USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 11 TYR OH : rot 180:sc= -0.855 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 174:sc= -0.0469 (180deg=-0.0859) USER MOD Single : A 9 THR OG1 : rot 34:sc= 0.0274 USER MOD Single : A 10 SER OG : rot 130:sc= 0.0166 USER MOD Single : A 12 MET CE :methyl 161:sc= -3.34! (180deg=-3.87) USER MOD Single : A 13 THR OG1 : rot 156:sc= 0.581 USER MOD Single : A 14 CYS SG : rot 180:sc= -2.58! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 43:sc= -1.01 USER MOD Single : A 18 GLN : amide:sc= 0.284 X(o=0.28,f=-0.21) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.817 (180deg=-1.73!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 22:sc= 0.133 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.0325 X(o=-0.032,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -50:sc= 0.0219 USER MOD Single : A 57 SER OG : rot 109:sc= 0.677 USER MOD Single : A 58 HIS : no HD1:sc= 0.514 K(o=0.51,f=-3.4!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.456 -2.568 7.883 1.00 0.00 N ATOM 77 CA THR A 9 3.404 -3.328 7.220 1.00 0.00 C ATOM 78 C THR A 9 3.707 -3.509 5.737 1.00 0.00 C ATOM 79 O THR A 9 3.762 -2.538 4.982 1.00 0.00 O ATOM 80 CB THR A 9 2.034 -2.640 7.372 1.00 0.00 C ATOM 81 OG1 THR A 9 1.674 -2.565 8.755 1.00 0.00 O ATOM 82 CG2 THR A 9 0.960 -3.396 6.603 1.00 0.00 C ATOM 0 HA THR A 9 3.368 -4.305 7.702 1.00 0.00 H new ATOM 0 HB THR A 9 2.111 -1.633 6.962 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.481 -2.440 9.297 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.002 -2.891 6.725 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.222 -3.425 5.545 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.886 -4.414 6.987 1.00 0.00 H new ATOM 90 N SER A 10 3.904 -4.757 5.326 1.00 0.00 N ATOM 91 CA SER A 10 4.206 -5.065 3.933 1.00 0.00 C ATOM 92 C SER A 10 2.927 -5.139 3.104 1.00 0.00 C ATOM 93 O SER A 10 1.923 -5.704 3.539 1.00 0.00 O ATOM 94 CB SER A 10 4.968 -6.388 3.834 1.00 0.00 C ATOM 95 OG SER A 10 4.234 -7.445 4.427 1.00 0.00 O ATOM 0 H SER A 10 3.860 -5.572 5.938 1.00 0.00 H new ATOM 0 HA SER A 10 4.830 -4.264 3.537 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.165 -6.620 2.787 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.935 -6.292 4.327 1.00 0.00 H new ATOM 0 HG SER A 10 4.190 -8.201 3.806 1.00 0.00 H new ATOM 101 N TYR A 11 2.971 -4.564 1.907 1.00 0.00 N ATOM 102 CA TYR A 11 1.817 -4.562 1.017 1.00 0.00 C ATOM 103 C TYR A 11 2.095 -5.383 -0.238 1.00 0.00 C ATOM 104 O TYR A 11 3.216 -5.842 -0.457 1.00 0.00 O ATOM 105 CB TYR A 11 1.447 -3.129 0.631 1.00 0.00 C ATOM 106 CG TYR A 11 0.926 -2.305 1.787 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.696 -2.107 2.927 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.335 -1.725 1.740 1.00 0.00 C ATOM 109 CE1 TYR A 11 1.224 -1.356 3.986 1.00 0.00 C ATOM 110 CE2 TYR A 11 -0.815 -0.971 2.793 1.00 0.00 C ATOM 111 CZ TYR A 11 -0.032 -0.790 3.915 1.00 0.00 C ATOM 112 OH TYR A 11 -0.505 -0.040 4.967 1.00 0.00 O ATOM 0 H TYR A 11 3.794 -4.093 1.531 1.00 0.00 H new ATOM 0 HA TYR A 11 0.980 -5.016 1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.324 -2.637 0.211 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.691 -3.157 -0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.680 -2.548 2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.951 -1.866 0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.835 -1.213 4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.797 -0.526 2.739 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.404 0.288 4.757 1.00 0.00 H new ATOM 122 N MET A 12 1.066 -5.563 -1.060 1.00 0.00 N ATOM 123 CA MET A 12 1.199 -6.327 -2.294 1.00 0.00 C ATOM 124 C MET A 12 1.021 -5.427 -3.513 1.00 0.00 C ATOM 125 O MET A 12 0.206 -4.504 -3.502 1.00 0.00 O ATOM 126 CB MET A 12 0.174 -7.462 -2.330 1.00 0.00 C ATOM 127 CG MET A 12 0.166 -8.233 -3.640 1.00 0.00 C ATOM 128 SD MET A 12 1.315 -9.623 -3.635 1.00 0.00 S ATOM 129 CE MET A 12 2.115 -9.407 -5.223 1.00 0.00 C ATOM 0 H MET A 12 0.131 -5.190 -0.893 1.00 0.00 H new ATOM 0 HA MET A 12 2.202 -6.752 -2.322 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.380 -8.153 -1.513 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.819 -7.049 -2.155 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.842 -8.600 -3.835 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.422 -7.558 -4.456 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.057 -9.955 -5.233 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.466 -9.786 -6.012 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.310 -8.348 -5.391 1.00 0.00 H new ATOM 139 N THR A 13 1.789 -5.700 -4.563 1.00 0.00 N ATOM 140 CA THR A 13 1.717 -4.914 -5.788 1.00 0.00 C ATOM 141 C THR A 13 0.822 -5.587 -6.822 1.00 0.00 C ATOM 142 O THR A 13 1.046 -6.740 -7.194 1.00 0.00 O ATOM 143 CB THR A 13 3.114 -4.697 -6.399 1.00 0.00 C ATOM 144 OG1 THR A 13 3.522 -5.867 -7.117 1.00 0.00 O ATOM 145 CG2 THR A 13 4.135 -4.379 -5.317 1.00 0.00 C ATOM 0 H THR A 13 2.469 -6.460 -4.589 1.00 0.00 H new ATOM 0 HA THR A 13 1.292 -3.947 -5.518 1.00 0.00 H new ATOM 0 HB THR A 13 3.059 -3.851 -7.084 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.183 -5.620 -7.797 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.114 -4.230 -5.773 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.837 -3.472 -4.791 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.186 -5.207 -4.610 1.00 0.00 H new ATOM 153 N CYS A 14 -0.192 -4.863 -7.281 1.00 0.00 N ATOM 154 CA CYS A 14 -1.122 -5.391 -8.273 1.00 0.00 C ATOM 155 C CYS A 14 -0.664 -5.045 -9.686 1.00 0.00 C ATOM 156 O CYS A 14 -1.037 -5.713 -10.651 1.00 0.00 O ATOM 157 CB CYS A 14 -2.527 -4.839 -8.030 1.00 0.00 C ATOM 158 SG CYS A 14 -3.529 -5.838 -6.903 1.00 0.00 S ATOM 0 H CYS A 14 -0.392 -3.908 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.144 -6.476 -8.173 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.444 -3.829 -7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.045 -4.760 -8.986 1.00 0.00 H new ATOM 0 HG CYS A 14 -4.698 -5.289 -6.759 1.00 0.00 H new ATOM 164 N SER A 15 0.145 -3.997 -9.801 1.00 0.00 N ATOM 165 CA SER A 15 0.649 -3.559 -11.097 1.00 0.00 C ATOM 166 C SER A 15 2.101 -3.102 -10.988 1.00 0.00 C ATOM 167 O SER A 15 2.581 -2.775 -9.903 1.00 0.00 O ATOM 168 CB SER A 15 -0.215 -2.422 -11.646 1.00 0.00 C ATOM 169 OG SER A 15 -0.231 -2.433 -13.063 1.00 0.00 O ATOM 0 H SER A 15 0.466 -3.435 -9.012 1.00 0.00 H new ATOM 0 HA SER A 15 0.602 -4.405 -11.783 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.232 -2.518 -11.267 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.168 -1.465 -11.291 1.00 0.00 H new ATOM 0 HG SER A 15 -0.791 -1.698 -13.390 1.00 0.00 H new ATOM 175 N ALA A 16 2.795 -3.083 -12.122 1.00 0.00 N ATOM 176 CA ALA A 16 4.190 -2.665 -12.156 1.00 0.00 C ATOM 177 C ALA A 16 4.308 -1.144 -12.153 1.00 0.00 C ATOM 178 O ALA A 16 3.709 -0.463 -12.985 1.00 0.00 O ATOM 179 CB ALA A 16 4.886 -3.247 -13.378 1.00 0.00 C ATOM 0 H ALA A 16 2.413 -3.352 -13.029 1.00 0.00 H new ATOM 0 HA ALA A 16 4.678 -3.043 -11.258 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.928 -2.926 -13.391 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.842 -4.335 -13.338 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.388 -2.897 -14.282 1.00 0.00 H new ATOM 185 N TYR A 17 5.084 -0.618 -11.211 1.00 0.00 N ATOM 186 CA TYR A 17 5.278 0.823 -11.098 1.00 0.00 C ATOM 187 C TYR A 17 6.645 1.233 -11.637 1.00 0.00 C ATOM 188 O TYR A 17 7.635 0.527 -11.448 1.00 0.00 O ATOM 189 CB TYR A 17 5.140 1.264 -9.640 1.00 0.00 C ATOM 190 CG TYR A 17 5.762 2.612 -9.353 1.00 0.00 C ATOM 191 CD1 TYR A 17 7.130 2.738 -9.147 1.00 0.00 C ATOM 192 CD2 TYR A 17 4.981 3.759 -9.290 1.00 0.00 C ATOM 193 CE1 TYR A 17 7.702 3.968 -8.884 1.00 0.00 C ATOM 194 CE2 TYR A 17 5.545 4.993 -9.029 1.00 0.00 C ATOM 195 CZ TYR A 17 6.906 5.092 -8.826 1.00 0.00 C ATOM 196 OH TYR A 17 7.472 6.319 -8.566 1.00 0.00 O ATOM 0 H TYR A 17 5.588 -1.168 -10.515 1.00 0.00 H new ATOM 0 HA TYR A 17 4.510 1.315 -11.695 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.082 1.298 -9.378 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.603 0.515 -8.997 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.757 1.860 -9.193 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.915 3.685 -9.448 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.767 4.048 -8.725 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.924 5.875 -8.984 1.00 0.00 H new ATOM 0 HH TYR A 17 8.297 6.415 -9.085 1.00 0.00 H new ATOM 206 N GLN A 18 6.689 2.379 -12.309 1.00 0.00 N ATOM 207 CA GLN A 18 7.933 2.883 -12.877 1.00 0.00 C ATOM 208 C GLN A 18 8.512 3.999 -12.013 1.00 0.00 C ATOM 209 O GLN A 18 7.774 4.772 -11.402 1.00 0.00 O ATOM 210 CB GLN A 18 7.700 3.393 -14.300 1.00 0.00 C ATOM 211 CG GLN A 18 8.895 4.127 -14.887 1.00 0.00 C ATOM 212 CD GLN A 18 10.048 3.199 -15.212 1.00 0.00 C ATOM 213 OE1 GLN A 18 9.863 2.157 -15.841 1.00 0.00 O ATOM 214 NE2 GLN A 18 11.248 3.574 -14.784 1.00 0.00 N ATOM 0 H GLN A 18 5.878 2.975 -12.473 1.00 0.00 H new ATOM 0 HA GLN A 18 8.649 2.061 -12.906 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.451 2.549 -14.943 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.838 4.060 -14.301 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.587 4.648 -15.793 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.233 4.886 -14.182 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.355 4.446 -14.266 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.062 2.990 -14.973 1.00 0.00 H new ATOM 223 N LYS A 19 9.838 4.078 -11.967 1.00 0.00 N ATOM 224 CA LYS A 19 10.517 5.100 -11.179 1.00 0.00 C ATOM 225 C LYS A 19 10.988 6.247 -12.067 1.00 0.00 C ATOM 226 O LYS A 19 11.741 6.041 -13.018 1.00 0.00 O ATOM 227 CB LYS A 19 11.710 4.492 -10.438 1.00 0.00 C ATOM 228 CG LYS A 19 12.639 3.690 -11.334 1.00 0.00 C ATOM 229 CD LYS A 19 14.067 3.711 -10.817 1.00 0.00 C ATOM 230 CE LYS A 19 14.706 5.079 -10.998 1.00 0.00 C ATOM 231 NZ LYS A 19 16.141 5.078 -10.601 1.00 0.00 N ATOM 0 H LYS A 19 10.464 3.446 -12.466 1.00 0.00 H new ATOM 0 HA LYS A 19 9.807 5.494 -10.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.278 5.292 -9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.341 3.847 -9.641 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.288 2.660 -11.394 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.611 4.096 -12.345 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.077 3.441 -9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.657 2.960 -11.343 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.618 5.386 -12.040 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.165 5.814 -10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.627 5.879 -11.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.215 5.166 -9.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.585 4.188 -10.906 1.00 0.00 H new ATOM 245 N VAL A 20 10.540 7.458 -11.748 1.00 0.00 N ATOM 246 CA VAL A 20 10.917 8.639 -12.515 1.00 0.00 C ATOM 247 C VAL A 20 12.170 9.291 -11.940 1.00 0.00 C ATOM 248 O VAL A 20 12.947 9.910 -12.665 1.00 0.00 O ATOM 249 CB VAL A 20 9.779 9.676 -12.545 1.00 0.00 C ATOM 250 CG1 VAL A 20 8.543 9.094 -13.213 1.00 0.00 C ATOM 251 CG2 VAL A 20 9.459 10.155 -11.137 1.00 0.00 C ATOM 0 H VAL A 20 9.916 7.646 -10.964 1.00 0.00 H new ATOM 0 HA VAL A 20 11.120 8.304 -13.532 1.00 0.00 H new ATOM 0 HB VAL A 20 10.108 10.534 -13.131 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.750 9.841 -13.225 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.784 8.805 -14.236 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.208 8.218 -12.658 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.653 10.887 -11.176 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.150 9.307 -10.526 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.345 10.614 -10.699 1.00 0.00 H new ATOM 261 N GLN A 21 12.357 9.146 -10.632 1.00 0.00 N ATOM 262 CA GLN A 21 13.516 9.722 -9.959 1.00 0.00 C ATOM 263 C GLN A 21 14.416 8.628 -9.394 1.00 0.00 C ATOM 264 O GLN A 21 13.951 7.537 -9.064 1.00 0.00 O ATOM 265 CB GLN A 21 13.067 10.660 -8.838 1.00 0.00 C ATOM 266 CG GLN A 21 12.054 11.701 -9.284 1.00 0.00 C ATOM 267 CD GLN A 21 12.127 12.975 -8.465 1.00 0.00 C ATOM 268 OE1 GLN A 21 11.498 13.087 -7.413 1.00 0.00 O ATOM 269 NE2 GLN A 21 12.897 13.945 -8.945 1.00 0.00 N ATOM 0 H GLN A 21 11.722 8.636 -10.018 1.00 0.00 H new ATOM 0 HA GLN A 21 14.085 10.292 -10.693 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.635 10.068 -8.031 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.941 11.167 -8.429 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.222 11.939 -10.334 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.051 11.282 -9.208 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.401 13.810 -9.821 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.984 14.825 -8.437 1.00 0.00 H new ATOM 278 N ASP A 22 15.706 8.928 -9.285 1.00 0.00 N ATOM 279 CA ASP A 22 16.671 7.970 -8.759 1.00 0.00 C ATOM 280 C ASP A 22 16.228 7.444 -7.397 1.00 0.00 C ATOM 281 O ASP A 22 16.480 6.289 -7.055 1.00 0.00 O ATOM 282 CB ASP A 22 18.053 8.616 -8.645 1.00 0.00 C ATOM 283 CG ASP A 22 19.177 7.611 -8.799 1.00 0.00 C ATOM 284 OD1 ASP A 22 19.068 6.728 -9.676 1.00 0.00 O ATOM 285 OD2 ASP A 22 20.166 7.707 -8.043 1.00 0.00 O ATOM 0 H ASP A 22 16.107 9.827 -9.554 1.00 0.00 H new ATOM 0 HA ASP A 22 16.727 7.131 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 22 18.154 9.389 -9.407 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.141 9.110 -7.677 1.00 0.00 H new ATOM 290 N SER A 23 15.569 8.301 -6.624 1.00 0.00 N ATOM 291 CA SER A 23 15.095 7.924 -5.297 1.00 0.00 C ATOM 292 C SER A 23 14.056 6.811 -5.387 1.00 0.00 C ATOM 293 O SER A 23 14.155 5.799 -4.694 1.00 0.00 O ATOM 294 CB SER A 23 14.498 9.138 -4.582 1.00 0.00 C ATOM 295 OG SER A 23 15.425 10.209 -4.534 1.00 0.00 O ATOM 0 H SER A 23 15.351 9.260 -6.893 1.00 0.00 H new ATOM 0 HA SER A 23 15.947 7.556 -4.725 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.593 9.459 -5.098 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.206 8.860 -3.569 1.00 0.00 H new ATOM 0 HG SER A 23 15.019 10.973 -4.074 1.00 0.00 H new ATOM 301 N GLU A 24 13.061 7.006 -6.246 1.00 0.00 N ATOM 302 CA GLU A 24 12.003 6.019 -6.426 1.00 0.00 C ATOM 303 C GLU A 24 12.542 4.760 -7.098 1.00 0.00 C ATOM 304 O GLU A 24 13.617 4.777 -7.700 1.00 0.00 O ATOM 305 CB GLU A 24 10.862 6.607 -7.259 1.00 0.00 C ATOM 306 CG GLU A 24 10.098 7.713 -6.550 1.00 0.00 C ATOM 307 CD GLU A 24 9.015 8.323 -7.419 1.00 0.00 C ATOM 308 OE1 GLU A 24 9.115 8.207 -8.659 1.00 0.00 O ATOM 309 OE2 GLU A 24 8.069 8.916 -6.860 1.00 0.00 O ATOM 0 H GLU A 24 12.965 7.838 -6.828 1.00 0.00 H new ATOM 0 HA GLU A 24 11.622 5.749 -5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.268 6.998 -8.192 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.168 5.809 -7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.648 7.314 -5.641 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.795 8.493 -6.244 1.00 0.00 H new ATOM 316 N ILE A 25 11.789 3.671 -6.992 1.00 0.00 N ATOM 317 CA ILE A 25 12.191 2.404 -7.590 1.00 0.00 C ATOM 318 C ILE A 25 11.013 1.724 -8.281 1.00 0.00 C ATOM 319 O ILE A 25 9.878 1.799 -7.812 1.00 0.00 O ATOM 320 CB ILE A 25 12.776 1.444 -6.537 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.693 -0.002 -7.030 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.043 1.601 -5.212 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.353 -0.653 -6.767 1.00 0.00 C ATOM 0 H ILE A 25 10.897 3.640 -6.498 1.00 0.00 H new ATOM 0 HA ILE A 25 12.960 2.634 -8.328 1.00 0.00 H new ATOM 0 HB ILE A 25 13.825 1.695 -6.382 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.895 -0.025 -8.101 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.474 -0.588 -6.546 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.468 0.916 -4.478 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.150 2.626 -4.856 1.00 0.00 H new ATOM 0 HG23 ILE A 25 10.986 1.374 -5.352 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.366 -1.676 -7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.157 -0.662 -5.695 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.569 -0.090 -7.274 1.00 0.00 H new ATOM 335 N SER A 26 11.293 1.061 -9.398 1.00 0.00 N ATOM 336 CA SER A 26 10.257 0.369 -10.156 1.00 0.00 C ATOM 337 C SER A 26 10.223 -1.114 -9.802 1.00 0.00 C ATOM 338 O SER A 26 11.255 -1.786 -9.790 1.00 0.00 O ATOM 339 CB SER A 26 10.494 0.541 -11.658 1.00 0.00 C ATOM 340 OG SER A 26 11.777 0.068 -12.030 1.00 0.00 O ATOM 0 H SER A 26 12.228 0.988 -9.798 1.00 0.00 H new ATOM 0 HA SER A 26 9.295 0.809 -9.894 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.728 0.000 -12.214 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.399 1.593 -11.926 1.00 0.00 H new ATOM 0 HG SER A 26 12.097 -0.572 -11.360 1.00 0.00 H new ATOM 346 N PHE A 27 9.029 -1.620 -9.513 1.00 0.00 N ATOM 347 CA PHE A 27 8.859 -3.024 -9.157 1.00 0.00 C ATOM 348 C PHE A 27 7.830 -3.695 -10.063 1.00 0.00 C ATOM 349 O PHE A 27 6.882 -3.069 -10.538 1.00 0.00 O ATOM 350 CB PHE A 27 8.427 -3.152 -7.694 1.00 0.00 C ATOM 351 CG PHE A 27 7.364 -2.169 -7.295 1.00 0.00 C ATOM 352 CD1 PHE A 27 6.031 -2.417 -7.577 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.699 -0.996 -6.637 1.00 0.00 C ATOM 354 CE1 PHE A 27 5.050 -1.514 -7.210 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.723 -0.090 -6.267 1.00 0.00 C ATOM 356 CZ PHE A 27 5.397 -0.349 -6.555 1.00 0.00 C ATOM 0 H PHE A 27 8.164 -1.079 -9.518 1.00 0.00 H new ATOM 0 HA PHE A 27 9.817 -3.526 -9.292 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.060 -4.163 -7.519 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.298 -3.014 -7.053 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.754 -3.326 -8.090 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.734 -0.788 -6.411 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.014 -1.720 -7.435 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.997 0.820 -5.753 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.633 0.359 -6.268 1.00 0.00 H new ATOM 366 N PRO A 28 8.021 -4.999 -10.310 1.00 0.00 N ATOM 367 CA PRO A 28 7.121 -5.784 -11.160 1.00 0.00 C ATOM 368 C PRO A 28 5.758 -6.005 -10.513 1.00 0.00 C ATOM 369 O PRO A 28 5.561 -5.696 -9.339 1.00 0.00 O ATOM 370 CB PRO A 28 7.858 -7.115 -11.323 1.00 0.00 C ATOM 371 CG PRO A 28 8.727 -7.217 -10.117 1.00 0.00 C ATOM 372 CD PRO A 28 9.130 -5.809 -9.776 1.00 0.00 C ATOM 0 HA PRO A 28 6.909 -5.280 -12.103 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.160 -7.950 -11.379 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.449 -7.131 -12.239 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.192 -7.681 -9.289 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.602 -7.835 -10.318 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.246 -5.673 -8.701 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.081 -5.541 -10.235 1.00 0.00 H new ATOM 380 N ALA A 29 4.821 -6.542 -11.288 1.00 0.00 N ATOM 381 CA ALA A 29 3.477 -6.807 -10.789 1.00 0.00 C ATOM 382 C ALA A 29 3.358 -8.233 -10.263 1.00 0.00 C ATOM 383 O ALA A 29 3.198 -9.178 -11.035 1.00 0.00 O ATOM 384 CB ALA A 29 2.450 -6.558 -11.883 1.00 0.00 C ATOM 0 H ALA A 29 4.968 -6.802 -12.263 1.00 0.00 H new ATOM 0 HA ALA A 29 3.282 -6.125 -9.961 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.451 -6.760 -11.497 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.510 -5.520 -12.209 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.652 -7.216 -12.728 1.00 0.00 H new ATOM 390 N GLY A 30 3.438 -8.382 -8.944 1.00 0.00 N ATOM 391 CA GLY A 30 3.338 -9.697 -8.338 1.00 0.00 C ATOM 392 C GLY A 30 4.395 -9.928 -7.278 1.00 0.00 C ATOM 393 O GLY A 30 4.826 -11.060 -7.057 1.00 0.00 O ATOM 0 H GLY A 30 3.570 -7.615 -8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.350 -9.814 -7.893 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.432 -10.459 -9.112 1.00 0.00 H new ATOM 397 N VAL A 31 4.816 -8.853 -6.619 1.00 0.00 N ATOM 398 CA VAL A 31 5.831 -8.944 -5.576 1.00 0.00 C ATOM 399 C VAL A 31 5.376 -8.237 -4.304 1.00 0.00 C ATOM 400 O VAL A 31 4.396 -7.493 -4.313 1.00 0.00 O ATOM 401 CB VAL A 31 7.168 -8.336 -6.039 1.00 0.00 C ATOM 402 CG1 VAL A 31 7.798 -9.195 -7.124 1.00 0.00 C ATOM 403 CG2 VAL A 31 6.964 -6.910 -6.528 1.00 0.00 C ATOM 0 H VAL A 31 4.470 -7.909 -6.789 1.00 0.00 H new ATOM 0 HA VAL A 31 5.976 -10.004 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 31 7.849 -8.310 -5.188 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.742 -8.750 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.981 -10.196 -6.735 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.123 -9.256 -7.978 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.919 -6.496 -6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.266 -6.909 -7.365 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.560 -6.302 -5.718 1.00 0.00 H new ATOM 413 N GLU A 32 6.097 -8.473 -3.212 1.00 0.00 N ATOM 414 CA GLU A 32 5.766 -7.858 -1.932 1.00 0.00 C ATOM 415 C GLU A 32 6.802 -6.804 -1.552 1.00 0.00 C ATOM 416 O GLU A 32 7.968 -6.895 -1.937 1.00 0.00 O ATOM 417 CB GLU A 32 5.680 -8.923 -0.837 1.00 0.00 C ATOM 418 CG GLU A 32 5.342 -8.360 0.534 1.00 0.00 C ATOM 419 CD GLU A 32 5.369 -9.416 1.621 1.00 0.00 C ATOM 420 OE1 GLU A 32 6.476 -9.868 1.983 1.00 0.00 O ATOM 421 OE2 GLU A 32 4.283 -9.791 2.110 1.00 0.00 O ATOM 0 H GLU A 32 6.913 -9.085 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 32 4.796 -7.370 -2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.925 -9.658 -1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.632 -9.451 -0.779 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.050 -7.570 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.353 -7.903 0.501 1.00 0.00 H new ATOM 428 N VAL A 33 6.368 -5.802 -0.793 1.00 0.00 N ATOM 429 CA VAL A 33 7.256 -4.731 -0.360 1.00 0.00 C ATOM 430 C VAL A 33 6.963 -4.322 1.080 1.00 0.00 C ATOM 431 O VAL A 33 5.932 -4.691 1.641 1.00 0.00 O ATOM 432 CB VAL A 33 7.129 -3.494 -1.269 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.628 -3.808 -2.671 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.689 -3.005 -1.304 1.00 0.00 C ATOM 0 H VAL A 33 5.406 -5.710 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 33 8.273 -5.118 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 33 7.750 -2.698 -0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.530 -2.922 -3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.675 -4.107 -2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.037 -4.620 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.617 -2.131 -1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.046 -3.796 -1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.371 -2.738 -0.296 1.00 0.00 H new ATOM 444 N GLN A 34 7.876 -3.557 1.670 1.00 0.00 N ATOM 445 CA GLN A 34 7.714 -3.099 3.044 1.00 0.00 C ATOM 446 C GLN A 34 7.539 -1.585 3.096 1.00 0.00 C ATOM 447 O GLN A 34 8.408 -0.833 2.653 1.00 0.00 O ATOM 448 CB GLN A 34 8.921 -3.513 3.888 1.00 0.00 C ATOM 449 CG GLN A 34 8.777 -4.887 4.523 1.00 0.00 C ATOM 450 CD GLN A 34 10.109 -5.581 4.722 1.00 0.00 C ATOM 451 OE1 GLN A 34 10.792 -5.928 3.758 1.00 0.00 O ATOM 452 NE2 GLN A 34 10.488 -5.787 5.978 1.00 0.00 N ATOM 0 H GLN A 34 8.734 -3.242 1.218 1.00 0.00 H new ATOM 0 HA GLN A 34 6.817 -3.565 3.452 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.813 -3.503 3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.075 -2.773 4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.276 -4.787 5.486 1.00 0.00 H new ATOM 0 HG3 GLN A 34 8.138 -5.508 3.895 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.891 -5.483 6.747 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.376 -6.249 6.173 1.00 0.00 H new ATOM 461 N VAL A 35 6.410 -1.142 3.640 1.00 0.00 N ATOM 462 CA VAL A 35 6.121 0.282 3.750 1.00 0.00 C ATOM 463 C VAL A 35 6.788 0.885 4.981 1.00 0.00 C ATOM 464 O VAL A 35 6.352 0.657 6.111 1.00 0.00 O ATOM 465 CB VAL A 35 4.604 0.544 3.821 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.325 2.033 3.955 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.907 -0.030 2.597 1.00 0.00 C ATOM 0 H VAL A 35 5.680 -1.750 4.012 1.00 0.00 H new ATOM 0 HA VAL A 35 6.522 0.756 2.854 1.00 0.00 H new ATOM 0 HB VAL A 35 4.207 0.044 4.704 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.249 2.199 4.004 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.792 2.410 4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.734 2.559 3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.836 0.164 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.306 0.439 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.079 -1.105 2.551 1.00 0.00 H new ATOM 477 N LEU A 36 7.846 1.655 4.757 1.00 0.00 N ATOM 478 CA LEU A 36 8.575 2.292 5.848 1.00 0.00 C ATOM 479 C LEU A 36 7.890 3.585 6.279 1.00 0.00 C ATOM 480 O LEU A 36 7.593 3.778 7.457 1.00 0.00 O ATOM 481 CB LEU A 36 10.016 2.581 5.426 1.00 0.00 C ATOM 482 CG LEU A 36 10.769 1.423 4.769 1.00 0.00 C ATOM 483 CD1 LEU A 36 12.025 1.927 4.077 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.116 0.360 5.801 1.00 0.00 C ATOM 0 H LEU A 36 8.219 1.854 3.829 1.00 0.00 H new ATOM 0 HA LEU A 36 8.582 1.606 6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.009 3.423 4.733 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.575 2.898 6.307 1.00 0.00 H new ATOM 0 HG LEU A 36 10.121 0.973 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.547 1.089 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 36 11.752 2.651 3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.678 2.403 4.809 1.00 0.00 H new ATOM 0 HD21 LEU A 36 11.651 -0.456 5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.745 0.797 6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.200 -0.023 6.251 1.00 0.00 H new ATOM 496 N GLU A 37 7.640 4.466 5.315 1.00 0.00 N ATOM 497 CA GLU A 37 6.988 5.740 5.595 1.00 0.00 C ATOM 498 C GLU A 37 5.709 5.888 4.776 1.00 0.00 C ATOM 499 O GLU A 37 5.547 5.250 3.735 1.00 0.00 O ATOM 500 CB GLU A 37 7.938 6.901 5.293 1.00 0.00 C ATOM 501 CG GLU A 37 7.687 8.130 6.150 1.00 0.00 C ATOM 502 CD GLU A 37 7.844 7.850 7.632 1.00 0.00 C ATOM 503 OE1 GLU A 37 8.828 7.180 8.009 1.00 0.00 O ATOM 504 OE2 GLU A 37 6.983 8.303 8.415 1.00 0.00 O ATOM 0 H GLU A 37 7.879 4.321 4.334 1.00 0.00 H new ATOM 0 HA GLU A 37 6.726 5.760 6.653 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.965 6.568 5.442 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.841 7.175 4.242 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.379 8.920 5.858 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.680 8.502 5.959 1.00 0.00 H new ATOM 511 N LYS A 38 4.803 6.734 5.253 1.00 0.00 N ATOM 512 CA LYS A 38 3.538 6.969 4.567 1.00 0.00 C ATOM 513 C LYS A 38 3.195 8.455 4.551 1.00 0.00 C ATOM 514 O LYS A 38 3.154 9.102 5.597 1.00 0.00 O ATOM 515 CB LYS A 38 2.413 6.182 5.244 1.00 0.00 C ATOM 516 CG LYS A 38 2.447 4.693 4.944 1.00 0.00 C ATOM 517 CD LYS A 38 1.102 4.040 5.214 1.00 0.00 C ATOM 518 CE LYS A 38 1.179 2.527 5.077 1.00 0.00 C ATOM 519 NZ LYS A 38 1.908 1.904 6.217 1.00 0.00 N ATOM 0 H LYS A 38 4.921 7.269 6.113 1.00 0.00 H new ATOM 0 HA LYS A 38 3.643 6.628 3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.476 6.328 6.322 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.453 6.587 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.726 4.537 3.902 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.214 4.215 5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.766 4.299 6.218 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.360 4.432 4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.171 2.115 5.022 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.679 2.272 4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.852 0.868 6.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.905 2.199 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.477 2.209 7.113 1.00 0.00 H new ATOM 533 N GLN A 39 2.949 8.988 3.359 1.00 0.00 N ATOM 534 CA GLN A 39 2.608 10.398 3.208 1.00 0.00 C ATOM 535 C GLN A 39 1.098 10.587 3.117 1.00 0.00 C ATOM 536 O GLN A 39 0.454 10.078 2.201 1.00 0.00 O ATOM 537 CB GLN A 39 3.282 10.977 1.963 1.00 0.00 C ATOM 538 CG GLN A 39 4.799 11.029 2.061 1.00 0.00 C ATOM 539 CD GLN A 39 5.401 12.126 1.205 1.00 0.00 C ATOM 540 OE1 GLN A 39 6.105 11.854 0.232 1.00 0.00 O ATOM 541 NE2 GLN A 39 5.127 13.375 1.565 1.00 0.00 N ATOM 0 H GLN A 39 2.979 8.465 2.484 1.00 0.00 H new ATOM 0 HA GLN A 39 2.969 10.929 4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.002 10.378 1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 39 2.903 11.984 1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.087 11.185 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.212 10.067 1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.539 13.554 2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.505 14.155 1.028 1.00 0.00 H new ATOM 550 N GLU A 40 0.539 11.321 4.075 1.00 0.00 N ATOM 551 CA GLU A 40 -0.896 11.575 4.102 1.00 0.00 C ATOM 552 C GLU A 40 -1.453 11.703 2.687 1.00 0.00 C ATOM 553 O GLU A 40 -2.558 11.243 2.400 1.00 0.00 O ATOM 554 CB GLU A 40 -1.196 12.847 4.897 1.00 0.00 C ATOM 555 CG GLU A 40 -1.099 12.662 6.402 1.00 0.00 C ATOM 556 CD GLU A 40 -1.586 13.874 7.172 1.00 0.00 C ATOM 557 OE1 GLU A 40 -1.206 15.004 6.802 1.00 0.00 O ATOM 558 OE2 GLU A 40 -2.348 13.692 8.145 1.00 0.00 O ATOM 0 H GLU A 40 1.058 11.749 4.841 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.380 10.728 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.502 13.629 4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.198 13.194 4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.684 11.791 6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.063 12.456 6.673 1.00 0.00 H new ATOM 565 N SER A 41 -0.680 12.333 1.808 1.00 0.00 N ATOM 566 CA SER A 41 -1.097 12.526 0.424 1.00 0.00 C ATOM 567 C SER A 41 -1.582 11.214 -0.185 1.00 0.00 C ATOM 568 O SER A 41 -2.734 11.097 -0.599 1.00 0.00 O ATOM 569 CB SER A 41 0.058 13.091 -0.405 1.00 0.00 C ATOM 570 OG SER A 41 0.538 14.303 0.150 1.00 0.00 O ATOM 0 H SER A 41 0.238 12.718 2.030 1.00 0.00 H new ATOM 0 HA SER A 41 -1.923 13.238 0.415 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.867 12.362 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.275 13.263 -1.429 1.00 0.00 H new ATOM 0 HG SER A 41 1.277 14.643 -0.397 1.00 0.00 H new ATOM 576 N GLY A 42 -0.691 10.228 -0.237 1.00 0.00 N ATOM 577 CA GLY A 42 -1.045 8.937 -0.798 1.00 0.00 C ATOM 578 C GLY A 42 0.172 8.094 -1.125 1.00 0.00 C ATOM 579 O GLY A 42 0.095 6.866 -1.148 1.00 0.00 O ATOM 0 H GLY A 42 0.269 10.300 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.677 8.398 -0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.634 9.087 -1.703 1.00 0.00 H new ATOM 583 N TRP A 43 1.296 8.754 -1.379 1.00 0.00 N ATOM 584 CA TRP A 43 2.534 8.056 -1.708 1.00 0.00 C ATOM 585 C TRP A 43 3.209 7.523 -0.449 1.00 0.00 C ATOM 586 O TRP A 43 3.409 8.259 0.518 1.00 0.00 O ATOM 587 CB TRP A 43 3.486 8.990 -2.456 1.00 0.00 C ATOM 588 CG TRP A 43 3.030 9.313 -3.847 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.905 10.000 -4.202 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.689 8.960 -5.068 1.00 0.00 C ATOM 591 NE1 TRP A 43 1.824 10.095 -5.571 1.00 0.00 N ATOM 592 CE2 TRP A 43 2.907 9.466 -6.125 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.864 8.267 -5.372 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.263 9.298 -7.461 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.216 8.102 -6.698 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.419 8.616 -7.729 1.00 0.00 C ATOM 0 H TRP A 43 1.376 9.771 -1.364 1.00 0.00 H new ATOM 0 HA TRP A 43 2.286 7.211 -2.350 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.592 9.917 -1.892 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.473 8.530 -2.502 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.184 10.409 -3.509 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.078 10.559 -6.090 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.486 7.868 -4.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.649 9.692 -8.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.122 7.567 -6.944 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.723 8.471 -8.755 1.00 0.00 H new ATOM 607 N TRP A 44 3.559 6.242 -0.469 1.00 0.00 N ATOM 608 CA TRP A 44 4.214 5.612 0.672 1.00 0.00 C ATOM 609 C TRP A 44 5.611 5.128 0.300 1.00 0.00 C ATOM 610 O TRP A 44 5.842 4.670 -0.819 1.00 0.00 O ATOM 611 CB TRP A 44 3.374 4.440 1.184 1.00 0.00 C ATOM 612 CG TRP A 44 1.949 4.808 1.466 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.460 6.059 1.716 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.830 3.917 1.529 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.104 5.999 1.931 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.307 4.697 1.821 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.677 2.538 1.366 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.576 4.140 1.953 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.583 1.987 1.498 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.697 2.787 1.788 1.00 0.00 C ATOM 0 H TRP A 44 3.401 5.620 -1.262 1.00 0.00 H new ATOM 0 HA TRP A 44 4.307 6.357 1.462 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.395 3.638 0.446 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.827 4.048 2.094 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.052 6.962 1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.499 6.795 2.139 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.529 1.914 1.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.435 4.754 2.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.712 0.922 1.376 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.669 2.327 1.883 1.00 0.00 H new ATOM 631 N TYR A 45 6.539 5.233 1.244 1.00 0.00 N ATOM 632 CA TYR A 45 7.915 4.808 1.014 1.00 0.00 C ATOM 633 C TYR A 45 8.060 3.302 1.211 1.00 0.00 C ATOM 634 O TYR A 45 8.051 2.808 2.338 1.00 0.00 O ATOM 635 CB TYR A 45 8.865 5.551 1.955 1.00 0.00 C ATOM 636 CG TYR A 45 10.293 5.597 1.462 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.591 6.044 0.180 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.344 5.193 2.276 1.00 0.00 C ATOM 639 CE1 TYR A 45 11.895 6.087 -0.276 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.650 5.235 1.829 1.00 0.00 C ATOM 641 CZ TYR A 45 12.921 5.682 0.552 1.00 0.00 C ATOM 642 OH TYR A 45 14.221 5.724 0.103 1.00 0.00 O ATOM 0 H TYR A 45 6.364 5.609 2.176 1.00 0.00 H new ATOM 0 HA TYR A 45 8.175 5.048 -0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.504 6.570 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.843 5.071 2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.790 6.363 -0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.136 4.840 3.275 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.109 6.436 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.455 4.920 2.476 1.00 0.00 H new ATOM 0 HH TYR A 45 14.281 5.279 -0.768 1.00 0.00 H new ATOM 652 N VAL A 46 8.195 2.578 0.104 1.00 0.00 N ATOM 653 CA VAL A 46 8.345 1.128 0.153 1.00 0.00 C ATOM 654 C VAL A 46 9.800 0.719 -0.041 1.00 0.00 C ATOM 655 O VAL A 46 10.643 1.539 -0.408 1.00 0.00 O ATOM 656 CB VAL A 46 7.482 0.439 -0.920 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.038 0.326 -0.453 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.567 1.194 -2.238 1.00 0.00 C ATOM 0 H VAL A 46 8.204 2.972 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 46 8.010 0.808 1.140 1.00 0.00 H new ATOM 0 HB VAL A 46 7.867 -0.568 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.443 -0.163 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.997 -0.262 0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.638 1.322 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.951 0.693 -2.985 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.209 2.214 -2.097 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.602 1.217 -2.578 1.00 0.00 H new ATOM 668 N ARG A 47 10.089 -0.554 0.206 1.00 0.00 N ATOM 669 CA ARG A 47 11.444 -1.073 0.060 1.00 0.00 C ATOM 670 C ARG A 47 11.450 -2.347 -0.781 1.00 0.00 C ATOM 671 O ARG A 47 10.782 -3.326 -0.448 1.00 0.00 O ATOM 672 CB ARG A 47 12.058 -1.352 1.433 1.00 0.00 C ATOM 673 CG ARG A 47 13.425 -2.013 1.366 1.00 0.00 C ATOM 674 CD ARG A 47 13.739 -2.773 2.645 1.00 0.00 C ATOM 675 NE ARG A 47 14.406 -1.929 3.633 1.00 0.00 N ATOM 676 CZ ARG A 47 15.695 -1.611 3.577 1.00 0.00 C ATOM 677 NH1 ARG A 47 16.451 -2.063 2.586 1.00 0.00 N ATOM 678 NH2 ARG A 47 16.230 -0.838 4.514 1.00 0.00 N ATOM 0 H ARG A 47 9.403 -1.246 0.508 1.00 0.00 H new ATOM 0 HA ARG A 47 12.042 -0.318 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.144 -0.413 1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.382 -1.991 2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.459 -2.697 0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.189 -1.255 1.195 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.815 -3.167 3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.373 -3.629 2.412 1.00 0.00 H new ATOM 0 HE ARG A 47 13.852 -1.564 4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 47 16.043 -2.657 1.864 1.00 0.00 H new ATOM 0 HH12 ARG A 47 17.440 -1.817 2.546 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.652 -0.488 5.278 1.00 0.00 H new ATOM 0 HH22 ARG A 47 17.220 -0.594 4.470 1.00 0.00 H new ATOM 692 N PHE A 48 12.209 -2.326 -1.871 1.00 0.00 N ATOM 693 CA PHE A 48 12.301 -3.479 -2.760 1.00 0.00 C ATOM 694 C PHE A 48 13.734 -4.001 -2.827 1.00 0.00 C ATOM 695 O PHE A 48 14.604 -3.381 -3.435 1.00 0.00 O ATOM 696 CB PHE A 48 11.816 -3.107 -4.163 1.00 0.00 C ATOM 697 CG PHE A 48 11.685 -4.287 -5.084 1.00 0.00 C ATOM 698 CD1 PHE A 48 12.781 -4.756 -5.790 1.00 0.00 C ATOM 699 CD2 PHE A 48 10.466 -4.926 -5.243 1.00 0.00 C ATOM 700 CE1 PHE A 48 12.664 -5.842 -6.638 1.00 0.00 C ATOM 701 CE2 PHE A 48 10.343 -6.012 -6.089 1.00 0.00 C ATOM 702 CZ PHE A 48 11.443 -6.470 -6.788 1.00 0.00 C ATOM 0 H PHE A 48 12.769 -1.524 -2.160 1.00 0.00 H new ATOM 0 HA PHE A 48 11.664 -4.268 -2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.850 -2.608 -4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.510 -2.390 -4.601 1.00 0.00 H new ATOM 0 HD1 PHE A 48 13.738 -4.268 -5.677 1.00 0.00 H new ATOM 0 HD2 PHE A 48 9.602 -4.572 -4.700 1.00 0.00 H new ATOM 0 HE1 PHE A 48 13.526 -6.199 -7.182 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.388 -6.502 -6.204 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.348 -7.318 -7.451 1.00 0.00 H new ATOM 712 N GLY A 49 13.969 -5.147 -2.194 1.00 0.00 N ATOM 713 CA GLY A 49 15.297 -5.733 -2.193 1.00 0.00 C ATOM 714 C GLY A 49 16.290 -4.918 -1.388 1.00 0.00 C ATOM 715 O GLY A 49 16.238 -4.903 -0.159 1.00 0.00 O ATOM 0 H GLY A 49 13.265 -5.679 -1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 49 15.245 -6.742 -1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.652 -5.822 -3.220 1.00 0.00 H new ATOM 719 N GLU A 50 17.198 -4.240 -2.084 1.00 0.00 N ATOM 720 CA GLU A 50 18.208 -3.421 -1.425 1.00 0.00 C ATOM 721 C GLU A 50 18.051 -1.952 -1.805 1.00 0.00 C ATOM 722 O GLU A 50 19.036 -1.228 -1.955 1.00 0.00 O ATOM 723 CB GLU A 50 19.611 -3.907 -1.795 1.00 0.00 C ATOM 724 CG GLU A 50 20.721 -3.194 -1.041 1.00 0.00 C ATOM 725 CD GLU A 50 21.995 -4.013 -0.967 1.00 0.00 C ATOM 726 OE1 GLU A 50 22.826 -3.902 -1.894 1.00 0.00 O ATOM 727 OE2 GLU A 50 22.162 -4.764 0.016 1.00 0.00 O ATOM 0 H GLU A 50 17.254 -4.242 -3.102 1.00 0.00 H new ATOM 0 HA GLU A 50 18.070 -3.516 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.679 -4.977 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.764 -3.769 -2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 50 20.933 -2.242 -1.528 1.00 0.00 H new ATOM 0 HG3 GLU A 50 20.381 -2.966 -0.031 1.00 0.00 H new ATOM 734 N LEU A 51 16.805 -1.517 -1.960 1.00 0.00 N ATOM 735 CA LEU A 51 16.517 -0.134 -2.323 1.00 0.00 C ATOM 736 C LEU A 51 15.185 0.318 -1.732 1.00 0.00 C ATOM 737 O LEU A 51 14.402 -0.498 -1.247 1.00 0.00 O ATOM 738 CB LEU A 51 16.490 0.019 -3.845 1.00 0.00 C ATOM 739 CG LEU A 51 17.751 -0.427 -4.587 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.448 -0.667 -6.058 1.00 0.00 C ATOM 741 CD2 LEU A 51 18.856 0.607 -4.430 1.00 0.00 C ATOM 0 H LEU A 51 15.978 -2.102 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 51 17.307 0.495 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.644 -0.550 -4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.305 1.067 -4.082 1.00 0.00 H new ATOM 0 HG LEU A 51 18.094 -1.365 -4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 51 18.357 -0.984 -6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 51 16.690 -1.444 -6.151 1.00 0.00 H new ATOM 0 HD13 LEU A 51 17.080 0.255 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.745 0.273 -4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 51 18.523 1.560 -4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 51 19.092 0.729 -3.373 1.00 0.00 H new ATOM 753 N GLU A 52 14.936 1.623 -1.778 1.00 0.00 N ATOM 754 CA GLU A 52 13.698 2.183 -1.248 1.00 0.00 C ATOM 755 C GLU A 52 13.182 3.306 -2.143 1.00 0.00 C ATOM 756 O GLU A 52 13.885 4.281 -2.401 1.00 0.00 O ATOM 757 CB GLU A 52 13.917 2.707 0.173 1.00 0.00 C ATOM 758 CG GLU A 52 14.317 1.628 1.165 1.00 0.00 C ATOM 759 CD GLU A 52 15.019 2.189 2.386 1.00 0.00 C ATOM 760 OE1 GLU A 52 15.714 3.217 2.249 1.00 0.00 O ATOM 761 OE2 GLU A 52 14.873 1.601 3.478 1.00 0.00 O ATOM 0 H GLU A 52 15.574 2.312 -2.176 1.00 0.00 H new ATOM 0 HA GLU A 52 12.951 1.390 -1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 52 14.690 3.475 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.001 3.186 0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.428 1.082 1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 52 14.973 0.911 0.671 1.00 0.00 H new ATOM 768 N GLY A 53 11.946 3.160 -2.613 1.00 0.00 N ATOM 769 CA GLY A 53 11.356 4.168 -3.473 1.00 0.00 C ATOM 770 C GLY A 53 9.951 4.544 -3.047 1.00 0.00 C ATOM 771 O GLY A 53 9.258 3.755 -2.406 1.00 0.00 O ATOM 0 H GLY A 53 11.344 2.361 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.984 5.059 -3.468 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.335 3.799 -4.498 1.00 0.00 H new ATOM 775 N TRP A 54 9.531 5.753 -3.402 1.00 0.00 N ATOM 776 CA TRP A 54 8.199 6.233 -3.051 1.00 0.00 C ATOM 777 C TRP A 54 7.170 5.788 -4.083 1.00 0.00 C ATOM 778 O TRP A 54 7.169 6.265 -5.218 1.00 0.00 O ATOM 779 CB TRP A 54 8.198 7.758 -2.936 1.00 0.00 C ATOM 780 CG TRP A 54 9.024 8.268 -1.794 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.341 8.629 -1.833 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.590 8.472 -0.446 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.751 9.046 -0.589 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.695 8.959 0.279 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.374 8.293 0.220 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.619 9.267 1.635 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.300 8.598 1.566 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.416 9.081 2.261 1.00 0.00 C ATOM 0 H TRP A 54 10.093 6.419 -3.932 1.00 0.00 H new ATOM 0 HA TRP A 54 7.928 5.803 -2.087 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.573 8.186 -3.866 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.172 8.106 -2.817 1.00 0.00 H new ATOM 0 HD1 TRP A 54 10.968 8.592 -2.712 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.689 9.368 -0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.508 7.923 -0.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.478 9.639 2.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.366 8.462 2.091 1.00 0.00 H new ATOM 0 HH2 TRP A 54 8.326 9.311 3.312 1.00 0.00 H new ATOM 799 N ALA A 55 6.294 4.871 -3.683 1.00 0.00 N ATOM 800 CA ALA A 55 5.258 4.364 -4.575 1.00 0.00 C ATOM 801 C ALA A 55 3.872 4.791 -4.105 1.00 0.00 C ATOM 802 O ALA A 55 3.597 4.884 -2.908 1.00 0.00 O ATOM 803 CB ALA A 55 5.341 2.847 -4.670 1.00 0.00 C ATOM 0 H ALA A 55 6.281 4.464 -2.748 1.00 0.00 H new ATOM 0 HA ALA A 55 5.424 4.790 -5.565 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.562 2.481 -5.339 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.318 2.560 -5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.203 2.412 -3.680 1.00 0.00 H new ATOM 809 N PRO A 56 2.977 5.059 -5.067 1.00 0.00 N ATOM 810 CA PRO A 56 1.604 5.482 -4.775 1.00 0.00 C ATOM 811 C PRO A 56 0.767 4.359 -4.173 1.00 0.00 C ATOM 812 O PRO A 56 0.995 3.182 -4.456 1.00 0.00 O ATOM 813 CB PRO A 56 1.056 5.881 -6.147 1.00 0.00 C ATOM 814 CG PRO A 56 1.866 5.097 -7.121 1.00 0.00 C ATOM 815 CD PRO A 56 3.236 4.970 -6.513 1.00 0.00 C ATOM 0 HA PRO A 56 1.573 6.285 -4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.005 5.645 -6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.159 6.953 -6.318 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.424 4.116 -7.296 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.912 5.602 -8.086 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.708 4.024 -6.779 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.901 5.764 -6.852 1.00 0.00 H new ATOM 823 N SER A 57 -0.202 4.729 -3.342 1.00 0.00 N ATOM 824 CA SER A 57 -1.072 3.751 -2.698 1.00 0.00 C ATOM 825 C SER A 57 -2.020 3.117 -3.711 1.00 0.00 C ATOM 826 O SER A 57 -2.453 1.976 -3.544 1.00 0.00 O ATOM 827 CB SER A 57 -1.874 4.412 -1.575 1.00 0.00 C ATOM 828 OG SER A 57 -2.930 3.573 -1.141 1.00 0.00 O ATOM 0 H SER A 57 -0.405 5.699 -3.099 1.00 0.00 H new ATOM 0 HA SER A 57 -0.445 2.967 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.215 4.636 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 57 -2.280 5.362 -1.924 1.00 0.00 H new ATOM 0 HG SER A 57 -2.728 3.229 -0.246 1.00 0.00 H new ATOM 834 N HIS A 58 -2.340 3.865 -4.762 1.00 0.00 N ATOM 835 CA HIS A 58 -3.237 3.377 -5.803 1.00 0.00 C ATOM 836 C HIS A 58 -2.740 2.050 -6.370 1.00 0.00 C ATOM 837 O HIS A 58 -3.534 1.166 -6.694 1.00 0.00 O ATOM 838 CB HIS A 58 -3.360 4.409 -6.925 1.00 0.00 C ATOM 839 CG HIS A 58 -3.614 5.800 -6.432 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.633 6.591 -5.873 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.747 6.542 -6.420 1.00 0.00 C ATOM 842 CE1 HIS A 58 -3.151 7.759 -5.536 1.00 0.00 C ATOM 843 NE2 HIS A 58 -4.433 7.755 -5.857 1.00 0.00 N ATOM 0 H HIS A 58 -1.991 4.811 -4.915 1.00 0.00 H new ATOM 0 HA HIS A 58 -4.219 3.217 -5.357 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.444 4.403 -7.515 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -4.171 4.115 -7.591 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.717 6.237 -6.785 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.617 8.578 -5.076 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -5.083 8.527 -5.711 1.00 0.00 H new ATOM 852 N TYR A 59 -1.424 1.918 -6.488 1.00 0.00 N ATOM 853 CA TYR A 59 -0.822 0.700 -7.018 1.00 0.00 C ATOM 854 C TYR A 59 -0.729 -0.376 -5.940 1.00 0.00 C ATOM 855 O TYR A 59 -1.033 -1.544 -6.185 1.00 0.00 O ATOM 856 CB TYR A 59 0.569 0.997 -7.580 1.00 0.00 C ATOM 857 CG TYR A 59 0.547 1.801 -8.860 1.00 0.00 C ATOM 858 CD1 TYR A 59 0.006 3.081 -8.889 1.00 0.00 C ATOM 859 CD2 TYR A 59 1.065 1.282 -10.039 1.00 0.00 C ATOM 860 CE1 TYR A 59 -0.018 3.820 -10.056 1.00 0.00 C ATOM 861 CE2 TYR A 59 1.047 2.014 -11.211 1.00 0.00 C ATOM 862 CZ TYR A 59 0.504 3.282 -11.214 1.00 0.00 C ATOM 863 OH TYR A 59 0.483 4.014 -12.380 1.00 0.00 O ATOM 0 H TYR A 59 -0.753 2.639 -6.224 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.459 0.329 -7.821 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.146 1.539 -6.831 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.087 0.055 -7.761 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.403 3.505 -7.984 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.489 0.289 -10.040 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.443 4.813 -10.062 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.456 1.596 -12.119 1.00 0.00 H new ATOM 0 HH TYR A 59 0.890 3.491 -13.102 1.00 0.00 H new ATOM 873 N LEU A 60 -0.308 0.027 -4.747 1.00 0.00 N ATOM 874 CA LEU A 60 -0.175 -0.901 -3.629 1.00 0.00 C ATOM 875 C LEU A 60 -1.538 -1.425 -3.191 1.00 0.00 C ATOM 876 O LEU A 60 -2.541 -0.714 -3.262 1.00 0.00 O ATOM 877 CB LEU A 60 0.523 -0.217 -2.452 1.00 0.00 C ATOM 878 CG LEU A 60 1.942 0.289 -2.715 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.340 1.327 -1.678 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.929 -0.870 -2.718 1.00 0.00 C ATOM 0 H LEU A 60 -0.053 0.990 -4.528 1.00 0.00 H new ATOM 0 HA LEU A 60 0.429 -1.745 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.089 0.627 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.558 -0.919 -1.618 1.00 0.00 H new ATOM 0 HG LEU A 60 1.962 0.761 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.353 1.675 -1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.650 2.170 -1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.303 0.881 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.934 -0.492 -2.907 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.905 -1.370 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.655 -1.579 -3.500 1.00 0.00 H new ATOM 892 N VAL A 61 -1.568 -2.674 -2.736 1.00 0.00 N ATOM 893 CA VAL A 61 -2.808 -3.293 -2.283 1.00 0.00 C ATOM 894 C VAL A 61 -3.047 -3.025 -0.802 1.00 0.00 C ATOM 895 O VAL A 61 -2.274 -3.463 0.052 1.00 0.00 O ATOM 896 CB VAL A 61 -2.796 -4.815 -2.523 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.013 -5.466 -1.884 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.741 -5.118 -4.013 1.00 0.00 C ATOM 0 H VAL A 61 -0.748 -3.277 -2.671 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.615 -2.847 -2.865 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.903 -5.232 -2.057 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.987 -6.541 -2.064 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.005 -5.278 -0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.920 -5.047 -2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.733 -6.197 -4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.614 -4.689 -4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.836 -4.685 -4.439 1.00 0.00 H new