USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=16 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= -0.388 K(o=-0.39,f=-2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= -0.031 (180deg=-0.602) USER MOD Single : A 20 THR OG1 : rot 98:sc= 1.22 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0929 USER MOD Single : A 24 LYS NZ :NH3+ 168:sc= -0.255 (180deg=-0.47) USER MOD Single : A 25 THR OG1 : rot 49:sc= 0.41 USER MOD Single : A 26 SER OG : rot 180:sc= -0.49 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 36:sc= 1.09 USER MOD Single : A 30 HIS : no HE2:sc= -3.98 K(o=-4,f=-6.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -39:sc= 1.07 USER MOD Single : A 36 SER OG : rot 40:sc= 0.944 USER MOD Single : A 41 SER OG : rot 180:sc=-0.00944 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.927 7.331 -0.184 1.00 0.00 N ATOM 43 CA CYS A 4 10.618 7.358 -0.827 1.00 0.00 C ATOM 44 C CYS A 4 9.920 6.009 -0.696 1.00 0.00 C ATOM 45 O CYS A 4 8.704 5.943 -0.517 1.00 0.00 O ATOM 46 CB CYS A 4 10.759 7.731 -2.303 1.00 0.00 C ATOM 47 SG CYS A 4 10.829 9.526 -2.613 1.00 0.00 S ATOM 0 HA CYS A 4 10.010 8.111 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.664 7.269 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.919 7.310 -2.855 1.00 0.00 H new ATOM 52 N THR A 5 10.699 4.936 -0.785 1.00 0.00 N ATOM 53 CA THR A 5 10.158 3.586 -0.676 1.00 0.00 C ATOM 54 C THR A 5 9.188 3.294 -1.817 1.00 0.00 C ATOM 55 O THR A 5 8.317 4.107 -2.127 1.00 0.00 O ATOM 56 CB THR A 5 9.455 3.401 0.669 1.00 0.00 C ATOM 57 OG1 THR A 5 10.270 3.866 1.730 1.00 0.00 O ATOM 58 CG2 THR A 5 9.096 1.960 0.964 1.00 0.00 C ATOM 0 H THR A 5 11.708 4.975 -0.932 1.00 0.00 H new ATOM 0 HA THR A 5 10.989 2.883 -0.742 1.00 0.00 H new ATOM 0 HB THR A 5 8.535 3.980 0.595 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.802 3.740 2.582 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.600 1.900 1.933 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.426 1.586 0.190 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.003 1.355 0.982 1.00 0.00 H new ATOM 66 N THR A 6 9.346 2.131 -2.440 1.00 0.00 N ATOM 67 CA THR A 6 8.483 1.734 -3.547 1.00 0.00 C ATOM 68 C THR A 6 7.508 0.644 -3.115 1.00 0.00 C ATOM 69 O THR A 6 7.775 -0.106 -2.176 1.00 0.00 O ATOM 70 CB THR A 6 9.325 1.244 -4.727 1.00 0.00 C ATOM 71 OG1 THR A 6 10.649 1.740 -4.639 1.00 0.00 O ATOM 72 CG2 THR A 6 8.768 1.659 -6.072 1.00 0.00 C ATOM 0 H THR A 6 10.063 1.447 -2.198 1.00 0.00 H new ATOM 0 HA THR A 6 7.908 2.607 -3.857 1.00 0.00 H new ATOM 0 HB THR A 6 9.306 0.156 -4.663 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.172 1.414 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.412 1.280 -6.865 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.765 1.250 -6.192 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.726 2.747 -6.128 1.00 0.00 H new ATOM 80 N GLY A 7 6.375 0.563 -3.806 1.00 0.00 N ATOM 81 CA GLY A 7 5.377 -0.437 -3.480 1.00 0.00 C ATOM 82 C GLY A 7 3.978 -0.021 -3.899 1.00 0.00 C ATOM 83 O GLY A 7 3.753 1.138 -4.247 1.00 0.00 O ATOM 0 H GLY A 7 6.131 1.173 -4.586 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.635 -1.376 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.391 -0.623 -2.406 1.00 0.00 H new ATOM 87 N PRO A 8 3.011 -0.953 -3.876 1.00 0.00 N ATOM 88 CA PRO A 8 1.624 -0.665 -4.261 1.00 0.00 C ATOM 89 C PRO A 8 1.025 0.489 -3.463 1.00 0.00 C ATOM 90 O PRO A 8 0.075 1.135 -3.906 1.00 0.00 O ATOM 91 CB PRO A 8 0.884 -1.969 -3.948 1.00 0.00 C ATOM 92 CG PRO A 8 1.936 -3.022 -3.968 1.00 0.00 C ATOM 93 CD PRO A 8 3.192 -2.360 -3.476 1.00 0.00 C ATOM 0 HA PRO A 8 1.551 -0.358 -5.304 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.392 -1.921 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.109 -2.171 -4.688 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.661 -3.861 -3.329 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.072 -3.419 -4.974 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.304 -2.460 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.082 -2.796 -3.930 1.00 0.00 H new ATOM 101 N CYS A 9 1.583 0.743 -2.283 1.00 0.00 N ATOM 102 CA CYS A 9 1.097 1.818 -1.424 1.00 0.00 C ATOM 103 C CYS A 9 1.941 3.079 -1.593 1.00 0.00 C ATOM 104 O CYS A 9 2.097 3.861 -0.656 1.00 0.00 O ATOM 105 CB CYS A 9 1.110 1.374 0.039 1.00 0.00 C ATOM 106 SG CYS A 9 0.255 2.517 1.172 1.00 0.00 S ATOM 0 H CYS A 9 2.371 0.220 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 9 0.073 2.048 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.645 0.391 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.144 1.263 0.365 1.00 0.00 H new ATOM 111 N CYS A 10 2.482 3.270 -2.792 1.00 0.00 N ATOM 112 CA CYS A 10 3.309 4.437 -3.083 1.00 0.00 C ATOM 113 C CYS A 10 3.784 4.417 -4.531 1.00 0.00 C ATOM 114 O CYS A 10 4.367 3.435 -4.991 1.00 0.00 O ATOM 115 CB CYS A 10 4.513 4.489 -2.141 1.00 0.00 C ATOM 116 SG CYS A 10 5.600 3.031 -2.244 1.00 0.00 S ATOM 0 H CYS A 10 2.363 2.632 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 10 2.700 5.328 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.098 5.381 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.155 4.591 -1.116 1.00 0.00 H new ATOM 121 N ARG A 11 3.531 5.508 -5.245 1.00 0.00 N ATOM 122 CA ARG A 11 3.932 5.616 -6.643 1.00 0.00 C ATOM 123 C ARG A 11 5.405 5.997 -6.759 1.00 0.00 C ATOM 124 O ARG A 11 6.252 5.156 -7.061 1.00 0.00 O ATOM 125 CB ARG A 11 3.065 6.649 -7.366 1.00 0.00 C ATOM 126 CG ARG A 11 1.845 6.050 -8.045 1.00 0.00 C ATOM 127 CD ARG A 11 0.964 7.127 -8.658 1.00 0.00 C ATOM 128 NE ARG A 11 -0.132 7.509 -7.770 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.228 8.146 -8.176 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.378 8.475 -9.453 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.176 8.455 -7.303 1.00 0.00 N ATOM 0 H ARG A 11 3.050 6.330 -4.879 1.00 0.00 H new ATOM 0 HA ARG A 11 3.790 4.642 -7.112 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.738 7.402 -6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.671 7.161 -8.113 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.164 5.354 -8.821 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.268 5.476 -7.320 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.569 8.005 -8.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.557 6.768 -9.603 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.052 7.274 -6.781 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.651 8.240 -10.129 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.220 8.963 -9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.066 8.205 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.016 8.943 -7.614 1.00 0.00 H new ATOM 145 N GLN A 12 5.703 7.269 -6.518 1.00 0.00 N ATOM 146 CA GLN A 12 7.074 7.762 -6.597 1.00 0.00 C ATOM 147 C GLN A 12 7.595 8.172 -5.222 1.00 0.00 C ATOM 148 O GLN A 12 8.805 8.246 -5.005 1.00 0.00 O ATOM 149 CB GLN A 12 7.155 8.948 -7.559 1.00 0.00 C ATOM 150 CG GLN A 12 7.230 8.542 -9.022 1.00 0.00 C ATOM 151 CD GLN A 12 8.577 7.954 -9.394 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.913 6.839 -8.993 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.357 8.702 -10.165 1.00 0.00 N ATOM 0 H GLN A 12 5.014 7.978 -6.266 1.00 0.00 H new ATOM 0 HA GLN A 12 7.700 6.952 -6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.283 9.585 -7.412 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.032 9.546 -7.311 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.448 7.813 -9.234 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.032 9.412 -9.648 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.039 9.620 -10.474 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.275 8.358 -10.448 1.00 0.00 H new ATOM 162 N CYS A 13 6.679 8.441 -4.295 1.00 0.00 N ATOM 163 CA CYS A 13 7.056 8.846 -2.945 1.00 0.00 C ATOM 164 C CYS A 13 5.823 9.051 -2.069 1.00 0.00 C ATOM 165 O CYS A 13 5.835 8.735 -0.880 1.00 0.00 O ATOM 166 CB CYS A 13 7.881 10.134 -2.989 1.00 0.00 C ATOM 167 SG CYS A 13 9.164 10.240 -1.699 1.00 0.00 S ATOM 0 H CYS A 13 5.673 8.386 -4.454 1.00 0.00 H new ATOM 0 HA CYS A 13 7.658 8.048 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.356 10.215 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.209 10.987 -2.889 1.00 0.00 H new ATOM 172 N LYS A 14 4.760 9.584 -2.664 1.00 0.00 N ATOM 173 CA LYS A 14 3.521 9.833 -1.937 1.00 0.00 C ATOM 174 C LYS A 14 2.722 8.546 -1.764 1.00 0.00 C ATOM 175 O LYS A 14 2.001 8.125 -2.668 1.00 0.00 O ATOM 176 CB LYS A 14 2.676 10.877 -2.669 1.00 0.00 C ATOM 177 CG LYS A 14 1.532 11.428 -1.834 1.00 0.00 C ATOM 178 CD LYS A 14 0.366 11.865 -2.706 1.00 0.00 C ATOM 179 CE LYS A 14 -0.365 13.054 -2.104 1.00 0.00 C ATOM 180 NZ LYS A 14 -1.037 13.878 -3.146 1.00 0.00 N ATOM 0 H LYS A 14 4.732 9.852 -3.648 1.00 0.00 H new ATOM 0 HA LYS A 14 3.780 10.213 -0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.319 11.701 -2.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.270 10.432 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.196 10.668 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.885 12.275 -1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.731 12.126 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.329 11.034 -2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.106 12.700 -1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.342 13.673 -1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.524 14.679 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.327 14.237 -3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.730 13.294 -3.657 1.00 0.00 H new ATOM 194 N LEU A 15 2.855 7.926 -0.596 1.00 0.00 N ATOM 195 CA LEU A 15 2.144 6.687 -0.305 1.00 0.00 C ATOM 196 C LEU A 15 0.655 6.950 -0.103 1.00 0.00 C ATOM 197 O LEU A 15 0.262 8.010 0.384 1.00 0.00 O ATOM 198 CB LEU A 15 2.730 6.015 0.938 1.00 0.00 C ATOM 199 CG LEU A 15 2.788 6.898 2.187 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.609 6.605 3.102 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.102 6.691 2.926 1.00 0.00 C ATOM 0 H LEU A 15 3.448 8.261 0.163 1.00 0.00 H new ATOM 0 HA LEU A 15 2.265 6.020 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.138 5.128 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.739 5.674 0.706 1.00 0.00 H new ATOM 0 HG LEU A 15 2.730 7.941 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.667 7.242 3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.678 6.804 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.636 5.559 3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.126 7.327 3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.190 5.647 3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.933 6.951 2.270 1.00 0.00 H new ATOM 213 N LYS A 16 -0.169 5.977 -0.482 1.00 0.00 N ATOM 214 CA LYS A 16 -1.616 6.102 -0.345 1.00 0.00 C ATOM 215 C LYS A 16 -2.006 6.397 1.103 1.00 0.00 C ATOM 216 O LYS A 16 -1.347 5.940 2.037 1.00 0.00 O ATOM 217 CB LYS A 16 -2.306 4.822 -0.820 1.00 0.00 C ATOM 218 CG LYS A 16 -2.092 4.528 -2.296 1.00 0.00 C ATOM 219 CD LYS A 16 -3.138 5.217 -3.158 1.00 0.00 C ATOM 220 CE LYS A 16 -2.534 5.748 -4.449 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.669 6.936 -4.210 1.00 0.00 N ATOM 0 H LYS A 16 0.141 5.093 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.943 6.936 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.937 3.981 -0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.375 4.902 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.097 4.860 -2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.132 3.452 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.939 4.515 -3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.587 6.039 -2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.948 4.962 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.333 6.014 -5.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.858 6.911 -4.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.218 7.804 -4.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.326 6.924 -3.228 1.00 0.00 H new ATOM 235 N PRO A 17 -3.088 7.168 1.308 1.00 0.00 N ATOM 236 CA PRO A 17 -3.563 7.522 2.650 1.00 0.00 C ATOM 237 C PRO A 17 -3.775 6.296 3.531 1.00 0.00 C ATOM 238 O PRO A 17 -4.173 5.235 3.051 1.00 0.00 O ATOM 239 CB PRO A 17 -4.896 8.226 2.386 1.00 0.00 C ATOM 240 CG PRO A 17 -4.782 8.746 0.995 1.00 0.00 C ATOM 241 CD PRO A 17 -3.932 7.756 0.251 1.00 0.00 C ATOM 0 HA PRO A 17 -2.841 8.138 3.186 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.734 7.536 2.483 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.065 9.034 3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.764 8.842 0.533 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.327 9.736 0.985 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.539 6.999 -0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.332 8.240 -0.519 1.00 0.00 H new ATOM 249 N ALA A 18 -3.508 6.451 4.823 1.00 0.00 N ATOM 250 CA ALA A 18 -3.670 5.358 5.774 1.00 0.00 C ATOM 251 C ALA A 18 -5.110 4.857 5.791 1.00 0.00 C ATOM 252 O ALA A 18 -5.992 5.491 6.370 1.00 0.00 O ATOM 253 CB ALA A 18 -3.247 5.803 7.166 1.00 0.00 C ATOM 0 H ALA A 18 -3.178 7.324 5.236 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.029 4.535 5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.373 4.977 7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.200 6.107 7.148 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.864 6.644 7.482 1.00 0.00 H new ATOM 259 N GLY A 19 -5.341 3.714 5.152 1.00 0.00 N ATOM 260 CA GLY A 19 -6.676 3.146 5.106 1.00 0.00 C ATOM 261 C GLY A 19 -7.233 3.089 3.697 1.00 0.00 C ATOM 262 O GLY A 19 -8.444 3.185 3.497 1.00 0.00 O ATOM 0 H GLY A 19 -4.628 3.171 4.665 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.654 2.140 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.342 3.739 5.733 1.00 0.00 H new ATOM 266 N THR A 20 -6.348 2.934 2.718 1.00 0.00 N ATOM 267 CA THR A 20 -6.757 2.864 1.320 1.00 0.00 C ATOM 268 C THR A 20 -6.329 1.541 0.694 1.00 0.00 C ATOM 269 O THR A 20 -5.345 0.933 1.116 1.00 0.00 O ATOM 270 CB THR A 20 -6.159 4.031 0.532 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.193 5.222 1.298 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.876 4.303 -0.772 1.00 0.00 C ATOM 0 H THR A 20 -5.342 2.854 2.867 1.00 0.00 H new ATOM 0 HA THR A 20 -7.844 2.929 1.282 1.00 0.00 H new ATOM 0 HB THR A 20 -5.134 3.734 0.309 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.322 5.362 1.724 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.401 5.142 -1.280 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.825 3.418 -1.407 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.920 4.545 -0.570 1.00 0.00 H new ATOM 280 N THR A 21 -7.073 1.100 -0.315 1.00 0.00 N ATOM 281 CA THR A 21 -6.770 -0.152 -0.998 1.00 0.00 C ATOM 282 C THR A 21 -5.416 -0.077 -1.696 1.00 0.00 C ATOM 283 O THR A 21 -4.845 1.002 -1.853 1.00 0.00 O ATOM 284 CB THR A 21 -7.865 -0.481 -2.015 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.623 0.674 -2.330 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.828 -1.544 -1.532 1.00 0.00 C ATOM 0 H THR A 21 -7.890 1.591 -0.678 1.00 0.00 H new ATOM 0 HA THR A 21 -6.729 -0.944 -0.250 1.00 0.00 H new ATOM 0 HB THR A 21 -7.340 -0.859 -2.892 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.316 0.442 -2.983 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.579 -1.730 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.281 -2.465 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.318 -1.204 -0.620 1.00 0.00 H new ATOM 294 N CYS A 22 -4.907 -1.232 -2.113 1.00 0.00 N ATOM 295 CA CYS A 22 -3.620 -1.298 -2.795 1.00 0.00 C ATOM 296 C CYS A 22 -3.514 -2.567 -3.636 1.00 0.00 C ATOM 297 O CYS A 22 -3.079 -2.525 -4.787 1.00 0.00 O ATOM 298 CB CYS A 22 -2.476 -1.247 -1.781 1.00 0.00 C ATOM 299 SG CYS A 22 -2.665 -2.406 -0.387 1.00 0.00 S ATOM 0 H CYS A 22 -5.366 -2.134 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.545 -0.436 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.539 -1.463 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.398 -0.233 -1.389 1.00 0.00 H new ATOM 304 N TRP A 23 -3.915 -3.693 -3.054 1.00 0.00 N ATOM 305 CA TRP A 23 -3.866 -4.973 -3.751 1.00 0.00 C ATOM 306 C TRP A 23 -5.271 -5.486 -4.045 1.00 0.00 C ATOM 307 O TRP A 23 -6.201 -5.257 -3.271 1.00 0.00 O ATOM 308 CB TRP A 23 -3.098 -6.001 -2.918 1.00 0.00 C ATOM 309 CG TRP A 23 -2.653 -7.193 -3.709 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.147 -7.193 -4.977 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.674 -8.561 -3.284 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.852 -8.477 -5.367 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.167 -9.335 -4.345 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.072 -9.207 -2.110 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.047 -10.720 -4.266 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.953 -10.582 -2.033 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.444 -11.325 -3.105 1.00 0.00 C ATOM 0 H TRP A 23 -4.277 -3.745 -2.102 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.348 -4.824 -4.698 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.225 -5.521 -2.476 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.729 -6.335 -2.095 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.000 -6.312 -5.585 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.462 -8.748 -6.270 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.465 -8.642 -1.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.655 -11.296 -5.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.258 -11.092 -1.131 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.363 -12.398 -3.013 1.00 0.00 H new ATOM 328 N LYS A 24 -5.419 -6.182 -5.168 1.00 0.00 N ATOM 329 CA LYS A 24 -6.712 -6.727 -5.564 1.00 0.00 C ATOM 330 C LYS A 24 -6.546 -7.796 -6.639 1.00 0.00 C ATOM 331 O LYS A 24 -6.284 -7.485 -7.801 1.00 0.00 O ATOM 332 CB LYS A 24 -7.626 -5.612 -6.074 1.00 0.00 C ATOM 333 CG LYS A 24 -6.964 -4.704 -7.098 1.00 0.00 C ATOM 334 CD LYS A 24 -6.408 -3.446 -6.451 1.00 0.00 C ATOM 335 CE LYS A 24 -7.351 -2.267 -6.626 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.762 -2.633 -6.320 1.00 0.00 N ATOM 0 H LYS A 24 -4.660 -6.382 -5.819 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.167 -7.187 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.516 -6.058 -6.518 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.958 -5.010 -5.228 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.159 -5.243 -7.598 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.688 -4.430 -7.865 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.241 -3.625 -5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.439 -3.207 -6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.038 -1.452 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.285 -1.899 -7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.338 -1.770 -6.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.136 -3.239 -7.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.799 -3.146 -5.416 1.00 0.00 H new ATOM 350 N THR A 25 -6.699 -9.055 -6.244 1.00 0.00 N ATOM 351 CA THR A 25 -6.566 -10.170 -7.175 1.00 0.00 C ATOM 352 C THR A 25 -7.935 -10.711 -7.575 1.00 0.00 C ATOM 353 O THR A 25 -8.347 -11.781 -7.126 1.00 0.00 O ATOM 354 CB THR A 25 -5.725 -11.285 -6.550 1.00 0.00 C ATOM 355 OG1 THR A 25 -6.315 -11.744 -5.347 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.308 -10.859 -6.233 1.00 0.00 C ATOM 0 H THR A 25 -6.915 -9.329 -5.286 1.00 0.00 H new ATOM 0 HA THR A 25 -6.064 -9.806 -8.071 1.00 0.00 H new ATOM 0 HB THR A 25 -5.691 -12.076 -7.299 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.267 -11.921 -5.496 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.766 -11.696 -5.792 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.809 -10.546 -7.150 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.327 -10.028 -5.528 1.00 0.00 H new ATOM 364 N SER A 26 -8.638 -9.960 -8.421 1.00 0.00 N ATOM 365 CA SER A 26 -9.967 -10.350 -8.890 1.00 0.00 C ATOM 366 C SER A 26 -11.027 -10.071 -7.831 1.00 0.00 C ATOM 367 O SER A 26 -11.997 -9.355 -8.081 1.00 0.00 O ATOM 368 CB SER A 26 -9.995 -11.832 -9.279 1.00 0.00 C ATOM 369 OG SER A 26 -8.741 -12.248 -9.793 1.00 0.00 O ATOM 0 H SER A 26 -8.307 -9.072 -8.798 1.00 0.00 H new ATOM 0 HA SER A 26 -10.193 -9.751 -9.772 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.253 -12.435 -8.408 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.772 -12.001 -10.025 1.00 0.00 H new ATOM 0 HG SER A 26 -8.784 -13.197 -10.032 1.00 0.00 H new ATOM 375 N VAL A 27 -10.832 -10.639 -6.651 1.00 0.00 N ATOM 376 CA VAL A 27 -11.767 -10.455 -5.548 1.00 0.00 C ATOM 377 C VAL A 27 -11.034 -10.118 -4.254 1.00 0.00 C ATOM 378 O VAL A 27 -11.434 -9.217 -3.517 1.00 0.00 O ATOM 379 CB VAL A 27 -12.633 -11.713 -5.329 1.00 0.00 C ATOM 380 CG1 VAL A 27 -11.764 -12.908 -4.966 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.682 -11.462 -4.256 1.00 0.00 C ATOM 0 H VAL A 27 -10.033 -11.233 -6.431 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.416 -9.622 -5.818 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.148 -11.940 -6.262 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.395 -13.784 -4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.058 -13.103 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.216 -12.694 -4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.282 -12.361 -4.117 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.189 -11.206 -3.318 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.327 -10.639 -4.563 1.00 0.00 H new ATOM 391 N SER A 28 -9.960 -10.849 -3.986 1.00 0.00 N ATOM 392 CA SER A 28 -9.167 -10.632 -2.782 1.00 0.00 C ATOM 393 C SER A 28 -8.381 -9.327 -2.875 1.00 0.00 C ATOM 394 O SER A 28 -7.509 -9.177 -3.731 1.00 0.00 O ATOM 395 CB SER A 28 -8.208 -11.803 -2.559 1.00 0.00 C ATOM 396 OG SER A 28 -8.828 -12.835 -1.811 1.00 0.00 O ATOM 0 H SER A 28 -9.617 -11.599 -4.587 1.00 0.00 H new ATOM 0 HA SER A 28 -9.850 -10.564 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.878 -12.195 -3.521 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.318 -11.454 -2.035 1.00 0.00 H new ATOM 0 HG SER A 28 -8.195 -13.572 -1.684 1.00 0.00 H new ATOM 402 N SER A 29 -8.697 -8.388 -1.990 1.00 0.00 N ATOM 403 CA SER A 29 -8.021 -7.096 -1.973 1.00 0.00 C ATOM 404 C SER A 29 -7.619 -6.711 -0.553 1.00 0.00 C ATOM 405 O SER A 29 -8.335 -6.999 0.405 1.00 0.00 O ATOM 406 CB SER A 29 -8.925 -6.015 -2.570 1.00 0.00 C ATOM 407 OG SER A 29 -8.428 -4.719 -2.285 1.00 0.00 O ATOM 0 H SER A 29 -9.417 -8.497 -1.275 1.00 0.00 H new ATOM 0 HA SER A 29 -7.118 -7.179 -2.578 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.996 -6.151 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.933 -6.117 -2.169 1.00 0.00 H new ATOM 0 HG SER A 29 -7.448 -4.734 -2.301 1.00 0.00 H new ATOM 413 N HIS A 30 -6.468 -6.058 -0.426 1.00 0.00 N ATOM 414 CA HIS A 30 -5.970 -5.633 0.877 1.00 0.00 C ATOM 415 C HIS A 30 -6.003 -4.113 1.004 1.00 0.00 C ATOM 416 O HIS A 30 -6.347 -3.409 0.054 1.00 0.00 O ATOM 417 CB HIS A 30 -4.544 -6.143 1.092 1.00 0.00 C ATOM 418 CG HIS A 30 -4.435 -7.637 1.079 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.229 -8.303 1.039 1.00 0.00 N ATOM 420 CD2 HIS A 30 -5.392 -8.595 1.101 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.448 -9.606 1.036 1.00 0.00 C ATOM 422 NE2 HIS A 30 -4.752 -9.809 1.074 1.00 0.00 N ATOM 0 H HIS A 30 -5.863 -5.812 -1.209 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.620 -6.057 1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.899 -5.733 0.315 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.172 -5.768 2.046 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.311 -7.859 1.015 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.459 -8.434 1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.689 -10.374 1.007 1.00 0.00 H new ATOM 431 N TYR A 31 -5.645 -3.614 2.182 1.00 0.00 N ATOM 432 CA TYR A 31 -5.634 -2.178 2.433 1.00 0.00 C ATOM 433 C TYR A 31 -4.308 -1.742 3.049 1.00 0.00 C ATOM 434 O TYR A 31 -3.605 -2.543 3.664 1.00 0.00 O ATOM 435 CB TYR A 31 -6.790 -1.792 3.358 1.00 0.00 C ATOM 436 CG TYR A 31 -8.126 -1.704 2.656 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.710 -2.830 2.089 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.803 -0.494 2.560 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.931 -2.753 1.446 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.024 -0.410 1.919 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.584 -1.541 1.364 1.00 0.00 C ATOM 442 OH TYR A 31 -11.800 -1.461 0.726 1.00 0.00 O ATOM 0 H TYR A 31 -5.358 -4.183 2.978 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.755 -1.667 1.478 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.860 -2.524 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.568 -0.830 3.820 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.202 -3.781 2.152 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.368 0.394 2.993 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.372 -3.637 1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.538 0.538 1.853 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.126 -0.537 0.758 1.00 0.00 H new ATOM 452 N CYS A 32 -3.974 -0.467 2.879 1.00 0.00 N ATOM 453 CA CYS A 32 -2.733 0.077 3.418 1.00 0.00 C ATOM 454 C CYS A 32 -2.993 0.839 4.713 1.00 0.00 C ATOM 455 O CYS A 32 -4.014 1.512 4.854 1.00 0.00 O ATOM 456 CB CYS A 32 -2.070 1.000 2.394 1.00 0.00 C ATOM 457 SG CYS A 32 -0.309 1.331 2.721 1.00 0.00 S ATOM 0 H CYS A 32 -4.546 0.209 2.372 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.063 -0.755 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.167 0.555 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.609 1.947 2.372 1.00 0.00 H new ATOM 462 N THR A 33 -2.064 0.728 5.657 1.00 0.00 N ATOM 463 CA THR A 33 -2.196 1.408 6.940 1.00 0.00 C ATOM 464 C THR A 33 -1.300 2.643 7.004 1.00 0.00 C ATOM 465 O THR A 33 -0.966 3.122 8.087 1.00 0.00 O ATOM 466 CB THR A 33 -1.847 0.454 8.083 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.043 1.081 9.338 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.417 -0.040 8.035 1.00 0.00 C ATOM 0 H THR A 33 -1.213 0.174 5.558 1.00 0.00 H new ATOM 0 HA THR A 33 -3.232 1.730 7.044 1.00 0.00 H new ATOM 0 HB THR A 33 -2.514 -0.400 7.960 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.752 2.015 9.286 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.236 -0.712 8.874 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.247 -0.573 7.099 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.264 0.809 8.097 1.00 0.00 H new ATOM 476 N GLY A 34 -0.914 3.156 5.837 1.00 0.00 N ATOM 477 CA GLY A 34 -0.062 4.332 5.787 1.00 0.00 C ATOM 478 C GLY A 34 1.177 4.195 6.651 1.00 0.00 C ATOM 479 O GLY A 34 1.731 5.192 7.115 1.00 0.00 O ATOM 0 H GLY A 34 -1.176 2.778 4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.238 4.514 4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.632 5.202 6.112 1.00 0.00 H new ATOM 483 N ARG A 35 1.613 2.958 6.869 1.00 0.00 N ATOM 484 CA ARG A 35 2.793 2.697 7.684 1.00 0.00 C ATOM 485 C ARG A 35 4.025 2.487 6.809 1.00 0.00 C ATOM 486 O ARG A 35 5.139 2.847 7.191 1.00 0.00 O ATOM 487 CB ARG A 35 2.566 1.469 8.568 1.00 0.00 C ATOM 488 CG ARG A 35 1.885 1.788 9.888 1.00 0.00 C ATOM 489 CD ARG A 35 1.958 0.613 10.850 1.00 0.00 C ATOM 490 NE ARG A 35 2.117 1.049 12.236 1.00 0.00 N ATOM 491 CZ ARG A 35 1.132 1.561 12.970 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.083 1.704 12.455 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.363 1.932 14.222 1.00 0.00 N ATOM 0 H ARG A 35 1.167 2.122 6.493 1.00 0.00 H new ATOM 0 HA ARG A 35 2.965 3.567 8.318 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.961 0.745 8.022 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.526 0.994 8.769 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.357 2.660 10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.842 2.048 9.707 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.052 0.014 10.760 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.794 -0.030 10.574 1.00 0.00 H new ATOM 0 HE ARG A 35 3.037 0.955 12.666 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.265 1.421 11.492 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.834 2.097 13.022 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.295 1.825 14.622 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.608 2.325 14.785 1.00 0.00 H new ATOM 507 N SER A 36 3.817 1.901 5.635 1.00 0.00 N ATOM 508 CA SER A 36 4.911 1.643 4.706 1.00 0.00 C ATOM 509 C SER A 36 4.379 1.291 3.321 1.00 0.00 C ATOM 510 O SER A 36 3.173 1.128 3.132 1.00 0.00 O ATOM 511 CB SER A 36 5.795 0.509 5.228 1.00 0.00 C ATOM 512 OG SER A 36 6.849 1.011 6.031 1.00 0.00 O ATOM 0 H SER A 36 2.902 1.596 5.304 1.00 0.00 H new ATOM 0 HA SER A 36 5.507 2.552 4.626 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.192 -0.188 5.809 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.208 -0.050 4.388 1.00 0.00 H new ATOM 0 HG SER A 36 6.512 1.737 6.596 1.00 0.00 H new ATOM 518 N CYS A 37 5.285 1.174 2.357 1.00 0.00 N ATOM 519 CA CYS A 37 4.908 0.841 0.989 1.00 0.00 C ATOM 520 C CYS A 37 4.462 -0.614 0.888 1.00 0.00 C ATOM 521 O CYS A 37 3.621 -0.960 0.058 1.00 0.00 O ATOM 522 CB CYS A 37 6.080 1.093 0.039 1.00 0.00 C ATOM 523 SG CYS A 37 6.345 2.849 -0.364 1.00 0.00 S ATOM 0 H CYS A 37 6.287 1.305 2.498 1.00 0.00 H new ATOM 0 HA CYS A 37 4.073 1.480 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.990 0.693 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.910 0.541 -0.885 1.00 0.00 H new ATOM 528 N GLU A 38 5.030 -1.461 1.739 1.00 0.00 N ATOM 529 CA GLU A 38 4.692 -2.880 1.747 1.00 0.00 C ATOM 530 C GLU A 38 3.323 -3.109 2.380 1.00 0.00 C ATOM 531 O GLU A 38 3.205 -3.232 3.599 1.00 0.00 O ATOM 532 CB GLU A 38 5.757 -3.676 2.503 1.00 0.00 C ATOM 533 CG GLU A 38 6.024 -5.050 1.911 1.00 0.00 C ATOM 534 CD GLU A 38 5.049 -6.099 2.409 1.00 0.00 C ATOM 535 OE1 GLU A 38 5.099 -6.432 3.612 1.00 0.00 O ATOM 536 OE2 GLU A 38 4.236 -6.587 1.597 1.00 0.00 O ATOM 0 H GLU A 38 5.727 -1.190 2.433 1.00 0.00 H new ATOM 0 HA GLU A 38 4.657 -3.226 0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.686 -3.106 2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.444 -3.791 3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.965 -4.991 0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.040 -5.357 2.159 1.00 0.00 H new ATOM 543 N CYS A 39 2.292 -3.167 1.544 1.00 0.00 N ATOM 544 CA CYS A 39 0.932 -3.383 2.023 1.00 0.00 C ATOM 545 C CYS A 39 0.818 -4.720 2.752 1.00 0.00 C ATOM 546 O CYS A 39 1.589 -5.644 2.495 1.00 0.00 O ATOM 547 CB CYS A 39 -0.056 -3.335 0.854 1.00 0.00 C ATOM 548 SG CYS A 39 -1.164 -1.888 0.878 1.00 0.00 S ATOM 0 H CYS A 39 2.372 -3.068 0.532 1.00 0.00 H new ATOM 0 HA CYS A 39 0.688 -2.587 2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.504 -3.336 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.660 -4.242 0.865 1.00 0.00 H new ATOM 553 N PRO A 40 -0.152 -4.840 3.675 1.00 0.00 N ATOM 554 CA PRO A 40 -0.363 -6.072 4.442 1.00 0.00 C ATOM 555 C PRO A 40 -0.889 -7.211 3.574 1.00 0.00 C ATOM 556 O PRO A 40 -1.682 -6.991 2.658 1.00 0.00 O ATOM 557 CB PRO A 40 -1.408 -5.669 5.485 1.00 0.00 C ATOM 558 CG PRO A 40 -2.132 -4.520 4.874 1.00 0.00 C ATOM 559 CD PRO A 40 -1.116 -3.787 4.043 1.00 0.00 C ATOM 0 HA PRO A 40 0.565 -6.447 4.873 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.087 -6.493 5.704 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.938 -5.385 6.427 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.964 -4.865 4.260 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.551 -3.870 5.642 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.570 -3.332 3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.639 -2.985 4.606 1.00 0.00 H new ATOM 567 N SER A 41 -0.442 -8.427 3.868 1.00 0.00 N ATOM 568 CA SER A 41 -0.868 -9.601 3.114 1.00 0.00 C ATOM 569 C SER A 41 -1.987 -10.339 3.843 1.00 0.00 C ATOM 570 O SER A 41 -2.059 -11.567 3.808 1.00 0.00 O ATOM 571 CB SER A 41 0.315 -10.542 2.885 1.00 0.00 C ATOM 572 OG SER A 41 0.671 -11.216 4.080 1.00 0.00 O ATOM 0 H SER A 41 0.215 -8.626 4.623 1.00 0.00 H new ATOM 0 HA SER A 41 -1.248 -9.265 2.149 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.060 -11.271 2.115 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.169 -9.974 2.516 1.00 0.00 H new ATOM 0 HG SER A 41 1.429 -11.813 3.906 1.00 0.00 H new ATOM 578 N TYR A 42 -2.857 -9.581 4.503 1.00 0.00 N ATOM 579 CA TYR A 42 -3.972 -10.164 5.240 1.00 0.00 C ATOM 580 C TYR A 42 -5.197 -9.253 5.185 1.00 0.00 C ATOM 581 O TYR A 42 -5.077 -8.053 4.937 1.00 0.00 O ATOM 582 CB TYR A 42 -3.574 -10.414 6.695 1.00 0.00 C ATOM 583 CG TYR A 42 -3.127 -9.167 7.425 1.00 0.00 C ATOM 584 CD1 TYR A 42 -1.831 -8.685 7.287 1.00 0.00 C ATOM 585 CD2 TYR A 42 -4.001 -8.472 8.251 1.00 0.00 C ATOM 586 CE1 TYR A 42 -1.419 -7.546 7.953 1.00 0.00 C ATOM 587 CE2 TYR A 42 -3.597 -7.332 8.919 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.306 -6.874 8.767 1.00 0.00 C ATOM 589 OH TYR A 42 -1.899 -5.739 9.431 1.00 0.00 O ATOM 0 H TYR A 42 -2.811 -8.563 4.542 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.227 -11.115 4.772 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.421 -10.851 7.224 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.769 -11.148 6.721 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.134 -9.209 6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.013 -8.829 8.373 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.408 -7.184 7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.289 -6.803 9.557 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.643 -5.386 9.961 1.00 0.00 H new ATOM 599 N PRO A 43 -6.396 -9.815 5.416 1.00 0.00 N ATOM 600 CA PRO A 43 -7.645 -9.047 5.392 1.00 0.00 C ATOM 601 C PRO A 43 -7.584 -7.813 6.285 1.00 0.00 C ATOM 602 O PRO A 43 -7.236 -7.904 7.463 1.00 0.00 O ATOM 603 CB PRO A 43 -8.684 -10.039 5.921 1.00 0.00 C ATOM 604 CG PRO A 43 -8.120 -11.381 5.608 1.00 0.00 C ATOM 605 CD PRO A 43 -6.627 -11.240 5.720 1.00 0.00 C ATOM 0 HA PRO A 43 -7.869 -8.666 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.840 -9.915 6.993 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.651 -9.894 5.439 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.494 -12.133 6.303 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.408 -11.701 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.272 -11.501 6.717 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.108 -11.891 5.016 1.00 0.00 H new ATOM 613 N GLY A 44 -7.925 -6.661 5.718 1.00 0.00 N ATOM 614 CA GLY A 44 -7.902 -5.425 6.478 1.00 0.00 C ATOM 615 C GLY A 44 -6.620 -4.641 6.273 1.00 0.00 C ATOM 616 O GLY A 44 -6.317 -3.768 7.113 1.00 0.00 O ATOM 617 OXT GLY A 44 -5.920 -4.900 5.272 1.00 0.00 O ATOM 0 H GLY A 44 -8.217 -6.561 4.746 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.752 -4.808 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.020 -5.652 7.538 1.00 0.00 H new