USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 61:sc= 0.0998 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 -130:sc= -0.0535 USER MOD Single : A 21 THR OG1 : rot 41:sc= 0.0573 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.19 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 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.245 F(o=-0.98,f=-0.25) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 140:sc= -0.342 USER MOD Single : A 36 SER OG : rot 180:sc= -0.615 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 12.753 8.272 -3.897 1.00 0.00 N ATOM 43 CA CYS A 4 11.331 8.068 -4.145 1.00 0.00 C ATOM 44 C CYS A 4 10.652 7.435 -2.935 1.00 0.00 C ATOM 45 O CYS A 4 11.243 7.337 -1.859 1.00 0.00 O ATOM 46 CB CYS A 4 11.128 7.182 -5.375 1.00 0.00 C ATOM 47 SG CYS A 4 12.128 7.666 -6.819 1.00 0.00 S ATOM 0 HA CYS A 4 10.878 9.042 -4.327 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.368 6.152 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.074 7.203 -5.654 1.00 0.00 H new ATOM 52 N THR A 5 9.407 7.006 -3.119 1.00 0.00 N ATOM 53 CA THR A 5 8.647 6.379 -2.044 1.00 0.00 C ATOM 54 C THR A 5 8.598 4.866 -2.226 1.00 0.00 C ATOM 55 O THR A 5 7.746 4.344 -2.945 1.00 0.00 O ATOM 56 CB THR A 5 7.227 6.945 -1.998 1.00 0.00 C ATOM 57 OG1 THR A 5 7.188 8.249 -2.552 1.00 0.00 O ATOM 58 CG2 THR A 5 6.658 7.024 -0.598 1.00 0.00 C ATOM 0 H THR A 5 8.903 7.081 -4.003 1.00 0.00 H new ATOM 0 HA THR A 5 9.148 6.598 -1.101 1.00 0.00 H new ATOM 0 HB THR A 5 6.621 6.250 -2.580 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.271 8.593 -2.515 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.649 7.434 -0.638 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.627 6.026 -0.161 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.288 7.669 0.015 1.00 0.00 H new ATOM 66 N THR A 6 9.519 4.166 -1.571 1.00 0.00 N ATOM 67 CA THR A 6 9.581 2.712 -1.662 1.00 0.00 C ATOM 68 C THR A 6 8.631 2.062 -0.661 1.00 0.00 C ATOM 69 O THR A 6 8.484 2.533 0.467 1.00 0.00 O ATOM 70 CB THR A 6 11.012 2.223 -1.421 1.00 0.00 C ATOM 71 OG1 THR A 6 11.772 3.209 -0.742 1.00 0.00 O ATOM 72 CG2 THR A 6 11.747 1.872 -2.696 1.00 0.00 C ATOM 0 H THR A 6 10.232 4.582 -0.972 1.00 0.00 H new ATOM 0 HA THR A 6 9.272 2.423 -2.667 1.00 0.00 H new ATOM 0 HB THR A 6 10.911 1.320 -0.819 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.363 3.395 0.129 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.754 1.533 -2.454 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.212 1.078 -3.217 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.805 2.752 -3.337 1.00 0.00 H new ATOM 80 N GLY A 7 7.989 0.977 -1.082 1.00 0.00 N ATOM 81 CA GLY A 7 7.062 0.279 -0.211 1.00 0.00 C ATOM 82 C GLY A 7 6.195 -0.715 -0.963 1.00 0.00 C ATOM 83 O GLY A 7 6.413 -0.957 -2.150 1.00 0.00 O ATOM 0 H GLY A 7 8.094 0.569 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.621 -0.245 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.424 1.005 0.292 1.00 0.00 H new ATOM 87 N PRO A 8 5.196 -1.312 -0.292 1.00 0.00 N ATOM 88 CA PRO A 8 4.298 -2.289 -0.916 1.00 0.00 C ATOM 89 C PRO A 8 3.305 -1.642 -1.878 1.00 0.00 C ATOM 90 O PRO A 8 2.765 -2.304 -2.763 1.00 0.00 O ATOM 91 CB PRO A 8 3.563 -2.902 0.276 1.00 0.00 C ATOM 92 CG PRO A 8 3.573 -1.833 1.313 1.00 0.00 C ATOM 93 CD PRO A 8 4.865 -1.085 1.128 1.00 0.00 C ATOM 0 HA PRO A 8 4.844 -3.013 -1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.545 -3.187 0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.064 -3.803 0.630 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.717 -1.168 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.510 -2.260 2.314 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.749 -0.024 1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.646 -1.464 1.787 1.00 0.00 H new ATOM 101 N CYS A 9 3.067 -0.346 -1.698 1.00 0.00 N ATOM 102 CA CYS A 9 2.136 0.384 -2.552 1.00 0.00 C ATOM 103 C CYS A 9 2.867 1.094 -3.690 1.00 0.00 C ATOM 104 O CYS A 9 2.352 2.053 -4.264 1.00 0.00 O ATOM 105 CB CYS A 9 1.346 1.401 -1.724 1.00 0.00 C ATOM 106 SG CYS A 9 -0.318 0.836 -1.242 1.00 0.00 S ATOM 0 H CYS A 9 3.505 0.219 -0.970 1.00 0.00 H new ATOM 0 HA CYS A 9 1.446 -0.338 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.912 1.639 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.253 2.325 -2.295 1.00 0.00 H new ATOM 111 N CYS A 10 4.066 0.618 -4.014 1.00 0.00 N ATOM 112 CA CYS A 10 4.858 1.213 -5.085 1.00 0.00 C ATOM 113 C CYS A 10 5.679 0.151 -5.808 1.00 0.00 C ATOM 114 O CYS A 10 5.750 -0.998 -5.372 1.00 0.00 O ATOM 115 CB CYS A 10 5.786 2.295 -4.528 1.00 0.00 C ATOM 116 SG CYS A 10 5.001 3.400 -3.310 1.00 0.00 S ATOM 0 H CYS A 10 4.509 -0.176 -3.551 1.00 0.00 H new ATOM 0 HA CYS A 10 4.170 1.667 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.647 1.815 -4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.163 2.895 -5.356 1.00 0.00 H new ATOM 121 N ARG A 11 6.302 0.544 -6.915 1.00 0.00 N ATOM 122 CA ARG A 11 7.121 -0.373 -7.697 1.00 0.00 C ATOM 123 C ARG A 11 8.603 -0.168 -7.391 1.00 0.00 C ATOM 124 O ARG A 11 9.201 -0.935 -6.637 1.00 0.00 O ATOM 125 CB ARG A 11 6.856 -0.180 -9.193 1.00 0.00 C ATOM 126 CG ARG A 11 7.725 -1.052 -10.086 1.00 0.00 C ATOM 127 CD ARG A 11 7.566 -2.526 -9.749 1.00 0.00 C ATOM 128 NE ARG A 11 8.000 -3.388 -10.846 1.00 0.00 N ATOM 129 CZ ARG A 11 7.722 -4.687 -10.923 1.00 0.00 C ATOM 130 NH1 ARG A 11 7.011 -5.278 -9.970 1.00 0.00 N ATOM 131 NH2 ARG A 11 8.154 -5.398 -11.955 1.00 0.00 N ATOM 0 H ARG A 11 6.255 1.491 -7.290 1.00 0.00 H new ATOM 0 HA ARG A 11 6.851 -1.393 -7.422 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.808 -0.397 -9.398 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.021 0.866 -9.450 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.459 -0.885 -11.130 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.770 -0.762 -9.974 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.145 -2.758 -8.855 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.522 -2.734 -9.516 1.00 0.00 H new ATOM 0 HE ARG A 11 8.548 -2.969 -11.597 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.675 -4.736 -9.174 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.801 -6.274 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.700 -4.949 -12.691 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.941 -6.394 -12.013 1.00 0.00 H new ATOM 145 N GLN A 12 9.189 0.870 -7.979 1.00 0.00 N ATOM 146 CA GLN A 12 10.601 1.170 -7.764 1.00 0.00 C ATOM 147 C GLN A 12 10.839 2.672 -7.596 1.00 0.00 C ATOM 148 O GLN A 12 11.984 3.116 -7.520 1.00 0.00 O ATOM 149 CB GLN A 12 11.437 0.640 -8.930 1.00 0.00 C ATOM 150 CG GLN A 12 12.808 0.134 -8.515 1.00 0.00 C ATOM 151 CD GLN A 12 12.818 -1.355 -8.230 1.00 0.00 C ATOM 152 OE1 GLN A 12 12.845 -1.778 -7.074 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.796 -2.160 -9.287 1.00 0.00 N ATOM 0 H GLN A 12 8.710 1.516 -8.606 1.00 0.00 H new ATOM 0 HA GLN A 12 10.907 0.675 -6.842 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.893 -0.169 -9.418 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.560 1.433 -9.668 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.527 0.354 -9.304 1.00 0.00 H new ATOM 0 HG3 GLN A 12 13.136 0.673 -7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.774 -1.766 -10.228 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.801 -3.172 -9.158 1.00 0.00 H new ATOM 162 N CYS A 13 9.758 3.451 -7.534 1.00 0.00 N ATOM 163 CA CYS A 13 9.863 4.900 -7.372 1.00 0.00 C ATOM 164 C CYS A 13 8.487 5.560 -7.420 1.00 0.00 C ATOM 165 O CYS A 13 8.248 6.567 -6.754 1.00 0.00 O ATOM 166 CB CYS A 13 10.764 5.500 -8.458 1.00 0.00 C ATOM 167 SG CYS A 13 10.899 7.318 -8.398 1.00 0.00 S ATOM 0 H CYS A 13 8.801 3.102 -7.594 1.00 0.00 H new ATOM 0 HA CYS A 13 10.306 5.093 -6.395 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.761 5.070 -8.366 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.380 5.208 -9.435 1.00 0.00 H new ATOM 172 N LYS A 14 7.585 4.990 -8.214 1.00 0.00 N ATOM 173 CA LYS A 14 6.237 5.529 -8.347 1.00 0.00 C ATOM 174 C LYS A 14 5.230 4.646 -7.623 1.00 0.00 C ATOM 175 O LYS A 14 5.212 3.428 -7.807 1.00 0.00 O ATOM 176 CB LYS A 14 5.858 5.653 -9.824 1.00 0.00 C ATOM 177 CG LYS A 14 6.867 6.435 -10.648 1.00 0.00 C ATOM 178 CD LYS A 14 7.876 5.514 -11.314 1.00 0.00 C ATOM 179 CE LYS A 14 7.335 4.940 -12.613 1.00 0.00 C ATOM 180 NZ LYS A 14 8.415 4.358 -13.456 1.00 0.00 N ATOM 0 H LYS A 14 7.764 4.156 -8.774 1.00 0.00 H new ATOM 0 HA LYS A 14 6.219 6.520 -7.892 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.751 4.655 -10.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.885 6.138 -9.901 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.345 7.016 -11.409 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.389 7.146 -10.007 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.796 6.064 -11.513 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.132 4.701 -10.635 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.595 4.171 -12.390 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.822 5.724 -13.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.004 3.977 -14.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.108 5.097 -13.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.888 3.593 -12.935 1.00 0.00 H new ATOM 194 N LEU A 15 4.394 5.264 -6.798 1.00 0.00 N ATOM 195 CA LEU A 15 3.387 4.530 -6.046 1.00 0.00 C ATOM 196 C LEU A 15 2.181 4.206 -6.922 1.00 0.00 C ATOM 197 O LEU A 15 1.928 4.880 -7.921 1.00 0.00 O ATOM 198 CB LEU A 15 2.944 5.335 -4.823 1.00 0.00 C ATOM 199 CG LEU A 15 2.164 6.612 -5.136 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.675 6.317 -5.236 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.429 7.671 -4.076 1.00 0.00 C ATOM 0 H LEU A 15 4.394 6.271 -6.634 1.00 0.00 H new ATOM 0 HA LEU A 15 3.832 3.593 -5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.327 4.696 -4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.827 5.600 -4.242 1.00 0.00 H new ATOM 0 HG LEU A 15 2.503 6.996 -6.098 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.136 7.238 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.500 5.592 -6.031 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.320 5.909 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.866 8.573 -4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.118 7.296 -3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.494 7.903 -4.052 1.00 0.00 H new ATOM 213 N LYS A 16 1.441 3.170 -6.541 1.00 0.00 N ATOM 214 CA LYS A 16 0.261 2.756 -7.292 1.00 0.00 C ATOM 215 C LYS A 16 -0.922 3.676 -6.999 1.00 0.00 C ATOM 216 O LYS A 16 -1.011 4.262 -5.920 1.00 0.00 O ATOM 217 CB LYS A 16 -0.106 1.311 -6.950 1.00 0.00 C ATOM 218 CG LYS A 16 0.686 0.280 -7.737 1.00 0.00 C ATOM 219 CD LYS A 16 0.967 -0.961 -6.905 1.00 0.00 C ATOM 220 CE LYS A 16 1.537 -2.085 -7.755 1.00 0.00 C ATOM 221 NZ LYS A 16 1.583 -3.375 -7.012 1.00 0.00 N ATOM 0 H LYS A 16 1.637 2.602 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 16 0.496 2.823 -8.354 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.056 1.146 -5.885 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.169 1.161 -7.137 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.132 0.001 -8.633 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.628 0.718 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.669 -0.715 -6.108 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.046 -1.296 -6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.930 -2.205 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.542 -1.819 -8.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.978 -4.116 -7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.182 -3.269 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.621 -3.643 -6.721 1.00 0.00 H new ATOM 235 N PRO A 17 -1.850 3.816 -7.961 1.00 0.00 N ATOM 236 CA PRO A 17 -3.032 4.670 -7.801 1.00 0.00 C ATOM 237 C PRO A 17 -3.796 4.366 -6.517 1.00 0.00 C ATOM 238 O PRO A 17 -3.872 3.217 -6.085 1.00 0.00 O ATOM 239 CB PRO A 17 -3.885 4.329 -9.025 1.00 0.00 C ATOM 240 CG PRO A 17 -2.912 3.849 -10.044 1.00 0.00 C ATOM 241 CD PRO A 17 -1.821 3.152 -9.278 1.00 0.00 C ATOM 0 HA PRO A 17 -2.767 5.725 -7.731 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.624 3.562 -8.791 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.433 5.201 -9.381 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.389 3.169 -10.750 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.512 4.681 -10.624 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.010 2.082 -9.193 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.852 3.266 -9.764 1.00 0.00 H new ATOM 249 N ALA A 18 -4.361 5.406 -5.913 1.00 0.00 N ATOM 250 CA ALA A 18 -5.120 5.254 -4.678 1.00 0.00 C ATOM 251 C ALA A 18 -6.286 4.289 -4.865 1.00 0.00 C ATOM 252 O ALA A 18 -7.208 4.555 -5.636 1.00 0.00 O ATOM 253 CB ALA A 18 -5.624 6.606 -4.198 1.00 0.00 C ATOM 0 H ALA A 18 -4.307 6.364 -6.259 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.455 4.837 -3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.189 6.477 -3.275 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.776 7.266 -4.015 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.268 7.045 -4.959 1.00 0.00 H new ATOM 259 N GLY A 19 -6.238 3.166 -4.155 1.00 0.00 N ATOM 260 CA GLY A 19 -7.295 2.178 -4.258 1.00 0.00 C ATOM 261 C GLY A 19 -6.760 0.762 -4.345 1.00 0.00 C ATOM 262 O GLY A 19 -7.431 -0.188 -3.943 1.00 0.00 O ATOM 0 H GLY A 19 -5.486 2.923 -3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.952 2.262 -3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.900 2.389 -5.139 1.00 0.00 H new ATOM 266 N THR A 20 -5.548 0.621 -4.873 1.00 0.00 N ATOM 267 CA THR A 20 -4.923 -0.689 -5.012 1.00 0.00 C ATOM 268 C THR A 20 -4.768 -1.366 -3.654 1.00 0.00 C ATOM 269 O THR A 20 -4.622 -0.699 -2.630 1.00 0.00 O ATOM 270 CB THR A 20 -3.556 -0.555 -5.687 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.533 0.564 -6.555 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.167 -1.773 -6.497 1.00 0.00 C ATOM 0 H THR A 20 -4.980 1.398 -5.211 1.00 0.00 H new ATOM 0 HA THR A 20 -5.570 -1.308 -5.634 1.00 0.00 H new ATOM 0 HB THR A 20 -2.842 -0.437 -4.872 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.186 0.292 -7.430 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.188 -1.612 -6.949 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.127 -2.646 -5.845 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.905 -1.939 -7.281 1.00 0.00 H new ATOM 280 N THR A 21 -4.800 -2.694 -3.653 1.00 0.00 N ATOM 281 CA THR A 21 -4.663 -3.462 -2.421 1.00 0.00 C ATOM 282 C THR A 21 -3.236 -3.386 -1.889 1.00 0.00 C ATOM 283 O THR A 21 -2.273 -3.472 -2.651 1.00 0.00 O ATOM 284 CB THR A 21 -5.055 -4.921 -2.658 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.669 -5.339 -3.955 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.540 -5.173 -2.518 1.00 0.00 C ATOM 0 H THR A 21 -4.920 -3.261 -4.492 1.00 0.00 H new ATOM 0 HA THR A 21 -5.332 -3.030 -1.677 1.00 0.00 H new ATOM 0 HB THR A 21 -4.533 -5.489 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.783 -4.977 -4.165 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.749 -6.227 -2.699 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.861 -4.907 -1.511 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.082 -4.566 -3.243 1.00 0.00 H new ATOM 294 N CYS A 22 -3.108 -3.224 -0.576 1.00 0.00 N ATOM 295 CA CYS A 22 -1.798 -3.137 0.059 1.00 0.00 C ATOM 296 C CYS A 22 -1.337 -4.507 0.548 1.00 0.00 C ATOM 297 O CYS A 22 -0.142 -4.800 0.569 1.00 0.00 O ATOM 298 CB CYS A 22 -1.839 -2.153 1.229 1.00 0.00 C ATOM 299 SG CYS A 22 -0.309 -1.188 1.444 1.00 0.00 S ATOM 0 H CYS A 22 -3.895 -3.150 0.069 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.086 -2.778 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.672 -1.465 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.040 -2.705 2.147 1.00 0.00 H new ATOM 304 N TRP A 23 -2.294 -5.342 0.940 1.00 0.00 N ATOM 305 CA TRP A 23 -1.987 -6.681 1.428 1.00 0.00 C ATOM 306 C TRP A 23 -3.196 -7.600 1.293 1.00 0.00 C ATOM 307 O TRP A 23 -4.230 -7.380 1.924 1.00 0.00 O ATOM 308 CB TRP A 23 -1.537 -6.623 2.889 1.00 0.00 C ATOM 309 CG TRP A 23 -0.680 -7.783 3.294 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.371 -8.307 2.598 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.803 -8.565 4.487 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.911 -9.367 3.287 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.207 -9.545 4.450 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.668 -8.531 5.585 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.375 -10.481 5.467 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.500 -9.461 6.594 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.486 -10.425 6.529 1.00 0.00 C ATOM 0 H TRP A 23 -3.288 -5.115 0.929 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.177 -7.085 0.821 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.985 -5.698 3.055 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.417 -6.589 3.531 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.726 -7.942 1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.706 -9.929 2.983 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.453 -7.792 5.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.157 -11.225 5.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.162 -9.444 7.447 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.382 -11.138 7.333 1.00 0.00 H new ATOM 328 N ARG A 24 -3.060 -8.632 0.466 1.00 0.00 N ATOM 329 CA ARG A 24 -4.141 -9.585 0.248 1.00 0.00 C ATOM 330 C ARG A 24 -3.940 -10.839 1.092 1.00 0.00 C ATOM 331 O ARG A 24 -2.849 -11.409 1.124 1.00 0.00 O ATOM 332 CB ARG A 24 -4.227 -9.961 -1.232 1.00 0.00 C ATOM 333 CG ARG A 24 -4.846 -8.877 -2.100 1.00 0.00 C ATOM 334 CD ARG A 24 -6.329 -9.123 -2.325 1.00 0.00 C ATOM 335 NE ARG A 24 -6.746 -8.758 -3.677 1.00 0.00 N ATOM 336 CZ ARG A 24 -6.334 -9.388 -4.775 1.00 0.00 C ATOM 337 NH1 ARG A 24 -5.496 -10.413 -4.686 1.00 0.00 N ATOM 338 NH2 ARG A 24 -6.762 -8.992 -5.966 1.00 0.00 N ATOM 0 H ARG A 24 -2.211 -8.829 -0.064 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.075 -9.111 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.226 -10.182 -1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.813 -10.874 -1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.705 -7.905 -1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.332 -8.841 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.553 -10.175 -2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.906 -8.548 -1.600 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.390 -7.975 -3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.164 -10.722 -3.773 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.184 -10.892 -5.531 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.407 -8.205 -6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.447 -9.474 -6.808 1.00 0.00 H new ATOM 352 N THR A 25 -4.998 -11.263 1.775 1.00 0.00 N ATOM 353 CA THR A 25 -4.937 -12.450 2.619 1.00 0.00 C ATOM 354 C THR A 25 -6.305 -12.763 3.217 1.00 0.00 C ATOM 355 O THR A 25 -7.188 -11.906 3.254 1.00 0.00 O ATOM 356 CB THR A 25 -3.912 -12.254 3.737 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.993 -13.307 4.682 1.00 0.00 O ATOM 358 CG2 THR A 25 -4.085 -10.950 4.486 1.00 0.00 C ATOM 0 H THR A 25 -5.908 -10.802 1.760 1.00 0.00 H new ATOM 0 HA THR A 25 -4.631 -13.292 1.998 1.00 0.00 H new ATOM 0 HB THR A 25 -2.942 -12.243 3.241 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.329 -13.165 5.388 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.326 -10.874 5.265 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.978 -10.115 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.075 -10.920 4.940 1.00 0.00 H new ATOM 366 N SER A 26 -6.473 -13.996 3.684 1.00 0.00 N ATOM 367 CA SER A 26 -7.734 -14.422 4.281 1.00 0.00 C ATOM 368 C SER A 26 -7.757 -14.120 5.777 1.00 0.00 C ATOM 369 O SER A 26 -7.993 -15.007 6.597 1.00 0.00 O ATOM 370 CB SER A 26 -7.954 -15.918 4.044 1.00 0.00 C ATOM 371 OG SER A 26 -9.335 -16.236 4.039 1.00 0.00 O ATOM 0 H SER A 26 -5.752 -14.717 3.661 1.00 0.00 H new ATOM 0 HA SER A 26 -8.541 -13.865 3.805 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.507 -16.208 3.093 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.449 -16.491 4.822 1.00 0.00 H new ATOM 0 HG SER A 26 -9.449 -17.197 3.884 1.00 0.00 H new ATOM 377 N VAL A 27 -7.511 -12.861 6.124 1.00 0.00 N ATOM 378 CA VAL A 27 -7.504 -12.442 7.520 1.00 0.00 C ATOM 379 C VAL A 27 -7.886 -10.973 7.656 1.00 0.00 C ATOM 380 O VAL A 27 -8.699 -10.606 8.504 1.00 0.00 O ATOM 381 CB VAL A 27 -6.124 -12.663 8.168 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.190 -12.412 9.666 1.00 0.00 C ATOM 383 CG2 VAL A 27 -5.618 -14.068 7.877 1.00 0.00 C ATOM 0 H VAL A 27 -7.314 -12.114 5.458 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.242 -13.056 8.036 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.421 -11.951 7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.206 -12.573 10.106 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.505 -11.385 9.849 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.906 -13.098 10.119 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.642 -14.207 8.342 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.320 -14.798 8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.529 -14.207 6.800 1.00 0.00 H new ATOM 387 N SER A 28 -7.292 -10.138 6.813 1.00 0.00 N ATOM 388 CA SER A 28 -7.565 -8.706 6.833 1.00 0.00 C ATOM 389 C SER A 28 -7.338 -8.088 5.457 1.00 0.00 C ATOM 390 O SER A 28 -6.913 -8.769 4.524 1.00 0.00 O ATOM 391 CB SER A 28 -6.680 -8.011 7.870 1.00 0.00 C ATOM 392 OG SER A 28 -7.022 -8.413 9.185 1.00 0.00 O ATOM 0 H SER A 28 -6.617 -10.428 6.106 1.00 0.00 H new ATOM 0 HA SER A 28 -8.611 -8.565 7.105 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.634 -8.246 7.675 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.787 -6.930 7.778 1.00 0.00 H new ATOM 0 HG SER A 28 -6.441 -7.956 9.828 1.00 0.00 H new ATOM 398 N SER A 29 -7.623 -6.796 5.339 1.00 0.00 N ATOM 399 CA SER A 29 -7.449 -6.087 4.077 1.00 0.00 C ATOM 400 C SER A 29 -7.143 -4.612 4.319 1.00 0.00 C ATOM 401 O SER A 29 -7.991 -3.863 4.804 1.00 0.00 O ATOM 402 CB SER A 29 -8.705 -6.224 3.214 1.00 0.00 C ATOM 403 OG SER A 29 -9.870 -6.296 4.016 1.00 0.00 O ATOM 0 H SER A 29 -7.976 -6.218 6.102 1.00 0.00 H new ATOM 0 HA SER A 29 -6.605 -6.533 3.552 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.779 -5.374 2.536 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.629 -7.119 2.596 1.00 0.00 H new ATOM 0 HG SER A 29 -10.659 -6.381 3.440 1.00 0.00 H new ATOM 409 N HIS A 30 -5.926 -4.202 3.979 1.00 0.00 N ATOM 410 CA HIS A 30 -5.507 -2.817 4.159 1.00 0.00 C ATOM 411 C HIS A 30 -5.428 -2.094 2.818 1.00 0.00 C ATOM 412 O HIS A 30 -4.515 -2.331 2.027 1.00 0.00 O ATOM 413 CB HIS A 30 -4.151 -2.759 4.864 1.00 0.00 C ATOM 414 CG HIS A 30 -4.139 -3.447 6.194 1.00 0.00 C ATOM 415 ND1 HIS A 30 -4.653 -4.639 6.580 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -3.544 -2.907 7.315 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -4.362 -4.794 7.913 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -3.693 -3.737 8.333 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.212 -4.809 3.577 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.251 -2.316 4.778 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.397 -3.214 4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.866 -1.716 5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.036 -1.955 7.355 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.636 -5.644 8.520 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.349 -3.586 9.281 1.00 0.00 H new ATOM 427 N TYR A 31 -6.389 -1.211 2.570 1.00 0.00 N ATOM 428 CA TYR A 31 -6.428 -0.453 1.325 1.00 0.00 C ATOM 429 C TYR A 31 -5.357 0.633 1.315 1.00 0.00 C ATOM 430 O TYR A 31 -4.953 1.130 2.367 1.00 0.00 O ATOM 431 CB TYR A 31 -7.809 0.175 1.128 1.00 0.00 C ATOM 432 CG TYR A 31 -8.864 -0.810 0.678 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.921 -1.153 1.512 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.803 -1.396 -0.580 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.888 -2.053 1.104 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.766 -2.296 -0.995 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.806 -2.621 -0.149 1.00 0.00 C ATOM 438 OH TYR A 31 -11.766 -3.518 -0.559 1.00 0.00 O ATOM 0 H TYR A 31 -7.151 -1.003 3.215 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.229 -1.142 0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.127 0.633 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.733 0.975 0.392 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.988 -0.710 2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.990 -1.144 -1.245 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.704 -2.310 1.764 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.705 -2.743 -1.976 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.561 -3.824 -1.467 1.00 0.00 H new ATOM 448 N CYS A 32 -4.899 0.996 0.121 1.00 0.00 N ATOM 449 CA CYS A 32 -3.875 2.023 -0.025 1.00 0.00 C ATOM 450 C CYS A 32 -4.481 3.417 0.095 1.00 0.00 C ATOM 451 O CYS A 32 -5.700 3.582 0.044 1.00 0.00 O ATOM 452 CB CYS A 32 -3.165 1.876 -1.372 1.00 0.00 C ATOM 453 SG CYS A 32 -1.457 2.510 -1.385 1.00 0.00 S ATOM 0 H CYS A 32 -5.221 0.594 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.148 1.893 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.152 0.822 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.742 2.400 -2.134 1.00 0.00 H new ATOM 458 N THR A 33 -3.622 4.419 0.254 1.00 0.00 N ATOM 459 CA THR A 33 -4.073 5.800 0.381 1.00 0.00 C ATOM 460 C THR A 33 -3.834 6.571 -0.912 1.00 0.00 C ATOM 461 O THR A 33 -4.703 7.310 -1.376 1.00 0.00 O ATOM 462 CB THR A 33 -3.352 6.489 1.541 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.746 7.846 1.641 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.844 6.458 1.412 1.00 0.00 C ATOM 0 H THR A 33 -2.610 4.300 0.298 1.00 0.00 H new ATOM 0 HA THR A 33 -5.144 5.789 0.583 1.00 0.00 H new ATOM 0 HB THR A 33 -3.636 5.928 2.431 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.848 8.088 2.585 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.395 6.964 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.503 5.423 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.547 6.965 0.494 1.00 0.00 H new ATOM 472 N GLY A 34 -2.651 6.395 -1.491 1.00 0.00 N ATOM 473 CA GLY A 34 -2.319 7.081 -2.726 1.00 0.00 C ATOM 474 C GLY A 34 -1.356 8.231 -2.511 1.00 0.00 C ATOM 475 O GLY A 34 -0.578 8.573 -3.402 1.00 0.00 O ATOM 0 H GLY A 34 -1.916 5.789 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.880 6.370 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.233 7.458 -3.185 1.00 0.00 H new ATOM 479 N ARG A 35 -1.407 8.830 -1.325 1.00 0.00 N ATOM 480 CA ARG A 35 -0.532 9.949 -0.996 1.00 0.00 C ATOM 481 C ARG A 35 0.903 9.475 -0.789 1.00 0.00 C ATOM 482 O ARG A 35 1.855 10.203 -1.071 1.00 0.00 O ATOM 483 CB ARG A 35 -1.032 10.662 0.262 1.00 0.00 C ATOM 484 CG ARG A 35 -1.001 9.792 1.507 1.00 0.00 C ATOM 485 CD ARG A 35 -1.447 10.564 2.738 1.00 0.00 C ATOM 486 NE ARG A 35 -2.233 9.735 3.649 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.026 10.225 4.599 1.00 0.00 C ATOM 488 NH1 ARG A 35 -3.142 11.537 4.766 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.706 9.401 5.385 1.00 0.00 N ATOM 0 H ARG A 35 -2.045 8.559 -0.577 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.548 10.648 -1.832 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.422 11.549 0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.053 11.005 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.649 8.927 1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.009 9.411 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.572 10.948 3.262 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.039 11.426 2.431 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.170 8.722 3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.622 12.176 4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.751 11.906 5.496 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.621 8.392 5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.314 9.776 6.113 1.00 0.00 H new ATOM 503 N SER A 36 1.051 8.250 -0.296 1.00 0.00 N ATOM 504 CA SER A 36 2.370 7.678 -0.051 1.00 0.00 C ATOM 505 C SER A 36 2.304 6.155 -0.014 1.00 0.00 C ATOM 506 O SER A 36 1.220 5.570 -0.009 1.00 0.00 O ATOM 507 CB SER A 36 2.942 8.207 1.265 1.00 0.00 C ATOM 508 OG SER A 36 2.515 9.536 1.510 1.00 0.00 O ATOM 0 H SER A 36 0.274 7.634 -0.058 1.00 0.00 H new ATOM 0 HA SER A 36 3.025 7.976 -0.870 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.627 7.563 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.031 8.172 1.232 1.00 0.00 H new ATOM 0 HG SER A 36 2.893 9.850 2.358 1.00 0.00 H new ATOM 514 N CYS A 37 3.470 5.517 0.011 1.00 0.00 N ATOM 515 CA CYS A 37 3.544 4.061 0.048 1.00 0.00 C ATOM 516 C CYS A 37 3.125 3.529 1.415 1.00 0.00 C ATOM 517 O CYS A 37 2.578 2.432 1.524 1.00 0.00 O ATOM 518 CB CYS A 37 4.963 3.594 -0.284 1.00 0.00 C ATOM 519 SG CYS A 37 5.040 2.326 -1.589 1.00 0.00 S ATOM 0 H CYS A 37 4.376 5.985 0.006 1.00 0.00 H new ATOM 0 HA CYS A 37 2.856 3.667 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.555 4.455 -0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.425 3.198 0.620 1.00 0.00 H new ATOM 524 N GLU A 38 3.384 4.315 2.456 1.00 0.00 N ATOM 525 CA GLU A 38 3.033 3.923 3.816 1.00 0.00 C ATOM 526 C GLU A 38 1.531 3.694 3.946 1.00 0.00 C ATOM 527 O GLU A 38 0.737 4.625 3.813 1.00 0.00 O ATOM 528 CB GLU A 38 3.486 4.994 4.810 1.00 0.00 C ATOM 529 CG GLU A 38 4.994 5.177 4.862 1.00 0.00 C ATOM 530 CD GLU A 38 5.474 5.672 6.212 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.141 6.727 6.255 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.183 5.005 7.227 1.00 0.00 O ATOM 0 H GLU A 38 3.836 5.227 2.383 1.00 0.00 H new ATOM 0 HA GLU A 38 3.545 2.988 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.022 5.944 4.544 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.126 4.730 5.804 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.480 4.228 4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.297 5.885 4.091 1.00 0.00 H new ATOM 539 N CYS A 39 1.148 2.448 4.208 1.00 0.00 N ATOM 540 CA CYS A 39 -0.259 2.097 4.357 1.00 0.00 C ATOM 541 C CYS A 39 -0.691 2.183 5.819 1.00 0.00 C ATOM 542 O CYS A 39 0.146 2.269 6.718 1.00 0.00 O ATOM 543 CB CYS A 39 -0.513 0.687 3.821 1.00 0.00 C ATOM 544 SG CYS A 39 -0.966 0.632 2.057 1.00 0.00 S ATOM 0 H CYS A 39 1.792 1.665 4.321 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.848 2.810 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.383 0.085 3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.310 0.226 4.404 1.00 0.00 H new ATOM 549 N PRO A 40 -2.010 2.161 6.077 1.00 0.00 N ATOM 550 CA PRO A 40 -2.550 2.237 7.438 1.00 0.00 C ATOM 551 C PRO A 40 -1.924 1.203 8.368 1.00 0.00 C ATOM 552 O PRO A 40 -1.502 0.133 7.928 1.00 0.00 O ATOM 553 CB PRO A 40 -4.041 1.952 7.247 1.00 0.00 C ATOM 554 CG PRO A 40 -4.327 2.357 5.843 1.00 0.00 C ATOM 555 CD PRO A 40 -3.076 2.060 5.063 1.00 0.00 C ATOM 0 HA PRO A 40 -2.344 3.200 7.904 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.266 0.898 7.409 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.646 2.520 7.954 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.177 1.804 5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.580 3.416 5.786 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.109 1.068 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.929 2.774 4.252 1.00 0.00 H new ATOM 563 N SER A 41 -1.869 1.528 9.655 1.00 0.00 N ATOM 564 CA SER A 41 -1.295 0.627 10.648 1.00 0.00 C ATOM 565 C SER A 41 -2.348 -0.340 11.178 1.00 0.00 C ATOM 566 O SER A 41 -2.042 -1.484 11.515 1.00 0.00 O ATOM 567 CB SER A 41 -0.690 1.426 11.804 1.00 0.00 C ATOM 568 OG SER A 41 -0.056 0.570 12.739 1.00 0.00 O ATOM 0 H SER A 41 -2.215 2.409 10.035 1.00 0.00 H new ATOM 0 HA SER A 41 -0.507 0.049 10.165 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.032 2.144 11.415 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.472 1.999 12.303 1.00 0.00 H new ATOM 0 HG SER A 41 0.324 1.105 13.467 1.00 0.00 H new ATOM 574 N TYR A 42 -3.590 0.128 11.251 1.00 0.00 N ATOM 575 CA TYR A 42 -4.689 -0.695 11.741 1.00 0.00 C ATOM 576 C TYR A 42 -5.418 -1.376 10.584 1.00 0.00 C ATOM 577 O TYR A 42 -5.478 -0.841 9.477 1.00 0.00 O ATOM 578 CB TYR A 42 -5.672 0.156 12.547 1.00 0.00 C ATOM 579 CG TYR A 42 -6.159 1.382 11.808 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.284 1.325 10.995 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.494 2.597 11.924 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.733 2.444 10.318 1.00 0.00 C ATOM 583 CE2 TYR A 42 -5.937 3.719 11.251 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.056 3.638 10.449 1.00 0.00 C ATOM 585 OH TYR A 42 -7.499 4.753 9.777 1.00 0.00 O ATOM 0 H TYR A 42 -3.860 1.073 10.977 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.271 -1.466 12.388 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.530 -0.457 12.821 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.193 0.468 13.475 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.817 0.391 10.890 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.617 2.665 12.550 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -8.609 2.383 9.690 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.409 4.656 11.352 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.911 5.511 9.978 1.00 0.00 H new