242 -1.747 9.466 1.00 0.00 C ATOM 645 NE1 TRP A 43 -0.368 -1.576 11.521 1.00 0.00 N ATOM 646 CE2 TRP A 43 -0.335 -2.326 10.375 1.00 0.00 C ATOM 647 CE3 TRP A 43 -1.397 -2.332 8.206 1.00 0.00 C ATOM 648 CZ2 TRP A 43 0.412 -3.458 10.062 1.00 0.00 C ATOM 649 CZ3 TRP A 43 -0.655 -3.455 7.897 1.00 0.00 C ATOM 650 CH2 TRP A 43 0.240 -4.009 8.822 1.00 0.00 C ATOM 0 H TRP A 43 -1.960 3.158 9.951 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.571 1.061 7.982 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.452 0.731 10.352 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -3.525 -0.244 8.897 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.495 0.197 12.104 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.185 -1.751 12.360 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.085 -1.913 7.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.103 -3.886 10.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -0.766 -3.914 6.926 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.805 -4.888 8.550 1.00 0.00 H new ATOM 661 N MET A 44 -3.800 1.737 6.901 1.00 0.00 N ATOM 662 CA MET A 44 -4.853 2.392 6.134 1.00 0.00 C ATOM 663 C MET A 44 -5.601 1.383 5.267 1.00 0.00 C ATOM 664 O MET A 44 -4.999 0.467 4.706 1.00 0.00 O ATOM 665 CB MET A 44 -4.263 3.497 5.256 1.00 0.00 C ATOM 666 CG MET A 44 -3.153 4.283 5.934 1.00 0.00 C ATOM 667 SD MET A 44 -2.425 5.530 4.853 1.00 0.00 S ATOM 668 CE MET A 44 -1.378 4.511 3.818 1.00 0.00 C ATOM 0 H MET A 44 -3.460 0.866 6.493 1.00 0.00 H new ATOM 0 HA MET A 44 -5.558 2.835 6.837 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.875 3.053 4.339 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.059 4.183 4.966 1.00 0.00 H new ATOM 0 HG2 MET A 44 -3.549 4.768 6.826 1.00 0.00 H new ATOM 0 HG3 MET A 44 -2.375 3.595 6.264 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.384 4.954 3.758 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.304 3.512 4.247 1.00 0.00 H new ATOM 0 HE3 MET A 44 -1.808 4.446 2.818 1.00 0.00 H new ATOM 678 N TRP A 45 -6.913 1.557 5.163 1.00 0.00 N ATOM 679 CA TRP A 45 -7.742 0.661 4.365 1.00 0.00 C ATOM 680 C TRP A 45 -7.752 1.089 2.901 1.00 0.00 C ATOM 681 O TRP A 45 -8.609 1.864 2.477 1.00 0.00 O ATOM 682 CB TRP A 45 -9.171 0.633 4.910 1.00 0.00 C ATOM 683 CG TRP A 45 -10.063 -0.330 4.189 1.00 0.00 C ATOM 684 CD1 TRP A 45 -10.953 -0.036 3.195 1.00 0.00 C ATOM 685 CD2 TRP A 45 -10.154 -1.742 4.406 1.00 0.00 C ATOM 686 NE1 TRP A 45 -11.591 -1.181 2.781 1.00 0.00 N ATOM 687 CE2 TRP A 45 -11.118 -2.241 3.508 1.00 0.00 C ATOM 688 CE3 TRP A 45 -9.514 -2.634 5.271 1.00 0.00 C ATOM 689 CZ2 TRP A 45 -11.456 -3.591 3.453 1.00 0.00 C ATOM 690 CZ3 TRP A 45 -9.850 -3.973 5.215 1.00 0.00 C ATOM 691 CH2 TRP A 45 -10.813 -4.442 4.311 1.00 0.00 C ATOM 0 H TRP A 45 -7.426 2.310 5.621 1.00 0.00 H new ATOM 0 HA TRP A 45 -7.317 -0.341 4.429 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -9.144 0.370 5.967 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -9.598 1.634 4.841 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -11.129 0.951 2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -12.301 -1.233 2.051 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.770 -2.283 5.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -12.199 -3.954 2.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -9.362 -4.671 5.880 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -11.052 -5.495 4.291 1.00 0.00 H new ATOM 702 N VAL A 46 -6.795 0.578 2.133 1.00 0.00 N ATOM 703 CA VAL A 46 -6.695 0.906 0.716 1.00 0.00 C ATOM 704 C VAL A 46 -7.226 -0.230 -0.150 1.00 0.00 C ATOM 705 O VAL A 46 -7.731 -1.231 0.360 1.00 0.00 O ATOM 706 CB VAL A 46 -5.240 1.209 0.311 1.00 0.00 C ATOM 707 CG1 VAL A 46 -4.586 2.137 1.324 1.00 0.00 C ATOM 708 CG2 VAL A 46 -4.448 -0.081 0.168 1.00 0.00 C ATOM 0 H VAL A 46 -6.078 -0.065 2.469 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.302 1.797 0.554 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.247 1.713 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.559 2.340 1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.142 3.073 1.372 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.588 1.663 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.422 0.152 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.447 -0.615 1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.906 -0.706 -0.599 1.00 0.00 H new ATOM 718 N THR A 47 -7.108 -0.070 -1.465 1.00 0.00 N ATOM 719 CA THR A 47 -7.576 -1.082 -2.403 1.00 0.00 C ATOM 720 C THR A 47 -6.648 -1.187 -3.608 1.00 0.00 C ATOM 721 O THR A 47 -6.539 -0.253 -4.401 1.00 0.00 O ATOM 722 CB THR A 47 -9.004 -0.776 -2.894 1.00 0.00 C ATOM 723 OG1 THR A 47 -9.885 -0.626 -1.775 1.00 0.00 O ATOM 724 CG2 THR A 47 -9.514 -1.884 -3.802 1.00 0.00 C ATOM 0 H THR A 47 -6.692 0.751 -1.904 1.00 0.00 H new ATOM 0 HA THR A 47 -7.580 -2.031 -1.867 1.00 0.00 H new ATOM 0 HB THR A 47 -8.977 0.154 -3.462 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.684 -0.131 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.524 -1.645 -4.136 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.858 -1.976 -4.668 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.526 -2.826 -3.254 1.00 0.00 H new ATOM 732 N ASN A 48 -5.982 -2.329 -3.738 1.00 0.00 N ATOM 733 CA ASN A 48 -5.063 -2.556 -4.848 1.00 0.00 C ATOM 734 C ASN A 48 -5.785 -2.431 -6.186 1.00 0.00 C ATOM 735 O ASN A 48 -6.876 -2.974 -6.369 1.00 0.00 O ATOM 736 CB ASN A 48 -4.419 -3.938 -4.730 1.00 0.00 C ATOM 737 CG ASN A 48 -3.088 -4.019 -5.452 1.00 0.00 C ATOM 738 OD1 ASN A 48 -2.782 -3.189 -6.309 1.00 0.00 O ATOM 739 ND2 ASN A 48 -2.289 -5.023 -5.110 1.00 0.00 N ATOM 0 H ASN A 48 -6.061 -3.112 -3.089 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.284 -1.795 -4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -4.273 -4.179 -3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -5.097 -4.688 -5.138 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -1.381 -5.129 -5.563 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.583 -5.688 -4.394 1.00 0.00 H new ATOM 746 N LEU A 49 -5.169 -1.715 -7.120 1.00 0.00 N ATOM 747 CA LEU A 49 -5.751 -1.520 -8.443 1.00 0.00 C ATOM 748 C LEU A 49 -5.535 -2.749 -9.320 1.00 0.00 C ATOM 749 O LEU A 49 -6.297 -2.999 -10.254 1.00 0.00 O ATOM 750 CB LEU A 49 -5.142 -0.287 -9.113 1.00 0.00 C ATOM 751 CG LEU A 49 -5.561 1.066 -8.538 1.00 0.00 C ATOM 752 CD1 LEU A 49 -4.843 2.197 -9.257 1.00 0.00 C ATOM 753 CD2 LEU A 49 -7.069 1.243 -8.634 1.00 0.00 C ATOM 0 H LEU A 49 -4.266 -1.260 -6.985 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.823 -1.368 -8.322 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.056 -0.364 -9.052 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -5.404 -0.306 -10.171 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.278 1.095 -7.486 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.154 3.152 -8.834 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.766 2.080 -9.136 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.094 2.171 -10.318 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -7.349 2.212 -8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.375 1.193 -9.679 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.565 0.451 -8.072 1.00 0.00 H new ATOM 765 N ARG A 50 -4.493 -3.514 -9.012 1.00 0.00 N ATOM 766 CA ARG A 50 -4.177 -4.717 -9.771 1.00 0.00 C ATOM 767 C ARG A 50 -5.108 -5.863 -9.385 1.00 0.00 C ATOM 768 O ARG A 50 -5.741 -6.480 -10.243 1.00 0.00 O ATOM 769 CB ARG A 50 -2.722 -5.127 -9.537 1.00 0.00 C ATOM 770 CG ARG A 50 -2.366 -6.478 -10.135 1.00 0.00 C ATOM 771 CD ARG A 50 -0.862 -6.703 -10.145 1.00 0.00 C ATOM 772 NE ARG A 50 -0.381 -7.244 -8.876 1.00 0.00 N ATOM 773 CZ ARG A 50 -0.716 -8.444 -8.415 1.00 0.00 C ATOM 774 NH1 ARG A 50 -1.529 -9.224 -9.114 1.00 0.00 N ATOM 775 NH2 ARG A 50 -0.237 -8.866 -7.251 1.00 0.00 N ATOM 0 H ARG A 50 -3.853 -3.322 -8.241 1.00 0.00 H new ATOM 0 HA ARG A 50 -4.319 -4.496 -10.829 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.066 -4.367 -9.962 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.528 -5.151 -8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.850 -7.269 -9.563 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.751 -6.540 -11.153 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.603 -7.388 -10.952 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.356 -5.760 -10.352 1.00 0.00 H new ATOM 0 HE ARG A 50 0.246 -6.669 -8.313 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.899 -8.903 -10.009 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.784 -10.145 -8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 50 0.389 -8.269 -6.710 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.495 -9.787 -6.897 1.00 0.00 H new ATOM 789 N THR A 51 -5.186 -6.145 -8.088 1.00 0.00 N ATOM 790 CA THR A 51 -6.037 -7.217 -7.588 1.00 0.00 C ATOM 791 C THR A 51 -7.467 -6.733 -7.382 1.00 0.00 C ATOM 792 O THR A 51 -8.397 -7.535 -7.285 1.00 0.00 O ATOM 793 CB THR A 51 -5.503 -7.786 -6.260 1.00 0.00 C ATOM 794 OG1 THR A 51 -5.815 -6.894 -5.184 1.00 0.00 O ATOM 795 CG2 THR A 51 -3.998 -7.997 -6.329 1.00 0.00 C ATOM 0 H THR A 51 -4.669 -5.645 -7.365 1.00 0.00 H new ATOM 0 HA THR A 51 -6.028 -8.005 -8.341 1.00 0.00 H new ATOM 0 HB THR A 51 -5.982 -8.749 -6.084 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.474 -7.264 -4.343 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.643 -8.399 -5.380 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.765 -8.698 -7.130 1.00 0.00 H new ATOM 0 HG23 THR A 51 -3.506 -7.045 -6.526 1.00 0.00 H new ATOM 803 N ASP A 52 -7.638 -5.417 -7.315 1.00 0.00 N ATOM 804 CA ASP A 52 -8.956 -4.825 -7.122 1.00 0.00 C ATOM 805 C ASP A 52 -9.587 -5.317 -5.823 1.00 0.00 C ATOM 806 O ASP A 52 -10.783 -5.604 -5.773 1.00 0.00 O ATOM 807 CB ASP A 52 -9.867 -5.159 -8.304 1.00 0.00 C ATOM 808 CG ASP A 52 -9.632 -4.247 -9.492 1.00 0.00 C ATOM 809 OD1 ASP A 52 -9.764 -3.016 -9.330 1.00 0.00 O ATOM 810 OD2 ASP A 52 -9.315 -4.765 -10.583 1.00 0.00 O ATOM 0 H ASP A 52 -6.879 -4.740 -7.392 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.836 -3.743 -7.060 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -9.702 -6.193 -8.605 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.908 -5.081 -7.990 1.00 0.00 H new ATOM 815 N GLU A 53 -8.775 -5.413 -4.775 1.00 0.00 N ATOM 816 CA GLU A 53 -9.254 -5.872 -3.477 1.00 0.00 C ATOM 817 C GLU A 53 -8.869 -4.888 -2.376 1.00 0.00 C ATOM 818 O GLU A 53 -7.910 -4.130 -2.515 1.00 0.00 O ATOM 819 CB GLU A 53 -8.687 -7.257 -3.160 1.00 0.00 C ATOM 820 CG GLU A 53 -9.315 -8.374 -3.977 1.00 0.00 C ATOM 821 CD GLU A 53 -10.740 -8.674 -3.555 1.00 0.00 C ATOM 822 OE1 GLU A 53 -10.925 -9.506 -2.642 1.00 0.00 O ATOM 823 OE2 GLU A 53 -11.670 -8.079 -4.138 1.00 0.00 O ATOM 0 H GLU A 53 -7.783 -5.179 -4.800 1.00 0.00 H new ATOM 0 HA GLU A 53 -10.341 -5.934 -3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.612 -7.249 -3.337 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.834 -7.467 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.302 -8.099 -5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.712 -9.276 -3.876 1.00 0.00 H new ATOM 830 N GLN A 54 -9.624 -4.908 -1.282 1.00 0.00 N ATOM 831 CA GLN A 54 -9.363 -4.017 -0.158 1.00 0.00 C ATOM 832 C GLN A 54 -8.604 -4.744 0.948 1.00 0.00 C ATOM 833 O GLN A 54 -8.803 -5.937 1.170 1.00 0.00 O ATOM 834 CB GLN A 54 -10.676 -3.456 0.392 1.00 0.00 C ATOM 835 CG GLN A 54 -11.715 -3.177 -0.682 1.00 0.00 C ATOM 836 CD GLN A 54 -12.922 -2.432 -0.146 1.00 0.00 C ATOM 837 OE1 GLN A 54 -12.961 -1.125 -0.377 1.00 0.00 O flip ATOM 838 NE2 GLN A 54 -13.809 -3.024 0.468 1.00 0.00 N flip ATOM 0 H GLN A 54 -10.421 -5.531 -1.150 1.00 0.00 H new ATOM 0 HA GLN A 54 -8.746 -3.193 -0.516 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -11.090 -4.162 1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.469 -2.533 0.934 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -11.258 -2.594 -1.481 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.040 -4.120 -1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.738 -4.030 0.623 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.615 -2.509 0.822 1.00 0.00 H new ATOM 847 N GLY A 55 -7.732 -4.015 1.638 1.00 0.00 N ATOM 848 CA GLY A 55 -6.956 -4.607 2.712 1.00 0.00 C ATOM 849 C GLY A 55 -6.320 -3.566 3.610 1.00 0.00 C ATOM 850 O GLY A 55 -6.701 -2.395 3.583 1.00 0.00 O ATOM 0 H GLY A 55 -7.549 -3.025 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.601 -5.252 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.177 -5.240 2.287 1.00 0.00 H new ATOM 854 N LEU A 56 -5.348 -3.991 4.410 1.00 0.00 N ATOM 855 CA LEU A 56 -4.657 -3.086 5.323 1.00 0.00 C ATOM 856 C LEU A 56 -3.160 -3.058 5.032 1.00 0.00 C ATOM 857 O LEU A 56 -2.468 -4.064 5.191 1.00 0.00 O ATOM 858 CB LEU A 56 -4.899 -3.510 6.772 1.00 0.00 C ATOM 859 CG LEU A 56 -6.352 -3.473 7.249 1.00 0.00 C ATOM 860 CD1 LEU A 56 -6.578 -4.494 8.352 1.00 0.00 C ATOM 861 CD2 LEU A 56 -6.721 -2.077 7.728 1.00 0.00 C ATOM 0 H LEU A 56 -5.020 -4.956 4.445 1.00 0.00 H new ATOM 0 HA LEU A 56 -5.056 -2.083 5.173 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.521 -4.524 6.901 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -4.308 -2.865 7.422 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.997 -3.729 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -7.617 -4.453 8.679 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -6.355 -5.492 7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -5.924 -4.270 9.195 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.758 -2.070 8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -6.070 -1.792 8.555 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.600 -1.368 6.909 1.00 0.00 H new ATOM 873 N ILE A 57 -2.667 -1.899 4.609 1.00 0.00 N ATOM 874 CA ILE A 57 -1.251 -1.740 4.300 1.00 0.00 C ATOM 875 C ILE A 57 -0.605 -0.696 5.206 1.00 0.00 C ATOM 876 O ILE A 57 -1.290 0.144 5.789 1.00 0.00 O ATOM 877 CB ILE A 57 -1.038 -1.330 2.831 1.00 0.00 C ATOM 878 CG1 ILE A 57 -1.601 0.070 2.582 1.00 0.00 C ATOM 879 CG2 ILE A 57 -1.689 -2.342 1.900 1.00 0.00 C ATOM 880 CD1 ILE A 57 -0.893 0.818 1.474 1.00 0.00 C ATOM 0 H ILE A 57 -3.226 -1.057 4.472 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.780 -2.708 4.471 1.00 0.00 H new ATOM 0 HB ILE A 57 0.032 -1.312 2.626 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.660 -0.012 2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.532 0.650 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.530 -2.039 0.865 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.245 -3.324 2.063 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.759 -2.389 2.104 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.345 1.802 1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.161 0.931 1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -0.984 0.260 0.542 1.00 0.00 H new ATOM 892 N VAL A 58 0.718 -0.754 5.316 1.00 0.00 N ATOM 893 CA VAL A 58 1.458 0.187 6.148 1.00 0.00 C ATOM 894 C VAL A 58 1.965 1.366 5.325 1.00 0.00 C ATOM 895 O VAL A 58 2.361 1.205 4.171 1.00 0.00 O ATOM 896 CB VAL A 58 2.653 -0.494 6.840 1.00 0.00 C ATOM 897 CG1 VAL A 58 3.732 -0.841 5.825 1.00 0.00 C ATOM 898 CG2 VAL A 58 3.211 0.398 7.939 1.00 0.00 C ATOM 0 H VAL A 58 1.300 -1.443 4.839 1.00 0.00 H new ATOM 0 HA VAL A 58 0.766 0.549 6.909 1.00 0.00 H new ATOM 0 HB VAL A 58 2.306 -1.421 7.296 1.00 0.00 H new ATOM 0 HG11 VAL A 58 4.568 -1.321 6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.323 -1.520 5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.079 0.070 5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.055 -0.099 8.418 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.543 1.342 7.508 1.00 0.00 H new ATOM 0 HG23 VAL A 58 2.435 0.590 8.680 1.00 0.00 H new ATOM 908 N GLU A 59 1.951 2.551 5.928 1.00 0.00 N ATOM 909 CA GLU A 59 2.410 3.758 5.249 1.00 0.00 C ATOM 910 C GLU A 59 3.932 3.783 5.154 1.00 0.00 C ATOM 911 O GLU A 59 4.518 4.743 4.654 1.00 0.00 O ATOM 912 CB GLU A 59 1.913 5.004 5.986 1.00 0.00 C ATOM 913 CG GLU A 59 2.613 5.246 7.313 1.00 0.00 C ATOM 914 CD GLU A 59 2.626 6.710 7.707 1.00 0.00 C ATOM 915 OE1 GLU A 59 2.732 7.566 6.803 1.00 0.00 O ATOM 916 OE2 GLU A 59 2.531 7.000 8.917 1.00 0.00 O ATOM 0 H GLU A 59 1.627 2.701 6.884 1.00 0.00 H new ATOM 0 HA GLU A 59 2.001 3.754 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.054 5.875 5.346 1.00 0.00 H new ATOM 0 HB3 GLU A 59 0.842 4.909 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.116 4.668 8.092 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.638 4.881 7.251 1.00 0.00 H new ATOM 923 N ASP A 60 4.567 2.721 5.639 1.00 0.00 N ATOM 924 CA ASP A 60 6.021 2.620 5.609 1.00 0.00 C ATOM 925 C ASP A 60 6.486 1.835 4.386 1.00 0.00 C ATOM 926 O ASP A 60 7.661 1.876 4.018 1.00 0.00 O ATOM 927 CB ASP A 60 6.534 1.950 6.885 1.00 0.00 C ATOM 928 CG ASP A 60 8.021 1.660 6.829 1.00 0.00 C ATOM 929 OD1 ASP A 60 8.817 2.612 6.967 1.00 0.00 O ATOM 930 OD2 ASP A 60 8.388 0.480 6.649 1.00 0.00 O ATOM 0 H ASP A 60 4.097 1.918 6.058 1.00 0.00 H new ATOM 0 HA ASP A 60 6.429 3.629 5.548 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.324 2.594 7.739 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.991 1.019 7.046 1.00 0.00 H new ATOM 935 N LEU A 61 5.558 1.120 3.760 1.00 0.00 N ATOM 936 CA LEU A 61 5.872 0.324 2.578 1.00 0.00 C ATOM 937 C LEU A 61 5.296 0.966 1.320 1.00 0.00 C ATOM 938 O LEU A 61 5.229 0.337 0.265 1.00 0.00 O ATOM 939 CB LEU A 61 5.326 -1.096 2.736 1.00 0.00 C ATOM 940 CG LEU A 61 6.162 -2.044 3.597 1.00 0.00 C ATOM 941 CD1 LEU A 61 5.401 -3.335 3.861 1.00 0.00 C ATOM 942 CD2 LEU A 61 7.496 -2.337 2.927 1.00 0.00 C ATOM 0 H LEU A 61 4.581 1.075 4.051 1.00 0.00 H new ATOM 0 HA LEU A 61 6.956 0.281 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.326 -1.034 3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.220 -1.536 1.744 1.00 0.00 H new ATOM 0 HG LEU A 61 6.358 -1.559 4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.011 -3.998 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.472 -3.109 4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.175 -3.824 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.077 -3.013 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.321 -2.802 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.046 -1.406 2.790 1.00 0.00 H new ATOM 954 N VAL A 62 4.882 2.224 1.440 1.00 0.00 N ATOM 955 CA VAL A 62 4.315 2.953 0.312 1.00 0.00 C ATOM 956 C VAL A 62 4.852 4.378 0.253 1.00 0.00 C ATOM 957 O VAL A 62 5.488 4.852 1.194 1.00 0.00 O ATOM 958 CB VAL A 62 2.777 2.999 0.390 1.00 0.00 C ATOM 959 CG1 VAL A 62 2.182 1.657 -0.011 1.00 0.00 C ATOM 960 CG2 VAL A 62 2.326 3.394 1.788 1.00 0.00 C ATOM 0 H VAL A 62 4.929 2.759 2.307 1.00 0.00 H new ATOM 0 HA VAL A 62 4.610 2.419 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 62 2.417 3.753 -0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.095 1.708 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.477 1.419 -1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.547 0.881 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.237 3.421 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.695 2.665 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.722 4.379 2.033 1.00 0.00 H new ATOM 970 N GLU A 63 4.592 5.057 -0.860 1.00 0.00 N ATOM 971 CA GLU A 63 5.051 6.429 -1.042 1.00 0.00 C ATOM 972 C GLU A 63 3.918 7.320 -1.544 1.00 0.00 C ATOM 973 O GLU A 63 2.967 6.841 -2.163 1.00 0.00 O ATOM 974 CB GLU A 63 6.222 6.473 -2.025 1.00 0.00 C ATOM 975 CG GLU A 63 5.853 6.034 -3.432 1.00 0.00 C ATOM 976 CD GLU A 63 5.387 7.188 -4.300 1.00 0.00 C ATOM 977 OE1 GLU A 63 5.932 8.301 -4.150 1.00 0.00 O ATOM 978 OE2 GLU A 63 4.478 6.976 -5.129 1.00 0.00 O ATOM 0 H GLU A 63 4.066 4.680 -1.649 1.00 0.00 H new ATOM 0 HA GLU A 63 5.384 6.804 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 63 6.616 7.489 -2.062 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.022 5.834 -1.652 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.716 5.559 -3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.065 5.283 -3.379 1.00 0.00 H new ATOM 985 N GLU A 64 4.027 8.616 -1.273 1.00 0.00 N ATOM 986 CA GLU A 64 3.011 9.573 -1.696 1.00 0.00 C ATOM 987 C GLU A 64 3.185 9.936 -3.168 1.00 0.00 C ATOM 988 O GLU A 64 4.279 10.291 -3.606 1.00 0.00 O ATOM 989 CB GLU A 64 3.078 10.837 -0.836 1.00 0.00 C ATOM 990 CG GLU A 64 4.303 11.694 -1.109 1.00 0.00 C ATOM 991 CD GLU A 64 4.453 12.830 -0.116 1.00 0.00 C ATOM 992 OE1 GLU A 64 3.489 13.607 0.047 1.00 0.00 O ATOM 993 OE2 GLU A 64 5.534 12.941 0.499 1.00 0.00 O ATOM 0 H GLU A 64 4.808 9.028 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 64 2.034 9.107 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.182 11.433 -1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.072 10.552 0.216 1.00 0.00 H new ATOM 0 HG2 GLU A 64 5.195 11.068 -1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.238 12.104 -2.117 1.00 0.00 H new