USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 326 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 8 HIS : no HD1:sc= 0.221 K(o=0.22,f=-1.4!) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0165) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -141:sc= 1.31 (180deg=-1.83!) USER MOD Single : A 17 GLN : amide:sc= -0.84 K(o=-0.84,f=-5!) USER MOD Single : A 19 CYS SG : rot 75:sc= -0.473 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.125 X(o=-0.13,f=-0.025) USER MOD Single : A 35 HIS : no HD1:sc= -0.2 X(o=-0.2,f=-0.014) USER MOD Single : A 38 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.5!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.973 -2.547 -4.687 1.00 0.00 N ATOM 98 CA LEU A 7 2.891 -2.719 -3.241 1.00 0.00 C ATOM 99 C LEU A 7 3.362 -4.110 -2.830 1.00 0.00 C ATOM 100 O LEU A 7 4.084 -4.267 -1.844 1.00 0.00 O ATOM 101 CB LEU A 7 1.456 -2.492 -2.761 1.00 0.00 C ATOM 102 CG LEU A 7 1.004 -1.035 -2.663 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.478 -0.957 -2.330 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.826 -0.291 -1.620 1.00 0.00 C ATOM 0 HA LEU A 7 3.545 -1.982 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.781 -3.016 -3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.345 -2.953 -1.779 1.00 0.00 H new ATOM 0 HG LEU A 7 1.164 -0.559 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.782 0.088 -2.264 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.053 -1.454 -3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.663 -1.449 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.491 0.745 -1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.698 -0.767 -0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.879 -0.317 -1.901 1.00 0.00 H new ATOM 116 N HIS A 8 2.952 -5.118 -3.594 1.00 0.00 N ATOM 117 CA HIS A 8 3.335 -6.496 -3.311 1.00 0.00 C ATOM 118 C HIS A 8 4.812 -6.585 -2.939 1.00 0.00 C ATOM 119 O HIS A 8 5.163 -7.041 -1.851 1.00 0.00 O ATOM 120 CB HIS A 8 3.047 -7.386 -4.521 1.00 0.00 C ATOM 121 CG HIS A 8 1.632 -7.303 -5.002 1.00 0.00 C ATOM 122 ND1 HIS A 8 1.183 -6.317 -5.855 1.00 0.00 N ATOM 123 CD2 HIS A 8 0.562 -8.093 -4.747 1.00 0.00 C ATOM 124 CE1 HIS A 8 -0.101 -6.502 -6.103 1.00 0.00 C ATOM 125 NE2 HIS A 8 -0.502 -7.573 -5.442 1.00 0.00 N ATOM 0 H HIS A 8 2.355 -5.006 -4.413 1.00 0.00 H new ATOM 0 HA HIS A 8 2.744 -6.844 -2.464 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.716 -7.106 -5.335 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.274 -8.420 -4.263 1.00 0.00 H new ATOM 0 HD2 HIS A 8 0.548 -8.969 -4.115 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.718 -5.883 -6.738 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.449 -7.952 -5.447 1.00 0.00 H new ATOM 133 N LYS A 9 5.674 -6.146 -3.850 1.00 0.00 N ATOM 134 CA LYS A 9 7.113 -6.174 -3.619 1.00 0.00 C ATOM 135 C LYS A 9 7.437 -5.846 -2.165 1.00 0.00 C ATOM 136 O LYS A 9 8.215 -6.547 -1.517 1.00 0.00 O ATOM 137 CB LYS A 9 7.819 -5.183 -4.546 1.00 0.00 C ATOM 138 CG LYS A 9 8.188 -5.771 -5.897 1.00 0.00 C ATOM 139 CD LYS A 9 9.572 -6.397 -5.874 1.00 0.00 C ATOM 140 CE LYS A 9 10.664 -5.340 -5.938 1.00 0.00 C ATOM 141 NZ LYS A 9 10.831 -4.799 -7.315 1.00 0.00 N ATOM 0 H LYS A 9 5.400 -5.766 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 9 7.471 -7.181 -3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.173 -4.319 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.724 -4.822 -4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.452 -6.524 -6.180 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.154 -4.990 -6.656 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.690 -6.988 -4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.677 -7.081 -6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.422 -4.526 -5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.607 -5.770 -5.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.639 -4.145 -7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.003 -5.582 -7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.968 -4.292 -7.596 1.00 0.00 H new ATOM 155 N LEU A 10 6.835 -4.776 -1.657 1.00 0.00 N ATOM 156 CA LEU A 10 7.058 -4.355 -0.278 1.00 0.00 C ATOM 157 C LEU A 10 6.805 -5.506 0.691 1.00 0.00 C ATOM 158 O LEU A 10 5.778 -6.181 0.616 1.00 0.00 O ATOM 159 CB LEU A 10 6.151 -3.173 0.069 1.00 0.00 C ATOM 160 CG LEU A 10 6.364 -1.901 -0.752 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.157 -0.982 -0.636 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.628 -1.182 -0.303 1.00 0.00 C ATOM 0 H LEU A 10 6.189 -4.184 -2.179 1.00 0.00 H new ATOM 0 HA LEU A 10 8.099 -4.046 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.115 -3.489 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.292 -2.930 1.122 1.00 0.00 H new ATOM 0 HG LEU A 10 6.482 -2.183 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.327 -0.082 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.271 -1.497 -1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.008 -0.708 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.764 -0.279 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.539 -0.913 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.488 -1.838 -0.438 1.00 0.00 H new ATOM 174 N LYS A 11 7.748 -5.724 1.602 1.00 0.00 N ATOM 175 CA LYS A 11 7.627 -6.791 2.588 1.00 0.00 C ATOM 176 C LYS A 11 6.618 -6.419 3.670 1.00 0.00 C ATOM 177 O LYS A 11 6.069 -5.316 3.669 1.00 0.00 O ATOM 178 CB LYS A 11 8.988 -7.083 3.224 1.00 0.00 C ATOM 179 CG LYS A 11 9.981 -7.721 2.268 1.00 0.00 C ATOM 180 CD LYS A 11 9.815 -9.231 2.217 1.00 0.00 C ATOM 181 CE LYS A 11 10.938 -9.889 1.431 1.00 0.00 C ATOM 182 NZ LYS A 11 11.198 -11.280 1.894 1.00 0.00 N ATOM 0 H LYS A 11 8.605 -5.175 1.678 1.00 0.00 H new ATOM 0 HA LYS A 11 7.273 -7.686 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.409 -6.152 3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.846 -7.742 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.845 -7.305 1.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.996 -7.476 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.797 -9.630 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.857 -9.477 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.681 -9.901 0.372 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.847 -9.297 1.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.970 -11.694 1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.468 -11.267 2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.338 -11.852 1.774 1.00 0.00 H new ATOM 196 N LEU A 12 6.379 -7.345 4.593 1.00 0.00 N ATOM 197 CA LEU A 12 5.437 -7.114 5.682 1.00 0.00 C ATOM 198 C LEU A 12 5.829 -5.880 6.489 1.00 0.00 C ATOM 199 O LEU A 12 4.980 -5.065 6.847 1.00 0.00 O ATOM 200 CB LEU A 12 5.375 -8.337 6.598 1.00 0.00 C ATOM 201 CG LEU A 12 4.094 -8.499 7.417 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.946 -8.950 6.528 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.310 -9.486 8.555 1.00 0.00 C ATOM 0 H LEU A 12 6.825 -8.262 4.608 1.00 0.00 H new ATOM 0 HA LEU A 12 4.452 -6.944 5.247 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.507 -9.230 5.987 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.219 -8.294 7.286 1.00 0.00 H new ATOM 0 HG LEU A 12 3.835 -7.531 7.847 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.043 -9.060 7.128 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.776 -8.207 5.749 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.195 -9.907 6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.388 -9.589 9.127 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.594 -10.456 8.146 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.103 -9.121 9.207 1.00 0.00 H new ATOM 215 N ALA A 13 7.121 -5.749 6.769 1.00 0.00 N ATOM 216 CA ALA A 13 7.627 -4.613 7.529 1.00 0.00 C ATOM 217 C ALA A 13 7.434 -3.309 6.762 1.00 0.00 C ATOM 218 O ALA A 13 7.099 -2.279 7.345 1.00 0.00 O ATOM 219 CB ALA A 13 9.097 -4.816 7.867 1.00 0.00 C ATOM 0 H ALA A 13 7.837 -6.416 6.481 1.00 0.00 H new ATOM 0 HA ALA A 13 7.058 -4.546 8.456 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.461 -3.960 8.435 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.212 -5.722 8.463 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.672 -4.912 6.946 1.00 0.00 H new ATOM 225 N GLU A 14 7.648 -3.362 5.451 1.00 0.00 N ATOM 226 CA GLU A 14 7.499 -2.184 4.605 1.00 0.00 C ATOM 227 C GLU A 14 6.045 -1.721 4.568 1.00 0.00 C ATOM 228 O GLU A 14 5.761 -0.524 4.635 1.00 0.00 O ATOM 229 CB GLU A 14 7.986 -2.483 3.185 1.00 0.00 C ATOM 230 CG GLU A 14 9.468 -2.217 2.982 1.00 0.00 C ATOM 231 CD GLU A 14 9.790 -0.737 2.905 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.450 -0.108 1.881 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.382 -0.207 3.869 1.00 0.00 O ATOM 0 H GLU A 14 7.925 -4.208 4.952 1.00 0.00 H new ATOM 0 HA GLU A 14 8.107 -1.385 5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.777 -3.527 2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.417 -1.878 2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.029 -2.665 3.802 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.799 -2.705 2.065 1.00 0.00 H new ATOM 240 N LEU A 15 5.129 -2.677 4.462 1.00 0.00 N ATOM 241 CA LEU A 15 3.703 -2.368 4.416 1.00 0.00 C ATOM 242 C LEU A 15 3.248 -1.706 5.713 1.00 0.00 C ATOM 243 O LEU A 15 2.571 -0.678 5.693 1.00 0.00 O ATOM 244 CB LEU A 15 2.894 -3.642 4.169 1.00 0.00 C ATOM 245 CG LEU A 15 3.175 -4.372 2.855 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.619 -5.787 2.900 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.587 -3.603 1.681 1.00 0.00 C ATOM 0 H LEU A 15 5.347 -3.672 4.406 1.00 0.00 H new ATOM 0 HA LEU A 15 3.532 -1.672 3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.081 -4.332 4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.835 -3.387 4.201 1.00 0.00 H new ATOM 0 HG LEU A 15 4.255 -4.433 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.829 -6.290 1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.088 -6.336 3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.541 -5.750 3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.797 -4.137 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.509 -3.510 1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.034 -2.610 1.636 1.00 0.00 H new ATOM 259 N LYS A 16 3.624 -2.302 6.839 1.00 0.00 N ATOM 260 CA LYS A 16 3.258 -1.769 8.146 1.00 0.00 C ATOM 261 C LYS A 16 3.774 -0.343 8.317 1.00 0.00 C ATOM 262 O LYS A 16 3.052 0.534 8.789 1.00 0.00 O ATOM 263 CB LYS A 16 3.816 -2.660 9.258 1.00 0.00 C ATOM 264 CG LYS A 16 2.978 -3.900 9.521 1.00 0.00 C ATOM 265 CD LYS A 16 3.409 -4.603 10.798 1.00 0.00 C ATOM 266 CE LYS A 16 2.287 -5.455 11.371 1.00 0.00 C ATOM 267 NZ LYS A 16 1.388 -4.665 12.257 1.00 0.00 N ATOM 0 H LYS A 16 4.182 -3.155 6.873 1.00 0.00 H new ATOM 0 HA LYS A 16 2.170 -1.754 8.212 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.829 -2.965 8.994 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.888 -2.078 10.177 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.927 -3.621 9.595 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.067 -4.586 8.679 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.276 -5.231 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.718 -3.863 11.536 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.706 -5.886 10.556 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.713 -6.286 11.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.112 -5.243 13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.886 -3.814 12.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.537 -4.385 11.728 1.00 0.00 H new ATOM 281 N GLN A 17 5.025 -0.121 7.928 1.00 0.00 N ATOM 282 CA GLN A 17 5.636 1.198 8.038 1.00 0.00 C ATOM 283 C GLN A 17 4.867 2.224 7.212 1.00 0.00 C ATOM 284 O GLN A 17 4.584 3.326 7.682 1.00 0.00 O ATOM 285 CB GLN A 17 7.095 1.148 7.581 1.00 0.00 C ATOM 286 CG GLN A 17 7.743 2.518 7.464 1.00 0.00 C ATOM 287 CD GLN A 17 7.954 3.181 8.811 1.00 0.00 C ATOM 288 OE1 GLN A 17 7.081 3.141 9.679 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.116 3.796 8.993 1.00 0.00 N ATOM 0 H GLN A 17 5.635 -0.837 7.534 1.00 0.00 H new ATOM 0 HA GLN A 17 5.601 1.501 9.085 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.667 0.544 8.285 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.147 0.647 6.615 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.703 2.419 6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.119 3.159 6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.811 3.804 8.246 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.314 4.260 9.879 1.00 0.00 H new ATOM 298 N GLU A 18 4.531 1.854 5.980 1.00 0.00 N ATOM 299 CA GLU A 18 3.796 2.744 5.090 1.00 0.00 C ATOM 300 C GLU A 18 2.445 3.121 5.691 1.00 0.00 C ATOM 301 O GLU A 18 2.044 4.285 5.662 1.00 0.00 O ATOM 302 CB GLU A 18 3.592 2.081 3.725 1.00 0.00 C ATOM 303 CG GLU A 18 4.849 2.043 2.873 1.00 0.00 C ATOM 304 CD GLU A 18 5.426 3.423 2.623 1.00 0.00 C ATOM 305 OE1 GLU A 18 6.080 3.969 3.536 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.224 3.957 1.512 1.00 0.00 O ATOM 0 H GLU A 18 4.756 0.945 5.576 1.00 0.00 H new ATOM 0 HA GLU A 18 4.383 3.653 4.961 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.234 1.062 3.875 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.812 2.616 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.599 1.424 3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.622 1.570 1.918 1.00 0.00 H new ATOM 313 N CYS A 19 1.749 2.129 6.234 1.00 0.00 N ATOM 314 CA CYS A 19 0.442 2.356 6.842 1.00 0.00 C ATOM 315 C CYS A 19 0.552 3.303 8.032 1.00 0.00 C ATOM 316 O CYS A 19 -0.327 4.135 8.261 1.00 0.00 O ATOM 317 CB CYS A 19 -0.174 1.028 7.286 1.00 0.00 C ATOM 318 SG CYS A 19 -0.552 -0.102 5.927 1.00 0.00 S ATOM 0 H CYS A 19 2.067 1.160 6.266 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.204 2.816 6.094 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.512 0.534 7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.090 1.232 7.840 1.00 0.00 H new ATOM 0 HG CYS A 19 0.549 -0.638 5.489 1.00 0.00 H new ATOM 324 N LEU A 20 1.637 3.171 8.788 1.00 0.00 N ATOM 325 CA LEU A 20 1.862 4.014 9.956 1.00 0.00 C ATOM 326 C LEU A 20 2.012 5.477 9.551 1.00 0.00 C ATOM 327 O LEU A 20 1.448 6.368 10.185 1.00 0.00 O ATOM 328 CB LEU A 20 3.110 3.551 10.711 1.00 0.00 C ATOM 329 CG LEU A 20 3.109 3.793 12.221 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.205 2.980 12.892 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.280 5.274 12.524 1.00 0.00 C ATOM 0 H LEU A 20 2.374 2.488 8.612 1.00 0.00 H new ATOM 0 HA LEU A 20 0.995 3.925 10.610 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.242 2.484 10.534 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.977 4.054 10.283 1.00 0.00 H new ATOM 0 HG LEU A 20 2.148 3.470 12.621 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.189 3.165 13.966 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.038 1.919 12.704 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.174 3.272 12.488 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.277 5.427 13.603 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.226 5.623 12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.460 5.834 12.076 1.00 0.00 H new ATOM 343 N ALA A 21 2.776 5.717 8.490 1.00 0.00 N ATOM 344 CA ALA A 21 2.996 7.071 7.998 1.00 0.00 C ATOM 345 C ALA A 21 1.721 7.650 7.395 1.00 0.00 C ATOM 346 O ALA A 21 1.418 8.830 7.577 1.00 0.00 O ATOM 347 CB ALA A 21 4.120 7.083 6.972 1.00 0.00 C ATOM 0 H ALA A 21 3.253 4.991 7.955 1.00 0.00 H new ATOM 0 HA ALA A 21 3.283 7.696 8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.274 8.101 6.613 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.038 6.718 7.433 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.855 6.439 6.134 1.00 0.00 H new ATOM 353 N ARG A 22 0.978 6.815 6.677 1.00 0.00 N ATOM 354 CA ARG A 22 -0.263 7.245 6.046 1.00 0.00 C ATOM 355 C ARG A 22 -1.356 7.464 7.089 1.00 0.00 C ATOM 356 O ARG A 22 -2.219 8.325 6.927 1.00 0.00 O ATOM 357 CB ARG A 22 -0.724 6.210 5.018 1.00 0.00 C ATOM 358 CG ARG A 22 0.202 6.089 3.819 1.00 0.00 C ATOM 359 CD ARG A 22 -0.483 5.391 2.655 1.00 0.00 C ATOM 360 NE ARG A 22 -1.178 6.336 1.784 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.558 7.264 1.063 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.763 7.371 1.109 1.00 0.00 N ATOM 363 NH2 ARG A 22 -1.259 8.087 0.294 1.00 0.00 N ATOM 0 H ARG A 22 1.214 5.836 6.518 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.074 8.191 5.539 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.804 5.238 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.722 6.475 4.670 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.529 7.081 3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.096 5.534 4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.258 4.841 2.075 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.195 4.660 3.038 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.195 6.280 1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.306 6.740 1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.237 8.084 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.275 8.008 0.256 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.782 8.799 -0.259 1.00 0.00 H new ATOM 377 N GLY A 23 -1.311 6.676 8.159 1.00 0.00 N ATOM 378 CA GLY A 23 -2.303 6.798 9.212 1.00 0.00 C ATOM 379 C GLY A 23 -3.412 5.773 9.086 1.00 0.00 C ATOM 380 O GLY A 23 -4.580 6.078 9.329 1.00 0.00 O ATOM 0 H GLY A 23 -0.606 5.956 8.316 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.816 6.684 10.180 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.733 7.799 9.187 1.00 0.00 H new ATOM 384 N LEU A 24 -3.048 4.554 8.702 1.00 0.00 N ATOM 385 CA LEU A 24 -4.022 3.480 8.542 1.00 0.00 C ATOM 386 C LEU A 24 -3.824 2.403 9.604 1.00 0.00 C ATOM 387 O LEU A 24 -2.887 2.467 10.399 1.00 0.00 O ATOM 388 CB LEU A 24 -3.906 2.864 7.147 1.00 0.00 C ATOM 389 CG LEU A 24 -4.063 3.831 5.972 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.529 3.206 4.692 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.520 4.234 5.803 1.00 0.00 C ATOM 0 H LEU A 24 -2.086 4.285 8.496 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.018 3.905 8.663 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.933 2.379 7.065 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.660 2.083 7.052 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.482 4.728 6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.649 3.908 3.867 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.472 2.969 4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.083 2.293 4.475 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.612 4.922 4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.123 3.346 5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.870 4.723 6.712 1.00 0.00 H new ATOM 403 N GLU A 25 -4.711 1.412 9.607 1.00 0.00 N ATOM 404 CA GLU A 25 -4.631 0.320 10.570 1.00 0.00 C ATOM 405 C GLU A 25 -3.575 -0.698 10.152 1.00 0.00 C ATOM 406 O GLU A 25 -3.602 -1.216 9.035 1.00 0.00 O ATOM 407 CB GLU A 25 -5.992 -0.367 10.709 1.00 0.00 C ATOM 408 CG GLU A 25 -6.224 -0.986 12.077 1.00 0.00 C ATOM 409 CD GLU A 25 -5.946 -0.018 13.210 1.00 0.00 C ATOM 410 OE1 GLU A 25 -6.134 1.200 13.009 1.00 0.00 O ATOM 411 OE2 GLU A 25 -5.540 -0.478 14.298 1.00 0.00 O ATOM 0 H GLU A 25 -5.492 1.343 8.954 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.344 0.740 11.534 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.779 0.361 10.511 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.077 -1.144 9.949 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.255 -1.332 12.145 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.586 -1.862 12.188 1.00 0.00 H new ATOM 418 N THR A 26 -2.643 -0.982 11.057 1.00 0.00 N ATOM 419 CA THR A 26 -1.577 -1.936 10.783 1.00 0.00 C ATOM 420 C THR A 26 -1.975 -3.344 11.213 1.00 0.00 C ATOM 421 O THR A 26 -1.155 -4.101 11.733 1.00 0.00 O ATOM 422 CB THR A 26 -0.272 -1.543 11.502 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.466 -1.572 12.920 1.00 0.00 O ATOM 424 CG2 THR A 26 0.182 -0.155 11.075 1.00 0.00 C ATOM 0 H THR A 26 -2.606 -0.564 11.987 1.00 0.00 H new ATOM 0 HA THR A 26 -1.409 -1.921 9.706 1.00 0.00 H new ATOM 0 HB THR A 26 0.500 -2.262 11.227 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.368 -1.323 13.369 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.105 0.102 11.595 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.357 -0.144 9.999 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.590 0.573 11.325 1.00 0.00 H new ATOM 432 N LYS A 27 -3.239 -3.690 10.992 1.00 0.00 N ATOM 433 CA LYS A 27 -3.746 -5.008 11.354 1.00 0.00 C ATOM 434 C LYS A 27 -4.102 -5.814 10.109 1.00 0.00 C ATOM 435 O LYS A 27 -4.599 -5.269 9.125 1.00 0.00 O ATOM 436 CB LYS A 27 -4.975 -4.874 12.256 1.00 0.00 C ATOM 437 CG LYS A 27 -6.187 -4.291 11.550 1.00 0.00 C ATOM 438 CD LYS A 27 -7.036 -5.378 10.911 1.00 0.00 C ATOM 439 CE LYS A 27 -8.496 -4.962 10.818 1.00 0.00 C ATOM 440 NZ LYS A 27 -9.404 -6.140 10.738 1.00 0.00 N ATOM 0 H LYS A 27 -3.931 -3.075 10.564 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.961 -5.536 11.896 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.233 -5.856 12.652 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.723 -4.243 13.108 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.790 -3.729 12.264 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.860 -3.587 10.785 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.655 -5.599 9.914 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.954 -6.295 11.494 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.758 -4.360 11.688 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.639 -4.333 9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.390 -5.815 10.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.171 -6.701 9.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.286 -6.727 11.588 1.00 0.00 H new ATOM 454 N GLY A 28 -3.845 -7.118 10.161 1.00 0.00 N ATOM 455 CA GLY A 28 -4.146 -7.979 9.031 1.00 0.00 C ATOM 456 C GLY A 28 -2.896 -8.502 8.352 1.00 0.00 C ATOM 457 O GLY A 28 -1.809 -7.950 8.528 1.00 0.00 O ATOM 0 H GLY A 28 -3.434 -7.593 10.965 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.751 -8.820 9.370 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.745 -7.427 8.307 1.00 0.00 H new ATOM 461 N ILE A 29 -3.049 -9.569 7.575 1.00 0.00 N ATOM 462 CA ILE A 29 -1.923 -10.166 6.868 1.00 0.00 C ATOM 463 C ILE A 29 -1.438 -9.260 5.741 1.00 0.00 C ATOM 464 O ILE A 29 -1.979 -8.175 5.525 1.00 0.00 O ATOM 465 CB ILE A 29 -2.292 -11.542 6.282 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.430 -11.401 5.269 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.682 -12.504 7.395 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.661 -12.646 4.442 1.00 0.00 C ATOM 0 H ILE A 29 -3.942 -10.038 7.419 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.124 -10.293 7.598 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.421 -11.947 5.767 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.349 -11.152 5.800 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.211 -10.567 4.602 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.940 -13.472 6.965 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.845 -12.624 8.082 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.541 -12.106 7.935 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.482 -12.473 3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.756 -12.885 3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.912 -13.478 5.100 1.00 0.00 H new ATOM 480 N LYS A 30 -0.416 -9.713 5.024 1.00 0.00 N ATOM 481 CA LYS A 30 0.142 -8.946 3.916 1.00 0.00 C ATOM 482 C LYS A 30 -0.966 -8.398 3.022 1.00 0.00 C ATOM 483 O LYS A 30 -0.993 -7.208 2.711 1.00 0.00 O ATOM 484 CB LYS A 30 1.093 -9.817 3.093 1.00 0.00 C ATOM 485 CG LYS A 30 1.878 -9.042 2.049 1.00 0.00 C ATOM 486 CD LYS A 30 2.796 -9.953 1.252 1.00 0.00 C ATOM 487 CE LYS A 30 3.190 -9.324 -0.076 1.00 0.00 C ATOM 488 NZ LYS A 30 4.329 -10.041 -0.713 1.00 0.00 N ATOM 0 H LYS A 30 0.044 -10.608 5.190 1.00 0.00 H new ATOM 0 HA LYS A 30 0.698 -8.106 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.792 -10.314 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.518 -10.599 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.187 -8.538 1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.468 -8.267 2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.692 -10.168 1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.298 -10.905 1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.333 -9.332 -0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.461 -8.280 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.567 -9.582 -1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.155 -10.012 -0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.062 -11.031 -0.888 1.00 0.00 H new ATOM 502 N GLN A 31 -1.878 -9.274 2.613 1.00 0.00 N ATOM 503 CA GLN A 31 -2.988 -8.877 1.755 1.00 0.00 C ATOM 504 C GLN A 31 -3.845 -7.813 2.432 1.00 0.00 C ATOM 505 O GLN A 31 -4.270 -6.847 1.797 1.00 0.00 O ATOM 506 CB GLN A 31 -3.847 -10.092 1.402 1.00 0.00 C ATOM 507 CG GLN A 31 -3.374 -10.832 0.161 1.00 0.00 C ATOM 508 CD GLN A 31 -3.717 -10.101 -1.121 1.00 0.00 C ATOM 509 OE1 GLN A 31 -2.837 -9.783 -1.923 1.00 0.00 O ATOM 510 NE2 GLN A 31 -5.001 -9.829 -1.323 1.00 0.00 N ATOM 0 H GLN A 31 -1.870 -10.263 2.862 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.574 -8.455 0.839 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.851 -10.781 2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.876 -9.767 1.251 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.295 -10.973 0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.825 -11.824 0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.697 -10.111 -0.632 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.291 -9.338 -2.169 1.00 0.00 H new ATOM 519 N ASP A 32 -4.096 -7.996 3.724 1.00 0.00 N ATOM 520 CA ASP A 32 -4.902 -7.051 4.487 1.00 0.00 C ATOM 521 C ASP A 32 -4.271 -5.662 4.474 1.00 0.00 C ATOM 522 O ASP A 32 -4.960 -4.657 4.295 1.00 0.00 O ATOM 523 CB ASP A 32 -5.067 -7.535 5.929 1.00 0.00 C ATOM 524 CG ASP A 32 -6.096 -8.641 6.054 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.247 -9.424 5.092 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.752 -8.723 7.113 1.00 0.00 O ATOM 0 H ASP A 32 -3.753 -8.790 4.264 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.884 -6.989 4.018 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.107 -7.892 6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.361 -6.696 6.559 1.00 0.00 H new ATOM 531 N LEU A 33 -2.957 -5.614 4.665 1.00 0.00 N ATOM 532 CA LEU A 33 -2.232 -4.348 4.675 1.00 0.00 C ATOM 533 C LEU A 33 -2.318 -3.659 3.317 1.00 0.00 C ATOM 534 O LEU A 33 -2.569 -2.457 3.235 1.00 0.00 O ATOM 535 CB LEU A 33 -0.767 -4.580 5.050 1.00 0.00 C ATOM 536 CG LEU A 33 -0.479 -4.788 6.537 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.863 -5.478 6.730 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.508 -3.458 7.277 1.00 0.00 C ATOM 0 H LEU A 33 -2.372 -6.436 4.815 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.694 -3.700 5.420 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.407 -5.453 4.505 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.185 -3.726 4.704 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.257 -5.429 6.952 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.051 -5.617 7.795 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.848 -6.449 6.234 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.653 -4.863 6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.301 -3.625 8.334 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.248 -2.793 6.860 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.492 -3.002 7.168 1.00 0.00 H new ATOM 550 N ILE A 34 -2.110 -4.430 2.255 1.00 0.00 N ATOM 551 CA ILE A 34 -2.168 -3.894 0.900 1.00 0.00 C ATOM 552 C ILE A 34 -3.579 -3.431 0.552 1.00 0.00 C ATOM 553 O ILE A 34 -3.770 -2.343 0.007 1.00 0.00 O ATOM 554 CB ILE A 34 -1.712 -4.937 -0.137 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.210 -5.197 -0.004 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.051 -4.467 -1.544 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.247 -6.464 -0.693 1.00 0.00 C ATOM 0 H ILE A 34 -1.900 -5.427 2.306 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.490 -3.041 0.868 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.241 -5.871 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.335 -4.350 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.048 -5.254 1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.723 -5.214 -2.266 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.128 -4.327 -1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.545 -3.522 -1.744 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.322 -6.584 -0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.271 -7.320 -0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.020 -6.401 -1.757 1.00 0.00 H new ATOM 569 N HIS A 35 -4.565 -4.263 0.872 1.00 0.00 N ATOM 570 CA HIS A 35 -5.960 -3.938 0.595 1.00 0.00 C ATOM 571 C HIS A 35 -6.333 -2.587 1.199 1.00 0.00 C ATOM 572 O HIS A 35 -7.023 -1.785 0.571 1.00 0.00 O ATOM 573 CB HIS A 35 -6.879 -5.028 1.147 1.00 0.00 C ATOM 574 CG HIS A 35 -8.162 -5.170 0.388 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.374 -5.417 0.998 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.419 -5.098 -0.939 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.320 -5.491 0.079 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.766 -5.301 -1.105 1.00 0.00 N ATOM 0 H HIS A 35 -4.424 -5.167 1.323 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.086 -3.880 -0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.350 -5.981 1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.106 -4.807 2.190 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.698 -4.915 -1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.368 -5.675 0.264 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.259 -5.305 -1.998 1.00 0.00 H new ATOM 586 N ARG A 36 -5.873 -2.344 2.422 1.00 0.00 N ATOM 587 CA ARG A 36 -6.160 -1.092 3.112 1.00 0.00 C ATOM 588 C ARG A 36 -5.492 0.084 2.404 1.00 0.00 C ATOM 589 O ARG A 36 -6.105 1.134 2.209 1.00 0.00 O ATOM 590 CB ARG A 36 -5.684 -1.164 4.564 1.00 0.00 C ATOM 591 CG ARG A 36 -6.322 -0.121 5.466 1.00 0.00 C ATOM 592 CD ARG A 36 -6.099 -0.443 6.935 1.00 0.00 C ATOM 593 NE ARG A 36 -6.955 -1.534 7.393 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.264 -1.411 7.584 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.863 -0.250 7.358 1.00 0.00 N ATOM 596 NH2 ARG A 36 -8.975 -2.450 8.002 1.00 0.00 N ATOM 0 H ARG A 36 -5.300 -2.998 2.955 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.239 -0.938 3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.901 -2.156 4.960 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.601 -1.041 4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.905 0.861 5.240 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.391 -0.068 5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.054 -0.711 7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.294 0.446 7.534 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.524 -2.440 7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.319 0.551 7.037 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.868 -0.158 7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.517 -3.344 8.177 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.980 -2.355 8.148 1.00 0.00 H new ATOM 610 N LEU A 37 -4.233 -0.100 2.022 1.00 0.00 N ATOM 611 CA LEU A 37 -3.482 0.946 1.336 1.00 0.00 C ATOM 612 C LEU A 37 -4.169 1.347 0.035 1.00 0.00 C ATOM 613 O LEU A 37 -4.246 2.529 -0.297 1.00 0.00 O ATOM 614 CB LEU A 37 -2.056 0.471 1.048 1.00 0.00 C ATOM 615 CG LEU A 37 -1.195 0.151 2.270 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.147 -0.895 1.925 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.535 1.415 2.803 1.00 0.00 C ATOM 0 H LEU A 37 -3.711 -0.963 2.175 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.444 1.819 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.111 -0.421 0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.550 1.239 0.463 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.840 -0.254 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.456 -1.110 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.640 -1.808 1.591 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.495 -0.518 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.074 1.168 3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.097 1.850 2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.303 2.133 3.090 1.00 0.00 H new ATOM 629 N GLN A 38 -4.669 0.354 -0.694 1.00 0.00 N ATOM 630 CA GLN A 38 -5.352 0.605 -1.958 1.00 0.00 C ATOM 631 C GLN A 38 -6.667 1.342 -1.729 1.00 0.00 C ATOM 632 O GLN A 38 -6.960 2.331 -2.400 1.00 0.00 O ATOM 633 CB GLN A 38 -5.613 -0.713 -2.690 1.00 0.00 C ATOM 634 CG GLN A 38 -4.409 -1.230 -3.459 1.00 0.00 C ATOM 635 CD GLN A 38 -4.800 -2.060 -4.667 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.973 -2.375 -4.864 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.815 -2.418 -5.483 1.00 0.00 N ATOM 0 H GLN A 38 -4.614 -0.630 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.707 1.233 -2.573 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.922 -1.466 -1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.444 -0.576 -3.382 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.801 -0.386 -3.784 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.789 -1.832 -2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.856 -2.134 -5.281 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.017 -2.977 -6.312 1.00 0.00 H new ATOM 646 N ALA A 39 -7.456 0.854 -0.777 1.00 0.00 N ATOM 647 CA ALA A 39 -8.739 1.469 -0.459 1.00 0.00 C ATOM 648 C ALA A 39 -8.562 2.925 -0.042 1.00 0.00 C ATOM 649 O ALA A 39 -9.352 3.789 -0.421 1.00 0.00 O ATOM 650 CB ALA A 39 -9.441 0.684 0.639 1.00 0.00 C ATOM 0 H ALA A 39 -7.229 0.035 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.357 1.449 -1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.398 1.154 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.610 -0.339 0.304 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.819 0.674 1.534 1.00 0.00 H new ATOM 656 N TYR A 40 -7.522 3.189 0.741 1.00 0.00 N ATOM 657 CA TYR A 40 -7.243 4.540 1.212 1.00 0.00 C ATOM 658 C TYR A 40 -6.749 5.424 0.071 1.00 0.00 C ATOM 659 O TYR A 40 -7.095 6.603 -0.012 1.00 0.00 O ATOM 660 CB TYR A 40 -6.204 4.508 2.334 1.00 0.00 C ATOM 661 CG TYR A 40 -5.660 5.871 2.695 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.328 6.691 3.597 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.479 6.341 2.134 1.00 0.00 C ATOM 664 CE1 TYR A 40 -5.835 7.938 3.929 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.978 7.585 2.462 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.659 8.380 3.359 1.00 0.00 C ATOM 667 OH TYR A 40 -4.164 9.622 3.687 1.00 0.00 O ATOM 0 H TYR A 40 -6.858 2.485 1.063 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.171 4.961 1.598 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.652 4.059 3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.377 3.864 2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.248 6.347 4.046 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.944 5.722 1.429 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.367 8.563 4.631 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.057 7.934 2.018 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.329 9.780 3.200 1.00 0.00 H new ATOM 677 N LEU A 41 -5.937 4.845 -0.807 1.00 0.00 N ATOM 678 CA LEU A 41 -5.394 5.579 -1.945 1.00 0.00 C ATOM 679 C LEU A 41 -6.504 5.998 -2.903 1.00 0.00 C ATOM 680 O LEU A 41 -6.578 7.156 -3.313 1.00 0.00 O ATOM 681 CB LEU A 41 -4.364 4.722 -2.684 1.00 0.00 C ATOM 682 CG LEU A 41 -3.018 4.537 -1.984 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.285 3.329 -2.546 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.167 5.792 -2.123 1.00 0.00 C ATOM 0 H LEU A 41 -5.640 3.871 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.907 6.478 -1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.798 3.738 -2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.184 5.169 -3.662 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.203 4.363 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.329 3.213 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.888 2.434 -2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.112 3.472 -3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.212 5.642 -1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.991 5.997 -3.179 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.687 6.636 -1.671 1.00 0.00 H new ATOM 696 N GLU A 42 -7.367 5.050 -3.253 1.00 0.00 N ATOM 697 CA GLU A 42 -8.475 5.322 -4.161 1.00 0.00 C ATOM 698 C GLU A 42 -9.450 6.321 -3.545 1.00 0.00 C ATOM 699 O GLU A 42 -10.022 7.157 -4.244 1.00 0.00 O ATOM 700 CB GLU A 42 -9.208 4.026 -4.511 1.00 0.00 C ATOM 701 CG GLU A 42 -9.926 3.395 -3.330 1.00 0.00 C ATOM 702 CD GLU A 42 -10.981 2.393 -3.756 1.00 0.00 C ATOM 703 OE1 GLU A 42 -11.749 2.702 -4.691 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.040 1.300 -3.154 1.00 0.00 O ATOM 0 H GLU A 42 -7.320 4.086 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.065 5.756 -5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.933 4.230 -5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.491 3.311 -4.914 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.197 2.899 -2.689 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.394 4.178 -2.734 1.00 0.00 H new ATOM 711 N GLU A 43 -9.635 6.226 -2.232 1.00 0.00 N ATOM 712 CA GLU A 43 -10.542 7.120 -1.522 1.00 0.00 C ATOM 713 C GLU A 43 -10.038 8.560 -1.573 1.00 0.00 C ATOM 714 O GLU A 43 -10.695 9.440 -2.130 1.00 0.00 O ATOM 715 CB GLU A 43 -10.698 6.674 -0.067 1.00 0.00 C ATOM 716 CG GLU A 43 -11.459 7.666 0.796 1.00 0.00 C ATOM 717 CD GLU A 43 -12.954 7.409 0.801 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.610 7.712 -0.218 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.466 6.906 1.822 1.00 0.00 O ATOM 0 H GLU A 43 -9.169 5.539 -1.639 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.514 7.076 -2.014 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.214 5.714 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.709 6.515 0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.082 7.617 1.818 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.269 8.677 0.435 1.00 0.00 H new