USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.167 X(o=-0.17,f=0.25) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 0.0337 (180deg=0.0267) USER MOD Single : A 20 THR OG1 : rot 98:sc= -0.81 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0999 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.104) USER MOD Single : A 25 THR OG1 : rot -58:sc= 0.314 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 11:sc= 0.808 USER MOD Single : A 30 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.59) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -49:sc= 1.12 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 11.658 7.423 0.160 1.00 0.00 N ATOM 43 CA CYS A 4 10.382 7.451 -0.545 1.00 0.00 C ATOM 44 C CYS A 4 9.640 6.129 -0.381 1.00 0.00 C ATOM 45 O CYS A 4 8.414 6.103 -0.279 1.00 0.00 O ATOM 46 CB CYS A 4 10.602 7.745 -2.030 1.00 0.00 C ATOM 47 SG CYS A 4 10.718 9.519 -2.428 1.00 0.00 S ATOM 0 HA CYS A 4 9.773 8.244 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.517 7.250 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.783 7.308 -2.601 1.00 0.00 H new ATOM 52 N THR A 5 10.392 5.035 -0.356 1.00 0.00 N ATOM 53 CA THR A 5 9.806 3.708 -0.205 1.00 0.00 C ATOM 54 C THR A 5 8.862 3.397 -1.362 1.00 0.00 C ATOM 55 O THR A 5 7.832 4.049 -1.529 1.00 0.00 O ATOM 56 CB THR A 5 9.056 3.607 1.124 1.00 0.00 C ATOM 57 OG1 THR A 5 9.916 3.911 2.209 1.00 0.00 O ATOM 58 CG2 THR A 5 8.466 2.236 1.377 1.00 0.00 C ATOM 0 H THR A 5 11.409 5.040 -0.438 1.00 0.00 H new ATOM 0 HA THR A 5 10.614 2.977 -0.213 1.00 0.00 H new ATOM 0 HB THR A 5 8.241 4.327 1.051 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.418 3.843 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.948 2.234 2.336 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.760 1.991 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.264 1.494 1.394 1.00 0.00 H new ATOM 66 N THR A 6 9.222 2.397 -2.161 1.00 0.00 N ATOM 67 CA THR A 6 8.406 2.003 -3.304 1.00 0.00 C ATOM 68 C THR A 6 7.431 0.894 -2.921 1.00 0.00 C ATOM 69 O THR A 6 7.623 0.203 -1.921 1.00 0.00 O ATOM 70 CB THR A 6 9.296 1.541 -4.459 1.00 0.00 C ATOM 71 OG1 THR A 6 10.608 2.057 -4.319 1.00 0.00 O ATOM 72 CG2 THR A 6 8.780 1.963 -5.817 1.00 0.00 C ATOM 0 H THR A 6 10.072 1.846 -2.038 1.00 0.00 H new ATOM 0 HA THR A 6 7.831 2.872 -3.624 1.00 0.00 H new ATOM 0 HB THR A 6 9.292 0.452 -4.409 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.162 1.749 -5.066 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.457 1.603 -6.591 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.788 1.540 -5.977 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.722 3.051 -5.862 1.00 0.00 H new ATOM 80 N GLY A 7 6.385 0.731 -3.725 1.00 0.00 N ATOM 81 CA GLY A 7 5.395 -0.294 -3.455 1.00 0.00 C ATOM 82 C GLY A 7 4.037 0.042 -4.043 1.00 0.00 C ATOM 83 O GLY A 7 3.863 1.108 -4.634 1.00 0.00 O ATOM 0 H GLY A 7 6.206 1.291 -4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.739 -1.244 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.298 -0.427 -2.377 1.00 0.00 H new ATOM 87 N PRO A 8 3.047 -0.854 -3.895 1.00 0.00 N ATOM 88 CA PRO A 8 1.696 -0.632 -4.423 1.00 0.00 C ATOM 89 C PRO A 8 0.965 0.491 -3.693 1.00 0.00 C ATOM 90 O PRO A 8 0.063 1.119 -4.246 1.00 0.00 O ATOM 91 CB PRO A 8 0.993 -1.971 -4.185 1.00 0.00 C ATOM 92 CG PRO A 8 1.737 -2.598 -3.058 1.00 0.00 C ATOM 93 CD PRO A 8 3.165 -2.151 -3.204 1.00 0.00 C ATOM 0 HA PRO A 8 1.715 -0.327 -5.469 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.058 -1.827 -3.933 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.024 -2.598 -5.076 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.327 -2.285 -2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.662 -3.685 -3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.655 -2.048 -2.236 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.752 -2.863 -3.784 1.00 0.00 H new ATOM 101 N CYS A 9 1.360 0.738 -2.447 1.00 0.00 N ATOM 102 CA CYS A 9 0.740 1.785 -1.643 1.00 0.00 C ATOM 103 C CYS A 9 1.581 3.058 -1.664 1.00 0.00 C ATOM 104 O CYS A 9 1.610 3.811 -0.691 1.00 0.00 O ATOM 105 CB CYS A 9 0.553 1.308 -0.202 1.00 0.00 C ATOM 106 SG CYS A 9 -0.469 2.416 0.821 1.00 0.00 S ATOM 0 H CYS A 9 2.106 0.228 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.236 2.008 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.096 0.318 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.533 1.201 0.264 1.00 0.00 H new ATOM 111 N CYS A 10 2.265 3.292 -2.780 1.00 0.00 N ATOM 112 CA CYS A 10 3.107 4.474 -2.926 1.00 0.00 C ATOM 113 C CYS A 10 3.388 4.763 -4.397 1.00 0.00 C ATOM 114 O CYS A 10 4.143 4.041 -5.049 1.00 0.00 O ATOM 115 CB CYS A 10 4.423 4.285 -2.171 1.00 0.00 C ATOM 116 SG CYS A 10 4.354 4.786 -0.421 1.00 0.00 S ATOM 0 H CYS A 10 2.253 2.679 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 10 2.573 5.325 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.714 3.236 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.203 4.859 -2.672 1.00 0.00 H new ATOM 121 N ARG A 11 2.774 5.823 -4.914 1.00 0.00 N ATOM 122 CA ARG A 11 2.958 6.206 -6.312 1.00 0.00 C ATOM 123 C ARG A 11 4.437 6.407 -6.638 1.00 0.00 C ATOM 124 O ARG A 11 5.080 5.524 -7.206 1.00 0.00 O ATOM 125 CB ARG A 11 2.165 7.480 -6.641 1.00 0.00 C ATOM 126 CG ARG A 11 2.038 8.456 -5.479 1.00 0.00 C ATOM 127 CD ARG A 11 0.655 8.400 -4.851 1.00 0.00 C ATOM 128 NE ARG A 11 0.308 9.649 -4.177 1.00 0.00 N ATOM 129 CZ ARG A 11 0.102 10.801 -4.811 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.207 10.867 -6.133 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.210 11.890 -4.122 1.00 0.00 N ATOM 0 H ARG A 11 2.146 6.431 -4.388 1.00 0.00 H new ATOM 0 HA ARG A 11 2.578 5.392 -6.929 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.647 7.988 -7.476 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.166 7.197 -6.973 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.790 8.225 -4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.238 9.468 -5.830 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.085 8.187 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.615 7.579 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 11 0.218 9.637 -3.161 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.447 10.032 -6.668 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.048 11.752 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.292 11.845 -3.106 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.368 12.773 -4.608 1.00 0.00 H new ATOM 145 N GLN A 12 4.972 7.572 -6.282 1.00 0.00 N ATOM 146 CA GLN A 12 6.374 7.880 -6.544 1.00 0.00 C ATOM 147 C GLN A 12 7.140 8.149 -5.249 1.00 0.00 C ATOM 148 O GLN A 12 8.368 8.067 -5.220 1.00 0.00 O ATOM 149 CB GLN A 12 6.482 9.092 -7.474 1.00 0.00 C ATOM 150 CG GLN A 12 7.474 8.901 -8.609 1.00 0.00 C ATOM 151 CD GLN A 12 8.846 9.457 -8.284 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.568 8.911 -7.450 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.212 10.550 -8.943 1.00 0.00 N ATOM 0 H GLN A 12 4.457 8.317 -5.812 1.00 0.00 H new ATOM 0 HA GLN A 12 6.821 7.011 -7.026 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.499 9.306 -7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.775 9.964 -6.889 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.561 7.838 -8.835 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.092 9.388 -9.506 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.581 10.969 -9.626 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.124 10.971 -8.766 1.00 0.00 H new ATOM 162 N CYS A 13 6.415 8.472 -4.182 1.00 0.00 N ATOM 163 CA CYS A 13 7.039 8.754 -2.894 1.00 0.00 C ATOM 164 C CYS A 13 6.001 8.784 -1.776 1.00 0.00 C ATOM 165 O CYS A 13 6.230 8.255 -0.689 1.00 0.00 O ATOM 166 CB CYS A 13 7.784 10.089 -2.949 1.00 0.00 C ATOM 167 SG CYS A 13 9.024 10.305 -1.632 1.00 0.00 S ATOM 0 H CYS A 13 5.398 8.545 -4.184 1.00 0.00 H new ATOM 0 HA CYS A 13 7.749 7.955 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.278 10.177 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.059 10.900 -2.887 1.00 0.00 H new ATOM 172 N LYS A 14 4.860 9.408 -2.051 1.00 0.00 N ATOM 173 CA LYS A 14 3.788 9.508 -1.067 1.00 0.00 C ATOM 174 C LYS A 14 3.028 8.191 -0.954 1.00 0.00 C ATOM 175 O LYS A 14 2.975 7.411 -1.905 1.00 0.00 O ATOM 176 CB LYS A 14 2.824 10.635 -1.443 1.00 0.00 C ATOM 177 CG LYS A 14 3.207 11.984 -0.855 1.00 0.00 C ATOM 178 CD LYS A 14 1.978 12.798 -0.483 1.00 0.00 C ATOM 179 CE LYS A 14 1.651 13.832 -1.548 1.00 0.00 C ATOM 180 NZ LYS A 14 0.993 15.036 -0.970 1.00 0.00 N ATOM 0 H LYS A 14 4.654 9.852 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 14 4.238 9.732 -0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.783 10.720 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.821 10.372 -1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.827 11.834 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.808 12.539 -1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.126 12.132 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.146 13.298 0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.567 14.129 -2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.998 13.386 -2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.787 15.717 -1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.106 14.757 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.626 15.477 -0.273 1.00 0.00 H new ATOM 194 N LEU A 15 2.443 7.949 0.214 1.00 0.00 N ATOM 195 CA LEU A 15 1.686 6.725 0.452 1.00 0.00 C ATOM 196 C LEU A 15 0.186 6.989 0.376 1.00 0.00 C ATOM 197 O LEU A 15 -0.288 8.054 0.771 1.00 0.00 O ATOM 198 CB LEU A 15 2.043 6.136 1.818 1.00 0.00 C ATOM 199 CG LEU A 15 2.226 7.161 2.939 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.774 6.583 4.270 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.678 7.610 3.015 1.00 0.00 C ATOM 0 H LEU A 15 2.478 8.584 1.011 1.00 0.00 H new ATOM 0 HA LEU A 15 1.950 6.008 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.260 5.437 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.964 5.561 1.719 1.00 0.00 H new ATOM 0 HG LEU A 15 1.607 8.031 2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.912 7.326 5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.720 6.310 4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.365 5.697 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.792 8.339 3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.315 6.748 3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.968 8.065 2.068 1.00 0.00 H new ATOM 213 N LYS A 16 -0.556 6.011 -0.134 1.00 0.00 N ATOM 214 CA LYS A 16 -2.004 6.137 -0.260 1.00 0.00 C ATOM 215 C LYS A 16 -2.651 6.365 1.104 1.00 0.00 C ATOM 216 O LYS A 16 -2.030 6.135 2.142 1.00 0.00 O ATOM 217 CB LYS A 16 -2.591 4.884 -0.915 1.00 0.00 C ATOM 218 CG LYS A 16 -2.762 5.009 -2.420 1.00 0.00 C ATOM 219 CD LYS A 16 -2.564 3.672 -3.116 1.00 0.00 C ATOM 220 CE LYS A 16 -2.470 3.838 -4.624 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.694 2.552 -5.339 1.00 0.00 N ATOM 0 H LYS A 16 -0.179 5.123 -0.466 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.216 7.000 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.943 4.034 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.560 4.668 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.757 5.393 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.046 5.733 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.656 3.198 -2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.393 3.008 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.206 4.570 -4.955 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.488 4.232 -4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.740 2.728 -6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.910 1.900 -5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.589 2.129 -5.020 1.00 0.00 H new ATOM 235 N PRO A 17 -3.915 6.823 1.120 1.00 0.00 N ATOM 236 CA PRO A 17 -4.646 7.081 2.365 1.00 0.00 C ATOM 237 C PRO A 17 -4.917 5.805 3.153 1.00 0.00 C ATOM 238 O PRO A 17 -5.132 4.739 2.576 1.00 0.00 O ATOM 239 CB PRO A 17 -5.962 7.704 1.890 1.00 0.00 C ATOM 240 CG PRO A 17 -6.120 7.240 0.483 1.00 0.00 C ATOM 241 CD PRO A 17 -4.729 7.122 -0.072 1.00 0.00 C ATOM 0 HA PRO A 17 -4.078 7.720 3.041 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.799 7.380 2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.927 8.792 1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.638 6.282 0.444 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.713 7.947 -0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.659 6.329 -0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.409 8.044 -0.557 1.00 0.00 H new ATOM 249 N ALA A 18 -4.904 5.921 4.477 1.00 0.00 N ATOM 250 CA ALA A 18 -5.148 4.778 5.348 1.00 0.00 C ATOM 251 C ALA A 18 -6.514 4.158 5.070 1.00 0.00 C ATOM 252 O ALA A 18 -7.435 4.839 4.619 1.00 0.00 O ATOM 253 CB ALA A 18 -5.043 5.195 6.807 1.00 0.00 C ATOM 0 H ALA A 18 -4.727 6.796 4.970 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.387 4.025 5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.227 4.332 7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.044 5.585 7.003 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.782 5.968 7.019 1.00 0.00 H new ATOM 259 N GLY A 19 -6.637 2.863 5.341 1.00 0.00 N ATOM 260 CA GLY A 19 -7.893 2.174 5.113 1.00 0.00 C ATOM 261 C GLY A 19 -8.269 2.124 3.645 1.00 0.00 C ATOM 262 O GLY A 19 -9.448 2.042 3.301 1.00 0.00 O ATOM 0 H GLY A 19 -5.889 2.279 5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.822 1.158 5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.685 2.674 5.671 1.00 0.00 H new ATOM 266 N THR A 20 -7.263 2.174 2.777 1.00 0.00 N ATOM 267 CA THR A 20 -7.493 2.134 1.337 1.00 0.00 C ATOM 268 C THR A 20 -6.728 0.979 0.698 1.00 0.00 C ATOM 269 O THR A 20 -5.742 0.493 1.252 1.00 0.00 O ATOM 270 CB THR A 20 -7.071 3.457 0.696 1.00 0.00 C ATOM 271 OG1 THR A 20 -7.767 4.542 1.283 1.00 0.00 O ATOM 272 CG2 THR A 20 -7.318 3.506 -0.796 1.00 0.00 C ATOM 0 H THR A 20 -6.281 2.242 3.046 1.00 0.00 H new ATOM 0 HA THR A 20 -8.559 1.980 1.167 1.00 0.00 H new ATOM 0 HB THR A 20 -5.998 3.534 0.872 1.00 0.00 H new ATOM 0 HG1 THR A 20 -7.201 4.965 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.996 4.471 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.755 2.711 -1.284 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.381 3.371 -0.993 1.00 0.00 H new ATOM 280 N THR A 21 -7.190 0.544 -0.470 1.00 0.00 N ATOM 281 CA THR A 21 -6.548 -0.554 -1.183 1.00 0.00 C ATOM 282 C THR A 21 -5.244 -0.095 -1.827 1.00 0.00 C ATOM 283 O THR A 21 -5.140 1.036 -2.303 1.00 0.00 O ATOM 284 CB THR A 21 -7.490 -1.122 -2.249 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.642 -0.309 -2.390 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.956 -2.529 -1.943 1.00 0.00 C ATOM 0 H THR A 21 -8.005 0.935 -0.942 1.00 0.00 H new ATOM 0 HA THR A 21 -6.318 -1.338 -0.461 1.00 0.00 H new ATOM 0 HB THR A 21 -6.907 -1.139 -3.170 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.229 -0.689 -3.077 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.620 -2.873 -2.736 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.093 -3.192 -1.879 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.491 -2.537 -0.993 1.00 0.00 H new ATOM 294 N CYS A 22 -4.252 -0.979 -1.837 1.00 0.00 N ATOM 295 CA CYS A 22 -2.953 -0.664 -2.422 1.00 0.00 C ATOM 296 C CYS A 22 -2.625 -1.616 -3.567 1.00 0.00 C ATOM 297 O CYS A 22 -2.097 -1.201 -4.599 1.00 0.00 O ATOM 298 CB CYS A 22 -1.860 -0.736 -1.354 1.00 0.00 C ATOM 299 SG CYS A 22 -1.601 -2.403 -0.665 1.00 0.00 S ATOM 0 H CYS A 22 -4.322 -1.919 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.998 0.350 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.923 -0.383 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.115 -0.055 -0.542 1.00 0.00 H new ATOM 304 N TRP A 23 -2.939 -2.893 -3.378 1.00 0.00 N ATOM 305 CA TRP A 23 -2.675 -3.903 -4.396 1.00 0.00 C ATOM 306 C TRP A 23 -3.906 -4.142 -5.261 1.00 0.00 C ATOM 307 O TRP A 23 -3.942 -3.760 -6.431 1.00 0.00 O ATOM 308 CB TRP A 23 -2.231 -5.213 -3.742 1.00 0.00 C ATOM 309 CG TRP A 23 -1.831 -6.266 -4.731 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.379 -6.067 -6.003 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.848 -7.684 -4.528 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.113 -7.273 -6.604 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.393 -8.281 -5.719 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.202 -8.506 -3.454 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.284 -9.662 -5.865 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.094 -9.877 -3.601 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.637 -10.442 -4.798 1.00 0.00 C ATOM 0 H TRP A 23 -3.376 -3.253 -2.530 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.873 -3.535 -5.036 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.391 -5.012 -3.077 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.043 -5.595 -3.124 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.249 -5.102 -6.469 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.764 -7.398 -7.554 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.553 -8.078 -2.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.933 -10.101 -6.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.367 -10.522 -2.779 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.562 -11.516 -4.881 1.00 0.00 H new ATOM 328 N LYS A 24 -4.914 -4.775 -4.676 1.00 0.00 N ATOM 329 CA LYS A 24 -6.153 -5.069 -5.388 1.00 0.00 C ATOM 330 C LYS A 24 -5.882 -5.915 -6.628 1.00 0.00 C ATOM 331 O LYS A 24 -5.437 -5.403 -7.656 1.00 0.00 O ATOM 332 CB LYS A 24 -6.856 -3.770 -5.786 1.00 0.00 C ATOM 333 CG LYS A 24 -8.354 -3.928 -5.988 1.00 0.00 C ATOM 334 CD LYS A 24 -8.863 -3.033 -7.106 1.00 0.00 C ATOM 335 CE LYS A 24 -10.228 -3.482 -7.602 1.00 0.00 C ATOM 336 NZ LYS A 24 -10.142 -4.730 -8.410 1.00 0.00 N ATOM 0 H LYS A 24 -4.899 -5.096 -3.708 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.801 -5.636 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.679 -3.020 -5.016 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.411 -3.393 -6.707 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.583 -4.968 -6.220 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.875 -3.686 -5.061 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.924 -2.004 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.153 -3.043 -7.933 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.888 -3.646 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.674 -2.690 -8.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.029 -4.865 -8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.350 -4.656 -9.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.986 -5.542 -7.779 1.00 0.00 H new ATOM 350 N THR A 25 -6.153 -7.212 -6.525 1.00 0.00 N ATOM 351 CA THR A 25 -5.939 -8.128 -7.639 1.00 0.00 C ATOM 352 C THR A 25 -7.141 -9.050 -7.824 1.00 0.00 C ATOM 353 O THR A 25 -7.035 -10.266 -7.662 1.00 0.00 O ATOM 354 CB THR A 25 -4.673 -8.955 -7.409 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.468 -9.865 -8.475 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.705 -9.754 -6.124 1.00 0.00 C ATOM 0 H THR A 25 -6.521 -7.652 -5.682 1.00 0.00 H new ATOM 0 HA THR A 25 -5.817 -7.537 -8.547 1.00 0.00 H new ATOM 0 HB THR A 25 -3.862 -8.230 -7.347 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.245 -10.457 -8.554 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.777 -10.317 -6.023 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.813 -9.077 -5.277 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.548 -10.444 -6.146 1.00 0.00 H new ATOM 364 N SER A 26 -8.285 -8.460 -8.164 1.00 0.00 N ATOM 365 CA SER A 26 -9.520 -9.215 -8.375 1.00 0.00 C ATOM 366 C SER A 26 -10.162 -9.597 -7.047 1.00 0.00 C ATOM 367 O SER A 26 -11.320 -9.269 -6.787 1.00 0.00 O ATOM 368 CB SER A 26 -9.254 -10.473 -9.208 1.00 0.00 C ATOM 369 OG SER A 26 -10.323 -10.729 -10.102 1.00 0.00 O ATOM 0 H SER A 26 -8.383 -7.454 -8.300 1.00 0.00 H new ATOM 0 HA SER A 26 -10.210 -8.572 -8.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.328 -10.352 -9.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.116 -11.328 -8.547 1.00 0.00 H new ATOM 0 HG SER A 26 -10.128 -11.536 -10.623 1.00 0.00 H new ATOM 375 N VAL A 27 -9.403 -10.290 -6.212 1.00 0.00 N ATOM 376 CA VAL A 27 -9.892 -10.721 -4.908 1.00 0.00 C ATOM 377 C VAL A 27 -8.875 -10.423 -3.812 1.00 0.00 C ATOM 378 O VAL A 27 -9.226 -9.926 -2.742 1.00 0.00 O ATOM 379 CB VAL A 27 -10.221 -12.227 -4.900 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.975 -13.051 -5.188 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.843 -12.633 -3.572 1.00 0.00 C ATOM 0 H VAL A 27 -8.442 -10.568 -6.414 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.805 -10.159 -4.711 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.947 -12.423 -5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.229 -14.111 -5.178 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.579 -12.782 -6.167 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.222 -12.851 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.068 -13.699 -3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.144 -12.420 -2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.763 -12.070 -3.414 1.00 0.00 H new ATOM 391 N SER A 28 -7.614 -10.730 -4.088 1.00 0.00 N ATOM 392 CA SER A 28 -6.541 -10.497 -3.129 1.00 0.00 C ATOM 393 C SER A 28 -6.156 -9.022 -3.092 1.00 0.00 C ATOM 394 O SER A 28 -5.141 -8.620 -3.662 1.00 0.00 O ATOM 395 CB SER A 28 -5.320 -11.349 -3.482 1.00 0.00 C ATOM 396 OG SER A 28 -5.318 -12.565 -2.754 1.00 0.00 O ATOM 0 H SER A 28 -7.308 -11.142 -4.970 1.00 0.00 H new ATOM 0 HA SER A 28 -6.901 -10.784 -2.141 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.318 -11.562 -4.551 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.409 -10.791 -3.266 1.00 0.00 H new ATOM 0 HG SER A 28 -4.529 -13.092 -2.999 1.00 0.00 H new ATOM 402 N SER A 29 -6.972 -8.220 -2.416 1.00 0.00 N ATOM 403 CA SER A 29 -6.717 -6.788 -2.304 1.00 0.00 C ATOM 404 C SER A 29 -6.168 -6.440 -0.925 1.00 0.00 C ATOM 405 O SER A 29 -6.858 -6.586 0.084 1.00 0.00 O ATOM 406 CB SER A 29 -8.000 -5.998 -2.569 1.00 0.00 C ATOM 407 OG SER A 29 -8.877 -6.061 -1.457 1.00 0.00 O ATOM 0 H SER A 29 -7.815 -8.537 -1.938 1.00 0.00 H new ATOM 0 HA SER A 29 -5.971 -6.517 -3.051 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.753 -4.958 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.499 -6.395 -3.453 1.00 0.00 H new ATOM 0 HG SER A 29 -8.405 -6.448 -0.690 1.00 0.00 H new ATOM 413 N HIS A 30 -4.922 -5.979 -0.888 1.00 0.00 N ATOM 414 CA HIS A 30 -4.280 -5.610 0.368 1.00 0.00 C ATOM 415 C HIS A 30 -4.624 -4.176 0.754 1.00 0.00 C ATOM 416 O HIS A 30 -4.545 -3.264 -0.070 1.00 0.00 O ATOM 417 CB HIS A 30 -2.763 -5.770 0.255 1.00 0.00 C ATOM 418 CG HIS A 30 -2.296 -7.183 0.420 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.125 -7.519 1.066 1.00 0.00 N ATOM 420 CD2 HIS A 30 -2.851 -8.352 0.021 1.00 0.00 C ATOM 421 CE1 HIS A 30 -0.978 -8.832 1.055 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.012 -9.361 0.428 1.00 0.00 N ATOM 0 H HIS A 30 -4.337 -5.852 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.652 -6.276 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.438 -5.400 -0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.283 -5.147 1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.780 -8.469 -0.517 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.152 -9.379 1.486 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.164 -10.357 0.271 1.00 0.00 H new ATOM 431 N TYR A 31 -5.005 -3.982 2.012 1.00 0.00 N ATOM 432 CA TYR A 31 -5.361 -2.658 2.508 1.00 0.00 C ATOM 433 C TYR A 31 -4.150 -1.963 3.121 1.00 0.00 C ATOM 434 O TYR A 31 -3.230 -2.616 3.613 1.00 0.00 O ATOM 435 CB TYR A 31 -6.481 -2.762 3.545 1.00 0.00 C ATOM 436 CG TYR A 31 -7.869 -2.671 2.950 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.846 -1.878 3.537 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.201 -3.379 1.801 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.115 -1.792 2.997 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.467 -3.298 1.255 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.420 -2.504 1.856 1.00 0.00 C ATOM 442 OH TYR A 31 -11.683 -2.421 1.315 1.00 0.00 O ATOM 0 H TYR A 31 -5.075 -4.725 2.707 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.711 -2.064 1.664 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.385 -3.708 4.078 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.358 -1.968 4.281 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.610 -1.319 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.457 -4.003 1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.864 -1.171 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.709 -3.854 0.361 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.733 -2.982 0.513 1.00 0.00 H new ATOM 452 N CYS A 32 -4.156 -0.634 3.087 1.00 0.00 N ATOM 453 CA CYS A 32 -3.058 0.150 3.639 1.00 0.00 C ATOM 454 C CYS A 32 -3.481 0.846 4.929 1.00 0.00 C ATOM 455 O CYS A 32 -4.649 1.193 5.104 1.00 0.00 O ATOM 456 CB CYS A 32 -2.580 1.185 2.619 1.00 0.00 C ATOM 457 SG CYS A 32 -0.769 1.360 2.529 1.00 0.00 S ATOM 0 H CYS A 32 -4.910 -0.078 2.683 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.237 -0.530 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.957 0.909 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.016 2.153 2.868 1.00 0.00 H new ATOM 462 N THR A 33 -2.524 1.048 5.829 1.00 0.00 N ATOM 463 CA THR A 33 -2.799 1.703 7.103 1.00 0.00 C ATOM 464 C THR A 33 -2.181 3.098 7.148 1.00 0.00 C ATOM 465 O THR A 33 -1.927 3.638 8.225 1.00 0.00 O ATOM 466 CB THR A 33 -2.262 0.859 8.260 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.452 1.523 9.496 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.789 0.538 8.132 1.00 0.00 C ATOM 0 H THR A 33 -1.552 0.768 5.700 1.00 0.00 H new ATOM 0 HA THR A 33 -3.880 1.803 7.203 1.00 0.00 H new ATOM 0 HB THR A 33 -2.825 -0.074 8.223 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.129 2.445 9.425 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.472 -0.063 8.985 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.617 -0.019 7.211 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.215 1.465 8.108 1.00 0.00 H new ATOM 476 N GLY A 34 -1.944 3.678 5.974 1.00 0.00 N ATOM 477 CA GLY A 34 -1.360 5.006 5.906 1.00 0.00 C ATOM 478 C GLY A 34 -0.061 5.115 6.682 1.00 0.00 C ATOM 479 O GLY A 34 0.256 6.171 7.229 1.00 0.00 O ATOM 0 H GLY A 34 -2.146 3.252 5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.178 5.265 4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.073 5.732 6.296 1.00 0.00 H new ATOM 483 N ARG A 35 0.692 4.020 6.732 1.00 0.00 N ATOM 484 CA ARG A 35 1.962 3.998 7.447 1.00 0.00 C ATOM 485 C ARG A 35 3.124 3.786 6.485 1.00 0.00 C ATOM 486 O ARG A 35 3.929 4.688 6.255 1.00 0.00 O ATOM 487 CB ARG A 35 1.956 2.896 8.508 1.00 0.00 C ATOM 488 CG ARG A 35 1.433 3.356 9.859 1.00 0.00 C ATOM 489 CD ARG A 35 0.851 2.199 10.654 1.00 0.00 C ATOM 490 NE ARG A 35 1.013 2.387 12.094 1.00 0.00 N ATOM 491 CZ ARG A 35 0.504 1.567 13.011 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.198 0.503 12.643 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.698 1.812 14.299 1.00 0.00 N ATOM 0 H ARG A 35 0.444 3.137 6.286 1.00 0.00 H new ATOM 0 HA ARG A 35 2.091 4.963 7.937 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.345 2.066 8.154 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.970 2.515 8.631 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.242 3.818 10.425 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.669 4.120 9.714 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.208 2.094 10.419 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.337 1.271 10.353 1.00 0.00 H new ATOM 0 HE ARG A 35 1.548 3.194 12.416 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.350 0.310 11.653 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.586 -0.122 13.350 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.237 2.629 14.587 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.308 1.184 15.002 1.00 0.00 H new ATOM 507 N SER A 36 3.201 2.586 5.926 1.00 0.00 N ATOM 508 CA SER A 36 4.261 2.244 4.985 1.00 0.00 C ATOM 509 C SER A 36 3.679 1.846 3.633 1.00 0.00 C ATOM 510 O SER A 36 2.493 1.533 3.525 1.00 0.00 O ATOM 511 CB SER A 36 5.116 1.104 5.542 1.00 0.00 C ATOM 512 OG SER A 36 4.470 -0.146 5.375 1.00 0.00 O ATOM 0 H SER A 36 2.540 1.830 6.108 1.00 0.00 H new ATOM 0 HA SER A 36 4.888 3.124 4.845 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.081 1.089 5.036 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.313 1.277 6.600 1.00 0.00 H new ATOM 0 HG SER A 36 5.037 -0.858 5.737 1.00 0.00 H new ATOM 518 N CYS A 37 4.520 1.859 2.604 1.00 0.00 N ATOM 519 CA CYS A 37 4.086 1.498 1.260 1.00 0.00 C ATOM 520 C CYS A 37 3.834 -0.003 1.153 1.00 0.00 C ATOM 521 O CYS A 37 3.011 -0.448 0.353 1.00 0.00 O ATOM 522 CB CYS A 37 5.133 1.927 0.232 1.00 0.00 C ATOM 523 SG CYS A 37 5.756 3.622 0.472 1.00 0.00 S ATOM 0 H CYS A 37 5.505 2.115 2.675 1.00 0.00 H new ATOM 0 HA CYS A 37 3.151 2.019 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.973 1.233 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.702 1.847 -0.766 1.00 0.00 H new ATOM 528 N GLU A 38 4.545 -0.778 1.966 1.00 0.00 N ATOM 529 CA GLU A 38 4.396 -2.228 1.962 1.00 0.00 C ATOM 530 C GLU A 38 3.193 -2.651 2.798 1.00 0.00 C ATOM 531 O GLU A 38 3.270 -2.724 4.024 1.00 0.00 O ATOM 532 CB GLU A 38 5.665 -2.894 2.500 1.00 0.00 C ATOM 533 CG GLU A 38 6.842 -2.822 1.541 1.00 0.00 C ATOM 534 CD GLU A 38 7.939 -3.809 1.891 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.609 -3.609 2.926 1.00 0.00 O ATOM 536 OE2 GLU A 38 8.128 -4.781 1.130 1.00 0.00 O ATOM 0 H GLU A 38 5.229 -0.426 2.635 1.00 0.00 H new ATOM 0 HA GLU A 38 4.234 -2.550 0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.944 -2.419 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.451 -3.940 2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.493 -3.017 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.251 -1.812 1.548 1.00 0.00 H new ATOM 543 N CYS A 39 2.080 -2.928 2.125 1.00 0.00 N ATOM 544 CA CYS A 39 0.858 -3.344 2.806 1.00 0.00 C ATOM 545 C CYS A 39 1.092 -4.614 3.621 1.00 0.00 C ATOM 546 O CYS A 39 1.915 -5.453 3.256 1.00 0.00 O ATOM 547 CB CYS A 39 -0.262 -3.575 1.791 1.00 0.00 C ATOM 548 SG CYS A 39 -1.126 -2.055 1.277 1.00 0.00 S ATOM 0 H CYS A 39 1.999 -2.872 1.110 1.00 0.00 H new ATOM 0 HA CYS A 39 0.563 -2.547 3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.156 -4.058 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.988 -4.266 2.219 1.00 0.00 H new ATOM 553 N PRO A 40 0.366 -4.771 4.742 1.00 0.00 N ATOM 554 CA PRO A 40 0.497 -5.946 5.609 1.00 0.00 C ATOM 555 C PRO A 40 -0.083 -7.204 4.971 1.00 0.00 C ATOM 556 O PRO A 40 -0.630 -7.157 3.869 1.00 0.00 O ATOM 557 CB PRO A 40 -0.303 -5.560 6.853 1.00 0.00 C ATOM 558 CG PRO A 40 -1.307 -4.575 6.365 1.00 0.00 C ATOM 559 CD PRO A 40 -0.639 -3.818 5.250 1.00 0.00 C ATOM 0 HA PRO A 40 1.540 -6.187 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.786 -6.430 7.299 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.340 -5.125 7.618 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.207 -5.078 6.010 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.613 -3.901 7.165 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.351 -3.534 4.475 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.176 -2.899 5.610 1.00 0.00 H new ATOM 567 N SER A 41 0.039 -8.326 5.672 1.00 0.00 N ATOM 568 CA SER A 41 -0.475 -9.598 5.174 1.00 0.00 C ATOM 569 C SER A 41 -1.832 -9.916 5.792 1.00 0.00 C ATOM 570 O SER A 41 -2.172 -11.080 6.004 1.00 0.00 O ATOM 571 CB SER A 41 0.513 -10.725 5.478 1.00 0.00 C ATOM 572 OG SER A 41 1.558 -10.760 4.521 1.00 0.00 O ATOM 0 H SER A 41 0.489 -8.381 6.586 1.00 0.00 H new ATOM 0 HA SER A 41 -0.599 -9.513 4.094 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.933 -10.586 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.011 -11.681 5.484 1.00 0.00 H new ATOM 0 HG SER A 41 2.177 -11.488 4.739 1.00 0.00 H new ATOM 578 N TYR A 42 -2.605 -8.873 6.079 1.00 0.00 N ATOM 579 CA TYR A 42 -3.926 -9.042 6.673 1.00 0.00 C ATOM 580 C TYR A 42 -4.960 -8.175 5.958 1.00 0.00 C ATOM 581 O TYR A 42 -5.217 -7.041 6.362 1.00 0.00 O ATOM 582 CB TYR A 42 -3.889 -8.688 8.161 1.00 0.00 C ATOM 583 CG TYR A 42 -2.740 -9.328 8.908 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.560 -8.630 9.136 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.835 -10.629 9.384 1.00 0.00 C ATOM 586 CE1 TYR A 42 -0.508 -9.212 9.817 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.788 -11.217 10.067 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.627 -10.505 10.281 1.00 0.00 C ATOM 589 OH TYR A 42 0.418 -11.087 10.960 1.00 0.00 O ATOM 0 H TYR A 42 -2.339 -7.903 5.910 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.215 -10.087 6.562 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.822 -7.605 8.267 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.827 -8.996 8.622 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.464 -7.617 8.775 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.742 -11.190 9.218 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.403 -8.657 9.985 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.879 -12.230 10.432 1.00 0.00 H new ATOM 0 HH TYR A 42 0.172 -11.999 11.219 1.00 0.00 H new ATOM 599 N PRO A 43 -5.569 -8.700 4.881 1.00 0.00 N ATOM 600 CA PRO A 43 -6.579 -7.968 4.110 1.00 0.00 C ATOM 601 C PRO A 43 -7.882 -7.792 4.883 1.00 0.00 C ATOM 602 O PRO A 43 -8.724 -8.689 4.914 1.00 0.00 O ATOM 603 CB PRO A 43 -6.802 -8.855 2.883 1.00 0.00 C ATOM 604 CG PRO A 43 -6.432 -10.225 3.334 1.00 0.00 C ATOM 605 CD PRO A 43 -5.322 -10.047 4.332 1.00 0.00 C ATOM 0 HA PRO A 43 -6.252 -6.957 3.868 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.839 -8.815 2.549 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.184 -8.534 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.285 -10.731 3.786 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.106 -10.838 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.355 -10.810 5.110 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.342 -10.115 3.860 1.00 0.00 H new ATOM 613 N GLY A 44 -8.041 -6.629 5.507 1.00 0.00 N ATOM 614 CA GLY A 44 -9.243 -6.355 6.272 1.00 0.00 C ATOM 615 C GLY A 44 -9.061 -5.211 7.249 1.00 0.00 C ATOM 616 O GLY A 44 -9.241 -4.045 6.839 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.741 -5.481 8.426 1.00 0.00 O ATOM 0 H GLY A 44 -7.358 -5.871 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.059 -6.119 5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.535 -7.252 6.818 1.00 0.00 H new