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 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.83 K(o=-1.8,f=-0.09) USER MOD Single : A 25 GLN : amide:sc= 0.937 K(o=0.94,f=-0.035) USER MOD Single : A 26 GLN : amide:sc= -0.249 K(o=-0.25,f=-4.4!) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc=-0.00444 (180deg=-0.0867) USER MOD Single : A 31 GLN : amide:sc= -0.0431 X(o=-0.043,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -6.753 2.339 0.412 1.00 0.00 N ATOM 58 CA PRO A 5 -5.544 1.497 0.450 1.00 0.00 C ATOM 59 C PRO A 5 -5.552 0.416 1.533 1.00 0.00 C ATOM 60 O PRO A 5 -5.109 -0.711 1.303 1.00 0.00 O ATOM 61 CB PRO A 5 -4.412 2.500 0.698 1.00 0.00 C ATOM 62 CG PRO A 5 -5.073 3.680 1.324 1.00 0.00 C ATOM 63 CD PRO A 5 -6.453 3.746 0.752 1.00 0.00 C ATOM 0 HA PRO A 5 -5.449 0.928 -0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.650 2.080 1.354 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.916 2.773 -0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.107 3.576 2.408 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.520 4.594 1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.167 4.146 1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.493 4.389 -0.127 1.00 0.00 H new ATOM 71 N ARG A 6 -6.081 0.732 2.685 1.00 0.00 N ATOM 72 CA ARG A 6 -6.063 -0.201 3.799 1.00 0.00 C ATOM 73 C ARG A 6 -7.154 -1.238 3.634 1.00 0.00 C ATOM 74 O ARG A 6 -7.003 -2.393 4.066 1.00 0.00 O ATOM 75 CB ARG A 6 -6.149 0.541 5.132 1.00 0.00 C ATOM 76 CG ARG A 6 -4.987 1.505 5.324 1.00 0.00 C ATOM 77 CD ARG A 6 -5.065 2.268 6.629 1.00 0.00 C ATOM 78 NE ARG A 6 -6.239 3.151 6.709 1.00 0.00 N ATOM 79 CZ ARG A 6 -6.305 4.256 7.462 1.00 0.00 C ATOM 80 NH1 ARG A 6 -5.241 4.661 8.147 1.00 0.00 N ATOM 81 NH2 ARG A 6 -7.428 4.962 7.514 1.00 0.00 N ATOM 0 H ARG A 6 -6.531 1.625 2.884 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.112 -0.734 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.089 1.091 5.181 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.160 -0.181 5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.050 0.949 5.290 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.968 2.213 4.495 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.093 1.559 7.457 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.160 2.864 6.750 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.058 2.905 6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.372 4.130 8.100 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.294 5.503 8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.244 4.663 6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.475 5.803 8.089 1.00 0.00 H new ATOM 95 N ALA A 7 -8.227 -0.833 2.965 1.00 0.00 N ATOM 96 CA ALA A 7 -9.305 -1.739 2.611 1.00 0.00 C ATOM 97 C ALA A 7 -8.772 -2.713 1.585 1.00 0.00 C ATOM 98 O ALA A 7 -8.913 -3.932 1.728 1.00 0.00 O ATOM 99 CB ALA A 7 -10.479 -0.967 2.036 1.00 0.00 C ATOM 0 H ALA A 7 -8.371 0.128 2.655 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.655 -2.270 3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.278 -1.661 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.843 -0.255 2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.159 -0.431 1.143 1.00 0.00 H new ATOM 105 N GLU A 8 -8.114 -2.144 0.567 1.00 0.00 N ATOM 106 CA GLU A 8 -7.436 -2.886 -0.485 1.00 0.00 C ATOM 107 C GLU A 8 -6.544 -3.945 0.102 1.00 0.00 C ATOM 108 O GLU A 8 -6.634 -5.108 -0.257 1.00 0.00 O ATOM 109 CB GLU A 8 -6.568 -1.938 -1.300 1.00 0.00 C ATOM 110 CG GLU A 8 -7.309 -1.062 -2.272 1.00 0.00 C ATOM 111 CD GLU A 8 -7.886 -1.866 -3.377 1.00 0.00 C ATOM 112 OE1 GLU A 8 -9.098 -1.889 -3.529 1.00 0.00 O ATOM 113 OE2 GLU A 8 -7.109 -2.527 -4.110 1.00 0.00 O ATOM 0 H GLU A 8 -8.041 -1.133 0.456 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.195 -3.352 -1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.012 -1.300 -0.613 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.836 -2.527 -1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.104 -0.527 -1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.633 -0.310 -2.679 1.00 0.00 H new ATOM 120 N TYR A 9 -5.707 -3.521 1.029 1.00 0.00 N ATOM 121 CA TYR A 9 -4.743 -4.375 1.676 1.00 0.00 C ATOM 122 C TYR A 9 -5.385 -5.629 2.291 1.00 0.00 C ATOM 123 O TYR A 9 -4.953 -6.749 2.012 1.00 0.00 O ATOM 124 CB TYR A 9 -3.986 -3.583 2.735 1.00 0.00 C ATOM 125 CG TYR A 9 -2.941 -4.387 3.441 1.00 0.00 C ATOM 126 CD1 TYR A 9 -1.723 -4.647 2.844 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.182 -4.901 4.698 1.00 0.00 C ATOM 128 CE1 TYR A 9 -0.771 -5.399 3.479 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.243 -5.654 5.348 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.032 -5.905 4.734 1.00 0.00 C ATOM 131 OH TYR A 9 -0.082 -6.655 5.372 1.00 0.00 O ATOM 0 H TYR A 9 -5.681 -2.555 1.356 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.047 -4.725 0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.514 -2.720 2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.696 -3.199 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.518 -4.251 1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.130 -4.705 5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.177 -5.594 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.447 -6.049 6.332 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.421 -6.936 6.248 1.00 0.00 H new ATOM 141 N GLU A 10 -6.410 -5.441 3.094 1.00 0.00 N ATOM 142 CA GLU A 10 -7.068 -6.560 3.749 1.00 0.00 C ATOM 143 C GLU A 10 -7.794 -7.465 2.776 1.00 0.00 C ATOM 144 O GLU A 10 -7.706 -8.693 2.882 1.00 0.00 O ATOM 145 CB GLU A 10 -7.999 -6.093 4.842 1.00 0.00 C ATOM 146 CG GLU A 10 -7.300 -5.706 6.111 1.00 0.00 C ATOM 147 CD GLU A 10 -6.626 -6.881 6.759 1.00 0.00 C ATOM 148 OE1 GLU A 10 -7.323 -7.703 7.394 1.00 0.00 O ATOM 149 OE2 GLU A 10 -5.400 -7.008 6.656 1.00 0.00 O ATOM 0 H GLU A 10 -6.808 -4.527 3.311 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.275 -7.153 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.571 -5.239 4.479 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.714 -6.886 5.060 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.560 -4.935 5.897 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.020 -5.272 6.805 1.00 0.00 H new ATOM 156 N VAL A 11 -8.474 -6.883 1.812 1.00 0.00 N ATOM 157 CA VAL A 11 -9.199 -7.674 0.839 1.00 0.00 C ATOM 158 C VAL A 11 -8.215 -8.433 -0.061 1.00 0.00 C ATOM 159 O VAL A 11 -8.472 -9.557 -0.460 1.00 0.00 O ATOM 160 CB VAL A 11 -10.186 -6.820 0.003 1.00 0.00 C ATOM 161 CG1 VAL A 11 -11.008 -7.695 -0.925 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.107 -6.043 0.920 1.00 0.00 C ATOM 0 H VAL A 11 -8.541 -5.874 1.680 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.805 -8.397 1.384 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.605 -6.124 -0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.693 -7.072 -1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.344 -8.228 -1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.579 -8.414 -0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.796 -5.446 0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.673 -6.737 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.516 -5.385 1.557 1.00 0.00 H new ATOM 172 N CYS A 12 -7.072 -7.818 -0.319 1.00 0.00 N ATOM 173 CA CYS A 12 -5.971 -8.429 -1.070 1.00 0.00 C ATOM 174 C CYS A 12 -5.562 -9.760 -0.429 1.00 0.00 C ATOM 175 O CYS A 12 -5.410 -10.785 -1.113 1.00 0.00 O ATOM 176 CB CYS A 12 -4.777 -7.458 -1.084 1.00 0.00 C ATOM 177 SG CYS A 12 -3.241 -8.082 -1.834 1.00 0.00 S ATOM 0 H CYS A 12 -6.874 -6.866 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.294 -8.628 -2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.076 -6.555 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.562 -7.165 -0.056 1.00 0.00 H new ATOM 182 N ARG A 13 -5.444 -9.745 0.895 1.00 0.00 N ATOM 183 CA ARG A 13 -5.069 -10.924 1.662 1.00 0.00 C ATOM 184 C ARG A 13 -6.223 -11.927 1.598 1.00 0.00 C ATOM 185 O ARG A 13 -6.021 -13.108 1.321 1.00 0.00 O ATOM 186 CB ARG A 13 -4.789 -10.524 3.132 1.00 0.00 C ATOM 187 CG ARG A 13 -3.828 -9.341 3.274 1.00 0.00 C ATOM 188 CD ARG A 13 -3.697 -8.833 4.716 1.00 0.00 C ATOM 189 NE ARG A 13 -2.904 -9.704 5.598 1.00 0.00 N ATOM 190 CZ ARG A 13 -2.952 -9.705 6.945 1.00 0.00 C ATOM 191 NH1 ARG A 13 -3.799 -8.912 7.595 1.00 0.00 N ATOM 192 NH2 ARG A 13 -2.116 -10.488 7.634 1.00 0.00 N ATOM 0 H ARG A 13 -5.606 -8.915 1.465 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.166 -11.373 1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.732 -10.275 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.375 -11.383 3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.844 -9.636 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.172 -8.525 2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.242 -7.843 4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.695 -8.719 5.140 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.264 -10.362 5.153 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.421 -8.294 7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.826 -8.922 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.448 -11.079 7.140 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.146 -10.494 8.654 1.00 0.00 H new ATOM 206 N LEU A 14 -7.436 -11.417 1.799 1.00 0.00 N ATOM 207 CA LEU A 14 -8.661 -12.220 1.796 1.00 0.00 C ATOM 208 C LEU A 14 -8.847 -12.975 0.474 1.00 0.00 C ATOM 209 O LEU A 14 -9.144 -14.168 0.482 1.00 0.00 O ATOM 210 CB LEU A 14 -9.883 -11.331 2.071 1.00 0.00 C ATOM 211 CG LEU A 14 -11.244 -12.039 2.149 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.273 -13.054 3.286 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.360 -11.021 2.313 1.00 0.00 C ATOM 0 H LEU A 14 -7.600 -10.425 1.970 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.567 -12.961 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.718 -10.806 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.937 -10.574 1.289 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.398 -12.580 1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.249 -13.539 3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.500 -13.805 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.091 -12.545 4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.318 -11.537 2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.202 -10.453 3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.361 -10.342 1.460 1.00 0.00 H new ATOM 225 N ARG A 15 -8.647 -12.279 -0.648 1.00 0.00 N ATOM 226 CA ARG A 15 -8.793 -12.874 -1.986 1.00 0.00 C ATOM 227 C ARG A 15 -7.919 -14.099 -2.127 1.00 0.00 C ATOM 228 O ARG A 15 -8.386 -15.169 -2.542 1.00 0.00 O ATOM 229 CB ARG A 15 -8.437 -11.877 -3.105 1.00 0.00 C ATOM 230 CG ARG A 15 -9.342 -10.663 -3.205 1.00 0.00 C ATOM 231 CD ARG A 15 -10.785 -11.039 -3.497 1.00 0.00 C ATOM 232 NE ARG A 15 -11.637 -9.852 -3.568 1.00 0.00 N ATOM 233 CZ ARG A 15 -12.971 -9.858 -3.651 1.00 0.00 C ATOM 234 NH1 ARG A 15 -13.635 -11.003 -3.785 1.00 0.00 N ATOM 235 NH2 ARG A 15 -13.633 -8.712 -3.623 1.00 0.00 N ATOM 0 H ARG A 15 -8.381 -11.294 -0.659 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.842 -13.152 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.413 -11.535 -2.952 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.457 -12.404 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.297 -10.102 -2.272 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.975 -10.003 -3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.838 -11.585 -4.439 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.154 -11.708 -2.720 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.174 -8.943 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.126 -11.886 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.653 -10.998 -3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.125 -7.832 -3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.651 -8.709 -3.686 1.00 0.00 H new ATOM 249 N CYS A 16 -6.681 -13.954 -1.733 1.00 0.00 N ATOM 250 CA CYS A 16 -5.718 -15.020 -1.830 1.00 0.00 C ATOM 251 C CYS A 16 -6.063 -16.184 -0.909 1.00 0.00 C ATOM 252 O CYS A 16 -5.923 -17.313 -1.291 1.00 0.00 O ATOM 253 CB CYS A 16 -4.319 -14.471 -1.589 1.00 0.00 C ATOM 254 SG CYS A 16 -3.851 -13.226 -2.837 1.00 0.00 S ATOM 0 H CYS A 16 -6.311 -13.091 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.747 -15.430 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.270 -14.025 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.600 -15.290 -1.606 1.00 0.00 H new ATOM 259 N GLN A 17 -6.611 -15.888 0.266 1.00 0.00 N ATOM 260 CA GLN A 17 -6.993 -16.931 1.242 1.00 0.00 C ATOM 261 C GLN A 17 -8.177 -17.771 0.745 1.00 0.00 C ATOM 262 O GLN A 17 -8.420 -18.885 1.233 1.00 0.00 O ATOM 263 CB GLN A 17 -7.365 -16.291 2.572 1.00 0.00 C ATOM 264 CG GLN A 17 -6.230 -15.533 3.229 1.00 0.00 C ATOM 265 CD GLN A 17 -6.647 -14.784 4.480 1.00 0.00 C ATOM 266 OE1 GLN A 17 -5.848 -14.594 5.391 1.00 0.00 O ATOM 267 NE2 GLN A 17 -7.878 -14.335 4.534 1.00 0.00 N ATOM 0 H GLN A 17 -6.805 -14.936 0.576 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.132 -17.588 1.367 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.201 -15.609 2.414 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.712 -17.068 3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.435 -16.234 3.483 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.814 -14.825 2.513 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.519 -14.509 3.760 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.195 -13.811 5.350 1.00 0.00 H new ATOM 276 N VAL A 18 -8.933 -17.221 -0.179 1.00 0.00 N ATOM 277 CA VAL A 18 -10.069 -17.925 -0.742 1.00 0.00 C ATOM 278 C VAL A 18 -9.651 -18.659 -2.009 1.00 0.00 C ATOM 279 O VAL A 18 -10.028 -19.810 -2.234 1.00 0.00 O ATOM 280 CB VAL A 18 -11.239 -16.955 -1.064 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.446 -17.704 -1.627 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.639 -16.159 0.171 1.00 0.00 C ATOM 0 H VAL A 18 -8.783 -16.286 -0.559 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.417 -18.642 0.002 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.887 -16.260 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.246 -16.996 -1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.160 -18.217 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.794 -18.434 -0.897 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.460 -15.487 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.957 -16.843 0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.787 -15.576 0.520 1.00 0.00 H new ATOM 292 N ALA A 19 -8.857 -18.000 -2.817 1.00 0.00 N ATOM 293 CA ALA A 19 -8.415 -18.560 -4.077 1.00 0.00 C ATOM 294 C ALA A 19 -7.361 -19.639 -3.862 1.00 0.00 C ATOM 295 O ALA A 19 -7.448 -20.736 -4.426 1.00 0.00 O ATOM 296 CB ALA A 19 -7.867 -17.460 -4.965 1.00 0.00 C ATOM 0 H ALA A 19 -8.499 -17.065 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.273 -19.023 -4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.536 -17.887 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.647 -16.722 -5.153 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.024 -16.979 -4.470 1.00 0.00 H new ATOM 302 N GLU A 20 -6.408 -19.337 -3.025 1.00 0.00 N ATOM 303 CA GLU A 20 -5.292 -20.194 -2.768 1.00 0.00 C ATOM 304 C GLU A 20 -5.329 -20.649 -1.322 1.00 0.00 C ATOM 305 O GLU A 20 -6.049 -20.087 -0.504 1.00 0.00 O ATOM 306 CB GLU A 20 -3.995 -19.416 -3.007 1.00 0.00 C ATOM 307 CG GLU A 20 -3.842 -18.843 -4.405 1.00 0.00 C ATOM 308 CD GLU A 20 -3.797 -19.899 -5.475 1.00 0.00 C ATOM 309 OE1 GLU A 20 -2.742 -20.565 -5.622 1.00 0.00 O ATOM 310 OE2 GLU A 20 -4.779 -20.051 -6.233 1.00 0.00 O ATOM 0 H GLU A 20 -6.388 -18.468 -2.492 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.337 -21.059 -3.430 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.940 -18.599 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.151 -20.075 -2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.672 -18.166 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.929 -18.250 -4.450 1.00 0.00 H new ATOM 317 N ARG A 21 -4.576 -21.671 -1.009 1.00 0.00 N ATOM 318 CA ARG A 21 -4.458 -22.135 0.363 1.00 0.00 C ATOM 319 C ARG A 21 -3.003 -22.221 0.755 1.00 0.00 C ATOM 320 O ARG A 21 -2.654 -22.837 1.759 1.00 0.00 O ATOM 321 CB ARG A 21 -5.132 -23.500 0.562 1.00 0.00 C ATOM 322 CG ARG A 21 -6.647 -23.503 0.403 1.00 0.00 C ATOM 323 CD ARG A 21 -7.324 -22.524 1.361 1.00 0.00 C ATOM 324 NE ARG A 21 -6.948 -22.761 2.763 1.00 0.00 N ATOM 325 CZ ARG A 21 -6.811 -21.801 3.685 1.00 0.00 C ATOM 326 NH1 ARG A 21 -7.098 -20.534 3.380 1.00 0.00 N ATOM 327 NH2 ARG A 21 -6.404 -22.110 4.915 1.00 0.00 N ATOM 0 H ARG A 21 -4.030 -22.205 -1.684 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.969 -21.414 1.001 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.706 -24.205 -0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.886 -23.867 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.904 -23.243 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.029 -24.508 0.582 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.057 -21.504 1.083 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.406 -22.609 1.258 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.780 -23.724 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.422 -20.296 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.993 -19.804 4.084 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.196 -23.079 5.155 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.300 -21.377 5.617 1.00 0.00 H new ATOM 341 N GLY A 22 -2.158 -21.582 -0.017 1.00 0.00 N ATOM 342 CA GLY A 22 -0.748 -21.657 0.245 1.00 0.00 C ATOM 343 C GLY A 22 -0.239 -20.468 1.017 1.00 0.00 C ATOM 344 O GLY A 22 -0.610 -19.336 0.719 1.00 0.00 O ATOM 0 H GLY A 22 -2.421 -21.012 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.534 -22.568 0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.210 -21.730 -0.700 1.00 0.00 H new ATOM 348 N VAL A 23 0.638 -20.715 1.975 1.00 0.00 N ATOM 349 CA VAL A 23 1.171 -19.657 2.821 1.00 0.00 C ATOM 350 C VAL A 23 2.045 -18.696 2.007 1.00 0.00 C ATOM 351 O VAL A 23 1.996 -17.485 2.207 1.00 0.00 O ATOM 352 CB VAL A 23 1.957 -20.218 4.061 1.00 0.00 C ATOM 353 CG1 VAL A 23 3.209 -20.991 3.660 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.294 -19.114 5.052 1.00 0.00 C ATOM 0 H VAL A 23 0.999 -21.645 2.188 1.00 0.00 H new ATOM 0 HA VAL A 23 0.318 -19.103 3.213 1.00 0.00 H new ATOM 0 HB VAL A 23 1.290 -20.926 4.553 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.713 -21.356 4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.929 -21.836 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.881 -20.334 3.107 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.837 -19.537 5.897 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.913 -18.362 4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.374 -18.651 5.408 1.00 0.00 H new ATOM 364 N GLU A 24 2.786 -19.238 1.047 1.00 0.00 N ATOM 365 CA GLU A 24 3.643 -18.454 0.219 1.00 0.00 C ATOM 366 C GLU A 24 2.795 -17.628 -0.731 1.00 0.00 C ATOM 367 O GLU A 24 3.125 -16.483 -1.037 1.00 0.00 O ATOM 368 CB GLU A 24 4.582 -19.366 -0.554 1.00 0.00 C ATOM 369 CG GLU A 24 5.513 -18.636 -1.465 1.00 0.00 C ATOM 370 CD GLU A 24 6.360 -19.562 -2.283 1.00 0.00 C ATOM 371 OE1 GLU A 24 5.972 -19.907 -3.413 1.00 0.00 O ATOM 372 OE2 GLU A 24 7.428 -19.984 -1.808 1.00 0.00 O ATOM 0 H GLU A 24 2.797 -20.236 0.835 1.00 0.00 H new ATOM 0 HA GLU A 24 4.244 -17.783 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.167 -19.954 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.990 -20.069 -1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.936 -17.994 -2.130 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.158 -17.985 -0.874 1.00 0.00 H new ATOM 379 N GLN A 25 1.683 -18.216 -1.161 1.00 0.00 N ATOM 380 CA GLN A 25 0.743 -17.550 -2.047 1.00 0.00 C ATOM 381 C GLN A 25 0.255 -16.270 -1.386 1.00 0.00 C ATOM 382 O GLN A 25 0.392 -15.179 -1.954 1.00 0.00 O ATOM 383 CB GLN A 25 -0.445 -18.464 -2.374 1.00 0.00 C ATOM 384 CG GLN A 25 -0.056 -19.801 -2.992 1.00 0.00 C ATOM 385 CD GLN A 25 0.665 -19.660 -4.313 1.00 0.00 C ATOM 386 OE1 GLN A 25 1.890 -19.552 -4.358 1.00 0.00 O ATOM 387 NE2 GLN A 25 -0.071 -19.695 -5.389 1.00 0.00 N ATOM 0 H GLN A 25 1.411 -19.165 -0.904 1.00 0.00 H new ATOM 0 HA GLN A 25 1.248 -17.311 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.008 -18.650 -1.459 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.113 -17.941 -3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.581 -20.345 -2.294 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.954 -20.401 -3.138 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.084 -19.785 -5.311 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.366 -19.632 -6.308 1.00 0.00 H new ATOM 396 N GLN A 26 -0.263 -16.400 -0.167 1.00 0.00 N ATOM 397 CA GLN A 26 -0.704 -15.256 0.597 1.00 0.00 C ATOM 398 C GLN A 26 0.425 -14.299 0.914 1.00 0.00 C ATOM 399 O GLN A 26 0.251 -13.103 0.751 1.00 0.00 O ATOM 400 CB GLN A 26 -1.483 -15.636 1.866 1.00 0.00 C ATOM 401 CG GLN A 26 -2.925 -16.058 1.616 1.00 0.00 C ATOM 402 CD GLN A 26 -3.078 -17.371 0.890 1.00 0.00 C ATOM 403 OE1 GLN A 26 -3.085 -17.418 -0.329 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.262 -18.425 1.624 1.00 0.00 N ATOM 0 H GLN A 26 -0.384 -17.295 0.307 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.404 -14.733 -0.054 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.961 -16.450 2.368 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.479 -14.786 2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.441 -16.125 2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.423 -15.279 1.039 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.249 -18.347 2.641 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.419 -19.332 1.184 1.00 0.00 H new ATOM 413 N ARG A 27 1.590 -14.811 1.318 1.00 0.00 N ATOM 414 CA ARG A 27 2.728 -13.931 1.630 1.00 0.00 C ATOM 415 C ARG A 27 3.143 -13.088 0.425 1.00 0.00 C ATOM 416 O ARG A 27 3.421 -11.897 0.564 1.00 0.00 O ATOM 417 CB ARG A 27 3.925 -14.685 2.240 1.00 0.00 C ATOM 418 CG ARG A 27 3.657 -15.219 3.642 1.00 0.00 C ATOM 419 CD ARG A 27 4.885 -15.881 4.258 1.00 0.00 C ATOM 420 NE ARG A 27 4.604 -16.365 5.623 1.00 0.00 N ATOM 421 CZ ARG A 27 5.509 -16.848 6.500 1.00 0.00 C ATOM 422 NH1 ARG A 27 6.796 -16.944 6.169 1.00 0.00 N ATOM 423 NH2 ARG A 27 5.109 -17.227 7.711 1.00 0.00 N ATOM 0 H ARG A 27 1.773 -15.808 1.436 1.00 0.00 H new ATOM 0 HA ARG A 27 2.376 -13.247 2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.191 -15.517 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.786 -14.018 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.329 -14.400 4.283 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.840 -15.940 3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.204 -16.715 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.710 -15.169 4.285 1.00 0.00 H new ATOM 0 HE ARG A 27 3.633 -16.331 5.934 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.108 -16.651 5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.470 -17.311 6.841 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.125 -17.151 7.970 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.786 -17.593 8.380 1.00 0.00 H new ATOM 437 N LYS A 28 3.144 -13.687 -0.763 1.00 0.00 N ATOM 438 CA LYS A 28 3.430 -12.936 -1.984 1.00 0.00 C ATOM 439 C LYS A 28 2.368 -11.855 -2.201 1.00 0.00 C ATOM 440 O LYS A 28 2.698 -10.712 -2.508 1.00 0.00 O ATOM 441 CB LYS A 28 3.512 -13.852 -3.212 1.00 0.00 C ATOM 442 CG LYS A 28 4.718 -14.787 -3.245 1.00 0.00 C ATOM 443 CD LYS A 28 4.692 -15.639 -4.507 1.00 0.00 C ATOM 444 CE LYS A 28 5.900 -16.558 -4.627 1.00 0.00 C ATOM 445 NZ LYS A 28 7.173 -15.816 -4.737 1.00 0.00 N ATOM 0 H LYS A 28 2.953 -14.678 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 28 4.405 -12.464 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.604 -14.454 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.529 -13.231 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.639 -14.205 -3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.713 -15.429 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.783 -16.240 -4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.650 -14.986 -5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.940 -17.213 -3.757 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.780 -17.197 -5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.942 -16.477 -4.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.094 -15.101 -5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.381 -15.347 -3.832 1.00 0.00 H new ATOM 459 N CYS A 29 1.102 -12.224 -2.002 1.00 0.00 N ATOM 460 CA CYS A 29 -0.023 -11.289 -2.119 1.00 0.00 C ATOM 461 C CYS A 29 0.156 -10.114 -1.172 1.00 0.00 C ATOM 462 O CYS A 29 0.000 -8.944 -1.563 1.00 0.00 O ATOM 463 CB CYS A 29 -1.343 -11.985 -1.783 1.00 0.00 C ATOM 464 SG CYS A 29 -1.835 -13.304 -2.921 1.00 0.00 S ATOM 0 H CYS A 29 0.826 -13.175 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.047 -10.933 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.269 -12.403 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.134 -11.235 -1.758 1.00 0.00 H new ATOM 469 N GLU A 30 0.510 -10.429 0.064 1.00 0.00 N ATOM 470 CA GLU A 30 0.709 -9.437 1.083 1.00 0.00 C ATOM 471 C GLU A 30 1.844 -8.522 0.720 1.00 0.00 C ATOM 472 O GLU A 30 1.707 -7.332 0.839 1.00 0.00 O ATOM 473 CB GLU A 30 0.947 -10.073 2.440 1.00 0.00 C ATOM 474 CG GLU A 30 -0.186 -10.966 2.882 1.00 0.00 C ATOM 475 CD GLU A 30 0.021 -11.539 4.239 1.00 0.00 C ATOM 476 OE1 GLU A 30 0.947 -12.326 4.436 1.00 0.00 O ATOM 477 OE2 GLU A 30 -0.767 -11.233 5.145 1.00 0.00 O ATOM 0 H GLU A 30 0.665 -11.386 0.380 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.204 -8.846 1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.868 -10.655 2.405 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.094 -9.288 3.182 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.115 -10.396 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.302 -11.778 2.164 1.00 0.00 H new ATOM 484 N GLN A 31 2.942 -9.089 0.233 1.00 0.00 N ATOM 485 CA GLN A 31 4.103 -8.304 -0.176 1.00 0.00 C ATOM 486 C GLN A 31 3.722 -7.299 -1.265 1.00 0.00 C ATOM 487 O GLN A 31 3.981 -6.106 -1.119 1.00 0.00 O ATOM 488 CB GLN A 31 5.237 -9.214 -0.662 1.00 0.00 C ATOM 489 CG GLN A 31 6.517 -8.472 -1.042 1.00 0.00 C ATOM 490 CD GLN A 31 7.158 -7.741 0.129 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.044 -8.163 1.284 1.00 0.00 O ATOM 492 NE2 GLN A 31 7.841 -6.663 -0.150 1.00 0.00 N ATOM 0 H GLN A 31 3.053 -10.096 0.111 1.00 0.00 H new ATOM 0 HA GLN A 31 4.457 -7.752 0.695 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.468 -9.937 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.888 -9.780 -1.526 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.233 -9.184 -1.453 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.292 -7.754 -1.831 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.915 -6.342 -1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.300 -6.142 0.597 1.00 0.00 H new ATOM 501 N VAL A 32 3.065 -7.787 -2.319 1.00 0.00 N ATOM 502 CA VAL A 32 2.634 -6.942 -3.447 1.00 0.00 C ATOM 503 C VAL A 32 1.779 -5.768 -2.951 1.00 0.00 C ATOM 504 O VAL A 32 2.031 -4.596 -3.286 1.00 0.00 O ATOM 505 CB VAL A 32 1.822 -7.764 -4.505 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.316 -6.876 -5.637 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.666 -8.887 -5.078 1.00 0.00 C ATOM 0 H VAL A 32 2.816 -8.771 -2.420 1.00 0.00 H new ATOM 0 HA VAL A 32 3.536 -6.558 -3.923 1.00 0.00 H new ATOM 0 HB VAL A 32 0.961 -8.189 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.757 -7.480 -6.352 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.665 -6.102 -5.229 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.163 -6.410 -6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.082 -9.444 -5.810 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.549 -8.468 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.975 -9.556 -4.275 1.00 0.00 H new ATOM 517 N CYS A 33 0.814 -6.075 -2.129 1.00 0.00 N ATOM 518 CA CYS A 33 -0.072 -5.073 -1.601 1.00 0.00 C ATOM 519 C CYS A 33 0.584 -4.194 -0.526 1.00 0.00 C ATOM 520 O CYS A 33 0.280 -3.010 -0.421 1.00 0.00 O ATOM 521 CB CYS A 33 -1.385 -5.712 -1.141 1.00 0.00 C ATOM 522 SG CYS A 33 -2.354 -6.400 -2.541 1.00 0.00 S ATOM 0 H CYS A 33 0.619 -7.023 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.309 -4.381 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.169 -6.506 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.985 -4.967 -0.618 1.00 0.00 H new ATOM 527 N GLU A 34 1.518 -4.739 0.222 1.00 0.00 N ATOM 528 CA GLU A 34 2.194 -3.980 1.259 1.00 0.00 C ATOM 529 C GLU A 34 3.137 -2.932 0.647 1.00 0.00 C ATOM 530 O GLU A 34 3.416 -1.913 1.263 1.00 0.00 O ATOM 531 CB GLU A 34 2.927 -4.906 2.253 1.00 0.00 C ATOM 532 CG GLU A 34 3.572 -4.187 3.425 1.00 0.00 C ATOM 533 CD GLU A 34 4.085 -5.125 4.488 1.00 0.00 C ATOM 534 OE1 GLU A 34 5.086 -5.832 4.257 1.00 0.00 O ATOM 535 OE2 GLU A 34 3.504 -5.161 5.598 1.00 0.00 O ATOM 0 H GLU A 34 1.829 -5.706 0.134 1.00 0.00 H new ATOM 0 HA GLU A 34 1.436 -3.443 1.829 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.218 -5.639 2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.696 -5.460 1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.398 -3.577 3.059 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.846 -3.507 3.870 1.00 0.00 H new ATOM 542 N GLU A 35 3.592 -3.169 -0.578 1.00 0.00 N ATOM 543 CA GLU A 35 4.445 -2.203 -1.278 1.00 0.00 C ATOM 544 C GLU A 35 3.744 -0.862 -1.448 1.00 0.00 C ATOM 545 O GLU A 35 4.294 0.186 -1.098 1.00 0.00 O ATOM 546 CB GLU A 35 4.858 -2.720 -2.632 1.00 0.00 C ATOM 547 CG GLU A 35 5.717 -3.945 -2.586 1.00 0.00 C ATOM 548 CD GLU A 35 6.088 -4.389 -3.951 1.00 0.00 C ATOM 549 OE1 GLU A 35 7.088 -3.879 -4.498 1.00 0.00 O ATOM 550 OE2 GLU A 35 5.403 -5.236 -4.514 1.00 0.00 O ATOM 0 H GLU A 35 3.388 -4.016 -1.109 1.00 0.00 H new ATOM 0 HA GLU A 35 5.333 -2.063 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.962 -2.940 -3.213 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.396 -1.933 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.619 -3.739 -2.010 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.186 -4.746 -2.072 1.00 0.00 H new ATOM 557 N ARG A 36 2.522 -0.899 -1.961 1.00 0.00 N ATOM 558 CA ARG A 36 1.750 0.324 -2.155 1.00 0.00 C ATOM 559 C ARG A 36 1.304 0.901 -0.819 1.00 0.00 C ATOM 560 O ARG A 36 1.202 2.111 -0.659 1.00 0.00 O ATOM 561 CB ARG A 36 0.541 0.118 -3.096 1.00 0.00 C ATOM 562 CG ARG A 36 -0.386 -1.010 -2.696 1.00 0.00 C ATOM 563 CD ARG A 36 -1.655 -1.033 -3.522 1.00 0.00 C ATOM 564 NE ARG A 36 -2.434 -2.249 -3.261 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.734 -2.421 -3.544 1.00 0.00 C ATOM 566 NH1 ARG A 36 -4.511 -1.386 -3.815 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.269 -3.637 -3.498 1.00 0.00 N ATOM 0 H ARG A 36 2.046 -1.754 -2.249 1.00 0.00 H new ATOM 0 HA ARG A 36 2.411 1.041 -2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.032 1.044 -3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.910 -0.073 -4.104 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.134 -1.961 -2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.643 -0.909 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.258 -0.155 -3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.404 -0.979 -4.581 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.944 -3.031 -2.827 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.124 -0.442 -3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.498 -1.531 -4.029 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.691 -4.439 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.257 -3.768 -3.713 1.00 0.00 H new ATOM 581 N LEU A 37 1.078 0.031 0.146 1.00 0.00 N ATOM 582 CA LEU A 37 0.655 0.439 1.481 1.00 0.00 C ATOM 583 C LEU A 37 1.776 1.126 2.236 1.00 0.00 C ATOM 584 O LEU A 37 1.530 2.003 3.063 1.00 0.00 O ATOM 585 CB LEU A 37 0.104 -0.755 2.265 1.00 0.00 C ATOM 586 CG LEU A 37 -1.403 -1.041 2.135 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.198 -0.010 2.907 1.00 0.00 C ATOM 588 CD2 LEU A 37 -1.858 -1.049 0.683 1.00 0.00 C ATOM 0 H LEU A 37 1.181 -0.977 0.032 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.148 1.167 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.646 -1.646 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.330 -0.601 3.320 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.581 -2.033 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.262 -0.222 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.917 -0.047 3.960 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.988 0.983 2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.927 -1.255 0.638 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.656 -0.077 0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.317 -1.821 0.136 1.00 0.00 H new ATOM 600 N ARG A 38 3.001 0.753 1.906 1.00 0.00 N ATOM 601 CA ARG A 38 4.205 1.334 2.494 1.00 0.00 C ATOM 602 C ARG A 38 4.272 2.821 2.150 1.00 0.00 C ATOM 603 O ARG A 38 4.681 3.659 2.968 1.00 0.00 O ATOM 604 CB ARG A 38 5.444 0.613 1.938 1.00 0.00 C ATOM 605 CG ARG A 38 6.750 0.973 2.618 1.00 0.00 C ATOM 606 CD ARG A 38 6.701 0.571 4.070 1.00 0.00 C ATOM 607 NE ARG A 38 7.933 0.839 4.788 1.00 0.00 N ATOM 608 CZ ARG A 38 8.009 0.931 6.116 1.00 0.00 C ATOM 609 NH1 ARG A 38 6.906 0.822 6.864 1.00 0.00 N ATOM 610 NH2 ARG A 38 9.176 1.146 6.697 1.00 0.00 N ATOM 0 H ARG A 38 3.194 0.029 1.214 1.00 0.00 H new ATOM 0 HA ARG A 38 4.177 1.217 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.290 -0.463 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.531 0.838 0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.580 0.471 2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.930 2.045 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 38 5.883 1.101 4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.476 -0.493 4.136 1.00 0.00 H new ATOM 0 HE ARG A 38 8.788 0.964 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.001 0.668 6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.969 0.893 7.880 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.018 1.242 6.130 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.235 1.216 7.713 1.00 0.00 H new