USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 281 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 9 TYR OH : rot 47:sc= 1.21 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.153 K(o=-0.15,f=-0.71) USER MOD Single : A 26 GLN : amide:sc= -0.0342 K(o=-0.034,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc=-0.00723 (180deg=-0.14) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -7.279 2.787 1.727 1.00 0.00 N ATOM 58 CA PRO A 5 -6.184 1.957 1.195 1.00 0.00 C ATOM 59 C PRO A 5 -5.989 0.689 2.033 1.00 0.00 C ATOM 60 O PRO A 5 -5.580 -0.357 1.529 1.00 0.00 O ATOM 61 CB PRO A 5 -4.949 2.859 1.298 1.00 0.00 C ATOM 62 CG PRO A 5 -5.485 4.241 1.441 1.00 0.00 C ATOM 63 CD PRO A 5 -6.800 4.112 2.156 1.00 0.00 C ATOM 0 HA PRO A 5 -6.382 1.619 0.178 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.332 2.586 2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.321 2.770 0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.796 4.869 2.005 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.617 4.710 0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.679 4.167 3.238 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.493 4.904 1.872 1.00 0.00 H new ATOM 71 N ARG A 6 -6.313 0.788 3.313 1.00 0.00 N ATOM 72 CA ARG A 6 -6.250 -0.351 4.220 1.00 0.00 C ATOM 73 C ARG A 6 -7.303 -1.402 3.874 1.00 0.00 C ATOM 74 O ARG A 6 -7.122 -2.588 4.152 1.00 0.00 O ATOM 75 CB ARG A 6 -6.326 0.096 5.685 1.00 0.00 C ATOM 76 CG ARG A 6 -7.511 0.987 6.037 1.00 0.00 C ATOM 77 CD ARG A 6 -7.340 1.578 7.426 1.00 0.00 C ATOM 78 NE ARG A 6 -6.116 2.397 7.500 1.00 0.00 N ATOM 79 CZ ARG A 6 -5.382 2.606 8.604 1.00 0.00 C ATOM 80 NH1 ARG A 6 -5.812 2.196 9.784 1.00 0.00 N ATOM 81 NH2 ARG A 6 -4.230 3.255 8.519 1.00 0.00 N ATOM 0 H ARG A 6 -6.625 1.654 3.752 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.279 -0.829 4.088 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.361 -0.792 6.316 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.407 0.628 5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.601 1.788 5.303 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.434 0.409 5.993 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.207 2.189 7.675 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.292 0.777 8.164 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.800 2.843 6.639 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.709 1.716 9.861 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.247 2.359 10.618 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.902 3.595 7.615 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.671 3.414 9.357 1.00 0.00 H new ATOM 95 N ALA A 7 -8.370 -0.974 3.211 1.00 0.00 N ATOM 96 CA ALA A 7 -9.383 -1.898 2.762 1.00 0.00 C ATOM 97 C ALA A 7 -8.832 -2.664 1.586 1.00 0.00 C ATOM 98 O ALA A 7 -8.946 -3.877 1.525 1.00 0.00 O ATOM 99 CB ALA A 7 -10.671 -1.181 2.394 1.00 0.00 C ATOM 0 H ALA A 7 -8.549 0.003 2.977 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.633 -2.585 3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.410 -1.909 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.053 -0.649 3.265 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.475 -0.470 1.592 1.00 0.00 H new ATOM 105 N GLU A 8 -8.158 -1.937 0.689 1.00 0.00 N ATOM 106 CA GLU A 8 -7.493 -2.523 -0.482 1.00 0.00 C ATOM 107 C GLU A 8 -6.491 -3.583 -0.017 1.00 0.00 C ATOM 108 O GLU A 8 -6.297 -4.622 -0.652 1.00 0.00 O ATOM 109 CB GLU A 8 -6.726 -1.436 -1.240 1.00 0.00 C ATOM 110 CG GLU A 8 -7.564 -0.265 -1.713 1.00 0.00 C ATOM 111 CD GLU A 8 -8.616 -0.666 -2.702 1.00 0.00 C ATOM 112 OE1 GLU A 8 -9.804 -0.437 -2.449 1.00 0.00 O ATOM 113 OE2 GLU A 8 -8.271 -1.227 -3.758 1.00 0.00 O ATOM 0 H GLU A 8 -8.057 -0.924 0.754 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.246 -2.969 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.932 -1.057 -0.596 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.244 -1.890 -2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.041 0.206 -0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.913 0.483 -2.165 1.00 0.00 H new ATOM 120 N TYR A 9 -5.857 -3.292 1.087 1.00 0.00 N ATOM 121 CA TYR A 9 -4.894 -4.167 1.701 1.00 0.00 C ATOM 122 C TYR A 9 -5.555 -5.460 2.204 1.00 0.00 C ATOM 123 O TYR A 9 -5.181 -6.563 1.787 1.00 0.00 O ATOM 124 CB TYR A 9 -4.217 -3.428 2.851 1.00 0.00 C ATOM 125 CG TYR A 9 -3.167 -4.215 3.570 1.00 0.00 C ATOM 126 CD1 TYR A 9 -1.970 -4.525 2.955 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.368 -4.639 4.868 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.999 -5.237 3.611 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.410 -5.353 5.540 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.217 -5.653 4.911 1.00 0.00 C ATOM 131 OH TYR A 9 -0.244 -6.368 5.584 1.00 0.00 O ATOM 0 H TYR A 9 -5.999 -2.420 1.596 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.149 -4.452 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.765 -2.516 2.462 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.979 -3.125 3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.796 -4.201 1.940 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.298 -4.404 5.364 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.069 -5.471 3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.587 -5.679 6.554 1.00 0.00 H new ATOM 0 HH TYR A 9 0.623 -5.926 5.471 1.00 0.00 H new ATOM 141 N GLU A 10 -6.540 -5.313 3.068 1.00 0.00 N ATOM 142 CA GLU A 10 -7.217 -6.450 3.679 1.00 0.00 C ATOM 143 C GLU A 10 -7.991 -7.297 2.668 1.00 0.00 C ATOM 144 O GLU A 10 -7.988 -8.530 2.768 1.00 0.00 O ATOM 145 CB GLU A 10 -8.104 -5.994 4.826 1.00 0.00 C ATOM 146 CG GLU A 10 -7.329 -5.487 6.027 1.00 0.00 C ATOM 147 CD GLU A 10 -6.584 -6.592 6.738 1.00 0.00 C ATOM 148 OE1 GLU A 10 -7.104 -7.126 7.736 1.00 0.00 O ATOM 149 OE2 GLU A 10 -5.463 -6.945 6.336 1.00 0.00 O ATOM 0 H GLU A 10 -6.896 -4.406 3.369 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.442 -7.102 4.083 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.766 -5.204 4.471 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.738 -6.825 5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.621 -4.724 5.704 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.017 -5.008 6.724 1.00 0.00 H new ATOM 156 N VAL A 11 -8.618 -6.651 1.691 1.00 0.00 N ATOM 157 CA VAL A 11 -9.352 -7.363 0.634 1.00 0.00 C ATOM 158 C VAL A 11 -8.395 -8.249 -0.164 1.00 0.00 C ATOM 159 O VAL A 11 -8.686 -9.418 -0.428 1.00 0.00 O ATOM 160 CB VAL A 11 -10.114 -6.385 -0.320 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.720 -7.126 -1.502 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.221 -5.665 0.437 1.00 0.00 C ATOM 0 H VAL A 11 -8.637 -5.635 1.603 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.103 -7.986 1.120 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.390 -5.661 -0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.243 -6.419 -2.146 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.928 -7.616 -2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.424 -7.875 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.743 -4.988 -0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.925 -6.396 0.834 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.788 -5.095 1.259 1.00 0.00 H new ATOM 172 N CYS A 12 -7.244 -7.693 -0.495 1.00 0.00 N ATOM 173 CA CYS A 12 -6.182 -8.401 -1.207 1.00 0.00 C ATOM 174 C CYS A 12 -5.787 -9.679 -0.470 1.00 0.00 C ATOM 175 O CYS A 12 -5.668 -10.761 -1.069 1.00 0.00 O ATOM 176 CB CYS A 12 -4.970 -7.478 -1.335 1.00 0.00 C ATOM 177 SG CYS A 12 -3.477 -8.243 -2.032 1.00 0.00 S ATOM 0 H CYS A 12 -7.012 -6.724 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.544 -8.682 -2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.247 -6.628 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.729 -7.084 -0.348 1.00 0.00 H new ATOM 182 N ARG A 13 -5.632 -9.557 0.838 1.00 0.00 N ATOM 183 CA ARG A 13 -5.240 -10.675 1.678 1.00 0.00 C ATOM 184 C ARG A 13 -6.397 -11.677 1.773 1.00 0.00 C ATOM 185 O ARG A 13 -6.191 -12.880 1.736 1.00 0.00 O ATOM 186 CB ARG A 13 -4.826 -10.167 3.073 1.00 0.00 C ATOM 187 CG ARG A 13 -3.741 -9.091 3.027 1.00 0.00 C ATOM 188 CD ARG A 13 -3.442 -8.480 4.399 1.00 0.00 C ATOM 189 NE ARG A 13 -2.712 -9.369 5.323 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.682 -9.237 6.668 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.477 -8.381 7.286 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.859 -9.984 7.372 1.00 0.00 N ATOM 0 H ARG A 13 -5.774 -8.683 1.345 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.382 -11.182 1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.703 -9.767 3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.469 -11.008 3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.826 -9.523 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.051 -8.300 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.860 -7.569 4.257 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.383 -8.188 4.865 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.189 -10.144 4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.126 -7.807 6.747 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.442 -8.294 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.251 -10.655 6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.829 -9.892 8.387 1.00 0.00 H new ATOM 206 N LEU A 14 -7.620 -11.161 1.843 1.00 0.00 N ATOM 207 CA LEU A 14 -8.823 -11.990 1.922 1.00 0.00 C ATOM 208 C LEU A 14 -8.940 -12.877 0.696 1.00 0.00 C ATOM 209 O LEU A 14 -9.185 -14.072 0.814 1.00 0.00 O ATOM 210 CB LEU A 14 -10.085 -11.125 2.047 1.00 0.00 C ATOM 211 CG LEU A 14 -11.413 -11.886 2.126 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.463 -12.771 3.359 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.584 -10.923 2.103 1.00 0.00 C ATOM 0 H LEU A 14 -7.807 -10.158 1.847 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.735 -12.613 2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.990 -10.505 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.126 -10.450 1.192 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.485 -12.531 1.250 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.416 -13.299 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.649 -13.494 3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.360 -12.156 4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.517 -11.483 2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.515 -10.246 2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.563 -10.347 1.178 1.00 0.00 H new ATOM 225 N ARG A 15 -8.740 -12.274 -0.472 1.00 0.00 N ATOM 226 CA ARG A 15 -8.793 -12.985 -1.752 1.00 0.00 C ATOM 227 C ARG A 15 -7.890 -14.188 -1.724 1.00 0.00 C ATOM 228 O ARG A 15 -8.317 -15.307 -1.984 1.00 0.00 O ATOM 229 CB ARG A 15 -8.345 -12.088 -2.898 1.00 0.00 C ATOM 230 CG ARG A 15 -9.234 -10.907 -3.186 1.00 0.00 C ATOM 231 CD ARG A 15 -8.638 -10.075 -4.295 1.00 0.00 C ATOM 232 NE ARG A 15 -9.475 -8.938 -4.652 1.00 0.00 N ATOM 233 CZ ARG A 15 -9.100 -7.926 -5.427 1.00 0.00 C ATOM 234 NH1 ARG A 15 -7.851 -7.856 -5.887 1.00 0.00 N ATOM 235 NH2 ARG A 15 -9.967 -6.967 -5.718 1.00 0.00 N ATOM 0 H ARG A 15 -8.536 -11.279 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.828 -13.290 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.343 -11.720 -2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.271 -12.693 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.229 -11.250 -3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.351 -10.301 -2.288 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.656 -9.716 -3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.488 -10.702 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.424 -8.917 -4.278 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.177 -8.582 -5.644 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.569 -7.077 -6.482 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.916 -7.008 -5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.685 -6.188 -6.312 1.00 0.00 H new ATOM 249 N CYS A 16 -6.666 -13.957 -1.354 1.00 0.00 N ATOM 250 CA CYS A 16 -5.678 -14.990 -1.349 1.00 0.00 C ATOM 251 C CYS A 16 -5.904 -16.028 -0.260 1.00 0.00 C ATOM 252 O CYS A 16 -5.610 -17.184 -0.464 1.00 0.00 O ATOM 253 CB CYS A 16 -4.296 -14.384 -1.320 1.00 0.00 C ATOM 254 SG CYS A 16 -3.990 -13.350 -2.791 1.00 0.00 S ATOM 0 H CYS A 16 -6.325 -13.046 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.774 -15.551 -2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.181 -13.781 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.550 -15.177 -1.270 1.00 0.00 H new ATOM 259 N GLN A 17 -6.472 -15.635 0.863 1.00 0.00 N ATOM 260 CA GLN A 17 -6.771 -16.598 1.916 1.00 0.00 C ATOM 261 C GLN A 17 -7.896 -17.540 1.487 1.00 0.00 C ATOM 262 O GLN A 17 -7.917 -18.716 1.857 1.00 0.00 O ATOM 263 CB GLN A 17 -7.129 -15.899 3.229 1.00 0.00 C ATOM 264 CG GLN A 17 -5.989 -15.098 3.828 1.00 0.00 C ATOM 265 CD GLN A 17 -6.357 -14.448 5.141 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.177 -15.038 6.212 1.00 0.00 O ATOM 267 NE2 GLN A 17 -6.880 -13.256 5.085 1.00 0.00 N ATOM 0 H GLN A 17 -6.734 -14.672 1.073 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.871 -17.188 2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.976 -15.235 3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.453 -16.648 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.131 -15.753 3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.681 -14.328 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.014 -12.800 4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.156 -12.779 5.944 1.00 0.00 H new ATOM 276 N VAL A 18 -8.800 -17.026 0.680 1.00 0.00 N ATOM 277 CA VAL A 18 -9.938 -17.790 0.214 1.00 0.00 C ATOM 278 C VAL A 18 -9.604 -18.603 -1.051 1.00 0.00 C ATOM 279 O VAL A 18 -9.887 -19.806 -1.124 1.00 0.00 O ATOM 280 CB VAL A 18 -11.155 -16.850 -0.070 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.336 -17.614 -0.646 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.580 -16.128 1.200 1.00 0.00 C ATOM 0 H VAL A 18 -8.767 -16.069 0.329 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.200 -18.490 1.007 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.832 -16.119 -0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.161 -16.925 -0.829 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.042 -18.085 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.654 -18.380 0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.428 -15.479 0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.867 -16.859 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.750 -15.528 1.573 1.00 0.00 H new ATOM 292 N ALA A 19 -8.994 -17.963 -2.020 1.00 0.00 N ATOM 293 CA ALA A 19 -8.734 -18.596 -3.305 1.00 0.00 C ATOM 294 C ALA A 19 -7.432 -19.390 -3.336 1.00 0.00 C ATOM 295 O ALA A 19 -7.390 -20.516 -3.863 1.00 0.00 O ATOM 296 CB ALA A 19 -8.748 -17.560 -4.412 1.00 0.00 C ATOM 0 H ALA A 19 -8.665 -17.000 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.536 -19.316 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.552 -18.046 -5.368 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.724 -17.075 -4.444 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.978 -16.813 -4.221 1.00 0.00 H new ATOM 302 N GLU A 20 -6.393 -18.837 -2.769 1.00 0.00 N ATOM 303 CA GLU A 20 -5.086 -19.445 -2.836 1.00 0.00 C ATOM 304 C GLU A 20 -4.892 -20.418 -1.687 1.00 0.00 C ATOM 305 O GLU A 20 -4.931 -20.043 -0.520 1.00 0.00 O ATOM 306 CB GLU A 20 -3.988 -18.371 -2.850 1.00 0.00 C ATOM 307 CG GLU A 20 -4.112 -17.375 -4.002 1.00 0.00 C ATOM 308 CD GLU A 20 -4.073 -18.032 -5.366 1.00 0.00 C ATOM 309 OE1 GLU A 20 -2.955 -18.271 -5.896 1.00 0.00 O ATOM 310 OE2 GLU A 20 -5.149 -18.302 -5.938 1.00 0.00 O ATOM 0 H GLU A 20 -6.425 -17.959 -2.251 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.012 -20.007 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.015 -17.826 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.016 -18.860 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.047 -16.824 -3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.303 -16.647 -3.933 1.00 0.00 H new ATOM 317 N ARG A 21 -4.669 -21.664 -2.026 1.00 0.00 N ATOM 318 CA ARG A 21 -4.544 -22.727 -1.035 1.00 0.00 C ATOM 319 C ARG A 21 -3.139 -22.838 -0.470 1.00 0.00 C ATOM 320 O ARG A 21 -2.848 -23.704 0.360 1.00 0.00 O ATOM 321 CB ARG A 21 -5.069 -24.077 -1.592 1.00 0.00 C ATOM 322 CG ARG A 21 -4.432 -24.575 -2.908 1.00 0.00 C ATOM 323 CD ARG A 21 -3.016 -25.104 -2.736 1.00 0.00 C ATOM 324 NE ARG A 21 -2.964 -26.261 -1.836 1.00 0.00 N ATOM 325 CZ ARG A 21 -1.887 -27.027 -1.627 1.00 0.00 C ATOM 326 NH1 ARG A 21 -0.734 -26.757 -2.238 1.00 0.00 N ATOM 327 NH2 ARG A 21 -1.970 -28.055 -0.797 1.00 0.00 N ATOM 0 H ARG A 21 -4.568 -21.979 -2.991 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.179 -22.456 -0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.919 -24.842 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.144 -23.987 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.057 -25.363 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.421 -23.757 -3.629 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.614 -25.384 -3.709 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.379 -24.311 -2.344 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.816 -26.501 -1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.667 -25.960 -2.872 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.081 -27.347 -2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.850 -28.258 -0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.154 -28.644 -0.632 1.00 0.00 H new ATOM 341 N GLY A 22 -2.287 -21.976 -0.905 1.00 0.00 N ATOM 342 CA GLY A 22 -0.940 -21.987 -0.446 1.00 0.00 C ATOM 343 C GLY A 22 -0.640 -20.799 0.424 1.00 0.00 C ATOM 344 O GLY A 22 -1.043 -19.671 0.112 1.00 0.00 O ATOM 0 H GLY A 22 -2.501 -21.247 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.753 -22.904 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.264 -21.992 -1.301 1.00 0.00 H new ATOM 348 N VAL A 23 0.086 -21.040 1.498 1.00 0.00 N ATOM 349 CA VAL A 23 0.433 -20.005 2.455 1.00 0.00 C ATOM 350 C VAL A 23 1.414 -18.992 1.854 1.00 0.00 C ATOM 351 O VAL A 23 1.319 -17.791 2.118 1.00 0.00 O ATOM 352 CB VAL A 23 0.993 -20.611 3.791 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.258 -21.432 3.566 1.00 0.00 C ATOM 354 CG2 VAL A 23 1.232 -19.528 4.830 1.00 0.00 C ATOM 0 H VAL A 23 0.454 -21.962 1.733 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.487 -19.473 2.698 1.00 0.00 H new ATOM 0 HB VAL A 23 0.230 -21.289 4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.608 -21.830 4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.041 -22.256 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.031 -20.798 3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.620 -19.979 5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.955 -18.808 4.446 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.293 -19.019 5.047 1.00 0.00 H new ATOM 364 N GLU A 24 2.303 -19.464 1.000 1.00 0.00 N ATOM 365 CA GLU A 24 3.289 -18.600 0.395 1.00 0.00 C ATOM 366 C GLU A 24 2.649 -17.678 -0.595 1.00 0.00 C ATOM 367 O GLU A 24 3.010 -16.513 -0.672 1.00 0.00 O ATOM 368 CB GLU A 24 4.437 -19.389 -0.222 1.00 0.00 C ATOM 369 CG GLU A 24 5.232 -20.158 0.805 1.00 0.00 C ATOM 370 CD GLU A 24 5.793 -19.243 1.856 1.00 0.00 C ATOM 371 OE1 GLU A 24 5.103 -18.960 2.844 1.00 0.00 O ATOM 372 OE2 GLU A 24 6.931 -18.765 1.694 1.00 0.00 O ATOM 0 H GLU A 24 2.359 -20.441 0.712 1.00 0.00 H new ATOM 0 HA GLU A 24 3.725 -17.989 1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.039 -20.083 -0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.100 -18.705 -0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.595 -20.908 1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.045 -20.693 0.313 1.00 0.00 H new ATOM 379 N GLN A 25 1.663 -18.188 -1.321 1.00 0.00 N ATOM 380 CA GLN A 25 0.899 -17.370 -2.249 1.00 0.00 C ATOM 381 C GLN A 25 0.224 -16.238 -1.488 1.00 0.00 C ATOM 382 O GLN A 25 0.312 -15.074 -1.877 1.00 0.00 O ATOM 383 CB GLN A 25 -0.140 -18.213 -2.997 1.00 0.00 C ATOM 384 CG GLN A 25 0.466 -19.275 -3.901 1.00 0.00 C ATOM 385 CD GLN A 25 1.370 -18.691 -4.969 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.166 -17.566 -5.440 1.00 0.00 O ATOM 387 NE2 GLN A 25 2.369 -19.439 -5.355 1.00 0.00 N ATOM 0 H GLN A 25 1.374 -19.166 -1.284 1.00 0.00 H new ATOM 0 HA GLN A 25 1.578 -16.950 -2.990 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.792 -18.697 -2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.766 -17.553 -3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.035 -19.980 -3.295 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.335 -19.840 -4.378 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.504 -20.362 -4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.014 -19.100 -6.069 1.00 0.00 H new ATOM 396 N GLN A 26 -0.377 -16.591 -0.362 1.00 0.00 N ATOM 397 CA GLN A 26 -1.026 -15.637 0.524 1.00 0.00 C ATOM 398 C GLN A 26 -0.033 -14.588 1.035 1.00 0.00 C ATOM 399 O GLN A 26 -0.338 -13.394 1.024 1.00 0.00 O ATOM 400 CB GLN A 26 -1.708 -16.371 1.687 1.00 0.00 C ATOM 401 CG GLN A 26 -2.897 -17.222 1.257 1.00 0.00 C ATOM 402 CD GLN A 26 -3.494 -18.056 2.381 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.416 -17.700 3.559 1.00 0.00 O ATOM 404 NE2 GLN A 26 -4.136 -19.144 2.031 1.00 0.00 N ATOM 0 H GLN A 26 -0.428 -17.556 -0.035 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.791 -15.108 -0.044 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.976 -17.008 2.183 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.043 -15.639 2.422 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.670 -16.570 0.851 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.584 -17.886 0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.184 -19.414 1.049 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.587 -19.721 2.741 1.00 0.00 H new ATOM 413 N ARG A 27 1.163 -15.018 1.437 1.00 0.00 N ATOM 414 CA ARG A 27 2.178 -14.075 1.923 1.00 0.00 C ATOM 415 C ARG A 27 2.664 -13.155 0.811 1.00 0.00 C ATOM 416 O ARG A 27 2.937 -11.979 1.047 1.00 0.00 O ATOM 417 CB ARG A 27 3.377 -14.759 2.588 1.00 0.00 C ATOM 418 CG ARG A 27 3.036 -15.603 3.801 1.00 0.00 C ATOM 419 CD ARG A 27 4.271 -15.881 4.652 1.00 0.00 C ATOM 420 NE ARG A 27 5.372 -16.497 3.899 1.00 0.00 N ATOM 421 CZ ARG A 27 6.612 -15.978 3.778 1.00 0.00 C ATOM 422 NH1 ARG A 27 6.896 -14.766 4.259 1.00 0.00 N ATOM 423 NH2 ARG A 27 7.545 -16.658 3.140 1.00 0.00 N ATOM 0 H ARG A 27 1.453 -15.996 1.438 1.00 0.00 H new ATOM 0 HA ARG A 27 1.677 -13.483 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.872 -15.391 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.095 -13.994 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.286 -15.091 4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.596 -16.546 3.478 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.619 -14.946 5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.994 -16.536 5.478 1.00 0.00 H new ATOM 0 HE ARG A 27 5.185 -17.384 3.432 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.172 -14.220 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.837 -14.386 4.161 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.328 -17.571 2.741 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.484 -16.271 3.046 1.00 0.00 H new ATOM 437 N LYS A 28 2.762 -13.684 -0.396 1.00 0.00 N ATOM 438 CA LYS A 28 3.166 -12.890 -1.550 1.00 0.00 C ATOM 439 C LYS A 28 2.118 -11.842 -1.859 1.00 0.00 C ATOM 440 O LYS A 28 2.447 -10.694 -2.168 1.00 0.00 O ATOM 441 CB LYS A 28 3.441 -13.776 -2.762 1.00 0.00 C ATOM 442 CG LYS A 28 4.639 -14.696 -2.587 1.00 0.00 C ATOM 443 CD LYS A 28 5.937 -13.910 -2.447 1.00 0.00 C ATOM 444 CE LYS A 28 7.101 -14.819 -2.112 1.00 0.00 C ATOM 445 NZ LYS A 28 7.316 -15.856 -3.131 1.00 0.00 N ATOM 0 H LYS A 28 2.567 -14.663 -0.606 1.00 0.00 H new ATOM 0 HA LYS A 28 4.097 -12.379 -1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.557 -14.380 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.604 -13.143 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.494 -15.319 -1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.710 -15.367 -3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.144 -13.379 -3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.826 -13.157 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.007 -14.221 -2.010 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.921 -15.294 -1.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.200 -16.365 -2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.520 -16.526 -3.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.380 -15.413 -4.070 1.00 0.00 H new ATOM 459 N CYS A 29 0.865 -12.242 -1.749 1.00 0.00 N ATOM 460 CA CYS A 29 -0.262 -11.339 -1.879 1.00 0.00 C ATOM 461 C CYS A 29 -0.143 -10.204 -0.872 1.00 0.00 C ATOM 462 O CYS A 29 -0.264 -9.022 -1.228 1.00 0.00 O ATOM 463 CB CYS A 29 -1.552 -12.105 -1.637 1.00 0.00 C ATOM 464 SG CYS A 29 -1.985 -13.287 -2.935 1.00 0.00 S ATOM 0 H CYS A 29 0.599 -13.210 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.269 -10.918 -2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.469 -12.640 -0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.368 -11.390 -1.529 1.00 0.00 H new ATOM 469 N GLU A 30 0.143 -10.570 0.378 1.00 0.00 N ATOM 470 CA GLU A 30 0.305 -9.606 1.448 1.00 0.00 C ATOM 471 C GLU A 30 1.429 -8.641 1.119 1.00 0.00 C ATOM 472 O GLU A 30 1.236 -7.437 1.172 1.00 0.00 O ATOM 473 CB GLU A 30 0.577 -10.301 2.791 1.00 0.00 C ATOM 474 CG GLU A 30 -0.514 -11.261 3.237 1.00 0.00 C ATOM 475 CD GLU A 30 -0.252 -11.854 4.595 1.00 0.00 C ATOM 476 OE1 GLU A 30 -0.305 -11.119 5.571 1.00 0.00 O ATOM 477 OE2 GLU A 30 -0.028 -13.070 4.722 1.00 0.00 O ATOM 0 H GLU A 30 0.267 -11.540 0.668 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.627 -9.049 1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.517 -10.848 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.710 -9.539 3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.469 -10.736 3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.605 -12.065 2.506 1.00 0.00 H new ATOM 484 N GLN A 31 2.566 -9.188 0.722 1.00 0.00 N ATOM 485 CA GLN A 31 3.747 -8.404 0.379 1.00 0.00 C ATOM 486 C GLN A 31 3.465 -7.378 -0.718 1.00 0.00 C ATOM 487 O GLN A 31 3.637 -6.178 -0.504 1.00 0.00 O ATOM 488 CB GLN A 31 4.895 -9.309 -0.052 1.00 0.00 C ATOM 489 CG GLN A 31 6.150 -8.547 -0.452 1.00 0.00 C ATOM 490 CD GLN A 31 7.242 -9.445 -0.957 1.00 0.00 C ATOM 491 OE1 GLN A 31 6.984 -10.511 -1.531 1.00 0.00 O ATOM 492 NE2 GLN A 31 8.458 -9.050 -0.754 1.00 0.00 N ATOM 0 H GLN A 31 2.699 -10.195 0.627 1.00 0.00 H new ATOM 0 HA GLN A 31 4.031 -7.862 1.281 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.137 -9.989 0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.568 -9.922 -0.892 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.897 -7.821 -1.224 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.517 -7.985 0.407 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.634 -8.166 -0.277 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.240 -9.623 -1.071 1.00 0.00 H new ATOM 501 N VAL A 32 3.001 -7.847 -1.870 1.00 0.00 N ATOM 502 CA VAL A 32 2.757 -6.972 -3.020 1.00 0.00 C ATOM 503 C VAL A 32 1.716 -5.897 -2.682 1.00 0.00 C ATOM 504 O VAL A 32 1.825 -4.735 -3.112 1.00 0.00 O ATOM 505 CB VAL A 32 2.325 -7.779 -4.284 1.00 0.00 C ATOM 506 CG1 VAL A 32 2.086 -6.861 -5.471 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.381 -8.806 -4.643 1.00 0.00 C ATOM 0 H VAL A 32 2.784 -8.830 -2.037 1.00 0.00 H new ATOM 0 HA VAL A 32 3.700 -6.478 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 32 1.391 -8.287 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.787 -7.454 -6.335 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.297 -6.150 -5.228 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.003 -6.320 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.064 -9.360 -5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.324 -8.301 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.515 -9.497 -3.810 1.00 0.00 H new ATOM 517 N CYS A 33 0.743 -6.256 -1.881 1.00 0.00 N ATOM 518 CA CYS A 33 -0.258 -5.309 -1.486 1.00 0.00 C ATOM 519 C CYS A 33 0.229 -4.363 -0.391 1.00 0.00 C ATOM 520 O CYS A 33 -0.208 -3.216 -0.316 1.00 0.00 O ATOM 521 CB CYS A 33 -1.568 -6.005 -1.149 1.00 0.00 C ATOM 522 SG CYS A 33 -2.392 -6.654 -2.651 1.00 0.00 S ATOM 0 H CYS A 33 0.627 -7.193 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.460 -4.665 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.378 -6.824 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.233 -5.305 -0.642 1.00 0.00 H new ATOM 527 N GLU A 34 1.165 -4.802 0.409 1.00 0.00 N ATOM 528 CA GLU A 34 1.709 -3.961 1.439 1.00 0.00 C ATOM 529 C GLU A 34 2.629 -2.930 0.803 1.00 0.00 C ATOM 530 O GLU A 34 2.710 -1.807 1.256 1.00 0.00 O ATOM 531 CB GLU A 34 2.437 -4.794 2.478 1.00 0.00 C ATOM 532 CG GLU A 34 2.795 -4.038 3.732 1.00 0.00 C ATOM 533 CD GLU A 34 3.215 -4.965 4.816 1.00 0.00 C ATOM 534 OE1 GLU A 34 4.420 -5.227 4.964 1.00 0.00 O ATOM 535 OE2 GLU A 34 2.339 -5.481 5.534 1.00 0.00 O ATOM 0 H GLU A 34 1.566 -5.739 0.366 1.00 0.00 H new ATOM 0 HA GLU A 34 0.902 -3.439 1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.813 -5.647 2.746 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.349 -5.193 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.600 -3.335 3.519 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.938 -3.451 4.063 1.00 0.00 H new ATOM 542 N GLU A 35 3.272 -3.314 -0.289 1.00 0.00 N ATOM 543 CA GLU A 35 4.120 -2.405 -1.047 1.00 0.00 C ATOM 544 C GLU A 35 3.333 -1.176 -1.526 1.00 0.00 C ATOM 545 O GLU A 35 3.833 -0.045 -1.459 1.00 0.00 O ATOM 546 CB GLU A 35 4.772 -3.127 -2.223 1.00 0.00 C ATOM 547 CG GLU A 35 5.772 -4.199 -1.810 1.00 0.00 C ATOM 548 CD GLU A 35 6.979 -3.629 -1.101 1.00 0.00 C ATOM 549 OE1 GLU A 35 7.867 -3.091 -1.780 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.080 -3.731 0.145 1.00 0.00 O ATOM 0 H GLU A 35 3.222 -4.258 -0.673 1.00 0.00 H new ATOM 0 HA GLU A 35 4.909 -2.054 -0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.993 -3.586 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.278 -2.394 -2.851 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.278 -4.918 -1.157 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.100 -4.745 -2.695 1.00 0.00 H new ATOM 557 N ARG A 36 2.084 -1.382 -1.958 1.00 0.00 N ATOM 558 CA ARG A 36 1.260 -0.252 -2.397 1.00 0.00 C ATOM 559 C ARG A 36 0.760 0.548 -1.190 1.00 0.00 C ATOM 560 O ARG A 36 0.502 1.753 -1.284 1.00 0.00 O ATOM 561 CB ARG A 36 0.087 -0.669 -3.323 1.00 0.00 C ATOM 562 CG ARG A 36 -0.986 -1.539 -2.692 1.00 0.00 C ATOM 563 CD ARG A 36 -2.115 -1.841 -3.669 1.00 0.00 C ATOM 564 NE ARG A 36 -3.174 -2.679 -3.060 1.00 0.00 N ATOM 565 CZ ARG A 36 -4.295 -3.086 -3.697 1.00 0.00 C ATOM 566 NH1 ARG A 36 -4.553 -2.662 -4.921 1.00 0.00 N ATOM 567 NH2 ARG A 36 -5.156 -3.899 -3.095 1.00 0.00 N ATOM 0 H ARG A 36 1.632 -2.295 -2.013 1.00 0.00 H new ATOM 0 HA ARG A 36 1.902 0.387 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.386 0.235 -3.706 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.499 -1.201 -4.181 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.542 -2.474 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.390 -1.037 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.551 -0.905 -4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.710 -2.350 -4.544 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.048 -2.970 -2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.906 -2.026 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.399 -2.970 -5.400 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.974 -4.221 -2.145 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.999 -4.201 -3.583 1.00 0.00 H new ATOM 581 N LEU A 37 0.630 -0.122 -0.056 1.00 0.00 N ATOM 582 CA LEU A 37 0.244 0.535 1.191 1.00 0.00 C ATOM 583 C LEU A 37 1.374 1.399 1.723 1.00 0.00 C ATOM 584 O LEU A 37 1.142 2.510 2.226 1.00 0.00 O ATOM 585 CB LEU A 37 -0.215 -0.492 2.225 1.00 0.00 C ATOM 586 CG LEU A 37 -1.713 -0.832 2.237 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.489 0.312 2.841 1.00 0.00 C ATOM 588 CD2 LEU A 37 -2.245 -1.127 0.833 1.00 0.00 C ATOM 0 H LEU A 37 0.786 -1.126 0.030 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.599 1.194 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.343 -1.414 2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.059 -0.126 3.214 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.842 -1.732 2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.551 0.068 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.149 0.483 3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.328 1.213 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.308 -1.362 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.100 -0.253 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.707 -1.976 0.411 1.00 0.00 H new ATOM 600 N ARG A 38 2.592 0.908 1.573 1.00 0.00 N ATOM 601 CA ARG A 38 3.789 1.644 1.945 1.00 0.00 C ATOM 602 C ARG A 38 3.874 2.953 1.175 1.00 0.00 C ATOM 603 O ARG A 38 4.292 3.965 1.712 1.00 0.00 O ATOM 604 CB ARG A 38 5.040 0.805 1.728 1.00 0.00 C ATOM 605 CG ARG A 38 5.133 -0.390 2.662 1.00 0.00 C ATOM 606 CD ARG A 38 6.351 -1.224 2.364 1.00 0.00 C ATOM 607 NE ARG A 38 7.593 -0.465 2.536 1.00 0.00 N ATOM 608 CZ ARG A 38 8.714 -0.658 1.838 1.00 0.00 C ATOM 609 NH1 ARG A 38 8.790 -1.637 0.929 1.00 0.00 N ATOM 610 NH2 ARG A 38 9.769 0.120 2.063 1.00 0.00 N ATOM 0 H ARG A 38 2.780 -0.018 1.188 1.00 0.00 H new ATOM 0 HA ARG A 38 3.725 1.876 3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.058 0.453 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.919 1.434 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 38 5.170 -0.045 3.695 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.237 -1.003 2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.364 -2.094 3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.293 -1.597 1.342 1.00 0.00 H new ATOM 0 HE ARG A 38 7.601 0.268 3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 38 7.987 -2.244 0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.651 -1.777 0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.718 0.858 2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.629 -0.022 1.533 1.00 0.00 H new