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 50:sc= 0.824 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 25 GLN : amide:sc= 1.14 K(o=1.1,f=-0.26) USER MOD Single : A 26 GLN : amide:sc= -2.09! C(o=-2.1!,f=-4.2!) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0263) USER MOD Single : A 31 GLN : amide:sc= 0.801 K(o=0.8,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -6.324 2.846 0.407 1.00 0.00 N ATOM 58 CA PRO A 5 -5.501 1.774 -0.105 1.00 0.00 C ATOM 59 C PRO A 5 -5.512 0.603 0.873 1.00 0.00 C ATOM 60 O PRO A 5 -5.259 -0.545 0.497 1.00 0.00 O ATOM 61 CB PRO A 5 -4.094 2.386 -0.190 1.00 0.00 C ATOM 62 CG PRO A 5 -4.269 3.844 0.048 1.00 0.00 C ATOM 63 CD PRO A 5 -5.511 3.989 0.859 1.00 0.00 C ATOM 0 HA PRO A 5 -5.847 1.393 -1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.431 1.945 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.646 2.201 -1.166 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.410 4.258 0.576 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.355 4.384 -0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.305 3.942 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.009 4.940 0.672 1.00 0.00 H new ATOM 71 N ARG A 6 -5.857 0.907 2.128 1.00 0.00 N ATOM 72 CA ARG A 6 -5.923 -0.091 3.176 1.00 0.00 C ATOM 73 C ARG A 6 -7.070 -1.046 2.914 1.00 0.00 C ATOM 74 O ARG A 6 -6.949 -2.245 3.155 1.00 0.00 O ATOM 75 CB ARG A 6 -6.067 0.554 4.551 1.00 0.00 C ATOM 76 CG ARG A 6 -6.182 -0.460 5.670 1.00 0.00 C ATOM 77 CD ARG A 6 -6.306 0.190 7.023 1.00 0.00 C ATOM 78 NE ARG A 6 -6.578 -0.810 8.055 1.00 0.00 N ATOM 79 CZ ARG A 6 -6.220 -0.705 9.339 1.00 0.00 C ATOM 80 NH1 ARG A 6 -5.567 0.374 9.767 1.00 0.00 N ATOM 81 NH2 ARG A 6 -6.515 -1.675 10.192 1.00 0.00 N ATOM 0 H ARG A 6 -6.096 1.850 2.435 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.987 -0.650 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.206 1.196 4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.949 1.194 4.556 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.051 -1.095 5.494 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.306 -1.109 5.660 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.386 0.724 7.261 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.108 0.928 7.005 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.079 -1.652 7.774 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.338 1.124 9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.296 0.450 10.747 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.016 -2.503 9.869 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.241 -1.594 11.171 1.00 0.00 H new ATOM 95 N ALA A 7 -8.173 -0.504 2.396 1.00 0.00 N ATOM 96 CA ALA A 7 -9.331 -1.311 2.023 1.00 0.00 C ATOM 97 C ALA A 7 -8.903 -2.406 1.054 1.00 0.00 C ATOM 98 O ALA A 7 -9.172 -3.587 1.274 1.00 0.00 O ATOM 99 CB ALA A 7 -10.411 -0.437 1.401 1.00 0.00 C ATOM 0 H ALA A 7 -8.287 0.495 2.225 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.745 -1.774 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.267 -1.055 1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.724 0.321 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.016 0.049 0.509 1.00 0.00 H new ATOM 105 N GLU A 8 -8.167 -1.999 0.029 1.00 0.00 N ATOM 106 CA GLU A 8 -7.634 -2.912 -0.966 1.00 0.00 C ATOM 107 C GLU A 8 -6.671 -3.899 -0.324 1.00 0.00 C ATOM 108 O GLU A 8 -6.719 -5.077 -0.607 1.00 0.00 O ATOM 109 CB GLU A 8 -6.913 -2.134 -2.047 1.00 0.00 C ATOM 110 CG GLU A 8 -7.804 -1.203 -2.830 1.00 0.00 C ATOM 111 CD GLU A 8 -7.016 -0.345 -3.761 1.00 0.00 C ATOM 112 OE1 GLU A 8 -6.753 -0.758 -4.920 1.00 0.00 O ATOM 113 OE2 GLU A 8 -6.605 0.758 -3.346 1.00 0.00 O ATOM 0 H GLU A 8 -7.923 -1.022 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.464 -3.464 -1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.111 -1.554 -1.590 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.445 -2.837 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.531 -1.785 -3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.367 -0.573 -2.142 1.00 0.00 H new ATOM 120 N TYR A 9 -5.821 -3.399 0.566 1.00 0.00 N ATOM 121 CA TYR A 9 -4.828 -4.214 1.264 1.00 0.00 C ATOM 122 C TYR A 9 -5.476 -5.368 2.017 1.00 0.00 C ATOM 123 O TYR A 9 -5.087 -6.539 1.855 1.00 0.00 O ATOM 124 CB TYR A 9 -4.018 -3.350 2.251 1.00 0.00 C ATOM 125 CG TYR A 9 -3.007 -4.131 3.061 1.00 0.00 C ATOM 126 CD1 TYR A 9 -1.813 -4.526 2.500 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.262 -4.493 4.382 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.899 -5.261 3.217 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.346 -5.223 5.110 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.164 -5.607 4.520 1.00 0.00 C ATOM 131 OH TYR A 9 -0.247 -6.360 5.234 1.00 0.00 O ATOM 0 H TYR A 9 -5.800 -2.413 0.826 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.161 -4.628 0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.499 -2.570 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.707 -2.851 2.932 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.591 -4.254 1.479 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.192 -4.197 4.844 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.028 -5.567 2.756 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.555 -5.491 6.135 1.00 0.00 H new ATOM 0 HH TYR A 9 0.643 -5.959 5.149 1.00 0.00 H new ATOM 141 N GLU A 10 -6.464 -5.040 2.817 1.00 0.00 N ATOM 142 CA GLU A 10 -7.121 -6.009 3.654 1.00 0.00 C ATOM 143 C GLU A 10 -7.892 -7.043 2.835 1.00 0.00 C ATOM 144 O GLU A 10 -7.881 -8.247 3.164 1.00 0.00 O ATOM 145 CB GLU A 10 -7.994 -5.318 4.707 1.00 0.00 C ATOM 146 CG GLU A 10 -7.183 -4.390 5.616 1.00 0.00 C ATOM 147 CD GLU A 10 -7.942 -3.883 6.815 1.00 0.00 C ATOM 148 OE1 GLU A 10 -8.390 -2.718 6.826 1.00 0.00 O ATOM 149 OE2 GLU A 10 -8.071 -4.638 7.795 1.00 0.00 O ATOM 0 H GLU A 10 -6.833 -4.093 2.904 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.352 -6.566 4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.775 -4.743 4.208 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.493 -6.073 5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.295 -4.921 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.838 -3.537 5.031 1.00 0.00 H new ATOM 156 N VAL A 11 -8.508 -6.598 1.753 1.00 0.00 N ATOM 157 CA VAL A 11 -9.233 -7.500 0.870 1.00 0.00 C ATOM 158 C VAL A 11 -8.245 -8.359 0.050 1.00 0.00 C ATOM 159 O VAL A 11 -8.484 -9.548 -0.170 1.00 0.00 O ATOM 160 CB VAL A 11 -10.219 -6.735 -0.063 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.953 -7.687 -0.991 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.225 -5.953 0.764 1.00 0.00 C ATOM 0 H VAL A 11 -8.522 -5.620 1.464 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.835 -8.161 1.494 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.633 -6.046 -0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.633 -7.122 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.232 -8.219 -1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.522 -8.405 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.908 -5.423 0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.791 -6.640 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.699 -5.234 1.392 1.00 0.00 H new ATOM 172 N CYS A 12 -7.128 -7.749 -0.354 1.00 0.00 N ATOM 173 CA CYS A 12 -6.036 -8.416 -1.091 1.00 0.00 C ATOM 174 C CYS A 12 -5.579 -9.677 -0.360 1.00 0.00 C ATOM 175 O CYS A 12 -5.424 -10.746 -0.964 1.00 0.00 O ATOM 176 CB CYS A 12 -4.844 -7.433 -1.263 1.00 0.00 C ATOM 177 SG CYS A 12 -3.312 -8.140 -1.980 1.00 0.00 S ATOM 0 H CYS A 12 -6.948 -6.761 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.406 -8.709 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.169 -6.607 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.603 -7.012 -0.287 1.00 0.00 H new ATOM 182 N ARG A 13 -5.407 -9.559 0.951 1.00 0.00 N ATOM 183 CA ARG A 13 -4.987 -10.686 1.762 1.00 0.00 C ATOM 184 C ARG A 13 -6.097 -11.728 1.784 1.00 0.00 C ATOM 185 O ARG A 13 -5.863 -12.892 1.468 1.00 0.00 O ATOM 186 CB ARG A 13 -4.652 -10.239 3.194 1.00 0.00 C ATOM 187 CG ARG A 13 -3.640 -9.105 3.270 1.00 0.00 C ATOM 188 CD ARG A 13 -3.335 -8.709 4.708 1.00 0.00 C ATOM 189 NE ARG A 13 -2.551 -9.723 5.428 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.308 -9.722 6.745 1.00 0.00 C ATOM 191 NH1 ARG A 13 -2.898 -8.839 7.548 1.00 0.00 N ATOM 192 NH2 ARG A 13 -1.487 -10.626 7.243 1.00 0.00 N ATOM 0 H ARG A 13 -5.553 -8.694 1.471 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.086 -11.118 1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.571 -9.926 3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.266 -11.094 3.749 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.718 -9.408 2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.023 -8.240 2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.789 -7.765 4.711 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.272 -8.537 5.238 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.160 -10.490 4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.545 -8.151 7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.703 -8.850 8.549 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.049 -11.311 6.627 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.290 -10.640 8.244 1.00 0.00 H new ATOM 206 N LEU A 14 -7.319 -11.270 2.073 1.00 0.00 N ATOM 207 CA LEU A 14 -8.490 -12.143 2.188 1.00 0.00 C ATOM 208 C LEU A 14 -8.715 -12.976 0.932 1.00 0.00 C ATOM 209 O LEU A 14 -8.847 -14.196 1.018 1.00 0.00 O ATOM 210 CB LEU A 14 -9.757 -11.333 2.495 1.00 0.00 C ATOM 211 CG LEU A 14 -11.055 -12.152 2.601 1.00 0.00 C ATOM 212 CD1 LEU A 14 -10.990 -13.132 3.760 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.261 -11.246 2.730 1.00 0.00 C ATOM 0 H LEU A 14 -7.524 -10.284 2.234 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.285 -12.822 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.607 -10.798 3.433 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.885 -10.581 1.716 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.161 -12.726 1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.921 -13.697 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.156 -13.818 3.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.846 -12.585 4.692 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.165 -11.851 2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.161 -10.633 3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.327 -10.601 1.854 1.00 0.00 H new ATOM 225 N ARG A 15 -8.726 -12.320 -0.228 1.00 0.00 N ATOM 226 CA ARG A 15 -8.985 -13.003 -1.493 1.00 0.00 C ATOM 227 C ARG A 15 -7.970 -14.093 -1.727 1.00 0.00 C ATOM 228 O ARG A 15 -8.327 -15.211 -2.085 1.00 0.00 O ATOM 229 CB ARG A 15 -9.004 -12.036 -2.682 1.00 0.00 C ATOM 230 CG ARG A 15 -10.066 -10.949 -2.607 1.00 0.00 C ATOM 231 CD ARG A 15 -11.466 -11.524 -2.461 1.00 0.00 C ATOM 232 NE ARG A 15 -12.484 -10.466 -2.416 1.00 0.00 N ATOM 233 CZ ARG A 15 -13.646 -10.530 -1.746 1.00 0.00 C ATOM 234 NH1 ARG A 15 -13.962 -11.611 -1.039 1.00 0.00 N ATOM 235 NH2 ARG A 15 -14.487 -9.508 -1.798 1.00 0.00 N ATOM 0 H ARG A 15 -8.559 -11.318 -0.317 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.977 -13.448 -1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.025 -11.563 -2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.156 -12.610 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.854 -10.294 -1.762 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.019 -10.335 -3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.673 -12.194 -3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.521 -12.122 -1.551 1.00 0.00 H new ATOM 0 HE ARG A 15 -12.292 -9.611 -2.938 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.319 -12.402 -1.002 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.847 -11.649 -0.534 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -14.250 -8.680 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -15.372 -9.549 -1.292 1.00 0.00 H new ATOM 249 N CYS A 16 -6.722 -13.795 -1.463 1.00 0.00 N ATOM 250 CA CYS A 16 -5.678 -14.766 -1.639 1.00 0.00 C ATOM 251 C CYS A 16 -5.743 -15.890 -0.607 1.00 0.00 C ATOM 252 O CYS A 16 -5.394 -17.004 -0.916 1.00 0.00 O ATOM 253 CB CYS A 16 -4.315 -14.105 -1.686 1.00 0.00 C ATOM 254 SG CYS A 16 -4.071 -13.075 -3.171 1.00 0.00 S ATOM 0 H CYS A 16 -6.407 -12.886 -1.125 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.842 -15.240 -2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.187 -13.487 -0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.543 -14.874 -1.654 1.00 0.00 H new ATOM 259 N GLN A 17 -6.236 -15.603 0.599 1.00 0.00 N ATOM 260 CA GLN A 17 -6.382 -16.635 1.638 1.00 0.00 C ATOM 261 C GLN A 17 -7.501 -17.606 1.284 1.00 0.00 C ATOM 262 O GLN A 17 -7.521 -18.763 1.735 1.00 0.00 O ATOM 263 CB GLN A 17 -6.673 -16.016 3.015 1.00 0.00 C ATOM 264 CG GLN A 17 -5.561 -15.147 3.576 1.00 0.00 C ATOM 265 CD GLN A 17 -5.921 -14.548 4.919 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.486 -13.463 4.998 1.00 0.00 O ATOM 267 NE2 GLN A 17 -5.583 -15.231 5.982 1.00 0.00 N ATOM 0 H GLN A 17 -6.540 -14.672 0.883 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.434 -17.171 1.687 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.581 -15.417 2.943 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.877 -16.820 3.722 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.654 -15.743 3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.339 -14.346 2.871 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.114 -16.131 5.882 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.789 -14.864 6.911 1.00 0.00 H new ATOM 276 N VAL A 18 -8.435 -17.132 0.505 1.00 0.00 N ATOM 277 CA VAL A 18 -9.571 -17.920 0.115 1.00 0.00 C ATOM 278 C VAL A 18 -9.316 -18.647 -1.210 1.00 0.00 C ATOM 279 O VAL A 18 -9.619 -19.837 -1.341 1.00 0.00 O ATOM 280 CB VAL A 18 -10.847 -17.041 0.034 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.043 -17.846 -0.418 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.134 -16.412 1.390 1.00 0.00 C ATOM 0 H VAL A 18 -8.429 -16.187 0.122 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.731 -18.680 0.880 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.667 -16.257 -0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -12.920 -17.200 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.848 -18.264 -1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.225 -18.655 0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.031 -15.797 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.287 -17.197 2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.290 -15.791 1.689 1.00 0.00 H new ATOM 292 N ALA A 19 -8.755 -17.944 -2.174 1.00 0.00 N ATOM 293 CA ALA A 19 -8.475 -18.529 -3.476 1.00 0.00 C ATOM 294 C ALA A 19 -7.306 -19.500 -3.400 1.00 0.00 C ATOM 295 O ALA A 19 -7.380 -20.626 -3.912 1.00 0.00 O ATOM 296 CB ALA A 19 -8.194 -17.445 -4.505 1.00 0.00 C ATOM 0 H ALA A 19 -8.483 -16.965 -2.083 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.360 -19.084 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.987 -17.905 -5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.063 -16.792 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.330 -16.859 -4.190 1.00 0.00 H new ATOM 302 N GLU A 20 -6.260 -19.082 -2.739 1.00 0.00 N ATOM 303 CA GLU A 20 -5.063 -19.865 -2.617 1.00 0.00 C ATOM 304 C GLU A 20 -4.977 -20.425 -1.220 1.00 0.00 C ATOM 305 O GLU A 20 -5.034 -19.692 -0.240 1.00 0.00 O ATOM 306 CB GLU A 20 -3.844 -18.993 -2.898 1.00 0.00 C ATOM 307 CG GLU A 20 -3.838 -18.356 -4.277 1.00 0.00 C ATOM 308 CD GLU A 20 -3.767 -19.367 -5.388 1.00 0.00 C ATOM 309 OE1 GLU A 20 -2.661 -19.655 -5.882 1.00 0.00 O ATOM 310 OE2 GLU A 20 -4.814 -19.897 -5.803 1.00 0.00 O ATOM 0 H GLU A 20 -6.216 -18.179 -2.266 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.088 -20.682 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.794 -18.205 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.945 -19.599 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.739 -17.754 -4.397 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.988 -17.678 -4.355 1.00 0.00 H new ATOM 317 N ARG A 21 -4.832 -21.707 -1.110 1.00 0.00 N ATOM 318 CA ARG A 21 -4.773 -22.316 0.198 1.00 0.00 C ATOM 319 C ARG A 21 -3.360 -22.381 0.719 1.00 0.00 C ATOM 320 O ARG A 21 -3.121 -22.735 1.876 1.00 0.00 O ATOM 321 CB ARG A 21 -5.447 -23.672 0.229 1.00 0.00 C ATOM 322 CG ARG A 21 -6.932 -23.630 -0.089 1.00 0.00 C ATOM 323 CD ARG A 21 -7.541 -25.012 -0.012 1.00 0.00 C ATOM 324 NE ARG A 21 -6.903 -25.950 -0.945 1.00 0.00 N ATOM 325 CZ ARG A 21 -6.680 -27.251 -0.693 1.00 0.00 C ATOM 326 NH1 ARG A 21 -7.092 -27.797 0.453 1.00 0.00 N ATOM 327 NH2 ARG A 21 -6.081 -28.007 -1.601 1.00 0.00 N ATOM 0 H ARG A 21 -4.752 -22.354 -1.895 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.337 -21.671 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.951 -24.329 -0.485 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.309 -24.112 1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.439 -22.966 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.083 -23.217 -1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.447 -25.393 1.005 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.607 -24.951 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.607 -25.587 -1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.579 -27.226 1.144 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.920 -28.785 0.638 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.790 -27.601 -2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.911 -28.995 -1.411 1.00 0.00 H new ATOM 341 N GLY A 22 -2.441 -22.019 -0.120 1.00 0.00 N ATOM 342 CA GLY A 22 -1.060 -22.007 0.265 1.00 0.00 C ATOM 343 C GLY A 22 -0.658 -20.646 0.783 1.00 0.00 C ATOM 344 O GLY A 22 -1.004 -19.613 0.179 1.00 0.00 O ATOM 0 H GLY A 22 -2.620 -21.726 -1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.886 -22.760 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.438 -22.274 -0.589 1.00 0.00 H new ATOM 348 N VAL A 23 0.109 -20.625 1.856 1.00 0.00 N ATOM 349 CA VAL A 23 0.496 -19.375 2.487 1.00 0.00 C ATOM 350 C VAL A 23 1.525 -18.631 1.646 1.00 0.00 C ATOM 351 O VAL A 23 1.550 -17.423 1.640 1.00 0.00 O ATOM 352 CB VAL A 23 1.007 -19.571 3.947 1.00 0.00 C ATOM 353 CG1 VAL A 23 2.285 -20.391 4.002 1.00 0.00 C ATOM 354 CG2 VAL A 23 1.181 -18.232 4.663 1.00 0.00 C ATOM 0 H VAL A 23 0.478 -21.460 2.311 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.406 -18.766 2.548 1.00 0.00 H new ATOM 0 HB VAL A 23 0.239 -20.137 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.602 -20.501 5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.104 -21.376 3.572 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.066 -19.885 3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.538 -18.406 5.678 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.905 -17.622 4.123 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.224 -17.712 4.699 1.00 0.00 H new ATOM 364 N GLU A 24 2.340 -19.363 0.903 1.00 0.00 N ATOM 365 CA GLU A 24 3.343 -18.746 0.039 1.00 0.00 C ATOM 366 C GLU A 24 2.688 -17.882 -1.032 1.00 0.00 C ATOM 367 O GLU A 24 3.169 -16.790 -1.339 1.00 0.00 O ATOM 368 CB GLU A 24 4.231 -19.803 -0.588 1.00 0.00 C ATOM 369 CG GLU A 24 5.147 -20.493 0.401 1.00 0.00 C ATOM 370 CD GLU A 24 6.171 -19.544 0.959 1.00 0.00 C ATOM 371 OE1 GLU A 24 6.014 -19.062 2.101 1.00 0.00 O ATOM 372 OE2 GLU A 24 7.167 -19.255 0.251 1.00 0.00 O ATOM 0 H GLU A 24 2.330 -20.383 0.878 1.00 0.00 H new ATOM 0 HA GLU A 24 3.966 -18.097 0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.604 -20.551 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.836 -19.341 -1.368 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.556 -20.912 1.215 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.651 -21.327 -0.088 1.00 0.00 H new ATOM 379 N GLN A 25 1.572 -18.363 -1.556 1.00 0.00 N ATOM 380 CA GLN A 25 0.793 -17.636 -2.551 1.00 0.00 C ATOM 381 C GLN A 25 0.232 -16.365 -1.932 1.00 0.00 C ATOM 382 O GLN A 25 0.366 -15.267 -2.483 1.00 0.00 O ATOM 383 CB GLN A 25 -0.347 -18.515 -3.041 1.00 0.00 C ATOM 384 CG GLN A 25 0.102 -19.754 -3.784 1.00 0.00 C ATOM 385 CD GLN A 25 0.768 -19.414 -5.090 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.985 -19.213 -5.160 1.00 0.00 O ATOM 387 NE2 GLN A 25 -0.007 -19.327 -6.125 1.00 0.00 N ATOM 0 H GLN A 25 1.178 -19.270 -1.304 1.00 0.00 H new ATOM 0 HA GLN A 25 1.434 -17.372 -3.392 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.952 -18.817 -2.186 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.990 -17.926 -3.695 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.793 -20.321 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.758 -20.397 -3.971 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.008 -19.500 -6.029 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.384 -19.086 -7.036 1.00 0.00 H new ATOM 396 N GLN A 26 -0.356 -16.532 -0.764 1.00 0.00 N ATOM 397 CA GLN A 26 -0.926 -15.435 0.015 1.00 0.00 C ATOM 398 C GLN A 26 0.152 -14.425 0.385 1.00 0.00 C ATOM 399 O GLN A 26 -0.077 -13.226 0.334 1.00 0.00 O ATOM 400 CB GLN A 26 -1.550 -16.003 1.282 1.00 0.00 C ATOM 401 CG GLN A 26 -2.723 -16.933 1.035 1.00 0.00 C ATOM 402 CD GLN A 26 -3.144 -17.681 2.283 1.00 0.00 C ATOM 403 OE1 GLN A 26 -2.946 -17.213 3.397 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.788 -18.808 2.113 1.00 0.00 N ATOM 0 H GLN A 26 -0.456 -17.444 -0.318 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.684 -14.928 -0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.785 -16.542 1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.882 -15.177 1.912 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.568 -16.355 0.660 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.457 -17.650 0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.938 -19.173 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.140 -19.321 2.921 1.00 0.00 H new ATOM 413 N ARG A 27 1.325 -14.930 0.722 1.00 0.00 N ATOM 414 CA ARG A 27 2.462 -14.119 1.118 1.00 0.00 C ATOM 415 C ARG A 27 2.856 -13.185 -0.021 1.00 0.00 C ATOM 416 O ARG A 27 3.138 -12.011 0.202 1.00 0.00 O ATOM 417 CB ARG A 27 3.653 -15.010 1.497 1.00 0.00 C ATOM 418 CG ARG A 27 4.744 -14.282 2.253 1.00 0.00 C ATOM 419 CD ARG A 27 4.268 -13.908 3.648 1.00 0.00 C ATOM 420 NE ARG A 27 4.095 -15.088 4.509 1.00 0.00 N ATOM 421 CZ ARG A 27 3.240 -15.173 5.539 1.00 0.00 C ATOM 422 NH1 ARG A 27 2.258 -14.279 5.688 1.00 0.00 N ATOM 423 NH2 ARG A 27 3.330 -16.191 6.378 1.00 0.00 N ATOM 0 H ARG A 27 1.517 -15.932 0.728 1.00 0.00 H new ATOM 0 HA ARG A 27 2.179 -13.526 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.295 -15.841 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.077 -15.439 0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.630 -14.913 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.034 -13.383 1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.987 -13.228 4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.322 -13.371 3.576 1.00 0.00 H new ATOM 0 HE ARG A 27 4.670 -15.906 4.307 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.152 -13.521 5.014 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.614 -14.355 6.476 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.046 -16.904 6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.684 -16.263 7.164 1.00 0.00 H new ATOM 437 N LYS A 28 2.850 -13.719 -1.245 1.00 0.00 N ATOM 438 CA LYS A 28 3.136 -12.929 -2.444 1.00 0.00 C ATOM 439 C LYS A 28 2.137 -11.789 -2.544 1.00 0.00 C ATOM 440 O LYS A 28 2.516 -10.628 -2.720 1.00 0.00 O ATOM 441 CB LYS A 28 3.041 -13.798 -3.706 1.00 0.00 C ATOM 442 CG LYS A 28 4.051 -14.934 -3.794 1.00 0.00 C ATOM 443 CD LYS A 28 5.477 -14.417 -3.860 1.00 0.00 C ATOM 444 CE LYS A 28 6.474 -15.548 -4.071 1.00 0.00 C ATOM 445 NZ LYS A 28 6.511 -16.500 -2.946 1.00 0.00 N ATOM 0 H LYS A 28 2.649 -14.701 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 28 4.150 -12.535 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.038 -14.221 -3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.164 -13.156 -4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.941 -15.586 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.842 -15.538 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.566 -13.696 -4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.716 -13.888 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.219 -16.084 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.469 -15.126 -4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.265 -17.198 -3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.698 -15.985 -2.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.596 -16.989 -2.875 1.00 0.00 H new ATOM 459 N CYS A 29 0.870 -12.138 -2.388 1.00 0.00 N ATOM 460 CA CYS A 29 -0.228 -11.188 -2.396 1.00 0.00 C ATOM 461 C CYS A 29 -0.014 -10.087 -1.375 1.00 0.00 C ATOM 462 O CYS A 29 -0.091 -8.890 -1.708 1.00 0.00 O ATOM 463 CB CYS A 29 -1.533 -11.914 -2.109 1.00 0.00 C ATOM 464 SG CYS A 29 -2.064 -13.049 -3.413 1.00 0.00 S ATOM 0 H CYS A 29 0.572 -13.104 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.273 -10.726 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.426 -12.473 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.317 -11.174 -1.947 1.00 0.00 H new ATOM 469 N GLU A 30 0.291 -10.487 -0.143 1.00 0.00 N ATOM 470 CA GLU A 30 0.512 -9.554 0.933 1.00 0.00 C ATOM 471 C GLU A 30 1.659 -8.641 0.607 1.00 0.00 C ATOM 472 O GLU A 30 1.497 -7.449 0.634 1.00 0.00 O ATOM 473 CB GLU A 30 0.839 -10.249 2.235 1.00 0.00 C ATOM 474 CG GLU A 30 -0.165 -11.250 2.731 1.00 0.00 C ATOM 475 CD GLU A 30 0.257 -11.805 4.057 1.00 0.00 C ATOM 476 OE1 GLU A 30 1.413 -12.264 4.188 1.00 0.00 O ATOM 477 OE2 GLU A 30 -0.536 -11.775 5.003 1.00 0.00 O ATOM 0 H GLU A 30 0.389 -11.466 0.126 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.416 -8.994 1.048 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.797 -10.755 2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.971 -9.488 3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.143 -10.778 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.268 -12.059 2.008 1.00 0.00 H new ATOM 484 N GLN A 31 2.798 -9.224 0.264 1.00 0.00 N ATOM 485 CA GLN A 31 4.024 -8.480 0.006 1.00 0.00 C ATOM 486 C GLN A 31 3.816 -7.406 -1.067 1.00 0.00 C ATOM 487 O GLN A 31 4.173 -6.242 -0.859 1.00 0.00 O ATOM 488 CB GLN A 31 5.151 -9.431 -0.402 1.00 0.00 C ATOM 489 CG GLN A 31 6.514 -8.765 -0.509 1.00 0.00 C ATOM 490 CD GLN A 31 7.024 -8.236 0.821 1.00 0.00 C ATOM 491 OE1 GLN A 31 6.724 -8.769 1.886 1.00 0.00 O ATOM 492 NE2 GLN A 31 7.774 -7.184 0.778 1.00 0.00 N ATOM 0 H GLN A 31 2.899 -10.233 0.156 1.00 0.00 H new ATOM 0 HA GLN A 31 4.305 -7.975 0.930 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.210 -10.241 0.325 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.902 -9.882 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.232 -9.482 -0.908 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.455 -7.943 -1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.008 -6.761 -0.120 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.132 -6.777 1.642 1.00 0.00 H new ATOM 501 N VAL A 32 3.208 -7.791 -2.185 1.00 0.00 N ATOM 502 CA VAL A 32 2.942 -6.858 -3.279 1.00 0.00 C ATOM 503 C VAL A 32 2.006 -5.735 -2.822 1.00 0.00 C ATOM 504 O VAL A 32 2.319 -4.545 -2.982 1.00 0.00 O ATOM 505 CB VAL A 32 2.347 -7.574 -4.531 1.00 0.00 C ATOM 506 CG1 VAL A 32 2.010 -6.573 -5.632 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.325 -8.612 -5.062 1.00 0.00 C ATOM 0 H VAL A 32 2.889 -8.744 -2.359 1.00 0.00 H new ATOM 0 HA VAL A 32 3.901 -6.428 -3.568 1.00 0.00 H new ATOM 0 HB VAL A 32 1.426 -8.070 -4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.597 -7.102 -6.491 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.277 -5.857 -5.261 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.915 -6.044 -5.932 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.896 -9.103 -5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.258 -8.123 -5.343 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.523 -9.355 -4.289 1.00 0.00 H new ATOM 517 N CYS A 33 0.892 -6.104 -2.205 1.00 0.00 N ATOM 518 CA CYS A 33 -0.066 -5.118 -1.750 1.00 0.00 C ATOM 519 C CYS A 33 0.513 -4.241 -0.625 1.00 0.00 C ATOM 520 O CYS A 33 0.298 -3.037 -0.607 1.00 0.00 O ATOM 521 CB CYS A 33 -1.407 -5.777 -1.348 1.00 0.00 C ATOM 522 SG CYS A 33 -2.317 -6.534 -2.761 1.00 0.00 S ATOM 0 H CYS A 33 0.635 -7.072 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.278 -4.453 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.214 -6.545 -0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.043 -5.027 -0.878 1.00 0.00 H new ATOM 527 N GLU A 34 1.311 -4.835 0.240 1.00 0.00 N ATOM 528 CA GLU A 34 1.897 -4.146 1.379 1.00 0.00 C ATOM 529 C GLU A 34 2.933 -3.129 0.923 1.00 0.00 C ATOM 530 O GLU A 34 2.978 -2.014 1.428 1.00 0.00 O ATOM 531 CB GLU A 34 2.520 -5.159 2.341 1.00 0.00 C ATOM 532 CG GLU A 34 2.936 -4.589 3.669 1.00 0.00 C ATOM 533 CD GLU A 34 3.329 -5.661 4.644 1.00 0.00 C ATOM 534 OE1 GLU A 34 4.457 -6.183 4.556 1.00 0.00 O ATOM 535 OE2 GLU A 34 2.504 -6.001 5.533 1.00 0.00 O ATOM 0 H GLU A 34 1.575 -5.818 0.174 1.00 0.00 H new ATOM 0 HA GLU A 34 1.107 -3.607 1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.805 -5.963 2.514 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.392 -5.605 1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.773 -3.906 3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.116 -4.004 4.085 1.00 0.00 H new ATOM 542 N GLU A 35 3.738 -3.490 -0.062 1.00 0.00 N ATOM 543 CA GLU A 35 4.729 -2.560 -0.569 1.00 0.00 C ATOM 544 C GLU A 35 4.088 -1.447 -1.374 1.00 0.00 C ATOM 545 O GLU A 35 4.670 -0.372 -1.530 1.00 0.00 O ATOM 546 CB GLU A 35 5.825 -3.249 -1.362 1.00 0.00 C ATOM 547 CG GLU A 35 6.698 -4.142 -0.516 1.00 0.00 C ATOM 548 CD GLU A 35 7.865 -4.684 -1.272 1.00 0.00 C ATOM 549 OE1 GLU A 35 8.827 -3.931 -1.510 1.00 0.00 O ATOM 550 OE2 GLU A 35 7.868 -5.876 -1.613 1.00 0.00 O ATOM 0 H GLU A 35 3.726 -4.402 -0.518 1.00 0.00 H new ATOM 0 HA GLU A 35 5.205 -2.113 0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.372 -3.842 -2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.447 -2.494 -1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.057 -3.581 0.347 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.102 -4.970 -0.133 1.00 0.00 H new ATOM 557 N ARG A 36 2.902 -1.711 -1.902 1.00 0.00 N ATOM 558 CA ARG A 36 2.147 -0.694 -2.614 1.00 0.00 C ATOM 559 C ARG A 36 1.594 0.276 -1.566 1.00 0.00 C ATOM 560 O ARG A 36 1.567 1.490 -1.752 1.00 0.00 O ATOM 561 CB ARG A 36 0.971 -1.319 -3.373 1.00 0.00 C ATOM 562 CG ARG A 36 0.405 -0.426 -4.465 1.00 0.00 C ATOM 563 CD ARG A 36 -1.022 -0.804 -4.836 1.00 0.00 C ATOM 564 NE ARG A 36 -1.962 -0.391 -3.785 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.291 -0.263 -3.924 1.00 0.00 C ATOM 566 NH1 ARG A 36 -3.916 -0.686 -5.021 1.00 0.00 N ATOM 567 NH2 ARG A 36 -3.988 0.292 -2.948 1.00 0.00 N ATOM 0 H ARG A 36 2.443 -2.620 -1.850 1.00 0.00 H new ATOM 0 HA ARG A 36 2.792 -0.191 -3.334 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.296 -2.260 -3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.178 -1.558 -2.664 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.429 0.612 -4.132 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.038 -0.492 -5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.294 -0.331 -5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.090 -1.881 -4.988 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.569 -0.183 -2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.384 -1.117 -5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.927 -0.579 -5.105 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.515 0.616 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.999 0.396 -3.039 1.00 0.00 H new ATOM 581 N LEU A 37 1.151 -0.298 -0.456 1.00 0.00 N ATOM 582 CA LEU A 37 0.648 0.449 0.694 1.00 0.00 C ATOM 583 C LEU A 37 1.729 1.326 1.271 1.00 0.00 C ATOM 584 O LEU A 37 1.506 2.500 1.530 1.00 0.00 O ATOM 585 CB LEU A 37 0.110 -0.518 1.759 1.00 0.00 C ATOM 586 CG LEU A 37 -1.397 -0.802 1.746 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.144 0.368 2.328 1.00 0.00 C ATOM 588 CD2 LEU A 37 -1.902 -1.096 0.338 1.00 0.00 C ATOM 0 H LEU A 37 1.130 -1.309 -0.325 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.168 1.091 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.634 -1.467 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.371 -0.121 2.740 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.576 -1.688 2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.214 0.159 2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.818 0.533 3.355 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.942 1.260 1.735 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.974 -1.292 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.709 -0.237 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.385 -1.969 -0.059 1.00 0.00 H new ATOM 600 N ARG A 38 2.910 0.749 1.418 1.00 0.00 N ATOM 601 CA ARG A 38 4.090 1.433 1.935 1.00 0.00 C ATOM 602 C ARG A 38 4.331 2.744 1.181 1.00 0.00 C ATOM 603 O ARG A 38 4.635 3.767 1.785 1.00 0.00 O ATOM 604 CB ARG A 38 5.315 0.519 1.792 1.00 0.00 C ATOM 605 CG ARG A 38 6.584 1.038 2.453 1.00 0.00 C ATOM 606 CD ARG A 38 6.416 1.120 3.958 1.00 0.00 C ATOM 607 NE ARG A 38 7.635 1.553 4.639 1.00 0.00 N ATOM 608 CZ ARG A 38 7.781 1.621 5.966 1.00 0.00 C ATOM 609 NH1 ARG A 38 6.773 1.305 6.766 1.00 0.00 N ATOM 610 NH2 ARG A 38 8.933 2.007 6.484 1.00 0.00 N ATOM 0 H ARG A 38 3.082 -0.227 1.177 1.00 0.00 H new ATOM 0 HA ARG A 38 3.926 1.666 2.987 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.074 -0.456 2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.513 0.364 0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.419 0.381 2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.829 2.023 2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 38 5.608 1.813 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.119 0.143 4.340 1.00 0.00 H new ATOM 0 HE ARG A 38 8.431 1.822 4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.881 1.008 6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.889 1.358 7.778 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.711 2.253 5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.045 2.059 7.496 1.00 0.00 H new