USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -4.74 X(o=-4.7,f=-4.5!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0211 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 81:sc= 1.16 USER MOD Single : A 21 THR OG1 : rot -100:sc= -0.936 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.35 USER MOD Single : A 26 SER OG : rot -3:sc= 1.12 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -1:sc= 0.998 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.830 10.521 1.081 1.00 0.00 N ATOM 43 CA CYS A 4 -9.110 9.708 0.108 1.00 0.00 C ATOM 44 C CYS A 4 -7.690 9.421 0.584 1.00 0.00 C ATOM 45 O CYS A 4 -7.295 9.828 1.676 1.00 0.00 O ATOM 46 CB CYS A 4 -9.071 10.414 -1.248 1.00 0.00 C ATOM 47 SG CYS A 4 -10.669 10.438 -2.121 1.00 0.00 S ATOM 0 HA CYS A 4 -9.638 8.760 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.734 11.440 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.331 9.923 -1.880 1.00 0.00 H new ATOM 52 N THR A 5 -6.926 8.718 -0.245 1.00 0.00 N ATOM 53 CA THR A 5 -5.548 8.376 0.088 1.00 0.00 C ATOM 54 C THR A 5 -4.654 8.467 -1.144 1.00 0.00 C ATOM 55 O THR A 5 -4.792 7.683 -2.083 1.00 0.00 O ATOM 56 CB THR A 5 -5.479 6.968 0.680 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.366 6.095 0.004 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.824 6.921 2.153 1.00 0.00 C ATOM 0 H THR A 5 -7.238 8.374 -1.153 1.00 0.00 H new ATOM 0 HA THR A 5 -5.190 9.091 0.829 1.00 0.00 H new ATOM 0 HB THR A 5 -4.443 6.653 0.555 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.306 5.199 0.396 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.756 5.893 2.510 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.126 7.546 2.710 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.839 7.290 2.301 1.00 0.00 H new ATOM 66 N THR A 6 -3.737 9.429 -1.134 1.00 0.00 N ATOM 67 CA THR A 6 -2.820 9.622 -2.251 1.00 0.00 C ATOM 68 C THR A 6 -1.446 9.042 -1.932 1.00 0.00 C ATOM 69 O THR A 6 -0.706 9.587 -1.112 1.00 0.00 O ATOM 70 CB THR A 6 -2.695 11.109 -2.585 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.715 11.892 -1.405 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.799 11.613 -3.489 1.00 0.00 C ATOM 0 H THR A 6 -3.609 10.087 -0.365 1.00 0.00 H new ATOM 0 HA THR A 6 -3.224 9.096 -3.116 1.00 0.00 H new ATOM 0 HB THR A 6 -1.744 11.209 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.632 12.840 -1.640 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.651 12.675 -3.687 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.779 11.062 -4.429 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.763 11.466 -3.003 1.00 0.00 H new ATOM 80 N GLY A 7 -1.113 7.932 -2.582 1.00 0.00 N ATOM 81 CA GLY A 7 0.168 7.293 -2.352 1.00 0.00 C ATOM 82 C GLY A 7 0.339 6.023 -3.166 1.00 0.00 C ATOM 83 O GLY A 7 -0.319 5.849 -4.192 1.00 0.00 O ATOM 0 H GLY A 7 -1.709 7.463 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.968 7.990 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.268 7.058 -1.292 1.00 0.00 H new ATOM 87 N PRO A 8 1.227 5.112 -2.733 1.00 0.00 N ATOM 88 CA PRO A 8 1.480 3.856 -3.438 1.00 0.00 C ATOM 89 C PRO A 8 0.471 2.765 -3.087 1.00 0.00 C ATOM 90 O PRO A 8 -0.011 2.048 -3.963 1.00 0.00 O ATOM 91 CB PRO A 8 2.871 3.473 -2.944 1.00 0.00 C ATOM 92 CG PRO A 8 2.934 4.006 -1.552 1.00 0.00 C ATOM 93 CD PRO A 8 2.063 5.239 -1.523 1.00 0.00 C ATOM 0 HA PRO A 8 1.398 3.967 -4.519 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.015 2.393 -2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.649 3.909 -3.571 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.579 3.264 -0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.960 4.250 -1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.455 5.277 -0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.660 6.151 -1.544 1.00 0.00 H new ATOM 101 N CYS A 9 0.162 2.640 -1.800 1.00 0.00 N ATOM 102 CA CYS A 9 -0.782 1.628 -1.336 1.00 0.00 C ATOM 103 C CYS A 9 -2.202 2.188 -1.259 1.00 0.00 C ATOM 104 O CYS A 9 -2.913 1.978 -0.276 1.00 0.00 O ATOM 105 CB CYS A 9 -0.349 1.092 0.032 1.00 0.00 C ATOM 106 SG CYS A 9 0.302 -0.609 -0.009 1.00 0.00 S ATOM 0 H CYS A 9 0.551 3.226 -1.061 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.782 0.810 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.414 1.752 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.201 1.127 0.711 1.00 0.00 H new ATOM 111 N CYS A 10 -2.614 2.895 -2.305 1.00 0.00 N ATOM 112 CA CYS A 10 -3.950 3.476 -2.354 1.00 0.00 C ATOM 113 C CYS A 10 -4.259 4.023 -3.743 1.00 0.00 C ATOM 114 O CYS A 10 -3.561 4.903 -4.247 1.00 0.00 O ATOM 115 CB CYS A 10 -4.093 4.582 -1.307 1.00 0.00 C ATOM 116 SG CYS A 10 -2.723 5.782 -1.295 1.00 0.00 S ATOM 0 H CYS A 10 -2.043 3.079 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.667 2.686 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.027 5.116 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.169 4.125 -0.320 1.00 0.00 H new ATOM 121 N ARG A 11 -5.312 3.491 -4.354 1.00 0.00 N ATOM 122 CA ARG A 11 -5.726 3.915 -5.686 1.00 0.00 C ATOM 123 C ARG A 11 -6.038 5.410 -5.711 1.00 0.00 C ATOM 124 O ARG A 11 -5.626 6.155 -4.822 1.00 0.00 O ATOM 125 CB ARG A 11 -6.949 3.112 -6.137 1.00 0.00 C ATOM 126 CG ARG A 11 -6.841 1.623 -5.849 1.00 0.00 C ATOM 127 CD ARG A 11 -7.857 0.825 -6.650 1.00 0.00 C ATOM 128 NE ARG A 11 -7.695 1.020 -8.088 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.512 0.503 -9.003 1.00 0.00 C ATOM 130 NH1 ARG A 11 -9.547 -0.241 -8.634 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.293 0.730 -10.291 1.00 0.00 N ATOM 0 H ARG A 11 -5.897 2.762 -3.945 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.903 3.728 -6.376 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.835 3.506 -5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.093 3.257 -7.208 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.835 1.277 -6.088 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.995 1.445 -4.785 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.754 -0.234 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.864 1.121 -6.355 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.910 1.586 -8.410 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.720 -0.419 -7.645 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.170 -0.634 -9.340 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.499 1.301 -10.580 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.919 0.334 -10.992 1.00 0.00 H new ATOM 145 N GLN A 12 -6.763 5.843 -6.738 1.00 0.00 N ATOM 146 CA GLN A 12 -7.125 7.248 -6.886 1.00 0.00 C ATOM 147 C GLN A 12 -7.830 7.781 -5.641 1.00 0.00 C ATOM 148 O GLN A 12 -7.776 8.977 -5.356 1.00 0.00 O ATOM 149 CB GLN A 12 -8.022 7.435 -8.110 1.00 0.00 C ATOM 150 CG GLN A 12 -7.781 8.744 -8.846 1.00 0.00 C ATOM 151 CD GLN A 12 -7.852 8.587 -10.352 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.829 8.986 -10.985 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.812 8.002 -10.936 1.00 0.00 N ATOM 0 H GLN A 12 -7.112 5.239 -7.482 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.204 7.815 -7.020 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.861 6.606 -8.799 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.065 7.391 -7.796 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.520 9.478 -8.526 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.802 9.136 -8.571 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.022 7.686 -10.373 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.803 7.869 -11.947 1.00 0.00 H new ATOM 162 N CYS A 13 -8.496 6.895 -4.903 1.00 0.00 N ATOM 163 CA CYS A 13 -9.211 7.304 -3.697 1.00 0.00 C ATOM 164 C CYS A 13 -9.630 6.101 -2.852 1.00 0.00 C ATOM 165 O CYS A 13 -10.646 6.149 -2.159 1.00 0.00 O ATOM 166 CB CYS A 13 -10.446 8.127 -4.074 1.00 0.00 C ATOM 167 SG CYS A 13 -10.185 9.930 -4.025 1.00 0.00 S ATOM 0 H CYS A 13 -8.555 5.899 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.532 7.913 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.765 7.844 -5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.261 7.870 -3.397 1.00 0.00 H new ATOM 172 N LYS A 14 -8.848 5.026 -2.904 1.00 0.00 N ATOM 173 CA LYS A 14 -9.158 3.830 -2.131 1.00 0.00 C ATOM 174 C LYS A 14 -7.910 2.984 -1.928 1.00 0.00 C ATOM 175 O LYS A 14 -7.211 2.660 -2.887 1.00 0.00 O ATOM 176 CB LYS A 14 -10.240 3.008 -2.834 1.00 0.00 C ATOM 177 CG LYS A 14 -11.648 3.309 -2.346 1.00 0.00 C ATOM 178 CD LYS A 14 -11.773 3.105 -0.845 1.00 0.00 C ATOM 179 CE LYS A 14 -13.212 2.839 -0.437 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.318 2.424 0.989 1.00 0.00 N ATOM 0 H LYS A 14 -8.002 4.960 -3.469 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.529 4.141 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.188 3.197 -3.906 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.032 1.948 -2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.909 4.337 -2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.359 2.664 -2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.146 2.268 -0.537 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.404 3.989 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.807 3.738 -0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.632 2.060 -1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.316 2.252 1.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.771 1.552 1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.941 3.178 1.599 1.00 0.00 H new ATOM 194 N LEU A 15 -7.632 2.626 -0.675 1.00 0.00 N ATOM 195 CA LEU A 15 -6.462 1.813 -0.353 1.00 0.00 C ATOM 196 C LEU A 15 -6.310 0.668 -1.350 1.00 0.00 C ATOM 197 O LEU A 15 -7.293 0.036 -1.737 1.00 0.00 O ATOM 198 CB LEU A 15 -6.565 1.266 1.073 1.00 0.00 C ATOM 199 CG LEU A 15 -7.629 0.189 1.282 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.084 -1.178 0.897 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.107 0.189 2.726 1.00 0.00 C ATOM 0 H LEU A 15 -8.200 2.886 0.131 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.578 2.447 -0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.596 0.857 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.773 2.095 1.749 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.480 0.412 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.854 -1.934 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.789 -1.170 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.217 -1.411 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.864 -0.584 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.265 -0.011 3.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.535 1.162 2.968 1.00 0.00 H new ATOM 213 N LYS A 16 -5.079 0.419 -1.777 1.00 0.00 N ATOM 214 CA LYS A 16 -4.810 -0.635 -2.744 1.00 0.00 C ATOM 215 C LYS A 16 -5.248 -1.997 -2.207 1.00 0.00 C ATOM 216 O LYS A 16 -5.406 -2.176 -1.000 1.00 0.00 O ATOM 217 CB LYS A 16 -3.322 -0.667 -3.097 1.00 0.00 C ATOM 218 CG LYS A 16 -2.959 0.217 -4.280 1.00 0.00 C ATOM 219 CD LYS A 16 -1.843 -0.395 -5.111 1.00 0.00 C ATOM 220 CE LYS A 16 -1.804 0.194 -6.511 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.682 -0.362 -7.317 1.00 0.00 N ATOM 0 H LYS A 16 -4.253 0.932 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.385 -0.419 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.744 -0.353 -2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.031 -1.694 -3.319 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.839 0.369 -4.906 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.650 1.199 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.886 -0.226 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.984 -1.474 -5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.749 -0.008 -7.016 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.702 1.277 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.691 0.065 -8.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.221 -0.148 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.792 -1.393 -7.401 1.00 0.00 H new ATOM 235 N PRO A 17 -5.449 -2.979 -3.103 1.00 0.00 N ATOM 236 CA PRO A 17 -5.871 -4.329 -2.714 1.00 0.00 C ATOM 237 C PRO A 17 -4.999 -4.915 -1.609 1.00 0.00 C ATOM 238 O PRO A 17 -3.777 -4.766 -1.623 1.00 0.00 O ATOM 239 CB PRO A 17 -5.712 -5.135 -4.004 1.00 0.00 C ATOM 240 CG PRO A 17 -5.855 -4.134 -5.097 1.00 0.00 C ATOM 241 CD PRO A 17 -5.282 -2.850 -4.563 1.00 0.00 C ATOM 0 HA PRO A 17 -6.884 -4.338 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.741 -5.629 -4.045 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.470 -5.914 -4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.323 -4.456 -5.992 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.901 -4.008 -5.376 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.234 -2.733 -4.838 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.813 -1.981 -4.952 1.00 0.00 H new ATOM 249 N ALA A 18 -5.636 -5.585 -0.653 1.00 0.00 N ATOM 250 CA ALA A 18 -4.920 -6.197 0.460 1.00 0.00 C ATOM 251 C ALA A 18 -3.911 -7.226 -0.038 1.00 0.00 C ATOM 252 O ALA A 18 -4.283 -8.324 -0.453 1.00 0.00 O ATOM 253 CB ALA A 18 -5.901 -6.846 1.424 1.00 0.00 C ATOM 0 H ALA A 18 -6.647 -5.718 -0.627 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.374 -5.413 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.353 -7.299 2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.584 -6.090 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.470 -7.615 0.901 1.00 0.00 H new ATOM 259 N GLY A 19 -2.632 -6.866 0.008 1.00 0.00 N ATOM 260 CA GLY A 19 -1.591 -7.772 -0.440 1.00 0.00 C ATOM 261 C GLY A 19 -0.844 -7.249 -1.651 1.00 0.00 C ATOM 262 O GLY A 19 -0.333 -8.027 -2.456 1.00 0.00 O ATOM 0 H GLY A 19 -2.299 -5.964 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.885 -7.939 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.034 -8.738 -0.681 1.00 0.00 H new ATOM 266 N THR A 20 -0.779 -5.928 -1.782 1.00 0.00 N ATOM 267 CA THR A 20 -0.087 -5.306 -2.905 1.00 0.00 C ATOM 268 C THR A 20 1.276 -4.773 -2.475 1.00 0.00 C ATOM 269 O THR A 20 1.367 -3.770 -1.768 1.00 0.00 O ATOM 270 CB THR A 20 -0.928 -4.172 -3.491 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.195 -4.650 -3.906 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.277 -3.501 -4.681 1.00 0.00 C ATOM 0 H THR A 20 -1.196 -5.268 -1.125 1.00 0.00 H new ATOM 0 HA THR A 20 0.063 -6.067 -3.671 1.00 0.00 H new ATOM 0 HB THR A 20 -1.027 -3.440 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.792 -4.710 -3.131 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.925 -2.706 -5.050 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.682 -3.078 -4.381 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.119 -4.235 -5.471 1.00 0.00 H new ATOM 280 N THR A 21 2.333 -5.451 -2.907 1.00 0.00 N ATOM 281 CA THR A 21 3.696 -5.050 -2.570 1.00 0.00 C ATOM 282 C THR A 21 3.904 -3.553 -2.786 1.00 0.00 C ATOM 283 O THR A 21 3.802 -3.057 -3.907 1.00 0.00 O ATOM 284 CB THR A 21 4.698 -5.840 -3.412 1.00 0.00 C ATOM 285 OG1 THR A 21 5.980 -5.242 -3.361 1.00 0.00 O ATOM 286 CG2 THR A 21 4.297 -5.948 -4.867 1.00 0.00 C ATOM 0 H THR A 21 2.273 -6.284 -3.493 1.00 0.00 H new ATOM 0 HA THR A 21 3.858 -5.266 -1.514 1.00 0.00 H new ATOM 0 HB THR A 21 4.715 -6.841 -2.980 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.126 -4.711 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.049 -6.520 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.333 -6.452 -4.942 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.219 -4.950 -5.298 1.00 0.00 H new ATOM 294 N CYS A 22 4.196 -2.840 -1.702 1.00 0.00 N ATOM 295 CA CYS A 22 4.418 -1.401 -1.770 1.00 0.00 C ATOM 296 C CYS A 22 5.724 -1.086 -2.492 1.00 0.00 C ATOM 297 O CYS A 22 5.757 -0.263 -3.406 1.00 0.00 O ATOM 298 CB CYS A 22 4.442 -0.802 -0.363 1.00 0.00 C ATOM 299 SG CYS A 22 4.421 1.020 -0.329 1.00 0.00 S ATOM 0 H CYS A 22 4.284 -3.236 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 22 3.597 -0.957 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.582 -1.175 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.334 -1.154 0.155 1.00 0.00 H new ATOM 304 N TRP A 23 6.799 -1.747 -2.074 1.00 0.00 N ATOM 305 CA TRP A 23 8.109 -1.538 -2.680 1.00 0.00 C ATOM 306 C TRP A 23 8.960 -2.800 -2.582 1.00 0.00 C ATOM 307 O TRP A 23 9.579 -3.064 -1.551 1.00 0.00 O ATOM 308 CB TRP A 23 8.827 -0.370 -2.003 1.00 0.00 C ATOM 309 CG TRP A 23 10.110 0.009 -2.677 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.269 0.403 -3.974 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.415 0.030 -2.087 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.594 0.668 -4.228 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.317 0.446 -3.085 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.909 -0.262 -0.813 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.683 0.577 -2.847 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.265 -0.132 -0.578 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.138 0.285 -1.590 1.00 0.00 C ATOM 0 H TRP A 23 6.789 -2.432 -1.318 1.00 0.00 H new ATOM 0 HA TRP A 23 7.961 -1.302 -3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.164 0.495 -1.987 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.034 -0.632 -0.965 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.471 0.493 -4.696 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.976 0.979 -5.121 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.243 -0.584 -0.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.359 0.897 -3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.658 -0.356 0.403 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.192 0.378 -1.374 1.00 0.00 H new ATOM 328 N ARG A 24 8.986 -3.576 -3.661 1.00 0.00 N ATOM 329 CA ARG A 24 9.762 -4.810 -3.696 1.00 0.00 C ATOM 330 C ARG A 24 10.965 -4.673 -4.622 1.00 0.00 C ATOM 331 O ARG A 24 10.815 -4.572 -5.840 1.00 0.00 O ATOM 332 CB ARG A 24 8.883 -5.976 -4.153 1.00 0.00 C ATOM 333 CG ARG A 24 8.328 -5.805 -5.558 1.00 0.00 C ATOM 334 CD ARG A 24 9.125 -6.606 -6.575 1.00 0.00 C ATOM 335 NE ARG A 24 8.482 -7.878 -6.897 1.00 0.00 N ATOM 336 CZ ARG A 24 8.761 -8.596 -7.982 1.00 0.00 C ATOM 337 NH1 ARG A 24 9.670 -8.172 -8.851 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.129 -9.741 -8.199 1.00 0.00 N ATOM 0 H ARG A 24 8.479 -3.372 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 24 10.125 -5.009 -2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.465 -6.897 -4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.054 -6.090 -3.455 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.286 -6.123 -5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.345 -4.750 -5.831 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.244 -6.019 -7.486 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.125 -6.794 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 24 7.778 -8.237 -6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.159 -7.292 -8.689 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.880 -8.727 -9.681 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.429 -10.071 -7.534 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.342 -10.292 -9.031 1.00 0.00 H new ATOM 352 N THR A 25 12.159 -4.671 -4.038 1.00 0.00 N ATOM 353 CA THR A 25 13.388 -4.547 -4.812 1.00 0.00 C ATOM 354 C THR A 25 13.782 -5.889 -5.420 1.00 0.00 C ATOM 355 O THR A 25 13.568 -6.131 -6.608 1.00 0.00 O ATOM 356 CB THR A 25 14.521 -4.017 -3.930 1.00 0.00 C ATOM 357 OG1 THR A 25 14.760 -4.891 -2.841 1.00 0.00 O ATOM 358 CG2 THR A 25 14.244 -2.642 -3.363 1.00 0.00 C ATOM 0 H THR A 25 12.301 -4.754 -3.031 1.00 0.00 H new ATOM 0 HA THR A 25 13.210 -3.840 -5.622 1.00 0.00 H new ATOM 0 HB THR A 25 15.391 -3.954 -4.584 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.489 -4.536 -2.290 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.086 -2.326 -2.748 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.104 -1.933 -4.179 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.341 -2.675 -2.753 1.00 0.00 H new ATOM 366 N SER A 26 14.357 -6.755 -4.596 1.00 0.00 N ATOM 367 CA SER A 26 14.782 -8.075 -5.048 1.00 0.00 C ATOM 368 C SER A 26 14.993 -9.016 -3.866 1.00 0.00 C ATOM 369 O SER A 26 15.813 -9.932 -3.929 1.00 0.00 O ATOM 370 CB SER A 26 16.071 -7.967 -5.864 1.00 0.00 C ATOM 371 OG SER A 26 15.829 -7.365 -7.124 1.00 0.00 O ATOM 0 H SER A 26 14.540 -6.568 -3.610 1.00 0.00 H new ATOM 0 HA SER A 26 13.993 -8.485 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.806 -7.381 -5.313 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.498 -8.959 -6.008 1.00 0.00 H new ATOM 0 HG SER A 26 14.870 -7.192 -7.225 1.00 0.00 H new ATOM 377 N VAL A 27 14.247 -8.785 -2.789 1.00 0.00 N ATOM 378 CA VAL A 27 14.352 -9.613 -1.593 1.00 0.00 C ATOM 379 C VAL A 27 13.395 -9.132 -0.506 1.00 0.00 C ATOM 380 O VAL A 27 12.801 -9.936 0.212 1.00 0.00 O ATOM 381 CB VAL A 27 15.790 -9.617 -1.035 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.218 -8.211 -0.643 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.904 -10.567 0.148 1.00 0.00 C ATOM 0 H VAL A 27 13.563 -8.031 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 27 14.083 -10.628 -1.886 1.00 0.00 H new ATOM 0 HB VAL A 27 16.460 -9.969 -1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.235 -8.236 -0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.182 -7.562 -1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.544 -7.826 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.926 -10.555 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.221 -10.250 0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.647 -11.577 -0.170 1.00 0.00 H new ATOM 393 N SER A 28 13.255 -7.817 -0.392 1.00 0.00 N ATOM 394 CA SER A 28 12.373 -7.225 0.608 1.00 0.00 C ATOM 395 C SER A 28 10.929 -7.672 0.396 1.00 0.00 C ATOM 396 O SER A 28 10.440 -8.569 1.082 1.00 0.00 O ATOM 397 CB SER A 28 12.464 -5.698 0.559 1.00 0.00 C ATOM 398 OG SER A 28 13.423 -5.214 1.483 1.00 0.00 O ATOM 0 H SER A 28 13.741 -7.139 -0.980 1.00 0.00 H new ATOM 0 HA SER A 28 12.697 -7.568 1.591 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.732 -5.379 -0.448 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.489 -5.265 0.782 1.00 0.00 H new ATOM 0 HG SER A 28 13.463 -4.236 1.431 1.00 0.00 H new ATOM 404 N SER A 29 10.254 -7.038 -0.555 1.00 0.00 N ATOM 405 CA SER A 29 8.866 -7.368 -0.858 1.00 0.00 C ATOM 406 C SER A 29 7.979 -7.162 0.366 1.00 0.00 C ATOM 407 O SER A 29 8.022 -7.944 1.315 1.00 0.00 O ATOM 408 CB SER A 29 8.757 -8.814 -1.344 1.00 0.00 C ATOM 409 OG SER A 29 7.416 -9.270 -1.295 1.00 0.00 O ATOM 0 H SER A 29 10.645 -6.292 -1.130 1.00 0.00 H new ATOM 0 HA SER A 29 8.524 -6.700 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.132 -8.887 -2.365 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.385 -9.456 -0.727 1.00 0.00 H new ATOM 0 HG SER A 29 7.374 -10.196 -1.612 1.00 0.00 H new ATOM 415 N HIS A 30 7.175 -6.103 0.336 1.00 0.00 N ATOM 416 CA HIS A 30 6.277 -5.794 1.444 1.00 0.00 C ATOM 417 C HIS A 30 4.837 -5.661 0.958 1.00 0.00 C ATOM 418 O HIS A 30 4.412 -4.588 0.532 1.00 0.00 O ATOM 419 CB HIS A 30 6.715 -4.502 2.137 1.00 0.00 C ATOM 420 CG HIS A 30 8.126 -4.540 2.637 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.476 -4.208 3.929 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.279 -4.873 2.010 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.783 -4.334 4.075 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.293 -4.737 2.926 1.00 0.00 N ATOM 0 H HIS A 30 7.127 -5.445 -0.442 1.00 0.00 H new ATOM 0 HA HIS A 30 6.325 -6.616 2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.607 -3.671 1.440 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.046 -4.304 2.975 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.827 -3.911 4.658 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.382 -5.187 0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.339 -4.140 4.980 1.00 0.00 H new ATOM 433 N TYR A 31 4.092 -6.759 1.027 1.00 0.00 N ATOM 434 CA TYR A 31 2.699 -6.767 0.595 1.00 0.00 C ATOM 435 C TYR A 31 1.857 -5.831 1.457 1.00 0.00 C ATOM 436 O TYR A 31 2.072 -5.723 2.665 1.00 0.00 O ATOM 437 CB TYR A 31 2.132 -8.186 0.659 1.00 0.00 C ATOM 438 CG TYR A 31 2.508 -9.042 -0.529 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.096 -10.288 -0.354 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.275 -8.603 -1.826 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.442 -11.073 -1.437 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.617 -9.383 -2.915 1.00 0.00 C ATOM 443 CZ TYR A 31 3.200 -10.616 -2.716 1.00 0.00 C ATOM 444 OH TYR A 31 3.542 -11.395 -3.797 1.00 0.00 O ATOM 0 H TYR A 31 4.430 -7.655 1.378 1.00 0.00 H new ATOM 0 HA TYR A 31 2.662 -6.414 -0.436 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.485 -8.669 1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.046 -8.131 0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.286 -10.649 0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.819 -7.637 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.899 -12.039 -1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.428 -9.028 -3.917 1.00 0.00 H new ATOM 0 HH TYR A 31 3.304 -10.928 -4.625 1.00 0.00 H new ATOM 454 N CYS A 32 0.899 -5.156 0.830 1.00 0.00 N ATOM 455 CA CYS A 32 0.027 -4.230 1.544 1.00 0.00 C ATOM 456 C CYS A 32 -0.919 -4.978 2.475 1.00 0.00 C ATOM 457 O CYS A 32 -1.175 -6.169 2.293 1.00 0.00 O ATOM 458 CB CYS A 32 -0.780 -3.387 0.555 1.00 0.00 C ATOM 459 SG CYS A 32 -1.041 -1.664 1.089 1.00 0.00 S ATOM 0 H CYS A 32 0.707 -5.232 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 32 0.657 -3.573 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.268 -3.385 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.750 -3.859 0.398 1.00 0.00 H new ATOM 464 N THR A 33 -1.438 -4.270 3.471 1.00 0.00 N ATOM 465 CA THR A 33 -2.361 -4.860 4.433 1.00 0.00 C ATOM 466 C THR A 33 -3.813 -4.578 4.049 1.00 0.00 C ATOM 467 O THR A 33 -4.736 -4.960 4.768 1.00 0.00 O ATOM 468 CB THR A 33 -2.082 -4.315 5.833 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.106 -4.699 6.734 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.976 -2.806 5.872 1.00 0.00 C ATOM 0 H THR A 33 -1.235 -3.284 3.634 1.00 0.00 H new ATOM 0 HA THR A 33 -2.208 -5.939 4.427 1.00 0.00 H new ATOM 0 HB THR A 33 -1.122 -4.740 6.126 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.785 -5.219 6.255 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.777 -2.481 6.893 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.162 -2.482 5.223 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.912 -2.366 5.527 1.00 0.00 H new ATOM 478 N GLY A 34 -4.012 -3.906 2.916 1.00 0.00 N ATOM 479 CA GLY A 34 -5.357 -3.588 2.470 1.00 0.00 C ATOM 480 C GLY A 34 -6.171 -2.874 3.532 1.00 0.00 C ATOM 481 O GLY A 34 -7.395 -2.996 3.571 1.00 0.00 O ATOM 0 H GLY A 34 -3.267 -3.577 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.302 -2.963 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.868 -4.507 2.183 1.00 0.00 H new ATOM 485 N ARG A 35 -5.490 -2.128 4.397 1.00 0.00 N ATOM 486 CA ARG A 35 -6.159 -1.394 5.465 1.00 0.00 C ATOM 487 C ARG A 35 -5.921 0.105 5.327 1.00 0.00 C ATOM 488 O ARG A 35 -6.834 0.910 5.514 1.00 0.00 O ATOM 489 CB ARG A 35 -5.667 -1.877 6.830 1.00 0.00 C ATOM 490 CG ARG A 35 -6.750 -1.890 7.897 1.00 0.00 C ATOM 491 CD ARG A 35 -6.181 -1.575 9.271 1.00 0.00 C ATOM 492 NE ARG A 35 -7.038 -2.071 10.346 1.00 0.00 N ATOM 493 CZ ARG A 35 -6.966 -1.649 11.606 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.081 -0.724 11.954 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.783 -2.153 12.521 1.00 0.00 N ATOM 0 H ARG A 35 -4.476 -2.016 4.379 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.230 -1.582 5.385 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.260 -2.883 6.725 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.850 -1.235 7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.520 -1.161 7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.231 -2.868 7.917 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.190 -2.019 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.058 -0.497 9.374 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.732 -2.782 10.117 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.451 -0.332 11.254 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.031 -0.405 12.921 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.466 -2.864 12.259 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.728 -1.830 13.487 1.00 0.00 H new ATOM 509 N SER A 36 -4.689 0.472 4.998 1.00 0.00 N ATOM 510 CA SER A 36 -4.326 1.875 4.833 1.00 0.00 C ATOM 511 C SER A 36 -3.184 2.028 3.833 1.00 0.00 C ATOM 512 O SER A 36 -2.440 1.081 3.577 1.00 0.00 O ATOM 513 CB SER A 36 -3.925 2.481 6.179 1.00 0.00 C ATOM 514 OG SER A 36 -3.361 1.500 7.033 1.00 0.00 O ATOM 0 H SER A 36 -3.923 -0.183 4.840 1.00 0.00 H new ATOM 0 HA SER A 36 -5.196 2.407 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.207 3.285 6.020 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.799 2.924 6.657 1.00 0.00 H new ATOM 0 HG SER A 36 -3.112 1.913 7.886 1.00 0.00 H new ATOM 520 N CYS A 37 -3.052 3.225 3.271 1.00 0.00 N ATOM 521 CA CYS A 37 -1.999 3.499 2.299 1.00 0.00 C ATOM 522 C CYS A 37 -0.635 3.584 2.976 1.00 0.00 C ATOM 523 O CYS A 37 0.397 3.372 2.340 1.00 0.00 O ATOM 524 CB CYS A 37 -2.290 4.800 1.549 1.00 0.00 C ATOM 525 SG CYS A 37 -1.370 4.974 -0.014 1.00 0.00 S ATOM 0 H CYS A 37 -3.660 4.020 3.471 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.979 2.674 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.358 4.855 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.049 5.643 2.197 1.00 0.00 H new ATOM 530 N GLU A 38 -0.636 3.896 4.268 1.00 0.00 N ATOM 531 CA GLU A 38 0.605 4.007 5.026 1.00 0.00 C ATOM 532 C GLU A 38 1.373 2.689 5.011 1.00 0.00 C ATOM 533 O GLU A 38 1.190 1.843 5.885 1.00 0.00 O ATOM 534 CB GLU A 38 0.312 4.424 6.468 1.00 0.00 C ATOM 535 CG GLU A 38 0.277 5.930 6.671 1.00 0.00 C ATOM 536 CD GLU A 38 1.607 6.485 7.140 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.655 5.992 6.672 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.602 7.414 7.975 1.00 0.00 O ATOM 0 H GLU A 38 -1.480 4.076 4.811 1.00 0.00 H new ATOM 0 HA GLU A 38 1.222 4.771 4.553 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.646 4.003 6.772 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.071 3.995 7.123 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.004 6.413 5.735 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.494 6.177 7.401 1.00 0.00 H new ATOM 545 N CYS A 39 2.232 2.522 4.010 1.00 0.00 N ATOM 546 CA CYS A 39 3.029 1.307 3.879 1.00 0.00 C ATOM 547 C CYS A 39 3.885 1.078 5.125 1.00 0.00 C ATOM 548 O CYS A 39 4.842 1.812 5.370 1.00 0.00 O ATOM 549 CB CYS A 39 3.925 1.394 2.642 1.00 0.00 C ATOM 550 SG CYS A 39 3.013 1.462 1.066 1.00 0.00 S ATOM 0 H CYS A 39 2.394 3.213 3.277 1.00 0.00 H new ATOM 0 HA CYS A 39 2.346 0.464 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.554 2.280 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.591 0.531 2.627 1.00 0.00 H new ATOM 555 N PRO A 40 3.553 0.053 5.933 1.00 0.00 N ATOM 556 CA PRO A 40 4.303 -0.260 7.154 1.00 0.00 C ATOM 557 C PRO A 40 5.797 -0.417 6.891 1.00 0.00 C ATOM 558 O PRO A 40 6.249 -0.329 5.750 1.00 0.00 O ATOM 559 CB PRO A 40 3.700 -1.589 7.614 1.00 0.00 C ATOM 560 CG PRO A 40 2.329 -1.605 7.034 1.00 0.00 C ATOM 561 CD PRO A 40 2.428 -0.878 5.722 1.00 0.00 C ATOM 0 HA PRO A 40 4.225 0.537 7.894 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.289 -2.435 7.260 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.670 -1.655 8.702 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.978 -2.627 6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.618 -1.115 7.699 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.622 -1.563 4.896 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.506 -0.347 5.486 1.00 0.00 H new ATOM 569 N SER A 41 6.559 -0.649 7.955 1.00 0.00 N ATOM 570 CA SER A 41 8.002 -0.818 7.840 1.00 0.00 C ATOM 571 C SER A 41 8.365 -2.289 7.664 1.00 0.00 C ATOM 572 O SER A 41 9.352 -2.621 7.007 1.00 0.00 O ATOM 573 CB SER A 41 8.704 -0.252 9.075 1.00 0.00 C ATOM 574 OG SER A 41 8.952 1.136 8.930 1.00 0.00 O ATOM 0 H SER A 41 6.200 -0.724 8.907 1.00 0.00 H new ATOM 0 HA SER A 41 8.337 -0.271 6.959 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.088 -0.424 9.958 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.645 -0.778 9.235 1.00 0.00 H new ATOM 0 HG SER A 41 9.400 1.474 9.733 1.00 0.00 H new ATOM 580 N TYR A 42 7.561 -3.167 8.256 1.00 0.00 N ATOM 581 CA TYR A 42 7.798 -4.603 8.165 1.00 0.00 C ATOM 582 C TYR A 42 7.214 -5.170 6.873 1.00 0.00 C ATOM 583 O TYR A 42 6.241 -4.640 6.337 1.00 0.00 O ATOM 584 CB TYR A 42 7.187 -5.319 9.371 1.00 0.00 C ATOM 585 CG TYR A 42 5.746 -4.943 9.633 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.423 -3.949 10.548 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.709 -5.583 8.966 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.107 -3.603 10.791 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.391 -5.242 9.203 1.00 0.00 C ATOM 590 CZ TYR A 42 3.095 -4.252 10.116 1.00 0.00 C ATOM 591 OH TYR A 42 1.784 -3.910 10.355 1.00 0.00 O ATOM 0 H TYR A 42 6.740 -2.909 8.804 1.00 0.00 H new ATOM 0 HA TYR A 42 8.875 -4.769 8.160 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.250 -6.396 9.214 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.780 -5.091 10.257 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.213 -3.438 11.078 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.937 -6.360 8.251 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.873 -2.828 11.506 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.596 -5.749 8.675 1.00 0.00 H new ATOM 0 HH TYR A 42 1.195 -4.461 9.798 1.00 0.00 H new ATOM 601 N PRO A 43 7.804 -6.261 6.355 1.00 0.00 N ATOM 602 CA PRO A 43 7.337 -6.899 5.120 1.00 0.00 C ATOM 603 C PRO A 43 5.994 -7.598 5.301 1.00 0.00 C ATOM 604 O PRO A 43 5.398 -7.549 6.377 1.00 0.00 O ATOM 605 CB PRO A 43 8.433 -7.921 4.810 1.00 0.00 C ATOM 606 CG PRO A 43 9.048 -8.228 6.132 1.00 0.00 C ATOM 607 CD PRO A 43 8.970 -6.957 6.931 1.00 0.00 C ATOM 0 HA PRO A 43 7.175 -6.173 4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.019 -8.817 4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.169 -7.515 4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.515 -9.036 6.632 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.082 -8.553 6.015 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.833 -7.158 7.993 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.880 -6.365 6.833 1.00 0.00 H new ATOM 615 N GLY A 44 5.522 -8.247 4.242 1.00 0.00 N ATOM 616 CA GLY A 44 4.252 -8.946 4.306 1.00 0.00 C ATOM 617 C GLY A 44 3.098 -8.023 4.642 1.00 0.00 C ATOM 618 O GLY A 44 1.960 -8.520 4.777 1.00 0.00 O ATOM 619 OXT GLY A 44 3.332 -6.803 4.771 1.00 0.00 O ATOM 0 H GLY A 44 5.996 -8.301 3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.059 -9.430 3.349 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.312 -9.735 5.056 1.00 0.00 H new