USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=4 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= -3.1 X(o=-3.1,f=-3.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 19 CYS SG : rot 79:sc= -2.07! 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+ -174:sc= 0.241 (180deg=0.226) USER MOD Single : A 31 GLN : amide:sc= -0.0651 K(o=-0.065,f=-0.78) USER MOD Single : A 35 HIS : no HD1:sc= -2.92! X(o=-2.9!,f=-2.6) USER MOD Single : A 38 GLN : amide:sc=-0.00822 K(o=-0.0082,f=-1.2) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.887 -2.290 -4.020 1.00 0.00 N ATOM 98 CA LEU A 7 2.659 -2.769 -2.661 1.00 0.00 C ATOM 99 C LEU A 7 3.171 -4.197 -2.495 1.00 0.00 C ATOM 100 O LEU A 7 3.856 -4.512 -1.521 1.00 0.00 O ATOM 101 CB LEU A 7 1.169 -2.706 -2.320 1.00 0.00 C ATOM 102 CG LEU A 7 0.490 -1.353 -2.528 1.00 0.00 C ATOM 103 CD1 LEU A 7 -1.016 -1.479 -2.352 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.056 -0.318 -1.567 1.00 0.00 C ATOM 0 HA LEU A 7 3.209 -2.123 -1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.647 -3.449 -2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.043 -2.997 -1.277 1.00 0.00 H new ATOM 0 HG LEU A 7 0.690 -1.021 -3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.483 -0.506 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.409 -2.188 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.236 -1.834 -1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.560 0.639 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.887 -0.644 -0.541 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.126 -0.207 -1.741 1.00 0.00 H new ATOM 116 N HIS A 8 2.835 -5.056 -3.452 1.00 0.00 N ATOM 117 CA HIS A 8 3.263 -6.449 -3.413 1.00 0.00 C ATOM 118 C HIS A 8 4.768 -6.549 -3.181 1.00 0.00 C ATOM 119 O HIS A 8 5.219 -7.188 -2.230 1.00 0.00 O ATOM 120 CB HIS A 8 2.888 -7.157 -4.716 1.00 0.00 C ATOM 121 CG HIS A 8 3.415 -6.475 -5.941 1.00 0.00 C ATOM 122 ND1 HIS A 8 2.814 -5.370 -6.504 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.496 -6.747 -6.710 1.00 0.00 C ATOM 124 CE1 HIS A 8 3.500 -4.992 -7.568 1.00 0.00 C ATOM 125 NE2 HIS A 8 4.526 -5.811 -7.714 1.00 0.00 N ATOM 0 H HIS A 8 2.268 -4.812 -4.264 1.00 0.00 H new ATOM 0 HA HIS A 8 2.752 -6.937 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.267 -8.178 -4.687 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.802 -7.222 -4.785 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.203 -7.550 -6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.262 -4.156 -8.209 1.00 0.00 H new ATOM 0 HE2 HIS A 8 5.227 -5.757 -8.453 1.00 0.00 H new ATOM 133 N LYS A 9 5.540 -5.915 -4.056 1.00 0.00 N ATOM 134 CA LYS A 9 6.994 -5.931 -3.948 1.00 0.00 C ATOM 135 C LYS A 9 7.435 -5.686 -2.508 1.00 0.00 C ATOM 136 O LYS A 9 8.315 -6.376 -1.991 1.00 0.00 O ATOM 137 CB LYS A 9 7.607 -4.872 -4.867 1.00 0.00 C ATOM 138 CG LYS A 9 7.775 -5.338 -6.303 1.00 0.00 C ATOM 139 CD LYS A 9 9.067 -6.115 -6.490 1.00 0.00 C ATOM 140 CE LYS A 9 9.501 -6.135 -7.948 1.00 0.00 C ATOM 141 NZ LYS A 9 8.575 -6.942 -8.790 1.00 0.00 N ATOM 0 H LYS A 9 5.183 -5.383 -4.849 1.00 0.00 H new ATOM 0 HA LYS A 9 7.345 -6.916 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.977 -3.983 -4.854 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.580 -4.579 -4.472 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.929 -5.965 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.768 -4.475 -6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.853 -5.667 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.933 -7.137 -6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.542 -5.115 -8.329 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.509 -6.544 -8.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.904 -6.931 -9.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.555 -7.922 -8.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.618 -6.537 -8.740 1.00 0.00 H new ATOM 155 N LEU A 10 6.818 -4.701 -1.865 1.00 0.00 N ATOM 156 CA LEU A 10 7.146 -4.365 -0.484 1.00 0.00 C ATOM 157 C LEU A 10 6.862 -5.542 0.444 1.00 0.00 C ATOM 158 O LEU A 10 5.886 -6.270 0.261 1.00 0.00 O ATOM 159 CB LEU A 10 6.348 -3.141 -0.033 1.00 0.00 C ATOM 160 CG LEU A 10 6.437 -1.911 -0.936 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.395 -0.878 -0.537 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.835 -1.310 -0.883 1.00 0.00 C ATOM 0 H LEU A 10 6.088 -4.121 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 10 8.210 -4.135 -0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.300 -3.428 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.686 -2.860 0.964 1.00 0.00 H new ATOM 0 HG LEU A 10 6.235 -2.222 -1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.474 -0.010 -1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.399 -1.312 -0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.564 -0.571 0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.880 -0.435 -1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.066 -1.015 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.562 -2.049 -1.220 1.00 0.00 H new ATOM 174 N LYS A 11 7.720 -5.722 1.442 1.00 0.00 N ATOM 175 CA LYS A 11 7.560 -6.808 2.403 1.00 0.00 C ATOM 176 C LYS A 11 6.539 -6.441 3.474 1.00 0.00 C ATOM 177 O LYS A 11 6.016 -5.325 3.493 1.00 0.00 O ATOM 178 CB LYS A 11 8.904 -7.140 3.056 1.00 0.00 C ATOM 179 CG LYS A 11 9.922 -7.723 2.091 1.00 0.00 C ATOM 180 CD LYS A 11 9.571 -9.151 1.706 1.00 0.00 C ATOM 181 CE LYS A 11 10.199 -9.540 0.377 1.00 0.00 C ATOM 182 NZ LYS A 11 11.638 -9.893 0.525 1.00 0.00 N ATOM 0 H LYS A 11 8.534 -5.130 1.607 1.00 0.00 H new ATOM 0 HA LYS A 11 7.197 -7.685 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.315 -6.234 3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.739 -7.848 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.971 -7.105 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.912 -7.701 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.912 -9.833 2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.488 -9.256 1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.659 -10.387 -0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.098 -8.714 -0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.029 -10.152 -0.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.159 -9.076 0.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.733 -10.697 1.177 1.00 0.00 H new ATOM 196 N LEU A 12 6.260 -7.384 4.367 1.00 0.00 N ATOM 197 CA LEU A 12 5.302 -7.159 5.444 1.00 0.00 C ATOM 198 C LEU A 12 5.714 -5.965 6.299 1.00 0.00 C ATOM 199 O LEU A 12 4.889 -5.118 6.638 1.00 0.00 O ATOM 200 CB LEU A 12 5.184 -8.410 6.317 1.00 0.00 C ATOM 201 CG LEU A 12 3.867 -8.576 7.076 1.00 0.00 C ATOM 202 CD1 LEU A 12 3.631 -7.393 8.002 1.00 0.00 C ATOM 203 CD2 LEU A 12 2.707 -8.735 6.103 1.00 0.00 C ATOM 0 H LEU A 12 6.684 -8.312 4.367 1.00 0.00 H new ATOM 0 HA LEU A 12 4.332 -6.943 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.328 -9.286 5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.999 -8.402 7.041 1.00 0.00 H new ATOM 0 HG LEU A 12 3.931 -9.479 7.684 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.689 -7.529 8.533 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.447 -7.326 8.721 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.587 -6.475 7.416 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.778 -8.852 6.661 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.641 -7.851 5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.871 -9.616 5.482 1.00 0.00 H new ATOM 215 N ALA A 13 6.996 -5.904 6.642 1.00 0.00 N ATOM 216 CA ALA A 13 7.519 -4.812 7.453 1.00 0.00 C ATOM 217 C ALA A 13 7.377 -3.476 6.732 1.00 0.00 C ATOM 218 O ALA A 13 7.020 -2.467 7.340 1.00 0.00 O ATOM 219 CB ALA A 13 8.976 -5.069 7.810 1.00 0.00 C ATOM 0 H ALA A 13 7.692 -6.598 6.371 1.00 0.00 H new ATOM 0 HA ALA A 13 6.935 -4.763 8.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.353 -4.245 8.416 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.054 -5.999 8.373 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.566 -5.147 6.897 1.00 0.00 H new ATOM 225 N GLU A 14 7.659 -3.476 5.433 1.00 0.00 N ATOM 226 CA GLU A 14 7.564 -2.263 4.630 1.00 0.00 C ATOM 227 C GLU A 14 6.119 -1.778 4.547 1.00 0.00 C ATOM 228 O GLU A 14 5.844 -0.584 4.678 1.00 0.00 O ATOM 229 CB GLU A 14 8.113 -2.510 3.224 1.00 0.00 C ATOM 230 CG GLU A 14 9.621 -2.693 3.182 1.00 0.00 C ATOM 231 CD GLU A 14 10.175 -2.644 1.772 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.796 -3.510 0.955 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.989 -1.742 1.484 1.00 0.00 O ATOM 0 H GLU A 14 7.955 -4.303 4.914 1.00 0.00 H new ATOM 0 HA GLU A 14 8.162 -1.490 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.636 -3.397 2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.839 -1.671 2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.094 -1.916 3.782 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.880 -3.649 3.637 1.00 0.00 H new ATOM 240 N LEU A 15 5.200 -2.712 4.327 1.00 0.00 N ATOM 241 CA LEU A 15 3.783 -2.381 4.225 1.00 0.00 C ATOM 242 C LEU A 15 3.277 -1.748 5.517 1.00 0.00 C ATOM 243 O LEU A 15 2.592 -0.725 5.494 1.00 0.00 O ATOM 244 CB LEU A 15 2.968 -3.635 3.905 1.00 0.00 C ATOM 245 CG LEU A 15 3.156 -4.219 2.504 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.712 -5.673 2.467 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.389 -3.399 1.477 1.00 0.00 C ATOM 0 H LEU A 15 5.411 -3.704 4.216 1.00 0.00 H new ATOM 0 HA LEU A 15 3.661 -1.660 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.221 -4.404 4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.912 -3.402 4.041 1.00 0.00 H new ATOM 0 HG LEU A 15 4.216 -4.178 2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.853 -6.071 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.306 -6.253 3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.658 -5.739 2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.534 -3.829 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.327 -3.407 1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.755 -2.372 1.484 1.00 0.00 H new ATOM 259 N LYS A 16 3.620 -2.362 6.644 1.00 0.00 N ATOM 260 CA LYS A 16 3.205 -1.858 7.948 1.00 0.00 C ATOM 261 C LYS A 16 3.708 -0.434 8.166 1.00 0.00 C ATOM 262 O LYS A 16 2.983 0.416 8.683 1.00 0.00 O ATOM 263 CB LYS A 16 3.726 -2.770 9.060 1.00 0.00 C ATOM 264 CG LYS A 16 2.920 -4.047 9.227 1.00 0.00 C ATOM 265 CD LYS A 16 3.130 -4.663 10.600 1.00 0.00 C ATOM 266 CE LYS A 16 1.927 -5.489 11.030 1.00 0.00 C ATOM 267 NZ LYS A 16 2.262 -6.419 12.144 1.00 0.00 N ATOM 0 H LYS A 16 4.185 -3.210 6.681 1.00 0.00 H new ATOM 0 HA LYS A 16 2.115 -1.848 7.976 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.763 -3.030 8.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.720 -2.221 10.002 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.861 -3.832 9.082 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.208 -4.763 8.458 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.019 -5.293 10.585 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.311 -3.874 11.330 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.122 -4.823 11.342 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.556 -6.060 10.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.416 -6.964 12.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.012 -7.071 11.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.592 -5.873 12.965 1.00 0.00 H new ATOM 281 N GLN A 17 4.951 -0.183 7.769 1.00 0.00 N ATOM 282 CA GLN A 17 5.549 1.138 7.921 1.00 0.00 C ATOM 283 C GLN A 17 4.750 2.189 7.157 1.00 0.00 C ATOM 284 O GLN A 17 4.483 3.274 7.671 1.00 0.00 O ATOM 285 CB GLN A 17 6.997 1.125 7.430 1.00 0.00 C ATOM 286 CG GLN A 17 7.714 2.453 7.614 1.00 0.00 C ATOM 287 CD GLN A 17 9.014 2.527 6.837 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.021 2.457 5.608 1.00 0.00 O ATOM 289 NE2 GLN A 17 10.124 2.670 7.552 1.00 0.00 N ATOM 0 H GLN A 17 5.563 -0.877 7.340 1.00 0.00 H new ATOM 0 HA GLN A 17 5.534 1.396 8.980 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.546 0.349 7.963 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.011 0.857 6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.058 3.263 7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.919 2.607 8.673 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.072 2.724 8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.028 2.726 7.084 1.00 0.00 H new ATOM 298 N GLU A 18 4.371 1.858 5.926 1.00 0.00 N ATOM 299 CA GLU A 18 3.604 2.774 5.091 1.00 0.00 C ATOM 300 C GLU A 18 2.263 3.107 5.739 1.00 0.00 C ATOM 301 O GLU A 18 1.806 4.250 5.695 1.00 0.00 O ATOM 302 CB GLU A 18 3.377 2.168 3.705 1.00 0.00 C ATOM 303 CG GLU A 18 4.535 2.388 2.747 1.00 0.00 C ATOM 304 CD GLU A 18 4.802 3.857 2.482 1.00 0.00 C ATOM 305 OE1 GLU A 18 3.844 4.655 2.550 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.969 4.209 2.207 1.00 0.00 O ATOM 0 H GLU A 18 4.583 0.963 5.486 1.00 0.00 H new ATOM 0 HA GLU A 18 4.176 3.696 4.987 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.202 1.097 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.473 2.598 3.274 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.434 1.928 3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.322 1.885 1.804 1.00 0.00 H new ATOM 313 N CYS A 19 1.637 2.100 6.339 1.00 0.00 N ATOM 314 CA CYS A 19 0.347 2.284 6.995 1.00 0.00 C ATOM 315 C CYS A 19 0.465 3.259 8.162 1.00 0.00 C ATOM 316 O CYS A 19 -0.421 4.085 8.387 1.00 0.00 O ATOM 317 CB CYS A 19 -0.194 0.942 7.488 1.00 0.00 C ATOM 318 SG CYS A 19 -0.149 -0.373 6.248 1.00 0.00 S ATOM 0 H CYS A 19 2.002 1.148 6.385 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.348 2.701 6.266 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.383 0.627 8.357 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.223 1.078 7.821 1.00 0.00 H new ATOM 0 HG CYS A 19 1.058 -0.848 6.163 1.00 0.00 H new ATOM 324 N LEU A 20 1.563 3.156 8.903 1.00 0.00 N ATOM 325 CA LEU A 20 1.796 4.028 10.050 1.00 0.00 C ATOM 326 C LEU A 20 1.945 5.480 9.608 1.00 0.00 C ATOM 327 O LEU A 20 1.394 6.388 10.230 1.00 0.00 O ATOM 328 CB LEU A 20 3.048 3.582 10.807 1.00 0.00 C ATOM 329 CG LEU A 20 3.059 3.863 12.310 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.212 3.133 12.982 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.148 5.360 12.572 1.00 0.00 C ATOM 0 H LEU A 20 2.305 2.478 8.731 1.00 0.00 H new ATOM 0 HA LEU A 20 0.933 3.956 10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.176 2.510 10.657 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.913 4.072 10.360 1.00 0.00 H new ATOM 0 HG LEU A 20 2.126 3.494 12.736 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.203 3.345 14.051 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.105 2.060 12.824 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.156 3.470 12.553 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.155 5.542 13.647 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.065 5.753 12.132 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.288 5.859 12.125 1.00 0.00 H new ATOM 343 N ALA A 21 2.692 5.691 8.529 1.00 0.00 N ATOM 344 CA ALA A 21 2.910 7.033 8.002 1.00 0.00 C ATOM 345 C ALA A 21 1.609 7.637 7.483 1.00 0.00 C ATOM 346 O ALA A 21 1.356 8.829 7.654 1.00 0.00 O ATOM 347 CB ALA A 21 3.957 7.002 6.898 1.00 0.00 C ATOM 0 H ALA A 21 3.156 4.950 8.003 1.00 0.00 H new ATOM 0 HA ALA A 21 3.273 7.662 8.815 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.110 8.010 6.513 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.896 6.620 7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.616 6.354 6.091 1.00 0.00 H new ATOM 353 N ARG A 22 0.788 6.806 6.850 1.00 0.00 N ATOM 354 CA ARG A 22 -0.486 7.259 6.305 1.00 0.00 C ATOM 355 C ARG A 22 -1.519 7.439 7.414 1.00 0.00 C ATOM 356 O ARG A 22 -2.389 8.305 7.331 1.00 0.00 O ATOM 357 CB ARG A 22 -1.005 6.262 5.267 1.00 0.00 C ATOM 358 CG ARG A 22 -0.126 6.154 4.032 1.00 0.00 C ATOM 359 CD ARG A 22 -0.900 5.608 2.843 1.00 0.00 C ATOM 360 NE ARG A 22 -0.019 5.005 1.847 1.00 0.00 N ATOM 361 CZ ARG A 22 0.716 5.709 0.993 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.676 7.034 1.014 1.00 0.00 N ATOM 363 NH2 ARG A 22 1.493 5.087 0.115 1.00 0.00 N ATOM 0 H ARG A 22 0.982 5.816 6.702 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.324 8.223 5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.088 5.279 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.009 6.557 4.963 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.278 7.136 3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.723 5.504 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.619 4.865 3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.471 6.413 2.381 1.00 0.00 H new ATOM 0 HE ARG A 22 0.035 3.987 1.805 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.080 7.516 1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.241 7.572 0.357 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.526 4.068 0.096 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.057 5.628 -0.540 1.00 0.00 H new ATOM 377 N GLY A 23 -1.415 6.615 8.452 1.00 0.00 N ATOM 378 CA GLY A 23 -2.346 6.699 9.562 1.00 0.00 C ATOM 379 C GLY A 23 -3.476 5.695 9.448 1.00 0.00 C ATOM 380 O GLY A 23 -4.623 5.999 9.779 1.00 0.00 O ATOM 0 H GLY A 23 -0.703 5.891 8.544 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.809 6.533 10.496 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.762 7.706 9.608 1.00 0.00 H new ATOM 384 N LEU A 24 -3.153 4.494 8.979 1.00 0.00 N ATOM 385 CA LEU A 24 -4.150 3.441 8.822 1.00 0.00 C ATOM 386 C LEU A 24 -3.916 2.315 9.823 1.00 0.00 C ATOM 387 O LEU A 24 -2.955 2.345 10.591 1.00 0.00 O ATOM 388 CB LEU A 24 -4.114 2.887 7.396 1.00 0.00 C ATOM 389 CG LEU A 24 -4.304 3.908 6.274 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.886 3.316 4.937 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.750 4.380 6.221 1.00 0.00 C ATOM 0 H LEU A 24 -2.209 4.226 8.701 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.132 3.873 9.013 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.157 2.386 7.246 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.890 2.127 7.303 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.669 4.769 6.482 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.028 4.057 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.835 3.028 4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.494 2.437 4.722 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.866 5.106 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.404 3.528 6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.016 4.845 7.170 1.00 0.00 H new ATOM 403 N GLU A 25 -4.801 1.323 9.808 1.00 0.00 N ATOM 404 CA GLU A 25 -4.689 0.186 10.715 1.00 0.00 C ATOM 405 C GLU A 25 -3.636 -0.802 10.222 1.00 0.00 C ATOM 406 O GLU A 25 -3.746 -1.347 9.123 1.00 0.00 O ATOM 407 CB GLU A 25 -6.040 -0.518 10.855 1.00 0.00 C ATOM 408 CG GLU A 25 -6.039 -1.637 11.883 1.00 0.00 C ATOM 409 CD GLU A 25 -7.436 -2.131 12.208 1.00 0.00 C ATOM 410 OE1 GLU A 25 -8.397 -1.354 12.030 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.566 -3.295 12.641 1.00 0.00 O ATOM 0 H GLU A 25 -5.603 1.284 9.179 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.381 0.561 11.691 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.796 0.217 11.131 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.330 -0.926 9.887 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.441 -2.468 11.509 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.560 -1.286 12.797 1.00 0.00 H new ATOM 418 N THR A 26 -2.614 -1.027 11.042 1.00 0.00 N ATOM 419 CA THR A 26 -1.540 -1.947 10.689 1.00 0.00 C ATOM 420 C THR A 26 -1.818 -3.347 11.224 1.00 0.00 C ATOM 421 O THR A 26 -0.902 -4.059 11.636 1.00 0.00 O ATOM 422 CB THR A 26 -0.183 -1.462 11.234 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.197 -1.477 12.666 1.00 0.00 O ATOM 424 CG2 THR A 26 0.128 -0.058 10.739 1.00 0.00 C ATOM 0 H THR A 26 -2.508 -0.585 11.955 1.00 0.00 H new ATOM 0 HA THR A 26 -1.496 -1.979 9.600 1.00 0.00 H new ATOM 0 HB THR A 26 0.592 -2.137 10.872 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.669 -1.169 13.005 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.091 0.263 11.137 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.167 -0.056 9.650 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.650 0.627 11.075 1.00 0.00 H new ATOM 432 N LYS A 27 -3.088 -3.738 11.213 1.00 0.00 N ATOM 433 CA LYS A 27 -3.488 -5.055 11.695 1.00 0.00 C ATOM 434 C LYS A 27 -3.930 -5.946 10.539 1.00 0.00 C ATOM 435 O LYS A 27 -4.746 -5.546 9.711 1.00 0.00 O ATOM 436 CB LYS A 27 -4.621 -4.925 12.715 1.00 0.00 C ATOM 437 CG LYS A 27 -4.204 -4.237 14.004 1.00 0.00 C ATOM 438 CD LYS A 27 -5.410 -3.766 14.799 1.00 0.00 C ATOM 439 CE LYS A 27 -5.087 -3.643 16.281 1.00 0.00 C ATOM 440 NZ LYS A 27 -6.317 -3.494 17.106 1.00 0.00 N ATOM 0 H LYS A 27 -3.858 -3.161 10.875 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.625 -5.516 12.176 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.442 -4.367 12.264 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.002 -5.919 12.950 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.613 -4.924 14.610 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.564 -3.385 13.773 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.745 -2.802 14.417 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.234 -4.467 14.662 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.536 -4.525 16.607 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.436 -2.783 16.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.055 -3.413 18.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.830 -2.638 16.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.927 -4.326 16.974 1.00 0.00 H new ATOM 454 N GLY A 28 -3.385 -7.159 10.490 1.00 0.00 N ATOM 455 CA GLY A 28 -3.737 -8.088 9.433 1.00 0.00 C ATOM 456 C GLY A 28 -2.522 -8.616 8.697 1.00 0.00 C ATOM 457 O GLY A 28 -1.386 -8.308 9.060 1.00 0.00 O ATOM 0 H GLY A 28 -2.706 -7.514 11.164 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.292 -8.924 9.858 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.400 -7.593 8.724 1.00 0.00 H new ATOM 461 N ILE A 29 -2.759 -9.413 7.661 1.00 0.00 N ATOM 462 CA ILE A 29 -1.674 -9.985 6.873 1.00 0.00 C ATOM 463 C ILE A 29 -1.308 -9.079 5.703 1.00 0.00 C ATOM 464 O ILE A 29 -1.948 -8.053 5.473 1.00 0.00 O ATOM 465 CB ILE A 29 -2.045 -11.379 6.333 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.233 -11.278 5.373 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.364 -12.325 7.481 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.422 -12.509 4.514 1.00 0.00 C ATOM 0 H ILE A 29 -3.693 -9.678 7.347 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.816 -10.079 7.538 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.192 -11.779 5.785 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.142 -11.104 5.949 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.095 -10.411 4.726 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.624 -13.306 7.083 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.493 -12.416 8.130 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.204 -11.932 8.054 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.281 -12.367 3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.529 -12.672 3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.592 -13.376 5.153 1.00 0.00 H new ATOM 480 N LYS A 30 -0.275 -9.466 4.963 1.00 0.00 N ATOM 481 CA LYS A 30 0.177 -8.692 3.813 1.00 0.00 C ATOM 482 C LYS A 30 -1.009 -8.203 2.987 1.00 0.00 C ATOM 483 O LYS A 30 -1.127 -7.012 2.700 1.00 0.00 O ATOM 484 CB LYS A 30 1.108 -9.534 2.938 1.00 0.00 C ATOM 485 CG LYS A 30 2.101 -8.710 2.137 1.00 0.00 C ATOM 486 CD LYS A 30 3.015 -9.593 1.304 1.00 0.00 C ATOM 487 CE LYS A 30 3.623 -8.825 0.141 1.00 0.00 C ATOM 488 NZ LYS A 30 4.286 -9.732 -0.837 1.00 0.00 N ATOM 0 H LYS A 30 0.266 -10.313 5.139 1.00 0.00 H new ATOM 0 HA LYS A 30 0.723 -7.824 4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.655 -10.232 3.572 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.507 -10.131 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.562 -8.024 1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.700 -8.101 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.810 -9.992 1.934 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.452 -10.445 0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.844 -8.254 -0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.350 -8.107 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.775 -9.166 -1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.977 -10.331 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.570 -10.333 -1.293 1.00 0.00 H new ATOM 502 N GLN A 31 -1.884 -9.129 2.610 1.00 0.00 N ATOM 503 CA GLN A 31 -3.061 -8.791 1.818 1.00 0.00 C ATOM 504 C GLN A 31 -3.913 -7.744 2.528 1.00 0.00 C ATOM 505 O GLN A 31 -4.418 -6.812 1.903 1.00 0.00 O ATOM 506 CB GLN A 31 -3.895 -10.044 1.544 1.00 0.00 C ATOM 507 CG GLN A 31 -3.166 -11.090 0.716 1.00 0.00 C ATOM 508 CD GLN A 31 -2.791 -10.585 -0.664 1.00 0.00 C ATOM 509 OE1 GLN A 31 -3.471 -9.729 -1.230 1.00 0.00 O ATOM 510 NE2 GLN A 31 -1.704 -11.115 -1.213 1.00 0.00 N ATOM 0 H GLN A 31 -1.800 -10.119 2.840 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.722 -8.374 0.870 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.193 -10.487 2.494 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.810 -9.756 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.264 -11.400 1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.797 -11.973 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.170 -11.822 -0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.403 -10.815 -2.140 1.00 0.00 H new ATOM 519 N ASP A 32 -4.068 -7.905 3.838 1.00 0.00 N ATOM 520 CA ASP A 32 -4.859 -6.974 4.634 1.00 0.00 C ATOM 521 C ASP A 32 -4.282 -5.564 4.552 1.00 0.00 C ATOM 522 O ASP A 32 -5.019 -4.589 4.398 1.00 0.00 O ATOM 523 CB ASP A 32 -4.911 -7.433 6.092 1.00 0.00 C ATOM 524 CG ASP A 32 -5.923 -8.538 6.315 1.00 0.00 C ATOM 525 OD1 ASP A 32 -5.747 -9.631 5.736 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.892 -8.312 7.070 1.00 0.00 O ATOM 0 H ASP A 32 -3.656 -8.671 4.371 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.871 -6.958 4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.924 -7.782 6.395 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.159 -6.584 6.729 1.00 0.00 H new ATOM 531 N LEU A 33 -2.962 -5.463 4.656 1.00 0.00 N ATOM 532 CA LEU A 33 -2.286 -4.172 4.595 1.00 0.00 C ATOM 533 C LEU A 33 -2.450 -3.536 3.218 1.00 0.00 C ATOM 534 O LEU A 33 -2.753 -2.348 3.104 1.00 0.00 O ATOM 535 CB LEU A 33 -0.800 -4.336 4.919 1.00 0.00 C ATOM 536 CG LEU A 33 -0.466 -4.709 6.364 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.930 -5.305 6.452 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.587 -3.493 7.271 1.00 0.00 C ATOM 0 H LEU A 33 -2.338 -6.260 4.783 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.743 -3.515 5.335 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.388 -5.102 4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.291 -3.403 4.679 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.181 -5.460 6.700 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.150 -5.564 7.488 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.982 -6.202 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.659 -4.577 6.097 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.346 -3.778 8.295 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.104 -2.720 6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.607 -3.110 7.232 1.00 0.00 H new ATOM 550 N ILE A 34 -2.251 -4.336 2.175 1.00 0.00 N ATOM 551 CA ILE A 34 -2.381 -3.852 0.807 1.00 0.00 C ATOM 552 C ILE A 34 -3.814 -3.425 0.507 1.00 0.00 C ATOM 553 O ILE A 34 -4.051 -2.353 -0.051 1.00 0.00 O ATOM 554 CB ILE A 34 -1.953 -4.924 -0.213 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.486 -5.305 0.001 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.174 -4.424 -1.632 1.00 0.00 C ATOM 557 CD1 ILE A 34 -0.114 -6.639 -0.608 1.00 0.00 C ATOM 0 H ILE A 34 -1.999 -5.321 2.252 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.721 -2.990 0.715 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.566 -5.813 -0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.149 -4.529 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.278 -5.332 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.867 -5.193 -2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.230 -4.198 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.584 -3.523 -1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.939 -6.845 -0.418 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.723 -7.425 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.290 -6.610 -1.683 1.00 0.00 H new ATOM 569 N HIS A 35 -4.768 -4.271 0.884 1.00 0.00 N ATOM 570 CA HIS A 35 -6.179 -3.981 0.658 1.00 0.00 C ATOM 571 C HIS A 35 -6.561 -2.634 1.265 1.00 0.00 C ATOM 572 O HIS A 35 -7.252 -1.832 0.636 1.00 0.00 O ATOM 573 CB HIS A 35 -7.051 -5.087 1.254 1.00 0.00 C ATOM 574 CG HIS A 35 -6.913 -6.402 0.551 1.00 0.00 C ATOM 575 ND1 HIS A 35 -6.945 -7.614 1.208 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.743 -6.692 -0.760 1.00 0.00 C ATOM 577 CE1 HIS A 35 -6.799 -8.592 0.332 1.00 0.00 C ATOM 578 NE2 HIS A 35 -6.675 -8.059 -0.870 1.00 0.00 N ATOM 0 H HIS A 35 -4.589 -5.162 1.347 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.347 -3.936 -0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.791 -5.217 2.305 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.094 -4.774 1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.674 -5.980 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.784 -9.648 0.560 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.549 -8.578 -1.739 1.00 0.00 H new ATOM 586 N ARG A 36 -6.107 -2.393 2.491 1.00 0.00 N ATOM 587 CA ARG A 36 -6.403 -1.144 3.183 1.00 0.00 C ATOM 588 C ARG A 36 -5.622 0.015 2.570 1.00 0.00 C ATOM 589 O ARG A 36 -6.144 1.122 2.427 1.00 0.00 O ATOM 590 CB ARG A 36 -6.068 -1.269 4.670 1.00 0.00 C ATOM 591 CG ARG A 36 -6.691 -0.180 5.529 1.00 0.00 C ATOM 592 CD ARG A 36 -6.243 -0.289 6.978 1.00 0.00 C ATOM 593 NE ARG A 36 -7.102 -1.181 7.751 1.00 0.00 N ATOM 594 CZ ARG A 36 -6.942 -2.499 7.795 1.00 0.00 C ATOM 595 NH1 ARG A 36 -5.960 -3.075 7.116 1.00 0.00 N ATOM 596 NH2 ARG A 36 -7.765 -3.245 8.522 1.00 0.00 N ATOM 0 H ARG A 36 -5.533 -3.046 3.025 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.468 -0.940 3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.406 -2.241 5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.985 -1.242 4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.416 0.798 5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.777 -0.251 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.216 -0.654 7.013 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.245 0.701 7.434 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.867 -0.770 8.286 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.324 -2.506 6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.840 -4.087 7.152 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.521 -2.806 9.048 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.641 -4.257 8.555 1.00 0.00 H new ATOM 610 N LEU A 37 -4.370 -0.246 2.212 1.00 0.00 N ATOM 611 CA LEU A 37 -3.516 0.776 1.615 1.00 0.00 C ATOM 612 C LEU A 37 -4.086 1.250 0.282 1.00 0.00 C ATOM 613 O LEU A 37 -4.039 2.438 -0.035 1.00 0.00 O ATOM 614 CB LEU A 37 -2.101 0.231 1.413 1.00 0.00 C ATOM 615 CG LEU A 37 -1.277 0.016 2.683 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.205 -1.038 2.452 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.651 1.325 3.142 1.00 0.00 C ATOM 0 H LEU A 37 -3.923 -1.156 2.324 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.477 1.626 2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.171 -0.720 0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.558 0.918 0.763 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.943 -0.339 3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.371 -1.177 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.676 -1.981 2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.459 -0.712 1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.069 1.152 4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.001 1.711 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.437 2.051 3.350 1.00 0.00 H new ATOM 629 N GLN A 38 -4.625 0.314 -0.492 1.00 0.00 N ATOM 630 CA GLN A 38 -5.205 0.638 -1.790 1.00 0.00 C ATOM 631 C GLN A 38 -6.498 1.430 -1.627 1.00 0.00 C ATOM 632 O GLN A 38 -6.726 2.416 -2.327 1.00 0.00 O ATOM 633 CB GLN A 38 -5.474 -0.641 -2.586 1.00 0.00 C ATOM 634 CG GLN A 38 -4.280 -1.115 -3.398 1.00 0.00 C ATOM 635 CD GLN A 38 -4.486 -2.497 -3.987 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.445 -3.191 -3.650 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.583 -2.904 -4.872 1.00 0.00 N ATOM 0 H GLN A 38 -4.672 -0.674 -0.243 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.490 1.254 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.771 -1.432 -1.897 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.315 -0.471 -3.258 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.089 -0.406 -4.203 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.394 -1.123 -2.763 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.804 -2.295 -5.122 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.669 -3.825 -5.302 1.00 0.00 H new ATOM 646 N ALA A 39 -7.340 0.992 -0.697 1.00 0.00 N ATOM 647 CA ALA A 39 -8.610 1.662 -0.440 1.00 0.00 C ATOM 648 C ALA A 39 -8.394 3.127 -0.078 1.00 0.00 C ATOM 649 O ALA A 39 -9.147 4.001 -0.509 1.00 0.00 O ATOM 650 CB ALA A 39 -9.368 0.948 0.669 1.00 0.00 C ATOM 0 H ALA A 39 -7.166 0.177 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.204 1.625 -1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.314 1.459 0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.563 -0.082 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.771 0.955 1.581 1.00 0.00 H new ATOM 656 N TYR A 40 -7.362 3.390 0.716 1.00 0.00 N ATOM 657 CA TYR A 40 -7.049 4.750 1.139 1.00 0.00 C ATOM 658 C TYR A 40 -6.507 5.571 -0.027 1.00 0.00 C ATOM 659 O TYR A 40 -6.870 6.735 -0.204 1.00 0.00 O ATOM 660 CB TYR A 40 -6.031 4.730 2.280 1.00 0.00 C ATOM 661 CG TYR A 40 -5.577 6.107 2.711 1.00 0.00 C ATOM 662 CD1 TYR A 40 -4.555 6.765 2.039 1.00 0.00 C ATOM 663 CD2 TYR A 40 -6.172 6.749 3.790 1.00 0.00 C ATOM 664 CE1 TYR A 40 -4.137 8.022 2.430 1.00 0.00 C ATOM 665 CE2 TYR A 40 -5.762 8.007 4.187 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.744 8.639 3.504 1.00 0.00 C ATOM 667 OH TYR A 40 -4.331 9.892 3.895 1.00 0.00 O ATOM 0 H TYR A 40 -6.728 2.679 1.080 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.970 5.215 1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.468 4.216 3.136 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.161 4.150 1.970 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -4.079 6.286 1.196 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.969 6.256 4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.339 8.519 1.898 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.236 8.493 5.027 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.861 10.185 4.666 1.00 0.00 H new ATOM 677 N LEU A 41 -5.636 4.958 -0.820 1.00 0.00 N ATOM 678 CA LEU A 41 -5.042 5.631 -1.970 1.00 0.00 C ATOM 679 C LEU A 41 -6.108 5.989 -3.000 1.00 0.00 C ATOM 680 O LEU A 41 -6.162 7.120 -3.484 1.00 0.00 O ATOM 681 CB LEU A 41 -3.976 4.741 -2.612 1.00 0.00 C ATOM 682 CG LEU A 41 -2.618 4.709 -1.909 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.732 3.628 -2.510 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.939 6.067 -1.998 1.00 0.00 C ATOM 0 H LEU A 41 -5.325 3.996 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.575 6.552 -1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.362 3.723 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.824 5.073 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.780 4.475 -0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.770 3.620 -1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.213 2.657 -2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.577 3.832 -3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.974 6.025 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.789 6.331 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.567 6.820 -1.521 1.00 0.00 H new ATOM 696 N GLU A 42 -6.956 5.020 -3.330 1.00 0.00 N ATOM 697 CA GLU A 42 -8.022 5.235 -4.301 1.00 0.00 C ATOM 698 C GLU A 42 -9.055 6.223 -3.766 1.00 0.00 C ATOM 699 O GLU A 42 -9.493 7.125 -4.479 1.00 0.00 O ATOM 700 CB GLU A 42 -8.701 3.909 -4.649 1.00 0.00 C ATOM 701 CG GLU A 42 -9.445 3.282 -3.483 1.00 0.00 C ATOM 702 CD GLU A 42 -9.766 1.818 -3.714 1.00 0.00 C ATOM 703 OE1 GLU A 42 -8.920 1.112 -4.303 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.862 1.378 -3.308 1.00 0.00 O ATOM 0 H GLU A 42 -6.925 4.078 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.577 5.654 -5.203 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.400 4.073 -5.469 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.947 3.208 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.844 3.380 -2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.371 3.830 -3.311 1.00 0.00 H new ATOM 711 N GLU A 43 -9.439 6.044 -2.506 1.00 0.00 N ATOM 712 CA GLU A 43 -10.421 6.919 -1.876 1.00 0.00 C ATOM 713 C GLU A 43 -10.050 8.385 -2.075 1.00 0.00 C ATOM 714 O GLU A 43 -10.850 9.177 -2.576 1.00 0.00 O ATOM 715 CB GLU A 43 -10.530 6.607 -0.382 1.00 0.00 C ATOM 716 CG GLU A 43 -11.545 7.471 0.347 1.00 0.00 C ATOM 717 CD GLU A 43 -11.559 7.218 1.842 1.00 0.00 C ATOM 718 OE1 GLU A 43 -11.722 6.047 2.244 1.00 0.00 O ATOM 719 OE2 GLU A 43 -11.407 8.191 2.610 1.00 0.00 O ATOM 0 H GLU A 43 -9.086 5.302 -1.902 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.387 6.739 -2.349 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -10.801 5.559 -0.257 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.552 6.741 0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.322 8.522 0.162 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.538 7.280 -0.059 1.00 0.00 H new