USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 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 19 ASN : amide:sc= 1.34 K(o=2.1,f=-0.51) USER MOD Set 1.2: A 23 SER OG : rot 160:sc= 0.808 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.15) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -82:sc= 0.677 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.128) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 43 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -10.701 -7.767 6.262 1.00 0.00 N ATOM 47 CA LEU A 4 -9.522 -7.104 5.692 1.00 0.00 C ATOM 48 C LEU A 4 -9.983 -5.992 4.747 1.00 0.00 C ATOM 49 O LEU A 4 -10.300 -6.223 3.580 1.00 0.00 O ATOM 50 CB LEU A 4 -8.680 -8.163 4.969 1.00 0.00 C ATOM 51 CG LEU A 4 -7.365 -7.614 4.399 1.00 0.00 C ATOM 52 CD1 LEU A 4 -6.430 -7.123 5.507 1.00 0.00 C ATOM 53 CD2 LEU A 4 -6.666 -8.718 3.608 1.00 0.00 C ATOM 0 HA LEU A 4 -8.908 -6.645 6.466 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.456 -8.973 5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.268 -8.591 4.157 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.601 -6.767 3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.510 -6.742 5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.919 -6.328 6.070 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.195 -7.950 6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.730 -8.336 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.457 -9.561 4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.311 -9.046 2.793 1.00 0.00 H new ATOM 65 N TYR A 5 -10.031 -4.772 5.267 1.00 0.00 N ATOM 66 CA TYR A 5 -10.547 -3.648 4.477 1.00 0.00 C ATOM 67 C TYR A 5 -9.454 -2.585 4.342 1.00 0.00 C ATOM 68 O TYR A 5 -9.173 -1.862 5.297 1.00 0.00 O ATOM 69 CB TYR A 5 -11.767 -3.043 5.189 1.00 0.00 C ATOM 70 CG TYR A 5 -12.982 -3.955 5.196 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.776 -4.046 4.098 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.304 -4.647 6.317 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.883 -4.827 4.123 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.410 -5.428 6.340 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.201 -5.516 5.245 1.00 0.00 C ATOM 76 OH TYR A 5 -16.328 -6.294 5.276 1.00 0.00 O ATOM 0 H TYR A 5 -9.728 -4.532 6.211 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.841 -3.997 3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.496 -2.805 6.218 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -12.031 -2.103 4.704 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.525 -3.495 3.204 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -12.677 -4.575 7.193 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.512 -4.900 3.248 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -14.661 -5.981 7.233 1.00 0.00 H new ATOM 0 HH TYR A 5 -16.407 -6.720 6.155 1.00 0.00 H new ATOM 86 N CYS A 6 -8.873 -2.491 3.143 1.00 0.00 N ATOM 87 CA CYS A 6 -7.788 -1.530 2.849 1.00 0.00 C ATOM 88 C CYS A 6 -7.537 -0.420 3.880 1.00 0.00 C ATOM 89 O CYS A 6 -8.333 0.508 4.032 1.00 0.00 O ATOM 90 CB CYS A 6 -8.107 -0.851 1.512 1.00 0.00 C ATOM 91 SG CYS A 6 -7.529 -1.847 0.131 1.00 0.00 S ATOM 0 H CYS A 6 -9.135 -3.073 2.347 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.880 -2.132 2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.182 -0.694 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.638 0.132 1.478 1.00 0.00 H new ATOM 96 N GLN A 7 -6.400 -0.494 4.559 1.00 0.00 N ATOM 97 CA GLN A 7 -6.001 0.607 5.446 1.00 0.00 C ATOM 98 C GLN A 7 -4.502 0.853 5.251 1.00 0.00 C ATOM 99 O GLN A 7 -3.666 0.452 6.062 1.00 0.00 O ATOM 100 CB GLN A 7 -6.364 0.245 6.894 1.00 0.00 C ATOM 101 CG GLN A 7 -6.144 1.405 7.874 1.00 0.00 C ATOM 102 CD GLN A 7 -7.087 2.575 7.609 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.265 2.547 7.959 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.580 3.624 6.989 1.00 0.00 N ATOM 0 H GLN A 7 -5.749 -1.278 4.521 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.529 1.531 5.209 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.408 -0.065 6.935 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.766 -0.609 7.210 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.289 1.048 8.894 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.112 1.749 7.800 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.600 3.625 6.708 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.169 4.433 6.791 1.00 0.00 H new ATOM 113 N ALA A 8 -4.163 1.504 4.144 1.00 0.00 N ATOM 114 CA ALA A 8 -2.749 1.704 3.804 1.00 0.00 C ATOM 115 C ALA A 8 -2.285 3.121 4.166 1.00 0.00 C ATOM 116 O ALA A 8 -2.969 3.868 4.867 1.00 0.00 O ATOM 117 CB ALA A 8 -2.600 1.429 2.306 1.00 0.00 C ATOM 0 H ALA A 8 -4.827 1.897 3.476 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.118 1.024 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.559 1.567 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.904 0.404 2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.230 2.119 1.745 1.00 0.00 H new ATOM 123 N ILE A 9 -1.101 3.495 3.688 1.00 0.00 N ATOM 124 CA ILE A 9 -0.557 4.825 3.998 1.00 0.00 C ATOM 125 C ILE A 9 -1.305 5.876 3.167 1.00 0.00 C ATOM 126 O ILE A 9 -1.053 6.060 1.975 1.00 0.00 O ATOM 127 CB ILE A 9 0.958 4.849 3.714 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.698 3.796 4.556 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.538 6.240 4.005 1.00 0.00 C ATOM 130 CD1 ILE A 9 3.170 3.658 4.161 1.00 0.00 C ATOM 0 H ILE A 9 -0.507 2.914 3.097 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.698 5.055 5.054 1.00 0.00 H new ATOM 0 HB ILE A 9 1.100 4.613 2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.632 4.066 5.610 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.203 2.832 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.608 6.238 3.799 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.048 6.979 3.371 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.370 6.492 5.052 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.645 2.902 4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.240 3.360 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.675 4.614 4.300 1.00 0.00 H new ATOM 142 N GLY A 10 -2.239 6.565 3.810 1.00 0.00 N ATOM 143 CA GLY A 10 -3.036 7.577 3.103 1.00 0.00 C ATOM 144 C GLY A 10 -4.334 7.017 2.519 1.00 0.00 C ATOM 145 O GLY A 10 -4.710 7.347 1.394 1.00 0.00 O ATOM 0 H GLY A 10 -2.465 6.451 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.274 8.389 3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.438 8.005 2.299 1.00 0.00 H new ATOM 149 N CYS A 11 -5.009 6.148 3.265 1.00 0.00 N ATOM 150 CA CYS A 11 -6.369 5.745 2.881 1.00 0.00 C ATOM 151 C CYS A 11 -7.341 6.188 3.989 1.00 0.00 C ATOM 152 O CYS A 11 -6.953 6.216 5.159 1.00 0.00 O ATOM 153 CB CYS A 11 -6.377 4.230 2.652 1.00 0.00 C ATOM 154 SG CYS A 11 -7.908 3.717 1.859 1.00 0.00 S ATOM 0 H CYS A 11 -4.654 5.716 4.118 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.691 6.220 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.527 3.946 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.263 3.712 3.604 1.00 0.00 H new ATOM 159 N PRO A 12 -8.602 6.529 3.694 1.00 0.00 N ATOM 160 CA PRO A 12 -9.550 6.979 4.724 1.00 0.00 C ATOM 161 C PRO A 12 -9.739 6.003 5.893 1.00 0.00 C ATOM 162 O PRO A 12 -9.271 4.864 5.873 1.00 0.00 O ATOM 163 CB PRO A 12 -10.843 7.129 3.914 1.00 0.00 C ATOM 164 CG PRO A 12 -10.379 7.451 2.496 1.00 0.00 C ATOM 165 CD PRO A 12 -9.105 6.627 2.322 1.00 0.00 C ATOM 0 HA PRO A 12 -9.205 7.884 5.225 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.434 6.213 3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.471 7.924 4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.134 7.178 1.758 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.184 8.516 2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.311 5.646 1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.391 7.119 1.662 1.00 0.00 H new ATOM 173 N THR A 13 -10.440 6.459 6.925 1.00 0.00 N ATOM 174 CA THR A 13 -10.665 5.608 8.104 1.00 0.00 C ATOM 175 C THR A 13 -11.538 4.390 7.762 1.00 0.00 C ATOM 176 O THR A 13 -12.225 4.354 6.741 1.00 0.00 O ATOM 177 CB THR A 13 -11.270 6.462 9.232 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.309 5.704 10.433 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.687 6.953 8.919 1.00 0.00 C ATOM 0 H THR A 13 -10.856 7.389 6.978 1.00 0.00 H new ATOM 0 HA THR A 13 -9.712 5.206 8.447 1.00 0.00 H new ATOM 0 HB THR A 13 -10.631 7.339 9.337 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.693 6.249 11.151 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.058 7.549 9.753 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.669 7.563 8.016 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.343 6.096 8.765 1.00 0.00 H new ATOM 187 N LEU A 14 -11.498 3.378 8.621 1.00 0.00 N ATOM 188 CA LEU A 14 -12.201 2.118 8.330 1.00 0.00 C ATOM 189 C LEU A 14 -13.705 2.311 8.087 1.00 0.00 C ATOM 190 O LEU A 14 -14.217 1.956 7.026 1.00 0.00 O ATOM 191 CB LEU A 14 -11.932 1.156 9.498 1.00 0.00 C ATOM 192 CG LEU A 14 -12.617 -0.210 9.351 1.00 0.00 C ATOM 193 CD1 LEU A 14 -12.158 -0.930 8.084 1.00 0.00 C ATOM 194 CD2 LEU A 14 -12.297 -1.079 10.566 1.00 0.00 C ATOM 0 H LEU A 14 -10.999 3.395 9.510 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.820 1.703 7.397 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.857 1.004 9.590 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.268 1.622 10.424 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.692 -0.041 9.282 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.662 -1.894 8.010 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.404 -0.324 7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.080 -1.086 8.125 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.785 -2.048 10.459 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.219 -1.221 10.638 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.659 -0.589 11.470 1.00 0.00 H new ATOM 206 N TYR A 15 -14.420 2.851 9.066 1.00 0.00 N ATOM 207 CA TYR A 15 -15.878 2.992 8.932 1.00 0.00 C ATOM 208 C TYR A 15 -16.234 4.338 8.289 1.00 0.00 C ATOM 209 O TYR A 15 -16.632 5.299 8.948 1.00 0.00 O ATOM 210 CB TYR A 15 -16.567 2.762 10.290 1.00 0.00 C ATOM 211 CG TYR A 15 -15.910 3.467 11.468 1.00 0.00 C ATOM 212 CD1 TYR A 15 -14.906 2.846 12.139 1.00 0.00 C ATOM 213 CD2 TYR A 15 -16.316 4.701 11.858 1.00 0.00 C ATOM 214 CE1 TYR A 15 -14.297 3.464 13.179 1.00 0.00 C ATOM 215 CE2 TYR A 15 -15.706 5.319 12.898 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.696 4.702 13.558 1.00 0.00 C ATOM 217 OH TYR A 15 -14.078 5.328 14.608 1.00 0.00 O ATOM 0 H TYR A 15 -14.033 3.194 9.945 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.257 2.223 8.259 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -17.602 3.095 10.217 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.590 1.691 10.493 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -14.592 1.856 11.842 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -17.126 5.191 11.339 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.494 2.970 13.706 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -16.025 6.305 13.202 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.484 6.209 14.748 1.00 0.00 H new ATOM 227 N SER A 16 -16.112 4.388 6.968 1.00 0.00 N ATOM 228 CA SER A 16 -16.510 5.591 6.225 1.00 0.00 C ATOM 229 C SER A 16 -16.935 5.194 4.808 1.00 0.00 C ATOM 230 O SER A 16 -16.508 4.172 4.269 1.00 0.00 O ATOM 231 CB SER A 16 -15.354 6.598 6.188 1.00 0.00 C ATOM 232 OG SER A 16 -14.214 6.032 5.556 1.00 0.00 O ATOM 0 H SER A 16 -15.748 3.628 6.392 1.00 0.00 H new ATOM 0 HA SER A 16 -17.353 6.067 6.725 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.664 7.496 5.653 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.099 6.904 7.203 1.00 0.00 H new ATOM 0 HG SER A 16 -13.717 5.489 6.203 1.00 0.00 H new ATOM 238 N GLU A 17 -17.781 6.012 4.191 1.00 0.00 N ATOM 239 CA GLU A 17 -18.316 5.668 2.862 1.00 0.00 C ATOM 240 C GLU A 17 -17.229 5.499 1.787 1.00 0.00 C ATOM 241 O GLU A 17 -17.320 4.600 0.950 1.00 0.00 O ATOM 242 CB GLU A 17 -19.334 6.745 2.459 1.00 0.00 C ATOM 243 CG GLU A 17 -20.046 6.446 1.133 1.00 0.00 C ATOM 244 CD GLU A 17 -20.861 5.159 1.183 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.033 5.113 1.552 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.133 4.074 0.769 1.00 0.00 O ATOM 0 H GLU A 17 -18.110 6.899 4.572 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.797 4.693 2.932 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -20.079 6.844 3.249 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.824 7.705 2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.703 7.278 0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.306 6.373 0.336 1.00 0.00 H new ATOM 254 N ALA A 18 -16.203 6.344 1.797 1.00 0.00 N ATOM 255 CA ALA A 18 -15.115 6.198 0.818 1.00 0.00 C ATOM 256 C ALA A 18 -14.306 4.907 1.018 1.00 0.00 C ATOM 257 O ALA A 18 -13.951 4.236 0.049 1.00 0.00 O ATOM 258 CB ALA A 18 -14.202 7.421 0.921 1.00 0.00 C ATOM 0 H ALA A 18 -16.096 7.120 2.451 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.557 6.130 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.389 7.329 0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.776 8.323 0.707 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.790 7.484 1.928 1.00 0.00 H new ATOM 264 N ASN A 19 -14.011 4.550 2.266 1.00 0.00 N ATOM 265 CA ASN A 19 -13.221 3.338 2.527 1.00 0.00 C ATOM 266 C ASN A 19 -13.959 2.053 2.127 1.00 0.00 C ATOM 267 O ASN A 19 -13.382 1.204 1.451 1.00 0.00 O ATOM 268 CB ASN A 19 -12.828 3.309 4.009 1.00 0.00 C ATOM 269 CG ASN A 19 -11.858 2.176 4.334 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.247 1.024 4.520 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.578 2.486 4.404 1.00 0.00 N ATOM 0 H ASN A 19 -14.297 5.066 3.098 1.00 0.00 H new ATOM 0 HA ASN A 19 -12.326 3.375 1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.373 4.262 4.280 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.726 3.200 4.618 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.889 1.764 4.616 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.277 3.448 4.246 1.00 0.00 H new ATOM 278 N LEU A 20 -15.215 1.879 2.529 1.00 0.00 N ATOM 279 CA LEU A 20 -15.927 0.631 2.200 1.00 0.00 C ATOM 280 C LEU A 20 -16.062 0.393 0.687 1.00 0.00 C ATOM 281 O LEU A 20 -16.023 -0.751 0.235 1.00 0.00 O ATOM 282 CB LEU A 20 -17.310 0.610 2.870 1.00 0.00 C ATOM 283 CG LEU A 20 -17.272 0.098 4.318 1.00 0.00 C ATOM 284 CD1 LEU A 20 -16.518 1.040 5.257 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.698 -0.077 4.841 1.00 0.00 C ATOM 0 H LEU A 20 -15.754 2.558 3.067 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.320 -0.185 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.728 1.617 2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.980 -0.020 2.286 1.00 0.00 H new ATOM 0 HG LEU A 20 -16.742 -0.855 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.523 0.628 6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -15.489 1.148 4.914 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.004 2.016 5.261 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -18.667 -0.440 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.217 0.881 4.811 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.228 -0.797 4.218 1.00 0.00 H new ATOM 297 N ALA A 21 -16.194 1.449 -0.110 1.00 0.00 N ATOM 298 CA ALA A 21 -16.225 1.273 -1.569 1.00 0.00 C ATOM 299 C ALA A 21 -14.886 0.759 -2.123 1.00 0.00 C ATOM 300 O ALA A 21 -14.851 -0.215 -2.875 1.00 0.00 O ATOM 301 CB ALA A 21 -16.602 2.610 -2.211 1.00 0.00 C ATOM 0 H ALA A 21 -16.280 2.413 0.212 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.968 0.514 -1.814 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.630 2.498 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.583 2.922 -1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.862 3.364 -1.943 1.00 0.00 H new ATOM 307 N VAL A 22 -13.780 1.402 -1.758 1.00 0.00 N ATOM 308 CA VAL A 22 -12.466 0.969 -2.265 1.00 0.00 C ATOM 309 C VAL A 22 -11.962 -0.330 -1.610 1.00 0.00 C ATOM 310 O VAL A 22 -11.286 -1.137 -2.249 1.00 0.00 O ATOM 311 CB VAL A 22 -11.463 2.129 -2.115 1.00 0.00 C ATOM 312 CG1 VAL A 22 -11.113 2.442 -0.657 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.174 1.833 -2.885 1.00 0.00 C ATOM 0 H VAL A 22 -13.757 2.205 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.571 0.722 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.959 3.006 -2.530 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.403 3.268 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.018 2.719 -0.117 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.669 1.562 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.480 2.665 -2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.719 0.922 -2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.404 1.701 -3.942 1.00 0.00 H new ATOM 323 N SER A 23 -12.276 -0.537 -0.336 1.00 0.00 N ATOM 324 CA SER A 23 -11.775 -1.718 0.380 1.00 0.00 C ATOM 325 C SER A 23 -12.406 -3.025 -0.111 1.00 0.00 C ATOM 326 O SER A 23 -11.716 -4.035 -0.237 1.00 0.00 O ATOM 327 CB SER A 23 -12.036 -1.534 1.877 1.00 0.00 C ATOM 328 OG SER A 23 -11.351 -0.386 2.360 1.00 0.00 O ATOM 0 H SER A 23 -12.865 0.083 0.220 1.00 0.00 H new ATOM 0 HA SER A 23 -10.706 -1.800 0.183 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.106 -1.430 2.056 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.706 -2.419 2.422 1.00 0.00 H new ATOM 0 HG SER A 23 -11.762 -0.089 3.199 1.00 0.00 H new ATOM 334 N LYS A 24 -13.704 -3.022 -0.403 1.00 0.00 N ATOM 335 CA LYS A 24 -14.343 -4.229 -0.953 1.00 0.00 C ATOM 336 C LYS A 24 -13.825 -4.592 -2.355 1.00 0.00 C ATOM 337 O LYS A 24 -13.791 -5.768 -2.717 1.00 0.00 O ATOM 338 CB LYS A 24 -15.863 -4.032 -0.990 1.00 0.00 C ATOM 339 CG LYS A 24 -16.467 -3.959 0.418 1.00 0.00 C ATOM 340 CD LYS A 24 -17.973 -3.684 0.392 1.00 0.00 C ATOM 341 CE LYS A 24 -18.766 -4.842 -0.215 1.00 0.00 C ATOM 342 NZ LYS A 24 -20.206 -4.543 -0.164 1.00 0.00 N ATOM 0 H LYS A 24 -14.326 -2.224 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.085 -5.060 -0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.097 -3.116 -1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.322 -4.854 -1.539 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.281 -4.898 0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.967 -3.174 0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.324 -3.500 1.407 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.164 -2.777 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.456 -5.005 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.557 -5.763 0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.740 -5.334 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.498 -4.409 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.400 -3.675 -0.703 1.00 0.00 H new ATOM 353 N GLU A 25 -13.408 -3.605 -3.146 1.00 0.00 N ATOM 354 CA GLU A 25 -12.836 -3.900 -4.469 1.00 0.00 C ATOM 355 C GLU A 25 -11.534 -4.711 -4.365 1.00 0.00 C ATOM 356 O GLU A 25 -11.369 -5.715 -5.060 1.00 0.00 O ATOM 357 CB GLU A 25 -12.617 -2.570 -5.207 1.00 0.00 C ATOM 358 CG GLU A 25 -12.165 -2.751 -6.661 1.00 0.00 C ATOM 359 CD GLU A 25 -13.226 -3.431 -7.517 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.218 -4.631 -7.782 1.00 0.00 O ATOM 361 OE2 GLU A 25 -14.179 -2.548 -7.951 1.00 0.00 O ATOM 0 H GLU A 25 -13.451 -2.614 -2.907 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.531 -4.523 -5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.544 -1.996 -5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.870 -1.984 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.926 -1.777 -7.089 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.250 -3.342 -6.683 1.00 0.00 H new ATOM 369 N CYS A 26 -10.612 -4.306 -3.494 1.00 0.00 N ATOM 370 CA CYS A 26 -9.406 -5.118 -3.270 1.00 0.00 C ATOM 371 C CYS A 26 -9.751 -6.427 -2.544 1.00 0.00 C ATOM 372 O CYS A 26 -9.539 -7.506 -3.096 1.00 0.00 O ATOM 373 CB CYS A 26 -8.376 -4.303 -2.481 1.00 0.00 C ATOM 374 SG CYS A 26 -7.726 -2.960 -3.491 1.00 0.00 S ATOM 0 H CYS A 26 -10.667 -3.448 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.976 -5.386 -4.235 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.837 -3.898 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.561 -4.951 -2.159 1.00 0.00 H new ATOM 379 N ARG A 27 -10.317 -6.324 -1.339 1.00 0.00 N ATOM 380 CA ARG A 27 -10.506 -7.499 -0.462 1.00 0.00 C ATOM 381 C ARG A 27 -10.836 -8.839 -1.145 1.00 0.00 C ATOM 382 O ARG A 27 -10.244 -9.868 -0.817 1.00 0.00 O ATOM 383 CB ARG A 27 -11.643 -7.152 0.512 1.00 0.00 C ATOM 384 CG ARG A 27 -11.799 -8.200 1.621 1.00 0.00 C ATOM 385 CD ARG A 27 -12.972 -7.863 2.540 1.00 0.00 C ATOM 386 NE ARG A 27 -13.051 -8.863 3.614 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.219 -9.255 4.115 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.366 -8.774 3.671 1.00 0.00 N ATOM 389 NH2 ARG A 27 -14.233 -10.148 5.083 1.00 0.00 N ATOM 0 H ARG A 27 -10.654 -5.446 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.539 -7.675 0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.450 -6.178 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.579 -7.069 -0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.953 -9.183 1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.880 -8.255 2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.842 -6.867 2.964 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.902 -7.849 1.971 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.190 -9.266 3.984 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.373 -8.081 2.922 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.245 -9.095 4.077 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.356 -10.529 5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.121 -10.459 5.478 1.00 0.00 H new ATOM 402 N ASP A 28 -11.814 -8.845 -2.047 1.00 0.00 N ATOM 403 CA ASP A 28 -12.333 -10.112 -2.585 1.00 0.00 C ATOM 404 C ASP A 28 -11.264 -10.974 -3.276 1.00 0.00 C ATOM 405 O ASP A 28 -11.087 -12.141 -2.924 1.00 0.00 O ATOM 406 CB ASP A 28 -13.492 -9.777 -3.534 1.00 0.00 C ATOM 407 CG ASP A 28 -14.235 -11.022 -4.003 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.030 -11.565 -5.087 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.149 -11.453 -3.078 1.00 0.00 O ATOM 0 H ASP A 28 -12.260 -8.007 -2.419 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.680 -10.726 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.190 -9.109 -3.030 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.106 -9.240 -4.400 1.00 0.00 H new ATOM 415 N GLN A 29 -10.565 -10.430 -4.267 1.00 0.00 N ATOM 416 CA GLN A 29 -9.601 -11.245 -5.017 1.00 0.00 C ATOM 417 C GLN A 29 -8.220 -11.171 -4.357 1.00 0.00 C ATOM 418 O GLN A 29 -7.401 -10.308 -4.676 1.00 0.00 O ATOM 419 CB GLN A 29 -9.570 -10.734 -6.464 1.00 0.00 C ATOM 420 CG GLN A 29 -8.708 -11.619 -7.371 1.00 0.00 C ATOM 421 CD GLN A 29 -8.705 -11.107 -8.805 1.00 0.00 C ATOM 422 OE1 GLN A 29 -9.551 -11.466 -9.622 1.00 0.00 O ATOM 423 NE2 GLN A 29 -7.749 -10.258 -9.134 1.00 0.00 N ATOM 0 H GLN A 29 -10.639 -9.458 -4.567 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.898 -12.294 -5.016 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.586 -10.696 -6.856 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.184 -9.715 -6.480 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.687 -11.647 -6.991 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.085 -12.642 -7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.058 -9.974 -8.440 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.702 -9.886 -10.083 1.00 0.00 H new ATOM 432 N GLY A 30 -7.956 -12.087 -3.432 1.00 0.00 N ATOM 433 CA GLY A 30 -6.661 -12.077 -2.735 1.00 0.00 C ATOM 434 C GLY A 30 -6.761 -12.456 -1.255 1.00 0.00 C ATOM 435 O GLY A 30 -5.863 -13.115 -0.736 1.00 0.00 O ATOM 0 H GLY A 30 -8.596 -12.829 -3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.983 -12.770 -3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.220 -11.084 -2.819 1.00 0.00 H new ATOM 439 N LYS A 31 -7.857 -12.059 -0.604 1.00 0.00 N ATOM 440 CA LYS A 31 -7.997 -12.139 0.866 1.00 0.00 C ATOM 441 C LYS A 31 -6.990 -13.009 1.639 1.00 0.00 C ATOM 442 O LYS A 31 -7.144 -14.226 1.758 1.00 0.00 O ATOM 443 CB LYS A 31 -9.420 -12.664 1.112 1.00 0.00 C ATOM 444 CG LYS A 31 -9.835 -12.594 2.586 1.00 0.00 C ATOM 445 CD LYS A 31 -11.268 -13.102 2.766 1.00 0.00 C ATOM 446 CE LYS A 31 -11.709 -13.080 4.231 1.00 0.00 C ATOM 447 NZ LYS A 31 -10.937 -14.048 5.027 1.00 0.00 N ATOM 0 H LYS A 31 -8.676 -11.672 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.790 -11.142 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.124 -12.085 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.485 -13.697 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.153 -13.192 3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.760 -11.567 2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.947 -12.487 2.175 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.342 -14.119 2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.576 -12.078 4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.772 -13.313 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.373 -14.151 5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.932 -14.969 4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.960 -13.708 5.134 1.00 0.00 H new ATOM 458 N LEU A 32 -5.973 -12.364 2.201 1.00 0.00 N ATOM 459 CA LEU A 32 -5.031 -13.071 3.084 1.00 0.00 C ATOM 460 C LEU A 32 -4.623 -12.132 4.226 1.00 0.00 C ATOM 461 O LEU A 32 -5.003 -12.341 5.379 1.00 0.00 O ATOM 462 CB LEU A 32 -3.791 -13.559 2.312 1.00 0.00 C ATOM 463 CG LEU A 32 -4.039 -14.790 1.430 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.805 -15.051 0.565 1.00 0.00 C ATOM 465 CD2 LEU A 32 -4.330 -16.033 2.276 1.00 0.00 C ATOM 0 H LEU A 32 -5.775 -11.372 2.069 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.522 -13.955 3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.425 -12.746 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.001 -13.792 3.026 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.908 -14.589 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.979 -15.925 -0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.613 -14.183 -0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.942 -15.231 1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.501 -16.887 1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.479 -16.239 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.217 -15.859 2.885 1.00 0.00 H new ATOM 477 N GLY A 33 -3.843 -11.101 3.922 1.00 0.00 N ATOM 478 CA GLY A 33 -3.378 -10.193 4.976 1.00 0.00 C ATOM 479 C GLY A 33 -2.360 -9.214 4.401 1.00 0.00 C ATOM 480 O GLY A 33 -2.693 -8.082 4.047 1.00 0.00 O ATOM 0 H GLY A 33 -3.523 -10.872 2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.222 -9.648 5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.929 -10.764 5.789 1.00 0.00 H new ATOM 484 N ASP A 34 -1.117 -9.665 4.274 1.00 0.00 N ATOM 485 CA ASP A 34 -0.110 -8.863 3.565 1.00 0.00 C ATOM 486 C ASP A 34 -0.206 -9.204 2.076 1.00 0.00 C ATOM 487 O ASP A 34 0.508 -10.061 1.553 1.00 0.00 O ATOM 488 CB ASP A 34 1.290 -9.167 4.114 1.00 0.00 C ATOM 489 CG ASP A 34 1.452 -8.709 5.558 1.00 0.00 C ATOM 490 OD1 ASP A 34 1.542 -7.528 5.888 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.485 -9.765 6.431 1.00 0.00 O ATOM 0 H ASP A 34 -0.782 -10.556 4.639 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.291 -7.798 3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.479 -10.239 4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.037 -8.675 3.492 1.00 0.00 H new ATOM 497 N ASP A 35 -1.144 -8.551 1.403 1.00 0.00 N ATOM 498 CA ASP A 35 -1.455 -8.914 0.013 1.00 0.00 C ATOM 499 C ASP A 35 -2.133 -7.760 -0.740 1.00 0.00 C ATOM 500 O ASP A 35 -2.069 -7.706 -1.968 1.00 0.00 O ATOM 501 CB ASP A 35 -2.365 -10.152 0.025 1.00 0.00 C ATOM 502 CG ASP A 35 -2.634 -10.703 -1.370 1.00 0.00 C ATOM 503 OD1 ASP A 35 -3.696 -10.545 -1.968 1.00 0.00 O ATOM 504 OD2 ASP A 35 -1.558 -11.389 -1.866 1.00 0.00 O ATOM 0 H ASP A 35 -1.697 -7.782 1.781 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.525 -9.132 -0.511 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.905 -10.929 0.635 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.313 -9.895 0.498 1.00 0.00 H new ATOM 510 N PHE A 36 -2.870 -6.900 -0.039 1.00 0.00 N ATOM 511 CA PHE A 36 -3.347 -5.669 -0.687 1.00 0.00 C ATOM 512 C PHE A 36 -2.471 -4.467 -0.323 1.00 0.00 C ATOM 513 O PHE A 36 -2.963 -3.411 0.075 1.00 0.00 O ATOM 514 CB PHE A 36 -4.831 -5.431 -0.383 1.00 0.00 C ATOM 515 CG PHE A 36 -5.691 -6.611 -0.797 1.00 0.00 C ATOM 516 CD1 PHE A 36 -5.771 -6.974 -2.102 1.00 0.00 C ATOM 517 CD2 PHE A 36 -6.357 -7.325 0.144 1.00 0.00 C ATOM 518 CE1 PHE A 36 -6.514 -8.045 -2.463 1.00 0.00 C ATOM 519 CE2 PHE A 36 -7.097 -8.399 -0.218 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.176 -8.758 -1.521 1.00 0.00 C ATOM 0 H PHE A 36 -3.144 -7.019 0.936 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.259 -5.796 -1.766 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.958 -5.246 0.684 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.169 -4.535 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.241 -6.407 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.297 -7.037 1.183 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.579 -8.332 -3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.624 -8.969 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.768 -9.614 -1.810 1.00 0.00 H new ATOM 530 N HIS A 37 -1.164 -4.599 -0.517 1.00 0.00 N ATOM 531 CA HIS A 37 -0.275 -3.444 -0.341 1.00 0.00 C ATOM 532 C HIS A 37 -0.321 -2.550 -1.589 1.00 0.00 C ATOM 533 O HIS A 37 -0.520 -1.338 -1.493 1.00 0.00 O ATOM 534 CB HIS A 37 1.138 -3.959 -0.035 1.00 0.00 C ATOM 535 CG HIS A 37 2.084 -2.840 0.352 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.935 -2.058 1.490 1.00 0.00 N ATOM 537 CD2 HIS A 37 3.227 -2.470 -0.371 1.00 0.00 C ATOM 538 CE1 HIS A 37 3.040 -1.259 1.337 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.873 -1.428 0.262 1.00 0.00 N ATOM 0 H HIS A 37 -0.701 -5.466 -0.789 1.00 0.00 H new ATOM 0 HA HIS A 37 -0.601 -2.827 0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 37 1.090 -4.688 0.774 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.531 -4.478 -0.909 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.554 -2.933 -1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.254 -0.493 2.068 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.724 -0.928 0.004 1.00 0.00 H new ATOM 547 N ARG A 38 -0.163 -3.145 -2.769 1.00 0.00 N ATOM 548 CA ARG A 38 -0.261 -2.369 -4.014 1.00 0.00 C ATOM 549 C ARG A 38 -1.714 -2.025 -4.375 1.00 0.00 C ATOM 550 O ARG A 38 -1.988 -0.922 -4.846 1.00 0.00 O ATOM 551 CB ARG A 38 0.390 -3.151 -5.161 1.00 0.00 C ATOM 552 CG ARG A 38 1.898 -3.340 -4.956 1.00 0.00 C ATOM 553 CD ARG A 38 2.542 -4.108 -6.114 1.00 0.00 C ATOM 554 NE ARG A 38 2.483 -3.323 -7.354 1.00 0.00 N ATOM 555 CZ ARG A 38 2.981 -3.804 -8.489 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.545 -4.998 -8.549 1.00 0.00 N ATOM 557 NH2 ARG A 38 2.910 -3.072 -9.581 1.00 0.00 N ATOM 0 H ARG A 38 0.029 -4.139 -2.895 1.00 0.00 H new ATOM 0 HA ARG A 38 0.265 -1.427 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.087 -4.127 -5.249 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.217 -2.626 -6.100 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.376 -2.365 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.073 -3.876 -4.023 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.580 -4.338 -5.872 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.030 -5.060 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 38 2.055 -2.397 -7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.606 -5.576 -7.711 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.919 -5.342 -9.434 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.477 -2.149 -9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 38 3.288 -3.428 -10.459 1.00 0.00 H new ATOM 570 N CYS A 39 -2.653 -2.948 -4.170 1.00 0.00 N ATOM 571 CA CYS A 39 -4.057 -2.676 -4.521 1.00 0.00 C ATOM 572 C CYS A 39 -4.654 -1.504 -3.731 1.00 0.00 C ATOM 573 O CYS A 39 -5.342 -0.653 -4.295 1.00 0.00 O ATOM 574 CB CYS A 39 -4.881 -3.945 -4.291 1.00 0.00 C ATOM 575 SG CYS A 39 -6.557 -3.731 -4.920 1.00 0.00 S ATOM 0 H CYS A 39 -2.480 -3.871 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.087 -2.385 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.405 -4.790 -4.788 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.912 -4.178 -3.227 1.00 0.00 H new ATOM 580 N CYS A 40 -4.393 -1.445 -2.428 1.00 0.00 N ATOM 581 CA CYS A 40 -4.903 -0.329 -1.623 1.00 0.00 C ATOM 582 C CYS A 40 -4.232 1.005 -1.983 1.00 0.00 C ATOM 583 O CYS A 40 -4.908 2.015 -2.174 1.00 0.00 O ATOM 584 CB CYS A 40 -4.676 -0.641 -0.144 1.00 0.00 C ATOM 585 SG CYS A 40 -5.563 -2.131 0.350 1.00 0.00 S ATOM 0 H CYS A 40 -3.846 -2.135 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.967 -0.219 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.610 -0.770 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.007 0.201 0.463 1.00 0.00 H new ATOM 590 N GLU A 41 -2.904 1.030 -2.063 1.00 0.00 N ATOM 591 CA GLU A 41 -2.199 2.297 -2.320 1.00 0.00 C ATOM 592 C GLU A 41 -2.405 2.822 -3.747 1.00 0.00 C ATOM 593 O GLU A 41 -2.586 4.022 -3.949 1.00 0.00 O ATOM 594 CB GLU A 41 -0.700 2.108 -2.059 1.00 0.00 C ATOM 595 CG GLU A 41 -0.396 1.800 -0.589 1.00 0.00 C ATOM 596 CD GLU A 41 1.093 1.582 -0.371 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.823 2.393 0.196 1.00 0.00 O ATOM 598 OE2 GLU A 41 1.513 0.382 -0.881 1.00 0.00 O ATOM 0 H GLU A 41 -2.301 0.214 -1.958 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.621 3.039 -1.643 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.325 1.296 -2.682 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.166 3.011 -2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.742 2.623 0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.946 0.911 -0.279 1.00 0.00 H new ATOM 606 N GLU A 42 -2.368 1.944 -4.746 1.00 0.00 N ATOM 607 CA GLU A 42 -2.518 2.397 -6.138 1.00 0.00 C ATOM 608 C GLU A 42 -3.940 2.882 -6.473 1.00 0.00 C ATOM 609 O GLU A 42 -4.130 3.617 -7.442 1.00 0.00 O ATOM 610 CB GLU A 42 -2.098 1.238 -7.054 1.00 0.00 C ATOM 611 CG GLU A 42 -1.939 1.645 -8.525 1.00 0.00 C ATOM 612 CD GLU A 42 -0.803 2.639 -8.726 1.00 0.00 C ATOM 613 OE1 GLU A 42 -0.979 3.841 -8.920 1.00 0.00 O ATOM 614 OE2 GLU A 42 0.424 2.034 -8.665 1.00 0.00 O ATOM 0 H GLU A 42 -2.239 0.939 -4.630 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.880 3.267 -6.292 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.155 0.826 -6.696 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.840 0.443 -6.984 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.753 0.756 -9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.871 2.083 -8.882 1.00 0.00 H new ATOM 622 N GLN A 43 -4.951 2.414 -5.743 1.00 0.00 N ATOM 623 CA GLN A 43 -6.275 3.041 -5.861 1.00 0.00 C ATOM 624 C GLN A 43 -6.432 4.037 -4.705 1.00 0.00 C ATOM 625 O GLN A 43 -5.937 5.159 -4.806 1.00 0.00 O ATOM 626 CB GLN A 43 -7.384 1.980 -5.954 1.00 0.00 C ATOM 627 CG GLN A 43 -7.287 1.114 -7.216 1.00 0.00 C ATOM 628 CD GLN A 43 -7.544 1.910 -8.491 1.00 0.00 C ATOM 629 OE1 GLN A 43 -8.683 2.211 -8.845 1.00 0.00 O ATOM 630 NE2 GLN A 43 -6.490 2.260 -9.204 1.00 0.00 N ATOM 0 H GLN A 43 -4.891 1.635 -5.087 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.368 3.603 -6.791 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.337 1.337 -5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.355 2.476 -5.935 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.297 0.662 -7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.007 0.298 -7.149 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.554 2.000 -8.892 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.611 2.790 -10.067 1.00 0.00 H new ATOM 639 N CYS A 44 -7.083 3.616 -3.617 1.00 0.00 N ATOM 640 CA CYS A 44 -7.473 4.526 -2.518 1.00 0.00 C ATOM 641 C CYS A 44 -6.727 5.866 -2.412 1.00 0.00 C ATOM 642 O CYS A 44 -7.295 6.925 -2.680 1.00 0.00 O ATOM 643 CB CYS A 44 -7.342 3.743 -1.208 1.00 0.00 C ATOM 644 SG CYS A 44 -8.100 4.690 0.120 1.00 0.00 S ATOM 0 H CYS A 44 -7.356 2.645 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.494 4.838 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.826 2.771 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.292 3.556 -0.985 1.00 0.00 H new