USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 2 LYS NZ :NH3+ 164:sc=-0.00744 (180deg=-0.205) USER MOD Single : A 4 ASN : amide:sc= -0.635! C(o=-0.64!,f=-6.5!) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0.697 (180deg=0.672) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0844) USER MOD Single : A 19 ASN : amide:sc= -0.259 K(o=-0.26,f=-3.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.374) USER MOD Single : A 24 MET CE :methyl -144:sc=-0.00984 (180deg=-1.5!) USER MOD Single : A 26 MET CE :methyl -159:sc= 0 (180deg=-0.483) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0246 (180deg=-0.309) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.718 K(o=0.72,f=-3.5!) USER MOD Single : A 46 SER OG : rot -11:sc= 1.52 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.036 K(o=0.036,f=-4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.7! USER MOD Single : A 60 ASN : amide:sc= -2.38 K(o=-2.4,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -7.248 5.222 -2.966 1.00 0.00 N ATOM 41 CA LYS A 2 -7.561 3.975 -2.291 1.00 0.00 C ATOM 42 C LYS A 2 -6.451 2.959 -2.566 1.00 0.00 C ATOM 43 O LYS A 2 -5.937 2.884 -3.679 1.00 0.00 O ATOM 44 CB LYS A 2 -8.917 3.434 -2.746 1.00 0.00 C ATOM 45 CG LYS A 2 -10.021 4.480 -2.818 1.00 0.00 C ATOM 46 CD LYS A 2 -11.371 3.842 -3.109 1.00 0.00 C ATOM 47 CE LYS A 2 -12.433 4.896 -3.390 1.00 0.00 C ATOM 48 NZ LYS A 2 -12.188 5.605 -4.675 1.00 0.00 N ATOM 0 HA LYS A 2 -7.623 4.156 -1.218 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.801 2.978 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.227 2.643 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.070 5.025 -1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.785 5.207 -3.595 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.283 3.174 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.678 3.231 -2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.415 4.423 -3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.451 5.619 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.051 6.108 -4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.413 6.288 -4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.928 4.915 -5.408 1.00 0.00 H new ATOM 62 N CYS A 3 -6.116 2.202 -1.532 1.00 0.00 N ATOM 63 CA CYS A 3 -5.141 1.133 -1.672 1.00 0.00 C ATOM 64 C CYS A 3 -5.757 -0.153 -1.120 1.00 0.00 C ATOM 65 O CYS A 3 -6.724 -0.109 -0.359 1.00 0.00 O ATOM 66 CB CYS A 3 -3.972 1.604 -0.806 1.00 0.00 C ATOM 67 SG CYS A 3 -3.202 3.142 -1.361 1.00 0.00 S ATOM 0 H CYS A 3 -6.502 2.307 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.831 0.930 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.324 1.737 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.214 0.821 -0.783 1.00 0.00 H new ATOM 73 N ASN A 4 -5.173 -1.273 -1.525 1.00 0.00 N ATOM 74 CA ASN A 4 -5.776 -2.569 -1.265 1.00 0.00 C ATOM 75 C ASN A 4 -5.438 -3.008 0.161 1.00 0.00 C ATOM 76 O ASN A 4 -4.493 -2.500 0.762 1.00 0.00 O ATOM 77 CB ASN A 4 -5.328 -3.611 -2.273 1.00 0.00 C ATOM 78 CG ASN A 4 -5.868 -3.385 -3.658 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.909 -2.743 -3.842 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.214 -3.979 -4.623 1.00 0.00 N ATOM 0 H ASN A 4 -4.288 -1.309 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.857 -2.474 -1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.239 -3.619 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.641 -4.596 -1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.559 -3.925 -5.581 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.359 -4.496 -4.417 1.00 0.00 H new ATOM 87 N LYS A 5 -6.227 -3.947 0.660 1.00 0.00 N ATOM 88 CA LYS A 5 -5.978 -4.515 1.973 1.00 0.00 C ATOM 89 C LYS A 5 -6.151 -6.035 1.909 1.00 0.00 C ATOM 90 O LYS A 5 -5.178 -6.767 1.741 1.00 0.00 O ATOM 91 CB LYS A 5 -6.916 -3.906 3.017 1.00 0.00 C ATOM 92 CG LYS A 5 -6.713 -2.414 3.251 1.00 0.00 C ATOM 93 CD LYS A 5 -5.397 -2.139 3.962 1.00 0.00 C ATOM 94 CE LYS A 5 -5.123 -0.646 4.062 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.005 -0.347 4.997 1.00 0.00 N ATOM 0 H LYS A 5 -7.040 -4.329 0.178 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.956 -4.283 2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.946 -4.076 2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.779 -4.432 3.962 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.729 -1.889 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.538 -2.021 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.424 -2.574 4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.583 -2.625 3.425 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.884 -0.254 3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.024 -0.134 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.783 0.668 4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.284 -0.605 5.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.165 -0.895 4.721 1.00 0.00 H new ATOM 109 N LEU A 6 -7.398 -6.461 2.048 1.00 0.00 N ATOM 110 CA LEU A 6 -7.712 -7.879 1.997 1.00 0.00 C ATOM 111 C LEU A 6 -8.002 -8.278 0.549 1.00 0.00 C ATOM 112 O LEU A 6 -8.717 -7.575 -0.163 1.00 0.00 O ATOM 113 CB LEU A 6 -8.904 -8.201 2.905 1.00 0.00 C ATOM 114 CG LEU A 6 -9.301 -9.682 2.962 1.00 0.00 C ATOM 115 CD1 LEU A 6 -8.195 -10.493 3.622 1.00 0.00 C ATOM 116 CD2 LEU A 6 -10.608 -9.830 3.727 1.00 0.00 C ATOM 0 H LEU A 6 -8.202 -5.850 2.196 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.859 -8.452 2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.672 -7.865 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.764 -7.624 2.567 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.443 -10.059 1.949 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.486 -11.543 3.658 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.275 -10.391 3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.031 -10.127 4.636 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.889 -10.882 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.481 -9.450 4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.391 -9.264 3.222 1.00 0.00 H new ATOM 128 N VAL A 7 -7.431 -9.408 0.155 1.00 0.00 N ATOM 129 CA VAL A 7 -7.685 -9.952 -1.169 1.00 0.00 C ATOM 130 C VAL A 7 -9.177 -10.260 -1.312 1.00 0.00 C ATOM 131 O VAL A 7 -9.860 -10.509 -0.319 1.00 0.00 O ATOM 132 CB VAL A 7 -6.863 -11.228 -1.433 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.375 -10.919 -1.400 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.206 -12.303 -0.413 1.00 0.00 C ATOM 0 H VAL A 7 -6.794 -9.961 0.729 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.381 -9.206 -1.904 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.116 -11.601 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.810 -11.832 -1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.139 -10.181 -2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.107 -10.522 -0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.616 -13.197 -0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.981 -11.938 0.589 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.267 -12.545 -0.482 1.00 0.00 H new ATOM 144 N PRO A 8 -9.652 -10.226 -2.585 1.00 0.00 N ATOM 145 CA PRO A 8 -8.764 -9.973 -3.708 1.00 0.00 C ATOM 146 C PRO A 8 -8.560 -8.471 -3.917 1.00 0.00 C ATOM 147 O PRO A 8 -7.438 -8.017 -4.135 1.00 0.00 O ATOM 148 CB PRO A 8 -9.468 -10.635 -4.897 1.00 0.00 C ATOM 149 CG PRO A 8 -10.921 -10.493 -4.593 1.00 0.00 C ATOM 150 CD PRO A 8 -11.026 -10.574 -3.093 1.00 0.00 C ATOM 0 HA PRO A 8 -7.762 -10.375 -3.558 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.209 -10.145 -5.836 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.183 -11.683 -4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.309 -9.544 -4.963 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.501 -11.283 -5.071 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.775 -9.880 -2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.324 -11.572 -2.772 1.00 0.00 H new ATOM 158 N ILE A 9 -9.664 -7.741 -3.843 1.00 0.00 N ATOM 159 CA ILE A 9 -9.690 -6.373 -4.334 1.00 0.00 C ATOM 160 C ILE A 9 -9.908 -5.420 -3.157 1.00 0.00 C ATOM 161 O ILE A 9 -9.567 -4.240 -3.238 1.00 0.00 O ATOM 162 CB ILE A 9 -10.793 -6.162 -5.388 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.616 -7.142 -6.549 1.00 0.00 C ATOM 164 CG2 ILE A 9 -10.781 -4.727 -5.890 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.297 -6.997 -7.275 1.00 0.00 C ATOM 0 H ILE A 9 -10.546 -8.071 -3.451 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.734 -6.167 -4.815 1.00 0.00 H new ATOM 0 HB ILE A 9 -11.760 -6.353 -4.922 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.701 -8.160 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.429 -6.999 -7.260 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.567 -4.595 -6.634 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.954 -4.048 -5.055 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.813 -4.507 -6.341 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.245 -7.725 -8.084 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.217 -5.991 -7.686 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.477 -7.170 -6.578 1.00 0.00 H new ATOM 177 N ALA A 10 -10.473 -5.966 -2.089 1.00 0.00 N ATOM 178 CA ALA A 10 -10.919 -5.145 -0.977 1.00 0.00 C ATOM 179 C ALA A 10 -9.890 -4.044 -0.715 1.00 0.00 C ATOM 180 O ALA A 10 -8.689 -4.308 -0.674 1.00 0.00 O ATOM 181 CB ALA A 10 -11.150 -6.031 0.249 1.00 0.00 C ATOM 0 H ALA A 10 -10.632 -6.967 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.866 -4.660 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.485 -5.416 1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.911 -6.778 0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.219 -6.531 0.517 1.00 0.00 H new ATOM 187 N TYR A 11 -10.397 -2.832 -0.546 1.00 0.00 N ATOM 188 CA TYR A 11 -9.536 -1.665 -0.459 1.00 0.00 C ATOM 189 C TYR A 11 -10.055 -0.678 0.589 1.00 0.00 C ATOM 190 O TYR A 11 -11.226 -0.724 0.966 1.00 0.00 O ATOM 191 CB TYR A 11 -9.585 -1.000 -1.835 1.00 0.00 C ATOM 192 CG TYR A 11 -11.000 -0.685 -2.326 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.679 -1.598 -3.105 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.597 0.511 -1.985 1.00 0.00 C ATOM 195 CE1 TYR A 11 -13.012 -1.303 -3.565 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.930 0.807 -2.446 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.571 -0.114 -3.214 1.00 0.00 C ATOM 198 OH TYR A 11 -14.829 0.165 -3.648 1.00 0.00 O ATOM 0 H TYR A 11 -11.394 -2.633 -0.467 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.526 -1.955 -0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -9.009 -0.075 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.097 -1.652 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.211 -2.535 -3.370 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.066 1.225 -1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.555 -2.010 -4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.409 1.740 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.100 1.048 -3.320 1.00 0.00 H new ATOM 208 N LYS A 12 -9.158 0.192 1.032 1.00 0.00 N ATOM 209 CA LYS A 12 -9.516 1.199 2.015 1.00 0.00 C ATOM 210 C LYS A 12 -9.105 2.581 1.497 1.00 0.00 C ATOM 211 O LYS A 12 -8.242 2.689 0.629 1.00 0.00 O ATOM 212 CB LYS A 12 -8.851 0.906 3.361 1.00 0.00 C ATOM 213 CG LYS A 12 -9.486 -0.238 4.140 1.00 0.00 C ATOM 214 CD LYS A 12 -8.870 -0.375 5.524 1.00 0.00 C ATOM 215 CE LYS A 12 -9.527 -1.495 6.316 1.00 0.00 C ATOM 216 NZ LYS A 12 -8.989 -1.589 7.700 1.00 0.00 N ATOM 0 H LYS A 12 -8.185 0.219 0.728 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.595 1.180 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.800 0.674 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.883 1.808 3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.558 -0.066 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.359 -1.170 3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.802 -0.572 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.975 0.565 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.603 -1.328 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.371 -2.443 5.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.463 -2.365 8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.966 -1.774 7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.161 -0.694 8.201 1.00 0.00 H new ATOM 230 N THR A 13 -9.745 3.599 2.052 1.00 0.00 N ATOM 231 CA THR A 13 -9.496 4.964 1.620 1.00 0.00 C ATOM 232 C THR A 13 -8.248 5.521 2.307 1.00 0.00 C ATOM 233 O THR A 13 -8.114 5.432 3.527 1.00 0.00 O ATOM 234 CB THR A 13 -10.696 5.881 1.916 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.858 5.385 1.239 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.410 7.300 1.450 1.00 0.00 C ATOM 0 H THR A 13 -10.436 3.506 2.797 1.00 0.00 H new ATOM 0 HA THR A 13 -9.341 4.940 0.541 1.00 0.00 H new ATOM 0 HB THR A 13 -10.870 5.891 2.992 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.622 5.969 1.430 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.269 7.934 1.667 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.534 7.685 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.222 7.299 0.376 1.00 0.00 H new ATOM 244 N CYS A 14 -7.367 6.085 1.494 1.00 0.00 N ATOM 245 CA CYS A 14 -6.092 6.572 1.995 1.00 0.00 C ATOM 246 C CYS A 14 -6.359 7.797 2.872 1.00 0.00 C ATOM 247 O CYS A 14 -7.328 8.522 2.657 1.00 0.00 O ATOM 248 CB CYS A 14 -5.121 6.888 0.855 1.00 0.00 C ATOM 249 SG CYS A 14 -4.569 5.433 -0.108 1.00 0.00 S ATOM 0 H CYS A 14 -7.510 6.216 0.493 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.611 5.796 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.597 7.596 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.244 7.385 1.270 1.00 0.00 H new ATOM 255 N PRO A 15 -5.456 7.995 3.870 1.00 0.00 N ATOM 256 CA PRO A 15 -5.515 9.181 4.708 1.00 0.00 C ATOM 257 C PRO A 15 -5.092 10.426 3.923 1.00 0.00 C ATOM 258 O PRO A 15 -4.366 10.326 2.937 1.00 0.00 O ATOM 259 CB PRO A 15 -4.557 8.869 5.862 1.00 0.00 C ATOM 260 CG PRO A 15 -3.528 7.974 5.260 1.00 0.00 C ATOM 261 CD PRO A 15 -4.274 7.124 4.264 1.00 0.00 C ATOM 0 HA PRO A 15 -6.520 9.402 5.066 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.108 9.778 6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.075 8.380 6.687 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.741 8.551 4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.048 7.359 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.653 6.876 3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.599 6.181 4.704 1.00 0.00 H new ATOM 269 N GLU A 16 -5.569 11.571 4.393 1.00 0.00 N ATOM 270 CA GLU A 16 -5.259 12.832 3.741 1.00 0.00 C ATOM 271 C GLU A 16 -3.745 13.042 3.675 1.00 0.00 C ATOM 272 O GLU A 16 -3.046 12.852 4.670 1.00 0.00 O ATOM 273 CB GLU A 16 -5.929 13.995 4.476 1.00 0.00 C ATOM 274 CG GLU A 16 -5.695 15.358 3.842 1.00 0.00 C ATOM 275 CD GLU A 16 -6.423 16.441 4.589 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.086 16.131 5.549 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.226 17.590 4.270 1.00 0.00 O ATOM 0 H GLU A 16 -6.166 11.651 5.216 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.648 12.798 2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.002 13.809 4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.564 14.018 5.503 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.627 15.577 3.829 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.029 15.341 2.805 1.00 0.00 H new ATOM 285 N GLY A 17 -3.282 13.427 2.496 1.00 0.00 N ATOM 286 CA GLY A 17 -1.875 13.732 2.307 1.00 0.00 C ATOM 287 C GLY A 17 -1.129 12.532 1.725 1.00 0.00 C ATOM 288 O GLY A 17 -0.019 12.677 1.208 1.00 0.00 O ATOM 0 H GLY A 17 -3.857 13.535 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.771 14.588 1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.429 14.015 3.261 1.00 0.00 H new ATOM 292 N LYS A 18 -1.763 11.373 1.825 1.00 0.00 N ATOM 293 CA LYS A 18 -1.202 10.159 1.257 1.00 0.00 C ATOM 294 C LYS A 18 -1.772 9.949 -0.148 1.00 0.00 C ATOM 295 O LYS A 18 -2.912 10.319 -0.421 1.00 0.00 O ATOM 296 CB LYS A 18 -1.498 8.953 2.148 1.00 0.00 C ATOM 297 CG LYS A 18 -0.702 8.920 3.447 1.00 0.00 C ATOM 298 CD LYS A 18 -0.873 10.211 4.233 1.00 0.00 C ATOM 299 CE LYS A 18 -0.286 10.090 5.632 1.00 0.00 C ATOM 300 NZ LYS A 18 1.155 9.719 5.601 1.00 0.00 N ATOM 0 H LYS A 18 -2.661 11.249 2.292 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.119 10.262 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.561 8.946 2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.291 8.042 1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.028 8.076 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.354 8.764 3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.387 11.029 3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.932 10.460 4.301 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.405 11.037 6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.842 9.340 6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.558 9.812 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.253 8.735 5.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.662 10.350 4.948 1.00 0.00 H new ATOM 314 N ASN A 19 -0.951 9.352 -1.002 1.00 0.00 N ATOM 315 CA ASN A 19 -1.258 9.296 -2.421 1.00 0.00 C ATOM 316 C ASN A 19 -0.970 7.887 -2.944 1.00 0.00 C ATOM 317 O ASN A 19 -1.789 7.303 -3.650 1.00 0.00 O ATOM 318 CB ASN A 19 -0.484 10.336 -3.209 1.00 0.00 C ATOM 319 CG ASN A 19 -0.789 10.331 -4.681 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.437 9.394 -5.406 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.371 11.411 -5.140 1.00 0.00 N ATOM 0 H ASN A 19 -0.074 8.903 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.315 9.525 -2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.705 11.324 -2.805 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.583 10.166 -3.068 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.553 11.507 -6.139 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.642 12.156 -4.498 1.00 0.00 H new ATOM 328 N LEU A 20 0.199 7.385 -2.577 1.00 0.00 N ATOM 329 CA LEU A 20 0.732 6.189 -3.210 1.00 0.00 C ATOM 330 C LEU A 20 0.193 4.952 -2.488 1.00 0.00 C ATOM 331 O LEU A 20 -0.153 5.020 -1.308 1.00 0.00 O ATOM 332 CB LEU A 20 2.265 6.208 -3.197 1.00 0.00 C ATOM 333 CG LEU A 20 2.907 7.498 -3.722 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.421 7.427 -3.577 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.514 7.705 -5.178 1.00 0.00 C ATOM 0 H LEU A 20 0.793 7.784 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 20 0.412 6.159 -4.252 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.606 6.041 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.628 5.371 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 20 2.549 8.345 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.866 8.348 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.680 7.301 -2.526 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.802 6.581 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.970 8.622 -5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.860 6.859 -5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.429 7.782 -5.255 1.00 0.00 H new ATOM 347 N CYS A 21 0.141 3.852 -3.223 1.00 0.00 N ATOM 348 CA CYS A 21 -0.267 2.581 -2.643 1.00 0.00 C ATOM 349 C CYS A 21 0.953 1.659 -2.600 1.00 0.00 C ATOM 350 O CYS A 21 1.632 1.474 -3.610 1.00 0.00 O ATOM 351 CB CYS A 21 -1.429 1.955 -3.417 1.00 0.00 C ATOM 352 SG CYS A 21 -2.993 2.902 -3.352 1.00 0.00 S ATOM 0 H CYS A 21 0.374 3.813 -4.215 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.635 2.741 -1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.133 1.841 -4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.610 0.954 -3.026 1.00 0.00 H new ATOM 358 N TYR A 22 1.197 1.109 -1.421 1.00 0.00 N ATOM 359 CA TYR A 22 2.371 0.279 -1.211 1.00 0.00 C ATOM 360 C TYR A 22 1.977 -1.116 -0.722 1.00 0.00 C ATOM 361 O TYR A 22 0.879 -1.307 -0.199 1.00 0.00 O ATOM 362 CB TYR A 22 3.321 0.943 -0.210 1.00 0.00 C ATOM 363 CG TYR A 22 2.844 0.877 1.224 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.141 -0.216 2.024 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.100 1.910 1.773 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.709 -0.281 3.335 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.661 1.855 3.082 1.00 0.00 C ATOM 368 CZ TYR A 22 1.968 0.758 3.860 1.00 0.00 C ATOM 369 OH TYR A 22 1.535 0.700 5.164 1.00 0.00 O ATOM 0 H TYR A 22 0.602 1.222 -0.600 1.00 0.00 H new ATOM 0 HA TYR A 22 2.884 0.172 -2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.298 0.465 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.456 1.988 -0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.720 -1.031 1.615 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.860 2.772 1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.950 -1.139 3.945 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.080 2.667 3.494 1.00 0.00 H new ATOM 0 HH TYR A 22 1.028 1.511 5.377 1.00 0.00 H new ATOM 379 N LYS A 23 2.891 -2.055 -0.909 1.00 0.00 N ATOM 380 CA LYS A 23 2.732 -3.381 -0.338 1.00 0.00 C ATOM 381 C LYS A 23 4.046 -3.811 0.316 1.00 0.00 C ATOM 382 O LYS A 23 5.125 -3.475 -0.171 1.00 0.00 O ATOM 383 CB LYS A 23 2.304 -4.388 -1.407 1.00 0.00 C ATOM 384 CG LYS A 23 3.233 -4.460 -2.611 1.00 0.00 C ATOM 385 CD LYS A 23 2.833 -5.586 -3.552 1.00 0.00 C ATOM 386 CE LYS A 23 1.372 -5.474 -3.963 1.00 0.00 C ATOM 387 NZ LYS A 23 0.991 -6.513 -4.957 1.00 0.00 N ATOM 0 H LYS A 23 3.746 -1.924 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 23 1.948 -3.351 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.241 -5.377 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.302 -4.130 -1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.212 -3.511 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.258 -4.612 -2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.465 -5.562 -4.440 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.003 -6.546 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.739 -5.567 -3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.189 -4.485 -4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.298 -6.118 -5.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.836 -6.821 -5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.572 -7.327 -4.465 1.00 0.00 H new ATOM 401 N MET A 24 3.914 -4.548 1.411 1.00 0.00 N ATOM 402 CA MET A 24 5.078 -5.010 2.146 1.00 0.00 C ATOM 403 C MET A 24 5.264 -6.521 1.983 1.00 0.00 C ATOM 404 O MET A 24 4.294 -7.277 2.014 1.00 0.00 O ATOM 405 CB MET A 24 4.944 -4.644 3.623 1.00 0.00 C ATOM 406 CG MET A 24 4.964 -3.148 3.905 1.00 0.00 C ATOM 407 SD MET A 24 5.112 -2.774 5.663 1.00 0.00 S ATOM 408 CE MET A 24 3.451 -3.135 6.227 1.00 0.00 C ATOM 0 H MET A 24 3.018 -4.836 1.806 1.00 0.00 H new ATOM 0 HA MET A 24 5.961 -4.517 1.739 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.012 -5.061 4.005 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.755 -5.117 4.177 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.797 -2.692 3.369 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.051 -2.697 3.517 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.170 -2.429 7.008 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.756 -3.047 5.392 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.414 -4.149 6.625 1.00 0.00 H new ATOM 418 N PHE A 25 6.518 -6.916 1.812 1.00 0.00 N ATOM 419 CA PHE A 25 6.862 -8.327 1.787 1.00 0.00 C ATOM 420 C PHE A 25 7.719 -8.703 2.996 1.00 0.00 C ATOM 421 O PHE A 25 8.171 -7.831 3.738 1.00 0.00 O ATOM 422 CB PHE A 25 7.667 -8.568 0.510 1.00 0.00 C ATOM 423 CG PHE A 25 6.913 -8.227 -0.777 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.291 -9.208 -1.481 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.867 -6.940 -1.216 1.00 0.00 C ATOM 426 CE1 PHE A 25 5.591 -8.892 -2.675 1.00 0.00 C ATOM 427 CE2 PHE A 25 6.165 -6.623 -2.410 1.00 0.00 C ATOM 428 CZ PHE A 25 5.543 -7.605 -3.115 1.00 0.00 C ATOM 0 H PHE A 25 7.308 -6.282 1.689 1.00 0.00 H new ATOM 0 HA PHE A 25 5.956 -8.932 1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.580 -7.975 0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.968 -9.615 0.475 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.329 -10.229 -1.132 1.00 0.00 H new ATOM 0 HD2 PHE A 25 7.364 -6.160 -0.658 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.097 -9.673 -3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.126 -5.601 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.011 -7.364 -4.024 1.00 0.00 H new ATOM 438 N MET A 26 7.919 -10.003 3.160 1.00 0.00 N ATOM 439 CA MET A 26 8.870 -10.498 4.139 1.00 0.00 C ATOM 440 C MET A 26 10.003 -11.271 3.463 1.00 0.00 C ATOM 441 O MET A 26 9.788 -11.931 2.444 1.00 0.00 O ATOM 442 CB MET A 26 8.159 -11.380 5.163 1.00 0.00 C ATOM 443 CG MET A 26 7.131 -10.650 6.017 1.00 0.00 C ATOM 444 SD MET A 26 6.321 -11.735 7.208 1.00 0.00 S ATOM 445 CE MET A 26 5.270 -10.568 8.070 1.00 0.00 C ATOM 0 H MET A 26 7.437 -10.729 2.630 1.00 0.00 H new ATOM 0 HA MET A 26 9.308 -9.642 4.653 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.663 -12.197 4.639 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.905 -11.828 5.819 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.620 -9.834 6.549 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.378 -10.202 5.369 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.996 -10.975 9.043 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.805 -9.628 8.207 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.368 -10.389 7.485 1.00 0.00 H new ATOM 455 N MET A 27 11.185 -11.167 4.052 1.00 0.00 N ATOM 456 CA MET A 27 12.330 -11.918 3.570 1.00 0.00 C ATOM 457 C MET A 27 12.011 -13.412 3.487 1.00 0.00 C ATOM 458 O MET A 27 12.655 -14.148 2.741 1.00 0.00 O ATOM 459 CB MET A 27 13.535 -11.680 4.479 1.00 0.00 C ATOM 460 CG MET A 27 14.182 -10.311 4.320 1.00 0.00 C ATOM 461 SD MET A 27 14.830 -10.038 2.660 1.00 0.00 S ATOM 462 CE MET A 27 16.191 -11.202 2.632 1.00 0.00 C ATOM 0 H MET A 27 11.374 -10.573 4.859 1.00 0.00 H new ATOM 0 HA MET A 27 12.570 -11.569 2.566 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.222 -11.802 5.516 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.283 -12.447 4.279 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.449 -9.538 4.551 1.00 0.00 H new ATOM 0 HG3 MET A 27 14.991 -10.210 5.043 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.848 -10.973 1.793 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.752 -11.128 3.563 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.802 -12.214 2.522 1.00 0.00 H new ATOM 472 N SER A 28 11.017 -13.816 4.264 1.00 0.00 N ATOM 473 CA SER A 28 10.447 -15.145 4.120 1.00 0.00 C ATOM 474 C SER A 28 9.693 -15.249 2.793 1.00 0.00 C ATOM 475 O SER A 28 10.124 -15.959 1.883 1.00 0.00 O ATOM 476 CB SER A 28 9.530 -15.456 5.286 1.00 0.00 C ATOM 477 OG SER A 28 8.968 -16.735 5.188 1.00 0.00 O ATOM 0 H SER A 28 10.592 -13.246 4.995 1.00 0.00 H new ATOM 0 HA SER A 28 11.254 -15.878 4.119 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.090 -15.377 6.218 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.734 -14.713 5.329 1.00 0.00 H new ATOM 0 HG SER A 28 8.385 -16.896 5.959 1.00 0.00 H new ATOM 483 N ASP A 29 8.581 -14.533 2.721 1.00 0.00 N ATOM 484 CA ASP A 29 7.702 -14.627 1.570 1.00 0.00 C ATOM 485 C ASP A 29 7.876 -13.381 0.698 1.00 0.00 C ATOM 486 O ASP A 29 7.209 -12.369 0.915 1.00 0.00 O ATOM 487 CB ASP A 29 6.244 -14.784 2.009 1.00 0.00 C ATOM 488 CG ASP A 29 5.261 -14.985 0.863 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.684 -14.965 -0.267 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.129 -15.314 1.130 1.00 0.00 O ATOM 0 H ASP A 29 8.269 -13.884 3.443 1.00 0.00 H new ATOM 0 HA ASP A 29 7.967 -15.510 0.989 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.171 -15.634 2.688 1.00 0.00 H new ATOM 0 HB3 ASP A 29 5.950 -13.899 2.573 1.00 0.00 H new ATOM 496 N LEU A 30 8.775 -13.496 -0.271 1.00 0.00 N ATOM 497 CA LEU A 30 8.975 -12.427 -1.234 1.00 0.00 C ATOM 498 C LEU A 30 7.879 -12.493 -2.297 1.00 0.00 C ATOM 499 O LEU A 30 7.509 -11.474 -2.878 1.00 0.00 O ATOM 500 CB LEU A 30 10.392 -12.484 -1.809 1.00 0.00 C ATOM 501 CG LEU A 30 11.504 -11.936 -0.910 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.084 -10.614 -0.265 1.00 0.00 C ATOM 503 CD2 LEU A 30 11.928 -12.972 0.132 1.00 0.00 C ATOM 0 H LEU A 30 9.371 -14.312 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 30 8.890 -11.455 -0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.624 -13.522 -2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.404 -11.930 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 30 12.375 -11.730 -1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.891 -10.246 0.368 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.870 -9.881 -1.043 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.191 -10.772 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.719 -12.557 0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.072 -13.233 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.296 -13.866 -0.372 1.00 0.00 H new ATOM 515 N THR A 31 7.386 -13.703 -2.521 1.00 0.00 N ATOM 516 CA THR A 31 6.502 -13.956 -3.645 1.00 0.00 C ATOM 517 C THR A 31 5.171 -13.226 -3.450 1.00 0.00 C ATOM 518 O THR A 31 4.631 -12.648 -4.394 1.00 0.00 O ATOM 519 CB THR A 31 6.239 -15.461 -3.830 1.00 0.00 C ATOM 520 OG1 THR A 31 7.476 -16.137 -4.090 1.00 0.00 O ATOM 521 CG2 THR A 31 5.284 -15.697 -4.990 1.00 0.00 C ATOM 0 H THR A 31 7.583 -14.519 -1.942 1.00 0.00 H new ATOM 0 HA THR A 31 6.997 -13.581 -4.541 1.00 0.00 H new ATOM 0 HB THR A 31 5.789 -15.850 -2.917 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.307 -17.095 -4.206 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.110 -16.767 -5.106 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.338 -15.195 -4.790 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.719 -15.299 -5.907 1.00 0.00 H new ATOM 529 N ILE A 32 4.680 -13.274 -2.223 1.00 0.00 N ATOM 530 CA ILE A 32 3.368 -12.728 -1.917 1.00 0.00 C ATOM 531 C ILE A 32 3.494 -11.714 -0.778 1.00 0.00 C ATOM 532 O ILE A 32 4.041 -12.027 0.278 1.00 0.00 O ATOM 533 CB ILE A 32 2.365 -13.829 -1.525 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.111 -14.765 -2.709 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.062 -13.213 -1.041 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.457 -14.089 -3.893 1.00 0.00 C ATOM 0 H ILE A 32 5.167 -13.683 -1.426 1.00 0.00 H new ATOM 0 HA ILE A 32 2.988 -12.241 -2.815 1.00 0.00 H new ATOM 0 HB ILE A 32 2.792 -14.413 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.059 -15.198 -3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.479 -15.590 -2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.364 -14.005 -0.768 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.257 -12.586 -0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.629 -12.606 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.310 -14.816 -4.691 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.492 -13.680 -3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.097 -13.282 -4.251 1.00 0.00 H new ATOM 548 N PRO A 33 2.966 -10.487 -1.037 1.00 0.00 N ATOM 549 CA PRO A 33 2.989 -9.434 -0.038 1.00 0.00 C ATOM 550 C PRO A 33 2.030 -9.747 1.112 1.00 0.00 C ATOM 551 O PRO A 33 1.096 -10.529 0.948 1.00 0.00 O ATOM 552 CB PRO A 33 2.577 -8.178 -0.812 1.00 0.00 C ATOM 553 CG PRO A 33 1.737 -8.690 -1.931 1.00 0.00 C ATOM 554 CD PRO A 33 2.343 -10.015 -2.311 1.00 0.00 C ATOM 0 HA PRO A 33 3.964 -9.316 0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.019 -7.487 -0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.447 -7.637 -1.184 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.699 -8.807 -1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.742 -7.999 -2.774 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.588 -10.713 -2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.083 -9.906 -3.104 1.00 0.00 H new ATOM 562 N VAL A 34 2.293 -9.118 2.250 1.00 0.00 N ATOM 563 CA VAL A 34 1.681 -9.542 3.497 1.00 0.00 C ATOM 564 C VAL A 34 0.745 -8.441 3.999 1.00 0.00 C ATOM 565 O VAL A 34 -0.249 -8.723 4.665 1.00 0.00 O ATOM 566 CB VAL A 34 2.734 -9.863 4.574 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.684 -10.947 4.084 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.508 -8.609 4.953 1.00 0.00 C ATOM 0 H VAL A 34 2.921 -8.319 2.333 1.00 0.00 H new ATOM 0 HA VAL A 34 1.120 -10.456 3.305 1.00 0.00 H new ATOM 0 HB VAL A 34 2.218 -10.231 5.461 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.421 -11.161 4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.119 -11.852 3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.193 -10.605 3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.248 -8.854 5.715 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.013 -8.213 4.072 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.819 -7.860 5.344 1.00 0.00 H new ATOM 578 N LYS A 35 1.099 -7.209 3.663 1.00 0.00 N ATOM 579 CA LYS A 35 0.326 -6.062 4.105 1.00 0.00 C ATOM 580 C LYS A 35 0.343 -4.989 3.014 1.00 0.00 C ATOM 581 O LYS A 35 1.332 -4.842 2.297 1.00 0.00 O ATOM 582 CB LYS A 35 0.876 -5.507 5.420 1.00 0.00 C ATOM 583 CG LYS A 35 0.512 -6.327 6.650 1.00 0.00 C ATOM 584 CD LYS A 35 0.736 -5.534 7.930 1.00 0.00 C ATOM 585 CE LYS A 35 -0.350 -4.487 8.131 1.00 0.00 C ATOM 586 NZ LYS A 35 -0.293 -3.879 9.487 1.00 0.00 N ATOM 0 H LYS A 35 1.911 -6.981 3.090 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.703 -6.374 4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.962 -5.445 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.507 -4.490 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.532 -6.635 6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.112 -7.237 6.674 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.751 -6.213 8.783 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.711 -5.047 7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.244 -3.706 7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.328 -4.945 7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.049 -3.172 9.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.420 -4.620 10.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.630 -3.419 9.623 1.00 0.00 H new ATOM 600 N ARG A 36 -0.763 -4.267 2.920 1.00 0.00 N ATOM 601 CA ARG A 36 -0.865 -3.171 1.971 1.00 0.00 C ATOM 602 C ARG A 36 -1.569 -1.973 2.613 1.00 0.00 C ATOM 603 O ARG A 36 -2.349 -2.137 3.549 1.00 0.00 O ATOM 604 CB ARG A 36 -1.537 -3.594 0.673 1.00 0.00 C ATOM 605 CG ARG A 36 -0.872 -4.760 -0.040 1.00 0.00 C ATOM 606 CD ARG A 36 -1.345 -6.098 0.399 1.00 0.00 C ATOM 607 NE ARG A 36 -2.761 -6.339 0.178 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.293 -6.765 -0.985 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.537 -6.961 -2.042 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.599 -6.957 -1.041 1.00 0.00 N ATOM 0 H ARG A 36 -1.598 -4.419 3.486 1.00 0.00 H new ATOM 0 HA ARG A 36 0.147 -2.867 1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.572 -3.860 0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.560 -2.739 -0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.044 -4.661 -1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.205 -4.699 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.773 -6.862 -0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.131 -6.214 1.461 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.397 -6.174 0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.533 -6.791 -1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.955 -7.284 -2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.176 -6.783 -0.218 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.030 -7.279 -1.907 1.00 0.00 H new ATOM 624 N GLY A 37 -1.266 -0.797 2.086 1.00 0.00 N ATOM 625 CA GLY A 37 -1.775 0.435 2.663 1.00 0.00 C ATOM 626 C GLY A 37 -1.423 1.638 1.786 1.00 0.00 C ATOM 627 O GLY A 37 -0.891 1.477 0.688 1.00 0.00 O ATOM 0 H GLY A 37 -0.674 -0.671 1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.857 0.368 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.358 0.573 3.660 1.00 0.00 H new ATOM 631 N CYS A 38 -1.735 2.817 2.303 1.00 0.00 N ATOM 632 CA CYS A 38 -1.432 4.050 1.593 1.00 0.00 C ATOM 633 C CYS A 38 -0.244 4.723 2.282 1.00 0.00 C ATOM 634 O CYS A 38 -0.006 4.508 3.470 1.00 0.00 O ATOM 635 CB CYS A 38 -2.709 4.874 1.759 1.00 0.00 C ATOM 636 SG CYS A 38 -4.226 4.006 1.294 1.00 0.00 S ATOM 0 H CYS A 38 -2.194 2.946 3.205 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.165 3.918 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.790 5.190 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.624 5.779 1.157 1.00 0.00 H new ATOM 642 N ILE A 39 0.471 5.526 1.508 1.00 0.00 N ATOM 643 CA ILE A 39 1.487 6.398 2.071 1.00 0.00 C ATOM 644 C ILE A 39 1.772 7.540 1.092 1.00 0.00 C ATOM 645 O ILE A 39 1.446 7.445 -0.088 1.00 0.00 O ATOM 646 CB ILE A 39 2.789 5.637 2.379 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.692 6.473 3.290 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.513 5.277 1.091 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.717 5.659 4.047 1.00 0.00 C ATOM 0 H ILE A 39 0.367 5.591 0.495 1.00 0.00 H new ATOM 0 HA ILE A 39 1.108 6.795 3.013 1.00 0.00 H new ATOM 0 HB ILE A 39 2.536 4.713 2.899 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.208 7.220 2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.071 7.013 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.431 4.739 1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.871 4.646 0.477 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.757 6.188 0.544 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.319 6.320 4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.209 4.929 4.677 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.364 5.140 3.340 1.00 0.00 H new ATOM 661 N ASP A 40 2.379 8.592 1.623 1.00 0.00 N ATOM 662 CA ASP A 40 2.698 9.757 0.814 1.00 0.00 C ATOM 663 C ASP A 40 4.082 9.571 0.183 1.00 0.00 C ATOM 664 O ASP A 40 4.256 9.788 -1.015 1.00 0.00 O ATOM 665 CB ASP A 40 2.652 11.035 1.654 1.00 0.00 C ATOM 666 CG ASP A 40 3.479 10.978 2.931 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.917 9.908 3.285 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.800 12.018 3.455 1.00 0.00 O ATOM 0 H ASP A 40 2.658 8.662 2.602 1.00 0.00 H new ATOM 0 HA ASP A 40 1.954 9.857 0.024 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.003 11.868 1.045 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.615 11.246 1.916 1.00 0.00 H new ATOM 674 N VAL A 41 5.029 9.172 1.021 1.00 0.00 N ATOM 675 CA VAL A 41 6.394 8.981 0.566 1.00 0.00 C ATOM 676 C VAL A 41 6.757 7.497 0.667 1.00 0.00 C ATOM 677 O VAL A 41 6.571 6.879 1.715 1.00 0.00 O ATOM 678 CB VAL A 41 7.394 9.818 1.385 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.813 9.592 0.886 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.036 11.295 1.314 1.00 0.00 C ATOM 0 H VAL A 41 4.877 8.976 2.010 1.00 0.00 H new ATOM 0 HA VAL A 41 6.455 9.315 -0.470 1.00 0.00 H new ATOM 0 HB VAL A 41 7.339 9.498 2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.506 10.191 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.070 8.537 0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.881 9.885 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.753 11.872 1.898 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.064 11.627 0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.035 11.446 1.717 1.00 0.00 H new ATOM 690 N CYS A 42 7.270 6.970 -0.434 1.00 0.00 N ATOM 691 CA CYS A 42 7.532 5.543 -0.530 1.00 0.00 C ATOM 692 C CYS A 42 8.702 5.207 0.396 1.00 0.00 C ATOM 693 O CYS A 42 9.796 5.748 0.241 1.00 0.00 O ATOM 694 CB CYS A 42 7.802 5.113 -1.973 1.00 0.00 C ATOM 695 SG CYS A 42 8.016 3.311 -2.209 1.00 0.00 S ATOM 0 H CYS A 42 7.512 7.505 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 42 6.650 4.986 -0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.976 5.452 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.699 5.621 -2.327 1.00 0.00 H new ATOM 701 N PRO A 43 8.425 4.290 1.362 1.00 0.00 N ATOM 702 CA PRO A 43 9.438 3.888 2.324 1.00 0.00 C ATOM 703 C PRO A 43 10.512 3.026 1.660 1.00 0.00 C ATOM 704 O PRO A 43 10.204 2.170 0.831 1.00 0.00 O ATOM 705 CB PRO A 43 8.652 3.119 3.390 1.00 0.00 C ATOM 706 CG PRO A 43 7.453 2.603 2.668 1.00 0.00 C ATOM 707 CD PRO A 43 7.121 3.655 1.645 1.00 0.00 C ATOM 0 HA PRO A 43 9.980 4.731 2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.243 2.305 3.810 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.368 3.767 4.219 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.663 1.645 2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.620 2.444 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.685 3.217 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.400 4.375 2.031 1.00 0.00 H new ATOM 715 N LYS A 44 11.753 3.278 2.050 1.00 0.00 N ATOM 716 CA LYS A 44 12.874 2.518 1.523 1.00 0.00 C ATOM 717 C LYS A 44 12.827 1.093 2.079 1.00 0.00 C ATOM 718 O LYS A 44 12.185 0.842 3.098 1.00 0.00 O ATOM 719 CB LYS A 44 14.200 3.193 1.872 1.00 0.00 C ATOM 720 CG LYS A 44 14.414 4.545 1.204 1.00 0.00 C ATOM 721 CD LYS A 44 15.743 5.162 1.614 1.00 0.00 C ATOM 722 CE LYS A 44 15.989 6.479 0.894 1.00 0.00 C ATOM 723 NZ LYS A 44 17.285 7.095 1.289 1.00 0.00 N ATOM 0 H LYS A 44 12.007 3.999 2.726 1.00 0.00 H new ATOM 0 HA LYS A 44 12.799 2.480 0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.254 3.323 2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.017 2.529 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.385 4.426 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.600 5.218 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.752 5.327 2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.553 4.467 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.980 6.311 -0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.176 7.171 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.414 7.990 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.284 7.279 2.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.063 6.446 1.055 1.00 0.00 H new ATOM 737 N ASN A 45 13.515 0.200 1.385 1.00 0.00 N ATOM 738 CA ASN A 45 13.462 -1.212 1.725 1.00 0.00 C ATOM 739 C ASN A 45 14.231 -1.450 3.024 1.00 0.00 C ATOM 740 O ASN A 45 15.259 -0.818 3.265 1.00 0.00 O ATOM 741 CB ASN A 45 14.007 -2.081 0.606 1.00 0.00 C ATOM 742 CG ASN A 45 13.151 -2.088 -0.629 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.941 -1.840 -0.571 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.753 -2.449 -1.733 1.00 0.00 N ATOM 0 H ASN A 45 14.112 0.426 0.589 1.00 0.00 H new ATOM 0 HA ASN A 45 12.419 -1.495 1.866 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.006 -1.733 0.342 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.111 -3.103 0.970 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.221 -2.537 -2.599 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.754 -2.643 -1.728 1.00 0.00 H new ATOM 751 N SER A 46 13.707 -2.363 3.828 1.00 0.00 N ATOM 752 CA SER A 46 14.362 -2.732 5.071 1.00 0.00 C ATOM 753 C SER A 46 14.956 -4.137 4.953 1.00 0.00 C ATOM 754 O SER A 46 14.755 -4.817 3.947 1.00 0.00 O ATOM 755 CB SER A 46 13.381 -2.657 6.224 1.00 0.00 C ATOM 756 OG SER A 46 12.373 -3.624 6.123 1.00 0.00 O ATOM 0 H SER A 46 12.835 -2.859 3.642 1.00 0.00 H new ATOM 0 HA SER A 46 15.172 -2.030 5.267 1.00 0.00 H new ATOM 0 HB2 SER A 46 13.917 -2.789 7.164 1.00 0.00 H new ATOM 0 HB3 SER A 46 12.930 -1.665 6.251 1.00 0.00 H new ATOM 0 HG SER A 46 12.402 -4.035 5.234 1.00 0.00 H new ATOM 762 N LEU A 47 15.675 -4.532 5.993 1.00 0.00 N ATOM 763 CA LEU A 47 16.343 -5.822 5.996 1.00 0.00 C ATOM 764 C LEU A 47 15.312 -6.925 6.240 1.00 0.00 C ATOM 765 O LEU A 47 15.519 -8.072 5.844 1.00 0.00 O ATOM 766 CB LEU A 47 17.446 -5.857 7.061 1.00 0.00 C ATOM 767 CG LEU A 47 18.599 -4.869 6.838 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.559 -4.912 8.019 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.321 -5.212 5.544 1.00 0.00 C ATOM 0 H LEU A 47 15.810 -3.981 6.840 1.00 0.00 H new ATOM 0 HA LEU A 47 16.815 -5.986 5.027 1.00 0.00 H new ATOM 0 HB2 LEU A 47 16.997 -5.654 8.033 1.00 0.00 H new ATOM 0 HB3 LEU A 47 17.856 -6.866 7.104 1.00 0.00 H new ATOM 0 HG LEU A 47 18.200 -3.858 6.759 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.374 -4.208 7.851 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.027 -4.641 8.931 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.965 -5.918 8.122 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.140 -4.510 5.387 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.719 -6.225 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.623 -5.148 4.710 1.00 0.00 H new ATOM 781 N LEU A 48 14.223 -6.540 6.889 1.00 0.00 N ATOM 782 CA LEU A 48 13.230 -7.507 7.325 1.00 0.00 C ATOM 783 C LEU A 48 12.123 -7.603 6.272 1.00 0.00 C ATOM 784 O LEU A 48 11.770 -8.698 5.834 1.00 0.00 O ATOM 785 CB LEU A 48 12.658 -7.113 8.692 1.00 0.00 C ATOM 786 CG LEU A 48 13.676 -7.070 9.838 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.003 -6.591 11.117 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.281 -8.452 10.032 1.00 0.00 C ATOM 0 H LEU A 48 14.006 -5.571 7.124 1.00 0.00 H new ATOM 0 HA LEU A 48 13.699 -8.485 7.435 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.192 -6.131 8.604 1.00 0.00 H new ATOM 0 HB3 LEU A 48 11.869 -7.818 8.955 1.00 0.00 H new ATOM 0 HG LEU A 48 14.473 -6.370 9.590 1.00 0.00 H new ATOM 0 HD11 LEU A 48 13.734 -6.564 11.925 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.596 -5.592 10.962 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.196 -7.274 11.381 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.005 -8.421 10.847 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.492 -9.164 10.274 1.00 0.00 H new ATOM 0 HD23 LEU A 48 14.781 -8.763 9.114 1.00 0.00 H new ATOM 800 N VAL A 49 11.604 -6.444 5.897 1.00 0.00 N ATOM 801 CA VAL A 49 10.474 -6.387 4.986 1.00 0.00 C ATOM 802 C VAL A 49 10.832 -5.505 3.789 1.00 0.00 C ATOM 803 O VAL A 49 11.583 -4.542 3.927 1.00 0.00 O ATOM 804 CB VAL A 49 9.208 -5.843 5.674 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.740 -6.798 6.762 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.470 -4.463 6.256 1.00 0.00 C ATOM 0 H VAL A 49 11.946 -5.535 6.208 1.00 0.00 H new ATOM 0 HA VAL A 49 10.257 -7.402 4.654 1.00 0.00 H new ATOM 0 HB VAL A 49 8.419 -5.759 4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 49 7.845 -6.397 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.513 -7.769 6.321 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.526 -6.913 7.508 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.565 -4.094 6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.273 -4.524 6.990 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.760 -3.780 5.457 1.00 0.00 H new ATOM 816 N LYS A 50 10.275 -5.866 2.642 1.00 0.00 N ATOM 817 CA LYS A 50 10.515 -5.110 1.424 1.00 0.00 C ATOM 818 C LYS A 50 9.312 -4.209 1.141 1.00 0.00 C ATOM 819 O LYS A 50 8.173 -4.585 1.413 1.00 0.00 O ATOM 820 CB LYS A 50 10.777 -6.047 0.243 1.00 0.00 C ATOM 821 CG LYS A 50 11.027 -5.336 -1.081 1.00 0.00 C ATOM 822 CD LYS A 50 11.272 -6.331 -2.205 1.00 0.00 C ATOM 823 CE LYS A 50 11.520 -5.621 -3.529 1.00 0.00 C ATOM 824 NZ LYS A 50 11.719 -6.583 -4.646 1.00 0.00 N ATOM 0 H LYS A 50 9.659 -6.671 2.530 1.00 0.00 H new ATOM 0 HA LYS A 50 11.403 -4.492 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.640 -6.671 0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.923 -6.714 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.170 -4.710 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.888 -4.674 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.130 -6.956 -1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.412 -6.994 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.675 -4.971 -3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.399 -4.982 -3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.885 -6.060 -5.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.541 -7.187 -4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.871 -7.176 -4.749 1.00 0.00 H new ATOM 838 N TYR A 51 9.606 -3.034 0.603 1.00 0.00 N ATOM 839 CA TYR A 51 8.565 -2.063 0.314 1.00 0.00 C ATOM 840 C TYR A 51 8.458 -1.806 -1.191 1.00 0.00 C ATOM 841 O TYR A 51 9.444 -1.458 -1.836 1.00 0.00 O ATOM 842 CB TYR A 51 8.837 -0.753 1.057 1.00 0.00 C ATOM 843 CG TYR A 51 8.751 -0.873 2.562 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.875 -1.176 3.319 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.548 -0.681 3.222 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.801 -1.287 4.694 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.462 -0.789 4.597 1.00 0.00 C ATOM 848 CZ TYR A 51 8.592 -1.093 5.330 1.00 0.00 C ATOM 849 OH TYR A 51 8.513 -1.201 6.699 1.00 0.00 O ATOM 0 H TYR A 51 10.550 -2.733 0.360 1.00 0.00 H new ATOM 0 HA TYR A 51 7.615 -2.472 0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.830 -0.393 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.123 -0.001 0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.823 -1.327 2.824 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.662 -0.443 2.652 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.685 -1.524 5.268 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.516 -0.636 5.096 1.00 0.00 H new ATOM 0 HH TYR A 51 7.591 -1.034 6.988 1.00 0.00 H new ATOM 859 N VAL A 52 7.250 -1.990 -1.705 1.00 0.00 N ATOM 860 CA VAL A 52 6.958 -1.624 -3.081 1.00 0.00 C ATOM 861 C VAL A 52 5.758 -0.676 -3.111 1.00 0.00 C ATOM 862 O VAL A 52 4.723 -0.962 -2.507 1.00 0.00 O ATOM 863 CB VAL A 52 6.667 -2.859 -3.955 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.380 -2.441 -5.389 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.834 -3.833 -3.909 1.00 0.00 C ATOM 0 H VAL A 52 6.462 -2.388 -1.193 1.00 0.00 H new ATOM 0 HA VAL A 52 7.839 -1.130 -3.491 1.00 0.00 H new ATOM 0 HB VAL A 52 5.784 -3.360 -3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.177 -3.326 -5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.513 -1.781 -5.409 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.245 -1.916 -5.795 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.610 -4.699 -4.532 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.733 -3.341 -4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.996 -4.158 -2.881 1.00 0.00 H new ATOM 875 N CYS A 53 5.935 0.431 -3.816 1.00 0.00 N ATOM 876 CA CYS A 53 4.880 1.424 -3.925 1.00 0.00 C ATOM 877 C CYS A 53 4.504 1.566 -5.400 1.00 0.00 C ATOM 878 O CYS A 53 5.264 1.162 -6.280 1.00 0.00 O ATOM 879 CB CYS A 53 5.299 2.762 -3.312 1.00 0.00 C ATOM 880 SG CYS A 53 6.178 2.631 -1.712 1.00 0.00 S ATOM 0 H CYS A 53 6.793 0.662 -4.317 1.00 0.00 H new ATOM 0 HA CYS A 53 4.008 1.096 -3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.940 3.286 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.409 3.376 -3.173 1.00 0.00 H new ATOM 886 N CYS A 54 3.334 2.142 -5.629 1.00 0.00 N ATOM 887 CA CYS A 54 2.896 2.442 -6.981 1.00 0.00 C ATOM 888 C CYS A 54 1.804 3.511 -6.907 1.00 0.00 C ATOM 889 O CYS A 54 1.063 3.579 -5.928 1.00 0.00 O ATOM 890 CB CYS A 54 2.418 1.187 -7.713 1.00 0.00 C ATOM 891 SG CYS A 54 1.349 0.080 -6.720 1.00 0.00 S ATOM 0 H CYS A 54 2.674 2.410 -4.899 1.00 0.00 H new ATOM 0 HA CYS A 54 3.736 2.823 -7.561 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.873 1.490 -8.607 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.290 0.624 -8.047 1.00 0.00 H new ATOM 897 N ASN A 55 1.739 4.318 -7.956 1.00 0.00 N ATOM 898 CA ASN A 55 1.128 5.633 -7.851 1.00 0.00 C ATOM 899 C ASN A 55 -0.247 5.608 -8.519 1.00 0.00 C ATOM 900 O ASN A 55 -0.658 6.589 -9.139 1.00 0.00 O ATOM 901 CB ASN A 55 2.006 6.712 -8.459 1.00 0.00 C ATOM 902 CG ASN A 55 2.264 6.525 -9.928 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.954 5.477 -10.505 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.903 7.503 -10.518 1.00 0.00 N ATOM 0 H ASN A 55 2.099 4.087 -8.882 1.00 0.00 H new ATOM 0 HA ASN A 55 1.013 5.877 -6.795 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.535 7.682 -8.303 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.960 6.732 -7.931 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.168 7.420 -11.499 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.136 8.348 -9.996 1.00 0.00 H new ATOM 911 N THR A 56 -0.921 4.477 -8.372 1.00 0.00 N ATOM 912 CA THR A 56 -2.288 4.354 -8.845 1.00 0.00 C ATOM 913 C THR A 56 -3.142 3.597 -7.823 1.00 0.00 C ATOM 914 O THR A 56 -2.614 3.034 -6.867 1.00 0.00 O ATOM 915 CB THR A 56 -2.353 3.633 -10.204 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.645 2.390 -10.122 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.735 4.493 -11.295 1.00 0.00 C ATOM 0 H THR A 56 -0.545 3.637 -7.932 1.00 0.00 H new ATOM 0 HA THR A 56 -2.681 5.363 -8.972 1.00 0.00 H new ATOM 0 HB THR A 56 -3.399 3.449 -10.451 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.688 1.931 -10.987 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.790 3.967 -12.248 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.279 5.435 -11.368 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.692 4.695 -11.052 1.00 0.00 H new ATOM 925 N ASP A 57 -4.444 3.612 -8.062 1.00 0.00 N ATOM 926 CA ASP A 57 -5.389 3.100 -7.084 1.00 0.00 C ATOM 927 C ASP A 57 -5.410 1.573 -7.149 1.00 0.00 C ATOM 928 O ASP A 57 -5.351 0.993 -8.232 1.00 0.00 O ATOM 929 CB ASP A 57 -6.788 3.670 -7.328 1.00 0.00 C ATOM 930 CG ASP A 57 -6.958 5.123 -6.908 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.624 5.441 -5.791 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.268 5.932 -7.749 1.00 0.00 O ATOM 0 H ASP A 57 -4.867 3.970 -8.918 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.073 3.412 -6.089 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.023 3.581 -8.389 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.514 3.061 -6.789 1.00 0.00 H new ATOM 938 N ARG A 58 -5.492 0.964 -5.975 1.00 0.00 N ATOM 939 CA ARG A 58 -5.602 -0.482 -5.889 1.00 0.00 C ATOM 940 C ARG A 58 -4.508 -1.149 -6.724 1.00 0.00 C ATOM 941 O ARG A 58 -4.711 -2.231 -7.271 1.00 0.00 O ATOM 942 CB ARG A 58 -6.970 -0.962 -6.376 1.00 0.00 C ATOM 943 CG ARG A 58 -8.096 -0.336 -5.552 1.00 0.00 C ATOM 944 CD ARG A 58 -9.451 -0.525 -6.241 1.00 0.00 C ATOM 945 NE ARG A 58 -10.308 0.658 -6.006 1.00 0.00 N ATOM 946 CZ ARG A 58 -11.578 0.772 -6.449 1.00 0.00 C ATOM 947 NH1 ARG A 58 -12.253 1.876 -6.183 1.00 0.00 N ATOM 948 NH2 ARG A 58 -12.149 -0.226 -7.155 1.00 0.00 N ATOM 0 H ARG A 58 -5.484 1.446 -5.076 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.485 -0.760 -4.842 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.097 -0.703 -7.427 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.024 -2.048 -6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.122 -0.789 -4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.901 0.727 -5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.306 -0.673 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.941 -1.421 -5.859 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.915 1.436 -5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.814 2.627 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -13.214 1.978 -6.511 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.620 -1.075 -7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.109 -0.132 -7.486 1.00 0.00 H new ATOM 962 N CYS A 59 -3.370 -0.474 -6.798 1.00 0.00 N ATOM 963 CA CYS A 59 -2.289 -0.921 -7.658 1.00 0.00 C ATOM 964 C CYS A 59 -1.524 -2.031 -6.933 1.00 0.00 C ATOM 965 O CYS A 59 -0.930 -2.899 -7.570 1.00 0.00 O ATOM 966 CB CYS A 59 -1.371 0.236 -8.062 1.00 0.00 C ATOM 967 SG CYS A 59 -0.445 0.997 -6.679 1.00 0.00 S ATOM 0 H CYS A 59 -3.174 0.380 -6.276 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.700 -1.313 -8.588 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.658 -0.126 -8.803 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.971 1.006 -8.546 1.00 0.00 H new ATOM 973 N ASN A 60 -1.566 -1.965 -5.611 1.00 0.00 N ATOM 974 CA ASN A 60 -0.909 -2.969 -4.790 1.00 0.00 C ATOM 975 C ASN A 60 -1.875 -4.130 -4.545 1.00 0.00 C ATOM 976 O ASN A 60 -1.636 -4.970 -3.677 1.00 0.00 O ATOM 977 CB ASN A 60 -0.506 -2.395 -3.432 1.00 0.00 C ATOM 978 CG ASN A 60 -1.712 -1.787 -2.713 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.854 -1.969 -3.101 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.394 -1.060 -1.646 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.875 -4.227 -5.201 1.00 0.00 O ATOM 0 H ASN A 60 -2.045 -1.232 -5.087 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.016 -3.304 -5.317 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.070 -3.181 -2.816 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.262 -1.634 -3.569 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.128 -0.613 -1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.416 -0.949 -1.377 1.00 0.00 H new