USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 ASN : amide:sc= -0.222 K(o=-0.23,f=-3.1!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 175:sc=-0.00281 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -107:sc= -1.63! (180deg=-4.26!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.00776 K(o=0.0078,f=-3.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -154:sc= 0 (180deg=-0.87) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000324) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.166 X(o=-0.17,f=-0.013) USER MOD Single : A 34 HIS : no HE2:sc= -0.736 K(o=-0.74,f=-2) USER MOD Single : A 36 THR OG1 : rot 7:sc= 0.108 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.860 -7.453 2.288 1.00 0.00 N ATOM 11 CA VAL A 2 4.090 -7.789 1.091 1.00 0.00 C ATOM 12 C VAL A 2 4.393 -6.762 0.017 1.00 0.00 C ATOM 13 O VAL A 2 4.362 -5.578 0.319 1.00 0.00 O ATOM 14 CB VAL A 2 2.562 -7.864 1.383 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.740 -7.950 0.065 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.240 -9.090 2.282 1.00 0.00 C ATOM 0 HA VAL A 2 4.384 -8.781 0.747 1.00 0.00 H new ATOM 0 HB VAL A 2 2.280 -6.950 1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.677 -8.001 0.302 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.934 -7.067 -0.543 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.032 -8.843 -0.488 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.168 -9.127 2.476 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.549 -10.004 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.777 -9.000 3.226 1.00 0.00 H new ATOM 26 N ILE A 3 4.683 -7.220 -1.227 1.00 0.00 N ATOM 27 CA ILE A 3 5.046 -6.336 -2.326 1.00 0.00 C ATOM 28 C ILE A 3 3.979 -6.486 -3.378 1.00 0.00 C ATOM 29 O ILE A 3 3.519 -7.605 -3.547 1.00 0.00 O ATOM 30 CB ILE A 3 6.422 -6.816 -2.885 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.539 -6.842 -1.793 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.844 -6.035 -4.159 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.907 -5.467 -1.175 1.00 0.00 C ATOM 0 H ILE A 3 4.668 -8.208 -1.479 1.00 0.00 H new ATOM 0 HA ILE A 3 5.124 -5.294 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 3 6.285 -7.852 -3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.221 -7.507 -0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.438 -7.276 -2.230 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.807 -6.405 -4.510 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.095 -6.177 -4.938 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.926 -4.974 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.691 -5.601 -0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.262 -4.799 -1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.026 -5.034 -0.701 1.00 0.00 H new ATOM 45 N ILE A 4 3.584 -5.404 -4.095 1.00 0.00 N ATOM 46 CA ILE A 4 2.632 -5.556 -5.193 1.00 0.00 C ATOM 47 C ILE A 4 3.054 -4.664 -6.347 1.00 0.00 C ATOM 48 O ILE A 4 3.489 -3.546 -6.111 1.00 0.00 O ATOM 49 CB ILE A 4 1.143 -5.356 -4.773 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.940 -3.973 -4.087 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.667 -6.529 -3.860 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.546 -3.624 -3.800 1.00 0.00 C ATOM 0 H ILE A 4 3.905 -4.450 -3.930 1.00 0.00 H new ATOM 0 HA ILE A 4 2.664 -6.594 -5.523 1.00 0.00 H new ATOM 0 HB ILE A 4 0.526 -5.366 -5.672 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.494 -3.959 -3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.369 -3.197 -4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.374 -6.371 -3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.757 -7.471 -4.401 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.285 -6.565 -2.963 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.604 -2.646 -3.322 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.102 -3.603 -4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.976 -4.377 -3.139 1.00 0.00 H new ATOM 64 N ASN A 5 2.954 -5.169 -7.599 1.00 0.00 N ATOM 65 CA ASN A 5 3.553 -4.489 -8.752 1.00 0.00 C ATOM 66 C ASN A 5 2.458 -3.771 -9.500 1.00 0.00 C ATOM 67 O ASN A 5 2.066 -4.242 -10.556 1.00 0.00 O ATOM 68 CB ASN A 5 4.256 -5.580 -9.618 1.00 0.00 C ATOM 69 CG ASN A 5 5.309 -6.320 -8.822 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.582 -5.954 -7.690 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.927 -7.376 -9.395 1.00 0.00 N ATOM 0 H ASN A 5 2.468 -6.036 -7.827 1.00 0.00 H new ATOM 0 HA ASN A 5 4.295 -3.744 -8.465 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.514 -6.287 -9.989 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.716 -5.115 -10.490 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.642 -7.890 -8.880 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.679 -7.660 -10.343 1.00 0.00 H new ATOM 78 N VAL A 6 1.946 -2.638 -8.958 1.00 0.00 N ATOM 79 CA VAL A 6 0.813 -1.951 -9.585 1.00 0.00 C ATOM 80 C VAL A 6 1.143 -0.493 -9.825 1.00 0.00 C ATOM 81 O VAL A 6 1.772 0.096 -8.961 1.00 0.00 O ATOM 82 CB VAL A 6 -0.431 -2.081 -8.658 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.675 -1.384 -9.277 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.737 -3.577 -8.370 1.00 0.00 C ATOM 0 H VAL A 6 2.297 -2.197 -8.108 1.00 0.00 H new ATOM 0 HA VAL A 6 0.599 -2.410 -10.550 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.201 -1.580 -7.718 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.526 -1.494 -8.604 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.463 -0.325 -9.424 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.910 -1.844 -10.237 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.609 -3.651 -7.721 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.938 -4.094 -9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.121 -4.036 -7.879 1.00 0.00 H new ATOM 94 N LYS A 7 0.723 0.109 -10.968 1.00 0.00 N ATOM 95 CA LYS A 7 0.969 1.533 -11.188 1.00 0.00 C ATOM 96 C LYS A 7 0.218 2.272 -10.097 1.00 0.00 C ATOM 97 O LYS A 7 -0.976 2.459 -10.269 1.00 0.00 O ATOM 98 CB LYS A 7 0.437 2.001 -12.576 1.00 0.00 C ATOM 99 CG LYS A 7 0.681 3.521 -12.801 1.00 0.00 C ATOM 100 CD LYS A 7 -0.114 4.101 -14.006 1.00 0.00 C ATOM 101 CE LYS A 7 -1.636 4.249 -13.724 1.00 0.00 C ATOM 102 NZ LYS A 7 -2.288 5.003 -14.814 1.00 0.00 N ATOM 0 H LYS A 7 0.228 -0.365 -11.723 1.00 0.00 H new ATOM 0 HA LYS A 7 2.040 1.732 -11.166 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.929 1.432 -13.365 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.630 1.789 -12.648 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.404 4.064 -11.897 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.746 3.691 -12.962 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.297 5.076 -14.268 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.027 3.453 -14.871 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.093 3.264 -13.630 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.789 4.763 -12.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.304 5.095 -14.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.862 5.949 -14.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.157 4.497 -15.713 1.00 0.00 H new ATOM 116 N CYS A 8 0.860 2.708 -8.992 1.00 0.00 N ATOM 117 CA CYS A 8 0.122 3.486 -7.995 1.00 0.00 C ATOM 118 C CYS A 8 0.138 4.921 -8.427 1.00 0.00 C ATOM 119 O CYS A 8 0.981 5.263 -9.243 1.00 0.00 O ATOM 120 CB CYS A 8 0.728 3.434 -6.571 1.00 0.00 C ATOM 121 SG CYS A 8 2.238 4.440 -6.362 1.00 0.00 S ATOM 0 H CYS A 8 1.843 2.541 -8.779 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.877 3.053 -7.940 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.022 3.773 -5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.958 2.398 -6.324 1.00 0.00 H new ATOM 126 N LYS A 9 -0.754 5.764 -7.850 1.00 0.00 N ATOM 127 CA LYS A 9 -0.643 7.206 -8.032 1.00 0.00 C ATOM 128 C LYS A 9 -0.532 7.873 -6.683 1.00 0.00 C ATOM 129 O LYS A 9 0.373 8.681 -6.509 1.00 0.00 O ATOM 130 CB LYS A 9 -1.851 7.731 -8.855 1.00 0.00 C ATOM 131 CG LYS A 9 -1.676 9.198 -9.351 1.00 0.00 C ATOM 132 CD LYS A 9 -1.114 9.342 -10.799 1.00 0.00 C ATOM 133 CE LYS A 9 0.300 8.741 -11.023 1.00 0.00 C ATOM 134 NZ LYS A 9 0.269 7.264 -11.041 1.00 0.00 N ATOM 0 H LYS A 9 -1.537 5.465 -7.269 1.00 0.00 H new ATOM 0 HA LYS A 9 0.258 7.447 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.004 7.081 -9.716 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.752 7.668 -8.244 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.642 9.700 -9.301 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.009 9.720 -8.665 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.808 8.864 -11.490 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.086 10.401 -11.057 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.706 9.108 -11.965 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.970 9.081 -10.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.686 6.897 -10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.716 6.938 -11.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.815 6.915 -11.855 1.00 0.00 H new ATOM 148 N ILE A 10 -1.441 7.557 -5.715 1.00 0.00 N ATOM 149 CA ILE A 10 -1.393 8.164 -4.383 1.00 0.00 C ATOM 150 C ILE A 10 -1.254 7.123 -3.258 1.00 0.00 C ATOM 151 O ILE A 10 -1.870 6.060 -3.233 1.00 0.00 O ATOM 152 CB ILE A 10 -2.570 9.184 -4.189 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.927 8.598 -4.685 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.260 10.538 -4.918 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.190 9.309 -4.121 1.00 0.00 C ATOM 0 H ILE A 10 -2.202 6.891 -5.846 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.476 8.748 -4.310 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.661 9.376 -3.120 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.953 8.651 -5.773 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.971 7.543 -4.416 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.090 11.229 -4.770 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.348 10.972 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.126 10.355 -5.984 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.085 8.833 -4.521 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.195 9.234 -3.034 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.177 10.359 -4.412 1.00 0.00 H new ATOM 167 N SER A 11 -0.391 7.443 -2.265 1.00 0.00 N ATOM 168 CA SER A 11 -0.148 6.515 -1.162 1.00 0.00 C ATOM 169 C SER A 11 -1.464 6.234 -0.488 1.00 0.00 C ATOM 170 O SER A 11 -1.661 5.102 -0.076 1.00 0.00 O ATOM 171 CB SER A 11 0.837 7.092 -0.112 1.00 0.00 C ATOM 172 OG SER A 11 0.296 8.325 0.393 1.00 0.00 O ATOM 0 H SER A 11 0.132 8.317 -2.214 1.00 0.00 H new ATOM 0 HA SER A 11 0.300 5.609 -1.571 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.983 6.381 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.814 7.264 -0.564 1.00 0.00 H new ATOM 0 HG SER A 11 0.907 8.702 1.060 1.00 0.00 H new ATOM 178 N ARG A 12 -2.386 7.216 -0.373 1.00 0.00 N ATOM 179 CA ARG A 12 -3.674 6.923 0.255 1.00 0.00 C ATOM 180 C ARG A 12 -4.428 5.848 -0.507 1.00 0.00 C ATOM 181 O ARG A 12 -5.023 5.003 0.142 1.00 0.00 O ATOM 182 CB ARG A 12 -4.539 8.217 0.365 1.00 0.00 C ATOM 183 CG ARG A 12 -5.895 8.026 1.108 1.00 0.00 C ATOM 184 CD ARG A 12 -5.743 7.878 2.651 1.00 0.00 C ATOM 185 NE ARG A 12 -6.912 7.273 3.291 1.00 0.00 N ATOM 186 CZ ARG A 12 -6.981 7.027 4.578 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.045 7.330 5.446 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.074 6.435 4.982 1.00 0.00 N ATOM 0 H ARG A 12 -2.263 8.176 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.475 6.548 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.961 8.983 0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.739 8.592 -0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.540 8.878 0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.395 7.141 0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.864 7.270 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.566 8.861 3.088 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.713 7.031 2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.190 7.790 5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.173 7.106 6.433 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.803 6.196 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.198 6.212 5.970 1.00 0.00 H new ATOM 202 N GLN A 13 -4.438 5.829 -1.860 1.00 0.00 N ATOM 203 CA GLN A 13 -5.254 4.832 -2.563 1.00 0.00 C ATOM 204 C GLN A 13 -4.691 3.441 -2.428 1.00 0.00 C ATOM 205 O GLN A 13 -5.483 2.525 -2.590 1.00 0.00 O ATOM 206 CB GLN A 13 -5.576 5.083 -4.066 1.00 0.00 C ATOM 207 CG GLN A 13 -4.437 4.622 -5.019 1.00 0.00 C ATOM 208 CD GLN A 13 -4.702 5.054 -6.438 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.000 5.931 -6.916 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.696 4.465 -7.135 1.00 0.00 N ATOM 0 H GLN A 13 -3.912 6.466 -2.459 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.205 4.941 -2.042 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.495 4.558 -4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.762 6.146 -4.219 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.487 5.037 -4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.343 3.537 -4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.261 3.735 -6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.882 4.749 -8.097 1.00 0.00 H new ATOM 219 N CYS A 14 -3.375 3.240 -2.159 1.00 0.00 N ATOM 220 CA CYS A 14 -2.938 1.886 -1.763 1.00 0.00 C ATOM 221 C CYS A 14 -3.136 1.608 -0.279 1.00 0.00 C ATOM 222 O CYS A 14 -3.184 0.450 0.114 1.00 0.00 O ATOM 223 CB CYS A 14 -1.456 1.600 -2.075 1.00 0.00 C ATOM 224 SG CYS A 14 -1.110 1.606 -3.853 1.00 0.00 S ATOM 0 H CYS A 14 -2.644 3.950 -2.205 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.574 1.234 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.833 2.348 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.180 0.632 -1.657 1.00 0.00 H new ATOM 229 N LEU A 15 -3.239 2.648 0.582 1.00 0.00 N ATOM 230 CA LEU A 15 -3.507 2.426 1.997 1.00 0.00 C ATOM 231 C LEU A 15 -4.906 1.860 2.121 1.00 0.00 C ATOM 232 O LEU A 15 -5.073 1.006 2.976 1.00 0.00 O ATOM 233 CB LEU A 15 -3.265 3.728 2.816 1.00 0.00 C ATOM 234 CG LEU A 15 -3.739 3.697 4.295 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.164 2.513 5.123 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.346 5.024 5.003 1.00 0.00 C ATOM 0 H LEU A 15 -3.140 3.627 0.315 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.817 1.700 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.198 3.950 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.769 4.551 2.310 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.820 3.566 4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.544 2.564 6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.469 1.570 4.670 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.076 2.574 5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.681 4.996 6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.263 5.145 4.975 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.818 5.863 4.492 1.00 0.00 H new ATOM 248 N GLU A 16 -5.937 2.242 1.329 1.00 0.00 N ATOM 249 CA GLU A 16 -7.249 1.601 1.518 1.00 0.00 C ATOM 250 C GLU A 16 -7.193 0.078 1.394 1.00 0.00 C ATOM 251 O GLU A 16 -7.512 -0.564 2.382 1.00 0.00 O ATOM 252 CB GLU A 16 -8.428 2.168 0.672 1.00 0.00 C ATOM 253 CG GLU A 16 -8.923 3.565 1.149 1.00 0.00 C ATOM 254 CD GLU A 16 -7.871 4.633 0.998 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.805 5.246 -0.101 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.110 4.873 1.976 1.00 0.00 O ATOM 0 H GLU A 16 -5.890 2.949 0.596 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.483 1.870 2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.115 2.239 -0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.260 1.465 0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.808 3.848 0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.225 3.502 2.194 1.00 0.00 H new ATOM 263 N PRO A 17 -6.828 -0.605 0.283 1.00 0.00 N ATOM 264 CA PRO A 17 -6.874 -2.066 0.280 1.00 0.00 C ATOM 265 C PRO A 17 -5.902 -2.644 1.284 1.00 0.00 C ATOM 266 O PRO A 17 -6.185 -3.713 1.802 1.00 0.00 O ATOM 267 CB PRO A 17 -6.509 -2.373 -1.194 1.00 0.00 C ATOM 268 CG PRO A 17 -5.681 -1.146 -1.642 1.00 0.00 C ATOM 269 CD PRO A 17 -6.384 0.041 -0.939 1.00 0.00 C ATOM 0 HA PRO A 17 -7.826 -2.505 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.933 -3.295 -1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.401 -2.497 -1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.638 -1.233 -1.337 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.688 -1.031 -2.726 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.704 0.871 -0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.214 0.438 -1.524 1.00 0.00 H new ATOM 277 N CYS A 18 -4.768 -1.975 1.595 1.00 0.00 N ATOM 278 CA CYS A 18 -3.858 -2.537 2.595 1.00 0.00 C ATOM 279 C CYS A 18 -4.506 -2.594 3.966 1.00 0.00 C ATOM 280 O CYS A 18 -4.352 -3.601 4.641 1.00 0.00 O ATOM 281 CB CYS A 18 -2.501 -1.774 2.588 1.00 0.00 C ATOM 282 SG CYS A 18 -1.651 -2.169 1.022 1.00 0.00 S ATOM 0 H CYS A 18 -4.478 -1.087 1.185 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.639 -3.571 2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.666 -0.700 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.890 -2.072 3.440 1.00 0.00 H new ATOM 287 N LYS A 19 -5.243 -1.568 4.452 1.00 0.00 N ATOM 288 CA LYS A 19 -5.860 -1.670 5.779 1.00 0.00 C ATOM 289 C LYS A 19 -6.965 -2.702 5.748 1.00 0.00 C ATOM 290 O LYS A 19 -7.152 -3.386 6.742 1.00 0.00 O ATOM 291 CB LYS A 19 -6.295 -0.294 6.374 1.00 0.00 C ATOM 292 CG LYS A 19 -7.578 0.355 5.774 1.00 0.00 C ATOM 293 CD LYS A 19 -8.945 -0.182 6.299 1.00 0.00 C ATOM 294 CE LYS A 19 -9.231 0.161 7.786 1.00 0.00 C ATOM 295 NZ LYS A 19 -10.580 -0.303 8.171 1.00 0.00 N ATOM 0 H LYS A 19 -5.417 -0.692 3.959 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.101 -2.016 6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.447 -0.420 7.446 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.469 0.407 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.538 1.427 5.964 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.553 0.222 4.692 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.745 0.227 5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.970 -1.265 6.176 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.482 -0.308 8.425 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.152 1.237 7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.757 -0.067 9.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.291 0.164 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.642 -1.333 8.043 1.00 0.00 H new ATOM 309 N LYS A 20 -7.705 -2.842 4.621 1.00 0.00 N ATOM 310 CA LYS A 20 -8.779 -3.836 4.571 1.00 0.00 C ATOM 311 C LYS A 20 -8.187 -5.214 4.771 1.00 0.00 C ATOM 312 O LYS A 20 -8.696 -5.964 5.590 1.00 0.00 O ATOM 313 CB LYS A 20 -9.573 -3.801 3.233 1.00 0.00 C ATOM 314 CG LYS A 20 -10.432 -2.513 3.095 1.00 0.00 C ATOM 315 CD LYS A 20 -11.106 -2.337 1.701 1.00 0.00 C ATOM 316 CE LYS A 20 -12.069 -3.488 1.289 1.00 0.00 C ATOM 317 NZ LYS A 20 -11.409 -4.509 0.446 1.00 0.00 N ATOM 0 H LYS A 20 -7.578 -2.296 3.769 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.484 -3.596 5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.876 -3.863 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.220 -4.676 3.173 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.207 -2.524 3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.801 -1.647 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.662 -1.399 1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.326 -2.247 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.465 -3.964 2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.918 -3.070 0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.094 -5.252 0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.054 -4.064 -0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.615 -4.930 0.969 1.00 0.00 H new ATOM 331 N ALA A 21 -7.110 -5.566 4.033 1.00 0.00 N ATOM 332 CA ALA A 21 -6.512 -6.891 4.194 1.00 0.00 C ATOM 333 C ALA A 21 -6.072 -7.093 5.629 1.00 0.00 C ATOM 334 O ALA A 21 -6.398 -8.118 6.206 1.00 0.00 O ATOM 335 CB ALA A 21 -5.296 -7.076 3.249 1.00 0.00 C ATOM 0 H ALA A 21 -6.656 -4.966 3.344 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.268 -7.633 3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.872 -8.070 3.391 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.619 -6.964 2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.541 -6.324 3.477 1.00 0.00 H new ATOM 341 N GLY A 22 -5.336 -6.112 6.204 1.00 0.00 N ATOM 342 CA GLY A 22 -4.880 -6.200 7.596 1.00 0.00 C ATOM 343 C GLY A 22 -3.404 -5.878 7.712 1.00 0.00 C ATOM 344 O GLY A 22 -2.641 -6.677 8.240 1.00 0.00 O ATOM 0 H GLY A 22 -5.051 -5.259 5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.455 -5.510 8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.067 -7.203 7.980 1.00 0.00 H new ATOM 348 N MET A 23 -2.996 -4.688 7.211 1.00 0.00 N ATOM 349 CA MET A 23 -1.589 -4.316 7.174 1.00 0.00 C ATOM 350 C MET A 23 -1.386 -3.219 8.182 1.00 0.00 C ATOM 351 O MET A 23 -2.247 -2.358 8.271 1.00 0.00 O ATOM 352 CB MET A 23 -1.174 -3.817 5.768 1.00 0.00 C ATOM 353 CG MET A 23 -1.512 -4.862 4.670 1.00 0.00 C ATOM 354 SD MET A 23 -0.327 -6.238 4.699 1.00 0.00 S ATOM 355 CE MET A 23 -1.025 -7.271 3.375 1.00 0.00 C ATOM 0 H MET A 23 -3.628 -3.983 6.832 1.00 0.00 H new ATOM 0 HA MET A 23 -0.974 -5.185 7.406 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.684 -2.879 5.548 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.104 -3.608 5.756 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.522 -5.243 4.823 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.497 -4.384 3.690 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.749 -8.312 3.542 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.111 -7.179 3.376 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.634 -6.942 2.412 1.00 0.00 H new ATOM 365 N ARG A 24 -0.267 -3.227 8.933 1.00 0.00 N ATOM 366 CA ARG A 24 -0.044 -2.147 9.876 1.00 0.00 C ATOM 367 C ARG A 24 0.394 -0.978 9.015 1.00 0.00 C ATOM 368 O ARG A 24 -0.083 0.114 9.285 1.00 0.00 O ATOM 369 CB ARG A 24 0.978 -2.588 10.957 1.00 0.00 C ATOM 370 CG ARG A 24 1.024 -1.749 12.272 1.00 0.00 C ATOM 371 CD ARG A 24 1.321 -0.229 12.126 1.00 0.00 C ATOM 372 NE ARG A 24 1.327 0.423 13.440 1.00 0.00 N ATOM 373 CZ ARG A 24 1.580 1.698 13.621 1.00 0.00 C ATOM 374 NH1 ARG A 24 1.883 2.535 12.658 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.513 2.119 14.857 1.00 0.00 N ATOM 0 H ARG A 24 0.460 -3.942 8.900 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.923 -1.862 10.453 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.764 -3.623 11.223 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.972 -2.572 10.510 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.066 -1.860 12.779 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.782 -2.182 12.924 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.285 -0.086 11.639 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.569 0.235 11.487 1.00 0.00 H new ATOM 0 HE ARG A 24 1.123 -0.148 14.260 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.934 2.206 11.694 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.068 3.515 12.873 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.276 1.468 15.605 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.698 3.099 15.073 1.00 0.00 H new ATOM 389 N PHE A 25 1.252 -1.166 7.969 1.00 0.00 N ATOM 390 CA PHE A 25 1.707 -0.010 7.179 1.00 0.00 C ATOM 391 C PHE A 25 1.199 -0.047 5.753 1.00 0.00 C ATOM 392 O PHE A 25 0.959 -1.135 5.251 1.00 0.00 O ATOM 393 CB PHE A 25 3.252 0.120 7.147 1.00 0.00 C ATOM 394 CG PHE A 25 3.782 0.675 8.478 1.00 0.00 C ATOM 395 CD1 PHE A 25 4.105 -0.186 9.537 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.953 2.054 8.651 1.00 0.00 C ATOM 397 CE1 PHE A 25 4.682 0.311 10.703 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.487 2.560 9.838 1.00 0.00 C ATOM 399 CZ PHE A 25 4.866 1.690 10.863 1.00 0.00 C ATOM 0 H PHE A 25 1.622 -2.069 7.672 1.00 0.00 H new ATOM 0 HA PHE A 25 1.287 0.857 7.688 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.699 -0.854 6.951 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.549 0.777 6.330 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.905 -1.243 9.447 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.669 2.732 7.860 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.988 -0.368 11.485 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.607 3.626 9.964 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.298 2.078 11.773 1.00 0.00 H new ATOM 409 N GLY A 26 1.060 1.142 5.105 1.00 0.00 N ATOM 410 CA GLY A 26 0.524 1.235 3.747 1.00 0.00 C ATOM 411 C GLY A 26 1.187 2.375 3.005 1.00 0.00 C ATOM 412 O GLY A 26 0.730 3.494 3.181 1.00 0.00 O ATOM 0 H GLY A 26 1.316 2.041 5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.692 0.298 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.554 1.392 3.783 1.00 0.00 H new ATOM 416 N LYS A 27 2.256 2.127 2.205 1.00 0.00 N ATOM 417 CA LYS A 27 2.963 3.222 1.527 1.00 0.00 C ATOM 418 C LYS A 27 3.156 2.901 0.063 1.00 0.00 C ATOM 419 O LYS A 27 3.190 1.722 -0.254 1.00 0.00 O ATOM 420 CB LYS A 27 4.358 3.423 2.192 1.00 0.00 C ATOM 421 CG LYS A 27 4.263 4.203 3.534 1.00 0.00 C ATOM 422 CD LYS A 27 4.236 5.743 3.302 1.00 0.00 C ATOM 423 CE LYS A 27 3.717 6.536 4.531 1.00 0.00 C ATOM 424 NZ LYS A 27 4.537 6.302 5.738 1.00 0.00 N ATOM 0 H LYS A 27 2.634 1.197 2.022 1.00 0.00 H new ATOM 0 HA LYS A 27 2.369 4.131 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.817 2.451 2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.011 3.962 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.363 3.899 4.069 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.112 3.945 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.241 6.085 3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.604 5.964 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.713 7.601 4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.685 6.251 4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.162 6.866 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.507 5.293 5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.520 6.583 5.549 1.00 0.00 H new ATOM 438 N CYS A 28 3.299 3.928 -0.820 1.00 0.00 N ATOM 439 CA CYS A 28 3.694 3.688 -2.210 1.00 0.00 C ATOM 440 C CYS A 28 5.027 4.361 -2.428 1.00 0.00 C ATOM 441 O CYS A 28 5.260 5.384 -1.804 1.00 0.00 O ATOM 442 CB CYS A 28 2.739 4.239 -3.310 1.00 0.00 C ATOM 443 SG CYS A 28 3.250 3.467 -4.897 1.00 0.00 S ATOM 0 H CYS A 28 3.146 4.909 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 28 3.693 2.604 -2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.702 3.995 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.805 5.325 -3.370 1.00 0.00 H new ATOM 448 N MET A 29 5.881 3.816 -3.325 1.00 0.00 N ATOM 449 CA MET A 29 7.051 4.544 -3.796 1.00 0.00 C ATOM 450 C MET A 29 6.803 4.730 -5.276 1.00 0.00 C ATOM 451 O MET A 29 6.449 3.738 -5.894 1.00 0.00 O ATOM 452 CB MET A 29 8.334 3.728 -3.510 1.00 0.00 C ATOM 453 CG MET A 29 8.551 3.546 -1.985 1.00 0.00 C ATOM 454 SD MET A 29 8.908 5.156 -1.204 1.00 0.00 S ATOM 455 CE MET A 29 8.788 4.699 0.552 1.00 0.00 C ATOM 0 H MET A 29 5.772 2.884 -3.725 1.00 0.00 H new ATOM 0 HA MET A 29 7.197 5.502 -3.297 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.262 2.752 -3.989 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.196 4.234 -3.945 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.663 3.104 -1.534 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.376 2.856 -1.807 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.981 5.576 1.170 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.788 4.320 0.762 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.524 3.927 0.778 1.00 0.00 H new ATOM 465 N ASN A 30 6.948 5.964 -5.820 1.00 0.00 N ATOM 466 CA ASN A 30 6.482 6.269 -7.173 1.00 0.00 C ATOM 467 C ASN A 30 6.664 5.102 -8.118 1.00 0.00 C ATOM 468 O ASN A 30 7.736 4.968 -8.686 1.00 0.00 O ATOM 469 CB ASN A 30 7.192 7.540 -7.716 1.00 0.00 C ATOM 470 CG ASN A 30 6.680 7.891 -9.094 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.788 8.720 -9.198 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.215 7.276 -10.171 1.00 0.00 N ATOM 0 H ASN A 30 7.382 6.751 -5.337 1.00 0.00 H new ATOM 0 HA ASN A 30 5.411 6.463 -7.114 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.023 8.375 -7.036 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.268 7.373 -7.754 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.875 7.499 -11.107 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.959 6.589 -10.049 1.00 0.00 H new ATOM 479 N GLY A 31 5.625 4.248 -8.286 1.00 0.00 N ATOM 480 CA GLY A 31 5.733 3.105 -9.183 1.00 0.00 C ATOM 481 C GLY A 31 4.956 1.935 -8.626 1.00 0.00 C ATOM 482 O GLY A 31 3.938 1.587 -9.204 1.00 0.00 O ATOM 0 H GLY A 31 4.725 4.338 -7.815 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.351 3.369 -10.169 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.780 2.829 -9.310 1.00 0.00 H new ATOM 486 N LYS A 32 5.431 1.334 -7.507 1.00 0.00 N ATOM 487 CA LYS A 32 4.870 0.070 -7.015 1.00 0.00 C ATOM 488 C LYS A 32 4.402 0.251 -5.591 1.00 0.00 C ATOM 489 O LYS A 32 4.948 1.133 -4.946 1.00 0.00 O ATOM 490 CB LYS A 32 5.993 -1.001 -7.047 1.00 0.00 C ATOM 491 CG LYS A 32 6.594 -1.194 -8.470 1.00 0.00 C ATOM 492 CD LYS A 32 7.994 -1.880 -8.439 1.00 0.00 C ATOM 493 CE LYS A 32 7.958 -3.397 -8.108 1.00 0.00 C ATOM 494 NZ LYS A 32 7.678 -4.177 -9.329 1.00 0.00 N ATOM 0 H LYS A 32 6.193 1.706 -6.940 1.00 0.00 H new ATOM 0 HA LYS A 32 4.029 -0.238 -7.636 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.786 -0.712 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.594 -1.952 -6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.912 -1.795 -9.071 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.679 -0.224 -8.960 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.474 -1.743 -9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.617 -1.374 -7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.912 -3.706 -7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.193 -3.595 -7.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.740 -5.193 -9.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.722 -3.953 -9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.375 -3.936 -10.063 1.00 0.00 H new ATOM 508 N CYS A 33 3.426 -0.552 -5.089 1.00 0.00 N ATOM 509 CA CYS A 33 2.915 -0.345 -3.730 1.00 0.00 C ATOM 510 C CYS A 33 3.476 -1.364 -2.769 1.00 0.00 C ATOM 511 O CYS A 33 3.663 -2.504 -3.168 1.00 0.00 O ATOM 512 CB CYS A 33 1.363 -0.225 -3.655 1.00 0.00 C ATOM 513 SG CYS A 33 0.917 1.533 -3.873 1.00 0.00 S ATOM 0 H CYS A 33 2.995 -1.324 -5.597 1.00 0.00 H new ATOM 0 HA CYS A 33 3.279 0.632 -3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.897 -0.835 -4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.999 -0.594 -2.696 1.00 0.00 H new ATOM 518 N HIS A 34 3.763 -0.946 -1.507 1.00 0.00 N ATOM 519 CA HIS A 34 4.460 -1.812 -0.557 1.00 0.00 C ATOM 520 C HIS A 34 3.756 -1.738 0.777 1.00 0.00 C ATOM 521 O HIS A 34 3.788 -0.675 1.382 1.00 0.00 O ATOM 522 CB HIS A 34 5.929 -1.301 -0.474 1.00 0.00 C ATOM 523 CG HIS A 34 6.451 -1.254 -1.889 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.561 -2.327 -2.634 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.844 -0.169 -2.587 1.00 0.00 C ATOM 526 CE1 HIS A 34 7.001 -2.007 -3.806 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.192 -0.768 -3.848 1.00 0.00 N ATOM 0 H HIS A 34 3.520 -0.025 -1.141 1.00 0.00 H new ATOM 0 HA HIS A 34 4.460 -2.857 -0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.970 -0.314 -0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.536 -1.966 0.141 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.333 -3.275 -2.333 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.886 0.866 -2.283 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.176 -2.696 -4.619 1.00 0.00 H new ATOM 535 N CYS A 35 3.115 -2.840 1.245 1.00 0.00 N ATOM 536 CA CYS A 35 2.461 -2.814 2.558 1.00 0.00 C ATOM 537 C CYS A 35 3.106 -3.829 3.468 1.00 0.00 C ATOM 538 O CYS A 35 3.795 -4.687 2.938 1.00 0.00 O ATOM 539 CB CYS A 35 0.934 -3.024 2.378 1.00 0.00 C ATOM 540 SG CYS A 35 0.285 -1.651 1.362 1.00 0.00 S ATOM 0 H CYS A 35 3.043 -3.726 0.744 1.00 0.00 H new ATOM 0 HA CYS A 35 2.591 -1.843 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.736 -3.981 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.437 -3.048 3.348 1.00 0.00 H new ATOM 545 N THR A 36 2.923 -3.738 4.814 1.00 0.00 N ATOM 546 CA THR A 36 3.548 -4.704 5.726 1.00 0.00 C ATOM 547 C THR A 36 2.505 -5.256 6.677 1.00 0.00 C ATOM 548 O THR A 36 1.754 -4.429 7.181 1.00 0.00 O ATOM 549 CB THR A 36 4.743 -4.110 6.519 1.00 0.00 C ATOM 550 OG1 THR A 36 4.246 -3.237 7.544 1.00 0.00 O ATOM 551 CG2 THR A 36 5.709 -3.350 5.571 1.00 0.00 C ATOM 0 H THR A 36 2.360 -3.020 5.271 1.00 0.00 H new ATOM 0 HA THR A 36 3.956 -5.507 5.112 1.00 0.00 H new ATOM 0 HB THR A 36 5.304 -4.922 6.982 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.269 -3.305 7.586 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.539 -2.942 6.148 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.094 -4.037 4.817 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.173 -2.537 5.081 1.00 0.00 H new ATOM 559 N PRO A 37 2.427 -6.598 6.928 1.00 0.00 N ATOM 560 CA PRO A 37 1.310 -7.166 7.668 1.00 0.00 C ATOM 561 C PRO A 37 1.393 -6.835 9.132 1.00 0.00 C ATOM 562 O PRO A 37 2.499 -6.618 9.602 1.00 0.00 O ATOM 563 CB PRO A 37 1.524 -8.680 7.422 1.00 0.00 C ATOM 564 CG PRO A 37 3.057 -8.803 7.292 1.00 0.00 C ATOM 565 CD PRO A 37 3.433 -7.550 6.467 1.00 0.00 C ATOM 0 HA PRO A 37 0.334 -6.793 7.357 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.140 -9.280 8.247 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.015 -9.017 6.519 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.546 -8.808 8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.347 -9.723 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.448 -7.210 6.674 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.370 -7.729 5.394 1.00 0.00 H new ATOM 573 N LYS A 38 0.255 -6.808 9.868 1.00 0.00 N ATOM 574 CA LYS A 38 0.365 -6.650 11.316 1.00 0.00 C ATOM 575 C LYS A 38 0.760 -7.992 11.876 1.00 0.00 C ATOM 576 O LYS A 38 1.876 -8.182 12.332 1.00 0.00 O ATOM 577 CB LYS A 38 -0.950 -6.168 11.986 1.00 0.00 C ATOM 578 CG LYS A 38 -0.697 -5.778 13.471 1.00 0.00 C ATOM 579 CD LYS A 38 -1.988 -5.413 14.256 1.00 0.00 C ATOM 580 CE LYS A 38 -2.869 -6.649 14.585 1.00 0.00 C ATOM 581 NZ LYS A 38 -4.005 -6.260 15.446 1.00 0.00 N ATOM 582 OXT LYS A 38 -0.123 -8.987 11.873 1.00 0.00 O ATOM 0 H LYS A 38 -0.692 -6.889 9.499 1.00 0.00 H new ATOM 0 HA LYS A 38 1.105 -5.878 11.527 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.349 -5.312 11.442 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.701 -6.956 11.934 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.200 -6.607 13.974 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.013 -4.930 13.502 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.713 -4.913 15.184 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.573 -4.702 13.672 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.240 -7.094 13.662 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.268 -7.408 15.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.584 -7.098 15.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.645 -5.856 16.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.587 -5.552 14.954 1.00 0.00 H new